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 1kpp_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVSESQLKKM VSKYKYRDLT VRETVNVITL YKDLKPVLDS YVFNDGSSRE DATA SEQUENCE LMNLTGTIPV PYRGNTYNIP ICLWLLDTYP YNPPICFVKP TSSMTIKTGK DATA SEQUENCE HVDANGKIYL PYLHEWKHPQ SDLLGLIQVM IVVFGDEPPV FSRP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.040 52.037 0.006 0.000 0.836 2 A CB 0.000 19.002 19.000 0.004 0.000 0.831 3 V N -2.061 117.859 119.914 0.010 0.000 2.405 3 V HA 0.606 4.343 4.120 -0.637 0.000 0.253 3 V C 0.132 176.236 176.094 0.016 0.000 0.963 3 V CA -0.022 62.287 62.300 0.014 0.000 1.003 3 V CB -0.212 31.621 31.823 0.017 0.000 1.251 3 V HN 0.230 nan 8.190 nan 0.000 0.520 4 S N 0.785 116.493 115.700 0.014 0.000 2.633 4 S HA 0.200 4.288 4.470 -0.637 0.000 0.257 4 S C 1.265 175.877 174.600 0.019 0.000 1.265 4 S CA 0.410 58.619 58.200 0.015 0.000 0.980 4 S CB 1.317 64.524 63.200 0.012 0.000 1.017 4 S HN 0.887 nan 8.310 nan 0.000 0.577 5 E N 0.486 120.698 120.200 0.019 0.000 2.118 5 E HA -0.143 3.824 4.350 -0.637 0.000 0.195 5 E C 2.149 178.761 176.600 0.020 0.000 0.992 5 E CA 1.199 57.612 56.400 0.022 0.000 0.804 5 E CB -0.153 29.559 29.700 0.020 0.000 0.741 5 E HN 0.491 nan 8.360 nan 0.000 0.458 6 S N 0.058 115.767 115.700 0.016 0.000 2.348 6 S HA -0.252 3.836 4.470 -0.637 0.000 0.221 6 S C 2.025 176.633 174.600 0.014 0.000 1.033 6 S CA 1.787 59.995 58.200 0.013 0.000 1.010 6 S CB -0.185 63.021 63.200 0.010 0.000 0.891 6 S HN 0.231 nan 8.310 nan 0.000 0.442 7 Q N 0.009 119.817 119.800 0.013 0.000 2.167 7 Q HA 0.070 4.027 4.340 -0.637 0.000 0.202 7 Q C 1.976 177.987 176.000 0.017 0.000 0.970 7 Q CA 1.022 56.833 55.803 0.012 0.000 0.855 7 Q CB -0.373 28.371 28.738 0.011 0.000 0.911 7 Q HN 0.508 nan 8.270 nan 0.000 0.438 8 L N 0.490 121.728 121.223 0.025 0.000 2.042 8 L HA -0.195 3.763 4.340 -0.637 0.000 0.210 8 L C 2.111 179.005 176.870 0.041 0.000 1.076 8 L CA 1.885 56.747 54.840 0.037 0.000 0.749 8 L CB -0.406 41.678 42.059 0.043 0.000 0.893 8 L HN 0.122 nan 8.230 nan 0.000 0.432 9 K N -0.763 119.657 120.400 0.034 0.000 2.063 9 K HA -0.217 3.721 4.320 -0.637 0.000 0.208 9 K C 2.177 178.791 176.600 0.024 0.000 1.048 9 K CA 1.545 57.852 56.287 0.035 0.000 0.928 9 K CB -0.047 32.468 32.500 0.026 0.000 0.713 9 K HN 0.185 nan 8.250 nan 0.000 0.442 10 K N -0.190 120.217 120.400 0.013 0.000 2.148 10 K HA -0.076 3.862 4.320 -0.637 0.000 0.204 10 K C 2.041 178.633 176.600 -0.014 0.000 1.050 10 K CA 1.344 57.631 56.287 -0.000 0.000 0.942 10 K CB 0.018 32.517 32.500 -0.002 0.000 0.724 10 K HN 0.267 nan 8.250 nan 0.000 0.446 11 M N 0.343 119.939 119.600 -0.008 0.000 2.288 11 M HA -0.077 4.021 4.480 -0.637 0.000 0.266 11 M C 1.689 177.948 176.300 -0.068 0.000 1.072 11 M CA 1.001 56.283 55.300 -0.029 0.000 1.132 11 M CB 0.273 32.873 32.600 0.000 0.000 1.386 11 M HN -0.053 nan 8.290 nan 0.000 0.432 12 V N -2.444 117.470 119.914 -0.001 0.000 3.249 12 V HA 0.164 3.902 4.120 -0.637 0.000 0.338 12 V C 1.647 177.776 176.094 0.057 0.000 1.363 12 V CA 0.469 62.802 62.300 0.056 0.000 1.205 12 V CB -1.066 30.896 31.823 0.231 0.000 1.164 12 V HN 0.366 nan 8.190 nan 0.000 0.458 13 S N -0.631 115.065 115.700 -0.007 0.000 2.414 13 S HA -0.036 4.052 4.470 -0.637 0.000 0.227 13 S C 1.894 176.493 174.600 -0.002 0.000 1.022 13 S CA 0.628 58.834 58.200 0.011 0.000 0.958 13 S CB -0.306 62.893 63.200 -0.003 0.000 0.797 13 S HN 0.471 nan 8.310 nan 0.000 0.493 14 K N 0.309 120.663 120.400 -0.077 0.000 2.148 14 K HA 0.065 4.002 4.320 -0.637 0.000 0.204 14 K C -0.125 176.468 176.600 -0.012 0.000 1.050 14 K CA 0.373 56.611 56.287 -0.082 0.000 0.942 14 K CB -0.423 31.979 32.500 -0.163 0.000 0.724 14 K HN 0.420 nan 8.250 nan 0.000 0.446 15 Y N 1.380 121.697 120.300 0.027 0.000 2.607 15 Y HA -0.139 4.041 4.550 -0.616 0.000 0.348 15 Y C 1.694 177.621 175.900 0.044 0.000 1.261 15 Y CA 0.384 58.503 58.100 0.032 0.000 1.480 15 Y CB 0.353 38.841 38.460 0.046 0.000 1.358 15 Y HN -0.108 nan 8.280 nan 0.000 0.630 16 K N 0.789 121.341 120.400 0.254 0.000 2.044 16 K HA -0.012 3.926 4.320 -0.637 0.000 0.204 16 K C -0.083 176.700 176.600 0.306 0.000 1.045 16 K CA 1.121 57.532 56.287 0.206 0.000 0.951 16 K CB -0.252 32.329 32.500 0.135 0.000 0.738 16 K HN 0.528 nan 8.250 nan 0.000 0.443 17 Y N 2.197 122.494 120.300 -0.006 0.000 2.767 17 Y HA 0.239 4.401 4.550 -0.647 0.000 0.354 17 Y C 1.282 177.175 175.900 -0.012 0.000 1.292 17 Y CA -0.655 57.426 58.100 -0.031 0.000 1.749 17 Y CB -0.136 38.279 38.460 -0.075 0.000 1.841 17 Y HN 0.095 nan 8.280 nan 0.000 0.454 18 R N 0.490 121.065 120.500 0.125 0.000 2.070 18 R HA -0.168 3.790 4.340 -0.637 0.000 0.233 18 R C 1.201 177.529 176.300 0.047 0.000 1.137 18 R CA 1.915 58.079 56.100 0.106 0.000 0.945 18 R CB -0.001 30.355 30.300 0.093 0.000 0.845 18 R HN 0.465 nan 8.270 nan 0.000 0.430 19 D N 0.648 121.043 120.400 -0.008 0.000 2.228 19 D HA -0.186 4.071 