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 2q2l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAKGVAVLSS SEGVAGTILF TQEGDGPTTV TGNISGLKPG LHGFHVHALG DATA SEQUENCE DTTNGcMSTG PHFNPAGKEH GSPEDETRHA GDLGNITVGD DGTACFTIVD DATA SEQUENCE KQIPLTGPHS IIGRAVVVHA DPDDLGKGGH ELSKSTGNAG GRIAcGIIGL DATA SEQUENCE QG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 A N 3.985 126.824 122.820 0.032 0.000 2.295 2 A HA 0.985 5.305 4.320 0.001 0.000 0.318 2 A C -0.813 176.798 177.584 0.046 0.000 1.134 2 A CA -0.509 51.546 52.037 0.031 0.000 0.827 2 A CB 1.064 20.080 19.000 0.026 0.000 1.136 2 A HN 0.676 nan 8.150 nan 0.000 0.493 3 K N 0.688 121.114 120.400 0.043 0.000 2.501 3 K HA 0.584 4.905 4.320 0.001 0.000 0.252 3 K C -0.445 176.192 176.600 0.062 0.000 0.934 3 K CA -0.528 55.799 56.287 0.067 0.000 0.797 3 K CB 2.593 35.125 32.500 0.053 0.000 1.270 3 K HN 0.901 nan 8.250 nan 0.000 0.431 4 G N 0.324 109.192 108.800 0.113 0.000 2.630 4 G HA2 0.702 4.662 3.960 0.001 0.000 0.296 4 G HA3 0.702 4.662 3.960 0.001 0.000 0.296 4 G C -1.623 173.407 174.900 0.217 0.000 1.285 4 G CA -0.684 44.469 45.100 0.088 0.000 0.958 4 G HN 0.306 nan 8.290 nan 0.000 0.479 5 V N -0.414 119.596 119.914 0.160 0.000 2.777 5 V HA 0.755 4.875 4.120 0.001 0.000 0.306 5 V C -0.785 175.415 176.094 0.178 0.000 1.112 5 V CA -0.358 62.069 62.300 0.211 0.000 0.917 5 V CB 1.639 33.529 31.823 0.111 0.000 1.018 5 V HN 1.534 nan 8.190 nan 0.000 0.426 6 A N 6.071 129.050 122.820 0.264 0.000 2.287 6 A HA 0.802 5.122 4.320 0.001 0.000 0.317 6 A C -0.797 176.868 177.584 0.134 0.000 1.220 6 A CA -0.475 51.674 52.037 0.187 0.000 0.835 6 A CB 1.435 20.588 19.000 0.255 0.000 1.180 6 A HN 1.001 nan 8.150 nan 0.000 0.500 7 V N 4.188 124.150 119.914 0.081 0.000 2.406 7 V HA 0.202 4.322 4.120 0.001 0.000 0.272 7 V C -0.313 175.814 176.094 0.055 0.000 1.043 7 V CA -0.500 61.835 62.300 0.058 0.000 0.915 7 V CB 1.050 32.893 31.823 0.035 0.000 0.988 7 V HN 0.726 nan 8.190 nan 0.000 0.466 8 L N 4.767 126.025 121.223 0.058 0.000 2.331 8 L HA 0.396 4.736 4.340 0.001 0.000 0.278 8 L C 0.559 177.445 176.870 0.027 0.000 1.106 8 L CA 0.726 55.597 54.840 0.052 0.000 0.824 8 L CB 1.097 43.196 42.059 0.066 0.000 1.142 8 L HN 0.647 nan 8.230 nan 0.000 0.443 9 S N 1.403 117.112 115.700 0.016 0.000 2.549 9 S HA 0.781 5.252 4.470 0.001 0.000 0.297 9 S C -0.433 174.166 174.600 -0.002 0.000 1.115 9 S CA -0.497 57.706 58.200 0.005 0.000 1.059 9 S CB 1.765 64.964 63.200 -0.001 0.000 1.046 9 S HN 0.620 nan 8.310 nan 0.000 0.506 10 S N 0.305 116.003 115.700 -0.004 0.000 2.537 10 S HA 0.413 4.884 4.470 0.001 0.000 0.270 10 S C 0.540 175.136 