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 2qxt_1_A DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGASFNFAGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKNLDG GNKVANVVTL DATA SEQUENCE GGANRLTTGK ALPGTDPNQK ILYTSIYSSA DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHIGLLYS SQVNSLIKEG LNGGGQNTN 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 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.331 175.328 0.005 0.000 0.993 3 H CA 0.000 55.964 56.048 -0.141 0.000 1.023 3 H CB 0.000 29.506 29.762 -0.427 0.000 1.292 4 N N 2.732 121.555 118.700 0.205 0.000 2.444 4 N HA 0.123 4.863 4.740 -0.000 0.000 0.255 4 N C -2.394 173.233 175.510 0.195 0.000 1.255 4 N CA -1.353 51.787 53.050 0.149 0.000 0.933 4 N CB 0.440 38.995 38.487 0.113 0.000 1.143 4 N HN 0.304 nan 8.380 nan 0.000 0.453 5 P HA 0.074 nan 4.420 nan 0.000 0.269 5 P C -0.583 176.829 177.300 0.187 0.000 1.209 5 P CA -0.051 63.176 63.100 0.211 0.000 0.776 5 P CB 0.666 32.458 31.700 0.155 0.000 0.876 6 V N 3.774 123.823 119.914 0.226 0.000 2.435 6 V HA 0.265 4.385 4.120 -0.000 0.000 0.290 6 V C 0.050 176.222 176.094 0.130 0.000 1.030 6 V CA -0.541 61.828 62.300 0.115 0.000 0.881 6 V CB 1.964 33.792 31.823 0.009 0.000 0.983 6 V HN 0.196 nan 8.190 nan 0.000 0.445 7 V N 6.324 126.265 119.914 0.045 0.000 2.357 7 V HA 0.447 4.566 4.120 -0.000 0.000 0.284 7 V C 0.041 176.048 176.094 -0.146 0.000 1.018 7 V CA -0.362 61.967 62.300 0.048 0.000 0.841 7 V CB 1.423 33.292 31.823 0.077 0.000 0.991 7 V HN 0.819 nan 8.190 nan 0.000 0.437 8 M N 5.144 124.560 119.600 -0.306 0.000 2.157 8 M HA 0.516 4.996 4.480 -0.000 0.000 0.354 8 M C -0.866 175.077 176.300 -0.596 0.000 1.170 8 M CA -0.551 54.309 55.300 -0.733 0.000 1.060 8 M CB 1.754 33.552 32.600 -1.337 0.000 1.615 8 M HN 0.336 nan 8.290 nan 0.000 0.460 9 V N 3.071 122.757 119.914 -0.379 0.000 2.357 9 V HA 0.252 4.372 4.120 -0.000 0.000 0.284 9 V C -0.213 176.050 176.094 0.281 0.000 1.018 9 V CA -0.881 61.361 62.300 -0.096 0.000 0.841 9 V CB 0.535 32.358 31.823 0.000 0.000 0.991 9 V HN 0.897 nan 8.190 nan 0.000 0.437 10 H N 2.759 122.042 119.070 0.355 0.000 2.597 10 H HA 0.771 5.327 4.556 -0.001 0.000 0.370 10 H C 0.518 175.989 175.328 0.239 0.000 1.281 10 H CA 0.192 56.435 56.048 0.326 0.000 1.422 10 H CB 0.882 30.710 29.762 0.111 0.000 1.524 10 H HN 0.637 nan 8.280 nan 0.000 0.607 11 G N 0.158 109.177 108.800 0.366 0.000 2.736 11 G HA2 0.368 4.328 3.960 -0.000 0.000 0.229 11 G HA3 0.368 4.328 3.960 -0.000 0.000 0.229 11 G C -0.272 174.770 174.900 0.237 0.000 1.380 11 G CA -1.199 44.003 45.100 0.170 0.000 1.040 11 G HN 0.727 nan 8.290 nan 0.000 0.568 12 I N 1.257 121.875 120.570 0.080 0.000 2.752 12 I HA 0.178 4.348 4.170 -0.000 0.000 0.289 12 I C 1.624 177.780 176.117 0.064 0.000 1.197 12 I CA 1.680 63.013 61.300 0.054 0.000 1.432 12 I CB 0.568 38.565 38.000 -0.005 0.000 1.359 12 I HN 0.885 nan 8.210 nan 0.000 0.571 13 G N 4.290 113.118 108.800 0.047 0.000 2.175 13 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.265 13 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.265 13 G C 0.534 175.385 174.900 -0.081 0.000 0.979 13 G CA 0.182 45.283 45.100 0.002 0.000 0.663 13 G HN 0.997 nan 8.290 nan 0.000 0.533 14 G N -1.018 107.705 108.800 -0.128 0.000 2.543 14 G HA2 0.909 4.869 3.960 -0.000 0.000 0.290 14 G HA3 0.909 4.869 3.960 -0.000 0.000 0.290 14 G C -0.035 174.225 174.900 -1.067 0.000 1.310 14 G CA 0.319 45.175 45.100 -0.406 0.000 1.025 14 G HN 1.708 nan 8.290 nan 0.000 0.502 15 A N -1.658 120.491 122.820 -1.119 0.000 2.612 15 A HA 0.601 4.920 4.320 -0.000 0.000 0.293 15 A C 1.023 178.200 177.584 -0.677 0.000 1.075 15 A CA 0.518 51.883 52.037 -1.119 0.000 0.680 15 A CB 0.714 18.840 19.000 -1.456 0.000 1.279 15 A HN 1.644 nan 8.150 nan 0.000 0.411 16 S N 0.045 115.560 115.700 -0.308 0.000 2.420 16 S HA -0.206 4.263 4.470 -0.000 0.000 0.237 16 S C 1.254 175.888 174.600 0.057 0.000 1.023 16 S CA 2.241 60.444 58.200 0.006 0.000 0.991 16 S CB -0.889 62.325 63.200 0.024 0.000 0.792 16 S HN 1.624 nan 8.310 nan 0.000 0.488 17 F N 1.603 121.573 119.950 0.033 0.000 2.802 17 F HA 0.470 4.997 4.527 -0.001 0.000 0.300 17 F C 1.302 177.077 175.800 -0.041 0.000 1.168 17 F CA -0.781 57.230 58.000 0.018 0.000 1.433 17 F CB -1.074 37.929 39.000 0.005 0.000 1.115 17 F HN 0.009 nan 8.300 nan 0.000 0.582 18 N N 0.587 119.182 118.700 -0.175 0.000 2.457 18 N HA -0.075 4.664 4.740 -0.000 0.000 0.180 18 N C 0.660 175.874 175.510 -0.492 0.000 1.050 18 N CA 0.815 53.664 53.050 -0.336 0.000 0.906 18 N CB -0.436 37.655 38.487 -0.660 0.000 0.968 18 N HN 0.363 nan 8.380 nan 0.000 0.445 19 F N 0.455 120.368 119.950 -0.062 0.000 2.660 19 F HA 0.371 4.897 4.527 -0.001 0.000 0.302 19 F C 1.857 177.645 175.800 -0.021 0.000 1.103 19 F CA -0.586 57.365 58.000 -0.081 0.000 1.340 19 F CB -0.324 38.632 39.000 -0.073 0.000 1.048 19 F HN -0.068 nan 8.300 nan 0.000 0.551 20 A N 0.642 123.554 122.820 0.154 0.000 1.883 20 A HA -0.103 4.216 4.320 -0.000 0.000 0.217 20 A C 2.623 180.278 177.584 0.119 0.000 1.186 20 A CA 2.028 54.152 52.037 0.145 0.000 0.624 20 A CB -1.353 17.739 19.000 0.153 0.000 0.822 20 A HN 0.423 nan 8.150 nan 0.000 0.444 21 G N -0.077 108.790 108.800 0.112 0.000 2.459 21 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.217 21 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.217 21 G C 1.538 176.490 174.900 0.086 0.000 1.183 21 G CA 1.159 46.324 45.100 0.108 0.000 0.776 21 G HN 0.472 nan 8.290 nan 0.000 0.552 22 I N 0.527 121.125 120.570 0.047 0.000 2.286 22 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 22 I C 2.701 178.871 176.117 0.088 0.000 1.115 22 I CA 1.419 62.761 61.300 0.070 0.000 1.392 22 I CB -0.128 37.920 38.000 0.080 0.000 1.065 22 I HN 0.176 nan 8.210 nan 0.000 0.418 23 K N 0.678 121.126 120.400 0.081 0.000 2.057 23 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 23 K C 2.238 178.863 176.600 0.042 0.000 1.050 23 K CA 1.628 57.938 56.287 0.038 0.000 0.935 23 K CB 0.052 32.586 32.500 0.058 0.000 0.715 23 K HN 0.142 nan 8.250 nan 0.000 0.439 24 S N 0.024 115.770 115.700 0.076 0.000 2.383 24 S HA -0.155 4.315 4.470 -0.000 0.000 0.227 24 S C 1.555 176.203 174.600 0.079 0.000 1.026 24 S CA 1.116 59.360 58.200 0.073 0.000 0.981 24 S CB -0.447 62.803 63.200 0.084 0.000 0.818 24 S HN 0.443 nan 8.310 nan 0.000 0.472 25 Y N 2.532 