4.640 -0.637 0.000 0.203 19 D C 1.818 178.103 176.300 -0.024 0.000 0.988 19 D CA 1.020 55.001 54.000 -0.032 0.000 0.864 19 D CB 0.083 40.835 40.800 -0.080 0.000 0.928 19 D HN 0.314 nan 8.370 nan 0.000 0.469 20 L N 0.058 121.272 121.223 -0.015 0.000 2.354 20 L HA -0.030 3.927 4.340 -0.637 0.000 0.212 20 L C 2.118 179.007 176.870 0.031 0.000 1.091 20 L CA 0.638 55.490 54.840 0.020 0.000 0.828 20 L CB 0.192 42.304 42.059 0.088 0.000 0.973 20 L HN -0.074 nan 8.230 nan 0.000 0.461 21 T N -1.144 113.430 114.554 0.033 0.000 2.978 21 T HA -0.060 3.908 4.350 -0.637 0.000 0.262 21 T C 1.743 176.462 174.700 0.032 0.000 1.063 21 T CA 0.888 62.987 62.100 -0.002 0.000 1.140 21 T CB 0.242 69.080 68.868 -0.050 0.000 0.886 21 T HN 0.079 nan 8.240 nan 0.000 0.470 22 V N 0.902 120.844 119.914 0.047 0.000 2.878 22 V HA 0.124 3.862 4.120 -0.637 0.000 0.250 22 V C 2.412 178.526 176.094 0.033 0.000 1.075 22 V CA 0.952 63.282 62.300 0.049 0.000 1.096 22 V CB -0.407 31.447 31.823 0.050 0.000 0.724 22 V HN 0.259 nan 8.190 nan 0.000 0.467 23 R N 0.113 120.627 120.500 0.023 0.000 2.127 23 R HA -0.046 3.912 4.340 -0.637 0.000 0.217 23 R C 2.217 178.528 176.300 0.019 0.000 1.074 23 R CA 0.999 57.109 56.100 0.018 0.000 0.991 23 R CB 0.079 30.384 30.300 0.009 0.000 0.895 23 R HN 0.564 nan 8.270 nan 0.000 0.450 24 E N -0.776 119.434 120.200 0.016 0.000 2.072 24 E HA -0.116 3.852 4.350 -0.637 0.000 0.191 24 E C 1.652 178.263 176.600 0.018 0.000 0.985 24 E CA 1.742 58.148 56.400 0.011 0.000 0.801 24 E CB 0.134 29.831 29.700 -0.004 0.000 0.750 24 E HN 0.326 nan 8.360 nan 0.000 0.452 25 T N 0.788 115.356 114.554 0.024 0.000 2.668 25 T HA -0.122 3.845 4.350 -0.637 0.000 0.262 25 T C 2.073 176.796 174.700 0.038 0.000 1.045 25 T CA 0.813 62.934 62.100 0.034 0.000 1.152 25 T CB -0.446 68.448 68.868 0.044 0.000 0.864 25 T HN -0.029 nan 8.240 nan 0.000 0.419 26 V N 2.557 122.493 119.914 0.036 0.000 2.282 26 V HA -0.245 3.493 4.120 -0.637 0.000 0.249 26 V C 2.551 178.666 176.094 0.036 0.000 1.057 26 V CA 1.713 64.034 62.300 0.035 0.000 1.032 26 V CB -0.608 31.233 31.823 0.030 0.000 0.645 26 V HN 0.486 nan 8.190 nan 0.000 0.447 27 N N -0.340 118.380 118.700 0.032 0.000 2.137 27 N HA -0.153 4.205 4.740 -0.637 0.000 0.190 27 N C 1.570 177.105 175.510 0.042 0.000 1.017 27 N CA 1.930 54.999 53.050 0.031 0.000 0.859 27 N CB -0.134 38.369 38.487 0.028 0.000 1.002 27 N HN 0.437 nan 8.380 nan 0.000 0.428 28 V N 2.519 122.465 119.914 0.054 0.000 2.283 28 V HA -0.122 3.616 4.120 -0.637 0.000 0.239 28 V C 2.384 178.545 176.094 0.111 0.000 1.035 28 V CA 1.192 63.544 62.300 0.087 0.000 1.018 28 V CB -0.703 31.173 31.823 0.089 0.000 0.658 28 V HN 0.288 nan 8.190 nan 0.000 0.459 29 I N -0.357 120.263 120.570 0.085 0.000 2.399 29 I HA -0.230 3.557 4.170 -0.637 0.000 0.254 29 I C 2.038 178.201 176.117 0.077 0.000 1.146 29 I CA 2.170 63.517 61.300 0.079 0.000 1.412 29 I CB -1.109 36.922 38.000 0.051 0.000 1.076 29 I HN 0.301 nan 8.210 nan 0.000 0.432 30 T N 1.149 115.741 114.554 0.063 0.000 3.035 30 T HA 0.152 4.120 4.350 -0.637 0.000 0.259 30 T C 1.738 176.467 174.700 0.048 0.000 1.078 30 T CA 0.747 62.876 62.100 0.049 0.000 1.132 30 T CB 0.056 68.945 68.868 0.035 0.000 0.900 30 T HN 0.193 nan 8.240 nan 0.000 0.480 31 L N -0.741 120.513 121.223 0.052 0.000 2.202 31 L HA 0.252 4.210 4.340 -0.637 0.000 0.205 31 L C 1.452 178.337 176.870 0.025 0.000 1.083 31 L CA 1.112 55.962 54.840 0.015 0.000 0.790 31 L CB -0.270 41.779 42.059 -0.017 0.000 0.942 31 L HN 0.174 nan 8.230 nan 0.000 0.452 32 Y N 0.630 120.942 120.300 0.019 0.000 2.470 32 Y HA 0.105 4.265 4.550 -0.650 0.000 0.284 32 Y C 0.459 176.369 175.900 0.017 0.000 1.188 32 Y CA -1.128 56.984 58.100 0.020 0.000 1.269 32 Y CB -0.790 37.684 38.460 0.022 0.000 1.094 32 Y HN -0.000 nan 8.280 nan 0.000 0.518 33 K N 1.262 121.768 120.400 0.177 0.000 4.192 33 K HA -0.265 3.672 4.320 -0.637 0.000 0.272 33 K C -0.021 176.636 176.600 0.095 0.000 0.751 33 K CA 1.336 57.688 56.287 0.108 0.000 0.611 33 K CB -0.903 31.645 32.500 0.080 0.000 1.942 33 K HN 0.403 nan 8.250 nan 0.000 0.413 34 D N -1.662 118.783 120.400 0.074 0.000 1.664 34 D HA -0.008 4.249 4.640 -0.637 0.000 0.621 34 D C -0.328 175.964 176.300 -0.013 0.000 0.872 34 D CA -0.311 53.699 54.000 0.016 0.000 1.120 34 D CB 0.168 40.956 40.800 -0.020 0.000 1.606 34 D HN 0.009 nan 8.370 nan 0.000 0.511 35 L N 2.483 123.700 121.223 -0.011 0.000 2.534 35 L HA 0.140 4.098 4.340 -0.637 0.000 0.271 35 L C 0.537 177.406 176.870 -0.002 0.000 1.178 35 L CA 0.712 55.540 54.840 -0.021 0.000 0.907 35 L CB 0.046 42.103 42.059 -0.004 0.000 1.164 35 L HN -0.099 nan 8.230 nan 0.000 0.482 36 K N 6.790 127.182 120.400 -0.014 0.000 2.213 36 K HA 0.415 4.352 4.320 -0.637 0.000 0.270 36 K C -2.291 174.307 176.600 -0.003 0.000 1.002 36 K CA -1.672 54.612 56.287 -0.005 0.000 0.868 36 K CB 1.167 33.660 32.500 -0.011 0.000 1.093 36 K HN 0.262 