174.600 -0.007 0.000 1.142 10 S CA -0.435 57.759 58.200 -0.009 0.000 0.870 10 S CB 1.188 64.384 63.200 -0.008 0.000 1.112 10 S HN 0.690 nan 8.310 nan 0.000 0.466 11 S N 2.088 117.784 115.700 -0.008 0.000 2.486 11 S HA 0.255 4.726 4.470 0.001 0.000 0.220 11 S C 0.711 175.310 174.600 -0.002 0.000 1.011 11 S CA -0.183 58.014 58.200 -0.005 0.000 0.921 11 S CB -0.169 63.028 63.200 -0.005 0.000 0.785 11 S HN 0.692 nan 8.310 nan 0.000 0.517 12 E N 1.279 121.477 120.200 -0.002 0.000 4.367 12 E HA 0.307 4.657 4.350 0.001 0.000 0.345 12 E C 1.667 178.266 176.600 -0.002 0.000 1.312 12 E CA 0.169 56.570 56.400 0.001 0.000 2.005 12 E CB -0.331 29.372 29.700 0.005 0.000 1.642 12 E HN 0.322 nan 8.360 nan 0.000 0.783 13 G N 0.158 108.957 108.800 -0.002 0.000 2.527 13 G HA2 -0.099 3.861 3.960 0.001 0.000 0.219 13 G HA3 -0.099 3.861 3.960 0.001 0.000 0.219 13 G C 0.563 175.457 174.900 -0.009 0.000 1.117 13 G CA 0.369 45.465 45.100 -0.005 0.000 0.759 13 G HN 0.068 nan 8.290 nan 0.000 0.556 14 V N 0.811 120.718 119.914 -0.012 0.000 2.461 14 V HA 0.657 4.777 4.120 0.001 0.000 0.275 14 V C 0.436 176.526 176.094 -0.006 0.000 1.047 14 V CA -0.339 61.950 62.300 -0.017 0.000 0.955 14 V CB 0.791 32.598 31.823 -0.028 0.000 0.988 14 V HN 0.411 nan 8.190 nan 0.000 0.471 15 A N 3.561 126.378 122.820 -0.005 0.000 2.435 15 A HA 1.083 5.403 4.320 0.001 0.000 0.296 15 A C 0.107 177.697 177.584 0.010 0.000 1.147 15 A CA -0.148 51.891 52.037 0.003 0.000 0.775 15 A CB 2.050 21.050 19.000 -0.001 0.000 1.340 15 A HN 1.822 nan 8.150 nan 0.000 0.427 16 G N -1.405 107.403 108.800 0.014 0.000 2.359 16 G HA2 0.550 4.510 3.960 0.001 0.000 0.314 16 G HA3 0.550 4.510 3.960 0.001 0.000 0.314 16 G C -0.649 174.267 174.900 0.026 0.000 1.364 16 G CA 0.325 45.433 45.100 0.014 0.000 0.978 16 G HN 2.006 nan 8.290 nan 0.000 0.615 17 T N -1.285 113.273 114.554 0.008 0.000 2.909 17 T HA 0.757 5.108 4.350 0.001 0.000 0.299 17 T C -1.095 173.597 174.700 -0.013 0.000 1.073 17 T CA -0.614 61.496 62.100 0.017 0.000 0.999 17 T CB 1.391 70.266 68.868 0.011 0.000 1.098 17 T HN 0.961 nan 8.240 nan 0.000 0.477 18 I N 4.073 124.664 120.570 0.036 0.000 2.512 18 I HA 0.439 4.609 4.170 0.001 0.000 0.287 18 I C -0.853 175.243 176.117 -0.034 0.000 1.069 18 I CA -0.847 60.430 61.300 -0.039 0.000 1.056 18 I CB 2.040 40.115 38.000 0.125 0.000 1.229 18 I HN 0.471 nan 8.210 nan 0.000 0.429 19 L N 5.817 126.925 121.223 -0.192 0.000 2.317 19 L HA 0.601 4.942 4.340 0.001 0.000 0.281 19 L C -1.114 175.634 176.870 -0.204 0.000 1.024 19 L CA -0.575 54.233 54.840 -0.053 0.000 0.810 19 L CB 1.347 43.368 42.059 -0.064 0.000 1.240 19 L HN 0.348 nan 