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 2wlw_1_A DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGNFTHHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.124 176.094 0.049 0.000 1.182 2 V CA 0.000 62.323 62.300 0.039 0.000 1.235 2 V CB 0.000 31.842 31.823 0.031 0.000 1.184 3 N N 5.805 124.541 118.700 0.061 0.000 2.458 3 N HA 0.448 5.187 4.740 -0.002 0.000 0.270 3 N C -2.435 173.102 175.510 0.045 0.000 1.102 3 N CA -1.165 51.925 53.050 0.067 0.000 0.967 3 N CB 1.441 39.988 38.487 0.100 0.000 1.078 3 N HN 0.395 nan 8.380 nan 0.000 0.471 4 P HA 0.137 nan 4.420 nan 0.000 0.272 4 P C -0.585 176.739 177.300 0.040 0.000 1.223 4 P CA -0.124 63.003 63.100 0.044 0.000 0.784 4 P CB 0.569 32.301 31.700 0.053 0.000 0.923 5 T N 1.144 115.734 114.554 0.060 0.000 2.779 5 T HA 0.502 4.851 4.350 -0.002 0.000 0.280 5 T C 0.037 174.817 174.700 0.134 0.000 0.987 5 T CA -0.480 61.667 62.100 0.078 0.000 0.966 5 T CB 0.954 69.861 68.868 0.065 0.000 0.933 5 T HN 0.354 nan 8.240 nan 0.000 0.442 6 V N 0.848 120.869 119.914 0.180 0.000 3.046 6 V HA 0.985 5.105 4.120 -0.002 0.000 0.316 6 V C -1.024 175.248 176.094 0.296 0.000 1.104 6 V CA -1.509 60.915 62.300 0.208 0.000 1.006 6 V CB 1.647 33.574 31.823 0.172 0.000 1.058 6 V HN 0.824 nan 8.190 nan 0.000 0.440 7 F N 0.267 120.319 119.950 0.170 0.000 2.576 7 F HA 0.932 5.458 4.527 -0.002 0.000 0.313 7 F C -1.749 174.277 175.800 0.376 0.000 1.078 7 F CA -1.312 56.777 58.000 0.150 0.000 0.921 7 F CB 1.826 40.884 39.000 0.097 0.000 1.232 7 F HN 0.411 nan 8.300 nan 0.000 0.459 8 F N 1.485 121.648 119.950 0.355 0.000 2.482 8 F HA 0.402 4.928 4.527 -0.002 0.000 0.331 8 F C -0.421 175.601 175.800 0.369 0.000 1.115 8 F CA -1.564 56.613 58.000 0.295 0.000 0.955 8 F CB 1.593 40.814 39.000 0.369 0.000 1.136 8 F HN 0.469 nan 8.300 nan 0.000 0.452 9 D N 4.080 124.794 120.400 0.524 0.000 2.317 9 D HA 0.326 4.965 4.640 -0.002 0.000 0.234 9 D C -0.036 176.407 176.300 0.239 0.000 1.112 9 D CA -0.014 54.183 54.000 0.330 0.000 0.840 9 D CB 1.765 42.731 40.800 0.278 0.000 1.078 9 D HN 0.101 nan 8.370 nan 0.000 0.486 10 I N 1.529 122.220 120.570 0.200 0.000 2.437 10 I HA 0.577 4.747 4.170 -0.002 0.000 0.298 10 I C 0.445 176.618 176.117 0.093 0.000 0.984 10 I CA -0.848 60.549 61.300 0.161 0.000 1.214 10 I CB 1.228 39.317 38.000 0.148 0.000 1.365 10 I HN 0.280 nan 8.210 nan 0.000 0.469 11 A N 5.553 128.411 122.820 0.063 0.000 2.515 11 A HA 0.808 5.127 4.320 -0.002 0.000 0.296 11 A C -1.295 176.262 177.584 -0.045 0.000 1.094 11 A CA -0.510 51.536 52.037 0.015 0.000 0.718 11 A CB 1.911 20.922 19.000 0.020 0.000 1.307 11 A HN 0.352 nan 8.150 nan 0.000 0.408 12 V N 2.296 122.146 119.914 -0.108 0.000 2.349 12 V HA 0.353 4.472 4.120 -0.002 0.000 0.284 12 V C -0.709 175.285 176.094 -0.165 0.000 1.014 12 V CA -0.367 61.782 62.300 -0.252 0.000 0.826 12 V CB 0.883 32.439 31.823 -0.445 0.000 1.009 12 V HN 0.971 nan 8.190 nan 0.000 0.431 13 D N 4.558 124.882 120.400 -0.127 0.000 2.701 13 D HA -0.212 4.427 4.640 -0.002 0.000 0.235 13 D C 1.418 177.694 176.300 -0.040 0.000 1.155 13 D CA 1.841 55.801 54.000 -0.066 0.000 0.649 13 D CB -1.025 39.738 40.800 -0.061 0.000 1.050 13 D HN 1.347 nan 8.370 nan 0.000 0.425 14 G N -0.342 108.439 108.800 -0.030 0.000 2.234 14 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.260 14 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.260 14 G C 0.196 175.092 174.900 -0.006 0.000 0.987 14 G CA 0.538 45.632 45.100 -0.010 0.000 0.625 14 G HN 0.582 nan 8.290 nan 0.000 0.532 15 E N 2.565 122.753 120.200 -0.019 0.000 2.257 15 E HA 0.502 4.851 4.350 -0.002 0.000 0.278 15 E C -2.087 174.513 176.600 -0.000 0.000 1.049 15 E CA -1.988 54.407 56.400 -0.008 0.000 0.876 15 E CB 0.640 30.335 29.700 -0.008 0.000 1.035 15 E HN 0.234 nan 8.360 nan 0.000 0.419 16 P HA -0.046 nan 4.420 nan 0.000 0.267 16 P C -0.350 176.968 177.300 0.029 0.000 1.205 16 P CA -0.037 63.078 63.100 0.027 0.000 0.765 16 P CB 0.838 32.556 31.700 0.029 0.000 0.828 17 L N 3.463 124.709 121.223 0.037 0.000 2.265 17 L HA 0.557 4.896 4.340 -0.002 0.000 0.195 17 L C 0.919 177.817 176.870 0.046 0.000 1.083 17 L CA 1.918 56.784 54.840 0.045 0.000 0.798 17 L CB -0.584 41.503 42.059 0.047 0.000 0.989 17 L HN 0.628 nan 8.230 nan 0.000 0.472 18 G N -0.947 107.886 108.800 0.056 0.000 2.317 18 G HA2 0.235 4.194 3.960 -0.002 0.000 0.293 18 G HA3 0.235 4.194 3.960 -0.002 0.000 0.293 18 G C -1.612 173.334 174.900 0.076 0.000 1.287 18 G CA -0.687 44.442 45.100 0.048 0.000 0.850 18 G HN 0.217 nan 8.290 nan 0.000 0.515 19 R N -0.447 120.086 120.500 0.055 0.000 2.407 19 R HA 0.690 5.030 4.340 -0.002 0.000 0.303 19 R C -0.986 175.326 176.300 0.020 0.000 0.981 19 R CA -0.484 55.666 56.100 0.084 0.000 0.905 19 R CB 1.651 31.973 30.300 0.036 0.000 1.099 19 R HN 0.389 nan 8.270 nan 0.000 0.459 20 V N 3.824 123.753 119.914 0.026 0.000 2.448 20 V HA 0.379 4.498 4.120 -0.002 0.000 0.295 20 V C -0.311 175.556 176.094 -0.378 0.000 1.025 20 V CA -0.672 61.492 62.300 -0.226 0.000 0.859 20 V CB 1.506 33.167 31.823 -0.270 0.000 0.988 20 V HN 0.968 nan 8.190 nan 0.000 0.431 21 S N 4.191 119.616 115.700 -0.459 0.000 2.568 21 S HA 0.887 5.356 4.470 -0.002 0.000 0.302 21 S C -1.111 173.109 174.600 -0.634 0.000 1.082 21 S CA -0.597 57.373 58.200 -0.384 0.000 1.009 21 S CB 1.660 64.800 63.200 -0.100 0.000 1.069 21 S HN 0.334 nan 8.310 nan 0.000 0.500 22 F N 0.249 120.115 119.950 -0.140 0.000 2.551 22 F HA 0.519 5.045 4.527 -0.002 0.000 0.316 22 F C 0.264 175.932 175.800 -0.218 0.000 1.089 22 F CA -0.842 57.017 58.000 -0.236 0.000 0.915 22 F CB 1.833 40.622 39.000 -0.351 0.000 1.186 22 F HN 0.745 nan 8.300 nan 0.000 0.456 23 E N 3.302 123.425 120.200 -0.128 0.000 2.227 23 E HA 