122.829 120.300 -0.005 0.000 2.114 25 Y HA -0.110 4.440 4.550 -0.000 0.000 0.284 25 Y C 1.856 177.747 175.900 -0.015 0.000 1.143 25 Y CA 1.314 59.407 58.100 -0.012 0.000 1.135 25 Y CB -0.607 37.828 38.460 -0.040 0.000 0.980 25 Y HN 0.125 nan 8.280 nan 0.000 0.499 26 L N -0.943 120.152 121.223 -0.212 0.000 2.042 26 L HA -0.247 4.092 4.340 -0.000 0.000 0.210 26 L C 2.410 179.265 176.870 -0.025 0.000 1.076 26 L CA 1.345 55.984 54.840 -0.335 0.000 0.749 26 L CB -0.886 40.885 42.059 -0.479 0.000 0.893 26 L HN 0.152 nan 8.230 nan 0.000 0.432 27 V N -0.009 119.911 119.914 0.009 0.000 2.332 27 V HA -0.289 3.830 4.120 -0.000 0.000 0.248 27 V C 2.606 178.722 176.094 0.037 0.000 1.055 27 V CA 2.118 64.460 62.300 0.069 0.000 1.038 27 V CB -0.673 31.177 31.823 0.045 0.000 0.651 27 V HN 0.662 nan 8.190 nan 0.000 0.450 28 S N -0.911 114.769 115.700 -0.032 0.000 2.555 28 S HA -0.113 4.356 4.470 -0.000 0.000 0.230 28 S C 1.583 176.143 174.600 -0.068 0.000 0.978 28 S CA 0.636 58.811 58.200 -0.042 0.000 0.934 28 S CB -0.144 63.032 63.200 -0.040 0.000 0.766 28 S HN 0.588 nan 8.310 nan 0.000 0.533 29 Q N 0.210 119.964 119.800 -0.078 0.000 2.247 29 Q HA 0.343 4.683 4.340 -0.000 0.000 0.211 29 Q C 1.311 177.403 176.000 0.154 0.000 0.861 29 Q CA 0.672 56.479 55.803 0.006 0.000 0.949 29 Q CB 0.737 29.435 28.738 -0.066 0.000 1.115 29 Q HN 0.753 nan 8.270 nan 0.000 0.507 30 G N -0.757 108.130 108.800 0.146 0.000 2.205 30 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.180 30 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.180 30 G C -0.314 174.641 174.900 0.092 0.000 1.004 30 G CA -0.654 44.490 45.100 0.072 0.000 0.670 30 G HN 0.161 nan 8.290 nan 0.000 0.496 31 W N 2.077 123.389 121.300 0.021 0.000 2.238 31 W HA 0.558 5.218 4.660 -0.000 0.000 0.321 31 W C 0.332 176.863 176.519 0.020 0.000 1.293 31 W CA 0.094 57.460 57.345 0.035 0.000 1.204 31 W CB 1.211 30.616 29.460 -0.093 0.000 1.167 31 W HN 0.107 nan 8.180 nan 0.000 0.553 32 S N 3.057 118.877 115.700 0.199 0.000 2.465 32 S HA -0.016 4.454 4.470 -0.000 0.000 0.280 32 S C 1.221 175.879 174.600 0.097 0.000 1.232 32 S CA -0.484 57.782 58.200 0.110 0.000 1.066 32 S CB 1.166 64.407 63.200 0.070 0.000 0.929 32 S HN 0.420 nan 8.310 nan 0.000 0.494 33 R N 3.011 123.544 120.500 0.055 0.000 2.133 33 R HA -0.163 4.177 4.340 -0.000 0.000 0.247 33 R C 0.735 177.005 176.300 -0.050 0.000 1.151 33 R CA 1.825 57.932 56.100 0.012 0.000 0.971 33 R CB -0.374 29.929 30.300 0.004 0.000 0.866 33 R HN 0.546 nan 8.270 nan 0.000 0.447 34 D N -0.145 120.228 120.400 -0.045 0.000 2.363 34 D HA -0.048 4.592 4.640 -0.000 0.000 0.226 34 D C 0.371 176.590 176.300 -0.134 0.000 1.020 34 D CA 0.667 54.606 54.000 -0.101 0.000 0.892 34 D CB 0.281 41.056 40.800 -0.041 0.000 0.900 34 D HN 0.202 nan 8.370 nan 0.000 0.531 35 K N 0.155 120.531 120.400 -0.039 0.000 2.478 35 K HA 0.253 4.573 4.320 -0.000 0.000 0.205 35 K C 0.192 176.877 176.600 0.142 0.000 1.033 35 K CA -0.150 56.205 56.287 0.112 0.000 1.091 35 K CB 1.423 34.032 32.500 0.182 0.000 0.844 35 K HN 0.100 nan 8.250 nan 0.000 0.507 36 L N 1.668 122.848 121.223 -0.071 0.000 2.294 36 L HA 0.427 4.767 4.340 -0.000 0.000 0.283 36 L C -0.835 175.952 176.870 -0.138 0.000 1.015 36 L CA -0.949 53.886 54.840 -0.009 0.000 0.831 36 L CB 0.546 42.591 42.059 -0.024 0.000 1.217 36 L HN -0.050 nan 8.230 nan 0.000 0.420 37 Y N 1.733 122.056 120.300 0.039 0.000 2.567 37 Y HA 0.789 5.339 4.550 -0.000 0.000 0.333 37 Y C 0.254 176.177 175.900 0.038 0.000 1.106 37 Y CA -1.014 57.155 58.100 0.115 0.000 1.157 37 Y CB 2.055 40.658 38.460 0.238 0.000 1.277 37 Y HN 0.510 nan 8.280 nan 0.000 0.490 38 A N 1.080 124.031 122.820 0.219 0.000 2.429 38 A HA 0.560 4.880 4.320 -0.000 0.000 0.289 38 A C -1.497 175.895 177.584 -0.320 0.000 1.043 38 A CA -0.616 51.378 52.037 -0.071 0.000 0.722 38 A CB 0.841 19.850 19.000 0.015 0.000 1.243 38 A HN 0.582 nan 8.150 nan 0.000 0.415 39 V N 1.856 121.305 119.914 -0.775 0.000 3.003 39 V HA 0.400 4.520 4.120 -0.000 0.000 0.305 39 V C -0.660 175.023 176.094 -0.685 0.000 1.078 39 V CA -0.069 61.480 62.300 -1.251 0.000 1.083 39 V CB 1.407 32.288 31.823 -1.569 0.000 1.039 39 V HN 0.827 nan 8.190 nan 0.000 0.481 40 D N 4.159 124.220 120.400 -0.566 0.000 2.469 40 D HA 0.295 4.935 4.640 -0.000 0.000 0.251 40 D C -1.034 175.179 176.300 -0.145 0.000 1.173 40 D CA -0.045 53.839 54.000 -0.194 0.000 0.882 40 D CB 1.237 42.006 40.800 -0.052 0.000 1.129 40 D HN 0.300 nan 8.370 nan 0.000 0.549 41 F N 2.137 122.164 119.950 0.128 0.000 2.399 41 F HA 0.166 4.693 4.527 -0.000 0.000 0.342 41 F C 1.781 177.594 175.800 0.021 0.000 1.106 41 F CA -0.924 57.027 58.000 -0.081 0.000 1.196 41 F CB 0.614 39.453 39.000 -0.268 0.000 1.163 41 F HN 0.467 nan 8.300 nan 0.000 0.547 42 W N 0.182 121.619 121.300 0.229 0.000 2.737 42 W HA 0.059 4.719 4.660 -0.001 0.000 0.262 42 W C -0.071 176.513 176.519 0.108 0.000 1.282 42 W CA 0.076 57.499 57.345 0.131 0.000 1.386 42 W CB -0.427 29.084 29.460 0.086 0.000 1.099 42 W HN 0.342 nan 8.180 nan 0.000 0.621 43 D N 2.734 122.860 120.400 -0.456 0.000 2.365 43 D HA 0.088 4.727 4.640 -0.000 0.000 0.237 43 D C 0.694 176.911 176.300 -0.139 0.000 1.190 43 D CA 0.140 53.908 54.000 -0.388 0.000 0.867 43 D CB 1.365 41.671 40.800 -0.823 0.000 1.050 43 D HN -0.141 nan 8.370 nan 0.000 0.491 44 K N 1.009 121.410 120.400 0.002 0.000 2.365 44 K HA -0.038 4.282 4.320 -0.000 0.000 0.199 44 K C 1.786 178.378 176.600 -0.013 0.000 1.045 44 K CA 0.945 57.249 56.287 0.029 0.000 0.962 44 K CB -0.300 32.230 32.500 0.049 0.000 0.759 44 K HN 0.452 nan 8.250 nan 0.000 0.469 45 T N -2.567 111.954 114.554 -0.055 0.000 3.113 45 T HA 0.144 4.494 4.350 -0.000 0.000 0.256 45 T C 1.474 176.100 174.700 -0.124 0.000 1.131 45 T CA 0.195 62.253 62.100 -0.070 0.000 1.074 45 T CB -0.299 68.532 68.868 -0.061 0.000 0.944 45 T HN 0.301 nan 8.240 nan 0.000 0.516 46 G N 2.455 111.141 108.800 -0.191 0.000 2.249 46 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.273 46 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.273 46 G C 0.184 174.882 174.900 -0.336 0.000 1.036 46 G CA 0.400 45.322 45.100 -0.295 0.000 0.824 46 G HN 1.201 nan 8.290 nan 0.000 0.504 47 T N -2.139 112.226 114.554 -0.315 0.000 2.919 47 T HA 0.359 4.709 4.350 -0.000 0.000 0.302 47 T C 1.534 175.997 174.700 -0.395 0.000 1.031 47 T CA 0.193 62.127 62.100 -0.278 