8.230 nan 0.000 0.427 20 F N 0.243 120.209 119.950 0.027 0.000 2.522 20 F HA 0.620 5.147 4.527 0.001 0.000 0.324 20 F C 0.300 176.114 175.800 0.023 0.000 1.077 20 F CA -0.853 57.168 58.000 0.035 0.000 0.944 20 F CB 2.189 41.214 39.000 0.041 0.000 1.175 20 F HN 0.172 nan 8.300 nan 0.000 0.468 21 T N 2.217 116.890 114.554 0.199 0.000 3.011 21 T HA 0.337 4.688 4.350 0.001 0.000 0.303 21 T C -1.512 173.251 174.700 0.104 0.000 0.997 21 T CA -0.554 61.614 62.100 0.114 0.000 1.007 21 T CB 1.151 70.057 68.868 0.063 0.000 1.017 21 T HN 0.666 nan 8.240 nan 0.000 0.443 22 Q N 3.009 122.860 119.800 0.084 0.000 2.294 22 Q HA 0.339 4.680 4.340 0.001 0.000 0.264 22 Q C -1.164 174.866 176.000 0.050 0.000 0.992 22 Q CA -0.496 55.349 55.803 0.070 0.000 0.747 22 Q CB 1.387 30.171 28.738 0.076 0.000 1.262 22 Q HN 0.575 nan 8.270 nan 0.000 0.452 23 E N 2.444 122.670 120.200 0.043 0.000 2.115 23 E HA 0.385 4.735 4.350 0.001 0.000 0.282 23 E C 0.451 177.070 176.600 0.032 0.000 0.987 23 E CA 0.522 56.942 56.400 0.033 0.000 0.797 23 E CB 1.122 30.838 29.700 0.028 0.000 1.086 23 E HN 0.943 nan 8.360 nan 0.000 0.397 24 G N 5.052 113.870 108.800 0.029 0.000 2.629 24 G HA2 -0.374 3.586 3.960 0.001 0.000 0.313 24 G HA3 -0.374 3.586 3.960 0.001 0.000 0.313 24 G C -0.134 174.786 174.900 0.035 0.000 1.217 24 G CA 0.703 45.819 45.100 0.028 0.000 0.994 24 G HN 0.717 nan 8.290 nan 0.000 0.549 25 D N 0.801 121.222 120.400 0.036 0.000 2.980 25 D HA 0.533 5.173 4.640 0.001 0.000 0.333 25 D C 0.811 177.137 176.300 0.043 0.000 1.356 25 D CA 0.421 54.447 54.000 0.044 0.000 0.847 25 D CB 0.441 41.269 40.800 0.046 0.000 1.122 25 D HN 0.683 nan 8.370 nan 0.000 0.475 26 G N 1.204 110.029 108.800 0.041 0.000 2.516 26 G HA2 0.408 4.369 3.960 0.001 0.000 0.276 26 G HA3 0.408 4.369 3.960 0.001 0.000 0.276 26 G C -2.162 172.768 174.900 0.050 0.000 1.390 26 G CA -1.105 44.019 45.100 0.040 0.000 1.050 26 G HN 0.080 nan 8.290 nan 0.000 0.519 27 P HA 0.213 nan 4.420 nan 0.000 0.276 27 P C -0.036 177.312 177.300 0.080 0.000 1.252 27 P CA -0.128 63.010 63.100 0.064 0.000 0.802 27 P CB 0.926 32.660 31.700 0.057 0.000 1.035 28 T N -0.872 113.745 114.554 0.105 0.000 2.856 28 T HA 0.290 4.641 4.350 0.001 0.000 0.292 28 T C -0.257 174.516 174.700 0.120 0.000 0.980 28 T CA -0.191 61.989 62.100 0.133 0.000 1.091 28 T CB -0.531 68.453 68.868 0.192 0.000 0.936 28 T HN 0.253 nan 8.240 nan 0.000 0.503 29 T N 4.500 119.111 114.554 0.096 0.000 2.749 29 T HA 0.455 4.806 4.350 0.001 0.000 0.287 29 T C -0.191 174.507 174.700 -0.004 0.000 0.970 29 T CA -0.617 61.512 62.100 0.048 0.000 0.980 29 T CB 0.908 69.789 68.868 0.022 0.000 0.924 