0.474 4.823 4.350 -0.002 0.000 0.282 23 E C -1.457 174.834 176.600 -0.514 0.000 1.015 23 E CA -0.465 55.791 56.400 -0.240 0.000 0.823 23 E CB 0.842 30.404 29.700 -0.230 0.000 1.081 23 E HN 0.597 nan 8.360 nan 0.000 0.396 24 L N 5.132 126.151 121.223 -0.340 0.000 2.272 24 L HA 0.316 4.655 4.340 -0.002 0.000 0.289 24 L C -0.500 176.255 176.870 -0.191 0.000 1.032 24 L CA -0.906 53.743 54.840 -0.319 0.000 0.810 24 L CB 0.639 42.672 42.059 -0.043 0.000 1.205 24 L HN 0.639 nan 8.230 nan 0.000 0.422 25 F N 2.333 122.295 119.950 0.019 0.000 2.662 25 F HA 0.147 4.673 4.527 -0.002 0.000 0.365 25 F C 1.570 177.397 175.800 0.044 0.000 1.222 25 F CA -0.346 57.665 58.000 0.019 0.000 1.315 25 F CB -0.597 38.399 39.000 -0.007 0.000 1.711 25 F HN 0.614 nan 8.300 nan 0.000 0.651 26 A N 0.700 123.630 122.820 0.184 0.000 2.019 26 A HA -0.228 4.091 4.320 -0.002 0.000 0.219 26 A C 2.161 179.810 177.584 0.109 0.000 1.164 26 A CA 1.766 53.879 52.037 0.126 0.000 0.644 26 A CB -0.508 18.545 19.000 0.088 0.000 0.805 26 A HN 0.550 nan 8.150 nan 0.000 0.449 27 D N -0.341 120.131 120.400 0.119 0.000 2.264 27 D HA -0.139 4.500 4.640 -0.002 0.000 0.208 27 D C 1.475 177.809 176.300 0.057 0.000 0.966 27 D CA 1.552 55.597 54.000 0.075 0.000 0.864 27 D CB -0.218 40.621 40.800 0.064 0.000 0.933 27 D HN 0.533 nan 8.370 nan 0.000 0.499 28 K N -0.595 119.852 120.400 0.078 0.000 2.387 28 K HA 0.182 4.501 4.320 -0.002 0.000 0.197 28 K C 0.132 176.768 176.600 0.060 0.000 1.127 28 K CA 0.367 56.680 56.287 0.044 0.000 0.950 28 K CB 1.841 34.340 32.500 -0.002 0.000 1.017 28 K HN 0.042 nan 8.250 nan 0.000 0.519 29 V N 0.684 120.662 119.914 0.106 0.000 2.464 29 V HA 0.197 4.316 4.120 -0.002 0.000 0.255 29 V C -2.368 173.786 176.094 0.100 0.000 0.946 29 V CA -1.307 61.053 62.300 0.099 0.000 0.988 29 V CB 0.691 32.602 31.823 0.146 0.000 1.210 29 V HN -0.066 nan 8.190 nan 0.000 0.523 30 P HA -0.164 nan 4.420 nan 0.000 0.217 30 P C 1.478 178.812 177.300 0.057 0.000 1.150 30 P CA 1.421 64.558 63.100 0.061 0.000 0.832 30 P CB 0.671 32.393 31.700 0.037 0.000 0.787 31 K N -0.504 119.917 120.400 0.036 0.000 2.103 31 K HA -0.041 4.278 4.320 -0.002 0.000 0.204 31 K C 1.880 178.535 176.600 0.092 0.000 1.052 31 K CA 1.467 57.761 56.287 0.012 0.000 0.945 31 K CB -0.316 32.103 32.500 -0.134 0.000 0.722 31 K HN -0.005 nan 8.250 nan 0.000 0.443 32 T N 0.620 115.250 114.554 0.125 0.000 2.812 32 T HA -0.019 4.330 4.350 -0.002 0.000 0.264 32 T C 1.889 176.540 174.700 -0.081 0.000 1.042 32 T CA 1.026 63.181 62.100 0.093 0.000 1.140 32 T CB -0.229 68.666 68.868 0.046 0.000 0.870 32 T HN 0.354 nan 8.240 nan 0.000 0.445 33 A N 1.811 124.661 122.820 0.051 0.000 1.883 33 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 33 A C 2.236 179.876 177.584 0.093 0.000 1.186 33 A CA 2.111 54.221 52.037 0.121 0.000 0.624 33 A CB -0.662 18.423 19.000 0.143 0.000 0.822 33 A HN 0.464 nan 8.150 nan 0.000 0.444 34 E N 0.464 120.703 120.200 0.064 0.000 2.106 34 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 34 E C 1.786 178.361 176.600 -0.042 0.000 0.984 34 E CA 1.639 58.057 56.400 0.030 0.000 0.806 34 E CB -0.474 29.259 29.700 0.055 0.000 0.750 34 E HN 0.638 nan 8.360 nan 0.000 0.458 35 N N -0.733 117.920 118.700 -0.079 0.000 2.043 35 N HA -0.198 4.541 4.740 -0.002 0.000 0.193 35 N C 1.653 177.119 175.510 -0.074 0.000 1.037 35 N CA 1.686 54.604 53.050 -0.220 0.000 0.851 35 N CB -0.574 37.764 38.487 -0.249 0.000 1.027 35 N HN 0.265 nan 8.380 nan 0.000 0.422 36 F N 1.299 121.175 119.950 -0.124 0.000 2.134 36 F HA -0.065 4.461 4.527 -0.002 0.000 0.299 36 F C 2.617 178.425 175.800 0.013 0.000 1.097 36 F CA 1.335 59.340 58.000 0.008 0.000 1.264 36 F CB -0.276 38.750 39.000 0.043 0.000 1.001 36 F HN 0.030 nan 8.300 nan 0.000 0.479 37 R N 0.362 120.963 120.500 0.169 0.000 2.080 37 R HA -0.195 4.144 4.340 -0.002 0.000 0.236 37 R C 2.313 178.559 176.300 -0.091 0.000 1.137 37 R CA 1.557 57.690 56.100 0.054 0.000 0.943 37 R CB -0.744 29.589 30.300 0.056 0.000 0.846 37 R HN 0.372 nan 8.270 nan 0.000 0.431 38 A N 0.887 123.619 122.820 -0.147 0.000 1.930 38 A HA -0.078 4.241 4.320 -0.002 0.000 0.217 38 A C 2.216 179.601 177.584 -0.332 0.000 1.175 38 A CA 0.986 52.883 52.037 -0.233 0.000 0.627 38 A CB -0.393 18.449 19.000 -0.264 0.000 0.815 38 A HN 0.348 nan 8.150 nan 0.000 0.443 39 L N -0.454 120.533 121.223 -0.395 0.000 2.201 39 L HA -0.097 4.242 4.340 -0.002 0.000 0.212 39 L C 2.542 179.077 176.870 -0.557 0.000 1.105 39 L CA 1.151 55.627 54.840 -0.608 0.000 0.775 39 L CB -0.205 41.283 42.059 -0.950 0.000 0.913 39 L HN 0.292 nan 8.230 nan 0.000 0.440 40 S N -1.057 114.444 115.700 -0.331 0.000 2.436 40 S HA -0.109 4.360 4.470 -0.002 0.000 0.228 40 S C 2.041 176.523 174.600 -0.197 0.000 1.014 40 S CA 1.451 59.560 58.200 -0.152 0.000 0.950 40 S CB -0.129 63.005 63.200 -0.110 0.000 0.784 40 S HN 0.619 nan 8.310 nan 0.000 0.504 41 T N -1.469 112.961 114.554 -0.205 0.000 3.043 41 T HA 0.302 4.651 4.350 -0.002 0.000 0.263 41 T C 1.660 176.237 174.700 -0.205 0.000 1.094 41 T CA 1.038 63.032 62.100 -0.177 0.000 1.127 41 T CB -0.245 68.540 68.868 -0.139 0.000 0.905 41 T HN 0.516 nan 8.240 nan 0.000 0.490 42 G N 2.242 110.870 108.800 -0.286 0.000 2.159 42 G HA2 -0.348 3.612 3.960 -0.002 0.000 0.256 42 G HA3 -0.348 3.612 3.960 -0.002 0.000 0.256 42 G C 0.698 175.388 174.900 -0.351 0.000 0.977 42 G CA 0.649 45.550 45.100 -0.332 0.000 0.652 42 G HN 0.793 nan 8.290 nan 0.000 0.531 43 E N -0.064 119.946 120.200 -0.317 0.000 2.333 43 E HA -0.086 4.263 4.350 -0.002 0.000 0.198 43 E C 1.691 178.083 176.600 -0.346 0.000 1.007 43 E CA 1.020 57.255 56.400 -0.275 0.000 0.845 43 E CB -0.120 29.457 29.700 -0.204 0.000 0.766 43 E HN 0.333 nan 8.360 nan 