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 1xq7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPVVTDKVYF DITIGDEPVG RVVIGLFGND VPKTVENFKQ LASGENGFGY DATA SEQUENCE KGSIFHRVIR NFMIQGGDFT NFDGTGGKSI YGTRFDDENL KIKHFVGAVS DATA SEQUENCE MANAGPNSNG SQFFVTTAPT PWLDGRHVVF GKVVEGMDVV KKVENTKTGL DATA SEQUENCE NDKPKKAVKI NDCGVL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.115 176.300 -0.309 0.000 1.140 1 M CA 0.000 55.145 55.300 -0.259 0.000 0.988 1 M CB 0.000 32.468 32.600 -0.219 0.000 1.302 2 P HA 0.378 nan 4.420 nan 0.000 0.275 2 P C -1.181 175.861 177.300 -0.431 0.000 1.228 2 P CA -0.578 62.146 63.100 -0.626 0.000 0.786 2 P CB 0.687 31.582 31.700 -1.341 0.000 0.927 3 V N 2.748 122.566 119.914 -0.160 0.000 2.509 3 V HA 0.109 4.230 4.120 0.001 0.000 0.284 3 V C 0.361 176.571 176.094 0.193 0.000 1.047 3 V CA -0.685 61.620 62.300 0.009 0.000 0.952 3 V CB 1.650 33.473 31.823 0.001 0.000 0.988 3 V HN 0.285 nan 8.190 nan 0.000 0.469 4 V N 5.157 125.197 119.914 0.210 0.000 2.455 4 V HA 0.168 4.288 4.120 0.001 0.000 0.273 4 V C 1.270 177.430 176.094 0.111 0.000 1.045 4 V CA 0.680 63.102 62.300 0.203 0.000 0.976 4 V CB 1.101 33.004 31.823 0.134 0.000 0.993 4 V HN 1.141 nan 8.190 nan 0.000 0.475 5 T N 0.038 114.654 114.554 0.102 0.000 2.990 5 T HA 0.254 4.604 4.350 0.001 0.000 0.250 5 T C 0.034 174.763 174.700 0.048 0.000 1.041 5 T CA 0.146 62.287 62.100 0.068 0.000 1.010 5 T CB 0.078 68.990 68.868 0.074 0.000 1.003 5 T HN 0.747 nan 8.240 nan 0.000 0.499 6 D N -0.395 120.031 120.400 0.043 0.000 2.623 6 D HA 0.599 5.239 4.640 0.001 0.000 0.241 6 D C -1.480 174.830 176.300 0.017 0.000 1.241 6 D CA -0.932 53.086 54.000 0.031 0.000 0.788 6 D CB 1.498 42.320 40.800 0.037 0.000 1.413 6 D HN 0.040 nan 8.370 nan 0.000 0.429 7 K N 0.332 120.742 120.400 0.015 0.000 2.422 7 K HA 0.753 5.074 4.320 0.001 0.000 0.251 7 K C -1.510 175.092 176.600 0.005 0.000 0.933 7 K CA -1.089 55.200 56.287 0.003 0.000 0.798 7 K CB 2.924 35.428 32.500 0.007 0.000 1.238 7 K HN 0.250 nan 8.250 nan 0.000 0.428 8 V N 2.683 122.578 119.914 -0.033 0.000 2.823 8 V HA 0.436 4.557 4.120 0.001 0.000 0.312 8 V C -1.293 174.688 176.094 -0.188 0.000 1.072 8 V CA -0.855 61.367 62.300 -0.130 0.000 0.937 8 V CB 1.534 33.257 31.823 -0.166 0.000 1.013 8 V HN 0.751 nan 8.190 nan 0.000 0.430 9 Y N 2.335 122.471 120.300 -0.273 0.000 2.487 9 Y HA 0.887 5.439 4.550 0.003 0.000 0.337 9 Y C -1.580 174.153 175.900 -0.278 0.000 1.076 9 Y CA -1.688 56.267 58.100 -0.241 0.000 1.115 9 Y CB 1.510 39.922 38.460 -0.080 0.000 1.235 9 Y HN 0.365 nan 8.280 nan 0.000 0.468 10 F N 2.402 122.460 119.950 0.179 0.000 2.499 10 F HA 0.311 4.838 4.527 -0.000 0.000 0.333 10 F C -0.864 175.084 175.800 0.246 0.000 1.138 10 F CA -1.613 56.474 58.000 0.144 0.000 0.945 10 F CB 1.500 40.610 39.000 0.184 0.000 1.181 10 F HN 0.537 nan 8.300 nan 0.000 0.435 11 D N 4.884 125.553 120.400 0.448 0.000 2.339 11 D HA 0.284 4.925 4.640 0.001 0.000 0.241 11 D C 0.113 176.559 176.300 0.245 0.000 1.183 11 D CA 0.104 54.288 54.000 0.307 0.000 0.859 11 D CB 1.496 42.459 40.800 0.272 0.000 1.067 11 D HN 0.183 nan 8.370 nan 0.000 0.484 12 I N 2.238 122.929 120.570 0.202 0.000 2.385 12 I HA 0.189 4.359 4.170 0.001 0.000 0.294 12 I C 0.984 177.173 176.117 0.119 0.000 0.988 12 I CA -0.439 60.962 61.300 0.169 0.000 1.265 12 I CB 1.434 39.516 38.000 0.136 0.000 1.388 12 I HN 0.221 nan 8.210 nan 0.000 0.480 13 T N 4.115 118.736 114.554 0.113 0.000 2.912 13 T HA 0.788 5.138 4.350 0.001 0.000 0.288 13 T C -0.449 174.296 174.700 0.074 0.000 1.030 13 T CA -0.711 61.439 62.100 0.082 0.000 1.020 13 T CB 2.220 71.134 68.868 0.076 0.000 1.056 13 T HN 0.329 nan 8.240 nan 0.000 0.480 14 I N 1.624 122.226 120.570 0.053 0.000 2.410 14 I HA 0.533 4.703 4.170 0.001 0.000 0.286 14 I C 1.094 177.234 176.117 0.038 0.000 1.009 14 I CA -0.676 60.651 61.300 0.045 0.000 1.111 14 I CB 1.470 39.488 38.000 0.030 0.000 1.262 14 I HN 1.129 nan 8.210 nan 0.000 0.443 15 G N 4.364 113.187 108.800 0.039 0.000 2.356 15 G HA2 -0.283 3.677 3.960 0.001 0.000 0.296 15 G HA3 -0.283 3.677 3.960 0.001 0.000 0.296 15 G C 0.353 175.271 174.900 0.030 0.000 1.022 15 G CA 0.591 45.710 45.100 0.031 0.000 0.961 15 G HN 0.872 nan 8.290 nan 0.000 0.510 16 D N -2.114 118.307 120.400 0.036 0.000 2.603 16 D HA -0.160 4.480 4.640 0.001 0.000 0.180 16 D C 0.499 176.821 176.300 0.036 0.000 0.972 16 D CA 2.079 56.101 54.000 0.036 0.000 1.022 16 D CB -0.900 39.916 40.800 0.027 0.000 1.079 16 D HN 0.811 nan 8.370 nan 0.000 0.455 17 E N 1.938 122.159 120.200 0.034 0.000 2.259 17 E HA 0.407 4.757 4.350 0.001 0.000 0.281 17 E C -2.596 174.027 176.600 0.039 0.000 1.027 17 E CA -1.893 54.527 56.400 0.033 0.000 0.838 17 E CB 1.112 30.827 29.700 0.026 0.000 1.066 17 E HN -0.109 nan 8.360 nan 0.000 0.401 18 P HA -0.035 nan 4.420 nan 0.000 0.271 18 P C 0.151 177.476 177.300 0.042 0.000 1.226 18 P CA 0.035 63.164 63.100 0.048 0.000 0.765 18 P CB 0.823 32.550 31.700 0.046 0.000 0.835 19 V N 0.609 120.551 119.914 0.047 0.000 3.528 19 V HA 0.619 4.739 4.120 0.001 0.000 0.294 19 V C 0.595 176.713 176.094 0.040 0.000 1.404 19 V CA 0.597 62.919 62.300 0.036 0.000 1.065 19 V CB -0.526 31.312 31.823 0.025 0.000 0.904 19 V HN 0.795 nan 8.190 nan 0.000 0.435 20 G N 0.755 109.589 108.800 0.056 0.000 2.384 20 G HA2 0.050 4.011 3.960 0.001 0.000 0.668 20 G HA3 0.050 4.011 3.960 0.001 0.000 0.668 20 G C -0.790 174.163 174.900 0.089 0.000 1.280 20 G CA -0.390 44.744 45.100 0.058 0.000 0.992 20 G HN 0.672 nan 8.290 nan 0.000 0.512 21 R N -0.714 119.836 120.500 0.084 0.000 2.407 21 R HA 0.709 5.050 4.340 0.001 0.000 0.303 21 R C -0.588 175.785 176.300 0.122 0.000 0.981 21 R CA -0.649 55.526 56.100 0.124 0.000 0.905 21 R CB 1.631 