29 T HN 0.780 nan 8.240 nan 0.000 0.456 30 V N 4.371 124.257 119.914 -0.046 0.000 2.347 30 V HA 0.775 4.896 4.120 0.001 0.000 0.280 30 V C 0.001 175.964 176.094 -0.218 0.000 1.021 30 V CA -0.370 61.779 62.300 -0.252 0.000 0.847 30 V CB 1.075 32.684 31.823 -0.357 0.000 0.990 30 V HN 0.958 nan 8.190 nan 0.000 0.444 31 T N 3.883 118.241 114.554 -0.326 0.000 2.797 31 T HA 0.834 5.185 4.350 0.001 0.000 0.279 31 T C 0.028 174.368 174.700 -0.601 0.000 0.991 31 T CA 0.138 61.991 62.100 -0.412 0.000 0.979 31 T CB 0.987 69.700 68.868 -0.259 0.000 0.943 31 T HN 1.343 nan 8.240 nan 0.000 0.444 32 G N 2.319 110.431 108.800 -1.147 0.000 2.519 32 G HA2 0.610 4.570 3.960 0.001 0.000 0.307 32 G HA3 0.610 4.570 3.960 0.001 0.000 0.307 32 G C -1.367 172.954 174.900 -0.965 0.000 1.266 32 G CA -0.818 43.510 45.100 -1.286 0.000 0.970 32 G HN 0.867 nan 8.290 nan 0.000 0.481 33 N N 0.339 118.776 118.700 -0.439 0.000 2.616 33 N HA 0.319 5.059 4.740 0.001 0.000 0.281 33 N C -1.130 174.331 175.510 -0.082 0.000 1.145 33 N CA -0.448 52.466 53.050 -0.227 0.000 0.919 33 N CB 1.669 40.037 38.487 -0.198 0.000 1.509 33 N HN 0.780 nan 8.380 nan 0.000 0.537 34 I N 0.012 120.575 120.570 -0.012 0.000 3.006 34 I HA 0.764 4.934 4.170 0.001 0.000 0.306 34 I C -1.135 174.981 176.117 -0.001 0.000 1.250 34 I CA -0.644 60.666 61.300 0.016 0.000 0.996 34 I CB 2.248 40.287 38.000 0.064 0.000 1.261 34 I HN 0.473 nan 8.210 nan 0.000 0.442 35 S N 1.316 117.007 115.700 -0.014 0.000 2.570 35 S HA 0.808 5.279 4.470 0.001 0.000 0.270 35 S C 0.145 174.728 174.600 -0.028 0.000 1.149 35 S CA -0.067 58.120 58.200 -0.020 0.000 0.837 35 S CB 1.334 64.526 63.200 -0.014 0.000 1.124 35 S HN 2.370 nan 8.310 nan 0.000 0.465 36 G N 0.155 108.939 108.800 -0.027 0.000 2.131 36 G HA2 -0.147 3.814 3.960 0.001 0.000 0.223 36 G HA3 -0.147 3.814 3.960 0.001 0.000 0.223 36 G C -0.454 174.419 174.900 -0.044 0.000 0.990 36 G CA 0.161 45.245 45.100 -0.026 0.000 0.671 36 G HN 0.891 nan 8.290 nan 0.000 0.521 37 L N -0.139 121.043 121.223 -0.069 0.000 2.334 37 L HA 0.540 4.880 4.340 0.001 0.000 0.273 37 L C 0.876 177.742 176.870 -0.007 0.000 1.013 37 L CA -1.135 53.632 54.840 -0.122 0.000 0.816 37 L CB 1.672 43.526 42.059 -0.342 0.000 1.278 37 L HN 0.106 nan 8.230 nan 0.000 0.431 38 K N 3.001 123.455 120.400 0.089 0.000 2.491 38 K HA 0.080 4.401 4.320 0.001 0.000 0.279 38 K C -2.235 174.487 176.600 0.203 0.000 1.026 38 K CA -1.149 55.229 56.287 0.153 0.000 1.070 38 K CB 0.515 33.139 32.500 0.207 0.000 0.887 38 K HN 0.174 nan 8.250 nan 0.000 0.481 39 P HA -0.036 nan 4.420 nan 0.000 0.269 39 P C 0.069 177.425 177.300 0.093 0.000 1.205 39 P CA 