0.000 0.507 44 K N 0.059 120.133 120.400 -0.544 0.000 2.444 44 K HA 0.101 4.420 4.320 -0.002 0.000 0.193 44 K C 1.161 177.308 176.600 -0.755 0.000 1.024 44 K CA 0.706 56.584 56.287 -0.683 0.000 1.077 44 K CB 0.776 32.753 32.500 -0.873 0.000 0.833 44 K HN 0.385 nan 8.250 nan 0.000 0.517 45 G N 1.597 110.033 108.800 -0.608 0.000 2.141 45 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.231 45 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.231 45 G C -0.073 174.662 174.900 -0.276 0.000 0.984 45 G CA 0.259 45.151 45.100 -0.348 0.000 0.660 45 G HN 0.313 nan 8.290 nan 0.000 0.525 46 F N -2.939 116.830 119.950 -0.301 0.000 2.741 46 F HA 0.854 5.380 4.527 -0.002 0.000 0.313 46 F C 0.468 175.827 175.800 -0.735 0.000 1.153 46 F CA -0.721 56.972 58.000 -0.511 0.000 0.931 46 F CB 0.803 39.508 39.000 -0.493 0.000 1.335 46 F HN 1.296 nan 8.300 nan 0.000 0.460 47 G N -0.170 108.084 108.800 -0.909 0.000 2.356 47 G HA2 0.139 4.098 3.960 -0.002 0.000 0.266 47 G HA3 0.139 4.098 3.960 -0.002 0.000 0.266 47 G C -1.354 173.182 174.900 -0.607 0.000 1.312 47 G CA -0.456 44.128 45.100 -0.861 0.000 0.922 47 G HN 0.674 nan 8.290 nan 0.000 0.480 48 Y N 0.856 120.994 120.300 -0.271 0.000 2.544 48 Y HA 0.287 4.836 4.550 -0.001 0.000 0.286 48 Y C 1.867 177.626 175.900 -0.235 0.000 1.141 48 Y CA 0.564 58.535 58.100 -0.215 0.000 1.299 48 Y CB 0.079 38.335 38.460 -0.341 0.000 1.030 48 Y HN 0.362 nan 8.280 nan 0.000 0.543 49 K N 0.444 120.786 120.400 -0.097 0.000 2.416 49 K HA 0.252 4.571 4.320 -0.002 0.000 0.283 49 K C 1.153 177.723 176.600 -0.051 0.000 1.037 49 K CA 0.983 57.219 56.287 -0.085 0.000 0.995 49 K CB -0.104 32.342 32.500 -0.089 0.000 0.938 49 K HN 0.489 nan 8.250 nan 0.000 0.475 50 G N 2.105 110.888 108.800 -0.030 0.000 2.199 50 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.254 50 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.254 50 G C 0.216 175.126 174.900 0.017 0.000 0.982 50 G CA 0.403 45.502 45.100 -0.002 0.000 0.632 50 G HN 0.699 nan 8.290 nan 0.000 0.529 51 S N -1.007 114.704 115.700 0.019 0.000 2.600 51 S HA 0.549 5.019 4.470 -0.002 0.000 0.265 51 S C 0.803 175.407 174.600 0.005 0.000 1.325 51 S CA 0.452 58.678 58.200 0.044 0.000 1.002 51 S CB 0.568 63.833 63.200 0.108 0.000 0.921 51 S HN 0.737 nan 8.310 nan 0.000 0.554 52 C N 1.825 121.134 119.300 0.016 0.000 2.505 52 C HA 0.591 5.050 4.460 -0.002 0.000 0.358 52 C C -0.664 174.317 174.990 -0.014 0.000 1.226 52 C CA -0.739 58.313 59.018 0.058 0.000 1.900 52 C CB 0.547 28.347 27.740 0.100 0.000 2.306 52 C HN 0.842 nan 8.230 nan 0.000 0.512 53 F N 2.943 122.942 119.950 0.082 0.000 2.368 53 F HA 0.237 4.763 4.527 -0.001 0.000 0.362 53 F C 1.853 177.672 175.800 0.030 0.000 1.137 53 F CA 0.045 58.067 58.000 0.036 0.000 1.161 53 F CB 0.264 39.289 39.000 0.042 0.000 1.265 53 F HN 0.712 nan 8.300 nan 0.000 0.530 54 H N 1.990 121.090 119.070 0.050 0.000 2.563 54 H HA 0.213 4.769 4.556 -0.001 0.000 0.264 54 H C 0.326 175.684 175.328 0.050 0.000 0.957 54 H CA 0.019 56.092 56.048 0.041 0.000 1.173 54 H CB 0.364 30.124 29.762 -0.002 0.000 1.420 54 H HN 0.462 nan 8.280 nan 0.000 0.551 55 R N 0.918 121.202 120.500 -0.360 0.000 2.500 55 R HA 0.488 4.827 4.340 -0.002 0.000 0.299 55 R C -1.755 174.476 176.300 -0.115 0.000 1.038 55 R CA -0.431 55.533 56.100 -0.226 0.000 0.903 55 R CB 1.127 31.232 30.300 -0.324 0.000 1.177 55 R HN 0.104 nan 8.270 nan 0.000 0.455 56 I N 6.678 127.235 120.570 -0.022 0.000 2.439 56 I HA 0.358 4.527 4.170 -0.002 0.000 0.283 56 I C -0.507 175.621 176.117 0.019 0.000 1.023 56 I CA -0.665 60.641 61.300 0.011 0.000 1.100 56 I CB 1.979 40.017 38.000 0.063 0.000 1.238 56 I HN 0.512 nan 8.210 nan 0.000 0.445 57 I N 8.207 128.782 120.570 0.009 0.000 2.359 57 I HA 0.333 4.502 4.170 -0.002 0.000 0.284 57 I C -2.341 173.843 176.117 0.113 0.000 1.018 57 I CA -1.996 59.353 61.300 0.081 0.000 1.173 57 I CB 1.439 39.541 38.000 0.170 0.000 1.326 57 I HN 0.170 nan 8.210 nan 0.000 0.462 58 P HA 0.070 nan 4.420 nan 0.000 0.265 58 P C 0.923 178.295 177.300 0.120 0.000 1.193 58 P CA 0.680 63.827 63.100 0.078 0.000 0.765 58 P CB 0.723 32.448 31.700 0.043 0.000 0.823 59 G N 1.439 110.311 108.800 0.121 0.000 2.179 59 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.260 59 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.260 59 G C 0.318 175.368 174.900 0.250 0.000 0.977 59 G CA 0.275 45.464 45.100 0.148 0.000 0.641 59 G HN 0.518 nan 8.290 nan 0.000 0.533 60 F N 0.578 120.578 119.950 0.083 0.000 2.102 60 F HA 0.719 5.245 4.527 -0.003 0.000 0.245 60 F C 0.591 176.443 175.800 0.087 0.000 1.049 60 F CA 1.283 59.346 58.000 0.105 0.000 1.227 60 F CB 0.148 39.215 39.000 0.111 0.000 1.527 60 F HN 0.427 nan 8.300 nan 0.000 0.624 61 M N -0.393 119.142 119.600 -0.108 0.000 2.732 61 M HA 0.503 4.982 4.480 -0.002 0.000 0.272 61 M C -1.959 174.286 176.300 -0.091 0.000 1.203 61 M CA -0.643 54.556 55.300 -0.168 0.000 0.841 61 M CB 2.410 34.746 32.600 -0.440 0.000 1.685 61 M HN -0.079 nan 8.290 nan 0.000 0.492 62 C N 1.457 120.783 119.300 0.043 0.000 2.319 62 C HA 0.734 5.193 4.460 -0.002 0.000 0.323 62 C C -0.585 174.556 174.990 0.250 0.000 1.277 62 C CA -0.323 58.764 59.018 0.115 0.000 1.517 62 C CB 1.165 28.933 27.740 0.047 0.000 2.206 62 C HN 0.869 nan 8.230 nan 0.000 0.486 63 Q N 1.966 121.818 119.800 0.087 0.000 2.312 63 Q HA 0.708 5.047 4.340 -0.002 0.000 0.263 63 Q C -0.125 175.636 176.000 -0.398 0.000 0.995 63 Q CA -0.092 55.609 55.803 -0.171 0.000 0.853 63 Q CB 1.841 30.400 28.738 -0.298 0.000 1.300 63 Q HN 0.970 nan 8.270 nan 0.000 0.448 64 G N -0.014 108.263 108.800 -0.871 0.000 2.782 64 G HA2 0.603 4.563 3.960 -0.002 0.000 0.304 64 G HA3 0.603 4.563 3.960 -0.002 0.000 0.304 64 G C 