nan 8.250 nan 0.000 0.454 37 P HA 0.081 nan 4.420 nan 0.000 0.276 37 P C -0.893 176.419 177.300 0.020 0.000 1.230 37 P CA -0.317 62.797 63.100 0.023 0.000 0.776 37 P CB 1.046 32.768 31.700 0.036 0.000 0.888 38 V N 3.302 123.231 119.914 0.025 0.000 3.102 38 V HA 0.465 4.202 4.120 -0.637 0.000 0.312 38 V C -0.352 175.784 176.094 0.070 0.000 1.135 38 V CA -0.881 61.435 62.300 0.026 0.000 1.022 38 V CB 2.775 34.590 31.823 -0.013 0.000 1.056 38 V HN 0.433 nan 8.190 nan 0.000 0.436 39 L N 2.697 123.964 121.223 0.074 0.000 2.471 39 L HA 0.638 4.596 4.340 -0.637 0.000 0.263 39 L C -1.813 175.128 176.870 0.118 0.000 0.985 39 L CA 0.091 54.995 54.840 0.108 0.000 0.868 39 L CB 1.050 43.151 42.059 0.070 0.000 1.203 39 L HN 0.849 nan 8.230 nan 0.000 0.429 40 D N 1.872 122.395 120.400 0.204 0.000 2.502 40 D HA 0.473 4.731 4.640 -0.637 0.000 0.249 40 D C -0.604 175.840 176.300 0.240 0.000 1.092 40 D CA 0.080 54.215 54.000 0.224 0.000 0.839 40 D CB 1.929 42.905 40.800 0.294 0.000 1.264 40 D HN 0.417 nan 8.370 nan 0.000 0.511 41 S N 2.234 118.013 115.700 0.132 0.000 2.525 41 S HA 0.361 4.449 4.470 -0.637 0.000 0.278 41 S C -0.590 174.064 174.600 0.090 0.000 1.234 41 S CA -0.621 57.621 58.200 0.071 0.000 1.058 41 S CB 0.888 64.083 63.200 -0.008 0.000 0.983 41 S HN 0.429 nan 8.310 nan 0.000 0.495 42 Y N 1.724 121.951 120.300 -0.122 0.000 2.534 42 Y HA 0.627 4.798 4.550 -0.631 0.000 0.329 42 Y C -0.231 175.478 175.900 -0.317 0.000 1.154 42 Y CA -0.865 57.135 58.100 -0.165 0.000 1.192 42 Y CB 1.261 39.611 38.460 -0.183 0.000 1.275 42 Y HN 0.596 nan 8.280 nan 0.000 0.491 43 V N 0.321 119.789 119.914 -0.743 0.000 2.962 43 V HA 0.525 4.262 4.120 -0.637 0.000 0.313 43 V C -1.379 174.415 176.094 -0.499 0.000 1.099 43 V CA -1.149 60.753 62.300 -0.664 0.000 0.971 43 V CB 1.909 33.472 31.823 -0.435 0.000 1.028 43 V HN 0.564 nan 8.190 nan 0.000 0.430 44 F N 2.302 122.197 119.950 -0.092 0.000 2.425 44 F HA 0.528 4.670 4.527 -0.641 0.000 0.354 44 F C 0.895 176.662 175.800 -0.055 0.000 1.162 44 F CA -1.291 56.688 58.000 -0.036 0.000 1.250 44 F CB -1.133 37.868 39.000 0.000 0.000 1.579 44 F HN 0.820 nan 8.300 nan 0.000 0.589 45 N N 1.574 120.307 118.700 0.055 0.000 2.754 45 N HA -0.256 4.102 4.740 -0.637 0.000 0.248 45 N C -0.584 174.916 175.510 -0.016 0.000 1.093 45 N CA 0.970 54.028 53.050 0.015 0.000 0.699 45 N CB -1.191 37.324 38.487 0.047 0.000 1.016 45 N HN 0.651 nan 8.380 nan 0.000 0.552 46 D N -4.369 115.990 120.400 -0.068 0.000 3.012 46 D HA -0.187 4.071 4.640 -0.637 0.000 0.222 46 D C 1.152 177.427 176.300 -0.041 0.000 1.167 46 D CA 1.463 55.418 54.000 -0.074 0.000 0.854 46 D CB -1.307 39.459 40.800 -0.056 0.000 1.107 46 D HN 0.697 nan 8.370 nan 0.000 0.421 47 G N -1.231 107.565 108.800 -0.006 0.000 2.833 47 G HA2 0.383 3.960 3.960 -0.637 0.000 0.210 47 G HA3 0.383 3.960 3.960 -0.637 0.000 0.210 47 G C 0.037 174.957 174.900 0.032 0.000 1.139 47 G CA 0.528 45.646 45.100 0.030 0.000 0.771 47 G HN 0.466 nan 8.290 nan 0.000 0.535 48 S N -0.529 115.151 115.700 -0.032 0.000 2.583 48 S HA 0.541 4.629 4.470 -0.637 0.000 0.294 48 S C -0.820 173.528 174.600 -0.421 0.000 1.121 48 S CA -0.780 57.361 58.200 -0.099 0.000 0.910 48 S CB 1.525 64.810 63.200 0.142 0.000 1.102 48 S HN 0.128 nan 8.310 nan 0.000 0.451 49 S N 1.511 117.024 115.700 -0.312 0.000 2.758 49 S HA 0.970 5.058 4.470 -0.637 0.000 0.292 49 S C -0.234 174.180 174.600 -0.310 0.000 1.131 49 S CA -1.262 56.725 58.200 -0.355 0.000 0.997 49 S CB 0.857 63.934 63.200 -0.204 0.000 1.111 49 S HN 0.964 nan 8.310 nan 0.000 0.552 50 R N -0.295 120.067 120.500 -0.229 0.000 2.858 50 R HA 0.415 4.372 4.340 -0.637 0.000 0.252 50 R C -2.003 174.247 176.300 -0.083 0.000 1.063 50 R CA -0.664 55.360 56.100 -0.125 0.000 0.955 50 R CB 0.297 30.551 30.300 -0.078 0.000 1.259 50 R HN 0.440 nan 8.270 nan 0.000 0.477 51 E N 1.579 121.723 120.200 -0.092 0.000 2.324 51 E HA 0.382 4.350 4.350 -0.637 0.000 0.271 51 E C -1.224 175.317 176.600 -0.098 0.000 1.028 51 E CA -0.272 56.064 56.400 -0.108 0.000 0.890 51 E CB 0.763 30.355 29.700 -0.180 0.000 1.004 51 E HN 0.427 nan 8.360 nan 0.000 0.431 52 L N 4.450 125.693 121.223 0.033 0.000 2.431 52 L HA 0.477 4.435 4.340 -0.637 0.000 0.266 52 L C -1.029 176.053 176.870 0.353 0.000 0.978 52 L CA -0.375 54.587 54.840 0.202 0.000 0.822 52 L CB 1.761 43.869 42.059 0.082 0.000 1.310 52 L HN 0.678 nan 8.230 nan 0.000 0.409 53 M N 3.661 123.564 119.600 0.504 0.000 2.472 53 M HA 0.530 4.627 4.480 -0.637 0.000 0.331 53 M C -1.083 175.477 176.300 0.433 0.000 1.170 53 M CA -0.268 55.279 55.300 0.412 0.000 1.009 53 M CB 1.451 34.296 32.600 0.408 0.000 1.672 53 M HN 0.858 nan 8.290 nan 0.000 0.453 54 N N 2.604 121.431 118.700 0.212 0.000 2.610 54 N HA 0.678 5.035 4.740 -0.637 0.000 0.264 54 N C -2.137 173.350 175.510 -0.037 0.000 1.348 54 N CA -1.019 52.036 53.050 0.010 0.000 0.819 54 N CB 1.527 39.753 38.487 -0.435 