0.530 63.685 63.100 0.091 0.000 0.780 39 P CB 0.586 32.313 31.700 0.045 0.000 0.858 40 G N 0.103 108.944 108.800 0.067 0.000 2.384 40 G HA2 -0.083 3.877 3.960 0.001 0.000 0.204 40 G HA3 -0.083 3.877 3.960 0.001 0.000 0.204 40 G C -1.558 173.337 174.900 -0.007 0.000 1.237 40 G CA -0.844 44.256 45.100 -0.000 0.000 1.060 40 G HN 0.520 nan 8.290 nan 0.000 0.514 41 L N 0.789 121.941 121.223 -0.118 0.000 2.295 41 L HA 0.682 5.023 4.340 0.001 0.000 0.285 41 L C -0.220 176.475 176.870 -0.291 0.000 1.035 41 L CA -0.752 54.021 54.840 -0.112 0.000 0.806 41 L CB 1.669 43.680 42.059 -0.081 0.000 1.214 41 L HN 0.615 nan 8.230 nan 0.000 0.426 42 H N 0.848 119.897 119.070 -0.036 0.000 2.589 42 H HA 0.384 4.940 4.556 0.001 0.000 0.351 42 H C 0.364 175.696 175.328 0.008 0.000 1.074 42 H CA -0.413 55.640 56.048 0.008 0.000 1.203 42 H CB 1.901 31.663 29.762 0.000 0.000 1.558 42 H HN 0.737 nan 8.280 nan 0.000 0.522 43 G N 1.783 110.678 108.800 0.157 0.000 2.391 43 G HA2 0.168 4.129 3.960 0.001 0.000 0.234 43 G HA3 0.168 4.129 3.960 0.001 0.000 0.234 43 G C -0.969 173.930 174.900 -0.001 0.000 1.284 43 G CA 0.253 45.379 45.100 0.043 0.000 0.873 43 G HN 0.429 nan 8.290 nan 0.000 0.549 44 F N 2.154 121.724 119.950 -0.635 0.000 2.585 44 F HA 0.555 5.082 4.527 0.001 0.000 0.319 44 F C -0.440 174.998 175.800 -0.604 0.000 1.165 44 F CA -0.900 56.843 58.000 -0.429 0.000 0.949 44 F CB 1.573 40.405 39.000 -0.280 0.000 1.218 44 F HN 0.642 nan 8.300 nan 0.000 0.453 45 H N 2.731 121.665 119.070 -0.226 0.000 2.961 45 H HA 0.618 5.175 4.556 0.001 0.000 0.371 45 H C -1.346 173.868 175.328 -0.190 0.000 1.190 45 H CA -1.276 54.618 56.048 -0.256 0.000 1.138 45 H CB 2.045 31.508 29.762 -0.499 0.000 1.816 45 H HN 0.275 nan 8.280 nan 0.000 0.551 46 V N 3.107 123.031 119.914 0.017 0.000 2.368 46 V HA 0.096 4.216 4.120 0.001 0.000 0.266 46 V C 0.431 176.604 176.094 0.132 0.000 1.045 46 V CA -0.422 61.924 62.300 0.077 0.000 0.899 46 V CB -0.263 31.600 31.823 0.067 0.000 1.006 46 V HN 0.710 nan 8.190 nan 0.000 0.470 47 H N 2.992 122.112 119.070 0.084 0.000 2.581 47 H HA 0.300 4.856 4.556 0.000 0.000 0.369 47 H C 1.212 176.593 175.328 0.089 0.000 1.351 47 H CA 0.056 56.184 56.048 0.134 0.000 1.434 47 H CB 1.498 31.340 29.762 0.132 0.000 1.558 47 H HN 0.638 nan 8.280 nan 0.000 0.608 48 A N 1.627 124.580 122.820 0.222 0.000 1.970 48 A HA 0.093 4.414 4.320 0.001 0.000 0.216 48 A C 0.841 178.467 177.584 0.070 0.000 1.170 48 A CA 0.719 52.863 52.037 0.178 0.000 0.645 48 A CB 0.011 19.105 19.000 0.158 0.000 0.816 48 A HN 0.427 nan 8.150 nan 0.000 0.447 49 L N -3.222 118.045 121.223 0.072 0.000 2.279 49 L HA 0.682 5.022 