0.023 174.572 174.900 -0.585 0.000 1.315 64 G CA -0.260 44.353 45.100 -0.811 0.000 0.791 64 G HN 1.128 nan 8.290 nan 0.000 0.519 65 G N -0.919 107.794 108.800 -0.144 0.000 2.168 65 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.197 65 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.197 65 G C 0.107 175.164 174.900 0.262 0.000 0.997 65 G CA 0.132 45.428 45.100 0.328 0.000 0.658 65 G HN 0.708 nan 8.290 nan 0.000 0.513 66 N N 0.656 119.381 118.700 0.042 0.000 2.492 66 N HA 0.637 5.376 4.740 -0.002 0.000 0.260 66 N C -0.056 175.511 175.510 0.095 0.000 1.215 66 N CA 0.933 53.931 53.050 -0.086 0.000 0.923 66 N CB 0.454 38.802 38.487 -0.230 0.000 1.092 66 N HN 0.683 nan 8.380 nan 0.000 0.448 67 F N -2.860 117.114 119.950 0.039 0.000 2.713 67 F HA 0.448 4.974 4.527 -0.002 0.000 0.311 67 F C -0.080 175.759 175.800 0.064 0.000 1.141 67 F CA -1.389 56.634 58.000 0.037 0.000 0.939 67 F CB 0.364 39.392 39.000 0.046 0.000 1.325 67 F HN 0.250 nan 8.300 nan 0.000 0.453 68 T N -0.628 114.102 114.554 0.293 0.000 2.897 68 T HA 0.632 4.981 4.350 -0.002 0.000 0.294 68 T C -0.726 174.140 174.700 0.277 0.000 1.004 68 T CA 0.191 62.375 62.100 0.139 0.000 1.106 68 T CB 0.619 69.518 68.868 0.051 0.000 0.949 68 T HN 1.181 nan 8.240 nan 0.000 0.520 69 H N -1.461 117.628 119.070 0.032 0.000 2.942 69 H HA 0.434 4.989 4.556 -0.002 0.000 0.316 69 H C 1.049 176.392 175.328 0.025 0.000 1.323 69 H CA -0.981 55.079 56.048 0.021 0.000 1.144 69 H CB 0.489 30.206 29.762 -0.077 0.000 1.866 69 H HN 0.545 nan 8.280 nan 0.000 0.545 70 H N 0.193 119.295 119.070 0.052 0.000 2.390 70 H HA -0.128 4.428 4.556 -0.002 0.000 0.298 70 H C 0.081 175.352 175.328 -0.095 0.000 1.106 70 H CA 2.452 58.495 56.048 -0.008 0.000 1.297 70 H CB 0.216 30.004 29.762 0.043 0.000 1.375 70 H HN 0.723 nan 8.280 nan 0.000 0.509 71 N N -0.709 117.945 118.700 -0.077 0.000 2.220 71 N HA 0.194 4.933 4.740 -0.002 0.000 0.195 71 N C 0.250 175.546 175.510 -0.356 0.000 1.123 71 N CA 0.296 53.255 53.050 -0.153 0.000 0.874 71 N CB 1.739 40.282 38.487 0.094 0.000 0.995 71 N HN 0.344 nan 8.380 nan 0.000 0.498 72 G N -1.021 107.257 108.800 -0.870 0.000 2.428 72 G HA2 0.259 4.219 3.960 -0.002 0.000 0.305 72 G HA3 0.259 4.219 3.960 -0.002 0.000 0.305 72 G C -0.386 174.117 174.900 -0.661 0.000 1.260 72 G CA -0.010 44.712 45.100 -0.631 0.000 0.853 72 G HN 0.030 nan 8.290 nan 0.000 0.480 73 T N -3.360 111.026 114.554 -0.279 0.000 3.087 73 T HA 0.353 4.703 4.350 -0.002 0.000 0.283 73 T C 1.551 176.178 174.700 -0.121 0.000 0.956 73 T CA 1.358 63.359 62.100 -0.164 0.000 0.894 73 T CB 0.837 69.629 68.868 -0.126 0.000 1.160 73 T HN 1.378 nan 8.240 nan 0.000 0.532 74 G N 0.801 109.549 108.800 -0.086 0.000 3.233 74 G HA2 0.531 4.490 3.960 -0.002 0.000 0.227 74 G HA3 0.531 4.490 3.960 -0.002 0.000 0.227 74 G C 0.923 175.672 174.900 -0.252 0.000 1.175 74 G CA 0.012 45.031 45.100 -0.134 0.000 0.781 74 G HN 1.070 nan 8.290 nan 0.000 0.542 75 G N 0.216 108.722 108.800 -0.490 0.000 2.829 75 G HA2 0.065 4.024 3.960 -0.002 0.000 0.628 75 G HA3 0.065 4.024 3.960 -0.002 0.000 0.628 75 G C -0.304 174.054 174.900 -0.904 0.000 1.412 75 G CA -0.059 44.263 45.100 -1.297 0.000 0.864 75 G HN 1.129 nan 8.290 nan 0.000 0.544 76 K N -1.800 118.075 120.400 -0.875 0.000 2.533 76 K HA 0.810 5.129 4.320 -0.002 0.000 0.284 76 K C 0.275 176.807 176.600 -0.113 0.000 1.025 76 K CA -0.271 55.726 56.287 -0.484 0.000 0.900 76 K CB 1.235 33.272 32.500 -0.770 0.000 1.519 76 K HN 1.594 nan 8.250 nan 0.000 0.432 77 S N -0.199 115.495 115.700 -0.010 0.000 2.686 77 S HA 0.247 4.716 4.470 -0.002 0.000 0.270 77 S C 1.402 175.981 174.600 -0.034 0.000 1.194 77 S CA -0.553 57.678 58.200 0.052 0.000 0.990 77 S CB 0.130 63.462 63.200 0.221 0.000 1.029 77 S HN 0.803 nan 8.310 nan 0.000 0.560 78 I N -2.306 118.079 120.570 -0.308 0.000 3.291 78 I HA 0.190 4.359 4.170 -0.002 0.000 0.279 78 I C 0.003 175.855 176.117 -0.443 0.000 1.294 78 I CA 0.408 61.485 61.300 -0.372 0.000 1.428 78 I CB -0.448 37.198 38.000 -0.589 0.000 1.070 78 I HN 0.540 nan 8.210 nan 0.000 0.478 79 Y N 2.490 122.736 120.300 -0.091 0.000 2.720 79 Y HA 0.663 5.212 4.550 -0.002 0.000 0.277 79 Y C 1.200 177.094 175.900 -0.010 0.000 1.144 79 Y CA -0.369 57.682 58.100 -0.081 0.000 1.221 79 Y CB -0.245 38.107 38.460 -0.179 0.000 1.163 79 Y HN 0.356 nan 8.280 nan 0.000 0.537 80 G N 0.032 108.883 108.800 0.086 0.000 2.627 80 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.214 80 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.214 80 G C 0.646 175.562 174.900 0.026 0.000 1.331 80 G CA -0.224 44.906 45.100 0.049 0.000 0.891 80 G HN 0.101 nan 8.290 nan 0.000 0.539 81 E N 0.741 120.946 120.200 0.008 0.000 2.058 81 E HA -0.083 4.267 4.350 -0.002 0.000 0.194 81 E C 1.412 178.027 176.600 0.025 0.000 0.997 81 E CA 2.137 58.514 56.400 -0.038 0.000 0.801 81 E CB -0.148 29.553 29.700 0.003 0.000 0.746 81 E HN 0.841 nan 8.360 nan 0.000 0.450 82 K N -0.651 119.813 120.400 0.107 0.000 2.509 82 K HA 0.524 4.843 4.320 -0.002 0.000 0.266 82 K C -0.761 176.014 176.600 0.292 0.000 0.987 82 K CA -0.864 55.518 56.287 0.159 0.000 0.868 82 K CB 1.969 34.507 32.500 0.063 0.000 1.421 82 K HN -0.030 nan 8.250 nan 0.000 0.444 83 F N -1.381 118.606 119.950 0.062 0.000 2.664 83 F HA 0.542 5.069 4.527 -0.002 0.000 0.317 83 F C -0.992 174.813 175.800 0.009 0.000 1.108 83 F CA -1.330 56.694 58.000 0.039 0.000 0.957 83 F CB 1.145 40.184 39.000 0.066 0.000 1.365 83 F HN 0.449 nan 8.300 nan 0.000 0.475 84 E N 0.700 120.899 120.200 -0.001 0.000 2.404 84 E HA 0.103 4.452 4.350 -0.002 0.000 0.261 84 E C -1.091 175.374 176.600 -0.224 0.000 1.074 84 E CA -0.196 56.151 56.400 -0.087 0.000 0.917 84 E CB 0.177 29.867 29.700 -0.016 0.000 