0.000 1.127 47 T CB 1.132 69.902 68.868 -0.163 0.000 0.952 47 T HN 0.082 nan 8.240 nan 0.000 0.540 48 N N 1.005 119.448 118.700 -0.428 0.000 2.120 48 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 48 N C 1.353 176.460 175.510 -0.672 0.000 1.024 48 N CA 1.242 53.868 53.050 -0.707 0.000 0.852 48 N CB -0.859 36.972 38.487 -1.093 0.000 1.003 48 N HN 0.814 nan 8.380 nan 0.000 0.424 49 Y N 2.133 122.122 120.300 -0.519 0.000 2.102 49 Y HA -0.240 4.309 4.550 -0.000 0.000 0.280 49 Y C 1.856 177.640 175.900 -0.193 0.000 1.178 49 Y CA 1.789 59.721 58.100 -0.280 0.000 1.146 49 Y CB -0.365 37.999 38.460 -0.160 0.000 0.968 49 Y HN 0.087 nan 8.280 nan 0.000 0.504 50 N N -0.312 118.155 118.700 -0.388 0.000 2.305 50 N HA -0.095 4.645 4.740 -0.000 0.000 0.179 50 N C 1.296 176.509 175.510 -0.496 0.000 1.019 50 N CA 1.122 53.888 53.050 -0.474 0.000 0.869 50 N CB -0.405 37.709 38.487 -0.621 0.000 1.000 50 N HN 0.389 nan 8.380 nan 0.000 0.431 51 N N 0.771 119.098 118.700 -0.622 0.000 2.250 51 N HA -0.012 4.728 4.740 -0.000 0.000 0.181 51 N C 1.823 177.136 175.510 -0.327 0.000 1.017 51 N CA 0.853 53.456 53.050 -0.745 0.000 0.866 51 N CB -0.728 36.847 38.487 -1.519 0.000 0.985 51 N HN 0.218 nan 8.380 nan 0.000 0.429 52 G N 2.217 110.879 108.800 -0.230 0.000 2.599 52 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.219 52 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.219 52 G C -0.734 174.226 174.900 0.100 0.000 1.193 52 G CA 0.906 46.063 45.100 0.095 0.000 0.778 52 G HN 0.332 nan 8.290 nan 0.000 0.589 53 P HA -0.054 nan 4.420 nan 0.000 0.215 53 P C 2.209 179.557 177.300 0.079 0.000 1.157 53 P CA 1.139 64.281 63.100 0.071 0.000 0.868 53 P CB -0.174 31.546 31.700 0.033 0.000 0.788 54 V N -0.484 119.492 119.914 0.102 0.000 2.332 54 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 54 V C 2.384 178.557 176.094 0.131 0.000 1.055 54 V CA 1.754 64.156 62.300 0.171 0.000 1.038 54 V CB -1.254 30.730 31.823 0.269 0.000 0.651 54 V HN 0.073 nan 8.190 nan 0.000 0.450 55 L N 0.074 121.364 121.223 0.112 0.000 2.056 55 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 55 L C 2.637 179.336 176.870 -0.285 0.000 1.078 55 L CA 2.382 57.180 54.840 -0.069 0.000 0.749 55 L CB -0.877 41.123 42.059 -0.098 0.000 0.901 55 L HN 0.338 nan 8.230 nan 0.000 0.433 56 S N -0.577 114.951 115.700 -0.286 0.000 2.359 56 S HA -0.227 4.242 4.470 -0.000 0.000 0.224 56 S C 2.209 176.791 174.600 -0.029 0.000 1.035 56 S CA 1.469 59.554 58.200 -0.192 0.000 1.018 56 S CB -0.246 63.034 63.200 0.133 0.000 0.876 56 S HN 0.549 nan 8.310 nan 0.000 0.448 57 R N -1.005 119.512 120.500 0.028 0.000 2.115 57 R HA -0.017 4.323 4.340 -0.000 0.000 0.230 57 R C 2.091 178.410 176.300 0.032 0.000 1.111 57 R CA 1.470 57.598 56.100 0.045 0.000 0.976 57 R CB -0.493 29.853 30.300 0.076 0.000 0.870 57 R HN 0.511 nan 8.270 nan 0.000 0.445 58 F N 0.949 120.835 119.950 -0.106 0.000 2.113 58 F HA -0.189 4.338 4.527 -0.001 0.000 0.297 58 F C 2.114 177.810 175.800 -0.174 0.000 1.103 58 F CA 1.248 59.168 58.000 -0.134 0.000 1.248 58 F CB -0.205 38.695 39.000 -0.166 0.000 0.999 58 F HN -0.293 nan 8.300 nan 0.000 0.475 59 V N 0.027 119.905 119.914 -0.060 0.000 2.343 59 V HA -0.305 3.814 4.120 -0.000 0.000 0.247 59 V C 2.290 178.303 176.094 -0.135 0.000 1.051 59 V CA 2.031 64.260 62.300 -0.119 0.000 1.036 59 V CB -0.804 30.995 31.823 -0.042 0.000 0.654 59 V HN 0.333 nan 8.190 nan 0.000 0.451 60 Q N 0.558 120.313 119.800 -0.075 0.000 2.124 60 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 60 Q C 2.140 178.067 176.000 -0.122 0.000 0.977 60 Q CA 1.795 57.564 55.803 -0.057 0.000 0.850 60 Q CB -0.288 28.445 28.738 -0.009 0.000 0.901 60 Q HN 0.581 nan 8.270 nan 0.000 0.429 61 K N -1.017 119.269 120.400 -0.191 0.000 2.057 61 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 61 K C 1.999 178.415 176.600 -0.307 0.000 1.050 61 K CA 1.294 57.444 56.287 -0.228 0.000 0.935 61 K CB -0.067 32.272 32.500 -0.267 0.000 0.715 61 K HN 0.063 nan 8.250 nan 0.000 0.439 62 V N 2.062 121.689 119.914 -0.477 0.000 2.343 62 V HA -0.240 3.879 4.120 -0.000 0.000 0.247 62 V C 2.228 178.143 176.094 -0.298 0.000 1.051 62 V CA 1.559 63.512 62.300 -0.578 0.000 1.036 62 V CB -0.407 30.915 31.823 -0.835 0.000 0.654 62 V HN 0.273 nan 8.190 nan 0.000 0.451 63 L N -0.268 120.833 121.223 -0.204 0.000 1.994 63 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 63 L C 2.440 179.261 176.870 -0.081 0.000 1.071 63 L CA 1.768 56.544 54.840 -0.107 0.000 0.745 63 L CB -0.828 41.192 42.059 -0.065 0.000 0.892 63 L HN 0.334 nan 8.230 nan 0.000 0.431 64 D N -0.044 120.305 120.400 -0.085 0.000 2.117 64 D HA -0.189 4.450 4.640 -0.000 0.000 0.197 64 D C 2.112 178.381 176.300 -0.052 0.000 0.987 64 D CA 1.177 55.142 54.000 -0.058 0.000 0.829 64 D CB -0.105 40.661 40.800 -0.055 0.000 0.961 64 D HN 0.371 nan 8.370 nan 0.000 0.460 65 E N -0.440 119.717 120.200 -0.072 0.000 2.106 65 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 65 E C 1.933 178.527 176.600 -0.011 0.000 0.984 65 E CA 1.516 57.892 56.400 -0.040 0.000 0.806 65 E CB 0.119 29.792 29.700 -0.046 0.000 0.750 65 E HN 0.383 nan 8.360 nan 0.000 0.458 66 T N -4.229 110.313 114.554 -0.019 0.000 3.037 66 T HA 0.235 4.585 4.350 -0.000 0.000 0.251 66 T C 1.581 176.282 174.700 0.001 0.000 1.079 66 T CA 0.465 62.572 62.100 0.011 0.000 1.067 66 T CB 0.756 69.641 68.868 0.028 0.000 0.948 66 T HN 0.240 nan 8.240 nan 0.000 0.496 67 G N 1.577 110.369 108.800 -0.014 0.000 2.162 67 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.260 67 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.260 67 G C 0.337 175.232 174.900 -0.009 0.000 0.976 67 G CA 0.047 45.141 45.100 -0.011 0.000 0.655 67 G HN 1.192 nan 8.290 nan 0.000 0.533 68 A N -0.426 122.389 122.820 -0.009 0.000 2.386 68 A HA 0.714 5.034 4.320 -0.000 0.000 0.248 68 A C 1.268 178.848 177.584 -0.007 0.000 1.082 68 A CA 0.981 53.017 52.037 -0.002 0.000 0.789 68 A CB 0.409 19.413 19.000 0.007 0.000 1.025 68 A HN 0.365 nan 8.150 nan 0.000 0.490 69 K N 0.169 120.568 120.400 -0.001 0.000 2.137 69 K HA 0.045 4.365 4.320 -0.000 0.000 0.202 69 K C 0.156 176.756 176.600 0.001 0.000 1.052 69 K CA 1.085 57.371 56.287 -0.002 0.000 0.961 69 K CB 0.043 32.542 32.500 -0.001 0.000 0.741 69 K HN 0.643 nan 8.250 nan 0.000 0.452 70 K N 0.238 120.643 120.400 0.008 0.000 2.509 70 K HA 0.355 