4.340 0.001 0.000 0.262 49 L C 0.802 177.672 176.870 -0.001 0.000 1.019 49 L CA -0.377 54.475 54.840 0.021 0.000 0.823 49 L CB 1.839 43.915 42.059 0.029 0.000 1.358 49 L HN 0.064 nan 8.230 nan 0.000 0.432 50 G N -1.084 107.702 108.800 -0.023 0.000 4.250 50 G HA2 0.061 4.022 3.960 0.001 0.000 0.295 50 G HA3 0.061 4.022 3.960 0.001 0.000 0.295 50 G C -0.541 174.345 174.900 -0.024 0.000 1.081 50 G CA -0.082 44.999 45.100 -0.032 0.000 0.854 50 G HN 0.510 nan 8.290 nan 0.000 0.524 51 D N 0.426 120.817 120.400 -0.015 0.000 2.339 51 D HA 0.275 4.915 4.640 0.001 0.000 0.256 51 D C 0.522 176.813 176.300 -0.016 0.000 1.214 51 D CA 0.257 54.249 54.000 -0.012 0.000 0.877 51 D CB 1.378 42.175 40.800 -0.005 0.000 1.111 51 D HN -0.056 nan 8.370 nan 0.000 0.478 52 T N 1.772 116.316 114.554 -0.016 0.000 3.132 52 T HA 0.002 4.353 4.350 0.001 0.000 0.274 52 T C 1.714 176.405 174.700 -0.015 0.000 1.011 52 T CA 0.465 62.553 62.100 -0.019 0.000 0.899 52 T CB 0.206 69.062 68.868 -0.020 0.000 1.089 52 T HN 0.562 nan 8.240 nan 0.000 0.543 53 T N -0.407 114.140 114.554 -0.012 0.000 2.881 53 T HA -0.043 4.307 4.350 0.001 0.000 0.270 53 T C 1.150 175.845 174.700 -0.008 0.000 1.068 53 T CA 0.981 63.075 62.100 -0.009 0.000 1.131 53 T CB -0.205 68.659 68.868 -0.007 0.000 0.871 53 T HN 0.374 nan 8.240 nan 0.000 0.479 54 N N 0.702 119.396 118.700 -0.010 0.000 2.538 54 N HA 0.372 5.112 4.740 0.001 0.000 0.291 54 N C 1.000 176.501 175.510 -0.016 0.000 1.323 54 N CA 0.226 53.270 53.050 -0.010 0.000 0.934 54 N CB -0.115 38.368 38.487 -0.007 0.000 1.255 54 N HN 0.573 nan 8.380 nan 0.000 0.509 55 G N 0.741 109.530 108.800 -0.019 0.000 2.611 55 G HA2 -0.395 3.565 3.960 0.001 0.000 0.301 55 G HA3 -0.395 3.565 3.960 0.001 0.000 0.301 55 G C 0.970 175.846 174.900 -0.039 0.000 1.233 55 G CA 0.390 45.475 45.100 -0.026 0.000 0.993 55 G HN 0.444 nan 8.290 nan 0.000 0.553 56 c N 0.739 119.306 118.600 -0.055 0.000 2.464 56 c HA 0.186 4.757 4.570 0.001 0.000 0.278 56 c C 3.002 177.038 174.090 -0.090 0.000 1.375 56 c CA 1.458 57.732 56.329 -0.092 0.000 1.761 56 c CB -1.067 41.369 42.510 -0.122 0.000 1.944 56 c HN 0.568 nan 8.230 nan 0.000 0.509 57 M N 2.050 121.620 119.600 -0.051 0.000 2.082 57 M HA -0.153 4.327 4.480 0.001 0.000 0.258 57 M C 2.294 178.585 176.300 -0.015 0.000 1.069 57 M CA 2.168 57.452 55.300 -0.026 0.000 1.102 57 M CB -0.996 31.597 32.600 -0.011 0.000 1.336 57 M HN 0.558 nan 8.290 nan 0.000 0.404 58 S N -1.211 114.479 115.700 -0.017 0.000 2.607 58 S HA -0.029 4.441 4.470 0.001 0.000 0.224 58 S C 1.375 175.975 174.600 0.001 0.000 0.969 58 S CA 0.982 59.179 58.200 -0.005 0.000 0.927 58 S CB -1.119 