0.965 84 E HN 0.341 nan 8.360 nan 0.000 0.433 85 D N 2.567 122.847 120.400 -0.199 0.000 2.368 85 D HA -0.076 4.564 4.640 -0.002 0.000 0.268 85 D C 0.774 176.902 176.300 -0.286 0.000 1.298 85 D CA 0.395 54.229 54.000 -0.276 0.000 0.938 85 D CB 0.682 41.345 40.800 -0.229 0.000 1.101 85 D HN 0.565 nan 8.370 nan 0.000 0.509 86 E N 2.772 122.823 120.200 -0.249 0.000 2.047 86 E HA -0.201 4.148 4.350 -0.002 0.000 0.191 86 E C 0.136 176.613 176.600 -0.205 0.000 0.987 86 E CA 0.948 57.262 56.400 -0.143 0.000 0.799 86 E CB 0.337 30.008 29.700 -0.048 0.000 0.752 86 E HN 0.635 nan 8.360 nan 0.000 0.449 87 N N -2.779 115.709 118.700 -0.352 0.000 3.185 87 N HA 0.110 4.849 4.740 -0.002 0.000 0.238 87 N C -1.495 173.684 175.510 -0.552 0.000 1.451 87 N CA -0.681 52.172 53.050 -0.328 0.000 0.888 87 N CB 0.048 38.472 38.487 -0.105 0.000 1.413 87 N HN -0.059 nan 8.380 nan 0.000 0.511 88 F N 0.118 120.090 119.950 0.037 0.000 2.879 88 F HA 0.536 5.062 4.527 -0.002 0.000 0.354 88 F C 0.947 176.763 175.800 0.026 0.000 1.291 88 F CA -0.678 57.348 58.000 0.043 0.000 1.238 88 F CB -0.182 38.851 39.000 0.054 0.000 1.005 88 F HN 0.442 nan 8.300 nan 0.000 0.508 89 I N -0.311 120.321 120.570 0.102 0.000 2.252 89 I HA -0.158 4.011 4.170 -0.002 0.000 0.245 89 I C 0.891 177.028 176.117 0.034 0.000 1.102 89 I CA 1.045 62.379 61.300 0.057 0.000 1.385 89 I CB -0.015 37.992 38.000 0.012 0.000 1.064 89 I HN 0.015 nan 8.210 nan 0.000 0.414 90 L N 1.668 122.903 121.223 0.019 0.000 2.350 90 L HA 0.286 4.625 4.340 -0.002 0.000 0.275 90 L C -0.109 176.750 176.870 -0.019 0.000 1.099 90 L CA -0.529 54.293 54.840 -0.030 0.000 0.808 90 L CB 0.660 42.684 42.059 -0.058 0.000 1.149 90 L HN -0.010 nan 8.230 nan 0.000 0.442 91 K N 0.641 121.017 120.400 -0.040 0.000 2.238 91 K HA 0.372 4.691 4.320 -0.002 0.000 0.239 91 K C -0.710 175.843 176.600 -0.078 0.000 0.987 91 K CA -0.890 55.393 56.287 -0.008 0.000 0.857 91 K CB 1.015 33.543 32.500 0.047 0.000 1.154 91 K HN 0.383 nan 8.250 nan 0.000 0.439 92 H N 0.729 119.811 119.070 0.021 0.000 2.923 92 H HA 0.065 4.621 4.556 -0.002 0.000 0.251 92 H C 0.835 176.158 175.328 -0.010 0.000 1.741 92 H CA 0.055 56.102 56.048 -0.002 0.000 1.387 92 H CB -0.288 29.456 29.762 -0.030 0.000 1.740 92 H HN 0.604 nan 8.280 nan 0.000 0.544 93 T N -1.350 113.244 114.554 0.067 0.000 3.067 93 T HA 0.281 4.631 4.350 -0.002 0.000 0.261 93 T C 1.159 175.889 174.700 0.051 0.000 1.110 93 T CA 0.367 62.496 62.100 0.049 0.000 1.113 93 T CB 0.477 69.358 68.868 0.021 0.000 0.917 93 T HN 0.585 nan 8.240 nan 0.000 0.499 94 G N 0.914 109.749 108.800 0.058 0.000 2.320 94 G HA2 0.469 4.428 3.960 -0.002 0.000 0.296 94 G HA3 0.469 4.428 3.960 -0.002 0.000 0.296 94 G C -3.373 171.564 174.900 0.062 0.000 1.306 94 G CA -1.209 43.925 45.100 0.057 0.000 0.836 94 G HN -0.033 nan 8.290 nan 0.000 0.517 95 P HA 0.341 nan 4.420 nan 0.000 0.264 95 P C 1.029 178.353 177.300 0.040 0.000 1.183 95 P CA 2.084 65.218 63.100 0.056 0.000 0.763 95 P CB 0.919 32.647 31.700 0.046 0.000 0.807 96 G N 2.543 111.368 108.800 0.041 0.000 2.213 96 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.236 96 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.236 96 G C 0.223 175.124 174.900 0.002 0.000 0.991 96 G CA -0.554 44.559 45.100 0.022 0.000 0.629 96 G HN 0.467 nan 8.290 nan 0.000 0.517 97 I N 1.403 121.970 120.570 -0.004 0.000 2.752 97 I HA 0.248 4.418 4.170 -0.002 0.000 0.289 97 I C 0.557 176.560 176.117 -0.191 0.000 1.197 97 I CA -0.126 61.126 61.300 -0.080 0.000 1.432 97 I CB 0.849 38.817 38.000 -0.053 0.000 1.359 97 I HN 0.228 nan 8.210 nan 0.000 0.571 98 L N 7.098 128.083 121.223 -0.397 0.000 2.296 98 L HA 0.522 4.861 4.340 -0.002 0.000 0.286 98 L C -0.150 176.192 176.870 -0.881 0.000 1.023 98 L CA 0.425 54.864 54.840 -0.668 0.000 0.812 98 L CB 1.501 42.952 42.059 -1.014 0.000 1.223 98 L HN 0.654 nan 8.230 nan 0.000 0.421 99 S N 4.760 120.023 115.700 -0.729 0.000 2.579 99 S HA 0.694 5.163 4.470 -0.002 0.000 0.272 99 S C -1.010 173.542 174.600 -0.081 0.000 1.141 99 S CA -0.843 57.098 58.200 -0.432 0.000 0.843 99 S CB 1.149 63.957 63.200 -0.653 0.000 1.122 99 S HN 0.538 nan 8.310 nan 0.000 0.468 100 M N 3.189 122.999 119.600 0.349 0.000 2.146 100 M HA 0.422 4.901 4.480 -0.002 0.000 0.357 100 M C 0.577 177.270 176.300 0.655 0.000 1.261 100 M CA -0.368 55.203 55.300 0.452 0.000 1.106 100 M CB 0.306 33.078 32.600 0.287 0.000 1.612 100 M HN 0.807 nan 8.290 nan 0.000 0.470 101 A N 4.719 127.914 122.820 0.625 0.000 2.366 101 A HA 0.550 4.869 4.320 -0.002 0.000 0.249 101 A C 0.249 178.071 177.584 0.396 0.000 1.084 101 A CA -0.201 52.178 52.037 0.570 0.000 0.794 101 A CB 0.124 19.334 19.000 0.349 0.000 1.034 101 A HN 0.983 nan 8.150 nan 0.000 0.491 102 N N -2.128 116.776 118.700 0.340 0.000 3.277 102 N HA 0.575 5.314 4.740 -0.002 0.000 0.278 102 N C -0.787 174.798 175.510 0.125 0.000 1.544 102 N CA -0.077 53.068 53.050 0.157 0.000 0.869 102 N CB 1.092 39.610 38.487 0.053 0.000 1.584 102 N HN 0.769 nan 8.380 nan 0.000 0.564 103 A N -0.998 121.860 122.820 0.064 0.000 2.749 103 A HA 0.811 5.130 4.320 -0.002 0.000 0.299 103 A C 0.609 178.210 177.584 0.029 0.000 1.105 103 A CA 0.240 52.309 52.037 0.054 0.000 0.987 103 A CB -1.194 17.834 19.000 0.046 0.000 1.180 103 A HN 1.654 nan 8.150 nan 0.000 0.528 104 G N -0.328 108.477 108.800 0.008 0.000 2.354 104 G HA2 0.218 4.177 3.960 -0.002 0.000 0.582 104 G HA3 0.218 4.177 3.960 -0.002 0.000 0.582 104 G C -3.506 171.387 174.900 -0.012 0.000 1.316 104 G CA -0.874 44.223 45.100 -0.004 0.000 0.995 104 G HN 0.042 nan 8.290 nan 0.000 0.573 105 P HA 0.231 nan 4.420 nan 0.000 0.264 105 P C 0.361 177.665 177.300 0.007 0.000 1.183 105 P CA 0.763 63.876 63.100 0.022 0.000 0.763 105 