4.675 4.320 -0.000 0.000 0.266 70 K C -1.114 175.499 176.600 0.022 0.000 0.987 70 K CA -0.847 55.449 56.287 0.014 0.000 0.868 70 K CB 2.699 35.206 32.500 0.012 0.000 1.421 70 K HN -0.142 nan 8.250 nan 0.000 0.444 71 V N -2.174 117.757 119.914 0.028 0.000 3.019 71 V HA 0.614 4.734 4.120 -0.000 0.000 0.317 71 V C -1.020 175.098 176.094 0.040 0.000 1.094 71 V CA -0.784 61.537 62.300 0.034 0.000 1.000 71 V CB 1.951 33.784 31.823 0.017 0.000 1.060 71 V HN 0.592 nan 8.190 nan 0.000 0.443 72 D N 1.002 121.431 120.400 0.048 0.000 2.252 72 D HA 0.726 5.365 4.640 -0.000 0.000 0.245 72 D C -0.736 175.564 176.300 0.001 0.000 1.009 72 D CA -0.053 53.963 54.000 0.027 0.000 0.870 72 D CB 2.259 43.094 40.800 0.058 0.000 1.251 72 D HN 0.652 nan 8.370 nan 0.000 0.460 73 I N 0.816 121.371 120.570 -0.026 0.000 2.545 73 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 73 I C -0.737 175.339 176.117 -0.068 0.000 1.040 73 I CA -0.998 60.276 61.300 -0.042 0.000 1.068 73 I CB 2.349 40.349 38.000 0.001 0.000 1.251 73 I HN -0.093 nan 8.210 nan 0.000 0.424 74 V N 5.261 125.099 119.914 -0.126 0.000 2.376 74 V HA 0.684 4.803 4.120 -0.000 0.000 0.287 74 V C -0.020 176.019 176.094 -0.092 0.000 1.015 74 V CA -0.405 61.825 62.300 -0.116 0.000 0.834 74 V CB 1.350 33.054 31.823 -0.199 0.000 1.001 74 V HN 0.811 nan 8.190 nan 0.000 0.428 75 A N 3.673 126.526 122.820 0.055 0.000 2.350 75 A HA 0.749 5.069 4.320 -0.000 0.000 0.324 75 A C -0.818 176.927 177.584 0.269 0.000 1.118 75 A CA -0.578 51.551 52.037 0.153 0.000 0.783 75 A CB 1.139 20.207 19.000 0.113 0.000 1.236 75 A HN 0.925 nan 8.150 nan 0.000 0.457 76 H N 1.984 121.188 119.070 0.225 0.000 2.466 76 H HA 0.495 5.050 4.556 -0.000 0.000 0.338 76 H C 0.870 176.255 175.328 0.095 0.000 1.091 76 H CA 0.533 56.652 56.048 0.119 0.000 1.207 76 H CB 1.430 31.209 29.762 0.029 0.000 1.466 76 H HN 1.096 nan 8.280 nan 0.000 0.493 77 S N 2.992 118.518 115.700 -0.291 0.000 4.110 77 S HA -0.395 4.075 4.470 -0.000 0.000 0.573 77 S C 1.615 176.166 174.600 -0.082 0.000 1.936 77 S CA 2.052 60.133 58.200 -0.199 0.000 4.227 77 S CB -0.944 62.065 63.200 -0.319 0.000 0.327 77 S HN 0.820 nan 8.310 nan 0.000 0.532 78 M N 2.469 122.019 119.600 -0.084 0.000 2.446 78 M HA 0.114 4.594 4.480 -0.000 0.000 0.263 78 M C 1.757 178.019 176.300 -0.063 0.000 1.066 78 M CA 2.378 57.630 55.300 -0.080 0.000 1.087 78 M CB -1.124 31.418 32.600 -0.098 0.000 1.406 78 M HN 0.576 nan 8.290 nan 0.000 0.459 79 G N -1.134 107.664 108.800 -0.003 0.000 2.443 79 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.219 79 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.219 79 G C 1.481 176.417 174.900 0.060 0.000 1.131 79 G CA 0.622 45.755 45.100 0.055 0.000 0.775 79 G HN 0.608 nan 8.290 nan 0.000 0.547 80 G N 1.101 109.932 108.800 0.053 0.000 2.402 80 G HA2 0.064 4.024 3.960 -0.000 0.000 0.216 80 G HA3 0.064 4.024 3.960 -0.000 0.000 0.216 80 G C 2.033 176.969 174.900 0.060 0.000 1.162 80 G CA 1.430 46.573 45.100 0.072 0.000 0.777 80 G HN 0.577 nan 8.290 nan 0.000 0.539 81 A N 1.410 124.238 122.820 0.012 0.000 1.902 81 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 81 A C 2.281 179.891 177.584 0.043 0.000 1.181 81 A CA 1.919 53.961 52.037 0.009 0.000 0.623 81 A CB -0.471 18.499 19.000 -0.049 0.000 0.818 81 A HN 0.342 nan 8.150 nan 0.000 0.443 82 N N -0.191 118.500 118.700 -0.016 0.000 2.166 82 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 82 N C 1.699 177.299 175.510 0.150 0.000 1.019 82 N CA 1.904 54.940 53.050 -0.022 0.000 0.856 82 N CB -0.842 37.528 38.487 -0.196 0.000 0.993 82 N HN 0.497 nan 8.380 nan 0.000 0.426 83 T N 1.569 116.216 114.554 0.154 0.000 2.737 83 T HA 0.052 4.401 4.350 -0.000 0.000 0.265 83 T C 2.110 176.962 174.700 0.254 0.000 1.038 83 T CA 0.555 62.791 62.100 0.227 0.000 1.144 83 T CB -0.179 68.795 68.868 0.176 0.000 0.866 83 T HN 0.121 nan 8.240 nan 0.000 0.434 84 L N -0.285 121.058 121.223 0.199 0.000 2.201 84 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 84 L C 2.300 179.257 176.870 0.145 0.000 1.105 84 L CA 1.200 56.139 54.840 0.165 0.000 0.775 84 L CB -0.465 41.664 42.059 0.116 0.000 0.913 84 L HN 0.299 nan 8.230 nan 0.000 0.440 85 Y N -0.576 119.765 120.300 0.068 0.000 2.220 85 Y HA -0.336 4.214 4.550 -0.001 0.000 0.291 85 Y C 2.618 178.577 175.900 0.098 0.000 1.129 85 Y CA 1.564 59.697 58.100 0.055 0.000 1.161 85 Y CB -0.327 38.149 38.460 0.027 0.000 0.997 85 Y HN 0.191 nan 8.280 nan 0.000 0.522 86 Y N 0.360 120.718 120.300 0.097 0.000 2.224 86 Y HA -0.212 4.337 4.550 -0.001 0.000 0.289 86 Y C 1.899 177.777 175.900 -0.036 0.000 1.146 86 Y CA 1.733 59.852 58.100 0.032 0.000 1.182 86 Y CB -0.673 37.846 38.460 0.098 0.000 0.983 86 Y HN 0.201 nan 8.280 nan 0.000 0.524 87 I N 0.089 120.534 120.570 -0.208 0.000 2.406 87 I HA -0.200 3.970 4.170 -0.000 0.000 0.249 87 I C 2.555 178.553 176.117 -0.198 0.000 1.122 87 I CA 1.390 62.520 61.300 -0.284 0.000 1.431 87 I CB -0.324 37.629 38.000 -0.079 0.000 1.087 87 I HN 0.133 nan 8.210 nan 0.000 0.424 88 K N 1.252 121.559 120.400 -0.154 0.000 2.005 88 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 88 K C 1.536 178.010 176.600 -0.211 0.000 1.044 88 K CA 1.734 57.931 56.287 -0.151 0.000 0.942 88 K CB 0.023 32.454 32.500 -0.115 0.000 0.727 88 K HN 0.317 nan 8.250 nan 0.000 0.439 89 N N -0.458 118.028 118.700 -0.357 0.000 2.388 89 N HA 0.126 4.865 4.740 -0.000 0.000 0.176 89 N C 0.482 175.828 175.510 -0.273 0.000 1.062 89 N CA -0.231 52.599 53.050 -0.366 0.000 0.895 89 N CB 0.547 38.663 38.487 -0.617 0.000 1.018 89 N HN 0.027 nan 8.380 nan 0.000 0.456 90 L N 0.273 121.343 121.223 -0.256 0.000 2.884 90 L HA 0.226 4.566 4.340 -0.000 0.000 0.199 90 L C 0.448 177.238 176.870 -0.134 0.000 1.828 90 L CA -0.575 54.205 54.840 -0.099 0.000 2.124 90 L CB 0.128 42.246 42.059 0.099 0.000 2.736 90 L HN 0.115 nan 8.230 nan 0.000 0.592 91 D N -0.500 119.848 120.400 -0.086 0.000 2.491 91 D HA 0.045 4.685 4.640 -0.000 0.000 0.228 91 D C 1.045 177.142 176.300 -0.339 0.000 1.183 91 D CA 0.109 54.033 54.000 -0.126 0.000 0.827 91 D CB 0.288 41.096 40.800 0.014 0.000 0.989 91 D HN 0.581 nan 8.370 nan 0.000 0.494 92 G N 0.398 108.684 108.800 -0.856 0.000 2.683 92 G HA2 0.010 3.970 3.960 -0.000 0.000 0.213 92 G HA3 0.010 3.970 3.960 -0.000 0.000 0.213 92 G C 1.517 176.139 174.900 -0.463 0.000 1.142 92 G CA 0.256 