62.078 63.200 -0.006 0.000 0.772 58 S HN 0.608 nan 8.310 nan 0.000 0.533 59 T N -0.957 113.590 114.554 -0.012 0.000 3.252 59 T HA 0.466 4.817 4.350 0.001 0.000 0.250 59 T C 1.240 175.994 174.700 0.089 0.000 1.123 59 T CA 0.211 62.315 62.100 0.007 0.000 1.006 59 T CB -1.046 67.789 68.868 -0.055 0.000 0.992 59 T HN 0.953 nan 8.240 nan 0.000 0.547 60 G N 2.391 111.245 108.800 0.091 0.000 2.692 60 G HA2 -0.118 3.843 3.960 0.001 0.000 0.248 60 G HA3 -0.118 3.843 3.960 0.001 0.000 0.248 60 G C -2.635 172.410 174.900 0.241 0.000 1.340 60 G CA -0.402 44.772 45.100 0.124 0.000 0.896 60 G HN 0.546 nan 8.290 nan 0.000 0.570 61 P HA 0.339 nan 4.420 nan 0.000 0.332 61 P C -0.089 177.211 177.300 -0.001 0.000 1.298 61 P CA -0.661 62.477 63.100 0.064 0.000 0.755 61 P CB 0.347 31.976 31.700 -0.119 0.000 1.465 62 H N -1.334 117.506 119.070 -0.384 0.000 2.815 62 H HA 0.044 4.600 4.556 0.001 0.000 0.350 62 H C -0.053 175.167 175.328 -0.180 0.000 1.080 62 H CA -0.647 55.160 56.048 -0.400 0.000 1.433 62 H CB -0.126 29.414 29.762 -0.369 0.000 1.432 62 H HN 0.247 nan 8.280 nan 0.000 0.592 63 F N 3.629 123.548 119.950 -0.051 0.000 2.546 63 F HA -0.070 4.457 4.527 0.000 0.000 0.388 63 F C 0.183 175.960 175.800 -0.038 0.000 1.051 63 F CA -0.313 57.671 58.000 -0.027 0.000 1.130 63 F CB -0.263 38.740 39.000 0.006 0.000 1.044 63 F HN 0.453 nan 8.300 nan 0.000 0.553 64 N N 8.250 126.779 118.700 -0.285 0.000 2.765 64 N HA 0.322 5.062 4.740 0.001 0.000 0.277 64 N C -1.834 173.489 175.510 -0.311 0.000 1.750 64 N CA -1.743 51.113 53.050 -0.323 0.000 0.827 64 N CB 0.495 38.807 38.487 -0.292 0.000 1.200 64 N HN 0.271 nan 8.380 nan 0.000 0.494 65 P HA -0.069 nan 4.420 nan 0.000 0.218 65 P C 0.767 177.970 177.300 -0.163 0.000 1.149 65 P CA 0.733 63.677 63.100 -0.259 0.000 0.817 65 P CB 0.295 31.810 31.700 -0.309 0.000 0.785 66 A N -0.315 122.380 122.820 -0.209 0.000 2.238 66 A HA 0.381 4.702 4.320 0.001 0.000 0.208 66 A C 1.606 179.149 177.584 -0.068 0.000 1.177 66 A CA 0.655 52.614 52.037 -0.129 0.000 0.804 66 A CB -1.399 17.516 19.000 -0.142 0.000 0.823 66 A HN 0.269 nan 8.150 nan 0.000 0.482 67 G N 0.022 108.787 108.800 -0.059 0.000 2.305 67 G HA2 -0.265 3.696 3.960 0.001 0.000 0.287 67 G HA3 -0.265 3.696 3.960 0.001 0.000 0.287 67 G C 0.175 175.080 174.900 0.009 0.000 1.036 67 G CA 0.774 45.861 45.100 -0.021 0.000 0.887 67 G HN 0.496 nan 8.290 nan 0.000 0.505 68 K N -0.318 120.106 120.400 0.041 0.000 2.267 68 K HA 0.490 4.811 4.320 0.001 0.000 0.236 68 K C 0.651 177.309 176.600 0.096 0.000 1.030 68 K CA -0.708 55.603 56.287 0.040 0.000 0.930 68 K CB 1.171 33.669 32.500 -0.004 0.000 1.182 68 K HN 