31.978 30.300 0.078 0.000 1.099 21 R HN 0.587 nan 8.270 nan 0.000 0.459 22 V N 4.775 124.795 119.914 0.177 0.000 2.513 22 V HA 0.400 4.520 4.120 0.001 0.000 0.299 22 V C -0.518 175.638 176.094 0.103 0.000 1.035 22 V CA -0.804 61.581 62.300 0.141 0.000 0.889 22 V CB 1.857 33.803 31.823 0.205 0.000 0.988 22 V HN 0.524 nan 8.190 nan 0.000 0.440 23 V N 5.948 125.891 119.914 0.047 0.000 2.417 23 V HA 0.513 4.634 4.120 0.001 0.000 0.291 23 V C -0.209 175.861 176.094 -0.040 0.000 1.024 23 V CA -0.420 61.882 62.300 0.003 0.000 0.861 23 V CB 1.701 33.534 31.823 0.016 0.000 0.985 23 V HN 0.671 nan 8.190 nan 0.000 0.436 24 I N 3.732 124.244 120.570 -0.098 0.000 2.354 24 I HA 0.571 4.741 4.170 0.001 0.000 0.292 24 I C 0.863 176.897 176.117 -0.138 0.000 0.989 24 I CA -0.135 61.080 61.300 -0.142 0.000 1.188 24 I CB 1.690 39.580 38.000 -0.184 0.000 1.342 24 I HN 0.730 nan 8.210 nan 0.000 0.457 25 G N 7.080 115.780 108.800 -0.166 0.000 2.348 25 G HA2 0.667 4.628 3.960 0.001 0.000 0.312 25 G HA3 0.667 4.628 3.960 0.001 0.000 0.312 25 G C -0.742 173.974 174.900 -0.306 0.000 1.126 25 G CA -0.474 44.540 45.100 -0.143 0.000 0.865 25 G HN 0.428 nan 8.290 nan 0.000 0.474 26 L N 1.216 122.324 121.223 -0.192 0.000 2.325 26 L HA 0.419 4.759 4.340 0.001 0.000 0.278 26 L C -0.226 176.611 176.870 -0.054 0.000 1.023 26 L CA -0.782 53.920 54.840 -0.231 0.000 0.811 26 L CB 2.085 44.133 42.059 -0.018 0.000 1.249 26 L HN 0.524 nan 8.230 nan 0.000 0.431 27 F N 1.393 121.374 119.950 0.053 0.000 2.640 27 F HA 0.130 4.658 4.527 0.001 0.000 0.354 27 F C 1.603 177.442 175.800 0.065 0.000 1.213 27 F CA -0.616 57.414 58.000 0.050 0.000 1.314 27 F CB 0.218 39.247 39.000 0.048 0.000 1.679 27 F HN 0.770 nan 8.300 nan 0.000 0.622 28 G N 0.459 109.386 108.800 0.211 0.000 2.534 28 G HA2 -0.206 3.755 3.960 0.001 0.000 0.217 28 G HA3 -0.206 3.755 3.960 0.001 0.000 0.217 28 G C 1.446 176.413 174.900 0.112 0.000 1.128 28 G CA 0.263 45.447 45.100 0.140 0.000 0.784 28 G HN 0.328 nan 8.290 nan 0.000 0.542 29 N N 0.773 119.537 118.700 0.107 0.000 2.446 29 N HA 0.023 4.763 4.740 0.001 0.000 0.179 29 N C 0.971 176.521 175.510 0.067 0.000 1.054 29 N CA 0.855 53.946 53.050 0.069 0.000 0.905 29 N CB 0.208 38.722 38.487 0.044 0.000 0.973 29 N HN 0.360 nan 8.380 nan 0.000 0.448 30 D N -0.868 119.593 120.400 0.102 0.000 2.394 30 D HA 0.039 4.680 4.640 0.001 0.000 0.226 30 D C 0.268 176.636 176.300 0.113 0.000 0.990 30 D CA 0.449 54.501 54.000 0.086 0.000 0.902 30 D CB 0.777 41.612 40.800 0.058 0.000 1.038 30 D HN 0.027 nan 8.370 nan 0.000 0.499 31 V N -1.047 118.962 119.914 0.158 0.000 2.462 31 V HA 0.330 4.450 4.120 0.001 0.000 0.257 31 V C -2.346 173.827 176.094 0.132 0.000 0.944 31 V CA -1.328 61.064 62.300 0.154 0.000 0.903 31 V CB 1.074 33.022 31.823 0.210 0.000 1.128 31 V HN -0.150 nan 8.190 nan 0.000 0.486 32 P HA -0.124 nan 4.420 nan 0.000 0.217 32 P C 1.605 178.945 177.300 0.066 0.000 1.150 32 P CA 1.445 64.590 63.100 0.075 0.000 0.832 32 P CB 0.518 32.248 31.700 0.051 0.000 0.787 33 K N -0.600 119.829 120.400 0.048 0.000 2.057 33 K HA -0.082 4.238 4.320 0.001 0.000 0.206 33 K C 1.875 178.500 176.600 0.042 0.000 1.050 33 K CA 1.818 58.108 56.287 0.005 0.000 0.935 33 K CB -0.620 31.811 32.500 -0.114 0.000 0.715 33 K HN -0.013 nan 8.250 nan 0.000 0.439 34 T N 0.392 115.020 114.554 0.123 0.000 2.777 34 T HA -0.091 4.260 4.350 0.001 0.000 0.266 34 T C 1.830 176.495 174.700 -0.058 0.000 1.040 34 T CA 1.279 63.457 62.100 0.130 0.000 1.141 34 T CB -0.106 68.832 68.868 0.116 0.000 0.868 34 T HN -0.012 nan 8.240 nan 0.000 0.444 35 V N 1.427 121.354 119.914 0.022 0.000 2.343 35 V HA -0.154 3.967 4.120 0.001 0.000 0.247 35 V C 2.557 178.696 176.094 0.075 0.000 1.051 35 V CA 1.784 64.125 62.300 0.068 0.000 1.036 35 V CB -0.499 31.394 31.823 0.116 0.000 0.654 35 V HN 0.542 nan 8.190 nan 0.000 0.451 36 E N 0.317 120.545 120.200 0.047 0.000 2.106 36 E HA -0.273 4.078 4.350 0.001 0.000 0.192 36 E C 2.056 178.616 176.600 -0.068 0.000 0.984 36 E CA 1.438 57.843 56.400 0.007 0.000 0.806 36 E CB -0.127 29.588 29.700 0.026 0.000 0.750 36 E HN 0.650 nan 8.360 nan 0.000 0.458 37 N N -0.114 118.531 118.700 -0.091 0.000 2.069 37 N HA -0.223 4.517 4.740 0.001 0.000 0.191 37 N C 1.614 177.110 175.510 -0.024 0.000 1.031 37 N CA 1.602 54.549 53.050 -0.172 0.000 0.852 37 N CB -0.398 37.996 38.487 -0.155 0.000 1.018 37 N HN 0.199 nan 8.380 nan 0.000 0.423 38 F N 1.088 120.981 119.950 -0.095 0.000 2.113 38 F HA -0.027 4.500 4.527 0.000 0.000 0.297 38 F C 2.084 177.890 175.800 0.010 0.000 1.103 38 F CA 1.381 59.397 58.000 0.026 0.000 1.248 38 F CB -0.151 38.851 39.000 0.003 0.000 0.999 38 F HN -0.007 nan 8.300 nan 0.000 0.475 39 K N -0.156 120.331 120.400 0.145 0.000 2.044 39 K HA -0.260 4.061 4.320 0.001 0.000 0.210 39 K C 2.114 178.627 176.600 -0.145 0.000 1.049 39 K CA 2.100 58.383 56.287 -0.006 0.000 0.927 39 K CB -0.417 32.087 32.500 0.008 0.000 0.713 39 K HN 0.428 nan 8.250 nan 0.000 0.443 40 Q N 0.490 120.182 119.800 -0.181 0.000 2.124 40 Q HA -0.093 4.247 4.340 0.001 0.000 0.202 40 Q C 2.189 177.954 176.000 -0.392 0.000 0.977 40 Q CA 1.013 56.653 55.803 -0.273 0.000 0.850 40 Q CB -0.045 28.515 28.738 -0.297 0.000 0.901 40 Q HN 0.339 nan 8.270 nan 0.000 0.429 41 L N -0.147 120.807 121.223 -0.448 0.000 2.141 41 L HA -0.154 4.186 4.340 0.001 0.000 0.209 41 L C 2.453 178.946 176.870 -0.629 0.000 1.094 41 L CA 0.833 55.246 54.840 -0.711 0.000 0.763 41 L CB -0.571 40.873 42.059 -1.026 0.000 0.908 41 L HN 0.198 nan 8.230 nan 0.000 0.437 42 A N 0.209 122.804 122.820 -0.374 0.000 1.898 42 A HA -0.190 4.130 4.320 0.001 0.000 0.216 42 A C 2.496 179.950 177.584 -0.217 0.000 1.181 42 A CA 1.857 53.783 52.037 -0.184 0.000 0.620 42 A CB -0.583 18.254 