0.000 1.521 54 N HN 0.540 nan 8.380 nan 0.000 0.497 55 L N 0.400 121.573 121.223 -0.082 0.000 2.376 55 L HA 0.587 4.545 4.340 -0.637 0.000 0.275 55 L C -0.910 175.905 176.870 -0.092 0.000 0.987 55 L CA -0.525 54.281 54.840 -0.056 0.000 0.828 55 L CB 2.211 44.261 42.059 -0.016 0.000 1.249 55 L HN 0.666 nan 8.230 nan 0.000 0.409 56 T N 1.513 116.019 114.554 -0.081 0.000 2.807 56 T HA 0.854 4.822 4.350 -0.637 0.000 0.279 56 T C 0.094 174.755 174.700 -0.066 0.000 0.993 56 T CA -0.666 61.383 62.100 -0.085 0.000 0.970 56 T CB 1.961 70.774 68.868 -0.093 0.000 0.950 56 T HN 0.854 nan 8.240 nan 0.000 0.441 57 G N 1.483 110.240 108.800 -0.072 0.000 2.489 57 G HA2 0.645 4.222 3.960 -0.637 0.000 0.305 57 G HA3 0.645 4.222 3.960 -0.637 0.000 0.305 57 G C -1.081 173.761 174.900 -0.096 0.000 1.311 57 G CA -0.697 44.355 45.100 -0.080 0.000 0.813 57 G HN 0.828 nan 8.290 nan 0.000 0.480 58 T N -1.639 112.843 114.554 -0.119 0.000 2.908 58 T HA 0.715 4.682 4.350 -0.637 0.000 0.290 58 T C -0.370 174.204 174.700 -0.210 0.000 1.034 58 T CA -0.615 61.411 62.100 -0.124 0.000 1.010 58 T CB 1.706 70.519 68.868 -0.092 0.000 1.068 58 T HN 1.355 nan 8.240 nan 0.000 0.481 59 I N -1.241 119.224 120.570 -0.176 0.000 2.468 59 I HA 0.571 4.359 4.170 -0.637 0.000 0.284 59 I C -3.140 172.971 176.117 -0.009 0.000 1.038 59 I CA -2.825 58.332 61.300 -0.238 0.000 1.083 59 I CB 1.557 39.397 38.000 -0.268 0.000 1.223 59 I HN 0.298 nan 8.210 nan 0.000 0.443 60 P HA 0.112 nan 4.420 nan 0.000 0.271 60 P C -0.727 176.670 177.300 0.160 0.000 1.228 60 P CA -0.220 62.946 63.100 0.110 0.000 0.797 60 P CB 0.657 32.438 31.700 0.135 0.000 0.914 61 V N 1.120 121.136 119.914 0.171 0.000 2.871 61 V HA 0.271 4.009 4.120 -0.637 0.000 0.283 61 V C -2.773 173.445 176.094 0.207 0.000 1.422 61 V CA -1.566 60.847 62.300 0.188 0.000 0.943 61 V CB 2.531 34.470 31.823 0.194 0.000 1.125 61 V HN 0.454 nan 8.190 nan 0.000 0.440 62 P HA 0.322 nan 4.420 nan 0.000 0.281 62 P C -1.755 175.707 177.300 0.269 0.000 1.286 62 P CA 0.123 63.335 63.100 0.186 0.000 0.772 62 P CB 0.346 32.125 31.700 0.133 0.000 0.862 63 Y N 3.496 123.841 120.300 0.074 0.000 2.482 63 Y HA 0.284 4.453 4.550 -0.634 0.000 0.334 63 Y C 0.833 176.747 175.900 0.025 0.000 1.091 63 Y CA -0.861 57.258 58.100 0.032 0.000 1.027 63 Y CB 1.793 40.248 38.460 -0.009 0.000 1.306 63 Y HN 0.389 nan 8.280 nan 0.000 0.446 64 R N 3.067 123.283 120.500 -0.473 0.000 3.875 64 R HA -0.221 3.737 4.340 -0.637 0.000 0.321 64 R C 0.956 177.186 176.300 -0.118 0.000 1.196 64 R CA 1.374 57.267 56.100 -0.344 0.000 0.868 64 R CB -1.615 28.496 30.300 -0.316 0.000 1.333 64 R HN 1.573 nan 8.270 nan 0.000 0.522 65 G N -1.061 107.706 108.800 -0.054 0.000 2.157 65 G HA2 -0.368 3.209 3.960 -0.637 0.000 0.248 65 G HA3 -0.368 3.209 3.960 -0.637 0.000 0.248 65 G C -0.055 174.866 174.900 0.035 0.000 0.979 65 G CA 0.411 45.508 45.100 -0.004 0.000 0.650 65 G HN 0.517 nan 8.290 nan 0.000 0.529 66 N N -0.933 117.808 118.700 0.069 0.000 2.701 66 N HA 0.704 5.061 4.740 -0.637 0.000 0.290 66 N C -0.481 175.123 175.510 0.157 0.000 1.338 66 N CA 0.055 53.169 53.050 0.107 0.000 0.799 66 N CB 1.296 39.859 38.487 0.127 0.000 1.491 66 N HN 0.031 nan 8.380 nan 0.000 0.540 67 T N 0.935 115.578 114.554 0.149 0.000 2.853 67 T HA 0.265 4.232 4.350 -0.637 0.000 0.317 67 T C -0.845 173.964 174.700 0.183 0.000 1.059 67 T CA -0.136 62.058 62.100 0.156 0.000 0.954 67 T CB -0.442 68.485 68.868 0.099 0.000 0.994 67 T HN 0.277 nan 8.240 nan 0.000 0.479 68 Y N 2.725 123.083 120.300 0.097 0.000 2.354 68 Y HA 0.447 4.614 4.550 -0.639 0.000 0.322 68 Y C 0.346 176.276 175.900 0.050 0.000 1.253 68 Y CA -0.756 57.391 58.100 0.078 0.000 1.272 68 Y CB 1.053 39.576 38.460 0.105 0.000 1.255 68 Y HN 0.441 nan 8.280 nan 0.000 0.500 69 N N 2.923 121.553 118.700 -0.117 0.000 2.392 69 N HA 0.344 4.702 4.740 -0.637 0.000 0.283 69 N C -1.510 174.003 175.510 0.005 0.000 1.003 69 N CA -0.395 52.621 53.050 -0.056 0.000 0.892 69 N CB 1.136 39.541 38.487 -0.136 0.000 1.193 69 N HN 0.328 nan 8.380 nan 0.000 0.487 70 I N 3.645 124.232 120.570 0.027 0.000 2.388 70 I HA 0.328 4.115 4.170 -0.637 0.000 0.281 70 I C -2.223 173.878 176.117 -0.025 0.000 1.046 70 I CA -2.391 58.900 61.300 -0.016 0.000 1.187 70 I CB 0.502 38.459 38.000 -0.071 0.000 1.351 70 I HN 0.134 nan 8.210 nan 0.000 0.472 71 P HA 0.240 nan 4.420 nan 0.000 0.268 71 P C -0.536 176.760 177.300 -0.007 0.000 1.205 71 P CA 0.184 63.263 63.100 -0.035 0.000 0.771 71 P CB 0.697 32.375 31.700 -0.037 0.000 0.858 72 I N -0.449 120.119 120.570 -0.003 0.000 2.743 72 I HA 0.382 4.169 4.170 -0.637 0.000 0.292 72 I C -1.283 174.831 176.117 -0.006 0.000 1.343 72 I CA -1.022 60.298 61.300 0.034 0.000 1.038 72 I CB 0.769 38.827 38.000 0.096 0.000 1.311 72 I HN 0.221 nan 8.210 nan 0.000 0.426 73 C N 4.653 123.950 119.300 -0.004 0.000 2.335 73 C HA 0.802 4.880 4.460 -0.637 0.000 0.363 73 C C 0.192 175.142 