P CB -0.090 31.629 31.700 0.032 0.000 0.807 106 N N -0.043 118.654 118.700 -0.005 0.000 2.738 106 N HA -0.155 4.584 4.740 -0.002 0.000 0.249 106 N C -0.378 175.098 175.510 -0.058 0.000 1.047 106 N CA 1.025 54.046 53.050 -0.047 0.000 0.707 106 N CB -1.802 36.677 38.487 -0.013 0.000 0.937 106 N HN 0.577 nan 8.380 nan 0.000 0.545 107 T N -4.336 110.172 114.554 -0.076 0.000 3.442 107 T HA 0.172 4.521 4.350 -0.002 0.000 0.295 107 T C -0.108 174.544 174.700 -0.080 0.000 1.007 107 T CA -0.701 61.369 62.100 -0.051 0.000 0.962 107 T CB 0.192 69.055 68.868 -0.009 0.000 1.187 107 T HN 0.110 nan 8.240 nan 0.000 0.490 108 N N 1.061 119.618 118.700 -0.238 0.000 2.530 108 N HA 0.469 5.208 4.740 -0.002 0.000 0.273 108 N C 0.695 176.164 175.510 -0.068 0.000 1.173 108 N CA 0.307 53.187 53.050 -0.283 0.000 0.967 108 N CB 1.764 39.731 38.487 -0.865 0.000 1.109 108 N HN 0.564 nan 8.380 nan 0.000 0.453 109 G N 0.151 109.009 108.800 0.096 0.000 2.844 109 G HA2 0.062 4.021 3.960 -0.002 0.000 0.204 109 G HA3 0.062 4.021 3.960 -0.002 0.000 0.204 109 G C 0.663 175.716 174.900 0.256 0.000 1.815 109 G CA 0.063 45.263 45.100 0.166 0.000 0.739 109 G HN 0.526 nan 8.290 nan 0.000 0.807 110 S N -0.847 114.967 115.700 0.190 0.000 2.524 110 S HA 0.255 4.724 4.470 -0.002 0.000 0.222 110 S C 0.802 175.733 174.600 0.552 0.000 1.040 110 S CA -0.096 58.320 58.200 0.360 0.000 0.915 110 S CB 0.080 63.452 63.200 0.286 0.000 0.831 110 S HN 0.406 nan 8.310 nan 0.000 0.492 111 Q N 1.246 121.253 119.800 0.344 0.000 2.364 111 Q HA 0.488 4.827 4.340 -0.002 0.000 0.267 111 Q C -0.732 175.523 176.000 0.425 0.000 0.999 111 Q CA 0.067 56.061 55.803 0.318 0.000 0.886 111 Q CB 0.436 29.284 28.738 0.183 0.000 1.243 111 Q HN 0.664 nan 8.270 nan 0.000 0.415 112 F N -0.274 119.868 119.950 0.320 0.000 2.685 112 F HA 0.775 5.301 4.527 -0.001 0.000 0.315 112 F C -1.448 174.557 175.800 0.343 0.000 1.126 112 F CA -1.674 56.528 58.000 0.335 0.000 0.950 112 F CB 1.114 40.342 39.000 0.381 0.000 1.360 112 F HN 0.425 nan 8.300 nan 0.000 0.469 113 F N -0.230 119.832 119.950 0.187 0.000 2.613 113 F HA 0.825 5.351 4.527 -0.002 0.000 0.310 113 F C -1.792 174.146 175.800 0.231 0.000 1.085 113 F CA -1.678 56.370 58.000 0.080 0.000 0.945 113 F CB 1.536 40.483 39.000 -0.089 0.000 1.298 113 F HN 0.475 nan 8.300 nan 0.000 0.455 114 I N 2.820 123.608 120.570 0.363 0.000 2.312 114 I HA 0.339 4.508 4.170 -0.002 0.000 0.290 114 I C -0.540 175.710 176.117 0.222 0.000 1.008 114 I CA -0.632 60.816 61.300 0.247 0.000 1.226 114 I CB 1.133 39.328 38.000 0.325 0.000 1.371 114 I HN 0.684 nan 8.210 nan 0.000 0.468 115 C N 3.626 123.033 119.300 0.177 0.000 2.539 115 C HA 0.259 4.718 4.460 -0.002 0.000 0.392 115 C C 1.730 176.802 174.990 0.137 0.000 1.269 115 C CA -0.329 58.809 59.018 0.200 0.000 2.250 115 C CB 0.570 28.434 27.740 0.207 0.000 2.584 115 C HN 0.865 nan 8.230 nan 0.000 0.589 116 T N -1.562 113.076 114.554 0.140 0.000 3.129 116 T HA 0.548 4.897 4.350 -0.002 0.000 0.267 116 T C 0.016 174.787 174.700 0.118 0.000 1.018 116 T CA 0.346 62.512 62.100 0.110 0.000 0.903 116 T CB 0.055 68.979 68.868 0.095 0.000 1.067 116 T HN 1.072 nan 8.240 nan 0.000 0.549 117 A N 0.917 123.821 122.820 0.141 0.000 2.599 117 A HA 0.677 4.996 4.320 -0.002 0.000 0.290 117 A C -1.056 176.594 177.584 0.110 0.000 1.101 117 A CA -1.196 50.918 52.037 0.128 0.000 0.674 117 A CB 1.049 20.144 19.000 0.158 0.000 1.277 117 A HN 0.286 nan 8.150 nan 0.000 0.419 118 K N 0.721 121.174 120.400 0.088 0.000 2.416 118 K HA 0.326 4.645 4.320 -0.002 0.000 0.283 118 K C -0.037 176.555 176.600 -0.014 0.000 1.037 118 K CA 1.055 57.379 56.287 0.061 0.000 0.995 118 K CB 0.165 32.707 32.500 0.070 0.000 0.938 118 K HN 0.799 nan 8.250 nan 0.000 0.475 119 T N 1.596 116.048 114.554 -0.171 0.000 3.630 119 T HA 0.077 4.426 4.350 -0.002 0.000 0.238 119 T C 0.743 174.992 174.700 -0.752 0.000 1.195 119 T CA -0.754 60.871 62.100 -0.791 0.000 1.433 119 T CB 0.496 68.847 68.868 -0.862 0.000 0.940 119 T HN 0.736 nan 8.240 nan 0.000 0.641 120 E N 1.423 121.489 120.200 -0.223 0.000 2.267 120 E HA -0.199 4.150 4.350 -0.002 0.000 0.197 120 E C 1.367 177.970 176.600 0.005 0.000 0.998 120 E CA 1.025 57.408 56.400 -0.027 0.000 0.830 120 E CB -0.760 28.996 29.700 0.094 0.000 0.751 120 E HN 0.969 nan 8.360 nan 0.000 0.491 121 W N 1.151 122.440 121.300 -0.019 0.000 2.611 121 W HA 0.125 4.784 4.660 -0.002 0.000 0.251 121 W C 1.436 177.941 176.519 -0.023 0.000 1.265 121 W CA 0.174 57.501 57.345 -0.030 0.000 1.295 121 W CB -0.523 28.902 29.460 -0.059 0.000 1.129 121 W HN -0.086 nan 8.180 nan 0.000 0.630 122 L N 0.905 121.850 121.223 -0.462 0.000 2.529 122 L HA 0.097 4.436 4.340 -0.002 0.000 0.223 122 L C 0.393 177.251 176.870 -0.020 0.000 1.113 122 L CA -0.081 54.560 54.840 -0.332 0.000 0.861 122 L CB -0.766 40.780 42.059 -0.856 0.000 1.012 122 L HN -0.225 nan 8.230 nan 0.000 0.461 123 D N 1.354 121.795 120.400 0.069 0.000 2.493 123 D HA 0.204 4.843 4.640 -0.002 0.000 0.240 123 D C 1.303 177.616 176.300 0.022 0.000 1.142 123 D CA 1.336 55.462 54.000 0.210 0.000 0.872 123 D CB 1.061 41.954 40.800 0.155 0.000 1.173 123 D HN 0.275 nan 8.370 nan 0.000 0.467 124 G N 2.205 110.949 108.800 -0.094 0.000 2.179 124 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.260 124 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.260 124 G C 1.021 175.257 174.900 -1.107 0.000 0.977 124 G CA 0.612 45.294 45.100 -0.696 0.000 0.641 124 G HN 0.536 nan 8.290 nan 0.000 0.533 125 K N -1.021 119.116 120.400 -0.439 0.000 2.424 125 K HA 0.232 4.551 4.320 -0.002 0.000 0.198 125 K C 0.218 176.776 176.600 -0.071 0.000 1.190 125 K CA 0.173 56.300 56.287 -0.267 0.000 0.935 125 K CB 0.650 33.092 32.500 -0.097 0.000 1.087 125 