19.000 -0.272 0.000 0.819 42 A HN 0.490 nan 8.150 nan 0.000 0.442 43 S N -1.414 114.145 115.700 -0.235 0.000 2.522 43 S HA 0.309 4.780 4.470 0.001 0.000 0.227 43 S C 1.494 175.960 174.600 -0.223 0.000 0.986 43 S CA 1.147 59.227 58.200 -0.199 0.000 0.929 43 S CB -0.624 62.476 63.200 -0.168 0.000 0.769 43 S HN 1.959 nan 8.310 nan 0.000 0.529 44 G N 2.454 111.067 108.800 -0.312 0.000 2.225 44 G HA2 -0.354 3.606 3.960 0.001 0.000 0.267 44 G HA3 -0.354 3.606 3.960 0.001 0.000 0.267 44 G C 0.579 175.266 174.900 -0.354 0.000 1.024 44 G CA 0.606 45.490 45.100 -0.361 0.000 0.784 44 G HN 0.830 nan 8.290 nan 0.000 0.507 45 E N -0.524 119.472 120.200 -0.340 0.000 2.274 45 E HA -0.107 4.244 4.350 0.001 0.000 0.194 45 E C 1.576 177.976 176.600 -0.333 0.000 0.996 45 E CA 1.119 57.352 56.400 -0.278 0.000 0.840 45 E CB -0.320 29.248 29.700 -0.220 0.000 0.772 45 E HN 0.612 nan 8.360 nan 0.000 0.491 46 N N 0.371 118.750 118.700 -0.535 0.000 2.461 46 N HA 0.125 4.865 4.740 0.001 0.000 0.188 46 N C 0.827 176.023 175.510 -0.524 0.000 1.134 46 N CA 0.558 53.249 53.050 -0.598 0.000 0.878 46 N CB 0.942 38.917 38.487 -0.855 0.000 0.972 46 N HN 0.383 nan 8.380 nan 0.000 0.456 47 G N -0.004 108.546 108.800 -0.417 0.000 2.176 47 G HA2 -0.219 3.741 3.960 0.001 0.000 0.232 47 G HA3 -0.219 3.741 3.960 0.001 0.000 0.232 47 G C -0.128 174.739 174.900 -0.056 0.000 0.986 47 G CA 0.198 45.202 45.100 -0.161 0.000 0.643 47 G HN 0.400 nan 8.290 nan 0.000 0.522 48 F N -1.806 118.005 119.950 -0.232 0.000 2.645 48 F HA 0.885 5.413 4.527 0.001 0.000 0.310 48 F C 0.385 175.795 175.800 -0.650 0.000 1.102 48 F CA -0.657 57.117 58.000 -0.376 0.000 0.952 48 F CB 1.210 40.044 39.000 -0.276 0.000 1.326 48 F HN 1.134 nan 8.300 nan 0.000 0.456 49 G N 0.214 108.535 108.800 -0.799 0.000 2.344 49 G HA2 0.089 4.050 3.960 0.001 0.000 0.282 49 G HA3 0.089 4.050 3.960 0.001 0.000 0.282 49 G C -1.112 173.362 174.900 -0.710 0.000 1.281 49 G CA -0.603 43.894 45.100 -1.004 0.000 0.877 49 G HN 0.770 nan 8.290 nan 0.000 0.494 50 Y N 0.603 120.738 120.300 -0.276 0.000 2.457 50 Y HA 0.164 4.715 4.550 0.001 0.000 0.292 50 Y C 1.970 177.834 175.900 -0.060 0.000 1.125 50 Y CA 0.876 58.917 58.100 -0.099 0.000 1.254 50 Y CB 0.324 38.742 38.460 -0.071 0.000 1.012 50 Y HN 0.297 nan 8.280 nan 0.000 0.555 51 K N 0.828 121.270 120.400 0.070 0.000 2.453 51 K HA 0.085 4.405 4.320 0.001 0.000 0.280 51 K C 0.951 177.618 176.600 0.112 0.000 1.045 51 K CA 1.074 57.406 56.287 0.076 0.000 1.059 51 K CB -0.089 32.428 32.500 0.028 0.000 0.901 51 K HN 0.472 nan 8.250 nan 0.000 0.475 52 G N 2.396 111.276 108.800 0.135 0.000 2.194 52 G HA2 -0.298 3.663 3.960 0.001 0.000 0.236 52 G HA3 -0.298 3.663 3.960 0.001 0.000 0.236 52 G C 0.049 175.118 174.900 0.282 0.000 0.987 52 G CA 0.254 45.457 45.100 0.172 0.000 0.635 52 G HN 0.855 nan 8.290 nan 0.000 0.520 53 S N 0.097 115.951 115.700 0.256 0.000 2.655 53 S HA 0.792 5.262 4.470 0.001 0.000 0.265 53 S C 0.452 175.139 174.600 0.146 0.000 1.240 53 S CA -0.029 58.341 58.200 0.282 0.000 0.986 53 S CB 1.707 64.987 63.200 0.134 0.000 0.985 53 S HN 1.589 nan 8.310 nan 0.000 0.562 54 I N -3.297 117.347 120.570 0.124 0.000 2.957 54 I HA 0.647 4.818 4.170 0.001 0.000 0.310 54 I C -1.280 174.721 176.117 -0.193 0.000 1.063 54 I CA -1.562 59.773 61.300 0.060 0.000 1.033 54 I CB 1.272 39.387 38.000 0.192 0.000 1.230 54 I HN 0.501 nan 8.210 nan 0.000 0.447 55 F N 3.650 123.574 119.950 -0.043 0.000 2.439 55 F HA 0.223 4.751 4.527 0.001 0.000 0.356 55 F C 1.761 177.493 175.800 -0.114 0.000 1.161 55 F CA -0.145 57.763 58.000 -0.153 0.000 1.151 55 F CB 0.008 38.915 39.000 -0.155 0.000 1.222 55 F HN 0.529 nan 8.300 nan 0.000 0.558 56 H N 1.871 120.950 119.070 0.016 0.000 2.548 56 H HA 0.217 4.774 4.556 0.001 0.000 0.268 56 H C 0.381 175.729 175.328 0.034 0.000 0.975 56 H CA 0.092 56.158 56.048 0.031 0.000 1.195 56 H CB 0.394 30.158 29.762 0.003 0.000 1.397 56 H HN 0.485 nan 8.280 nan 0.000 0.572 57 R N 0.747 121.053 120.500 -0.322 0.000 2.522 57 R HA 0.488 4.828 4.340 0.001 0.000 0.283 57 R C -2.136 174.090 176.300 -0.124 0.000 1.074 57 R CA -0.525 55.477 56.100 -0.164 0.000 0.925 57 R CB 2.490 32.692 30.300 -0.164 0.000 1.205 57 R HN 0.025 nan 8.270 nan 0.000 0.436 58 V N 6.357 126.242 119.914 -0.049 0.000 2.623 58 V HA 0.511 4.631 4.120 0.001 0.000 0.304 58 V C -0.649 175.444 176.094 -0.001 0.000 1.054 58 V CA -0.606 61.669 62.300 -0.041 0.000 0.882 58 V CB 2.127 33.931 31.823 -0.031 0.000 1.002 58 V HN 0.652 nan 8.190 nan 0.000 0.424 59 I N 4.119 124.699 120.570 0.016 0.000 2.476 59 I HA 0.466 4.637 4.170 0.001 0.000 0.281 59 I C 0.350 176.532 176.117 0.109 0.000 1.040 59 I CA -0.616 60.742 61.300 0.097 0.000 1.094 59 I CB 1.610 39.747 38.000 0.228 0.000 1.219 59 I HN 0.540 nan 8.210 nan 0.000 0.450 60 R N 5.525 126.069 120.500 0.074 0.000 2.500 60 R HA -0.098 4.243 4.340 0.001 0.000 0.281 60 R C 0.288 176.656 176.300 0.114 0.000 0.953 60 R CA 0.897 57.038 56.100 0.069 0.000 1.108 60 R CB 0.103 30.431 30.300 0.047 0.000 0.901 60 R HN 0.701 nan 8.270 nan 0.000 0.410 61 N N 1.654 120.423 118.700 0.115 0.000 2.818 61 N HA -0.256 4.484 4.740 0.001 0.000 0.250 61 N C -0.774 174.892 175.510 0.260 0.000 1.108 61 N CA 1.557 54.694 53.050 0.144 0.000 0.745 61 N CB -0.927 37.623 38.487 0.104 0.000 1.104 61 N HN 0.526 nan 8.380 nan 0.000 0.557 62 F N -0.211 119.773 119.950 0.056 0.000 1.865 62 F HA 0.542 5.069 4.527 0.001 0.000 0.227 62 F C -0.350 175.477 175.800 0.045 0.000 1.255 62 F CA 1.034 59.078 58.000 0.074 0.000 1.288 62 F CB -0.128 38.917 39.000 0.076 0.000 1.946 62 F HN -0.035 nan 8.300 nan 0.000 0.179 63 M N 1.599 121.023 119.600 -0.294 0.000 2.833 63 M HA 0.530 5.010 4.480 0.001 0.000 0.270 63 M C -1.792 174.370 