174.990 -0.067 0.000 1.198 73 C CA -0.465 58.500 59.018 -0.088 0.000 2.279 73 C CB 1.667 29.300 27.740 -0.178 0.000 2.334 73 C HN 0.785 nan 8.230 nan 0.000 0.559 74 L N 0.784 121.922 121.223 -0.141 0.000 2.410 74 L HA 0.526 4.484 4.340 -0.637 0.000 0.270 74 L C -1.270 175.575 176.870 -0.042 0.000 0.983 74 L CA -0.042 54.773 54.840 -0.041 0.000 0.822 74 L CB 1.218 43.274 42.059 -0.005 0.000 1.285 74 L HN 0.774 nan 8.230 nan 0.000 0.409 75 W N 4.658 126.015 121.300 0.095 0.000 2.689 75 W HA 0.667 4.934 4.660 -0.656 0.000 0.340 75 W C -1.088 175.455 176.519 0.040 0.000 1.060 75 W CA -0.741 56.655 57.345 0.086 0.000 1.218 75 W CB 2.063 31.605 29.460 0.136 0.000 1.410 75 W HN 0.190 nan 8.180 nan 0.000 0.528 76 L N 4.325 125.818 121.223 0.449 0.000 2.350 76 L HA 0.559 4.516 4.340 -0.637 0.000 0.260 76 L C -0.628 176.256 176.870 0.024 0.000 1.015 76 L CA -1.053 53.860 54.840 0.122 0.000 0.821 76 L CB 1.787 43.856 42.059 0.017 0.000 1.370 76 L HN 0.125 nan 8.230 nan 0.000 0.416 77 L N -1.996 119.150 121.223 -0.127 0.000 2.376 77 L HA 0.586 4.544 4.340 -0.637 0.000 0.258 77 L C 0.143 176.918 176.870 -0.157 0.000 1.013 77 L CA -0.528 54.273 54.840 -0.064 0.000 0.822 77 L CB 1.304 43.328 42.059 -0.057 0.000 1.388 77 L HN 0.568 nan 8.230 nan 0.000 0.413 78 D N 0.059 120.506 120.400 0.080 0.000 2.183 78 D HA -0.063 4.195 4.640 -0.637 0.000 0.203 78 D C 0.836 177.065 176.300 -0.118 0.000 0.969 78 D CA 2.185 56.258 54.000 0.121 0.000 0.842 78 D CB 0.831 41.750 40.800 0.198 0.000 0.957 78 D HN 0.938 nan 8.370 nan 0.000 0.484 79 T N -3.974 110.459 114.554 -0.202 0.000 3.538 79 T HA -0.017 3.950 4.350 -0.637 0.000 0.291 79 T C 0.309 174.854 174.700 -0.258 0.000 0.851 79 T CA -0.520 61.386 62.100 -0.324 0.000 0.957 79 T CB 0.175 68.764 68.868 -0.466 0.000 1.163 79 T HN -0.127 nan 8.240 nan 0.000 0.624 80 Y N 3.330 123.564 120.300 -0.110 0.000 2.301 80 Y HA 0.493 4.660 4.550 -0.639 0.000 0.328 80 Y C -1.283 174.464 175.900 -0.255 0.000 1.242 80 Y CA -2.228 55.769 58.100 -0.172 0.000 1.323 80 Y CB 0.383 38.756 38.460 -0.145 0.000 1.266 80 Y HN -0.002 nan 8.280 nan 0.000 0.527 81 P HA -0.100 nan 4.420 nan 0.000 0.216 81 P C 0.355 177.516 177.300 -0.232 0.000 1.156 81 P CA 1.873 64.768 63.100 -0.342 0.000 0.855 81 P CB 0.249 31.487 31.700 -0.770 0.000 0.786 82 Y N -1.311 119.029 120.300 0.067 0.000 2.447 82 Y HA 0.348 4.510 4.550 -0.646 0.000 0.286 82 Y C 1.806 177.699 175.900 -0.012 0.000 1.153 82 Y CA 0.487 58.607 58.100 0.034 0.000 1.241 82 Y CB -0.707 37.758 38.460 0.009 0.000 1.284 82 Y HN -0.078 nan 8.280 nan 0.000 0.520 83 N N -3.221 115.607 118.700 0.214 0.000 2.494 83 N HA 0.038 4.396 4.740 -0.637 0.000 0.295 83 N C -2.770 172.770 175.510 0.050 0.000 1.001 83 N CA -0.137 52.932 53.050 0.031 0.000 1.691 83 N CB -0.595 37.889 38.487 -0.005 0.000 2.217 83 N HN -0.041 nan 8.380 nan 0.000 1.217 84 P HA 0.092 nan 4.420 nan 0.000 0.264 84 P C -2.632 174.698 177.300 0.049 0.000 1.179 84 P CA -0.139 62.980 63.100 0.032 0.000 0.763 84 P CB 0.086 31.779 31.700 -0.013 0.000 0.806 85 P HA 0.186 nan 4.420 nan 0.000 0.275 85 P C -0.415 176.931 177.300 0.076 0.000 1.228 85 P CA -0.004 63.109 63.100 0.022 0.000 0.786 85 P CB 0.567 32.257 31.700 -0.017 0.000 0.927 86 I N 1.935 122.608 120.570 0.173 0.000 2.612 86 I HA 0.236 4.023 4.170 -0.637 0.000 0.295 86 I C 0.723 176.976 176.117 0.228 0.000 1.011 86 I CA -0.177 61.259 61.300 0.226 0.000 1.326 86 I CB 0.379 38.588 38.000 0.350 0.000 1.427 86 I HN 0.453 nan 8.210 nan 0.000 0.537 87 C N 2.685 122.054 119.300 0.114 0.000 2.507 87 C HA 0.850 4.928 4.460 -0.637 0.000 0.319 87 C C -0.747 174.210 174.990 -0.056 0.000 1.208 87 C CA -1.074 57.981 59.018 0.062 0.000 1.619 87 C CB 0.328 28.064 27.740 -0.006 0.000 2.230 87 C HN 0.585 nan 8.230 nan 0.000 0.492 88 F N 0.829 120.824 119.950 0.076 0.000 2.654 88 F HA 0.670 4.816 4.527 -0.636 0.000 0.308 88 F C -0.185 175.635 175.800 0.034 0.000 1.108 88 F CA -0.708 57.334 58.000 0.070 0.000 0.957 88 F CB 2.282 41.311 39.000 0.047 0.000 1.309 88 F HN 0.800 nan 8.300 nan 0.000 0.446 89 V N 0.491 120.583 119.914 0.297 0.000 2.555 89 V HA 0.788 4.526 4.120 -0.637 0.000 0.302 89 V C -1.005 175.163 176.094 0.124 0.000 1.038 89 V CA -0.938 61.460 62.300 0.162 0.000 0.887 89 V CB 1.834 33.734 31.823 0.127 0.000 0.991 89 V HN 0.706 nan 8.190 nan 0.000 0.434 90 K N 5.025 125.456 120.400 0.052 0.000 2.827 90 K HA 0.518 4.455 4.320 -0.637 0.000 0.186 90 K C -2.533 174.069 176.600 0.003 0.000 1.093 90 K CA -1.265 55.034 56.287 0.021 0.000 0.993 90 K CB 1.152 33.642 32.500 -0.017 0.000 1.199 90 K HN 0.755 nan 8.250 nan 0.000 0.598 91 P HA 0.077 nan 4.420 nan 0.000 0.275 91 P C -0.121 177.177 177.300 -0.004 0.000 1.270 91 P CA -0.404 62.696 63.100 -0.001 0.000 0.791 91 P CB 0.538 32.242 31.700 0.007 0.000 1.089 92 T N -3.994 110.556 114.554 -0.006 0.000 2.862 92 T HA 0.196 4.164 4.350 -0.637 0.000 0.276 