44.651 45.100 -1.175 0.000 0.793 92 G HN 0.386 nan 8.290 nan 0.000 0.534 93 G N 1.560 110.175 108.800 -0.308 0.000 2.499 93 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.221 93 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.221 93 G C 1.304 176.143 174.900 -0.102 0.000 1.109 93 G CA 1.283 46.288 45.100 -0.159 0.000 0.749 93 G HN 0.622 nan 8.290 nan 0.000 0.568 94 N N -1.169 117.472 118.700 -0.098 0.000 2.241 94 N HA 0.138 4.878 4.740 -0.000 0.000 0.238 94 N C 0.758 176.245 175.510 -0.038 0.000 1.244 94 N CA -0.219 52.798 53.050 -0.055 0.000 0.880 94 N CB 0.335 38.797 38.487 -0.041 0.000 1.179 94 N HN 0.233 nan 8.380 nan 0.000 0.513 95 K N -0.162 120.212 120.400 -0.043 0.000 2.438 95 K HA 0.284 4.604 4.320 -0.000 0.000 0.206 95 K C -0.522 176.092 176.600 0.025 0.000 1.081 95 K CA -0.008 56.282 56.287 0.005 0.000 1.053 95 K CB 1.900 34.431 32.500 0.052 0.000 0.908 95 K HN -0.071 nan 8.250 nan 0.000 0.556 96 V N 0.653 120.564 119.914 -0.006 0.000 2.604 96 V HA 0.430 4.549 4.120 -0.000 0.000 0.305 96 V C 0.247 176.318 176.094 -0.038 0.000 1.043 96 V CA -0.449 61.849 62.300 -0.003 0.000 0.888 96 V CB 1.598 33.419 31.823 -0.004 0.000 0.995 96 V HN 0.191 nan 8.190 nan 0.000 0.429 97 A N 3.807 126.607 122.820 -0.034 0.000 2.050 97 A HA 0.390 4.709 4.320 -0.000 0.000 0.214 97 A C 0.677 178.211 177.584 -0.083 0.000 1.577 97 A CA 0.164 52.177 52.037 -0.040 0.000 0.752 97 A CB 0.115 19.115 19.000 -0.001 0.000 1.220 97 A HN 0.679 nan 8.150 nan 0.000 0.543 98 N N 0.106 118.768 118.700 -0.063 0.000 2.400 98 N HA 0.519 5.258 4.740 -0.000 0.000 0.288 98 N C -1.502 173.929 175.510 -0.133 0.000 1.024 98 N CA -0.041 52.955 53.050 -0.089 0.000 0.894 98 N CB 2.206 40.689 38.487 -0.006 0.000 1.173 98 N HN 0.064 nan 8.380 nan 0.000 0.487 99 V N 1.952 121.725 119.914 -0.234 0.000 2.540 99 V HA 0.468 4.587 4.120 -0.000 0.000 0.302 99 V C -0.256 175.799 176.094 -0.066 0.000 1.035 99 V CA -0.743 61.439 62.300 -0.196 0.000 0.873 99 V CB 2.121 33.701 31.823 -0.405 0.000 0.992 99 V HN 0.318 nan 8.190 nan 0.000 0.428 100 V N 3.763 123.672 119.914 -0.008 0.000 2.443 100 V HA 0.568 4.688 4.120 -0.000 0.000 0.293 100 V C 0.101 176.235 176.094 0.067 0.000 1.021 100 V CA -0.465 61.855 62.300 0.033 0.000 0.848 100 V CB 2.097 33.918 31.823 -0.003 0.000 0.998 100 V HN 1.010 nan 8.190 nan 0.000 0.424 101 T N 3.415 118.035 114.554 0.110 0.000 2.895 101 T HA 0.828 5.178 4.350 -0.000 0.000 0.283 101 T C -0.732 174.044 174.700 0.128 0.000 1.014 101 T CA -0.706 61.471 62.100 0.128 0.000 1.037 101 T CB 1.524 70.477 68.868 0.141 0.000 1.006 101 T HN 0.373 nan 8.240 nan 0.000 0.468 102 L N 2.495 123.811 121.223 0.154 0.000 2.316 102 L HA 0.615 4.955 4.340 -0.000 0.000 0.280 102 L C 1.243 178.231 176.870 0.198 0.000 1.006 102 L CA -0.980 53.955 54.840 0.158 0.000 0.836 102 L CB 1.221 43.368 42.059 0.146 0.000 1.221 102 L HN 1.150 nan 8.230 nan 0.000 0.418 103 G N 2.299 111.207 108.800 0.181 0.000 2.379 103 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.297 103 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.297 103 G C 0.589 175.564 174.900 0.126 0.000 1.004 103 G CA 0.260 45.476 45.100 0.193 0.000 0.921 103 G HN 0.952 nan 8.290 nan 0.000 0.511 104 G N -0.810 108.046 108.800 0.094 0.000 2.398 104 G HA2 0.601 4.560 3.960 -0.000 0.000 0.246 104 G HA3 0.601 4.560 3.960 -0.000 0.000 0.246 104 G C 0.762 175.644 174.900 -0.031 0.000 1.289 104 G CA 0.407 45.529 45.100 0.035 0.000 0.869 104 G HN 1.553 nan 8.290 nan 0.000 0.543 105 A N 2.470 125.254 122.820 -0.059 0.000 3.105 105 A HA 0.188 4.507 4.320 -0.000 0.000 0.272 105 A C 1.489 179.012 177.584 -0.102 0.000 1.466 105 A CA -0.302 51.667 52.037 -0.113 0.000 1.101 105 A CB -0.726 18.206 19.000 -0.114 0.000 1.065 105 A HN 0.821 nan 8.150 nan 0.000 0.643 106 N N 0.479 119.129 118.700 -0.084 0.000 2.094 106 N HA -0.206 4.534 4.740 -0.000 0.000 0.191 106 N C 1.514 176.977 175.510 -0.078 0.000 1.023 106 N CA 1.257 54.272 53.050 -0.058 0.000 0.857 106 N CB -0.127 38.332 38.487 -0.047 0.000 1.013 106 N HN 0.504 nan 8.380 nan 0.000 0.426 107 R N 0.802 121.221 120.500 -0.134 0.000 2.339 107 R HA 0.033 4.373 4.340 -0.000 0.000 0.199 107 R C 1.331 177.580 176.300 -0.085 0.000 1.018 107 R CA 0.355 56.384 56.100 -0.119 0.000 1.036 107 R CB -0.184 30.010 30.300 -0.178 0.000 0.899 107 R HN 0.393 nan 8.270 nan 0.000 0.473 108 L N -0.247 120.925 121.223 -0.085 0.000 2.552 108 L HA -0.038 4.302 4.340 -0.000 0.000 0.227 108 L C 1.225 178.082 176.870 -0.021 0.000 1.146 108 L CA 0.904 55.708 54.840 -0.061 0.000 0.858 108 L CB -0.031 41.981 42.059 -0.078 0.000 0.969 108 L HN 0.137 nan 8.230 nan 0.000 0.451 109 T N -3.034 111.518 114.554 -0.003 0.000 3.125 109 T HA 0.090 4.440 4.350 -0.000 0.000 0.252 109 T C 0.562 175.279 174.700 0.029 0.000 0.981 109 T CA 0.374 62.504 62.100 0.051 0.000 1.069 109 T CB 0.974 69.900 68.868 0.097 0.000 1.091 109 T HN 0.169 nan 8.240 nan 0.000 0.460 110 T N -0.656 113.896 114.554 -0.004 0.000 2.827 110 T HA 0.511 4.861 4.350 -0.000 0.000 0.328 110 T C -0.450 174.220 174.700 -0.050 0.000 1.598 110 T CA 0.025 62.112 62.100 -0.022 0.000 1.043 110 T CB 1.352 70.205 68.868 -0.024 0.000 1.447 110 T HN 0.130 nan 8.240 nan 0.000 0.491 111 G N 1.505 110.275 108.800 -0.050 0.000 3.393 111 G HA2 0.309 4.269 3.960 -0.000 0.000 0.255 111 G HA3 0.309 4.269 3.960 -0.000 0.000 0.255 111 G C 0.085 174.936 174.900 -0.083 0.000 1.097 111 G CA -0.101 44.962 45.100 -0.062 0.000 0.780 111 G HN 0.645 nan 8.290 nan 0.000 0.540 112 K N 0.790 121.130 120.400 -0.101 0.000 2.221 112 K HA 0.642 4.962 4.320 -0.000 0.000 0.258 112 K C -0.321 176.132 176.600 -0.245 0.000 0.944 112 K CA -0.891 55.317 56.287 -0.132 0.000 0.823 112 K CB 1.668 34.115 32.500 -0.088 0.000 1.113 112 K HN -0.059 nan 8.250 nan 0.000 0.431 113 A N 6.097 128.715 122.820 -0.337 0.000 2.797 113 A HA 0.221 4.541 4.320 -0.000 0.000 0.296 113 A C 0.006 177.340 177.584 -0.418 0.000 1.580 113 A CA -0.433 51.161 52.037 -0.740 0.000 1.277 113 A CB -0.740 17.884 19.000 -0.627 0.000 1.101 113 A HN 0.757 nan 8.150 nan 0.000 0.562 114 L N 4.417 125.480 121.223 -0.267 0.000 2.584 114 L HA 0.043 4.383 4.340 -0.000 0.000 0.272 114 L C -0.765 176.198 176.870 0.155 0.000 1.195 114 L CA -1.017 53.817 54.840 -0.009 0.000 0.920 114 L CB 0.545 42.623 42.059 0.032 0.000 1.173 114 L HN 0.546 nan 8.230 nan 0.000 