176.300 -0.229 0.000 1.209 63 M CA -0.914 54.160 55.300 -0.377 0.000 0.826 63 M CB 1.750 33.922 32.600 -0.715 0.000 1.657 63 M HN 0.250 nan 8.290 nan 0.000 0.492 64 I N -0.956 119.537 120.570 -0.129 0.000 2.530 64 I HA 0.807 4.977 4.170 0.001 0.000 0.297 64 I C -1.158 174.981 176.117 0.036 0.000 1.011 64 I CA -0.600 60.654 61.300 -0.077 0.000 1.107 64 I CB 2.002 39.895 38.000 -0.177 0.000 1.285 64 I HN 0.930 nan 8.210 nan 0.000 0.436 65 Q N 4.025 123.807 119.800 -0.030 0.000 2.337 65 Q HA 0.741 5.081 4.340 0.001 0.000 0.270 65 Q C -0.928 174.784 176.000 -0.480 0.000 1.043 65 Q CA -0.583 55.088 55.803 -0.220 0.000 0.794 65 Q CB 2.363 30.913 28.738 -0.312 0.000 1.281 65 Q HN 1.092 nan 8.270 nan 0.000 0.446 66 G N 0.350 108.643 108.800 -0.845 0.000 3.003 66 G HA2 0.577 4.537 3.960 0.001 0.000 0.243 66 G HA3 0.577 4.537 3.960 0.001 0.000 0.243 66 G C 0.278 174.695 174.900 -0.805 0.000 1.176 66 G CA -0.047 44.474 45.100 -0.964 0.000 0.812 66 G HN 1.147 nan 8.290 nan 0.000 0.584 67 G N -0.515 107.931 108.800 -0.589 0.000 2.176 67 G HA2 -0.221 3.740 3.960 0.001 0.000 0.253 67 G HA3 -0.221 3.740 3.960 0.001 0.000 0.253 67 G C 0.242 175.235 174.900 0.156 0.000 0.979 67 G CA 0.884 46.047 45.100 0.104 0.000 0.641 67 G HN 0.996 nan 8.290 nan 0.000 0.530 68 D N 0.866 121.203 120.400 -0.105 0.000 2.522 68 D HA 0.434 5.074 4.640 0.001 0.000 0.218 68 D C 1.401 177.341 176.300 -0.600 0.000 1.149 68 D CA -0.982 52.811 54.000 -0.346 0.000 0.981 68 D CB -0.826 39.746 40.800 -0.379 0.000 1.041 68 D HN 0.362 nan 8.370 nan 0.000 0.518 69 F N 0.818 120.521 119.950 -0.411 0.000 2.797 69 F HA 0.163 4.691 4.527 0.001 0.000 0.302 69 F C 1.657 177.044 175.800 -0.690 0.000 1.130 69 F CA 0.275 57.895 58.000 -0.634 0.000 1.387 69 F CB -0.605 38.276 39.000 -0.197 0.000 1.107 69 F HN 0.147 nan 8.300 nan 0.000 0.577 70 T N -3.126 111.018 114.554 -0.683 0.000 3.045 70 T HA 0.130 4.480 4.350 0.001 0.000 0.239 70 T C 1.333 175.934 174.700 -0.166 0.000 1.008 70 T CA 0.501 62.422 62.100 -0.297 0.000 1.143 70 T CB -0.311 68.376 68.868 -0.302 0.000 0.894 70 T HN 0.188 nan 8.240 nan 0.000 0.451 71 N N 0.311 118.843 118.700 -0.279 0.000 2.227 71 N HA 0.265 5.005 4.740 0.001 0.000 0.196 71 N C -0.349 175.236 175.510 0.126 0.000 1.142 71 N CA -0.224 52.815 53.050 -0.019 0.000 0.887 71 N CB 0.028 38.458 38.487 -0.094 0.000 1.022 71 N HN 0.391 nan 8.380 nan 0.000 0.500 72 F N 1.036 120.915 119.950 -0.119 0.000 3.093 72 F HA -0.236 4.291 4.527 0.000 0.000 0.287 72 F C 0.075 175.775 175.800 -0.167 0.000 0.882 72 F CA 0.832 58.774 58.000 -0.097 0.000 1.063 72 F CB -2.133 36.852 39.000 -0.025 0.000 1.097 72 F HN 0.187 nan 8.300 nan 0.000 0.604 73 D N -2.411 117.824 120.400 -0.275 0.000 2.530 73 D HA 0.372 5.013 4.640 0.001 0.000 0.290 73 D C 1.379 177.252 176.300 -0.711 0.000 1.398 73 D CA 0.618 54.406 54.000 -0.353 0.000 0.848 73 D CB 0.078 40.814 40.800 -0.108 0.000 1.279 73 D HN 0.605 nan 8.370 nan 0.000 0.483 74 G N 0.429 108.625 108.800 -1.006 0.000 2.176 74 G HA2 -0.331 3.630 3.960 0.001 0.000 0.232 74 G HA3 -0.331 3.630 3.960 0.001 0.000 0.232 74 G C 1.142 175.892 174.900 -0.250 0.000 0.986 74 G CA 0.889 45.618 45.100 -0.619 0.000 0.643 74 G HN 0.731 nan 8.290 nan 0.000 0.522 75 T N -1.957 112.460 114.554 -0.228 0.000 3.065 75 T HA 0.543 4.894 4.350 0.001 0.000 0.252 75 T C 1.522 176.131 174.700 -0.152 0.000 1.099 75 T CA 1.341 63.356 62.100 -0.142 0.000 1.063 75 T CB 0.791 69.596 68.868 -0.105 0.000 0.948 75 T HN 1.356 nan 8.240 nan 0.000 0.506 76 G N 0.023 108.693 108.800 -0.217 0.000 3.234 76 G HA2 0.631 4.591 3.960 0.001 0.000 0.159 76 G HA3 0.631 4.591 3.960 0.001 0.000 0.159 76 G C 0.216 174.927 174.900 -0.314 0.000 1.175 76 G CA -0.410 44.541 45.100 -0.249 0.000 0.900 76 G HN 1.131 nan 8.290 nan 0.000 0.621 77 G N -0.895 107.602 108.800 -0.505 0.000 2.692 77 G HA2 0.414 4.374 3.960 0.001 0.000 0.686 77 G HA3 0.414 4.374 3.960 0.001 0.000 0.686 77 G C -0.574 174.063 174.900 -0.438 0.000 1.243 77 G CA 0.191 44.876 45.100 -0.692 0.000 0.782 77 G HN 1.269 nan 8.290 nan 0.000 0.625 78 K N -0.927 119.241 120.400 -0.387 0.000 2.533 78 K HA 0.835 5.156 4.320 0.001 0.000 0.272 78 K C 0.195 176.902 176.600 0.178 0.000 0.985 78 K CA -0.243 55.998 56.287 -0.076 0.000 0.876 78 K CB 1.771 34.172 32.500 -0.165 0.000 1.452 78 K HN 1.552 nan 8.250 nan 0.000 0.439 79 S N 0.212 116.050 115.700 0.231 0.000 2.730 79 S HA 0.278 4.748 4.470 0.001 0.000 0.284 79 S C 1.569 176.271 174.600 0.169 0.000 1.153 79 S CA -0.691 57.674 58.200 0.276 0.000 0.995 79 S CB 0.296 63.769 63.200 0.454 0.000 1.058 79 S HN 0.804 nan 8.310 nan 0.000 0.552 80 I N -2.107 118.397 120.570 -0.110 0.000 2.756 80 I HA 0.011 4.181 4.170 0.001 0.000 0.262 80 I C 0.580 176.528 176.117 -0.283 0.000 1.225 80 I CA 0.947 62.106 61.300 -0.235 0.000 1.472 80 I CB -0.553 37.115 38.000 -0.553 0.000 1.094 80 I HN 0.602 nan 8.210 nan 0.000 0.454 81 Y N 2.597 122.904 120.300 0.011 0.000 2.532 81 Y HA 0.610 5.161 4.550 0.001 0.000 0.283 81 Y C 1.280 177.212 175.900 0.055 0.000 1.181 81 Y CA 0.010 58.109 58.100 -0.002 0.000 1.256 81 Y CB -0.371 38.041 38.460 -0.079 0.000 1.112 81 Y HN 0.398 nan 8.280 nan 0.000 0.521 82 G N -0.313 108.589 108.800 0.169 0.000 2.434 82 G HA2 -0.222 3.738 3.960 0.001 0.000 0.671 82 G HA3 -0.222 3.738 3.960 0.001 0.000 0.671 82 G C 0.741 175.721 174.900 0.132 0.000 1.280 82 G CA -0.321 44.857 45.100 0.129 0.000 0.975 82 G HN 0.200 nan 8.290 nan 0.000 0.510 83 T N -1.696 112.907 114.554 0.082 0.000 2.746 83 T HA 0.101 4.451 4.350 0.001 0.000 0.267 83 T C 1.210 175.978 174.700 0.114 0.000 1.039 83 T CA 1.896 64.029 62.100 0.055 0.000 1.142 83 T CB 0.067 68.942 68.868 0.011 0.000 0.866 83 T HN 0.673 nan 8.240 nan 0.000 0.444 84 R N 