92 T C 1.374 176.070 174.700 -0.006 0.000 0.974 92 T CA -0.437 61.657 62.100 -0.010 0.000 0.966 92 T CB 0.108 68.965 68.868 -0.018 0.000 1.072 92 T HN 0.219 nan 8.240 nan 0.000 0.538 93 S N 0.267 115.962 115.700 -0.008 0.000 2.419 93 S HA -0.110 3.978 4.470 -0.637 0.000 0.235 93 S C 2.163 176.757 174.600 -0.011 0.000 1.019 93 S CA 1.363 59.559 58.200 -0.008 0.000 0.982 93 S CB -0.656 62.539 63.200 -0.008 0.000 0.789 93 S HN 0.824 nan 8.310 nan 0.000 0.490 94 S N -0.237 115.458 115.700 -0.009 0.000 2.436 94 S HA 0.131 4.218 4.470 -0.637 0.000 0.228 94 S C 0.708 175.305 174.600 -0.005 0.000 1.014 94 S CA 0.435 58.631 58.200 -0.007 0.000 0.950 94 S CB -0.118 63.082 63.200 -0.000 0.000 0.784 94 S HN 0.216 nan 8.310 nan 0.000 0.504 95 M N 1.247 120.851 119.600 0.006 0.000 2.219 95 M HA 0.414 4.512 4.480 -0.637 0.000 0.280 95 M C 0.317 176.607 176.300 -0.017 0.000 1.189 95 M CA 0.277 55.586 55.300 0.016 0.000 1.010 95 M CB 1.466 34.095 32.600 0.048 0.000 1.422 95 M HN 0.100 nan 8.290 nan 0.000 0.504 96 T N -0.635 113.909 114.554 -0.017 0.000 2.669 96 T HA 0.666 4.633 4.350 -0.637 0.000 0.283 96 T C -0.962 173.771 174.700 0.054 0.000 1.019 96 T CA -0.720 61.373 62.100 -0.013 0.000 1.039 96 T CB 1.070 69.877 68.868 -0.102 0.000 1.374 96 T HN 0.379 nan 8.240 nan 0.000 0.523 97 I N 1.826 122.444 120.570 0.081 0.000 2.537 97 I HA 0.322 4.109 4.170 -0.637 0.000 0.276 97 I C -0.255 175.948 176.117 0.144 0.000 1.063 97 I CA -0.815 60.544 61.300 0.099 0.000 1.144 97 I CB 1.058 39.107 38.000 0.082 0.000 1.252 97 I HN 0.518 nan 8.210 nan 0.000 0.480 98 K N 5.338 125.853 120.400 0.192 0.000 2.307 98 K HA 0.095 4.033 4.320 -0.637 0.000 0.285 98 K C 0.304 176.936 176.600 0.052 0.000 1.073 98 K CA 0.091 56.472 56.287 0.158 0.000 0.996 98 K CB -0.127 32.334 32.500 -0.064 0.000 0.994 98 K HN 0.653 nan 8.250 nan 0.000 0.452 99 T N 1.487 116.081 114.554 0.067 0.000 2.908 99 T HA 0.436 4.403 4.350 -0.637 0.000 0.301 99 T C 0.786 175.489 174.700 0.004 0.000 1.019 99 T CA -0.162 61.966 62.100 0.047 0.000 1.152 99 T CB 1.231 70.132 68.868 0.055 0.000 0.966 99 T HN 0.579 nan 8.240 nan 0.000 0.540 100 G N 1.331 110.125 108.800 -0.010 0.000 3.111 100 G HA2 0.361 3.938 3.960 -0.637 0.000 0.158 100 G HA3 0.361 3.938 3.960 -0.637 0.000 0.158 100 G C 0.254 175.087 174.900 -0.111 0.000 1.161 100 G CA -0.606 44.451 45.100 -0.071 0.000 1.025 100 G HN 0.525 nan 8.290 nan 0.000 0.619 101 K N -0.830 119.400 120.400 -0.284 0.000 2.276 101 K HA 0.148 4.085 4.320 -0.637 0.000 0.198 101 K C 1.762 177.953 176.600 -0.681 0.000 1.052 101 K CA 0.391 56.417 56.287 -0.435 0.000 0.984 101 K CB 0.137 32.257 32.500 -0.634 0.000 0.836 101 K HN 0.478 nan 8.250 nan 0.000 0.490 102 H N -1.126 117.730 119.070 -0.356 0.000 2.695 102 H HA 0.143 4.323 4.556 -0.627 0.000 0.267 102 H C 0.419 175.582 175.328 -0.276 0.000 0.973 102 H CA 0.159 55.844 56.048 -0.604 0.000 1.223 102 H CB 0.426 29.985 29.762 -0.338 0.000 1.442 102 H HN -0.195 nan 8.280 nan 0.000 0.478 103 V N 5.712 125.643 119.914 0.028 0.000 2.162 103 V HA 0.026 3.763 4.120 -0.637 0.000 0.255 103 V C 0.069 176.233 176.094 0.116 0.000 1.304 103 V CA -0.590 61.771 62.300 0.102 0.000 1.198 103 V CB -0.574 31.307 31.823 0.097 0.000 1.333 103 V HN 0.333 nan 8.190 nan 0.000 0.493 104 D N 3.761 124.283 120.400 0.203 0.000 2.314 104 D HA 0.201 4.459 4.640 -0.637 0.000 0.252 104 D C 1.233 177.624 176.300 0.152 0.000 1.295 104 D CA 0.007 54.132 54.000 0.208 0.000 0.995 104 D CB 0.907 41.873 40.800 0.276 0.000 1.125 104 D HN 0.291 nan 8.370 nan 0.000 0.537 105 A N -0.890 122.008 122.820 0.130 0.000 2.259 105 A HA 0.042 3.980 4.320 -0.637 0.000 0.208 105 A C 0.860 178.523 177.584 0.131 0.000 1.201 105 A CA 0.025 52.129 52.037 0.112 0.000 0.824 105 A CB -0.866 18.186 19.000 0.087 0.000 0.838 105 A HN 0.476 nan 8.150 nan 0.000 0.485 106 N N -0.515 118.289 118.700 0.173 0.000 2.275 106 N HA 0.332 4.690 4.740 -0.637 0.000 0.236 106 N C 0.849 176.562 175.510 0.337 0.000 1.154 106 N CA 0.750 53.938 53.050 0.230 0.000 0.866 106 N CB 0.600 39.237 38.487 0.250 0.000 1.093 106 N HN 0.388 nan 8.380 nan 0.000 0.515 107 G N 0.582 109.536 108.800 0.257 0.000 2.258 107 G HA2 -0.348 3.229 3.960 -0.637 0.000 0.274 107 G HA3 -0.348 3.229 3.960 -0.637 0.000 0.274 107 G C 0.239 175.327 174.900 0.313 0.000 1.021 107 G CA 0.479 45.750 45.100 0.284 0.000 0.798 107 G HN 0.325 nan 8.290 nan 0.000 0.507 108 K N -0.748 119.754 120.400 0.170 0.000 2.090 108 K HA 0.644 4.582 4.320 -0.637 0.000 0.249 108 K C 0.437 177.057 176.600 0.033 0.000 0.995 108 K CA -0.833 55.385 56.287 -0.115 0.000 0.914 108 K CB 0.462 32.936 32.500 -0.043 0.000 1.057 108 K HN 0.066 nan 8.250 nan 0.000 0.462 109 I N 2.802 123.350 120.570 -0.035 0.000 3.241 109 I HA 0.058 3.846 4.170 -0.637 0.000 0.333 109 I C -0.794 175.312 176.117 -0.019 0.000 1.534 109 I CA -0.571 60.736 61.300 0.012 0.000 0.979 109 I CB -0.047 37.969 