0.489 115 P HA -0.074 nan 4.420 nan 0.000 0.220 115 P C 0.809 178.157 177.300 0.080 0.000 1.148 115 P CA 1.314 64.480 63.100 0.109 0.000 0.803 115 P CB 0.377 32.108 31.700 0.052 0.000 0.782 116 G N -0.505 108.323 108.800 0.047 0.000 2.627 116 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.214 116 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.214 116 G C 0.204 175.096 174.900 -0.012 0.000 1.331 116 G CA 0.165 45.268 45.100 0.004 0.000 0.891 116 G HN 0.308 nan 8.290 nan 0.000 0.539 117 T N -2.855 111.682 114.554 -0.027 0.000 3.252 117 T HA 0.477 4.827 4.350 -0.000 0.000 0.286 117 T C -0.141 174.548 174.700 -0.019 0.000 1.013 117 T CA 0.856 62.941 62.100 -0.025 0.000 0.914 117 T CB 0.688 69.534 68.868 -0.037 0.000 1.131 117 T HN 0.696 nan 8.240 nan 0.000 0.529 118 D N 3.016 123.407 120.400 -0.014 0.000 2.412 118 D HA 0.321 4.961 4.640 -0.000 0.000 0.224 118 D C -1.188 175.110 176.300 -0.004 0.000 1.093 118 D CA -2.486 51.508 54.000 -0.010 0.000 0.850 118 D CB 1.859 42.653 40.800 -0.011 0.000 1.046 118 D HN -0.011 nan 8.370 nan 0.000 0.507 119 P HA -0.078 nan 4.420 nan 0.000 0.231 119 P C 0.090 177.391 177.300 0.002 0.000 1.158 119 P CA 0.592 63.692 63.100 -0.000 0.000 0.763 119 P CB 0.451 32.149 31.700 -0.002 0.000 0.805 120 N N -1.092 117.609 118.700 0.001 0.000 2.282 120 N HA 0.048 4.788 4.740 -0.000 0.000 0.185 120 N C 0.390 175.903 175.510 0.005 0.000 1.099 120 N CA 0.239 53.291 53.050 0.002 0.000 0.878 120 N CB 0.415 38.902 38.487 0.000 0.000 0.993 120 N HN 0.196 nan 8.380 nan 0.000 0.481 121 Q N 0.380 120.184 119.800 0.006 0.000 2.380 121 Q HA 0.162 4.502 4.340 -0.000 0.000 0.245 121 Q C -1.551 174.456 176.000 0.012 0.000 0.893 121 Q CA -0.467 55.341 55.803 0.009 0.000 0.922 121 Q CB 0.993 29.734 28.738 0.005 0.000 1.432 121 Q HN -0.012 nan 8.270 nan 0.000 0.434 122 K N 3.184 123.598 120.400 0.023 0.000 2.237 122 K HA 0.355 4.675 4.320 -0.000 0.000 0.270 122 K C 0.095 176.716 176.600 0.035 0.000 1.015 122 K CA -0.292 56.018 56.287 0.038 0.000 0.949 122 K CB 0.805 33.339 32.500 0.056 0.000 0.976 122 K HN 0.533 nan 8.250 nan 0.000 0.472 123 I N 4.030 124.625 120.570 0.041 0.000 2.683 123 I HA -0.057 4.112 4.170 -0.000 0.000 0.286 123 I C 0.181 176.284 176.117 -0.023 0.000 1.175 123 I CA 0.186 61.459 61.300 -0.047 0.000 1.429 123 I CB 0.098 38.044 38.000 -0.091 0.000 1.371 123 I HN 0.269 nan 8.210 nan 0.000 0.569 124 L N 7.281 128.437 121.223 -0.113 0.000 2.325 124 L HA 0.435 4.775 4.340 -0.000 0.000 0.279 124 L C -0.948 175.843 176.870 -0.131 0.000 1.054 124 L CA -0.652 54.186 54.840 -0.004 0.000 0.804 124 L CB 0.923 42.992 42.059 0.017 0.000 1.200 124 L HN 0.411 nan 8.230 nan 0.000 0.436 125 Y N 0.204 120.525 120.300 0.035 0.000 2.485 125 Y HA 0.484 5.034 4.550 -0.000 0.000 0.345 125 Y C 0.030 175.955 175.900 0.041 0.000 0.998 125 Y CA -0.830 57.294 58.100 0.039 0.000 1.059 125 Y CB 2.441 40.924 38.460 0.038 0.000 1.234 125 Y HN 0.347 nan 8.280 nan 0.000 0.461 126 T N 1.479 116.150 114.554 0.194 0.000 2.930 126 T HA 0.241 4.590 4.350 -0.000 0.000 0.313 126 T C -0.797 173.985 174.700 0.137 0.000 1.019 126 T CA -0.775 61.401 62.100 0.126 0.000 1.004 126 T CB 0.915 69.824 68.868 0.068 0.000 0.987 126 T HN 0.494 nan 8.240 nan 0.000 0.456 127 S N 4.153 119.946 115.700 0.155 0.000 2.423 127 S HA 0.578 5.048 4.470 -0.000 0.000 0.317 127 S C -0.046 174.648 174.600 0.157 0.000 1.065 127 S CA -0.717 57.600 58.200 0.194 0.000 1.111 127 S CB -0.264 63.081 63.200 0.242 0.000 0.968 127 S HN 0.569 nan 8.310 nan 0.000 0.474 128 I N 6.731 127.355 120.570 0.090 0.000 2.331 128 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 128 I C -0.748 175.395 176.117 0.043 0.000 0.998 128 I CA -0.871 60.394 61.300 -0.059 0.000 1.267 128 I CB 0.838 38.807 38.000 -0.051 0.000 1.386 128 I HN 0.689 nan 8.210 nan 0.000 0.476 129 Y N 2.855 123.148 120.300 -0.010 0.000 2.571 129 Y HA 0.659 5.209 4.550 -0.000 0.000 0.341 129 Y C -0.683 175.197 175.900 -0.033 0.000 1.076 129 Y CA -1.282 56.816 58.100 -0.003 0.000 1.029 129 Y CB 1.299 39.761 38.460 0.004 0.000 1.308 129 Y HN 0.388 nan 8.280 nan 0.000 0.461 130 S N 0.656 116.438 115.700 0.137 0.000 2.475 130 S HA 0.345 4.815 4.470 -0.000 0.000 0.298 130 S C 0.821 175.493 174.600 0.120 0.000 1.119 130 S CA -0.070 58.159 58.200 0.048 0.000 1.085 130 S CB 0.946 64.173 63.200 0.045 0.000 1.028 130 S HN 1.048 nan 8.310 nan 0.000 0.489 131 S N 3.808 119.555 115.700 0.079 0.000 2.469 131 S HA -0.027 4.442 4.470 -0.000 0.000 0.238 131 S C 1.397 176.077 174.600 0.134 0.000 0.998 131 S CA 0.720 59.008 58.200 0.147 0.000 0.957 131 S CB -0.341 62.997 63.200 0.229 0.000 0.764 131 S HN 0.907 nan 8.310 nan 0.000 0.514 132 A N 0.790 123.681 122.820 0.118 0.000 2.345 132 A HA 0.252 4.571 4.320 -0.000 0.000 0.225 132 A C 0.592 178.234 177.584 0.097 0.000 1.243 132 A CA -0.175 51.923 52.037 0.101 0.000 0.875 132 A CB -0.160 18.897 19.000 0.095 0.000 0.929 132 A HN 0.423 nan 8.150 nan 0.000 0.502 133 D N 0.552 121.019 120.400 0.111 0.000 2.339 133 D HA 0.174 4.813 4.640 -0.000 0.000 0.256 133 D C 0.729 177.075 176.300 0.076 0.000 1.214 133 D CA -0.010 54.065 54.000 0.125 0.000 0.877 133 D CB 0.582 41.483 40.800 0.169 0.000 1.111 133 D HN 0.117 nan 8.370 nan 0.000 0.478 134 M N 4.116 123.749 119.600 0.055 0.000 2.371 134 M HA 0.129 4.609 4.480 -0.000 0.000 0.246 134 M C 1.399 177.676 176.300 -0.037 0.000 1.103 134 M CA -0.008 55.303 55.300 0.018 0.000 1.010 134 M CB 0.109 32.725 32.600 0.026 0.000 1.457 134 M HN 0.478 nan 8.290 nan 0.000 0.486 135 I N -0.773 119.731 120.570 -0.110 0.000 2.810 135 I HA 0.053 4.222 4.170 -0.000 0.000 0.262 135 I C 0.326 176.271 176.117 -0.287 0.000 1.131 135 I CA 0.486 61.626 61.300 -0.267 0.000 1.453 135 I CB 0.610 38.269 38.000 -0.569 0.000 1.161 135 I HN -0.185 nan 8.210 nan 0.000 0.444 136 V N 2.705 122.467 119.914 -0.254 0.000 2.376 136 V HA 0.300 4.420 4.120 -0.000 0.000 0.287 136 V C 0.082 176.131 176.094 -0.076 0.000 1.015 136 V CA -0.525 61.675 62.300 -0.166 0.000 0.834 136 V CB 1.326 33.070 31.823 -0.131 0.000 1.001 136 V HN 0.168 nan 8.190 nan 0.000 0.428 137 M N 3.571 123.131 119.600 -0.065 0.000 2.252 137 M HA 0.122 4.602 4.480 -0.000 0.000 0.329 137 M C 1.303 177.561 176.300 -0.071 0.000 1.101 137 M CA 0.049 55.353 55.300 0.006 0.000 1.117 137 M CB 0.234 32.926 32.600 0.154 0.000 1.563 137 M HN 0.558 nan 