0.393 120.985 120.500 0.153 0.000 2.673 84 R HA 0.623 4.963 4.340 0.001 0.000 0.281 84 R C -1.441 175.018 176.300 0.265 0.000 0.991 84 R CA -0.991 55.203 56.100 0.156 0.000 0.896 84 R CB 1.866 32.197 30.300 0.052 0.000 1.201 84 R HN 0.434 nan 8.270 nan 0.000 0.457 85 F N -1.118 118.884 119.950 0.087 0.000 2.620 85 F HA 0.632 5.159 4.527 0.000 0.000 0.320 85 F C -0.684 175.129 175.800 0.022 0.000 1.069 85 F CA -1.272 56.759 58.000 0.051 0.000 0.953 85 F CB 1.099 40.140 39.000 0.067 0.000 1.322 85 F HN 0.209 nan 8.300 nan 0.000 0.479 86 D N 0.784 121.259 120.400 0.125 0.000 2.344 86 D HA 0.118 4.758 4.640 0.001 0.000 0.244 86 D C -0.759 175.525 176.300 -0.028 0.000 1.134 86 D CA 0.077 54.085 54.000 0.013 0.000 0.930 86 D CB 0.696 41.522 40.800 0.044 0.000 1.175 86 D HN 0.462 nan 8.370 nan 0.000 0.437 87 D N 1.398 121.771 120.400 -0.044 0.000 2.363 87 D HA -0.047 4.593 4.640 0.001 0.000 0.263 87 D C 1.094 177.415 176.300 0.035 0.000 1.258 87 D CA 0.264 54.249 54.000 -0.024 0.000 0.907 87 D CB 1.024 41.812 40.800 -0.021 0.000 1.107 87 D HN 0.467 nan 8.370 nan 0.000 0.495 88 E N 2.191 122.437 120.200 0.078 0.000 2.047 88 E HA -0.164 4.186 4.350 0.001 0.000 0.191 88 E C 0.264 176.907 176.600 0.072 0.000 0.987 88 E CA 0.692 57.148 56.400 0.092 0.000 0.799 88 E CB 0.360 30.143 29.700 0.138 0.000 0.752 88 E HN 0.285 nan 8.360 nan 0.000 0.449 89 N N -0.842 117.906 118.700 0.079 0.000 2.537 89 N HA 0.080 4.821 4.740 0.001 0.000 0.281 89 N C -0.954 174.601 175.510 0.076 0.000 1.097 89 N CA -0.201 52.892 53.050 0.072 0.000 0.964 89 N CB 1.181 39.715 38.487 0.078 0.000 1.588 89 N HN 0.065 nan 8.380 nan 0.000 0.511 90 L N 2.390 123.651 121.223 0.063 0.000 2.728 90 L HA 0.321 4.661 4.340 0.001 0.000 0.238 90 L C 1.665 178.578 176.870 0.072 0.000 1.143 90 L CA -0.035 54.848 54.840 0.071 0.000 0.937 90 L CB 0.220 42.315 42.059 0.060 0.000 1.225 90 L HN 0.350 nan 8.230 nan 0.000 0.507 91 K N 0.599 121.035 120.400 0.059 0.000 2.356 91 K HA 0.261 4.582 4.320 0.001 0.000 0.195 91 K C 0.673 177.301 176.600 0.047 0.000 1.037 91 K CA 0.244 56.561 56.287 0.050 0.000 1.014 91 K CB 0.433 32.953 32.500 0.035 0.000 0.815 91 K HN 0.249 nan 8.250 nan 0.000 0.507 92 I N 2.505 123.103 120.570 0.047 0.000 2.471 92 I HA -0.018 4.153 4.170 0.001 0.000 0.286 92 I C 0.529 176.677 176.117 0.051 0.000 1.079 92 I CA 0.072 61.399 61.300 0.045 0.000 1.398 92 I CB 0.491 38.527 38.000 0.060 0.000 1.403 92 I HN -0.193 nan 8.210 nan 0.000 0.530 93 K N 4.654 125.112 120.400 0.097 0.000 2.126 93 K HA 0.304 4.624 4.320 0.001 0.000 0.257 93 K C -0.411 176.263 176.600 0.124 0.000 1.007 93 K CA -0.638 55.732 56.287 0.138 0.000 0.928 93 K CB 0.584 33.179 32.500 0.158 0.000 1.013 93 K HN 0.434 nan 8.250 nan 0.000 0.473 94 H N 0.456 119.546 119.070 0.032 0.000 2.603 94 H HA 0.344 4.901 4.556 0.001 0.000 0.370 94 H C -0.628 174.694 175.328 -0.011 0.000 1.225 94 H CA 0.352 56.304 56.048 -0.160 0.000 1.410 94 H CB 0.419 30.084 29.762 -0.161 0.000 1.495 94 H HN 0.418 nan 8.280 nan 0.000 0.602 95 F N -2.958 117.047 119.950 0.092 0.000 2.744 95 F HA 0.351 4.878 4.527 0.000 0.000 0.311 95 F C -1.535 174.289 175.800 0.039 0.000 1.144 95 F CA -1.508 56.520 58.000 0.047 0.000 0.938 95 F CB 0.013 39.029 39.000 0.026 0.000 1.292 95 F HN 0.199 nan 8.300 nan 0.000 0.444 96 V N 2.394 122.448 119.914 0.233 0.000 2.557 96 V HA 0.377 4.498 4.120 0.001 0.000 0.301 96 V C 1.109 177.309 176.094 0.177 0.000 1.026 96 V CA 1.516 63.900 62.300 0.139 0.000 1.137 96 V CB 0.042 31.940 31.823 0.124 0.000 0.917 96 V HN 1.671 nan 8.190 nan 0.000 0.484 97 G N 3.465 112.286 108.800 0.036 0.000 2.176 97 G HA2 -0.075 3.885 3.960 0.001 0.000 0.232 97 G HA3 -0.075 3.885 3.960 0.001 0.000 0.232 97 G C 0.372 175.199 174.900 -0.122 0.000 0.986 97 G CA 0.090 45.206 45.100 0.026 0.000 0.643 97 G HN 1.510 nan 8.290 nan 0.000 0.522 98 A N -0.212 122.315 122.820 -0.488 0.000 2.407 98 A HA 0.666 4.987 4.320 0.001 0.000 0.248 98 A C 0.430 177.635 177.584 -0.632 0.000 1.082 98 A CA 0.469 51.973 52.037 -0.889 0.000 0.785 98 A CB 0.973 19.101 19.000 -1.454 0.000 1.020 98 A HN 1.172 nan 8.150 nan 0.000 0.489 99 V N 2.041 121.496 119.914 -0.765 0.000 2.417 99 V HA 0.639 4.760 4.120 0.001 0.000 0.291 99 V C 0.338 175.730 176.094 -1.170 0.000 1.024 99 V CA -0.149 61.618 62.300 -0.888 0.000 0.861 99 V CB 1.239 32.471 31.823 -0.984 0.000 0.985 99 V HN 0.978 nan 8.190 nan 0.000 0.436 100 S N 4.942 120.060 115.700 -0.971 0.000 2.588 100 S HA 0.710 5.180 4.470 0.001 0.000 0.275 100 S C -0.823 173.699 174.600 -0.130 0.000 1.130 100 S CA -0.819 56.977 58.200 -0.673 0.000 0.855 100 S CB 1.628 64.280 63.200 -0.914 0.000 1.116 100 S HN 0.532 nan 8.310 nan 0.000 0.472 101 M N 3.258 123.055 119.600 0.328 0.000 2.185 101 M HA 0.412 4.892 4.480 0.001 0.000 0.357 101 M C 0.516 177.176 176.300 0.600 0.000 1.260 101 M CA -0.318 55.241 55.300 0.432 0.000 1.124 101 M CB 0.324 33.079 32.600 0.258 0.000 1.600 101 M HN 0.786 nan 8.290 nan 0.000 0.467 102 A N 4.534 127.703 122.820 0.582 0.000 2.332 102 A HA 0.644 4.964 4.320 0.001 0.000 0.258 102 A C 0.191 177.995 177.584 0.367 0.000 1.087 102 A CA -0.323 52.043 52.037 0.549 0.000 0.802 102 A CB 0.321 19.534 19.000 0.356 0.000 1.042 102 A HN 0.970 nan 8.150 nan 0.000 0.489 103 N N -1.965 116.921 118.700 0.310 0.000 3.364 103 N HA 0.580 5.321 4.740 0.001 0.000 0.294 103 N C -0.805 174.762 175.510 0.094 0.000 1.562 103 N CA -0.045 53.085 53.050 0.134 0.000 0.862 103 N CB 1.078 39.585 38.487 0.035 0.000 1.691 103 N HN 0.775 nan 8.380 nan 0.000 0.572 104 A N -0.946 121.894 122.820 0.033 0.000 2.855 104 A HA 0.795 5.115 4.320 0.001 0.000 0.301 104 A C 0.694 178.281 177.584 0.005 0.000 1.076 104 A CA 0.206 52.259 52.037 0.026 0.000 1.004 104 