K HN 0.520 nan 8.250 nan 0.000 0.524 126 H N -0.068 119.253 119.070 0.419 0.000 2.529 126 H HA 0.270 4.825 4.556 -0.001 0.000 0.348 126 H C -1.091 174.601 175.328 0.606 0.000 1.079 126 H CA -0.693 55.687 56.048 0.554 0.000 1.198 126 H CB 1.932 32.057 29.762 0.604 0.000 1.521 126 H HN -0.240 nan 8.280 nan 0.000 0.514 127 V N 4.544 124.742 119.914 0.474 0.000 2.405 127 V HA 0.047 4.166 4.120 -0.002 0.000 0.264 127 V C 0.053 176.296 176.094 0.247 0.000 1.048 127 V CA -0.406 62.031 62.300 0.227 0.000 0.966 127 V CB 0.499 32.315 31.823 -0.012 0.000 1.015 127 V HN 0.515 nan 8.190 nan 0.000 0.477 128 V N 7.238 127.208 119.914 0.093 0.000 2.555 128 V HA 0.213 4.332 4.120 -0.002 0.000 0.286 128 V C 0.523 176.691 176.094 0.124 0.000 1.044 128 V CA 0.289 62.559 62.300 -0.050 0.000 1.026 128 V CB 0.476 32.148 31.823 -0.252 0.000 0.981 128 V HN 0.941 nan 8.190 nan 0.000 0.480 129 F N 1.601 121.522 119.950 -0.049 0.000 2.960 129 F HA 0.796 5.322 4.527 -0.001 0.000 0.345 129 F C 0.416 176.113 175.800 -0.170 0.000 1.147 129 F CA 0.064 58.059 58.000 -0.008 0.000 1.099 129 F CB 0.206 39.170 39.000 -0.060 0.000 1.219 129 F HN 0.626 nan 8.300 nan 0.000 0.525 130 G N 0.562 108.920 108.800 -0.738 0.000 2.488 130 G HA2 0.515 4.474 3.960 -0.002 0.000 0.301 130 G HA3 0.515 4.474 3.960 -0.002 0.000 0.301 130 G C -2.322 172.153 174.900 -0.707 0.000 1.339 130 G CA -0.989 43.420 45.100 -1.151 0.000 0.803 130 G HN 0.254 nan 8.290 nan 0.000 0.482 131 K N -0.612 119.430 120.400 -0.595 0.000 2.568 131 K HA 0.529 4.848 4.320 -0.002 0.000 0.273 131 K C -0.713 175.826 176.600 -0.101 0.000 0.951 131 K CA -0.730 55.434 56.287 -0.205 0.000 0.854 131 K CB 2.569 35.068 32.500 -0.001 0.000 1.424 131 K HN 0.442 nan 8.250 nan 0.000 0.427 132 V N 4.625 124.515 119.914 -0.040 0.000 2.509 132 V HA -0.076 4.043 4.120 -0.002 0.000 0.297 132 V C 1.397 177.405 176.094 -0.143 0.000 1.014 132 V CA 0.770 62.970 62.300 -0.167 0.000 1.127 132 V CB 0.874 32.599 31.823 -0.164 0.000 0.925 132 V HN 0.819 nan 8.190 nan 0.000 0.480 133 K N 4.282 124.569 120.400 -0.187 0.000 2.063 133 K HA 0.158 4.477 4.320 -0.002 0.000 0.204 133 K C 0.575 177.107 176.600 -0.113 0.000 1.039 133 K CA 0.650 56.867 56.287 -0.117 0.000 0.957 133 K CB 0.383 32.822 32.500 -0.102 0.000 0.764 133 K HN 0.798 nan 8.250 nan 0.000 0.447 134 E N -1.654 118.455 120.200 -0.153 0.000 2.343 134 E HA 0.342 4.691 4.350 -0.002 0.000 0.270 134 E C -0.809 175.697 176.600 -0.156 0.000 0.895 134 E CA -0.157 56.172 56.400 -0.119 0.000 0.767 134 E CB 2.014 31.660 29.700 -0.091 0.000 1.248 134 E HN 0.480 nan 8.360 nan 0.000 0.440 135 G N 1.500 110.235 108.800 -0.107 0.000 2.134 135 G HA2 -0.240 3.720 3.960 -0.002 0.000 0.209 135 G HA3 -0.240 3.720 3.960 -0.002 0.000 0.209 135 G C 0.673 175.520 174.900 -0.088 0.000 0.993 135 G CA 0.221 45.263 45.100 -0.096 0.000 0.669 135 G HN 0.412 nan 8.290 nan 0.000 0.519 136 M N 1.989 121.542 119.600 -0.078 0.000 2.267 136 M HA -0.020 4.459 4.480 -0.002 0.000 0.263 136 M C 2.414 178.697 176.300 -0.028 0.000 1.063 136 M CA 1.921 57.191 55.300 -0.050 0.000 1.090 136 M CB -0.764 31.815 32.600 -0.034 0.000 1.392 136 M HN 0.641 nan 8.290 nan 0.000 0.422 137 N N 0.117 118.802 118.700 -0.024 0.000 2.309 137 N HA -0.153 4.587 4.740 -0.002 0.000 0.182 137 N C 1.420 176.929 175.510 -0.002 0.000 1.018 137 N CA 1.281 54.325 53.050 -0.010 0.000 0.876 137 N CB -0.627 37.855 38.487 -0.007 0.000 0.972 137 N HN 0.302 nan 8.380 nan 0.000 0.434 138 I N 1.153 121.718 120.570 -0.009 0.000 2.252 138 I HA -0.112 4.058 4.170 -0.002 0.000 0.245 138 I C 2.415 178.530 176.117 -0.004 0.000 1.102 138 I CA 0.480 61.782 61.300 0.004 0.000 1.385 138 I CB -1.188 36.814 38.000 0.003 0.000 1.064 138 I HN -0.049 nan 8.210 nan 0.000 0.414 139 V N 1.142 121.041 119.914 -0.026 0.000 2.407 139 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 139 V C 2.462 178.550 176.094 -0.011 0.000 1.055 139 V CA 1.669 63.949 62.300 -0.034 0.000 1.049 139 V CB -0.796 31.014 31.823 -0.022 0.000 0.662 139 V HN 0.414 nan 8.190 nan 0.000 0.455 140 E N 0.430 120.630 120.200 0.000 0.000 2.077 140 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 140 E C 2.321 178.927 176.600 0.010 0.000 0.989 140 E CA 1.359 57.763 56.400 0.006 0.000 0.800 140 E CB -0.383 29.320 29.700 0.004 0.000 0.746 140 E HN 0.609 nan 8.360 nan 0.000 0.452 141 A N 0.785 123.621 122.820 0.027 0.000 1.969 141 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 141 A C 2.116 179.784 177.584 0.140 0.000 1.169 141 A CA 1.237 53.312 52.037 0.062 0.000 0.635 141 A CB -0.431 18.622 19.000 0.089 0.000 0.810 141 A HN 0.146 nan 8.150 nan 0.000 0.445 142 M N -0.684 118.989 119.600 0.122 0.000 2.149 142 M HA -0.193 4.286 4.480 -0.002 0.000 0.261 142 M C 1.931 178.322 176.300 0.152 0.000 1.064 142 M CA 1.634 57.034 55.300 0.166 0.000 1.102 142 M CB -0.458 32.121 32.600 -0.034 0.000 1.369 142 M HN 0.470 nan 8.290 nan 0.000 0.408 143 E N 0.174 120.405 120.200 0.052 0.000 2.130 143 E HA -0.208 4.141 4.350 -0.002 0.000 0.196 143 E C 1.955 178.542 176.600 -0.021 0.000 0.998 143 E CA 1.011 57.425 56.400 0.023 0.000 0.806 143 E CB -0.171 29.536 29.700 0.012 0.000 0.738 143 E HN 0.512 nan 8.360 nan 0.000 0.459 144 R N -0.265 120.164 120.500 -0.119 0.000 2.293 144 R HA -0.090 4.249 4.340 -0.002 0.000 0.219 144 R C 1.085 177.084 176.300 -0.502 0.000 1.091 144 R CA 0.706 56.609 56.100 -0.327 0.000 1.004 144 R CB -0.053 29.991 30.300 -0.426 0.000 0.865 144 R HN 0.180 nan 8.270 nan 0.000 0.469 145 F N -0.375 119.581 119.950 0.011 0.000 2.664 145 F HA 0.268 4.797 4.527 0.002 0.000 0.303 145 F C 1.591 177.405 175.800 0.022 0.000 1.092 145 F CA -0.391 57.620 58.000 0.018 0.000 1.305 145 F CB 0.302 39.315 39.000 0.022 