8.290 nan 0.000 0.445 138 N N 1.211 119.890 118.700 -0.036 0.000 2.223 138 N HA -0.192 4.547 4.740 -0.000 0.000 0.185 138 N C 1.332 176.669 175.510 -0.288 0.000 1.016 138 N CA 1.411 54.334 53.050 -0.213 0.000 0.863 138 N CB -0.534 37.865 38.487 -0.147 0.000 0.983 138 N HN 0.757 nan 8.380 nan 0.000 0.429 139 Y N 0.031 120.215 120.300 -0.192 0.000 2.403 139 Y HA 0.053 4.602 4.550 -0.000 0.000 0.291 139 Y C 1.784 177.590 175.900 -0.157 0.000 1.143 139 Y CA 0.848 58.848 58.100 -0.166 0.000 1.257 139 Y CB -0.582 37.818 38.460 -0.100 0.000 0.984 139 Y HN -0.048 nan 8.280 nan 0.000 0.550 140 L N -0.327 120.397 121.223 -0.832 0.000 2.313 140 L HA -0.065 4.275 4.340 -0.000 0.000 0.214 140 L C 2.218 178.874 176.870 -0.356 0.000 1.119 140 L CA 0.936 55.363 54.840 -0.689 0.000 0.809 140 L CB -0.331 41.358 42.059 -0.617 0.000 0.933 140 L HN 0.240 nan 8.230 nan 0.000 0.449 141 S N -0.956 114.543 115.700 -0.335 0.000 2.421 141 S HA 0.081 4.551 4.470 -0.000 0.000 0.224 141 S C 0.784 175.253 174.600 -0.218 0.000 1.035 141 S CA 0.097 58.157 58.200 -0.235 0.000 0.953 141 S CB 0.035 63.101 63.200 -0.222 0.000 0.810 141 S HN 0.306 nan 8.310 nan 0.000 0.497 142 R N 1.555 121.839 120.500 -0.361 0.000 2.522 142 R HA 0.239 4.579 4.340 -0.000 0.000 0.284 142 R C -0.756 175.485 176.300 -0.098 0.000 1.032 142 R CA 0.445 56.430 56.100 -0.193 0.000 1.049 142 R CB 0.040 30.220 30.300 -0.200 0.000 0.956 142 R HN 0.286 nan 8.270 nan 0.000 0.422 143 L N 2.817 124.009 121.223 -0.051 0.000 2.346 143 L HA 0.250 4.590 4.340 -0.000 0.000 0.276 143 L C -0.345 176.481 176.870 -0.073 0.000 1.006 143 L CA -1.123 53.663 54.840 -0.091 0.000 0.817 143 L CB 2.029 43.989 42.059 -0.164 0.000 1.272 143 L HN 0.415 nan 8.230 nan 0.000 0.421 144 D N 2.687 123.041 120.400 -0.076 0.000 2.382 144 D HA 0.299 4.939 4.640 -0.000 0.000 0.259 144 D C 1.063 177.324 176.300 -0.066 0.000 1.224 144 D CA 1.213 55.181 54.000 -0.052 0.000 0.894 144 D CB 1.206 41.980 40.800 -0.044 0.000 1.127 144 D HN 0.847 nan 8.370 nan 0.000 0.487 145 G N 1.278 110.059 108.800 -0.032 0.000 2.213 145 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.226 145 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.226 145 G C 0.519 175.419 174.900 0.000 0.000 0.992 145 G CA 0.116 45.204 45.100 -0.019 0.000 0.632 145 G HN 0.832 nan 8.290 nan 0.000 0.511 146 A N -0.070 122.744 122.820 -0.011 0.000 2.246 146 A HA 0.797 5.117 4.320 -0.000 0.000 0.291 146 A C 0.699 178.332 177.584 0.082 0.000 1.103 146 A CA 0.265 52.333 52.037 0.051 0.000 0.844 146 A CB 0.463 19.479 19.000 0.026 0.000 1.136 146 A HN 0.721 nan 8.150 nan 0.000 0.500 147 R N 1.648 122.214 120.500 0.110 0.000 2.248 147 R HA 0.104 4.444 4.340 -0.000 0.000 0.337 147 R C -1.163 175.194 176.300 0.096 0.000 1.106 147 R CA -0.264 55.888 56.100 0.087 0.000 0.959 147 R CB -0.220 30.126 30.300 0.077 0.000 1.075 147 R HN 0.698 nan 8.270 nan 0.000 0.480 148 N N 4.099 122.863 118.700 0.106 0.000 2.414 148 N HA 0.146 4.886 4.740 -0.000 0.000 0.256 148 N C -1.053 174.469 175.510 0.021 0.000 1.029 148 N CA -0.200 52.955 53.050 0.175 0.000 0.948 148 N CB 2.070 40.728 38.487 0.284 0.000 1.102 148 N HN 0.244 nan 8.380 nan 0.000 0.496 149 V N 2.513 122.321 119.914 -0.175 0.000 2.350 149 V HA 0.245 4.365 4.120 -0.000 0.000 0.285 149 V C 0.261 175.911 176.094 -0.740 0.000 1.014 149 V CA -0.798 61.314 62.300 -0.314 0.000 0.831 149 V CB 1.612 33.323 31.823 -0.187 0.000 1.000 149 V HN 0.541 nan 8.190 nan 0.000 0.433 150 Q N 5.082 124.487 119.800 -0.658 0.000 2.256 150 Q HA 0.682 5.021 4.340 -0.000 0.000 0.254 150 Q C -0.631 175.057 176.000 -0.519 0.000 0.916 150 Q CA -0.461 54.899 55.803 -0.739 0.000 0.932 150 Q CB 1.525 30.068 28.738 -0.325 0.000 1.207 150 Q HN 0.884 nan 8.270 nan 0.000 0.426 151 I N -0.302 119.970 120.570 -0.496 0.000 3.133 151 I HA 0.617 4.787 4.170 -0.000 0.000 0.311 151 I C -1.048 174.743 176.117 -0.543 0.000 1.072 151 I CA -1.165 59.883 61.300 -0.421 0.000 1.015 151 I CB 1.891 39.764 38.000 -0.210 0.000 1.233 151 I HN 0.645 nan 8.210 nan 0.000 0.473 152 H N -0.415 118.648 119.070 -0.013 0.000 2.834 152 H HA 0.658 5.214 4.556 -0.001 0.000 0.369 152 H C 0.612 175.947 175.328 0.011 0.000 1.174 152 H CA 0.093 56.147 56.048 0.010 0.000 1.165 152 H CB 1.869 31.638 29.762 0.011 0.000 1.820 152 H HN 1.012 nan 8.280 nan 0.000 0.558 153 G N -0.182 108.713 108.800 0.159 0.000 2.458 153 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.237 153 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.237 153 G C 0.085 175.024 174.900 0.065 0.000 1.113 153 G CA 0.367 45.522 45.100 0.092 0.000 0.655 153 G HN 0.549 nan 8.290 nan 0.000 0.513 154 V N 2.269 122.215 119.914 0.052 0.000 2.614 154 V HA 0.572 4.692 4.120 -0.000 0.000 0.291 154 V C 1.443 177.574 176.094 0.062 0.000 1.049 154 V CA 0.287 62.612 62.300 0.042 0.000 1.038 154 V CB 1.117 32.947 31.823 0.013 0.000 0.980 154 V HN 0.806 nan 8.190 nan 0.000 0.481 155 G N 0.898 109.740 108.800 0.069 0.000 2.557 155 G HA2 0.268 4.228 3.960 -0.000 0.000 0.292 155 G HA3 0.268 4.228 3.960 -0.000 0.000 0.292 155 G C 0.618 175.594 174.900 0.126 0.000 1.237 155 G CA -0.182 44.979 45.100 0.101 0.000 0.978 155 G HN 0.863 nan 8.290 nan 0.000 0.498 156 H N -0.523 118.593 119.070 0.075 0.000 2.352 156 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 156 H C 2.250 177.673 175.328 0.158 0.000 1.097 156 H CA 1.703 57.816 56.048 0.109 0.000 1.311 156 H CB 0.162 29.971 29.762 0.078 0.000 1.377 156 H HN 0.221 nan 8.280 nan 0.000 0.504 157 I N -0.371 120.240 120.570 0.069 0.000 2.584 157 I HA 0.014 4.184 4.170 -0.000 0.000 0.255 157 I C 2.595 178.703 176.117 -0.014 0.000 1.145 157 I CA 1.129 62.432 61.300 0.004 0.000 1.462 157 I CB -1.519 36.552 38.000 0.118 0.000 1.102 157 I HN 0.431 nan 8.210 nan 0.000 0.433 158 G N 1.190 110.022 108.800 0.055 0.000 2.498 158 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.219 158 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.219 158 G C 1.761 176.632 174.900 -0.049 0.000 1.119 158 G CA 0.180 45.328 45.100 0.079 0.000 0.766 158 G HN 0.326 nan 8.290 nan 0.000 0.552 159 L N -0.350 120.790 121.223 -0.139 0.000 2.265 159 L HA 0.020 4.360 4.340 -0.000 0.000 0.215 159 L C 2.390 179.049 176.870 -0.351 0.000 1.117 159 L CA 0.473 55.196 54.840 -0.196 0.000 0.782 159 L CB -0.172 41.792 42.059 -0.157 0.000 0.914 159 L HN 0.235 