38.000 0.026 0.000 1.497 109 I HN 0.388 nan 8.210 nan 0.000 0.530 110 Y N 1.337 121.626 120.300 -0.019 0.000 2.784 110 Y HA 0.500 4.664 4.550 -0.642 0.000 0.355 110 Y C -0.623 175.315 175.900 0.064 0.000 1.198 110 Y CA -0.759 57.344 58.100 0.005 0.000 1.588 110 Y CB -0.422 38.030 38.460 -0.013 0.000 1.220 110 Y HN 0.096 nan 8.280 nan 0.000 0.517 111 L N 7.325 128.510 121.223 -0.063 0.000 2.325 111 L HA 0.418 4.375 4.340 -0.637 0.000 0.278 111 L C -1.417 175.478 176.870 0.042 0.000 1.023 111 L CA -2.308 52.402 54.840 -0.216 0.000 0.811 111 L CB 1.930 43.763 42.059 -0.376 0.000 1.249 111 L HN 0.264 nan 8.230 nan 0.000 0.431 112 P HA -0.227 nan 4.420 nan 0.000 0.216 112 P C 1.223 178.653 177.300 0.216 0.000 1.153 112 P CA 1.221 64.426 63.100 0.176 0.000 0.858 112 P CB 0.048 31.837 31.700 0.148 0.000 0.789 113 Y N -0.484 119.823 120.300 0.013 0.000 2.274 113 Y HA -0.100 4.078 4.550 -0.620 0.000 0.290 113 Y C 2.093 178.113 175.900 0.201 0.000 1.145 113 Y CA 0.921 59.031 58.100 0.016 0.000 1.203 113 Y CB -0.726 37.714 38.460 -0.033 0.000 0.984 113 Y HN -0.139 nan 8.280 nan 0.000 0.533 114 L N -1.054 120.348 121.223 0.297 0.000 2.298 114 L HA -0.092 3.866 4.340 -0.637 0.000 0.209 114 L C 2.087 179.077 176.870 0.200 0.000 1.084 114 L CA 1.580 56.604 54.840 0.306 0.000 0.816 114 L CB -0.968 41.181 42.059 0.150 0.000 0.967 114 L HN 0.258 nan 8.230 nan 0.000 0.460 115 H N 1.627 120.745 119.070 0.080 0.000 2.319 115 H HA -0.164 4.007 4.556 -0.640 0.000 0.299 115 H C 1.466 176.784 175.328 -0.016 0.000 1.092 115 H CA 2.102 58.165 56.048 0.026 0.000 1.302 115 H CB 0.180 29.980 29.762 0.064 0.000 1.373 115 H HN 0.480 nan 8.280 nan 0.000 0.497 116 E N -0.798 119.375 120.200 -0.045 0.000 2.349 116 E HA -0.033 3.935 4.350 -0.637 0.000 0.201 116 E C -0.373 176.162 176.600 -0.108 0.000 1.087 116 E CA -0.507 55.808 56.400 -0.142 0.000 1.128 116 E CB -0.330 29.327 29.700 -0.072 0.000 1.188 116 E HN 0.333 nan 8.360 nan 0.000 0.445 117 W N 3.112 124.256 121.300 -0.260 0.000 2.365 117 W HA 0.283 4.953 4.660 0.018 0.000 0.316 117 W C -0.594 175.769 176.519 -0.261 0.000 1.164 117 W CA -0.899 56.279 57.345 -0.278 0.000 1.204 117 W CB 1.087 30.392 29.460 -0.260 0.000 1.213 117 W HN 0.023 nan 8.180 nan 0.000 0.539 118 K N 4.281 124.813 120.400 0.221 0.000 2.535 118 K HA 0.238 4.175 4.320 -0.637 0.000 0.251 118 K C -0.514 176.077 176.600 -0.016 0.000 0.942 118 K CA -0.819 55.445 56.287 -0.039 0.000 0.798 118 K CB 1.303 33.650 32.500 -0.255 0.000 1.267 118 K HN 0.587 nan 8.250 nan 0.000 0.434 119 H N 0.174 119.356 119.070 0.187 0.000 2.994 119 H HA 0.002 4.162 4.556 -0.660 0.000 0.374 119 H C -1.867 173.515 175.328 0.090 0.000 1.305 119 H CA -0.779 55.361 56.048 0.154 0.000 1.431 119 H CB -0.500 29.325 29.762 0.106 0.000 1.399 119 H HN 0.457 nan 8.280 nan 0.000 0.609 120 P HA 0.024 nan 4.420 nan 0.000 0.253 120 P C 0.564 177.989 177.300 0.208 0.000 1.260 120 P CA 0.429 63.670 63.100 0.235 0.000 0.800 120 P CB 0.266 32.052 31.700 0.143 0.000 1.162 121 Q N -0.659 119.267 119.800 0.209 0.000 2.488 121 Q HA 0.034 3.992 4.340 -0.637 0.000 0.211 121 Q C 0.631 176.958 176.000 0.545 0.000 0.967 121 Q CA 0.440 56.378 55.803 0.225 0.000 0.926 121 Q CB -0.187 28.539 28.738 -0.019 0.000 0.992 121 Q HN 0.032 nan 8.270 nan 0.000 0.506 122 S N 0.304 116.350 115.700 0.576 0.000 2.409 122 S HA 0.092 4.180 4.470 -0.637 0.000 0.308 122 S C -0.265 174.391 174.600 0.092 0.000 1.080 122 S CA -0.456 57.912 58.200 0.280 0.000 1.081 122 S CB 0.318 63.508 63.200 -0.015 0.000 1.009 122 S HN 0.154 nan 8.310 nan 0.000 0.502 123 D N 3.858 124.293 120.400 0.058 0.000 2.500 123 D HA 0.212 4.470 4.640 -0.637 0.000 0.217 123 D C 1.293 177.581 176.300 -0.019 0.000 1.159 123 D CA -0.026 53.994 54.000 0.034 0.000 0.828 123 D CB 0.350 41.193 40.800 0.072 0.000 1.039 123 D HN 0.698 nan 8.370 nan 0.000 0.512 124 L N -0.693 120.471 121.223 -0.099 0.000 3.211 124 L HA -0.294 3.664 4.340 -0.637 0.000 0.417 124 L C 1.168 178.017 176.870 -0.035 0.000 0.707 124 L CA 0.373 55.150 54.840 -0.105 0.000 2.938 124 L CB -0.829 41.199 42.059 -0.053 0.000 0.825 124 L HN 0.090 nan 8.230 nan 0.000 0.704 125 L N 0.334 121.568 121.223 0.018 0.000 2.083 125 L HA -0.024 3.934 4.340 -0.637 0.000 0.209 125 L C 2.323 179.243 176.870 0.084 0.000 1.083 125 L CA 2.660 57.532 54.840 0.053 0.000 0.752 125 L CB -0.880 41.212 42.059 0.055 0.000 0.899 125 L HN 0.418 nan 8.230 nan 0.000 0.433 126 G N -1.471 107.412 108.800 0.138 0.000 2.430 126 G HA2 -0.200 3.378 3.960 -0.637 0.000 0.216 126 G HA3 -0.200 3.378 3.960 -0.637 0.000 0.216 126 G C 1.547 176.566 174.900 0.198 0.000 1.146 126 G CA 0.528 45.790 45.100 0.271 0.000 0.793 126 G HN 0.326 nan 8.290 nan 0.000 0.537 127 L N 0.993 122.191 121.223 -0.042 0.000 2.127 127 L HA -0.030 3.927 4.340 -0.637 0.000 0.211 127 L C 2.207 179.071 176.870 -0.010 0.000 1.089 127 L CA 1.418 56.181 54.840 -0.127 