A CB -1.336 17.671 19.000 0.012 0.000 1.152 104 A HN 1.702 nan 8.150 nan 0.000 0.531 105 G N -0.009 108.784 108.800 -0.013 0.000 2.434 105 G HA2 0.092 4.052 3.960 0.001 0.000 0.671 105 G HA3 0.092 4.052 3.960 0.001 0.000 0.671 105 G C -3.399 171.469 174.900 -0.053 0.000 1.280 105 G CA -0.762 44.320 45.100 -0.030 0.000 0.975 105 G HN 0.178 nan 8.290 nan 0.000 0.510 106 P HA 0.202 nan 4.420 nan 0.000 0.266 106 P C 0.196 177.468 177.300 -0.047 0.000 1.195 106 P CA 0.309 63.380 63.100 -0.048 0.000 0.768 106 P CB 0.172 31.855 31.700 -0.028 0.000 0.838 107 N N 0.056 118.720 118.700 -0.060 0.000 2.714 107 N HA -0.164 4.576 4.740 0.001 0.000 0.252 107 N C -0.422 175.042 175.510 -0.077 0.000 1.014 107 N CA 1.392 54.402 53.050 -0.067 0.000 0.735 107 N CB -1.727 36.742 38.487 -0.030 0.000 0.924 107 N HN 0.553 nan 8.380 nan 0.000 0.540 108 S N -1.909 113.727 115.700 -0.106 0.000 2.901 108 S HA 0.181 4.651 4.470 0.001 0.000 0.248 108 S C -0.008 174.516 174.600 -0.127 0.000 1.021 108 S CA -0.906 57.242 58.200 -0.086 0.000 1.090 108 S CB 0.523 63.699 63.200 -0.041 0.000 1.039 108 S HN 0.173 nan 8.310 nan 0.000 0.514 109 N N 1.257 119.777 118.700 -0.300 0.000 2.508 109 N HA 0.467 5.208 4.740 0.001 0.000 0.264 109 N C 0.523 175.899 175.510 -0.222 0.000 1.216 109 N CA 0.427 53.236 53.050 -0.402 0.000 0.943 109 N CB 1.482 39.368 38.487 -1.001 0.000 1.113 109 N HN 0.561 nan 8.380 nan 0.000 0.447 110 G N -0.125 108.692 108.800 0.029 0.000 3.324 110 G HA2 0.098 4.058 3.960 0.001 0.000 0.188 110 G HA3 0.098 4.058 3.960 0.001 0.000 0.188 110 G C 0.465 175.549 174.900 0.308 0.000 1.384 110 G CA 0.012 45.213 45.100 0.168 0.000 0.841 110 G HN 0.507 nan 8.290 nan 0.000 0.758 111 S N -0.779 115.073 115.700 0.254 0.000 2.520 111 S HA 0.261 4.731 4.470 0.001 0.000 0.219 111 S C 0.687 175.629 174.600 0.570 0.000 1.028 111 S CA -0.057 58.417 58.200 0.457 0.000 0.921 111 S CB 0.135 63.606 63.200 0.451 0.000 0.844 111 S HN 0.425 nan 8.310 nan 0.000 0.495 112 Q N 1.237 121.233 119.800 0.328 0.000 2.327 112 Q HA 0.548 4.889 4.340 0.001 0.000 0.254 112 Q C -0.842 175.402 176.000 0.406 0.000 0.952 112 Q CA -0.320 55.648 55.803 0.275 0.000 0.884 112 Q CB 0.733 29.552 28.738 0.136 0.000 1.224 112 Q HN 0.650 nan 8.270 nan 0.000 0.422 113 F N -0.020 120.096 119.950 0.277 0.000 2.664 113 F HA 0.795 5.322 4.527 0.000 0.000 0.317 113 F C -1.407 174.564 175.800 0.284 0.000 1.108 113 F CA -1.698 56.482 58.000 0.300 0.000 0.957 113 F CB 1.101 40.331 39.000 0.384 0.000 1.365 113 F HN 0.430 nan 8.300 nan 0.000 0.475 114 F N -0.692 119.364 119.950 0.177 0.000 2.626 114 F HA 0.865 5.392 4.527 0.001 0.000 0.311 114 F C -2.086 173.771 175.800 0.094 0.000 1.088 114 F CA -1.767 56.236 58.000 0.005 0.000 0.949 114 F CB 1.525 40.423 39.000 -0.170 0.000 1.322 114 F HN 0.424 nan 8.300 nan 0.000 0.461 115 V N 1.783 121.792 119.914 0.158 0.000 2.409 115 V HA 0.484 4.605 4.120 0.001 0.000 0.291 115 V C -0.013 176.095 176.094 0.024 0.000 1.020 115 V CA -0.474 61.835 62.300 0.014 0.000 0.848 115 V CB 1.474 33.344 31.823 0.078 0.000 0.990 115 V HN 1.063 nan 8.190 nan 0.000 0.430 116 T N 0.561 115.104 114.554 -0.019 0.000 2.913 116 T HA 0.297 4.647 4.350 0.001 0.000 0.297 116 T C 0.824 175.524 174.700 -0.000 0.000 1.029 116 T CA 0.286 62.389 62.100 0.005 0.000 1.104 116 T CB 1.313 70.192 68.868 0.018 0.000 0.964 116 T HN 0.864 nan 8.240 nan 0.000 0.532 117 T N -1.780 112.792 114.554 0.030 0.000 3.145 117 T HA 0.624 4.974 4.350 0.001 0.000 0.281 117 T C 0.216 174.965 174.700 0.083 0.000 1.003 117 T CA -0.108 62.020 62.100 0.046 0.000 0.901 117 T CB -0.043 68.843 68.868 0.031 0.000 1.112 117 T HN 1.157 nan 8.240 nan 0.000 0.535 118 A N 1.317 124.204 122.820 0.111 0.000 2.609 118 A HA 0.801 5.122 4.320 0.001 0.000 0.291 118 A C -3.212 174.437 177.584 0.108 0.000 1.096 118 A CA -1.834 50.282 52.037 0.131 0.000 0.684 118 A CB 0.629 19.741 19.000 0.188 0.000 1.282 118 A HN 0.101 nan 8.150 nan 0.000 0.412 119 P HA 0.187 nan 4.420 nan 0.000 0.264 119 P C 0.137 177.388 177.300 -0.082 0.000 1.183 119 P CA 0.754 63.888 63.100 0.056 0.000 0.763 119 P CB 0.432 32.191 31.700 0.098 0.000 0.807 120 T N -0.579 113.781 114.554 -0.324 0.000 3.839 120 T HA 0.266 4.616 4.350 0.001 0.000 0.230 120 T C -2.015 172.072 174.700 -1.021 0.000 1.095 120 T CA -1.453 59.983 62.100 -1.108 0.000 1.470 120 T CB 0.276 68.630 68.868 -0.858 0.000 0.881 120 T HN 0.143 nan 8.240 nan 0.000 0.637 121 P HA -0.086 nan 4.420 nan 0.000 0.219 121 P C 1.381 178.641 177.300 -0.067 0.000 1.146 121 P CA 0.908 63.928 63.100 -0.133 0.000 0.808 121 P CB -0.380 31.356 31.700 0.060 0.000 0.779 122 W N 0.082 121.380 121.300 -0.002 0.000 2.468 122 W HA -0.018 4.642 4.660 0.001 0.000 0.262 122 W C 1.487 178.013 176.519 0.011 0.000 1.241 122 W CA 0.283 57.626 57.345 -0.004 0.000 1.232 122 W CB -1.814 27.624 29.460 -0.037 0.000 1.124 122 W HN -0.187 nan 8.180 nan 0.000 0.597 123 L N 0.908 121.914 121.223 -0.363 0.000 2.509 123 L HA 0.051 4.391 4.340 0.001 0.000 0.222 123 L C 0.540 177.427 176.870 0.027 0.000 1.123 123 L CA 0.136 54.845 54.840 -0.218 0.000 0.856 123 L CB -0.882 40.751 42.059 -0.710 0.000 0.985 123 L HN -0.193 nan 8.230 nan 0.000 0.456 124 D N 1.286 121.717 120.400 0.052 0.000 2.488 124 D HA 0.136 4.776 4.640 0.001 0.000 0.238 124 D C 1.281 177.690 176.300 0.181 0.000 1.138 124 D CA 1.353 55.487 54.000 0.223 0.000 0.873 124 D CB 0.971 41.870 40.800 0.165 0.000 1.183 124 D HN 0.279 nan 8.370 nan 0.000 0.458 125 G N 2.319 111.228 108.800 0.182 0.000 2.155 125 G HA2 -0.340 3.621 3.960 0.001 0.000 0.257 125 G HA3 -0.340 3.621 3.960 0.001 0.000 0.257 125 G C 1.082 176.044 174.900 0.103 0.000 0.983 125 G CA 0.243 45.417 45.100 0.123 0.000 0.676 125 G HN 0.542 nan 8.290 nan 