nan 8.230 nan 0.000 0.441 160 L N -1.828 119.045 121.223 -0.582 0.000 2.558 160 L HA -0.047 4.293 4.340 -0.000 0.000 0.225 160 L C 0.270 176.558 176.870 -0.971 0.000 1.128 160 L CA 0.231 54.541 54.840 -0.884 0.000 0.868 160 L CB 0.113 41.417 42.059 -1.259 0.000 1.006 160 L HN 0.204 nan 8.230 nan 0.000 0.454 161 Y N -1.496 118.715 120.300 -0.147 0.000 2.629 161 Y HA 0.327 4.877 4.550 -0.001 0.000 0.282 161 Y C 0.371 176.212 175.900 -0.098 0.000 0.994 161 Y CA -0.592 57.445 58.100 -0.105 0.000 1.126 161 Y CB 0.712 39.123 38.460 -0.082 0.000 1.187 161 Y HN -0.148 nan 8.280 nan 0.000 0.600 162 S N -0.792 114.872 115.700 -0.060 0.000 2.502 162 S HA 0.431 4.900 4.470 -0.000 0.000 0.304 162 S C 0.911 175.429 174.600 -0.137 0.000 1.097 162 S CA -0.336 57.822 58.200 -0.069 0.000 1.045 162 S CB 1.508 64.664 63.200 -0.074 0.000 1.019 162 S HN 0.271 nan 8.310 nan 0.000 0.481 163 S N 3.079 118.712 115.700 -0.112 0.000 2.383 163 S HA -0.113 4.356 4.470 -0.000 0.000 0.227 163 S C 1.836 176.334 174.600 -0.171 0.000 1.026 163 S CA 1.372 59.477 58.200 -0.158 0.000 0.981 163 S CB -0.318 62.836 63.200 -0.076 0.000 0.818 163 S HN 0.863 nan 8.310 nan 0.000 0.472 164 Q N 0.847 120.581 119.800 -0.110 0.000 2.084 164 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 164 Q C 2.000 177.924 176.000 -0.125 0.000 0.978 164 Q CA 1.568 57.316 55.803 -0.093 0.000 0.844 164 Q CB -0.170 28.532 28.738 -0.060 0.000 0.898 164 Q HN 0.350 nan 8.270 nan 0.000 0.426 165 V N 1.917 121.745 119.914 -0.143 0.000 2.295 165 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 165 V C 2.027 177.998 176.094 -0.205 0.000 1.049 165 V CA 2.012 64.222 62.300 -0.151 0.000 1.024 165 V CB -0.839 30.895 31.823 -0.149 0.000 0.648 165 V HN 0.465 nan 8.190 nan 0.000 0.447 166 N N 0.389 118.885 118.700 -0.340 0.000 2.094 166 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 166 N C 2.078 177.325 175.510 -0.438 0.000 1.023 166 N CA 1.936 54.614 53.050 -0.620 0.000 0.857 166 N CB -0.580 37.132 38.487 -1.292 0.000 1.013 166 N HN 0.417 nan 8.380 nan 0.000 0.426 167 S N 0.896 116.433 115.700 -0.271 0.000 2.382 167 S HA 0.015 4.485 4.470 -0.000 0.000 0.228 167 S C 2.101 176.705 174.600 0.008 0.000 1.027 167 S CA 0.608 58.793 58.200 -0.025 0.000 0.991 167 S CB -0.193 63.002 63.200 -0.007 0.000 0.823 167 S HN 0.260 nan 8.310 nan 0.000 0.469 168 L N 0.845 122.041 121.223 -0.045 0.000 2.093 168 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 168 L C 2.170 179.031 176.870 -0.014 0.000 1.085 168 L CA 1.009 55.833 54.840 -0.026 0.000 0.755 168 L CB -0.540 41.487 42.059 -0.053 0.000 0.904 168 L HN 0.300 nan 8.230 nan 0.000 0.435 169 I N -0.034 120.509 120.570 -0.044 0.000 2.226 169 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 169 I C 2.709 178.802 176.117 -0.040 0.000 1.100 169 I CA 1.374 62.641 61.300 -0.054 0.000 1.374 169 I CB -0.304 37.640 38.000 -0.093 0.000 1.057 169 I HN 0.267 nan 8.210 nan 0.000 0.413 170 K N 1.237 121.659 120.400 0.036 0.000 2.032 170 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 170 K C 1.963 178.660 176.600 0.163 0.000 1.048 170 K CA 1.698 58.042 56.287 0.094 0.000 0.927 170 K CB -0.016 32.637 32.500 0.255 0.000 0.712 170 K HN 0.341 nan 8.250 nan 0.000 0.441 171 E N -0.618 119.655 120.200 0.122 0.000 2.051 171 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 171 E C 2.063 178.724 176.600 0.102 0.000 0.991 171 E CA 1.128 57.596 56.400 0.114 0.000 0.799 171 E CB -0.232 29.514 29.700 0.076 0.000 0.748 171 E HN 0.544 nan 8.360 nan 0.000 0.449 172 G N 1.661 110.502 108.800 0.068 0.000 2.433 172 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.216 172 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.216 172 G C 1.585 176.529 174.900 0.074 0.000 1.186 172 G CA 0.482 45.615 45.100 0.055 0.000 0.779 172 G HN 0.093 nan 8.290 nan 0.000 0.543 173 L N 0.493 121.764 121.223 0.080 0.000 2.353 173 L HA 0.009 4.348 4.340 -0.000 0.000 0.220 173 L C 1.716 178.760 176.870 0.289 0.000 1.133 173 L CA 0.430 55.360 54.840 0.149 0.000 0.798 173 L CB -0.249 41.843 42.059 0.056 0.000 0.922 173 L HN 0.134 nan 8.230 nan 0.000 0.445 174 N N 0.320 119.187 118.700 0.277 0.000 2.313 174 N HA 0.076 4.816 4.740 -0.000 0.000 0.207 174 N C 1.126 176.728 175.510 0.152 0.000 1.141 174 N CA 0.830 54.034 53.050 0.257 0.000 0.830 174 N CB 0.750 39.389 38.487 0.254 0.000 1.008 174 N HN 0.352 nan 8.380 nan 0.000 0.481 175 G N -0.474 108.399 108.800 0.122 0.000 2.132 175 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.228 175 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.228 175 G C 0.798 175.739 174.900 0.068 0.000 1.000 175 G CA 0.064 45.212 45.100 0.079 0.000 0.693 175 G HN 0.450 nan 8.290 nan 0.000 0.515 176 G N -0.072 108.773 108.800 0.075 0.000 3.233 176 G HA2 0.545 4.504 3.960 -0.000 0.000 0.227 176 G HA3 0.545 4.504 3.960 -0.000 0.000 0.227 176 G C 0.997 175.932 174.900 0.059 0.000 1.175 176 G CA 0.975 46.114 45.100 0.065 0.000 0.781 176 G HN 1.044 nan 8.290 nan 0.000 0.542 177 G N -0.815 108.020 108.800 0.059 0.000 2.489 177 G HA2 0.504 4.463 3.960 -0.000 0.000 0.271 177 G HA3 0.504 4.463 3.960 -0.000 0.000 0.271 177 G C -0.420 174.528 174.900 0.080 0.000 1.427 177 G CA -0.388 44.753 45.100 0.070 0.000 1.057 177 G HN 0.391 nan 8.290 nan 0.000 0.532 178 Q N -1.525 118.342 119.800 0.112 0.000 2.435 178 Q HA 0.386 4.725 4.340 -0.000 0.000 0.282 178 Q C -2.076 174.014 176.000 0.149 0.000 1.020 178 Q CA -0.834 55.033 55.803 0.106 0.000 0.820 178 Q CB 2.077 30.866 28.738 0.084 0.000 1.436 178 Q HN 0.531 nan 8.270 nan 0.000 0.395 179 N N 1.065 119.833 118.700 0.115 0.000 2.747 179 N HA 0.088 4.827 4.740 -0.000 0.000 0.262 179 N C -0.713 174.836 175.510 0.065 0.000 1.261 179 N CA 0.143 53.262 53.050 0.115 0.000 0.809 179 N CB 1.529 40.119 38.487 0.171 0.000 1.450 179 N HN 0.723 nan 8.380 nan 0.000 0.560 180 T N -1.174 113.405 114.554 0.042 0.000 3.219 180 T HA 0.237 4.587 4.350 -0.000 0.000 0.249 180 T C 0.559 175.270 174.700 0.018 0.000 1.099 180 T CA -0.025 62.091 62.100 0.028 0.000 0.988 180 T CB 0.001 68.883 68.868 0.023 0.000 0.999 180 T HN 0.213 nan 8.240 nan 0.000 0.550 181 N N 0.000 118.710 118.700 0.016 0.000 1.763 181 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 181 N CA 0.000 53.054 53.050 0.007 0.000 0.885 181 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667