0.000 0.757 127 L CB -0.179 41.728 42.059 -0.253 0.000 0.899 127 L HN 0.137 nan 8.230 nan 0.000 0.434 128 I N -1.437 119.159 120.570 0.043 0.000 2.852 128 I HA -0.096 3.691 4.170 -0.637 0.000 0.264 128 I C 2.363 178.546 176.117 0.110 0.000 1.179 128 I CA 0.708 62.066 61.300 0.096 0.000 1.480 128 I CB -1.219 36.895 38.000 0.190 0.000 1.111 128 I HN 0.420 nan 8.210 nan 0.000 0.441 129 Q N 0.715 120.575 119.800 0.100 0.000 2.079 129 Q HA -0.143 3.814 4.340 -0.637 0.000 0.200 129 Q C 2.491 178.508 176.000 0.028 0.000 0.974 129 Q CA 1.285 57.134 55.803 0.076 0.000 0.840 129 Q CB 0.104 28.891 28.738 0.083 0.000 0.898 129 Q HN 0.298 nan 8.270 nan 0.000 0.430 130 V N 0.618 120.558 119.914 0.044 0.000 2.282 130 V HA -0.341 3.397 4.120 -0.637 0.000 0.249 130 V C 1.978 177.946 176.094 -0.210 0.000 1.057 130 V CA 2.130 64.412 62.300 -0.030 0.000 1.032 130 V CB -0.216 31.644 31.823 0.061 0.000 0.645 130 V HN 0.461 nan 8.190 nan 0.000 0.447 131 M N -0.816 118.609 119.600 -0.292 0.000 2.175 131 M HA -0.081 4.016 4.480 -0.637 0.000 0.264 131 M C 1.950 177.977 176.300 -0.456 0.000 1.063 131 M CA 1.985 56.859 55.300 -0.710 0.000 1.119 131 M CB -0.472 31.786 32.600 -0.569 0.000 1.377 131 M HN 0.266 nan 8.290 nan 0.000 0.415 132 I N -0.483 120.026 120.570 -0.102 0.000 2.454 132 I HA -0.223 3.564 4.170 -0.637 0.000 0.254 132 I C 1.997 178.123 176.117 0.015 0.000 1.156 132 I CA 0.804 62.134 61.300 0.051 0.000 1.433 132 I CB -0.270 37.800 38.000 0.117 0.000 1.082 132 I HN 0.104 nan 8.210 nan 0.000 0.432 133 V N -0.655 119.222 119.914 -0.061 0.000 2.492 133 V HA -0.093 3.644 4.120 -0.637 0.000 0.241 133 V C 2.296 178.352 176.094 -0.062 0.000 1.041 133 V CA 0.829 63.100 62.300 -0.049 0.000 1.057 133 V CB -0.139 31.642 31.823 -0.070 0.000 0.711 133 V HN 0.149 nan 8.190 nan 0.000 0.468 134 V N -0.145 119.671 119.914 -0.163 0.000 2.407 134 V HA -0.211 3.526 4.120 -0.637 0.000 0.248 134 V C 2.241 178.369 176.094 0.056 0.000 1.055 134 V CA 2.012 64.235 62.300 -0.128 0.000 1.049 134 V CB -0.778 30.873 31.823 -0.287 0.000 0.662 134 V HN 0.456 nan 8.190 nan 0.000 0.455 135 F N 1.104 121.038 119.950 -0.027 0.000 2.664 135 F HA 0.264 4.414 4.527 -0.628 0.000 0.296 135 F C 2.248 178.010 175.800 -0.063 0.000 1.125 135 F CA 0.321 58.286 58.000 -0.058 0.000 1.444 135 F CB -1.379 37.606 39.000 -0.026 0.000 1.114 135 F HN 0.197 nan 8.300 nan 0.000 0.576 136 G N 0.271 109.156 108.800 0.142 0.000 2.650 136 G HA2 -0.160 3.418 3.960 -0.637 0.000 0.214 136 G HA3 -0.160 3.418 3.960 -0.637 0.000 0.214 136 G C 1.010 175.964 174.900 0.090 0.000 1.136 136 G CA 0.905 46.070 45.100 0.108 0.000 0.789 136 G HN 0.443 nan 8.290 nan 0.000 0.536 137 D N -0.307 120.130 120.400 0.061 0.000 2.323 137 D HA 0.033 4.290 4.640 -0.637 0.000 0.218 137 D C 0.969 177.298 176.300 0.049 0.000 0.973 137 D CA 0.513 54.551 54.000 0.063 0.000 0.890 137 D CB -0.025 40.796 40.800 0.035 0.000 1.011 137 D HN 0.415 nan 8.370 nan 0.000 0.499 138 E N -0.011 120.147 120.200 -0.069 0.000 2.712 138 E HA 0.217 4.185 4.350 -0.637 0.000 0.372 138 E C -3.079 173.303 176.600 -0.363 0.000 1.058 138 E CA -1.744 54.499 56.400 -0.263 0.000 0.747 138 E CB 0.840 30.474 29.700 -0.109 0.000 1.596 138 E HN -0.072 nan 8.360 nan 0.000 0.380 139 P HA 0.074 nan 4.420 nan 0.000 0.263 139 P C -1.809 175.233 177.300 -0.429 0.000 1.195 139 P CA -0.791 62.030 63.100 -0.465 0.000 0.762 139 P CB 0.512 31.904 31.700 -0.513 0.000 0.799 140 P HA -0.006 nan 4.420 nan 0.000 0.245 140 P C 0.839 178.120 177.300 -0.031 0.000 1.203 140 P CA 0.484 63.443 63.100 -0.235 0.000 0.792 140 P CB 0.248 31.858 31.700 -0.150 0.000 0.997 141 V N 1.025 120.866 119.914 -0.122 0.000 3.444 141 V HA -0.090 3.648 4.120 -0.637 0.000 0.271 141 V C 1.543 177.731 176.094 0.157 0.000 1.188 141 V CA 0.185 62.485 62.300 0.000 0.000 1.168 141 V CB -2.067 29.707 31.823 -0.081 0.000 0.810 141 V HN 0.045 nan 8.190 nan 0.000 0.500 142 F N 1.830 121.689 119.950 -0.152 0.000 2.696 142 F HA 0.104 4.248 4.527 -0.638 0.000 0.319 142 F C 1.075 176.848 175.800 -0.045 0.000 1.218 142 F CA -0.043 57.876 58.000 -0.135 0.000 1.369 142 F CB -0.183 38.734 39.000 -0.138 0.000 1.111 142 F HN 0.026 nan 8.300 nan 0.000 0.615 143 S N -1.291 114.071 115.700 -0.563 0.000 3.082 143 S HA 0.291 4.378 4.470 -0.637 0.000 0.253 143 S C 0.028 174.261 174.600 -0.612 0.000 0.961 143 S CA -0.180 57.659 58.200 -0.601 0.000 1.129 143 S CB -0.358 62.719 63.200 -0.206 0.000 1.083 143 S HN 1.007 nan 8.310 nan 0.000 0.605 144 R N 2.038 122.051 120.500 -0.811 0.000 2.865 144 R HA -0.095 3.863 4.340 -0.637 0.000 0.269 144 R C -2.433 173.795 176.300 -0.120 0.000 0.915 144 R CA 0.295 56.224 56.100 -0.286 0.000 0.715 144 R CB -2.577 27.569 30.300 -0.258 0.000 1.735 144 R HN 0.449 nan 8.270 nan 0.000 0.506 145 P HA 0.000 nan 4.420 nan 0.000 0.216 145 P CA 0.000 63.091 63.100 -0.014 0.000 0.800 145 P CB 0.000 31.710 31.700 0.016 0.000 0.726