0.000 0.528 126 R N -1.171 119.416 120.500 0.144 0.000 2.492 126 R HA 0.154 4.495 4.340 0.001 0.000 0.219 126 R C -0.070 176.108 176.300 -0.203 0.000 0.886 126 R CA 0.054 56.161 56.100 0.012 0.000 1.003 126 R CB 0.745 31.111 30.300 0.110 0.000 1.345 126 R HN 0.548 nan 8.270 nan 0.000 0.631 127 H N 0.390 119.613 119.070 0.256 0.000 2.679 127 H HA 0.244 4.801 4.556 0.001 0.000 0.360 127 H C -0.658 174.795 175.328 0.208 0.000 1.105 127 H CA -0.714 55.511 56.048 0.296 0.000 1.196 127 H CB 2.904 32.981 29.762 0.525 0.000 1.636 127 H HN -0.231 nan 8.280 nan 0.000 0.531 128 V N 4.113 124.161 119.914 0.225 0.000 2.446 128 V HA -0.021 4.099 4.120 0.001 0.000 0.276 128 V C 0.620 176.809 176.094 0.160 0.000 1.030 128 V CA -0.220 62.183 62.300 0.172 0.000 1.033 128 V CB 0.355 32.273 31.823 0.159 0.000 0.993 128 V HN 0.385 nan 8.190 nan 0.000 0.477 129 V N 7.243 127.162 119.914 0.009 0.000 2.461 129 V HA 0.271 4.391 4.120 0.001 0.000 0.275 129 V C 0.505 176.661 176.094 0.103 0.000 1.047 129 V CA 0.045 62.255 62.300 -0.151 0.000 0.955 129 V CB 0.759 32.401 31.823 -0.302 0.000 0.988 129 V HN 0.924 nan 8.190 nan 0.000 0.471 130 F N 1.855 121.726 119.950 -0.130 0.000 2.856 130 F HA 0.822 5.349 4.527 0.001 0.000 0.338 130 F C 0.549 176.016 175.800 -0.556 0.000 1.100 130 F CA 0.015 57.948 58.000 -0.112 0.000 1.150 130 F CB 0.200 39.130 39.000 -0.117 0.000 1.101 130 F HN 0.578 nan 8.300 nan 0.000 0.548 131 G N 0.996 109.007 108.800 -1.315 0.000 2.561 131 G HA2 0.532 4.492 3.960 0.001 0.000 0.310 131 G HA3 0.532 4.492 3.960 0.001 0.000 0.310 131 G C -2.079 172.213 174.900 -1.014 0.000 1.292 131 G CA -0.662 43.463 45.100 -1.625 0.000 0.811 131 G HN 0.400 nan 8.290 nan 0.000 0.482 132 K N -1.412 118.608 120.400 -0.633 0.000 2.575 132 K HA 0.639 4.960 4.320 0.001 0.000 0.279 132 K C -1.424 175.089 176.600 -0.145 0.000 0.969 132 K CA -0.879 55.302 56.287 -0.177 0.000 0.868 132 K CB 2.006 34.697 32.500 0.318 0.000 1.457 132 K HN 0.422 nan 8.250 nan 0.000 0.426 133 V N 3.132 123.012 119.914 -0.057 0.000 2.421 133 V HA 0.001 4.121 4.120 0.001 0.000 0.271 133 V C 1.152 177.248 176.094 0.004 0.000 1.031 133 V CA 0.048 62.332 62.300 -0.027 0.000 1.032 133 V CB 0.727 32.551 31.823 0.002 0.000 1.009 133 V HN 0.684 nan 8.190 nan 0.000 0.477 134 V N 1.696 121.605 119.914 -0.009 0.000 3.644 134 V HA 0.437 4.557 4.120 0.001 0.000 0.267 134 V C 0.484 176.584 176.094 0.009 0.000 1.277 134 V CA 0.508 62.811 62.300 0.005 0.000 1.096 134 V CB -0.061 31.761 31.823 -0.000 0.000 0.828 134 V HN 0.811 nan 8.190 nan 0.000 0.446 135 E N -0.749 119.458 120.200 0.011 0.000 2.392 135 E HA 0.550 4.901 4.350 0.001 0.000 0.279 135 E C 0.261 176.876 176.600 0.025 0.000 0.964 135 E CA -0.124 56.285 56.400 0.016 0.000 0.777 135 E CB 1.791 31.498 29.700 0.012 0.000 1.249 135 E HN 0.517 nan 8.360 nan 0.000 0.449 136 G N 2.322 111.137 108.800 0.025 0.000 2.142 136 G HA2 -0.276 3.685 3.960 0.001 0.000 0.225 136 G HA3 -0.276 3.685 3.960 0.001 0.000 0.225 136 G C 0.508 175.423 174.900 0.026 0.000 1.015 136 G CA 0.479 45.598 45.100 0.031 0.000 0.716 136 G HN 0.470 nan 8.290 nan 0.000 0.508 137 M N 1.426 121.038 119.600 0.021 0.000 2.374 137 M HA 0.061 4.541 4.480 0.001 0.000 0.264 137 M C 2.298 178.604 176.300 0.010 0.000 1.067 137 M CA 2.283 57.593 55.300 0.017 0.000 1.103 137 M CB -0.212 32.401 32.600 0.022 0.000 1.402 137 M HN 0.454 nan 8.290 nan 0.000 0.444 138 D N -1.042 119.365 120.400 0.011 0.000 2.144 138 D HA -0.138 4.502 4.640 0.001 0.000 0.199 138 D C 1.732 178.032 176.300 0.001 0.000 0.984 138 D CA 1.449 55.453 54.000 0.007 0.000 0.834 138 D CB -0.852 39.954 40.800 0.010 0.000 0.955 138 D HN 0.338 nan 8.370 nan 0.000 0.465 139 V N 1.044 120.960 119.914 0.004 0.000 2.379 139 V HA -0.190 3.930 4.120 0.001 0.000 0.245 139 V C 2.986 179.058 176.094 -0.037 0.000 1.044 139 V CA 0.985 63.283 62.300 -0.003 0.000 1.036 139 V CB -0.414 31.422 31.823 0.022 0.000 0.664 139 V HN 0.079 nan 8.190 nan 0.000 0.453 140 V N -0.185 119.706 119.914 -0.038 0.000 2.282 140 V HA -0.308 3.813 4.120 0.001 0.000 0.249 140 V C 2.582 178.633 176.094 -0.071 0.000 1.057 140 V CA 2.037 64.291 62.300 -0.077 0.000 1.032 140 V CB -0.749 31.048 31.823 -0.044 0.000 0.645 140 V HN 0.491 nan 8.190 nan 0.000 0.447 141 K N 0.103 120.483 120.400 -0.034 0.000 2.020 141 K HA -0.254 4.066 4.320 0.001 0.000 0.212 141 K C 2.253 178.836 176.600 -0.028 0.000 1.050 141 K CA 1.904 58.177 56.287 -0.022 0.000 0.929 141 K CB -0.345 32.151 32.500 -0.005 0.000 0.714 141 K HN 0.472 nan 8.250 nan 0.000 0.443 142 K N 0.504 120.888 120.400 -0.027 0.000 2.044 142 K HA -0.164 4.157 4.320 0.001 0.000 0.210 142 K C 2.178 178.752 176.600 -0.043 0.000 1.049 142 K CA 1.695 57.967 56.287 -0.025 0.000 0.927 142 K CB -0.403 32.087 32.500 -0.017 0.000 0.713 142 K HN -0.048 nan 8.250 nan 0.000 0.443 143 V N 2.312 122.177 119.914 -0.081 0.000 2.231 143 V HA -0.315 3.805 4.120 0.001 0.000 0.250 143 V C 2.320 178.356 176.094 -0.096 0.000 1.058 143 V CA 2.472 64.698 62.300 -0.125 0.000 1.022 143 V CB -0.860 30.802 31.823 -0.270 0.000 0.640 143 V HN 0.527 nan 8.190 nan 0.000 0.445 144 E N 0.636 120.784 120.200 -0.086 0.000 2.401 144 E HA -0.197 4.153 4.350 0.001 0.000 0.199 144 E C 1.424 178.012 176.600 -0.020 0.000 1.023 144 E CA 1.853 58.223 56.400 -0.050 0.000 0.859 144 E CB -0.599 29.081 29.700 -0.033 0.000 0.780 144 E HN 0.769 nan 8.360 nan 0.000 0.523 145 N N -0.153 118.536 118.700 -0.019 0.000 2.236 145 N HA 0.015 4.755 4.740 0.001 0.000 0.196 145 N C -0.464 175.044 175.510 -0.004 0.000 1.114 145 N CA -0.053 52.994 53.050 -0.005 0.000 0.859 145 N CB 0.766 39.252 38.487 -0.002 0.000 0.982 145 N HN 0.008 nan 8.380 nan 0.000 0.493 146 T N 0.922 115.470 114.554 -0.009 0.000 