0.000 1.054 145 F HN -0.064 nan 8.300 nan 0.000 0.565 146 G N -0.168 108.700 108.800 0.113 0.000 2.531 146 G HA2 0.560 4.519 3.960 -0.002 0.000 0.281 146 G HA3 0.560 4.519 3.960 -0.002 0.000 0.281 146 G C -0.515 174.418 174.900 0.055 0.000 1.382 146 G CA 0.055 45.207 45.100 0.086 0.000 1.045 146 G HN 0.211 nan 8.290 nan 0.000 0.533 147 S N -2.734 112.996 115.700 0.050 0.000 2.611 147 S HA 0.396 4.865 4.470 -0.002 0.000 0.268 147 S C 0.698 175.325 174.600 0.046 0.000 1.156 147 S CA -0.777 57.448 58.200 0.041 0.000 0.817 147 S CB 1.710 64.936 63.200 0.043 0.000 1.122 147 S HN 0.378 nan 8.310 nan 0.000 0.466 148 R N 1.304 121.828 120.500 0.039 0.000 2.096 148 R HA -0.072 4.267 4.340 -0.002 0.000 0.235 148 R C 1.894 178.223 176.300 0.048 0.000 1.127 148 R CA 2.077 58.202 56.100 0.042 0.000 0.968 148 R CB -1.498 28.817 30.300 0.025 0.000 0.861 148 R HN 0.863 nan 8.270 nan 0.000 0.440 149 N N -0.538 118.186 118.700 0.041 0.000 2.354 149 N HA -0.094 4.646 4.740 -0.002 0.000 0.179 149 N C 1.104 176.640 175.510 0.043 0.000 1.021 149 N CA 1.903 54.977 53.050 0.040 0.000 0.887 149 N CB 0.288 38.795 38.487 0.034 0.000 0.974 149 N HN 0.287 nan 8.380 nan 0.000 0.437 150 G N -0.247 108.579 108.800 0.043 0.000 2.278 150 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.210 150 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.210 150 G C -0.003 174.919 174.900 0.037 0.000 1.000 150 G CA 0.112 45.231 45.100 0.030 0.000 0.635 150 G HN 0.544 nan 8.290 nan 0.000 0.495 151 K N 2.274 122.703 120.400 0.049 0.000 2.436 151 K HA 0.399 4.718 4.320 -0.002 0.000 0.275 151 K C 0.880 177.526 176.600 0.077 0.000 0.999 151 K CA 0.753 57.077 56.287 0.063 0.000 0.980 151 K CB 0.183 32.718 32.500 0.057 0.000 0.919 151 K HN 0.418 nan 8.250 nan 0.000 0.484 152 T N 0.104 114.715 114.554 0.094 0.000 2.909 152 T HA 0.130 4.479 4.350 -0.002 0.000 0.286 152 T C 1.103 175.879 174.700 0.126 0.000 1.002 152 T CA -0.440 61.735 62.100 0.125 0.000 1.074 152 T CB 1.563 70.512 68.868 0.135 0.000 0.984 152 T HN 0.572 nan 8.240 nan 0.000 0.495 153 S N 1.119 116.926 115.700 0.178 0.000 2.501 153 S HA 0.225 4.694 4.470 -0.002 0.000 0.220 153 S C 0.550 175.244 174.600 0.158 0.000 0.997 153 S CA -0.150 58.150 58.200 0.166 0.000 0.919 153 S CB -0.246 63.067 63.200 0.189 0.000 0.778 153 S HN 0.741 nan 8.310 nan 0.000 0.523 154 K N 0.582 121.066 120.400 0.140 0.000 2.433 154 K HA 0.462 4.781 4.320 -0.002 0.000 0.252 154 K C -1.361 175.207 176.600 -0.052 0.000 1.015 154 K CA -0.861 55.416 56.287 -0.017 0.000 0.860 154 K CB 1.574 33.956 32.500 -0.195 0.000 1.359 154 K HN -0.033 nan 8.250 nan 0.000 0.452 155 K N 1.655 122.015 120.400 -0.068 0.000 2.276 155 K HA 0.294 4.614 4.320 -0.002 0.000 0.285 155 K C -0.421 176.146 176.600 -0.056 0.000 1.062 155 K CA -0.393 55.878 56.287 -0.026 0.000 0.918 155 K CB 0.446 32.942 32.500 -0.008 0.000 1.055 155 K HN 0.247 nan 8.250 nan 0.000 0.477 156 I N 4.186 124.766 120.570 0.017 0.000 2.307 156 I HA 0.091 4.260 4.170 -0.002 0.000 0.287 156 I C 0.440 176.658 176.117 0.168 0.000 1.054 156 I CA -0.349 60.984 61.300 0.055 0.000 1.218 156 I CB 0.239 38.300 38.000 0.101 0.000 1.398 156 I HN 0.631 nan 8.210 nan 0.000 0.475 157 T N 3.843 118.467 114.554 0.116 0.000 2.885 157 T HA 0.676 5.025 4.350 -0.002 0.000 0.285 157 T C -0.002 174.773 174.700 0.127 0.000 1.019 157 T CA -0.692 61.477 62.100 0.115 0.000 1.010 157 T CB 2.001 70.901 68.868 0.054 0.000 1.022 157 T HN 0.270 nan 8.240 nan 0.000 0.466 158 I N 3.141 123.751 120.570 0.067 0.000 2.243 158 I HA 0.272 4.441 4.170 -0.002 0.000 0.297 158 I C 1.680 177.800 176.117 0.006 0.000 1.161 158 I CA -0.648 60.646 61.300 -0.010 0.000 1.298 158 I CB 0.268 38.104 38.000 -0.273 0.000 1.475 158 I HN 0.975 nan 8.210 nan 0.000 0.561 159 A N 4.108 126.964 122.820 0.060 0.000 1.933 159 A HA -0.112 4.207 4.320 -0.002 0.000 0.218 159 A C 0.823 178.445 177.584 0.064 0.000 1.175 159 A CA 1.438 53.510 52.037 0.058 0.000 0.628 159 A CB -0.089 18.953 19.000 0.069 0.000 0.814 159 A HN 0.632 nan 8.150 nan 0.000 0.444 160 D N -3.294 117.170 120.400 0.106 0.000 2.583 160 D HA 0.547 5.186 4.640 -0.002 0.000 0.248 160 D C -1.218 175.143 176.300 0.102 0.000 1.209 160 D CA 0.217 54.292 54.000 0.125 0.000 0.848 160 D CB 1.982 42.922 40.800 0.232 0.000 1.431 160 D HN 0.554 nan 8.370 nan 0.000 0.436 161 C N -0.001 119.253 119.300 -0.076 0.000 3.307 161 C HA 1.088 5.547 4.460 -0.002 0.000 0.333 161 C C -0.024 174.515 174.990 -0.751 0.000 1.291 161 C CA -0.131 58.598 59.018 -0.482 0.000 1.273 161 C CB 1.122 28.789 27.740 -0.121 0.000 1.580 161 C HN 0.829 nan 8.230 nan 0.000 0.481 162 G N 0.267 108.313 108.800 -1.258 0.000 2.340 162 G HA2 0.528 4.487 3.960 -0.002 0.000 0.299 162 G HA3 0.528 4.487 3.960 -0.002 0.000 0.299 162 G C -2.375 172.325 174.900 -0.334 0.000 1.291 162 G CA -0.431 44.301 45.100 -0.614 0.000 0.841 162 G HN 1.122 nan 8.290 nan 0.000 0.500 163 Q N -0.553 119.265 119.800 0.030 0.000 2.256 163 Q HA 0.644 4.983 4.340 -0.002 0.000 0.257 163 Q C 0.275 176.435 176.000 0.266 0.000 0.936 163 Q CA -0.703 55.177 55.803 0.129 0.000 0.903 163 Q CB 1.550 30.326 28.738 0.063 0.000 1.263 163 Q HN 0.446 nan 8.270 nan 0.000 0.440 164 L N 1.367 122.744 121.223 0.256 0.000 2.189 164 L HA 0.258 4.597 4.340 -0.002 0.000 0.199 164 L C 0.535 177.463 176.870 0.098 0.000 1.074 164 L CA 0.453 55.402 54.840 0.182 0.000 0.783 164 L CB 0.179 42.332 42.059 0.156 0.000 0.955 164 L HN 0.577 nan 8.230 nan 0.000 0.460 165 E N 0.000 120.250 120.200 0.084 0.000 2.725 165 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 165 E CA 0.000 56.432 56.400 0.054 0.000 0.976 165 E CB 0.000 29.725 29.700 0.042 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440