2.916 146 T HA 0.035 4.386 4.350 0.001 0.000 0.303 146 T C 0.182 174.885 174.700 0.005 0.000 1.025 146 T CA -0.112 61.987 62.100 -0.002 0.000 1.142 146 T CB 0.380 69.246 68.868 -0.004 0.000 0.947 146 T HN -0.139 nan 8.240 nan 0.000 0.544 147 K N 3.002 123.408 120.400 0.009 0.000 2.382 147 K HA 0.318 4.638 4.320 0.001 0.000 0.275 147 K C 0.336 176.945 176.600 0.016 0.000 1.009 147 K CA 0.022 56.316 56.287 0.012 0.000 0.970 147 K CB 0.404 32.911 32.500 0.011 0.000 0.934 147 K HN 0.834 nan 8.250 nan 0.000 0.479 148 T N -0.556 114.008 114.554 0.017 0.000 2.907 148 T HA 0.795 5.145 4.350 0.001 0.000 0.290 148 T C 0.418 175.130 174.700 0.020 0.000 1.066 148 T CA -0.763 61.349 62.100 0.021 0.000 1.012 148 T CB 1.860 70.742 68.868 0.023 0.000 1.184 148 T HN 0.407 nan 8.240 nan 0.000 0.522 149 G N 0.048 108.862 108.800 0.023 0.000 2.940 149 G HA2 0.472 4.432 3.960 0.001 0.000 0.164 149 G HA3 0.472 4.432 3.960 0.001 0.000 0.164 149 G C 0.883 175.796 174.900 0.022 0.000 1.326 149 G CA -0.678 44.434 45.100 0.021 0.000 1.020 149 G HN 0.714 nan 8.290 nan 0.000 0.586 150 L N -0.543 120.692 121.223 0.021 0.000 2.141 150 L HA 0.080 4.420 4.340 0.001 0.000 0.209 150 L C 1.706 178.589 176.870 0.022 0.000 1.094 150 L CA 1.408 56.259 54.840 0.018 0.000 0.763 150 L CB -2.152 39.916 42.059 0.015 0.000 0.908 150 L HN 0.399 nan 8.230 nan 0.000 0.437 151 N N 0.058 118.776 118.700 0.030 0.000 2.272 151 N HA -0.016 4.724 4.740 0.001 0.000 0.195 151 N C -0.068 175.465 175.510 0.039 0.000 1.048 151 N CA 1.166 54.238 53.050 0.036 0.000 0.912 151 N CB 0.272 38.786 38.487 0.046 0.000 1.096 151 N HN 0.273 nan 8.380 nan 0.000 0.471 152 D N -0.384 120.043 120.400 0.045 0.000 3.937 152 D HA 0.074 4.715 4.640 0.001 0.000 0.250 152 D C -1.279 175.045 176.300 0.040 0.000 1.434 152 D CA -0.076 53.946 54.000 0.038 0.000 0.834 152 D CB 0.314 41.137 40.800 0.038 0.000 1.395 152 D HN 0.089 nan 8.370 nan 0.000 0.778 153 K N 1.526 121.955 120.400 0.048 0.000 2.227 153 K HA 0.372 4.693 4.320 0.001 0.000 0.280 153 K C -2.577 174.051 176.600 0.047 0.000 1.041 153 K CA -1.602 54.721 56.287 0.060 0.000 0.905 153 K CB 1.284 33.825 32.500 0.068 0.000 1.068 153 K HN -0.165 nan 8.250 nan 0.000 0.470 154 P HA -0.108 nan 4.420 nan 0.000 0.261 154 P C 0.014 177.337 177.300 0.040 0.000 1.173 154 P CA 0.090 63.215 63.100 0.042 0.000 0.760 154 P CB 0.571 32.302 31.700 0.052 0.000 0.783 155 K N 2.403 122.821 120.400 0.030 0.000 2.063 155 K HA -0.105 4.215 4.320 0.001 0.000 0.208 155 K C 0.468 177.084 176.600 0.027 0.000 1.048 155 K CA 1.610 57.912 56.287 0.026 0.000 0.928 155 K CB -0.199 32.313 32.500 0.020 0.000 0.713 155 K HN 0.484 nan 8.250 nan 0.000 0.442 156 K N 0.451 120.868 120.400 0.029 0.000 2.159 156 K HA 0.383 4.703 4.320 0.001 0.000 0.266 156 K C -0.797 175.828 176.600 0.043 0.000 0.975 156 K CA -0.426 55.879 56.287 0.031 0.000 0.865 156 K CB 1.833 34.349 32.500 0.026 0.000 1.087 156 K HN 0.041 nan 8.250 nan 0.000 0.446 157 A N 2.309 125.158 122.820 0.047 0.000 2.520 157 A HA 0.149 4.469 4.320 0.001 0.000 0.245 157 A C -0.182 177.452 177.584 0.084 0.000 1.072 157 A CA -0.234 51.843 52.037 0.067 0.000 0.761 157 A CB 0.096 19.130 19.000 0.057 0.000 1.004 157 A HN 0.452 nan 8.150 nan 0.000 0.499 158 V N 4.798 124.784 119.914 0.120 0.000 2.318 158 V HA 0.325 4.446 4.120 0.001 0.000 0.271 158 V C 0.383 176.611 176.094 0.224 0.000 1.030 158 V CA -0.259 62.133 62.300 0.153 0.000 0.844 158 V CB 0.690 32.605 31.823 0.154 0.000 1.015 158 V HN 0.922 nan 8.190 nan 0.000 0.460 159 K N 4.594 125.103 120.400 0.181 0.000 2.259 159 K HA 0.630 4.951 4.320 0.001 0.000 0.249 159 K C -0.825 175.880 176.600 0.174 0.000 0.942 159 K CA -0.900 55.485 56.287 0.162 0.000 0.816 159 K CB 1.911 34.482 32.500 0.118 0.000 1.155 159 K HN 0.540 nan 8.250 nan 0.000 0.428 160 I N 4.264 124.912 120.570 0.129 0.000 2.269 160 I HA 0.006 4.176 4.170 0.001 0.000 0.293 160 I C 0.911 177.107 176.117 0.131 0.000 1.106 160 I CA -0.232 61.140 61.300 0.119 0.000 1.248 160 I CB 0.588 38.574 38.000 -0.024 0.000 1.444 160 I HN 0.702 nan 8.210 nan 0.000 0.497 161 N N 3.909 122.698 118.700 0.148 0.000 2.250 161 N HA -0.092 4.648 4.740 0.001 0.000 0.181 161 N C 0.015 175.605 175.510 0.133 0.000 1.017 161 N CA 1.186 54.312 53.050 0.126 0.000 0.866 161 N CB 0.338 38.896 38.487 0.119 0.000 0.985 161 N HN 0.646 nan 8.380 nan 0.000 0.429 162 D N -1.803 118.702 120.400 0.175 0.000 2.602 162 D HA 0.472 5.112 4.640 0.001 0.000 0.236 162 D C -1.438 174.955 176.300 0.157 0.000 1.209 162 D CA -0.681 53.420 54.000 0.169 0.000 0.831 162 D CB 1.438 42.366 40.800 0.213 0.000 1.478 162 D HN 0.281 nan 8.370 nan 0.000 0.438 163 C N 0.357 119.635 119.300 -0.036 0.000 3.311 163 C HA 1.117 5.578 4.460 0.001 0.000 0.325 163 C C 0.041 174.635 174.990 -0.660 0.000 1.352 163 C CA -0.099 58.686 59.018 -0.389 0.000 1.308 163 C CB 1.072 28.878 27.740 0.111 0.000 1.619 163 C HN 0.840 nan 8.230 nan 0.000 0.469 164 G N -0.363 107.815 108.800 -1.036 0.000 2.340 164 G HA2 0.585 4.545 3.960 0.001 0.000 0.299 164 G HA3 0.585 4.545 3.960 0.001 0.000 0.299 164 G C -2.112 172.587 174.900 -0.335 0.000 1.291 164 G CA -0.235 44.552 45.100 -0.521 0.000 0.841 164 G HN 1.432 nan 8.290 nan 0.000 0.500 165 V N 1.543 121.410 119.914 -0.078 0.000 2.328 165 V HA 0.439 4.560 4.120 0.001 0.000 0.278 165 V C 0.785 176.935 176.094 0.093 0.000 1.021 165 V CA -0.481 61.812 62.300 -0.012 0.000 0.838 165 V CB 0.626 32.431 31.823 -0.031 0.000 0.999 165 V HN 0.604 nan 8.190 nan 0.000 0.447 166 L N 0.000 121.304 121.223 0.135 0.000 2.949 166 L HA 0.000 4.340 4.340 0.001 0.000 0.249 166 L CA 0.000 54.901 54.840 0.101 0.000 0.813 166 L CB 0.000 42.110 42.059 0.086 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502