0.430 nan 8.250 nan 0.000 0.474 69 E N 0.493 120.693 120.200 -0.000 0.000 2.312 69 E HA 0.051 4.401 4.350 0.001 0.000 0.259 69 E C -0.497 175.917 176.600 -0.311 0.000 1.122 69 E CA -0.412 55.970 56.400 -0.031 0.000 0.922 69 E CB 0.573 30.252 29.700 -0.034 0.000 1.109 69 E HN 0.353 nan 8.360 nan 0.000 0.442 70 H N -0.658 118.117 119.070 -0.492 0.000 2.815 70 H HA 0.347 4.904 4.556 0.001 0.000 0.350 70 H C -0.117 175.008 175.328 -0.337 0.000 1.080 70 H CA 0.941 56.547 56.048 -0.736 0.000 1.433 70 H CB 0.591 30.153 29.762 -0.334 0.000 1.432 70 H HN 0.494 nan 8.280 nan 0.000 0.592 71 G N 1.706 109.977 108.800 -0.881 0.000 2.749 71 G HA2 0.392 4.352 3.960 0.001 0.000 0.300 71 G HA3 0.392 4.352 3.960 0.001 0.000 0.300 71 G C -1.056 173.527 174.900 -0.529 0.000 1.352 71 G CA -0.376 44.419 45.100 -0.509 0.000 0.789 71 G HN 0.827 nan 8.290 nan 0.000 0.509 72 S N -0.238 115.316 115.700 -0.243 0.000 2.672 72 S HA 0.575 5.045 4.470 0.001 0.000 0.276 72 S C -1.390 173.150 174.600 -0.100 0.000 1.207 72 S CA -0.886 57.233 58.200 -0.136 0.000 1.002 72 S CB 2.366 65.529 63.200 -0.063 0.000 0.998 72 S HN 0.291 nan 8.310 nan 0.000 0.542 73 P HA -0.036 nan 4.420 nan 0.000 0.221 73 P C 0.780 178.070 177.300 -0.017 0.000 1.145 73 P CA 1.043 64.136 63.100 -0.013 0.000 0.795 73 P CB 0.079 31.794 31.700 0.026 0.000 0.775 74 E N -0.370 119.815 120.200 -0.025 0.000 2.442 74 E HA 0.011 4.362 4.350 0.001 0.000 0.195 74 E C 0.552 177.133 176.600 -0.033 0.000 1.030 74 E CA 0.139 56.526 56.400 -0.021 0.000 0.869 74 E CB -0.416 29.274 29.700 -0.016 0.000 0.857 74 E HN 0.181 nan 8.360 nan 0.000 0.505 75 D N 0.182 120.550 120.400 -0.053 0.000 2.313 75 D HA 0.005 4.645 4.640 0.001 0.000 0.247 75 D C 0.720 176.985 176.300 -0.059 0.000 1.094 75 D CA 0.005 53.968 54.000 -0.061 0.000 0.925 75 D CB 1.171 41.915 40.800 -0.093 0.000 1.188 75 D HN 0.093 nan 8.370 nan 0.000 0.430 76 E N 0.291 120.461 120.200 -0.050 0.000 2.152 76 E HA -0.054 4.296 4.350 0.001 0.000 0.192 76 E C -0.002 176.562 176.600 -0.062 0.000 0.983 76 E CA 0.730 57.101 56.400 -0.048 0.000 0.818 76 E CB 0.340 30.018 29.700 -0.036 0.000 0.758 76 E HN 0.323 nan 8.360 nan 0.000 0.467 77 T N 1.700 116.211 114.554 -0.071 0.000 2.727 77 T HA 0.310 4.661 4.350 0.001 0.000 0.295 77 T C -0.080 174.528 174.700 -0.154 0.000 0.915 77 T CA 0.093 62.136 62.100 -0.094 0.000 1.066 77 T CB 0.730 69.549 68.868 -0.081 0.000 0.891 77 T HN 0.028 nan 8.240 nan 0.000 0.516 78 R N 2.310 122.700 120.500 -0.183 0.000 3.513 78 R HA 0.081 4.422 4.340 0.001 0.000 0.243 78 R C -1.231 174.971 176.300 -0.162 0.000 1.033 78 R CA -0.657 55.305 56.100 -0.230 0.000 1.083 78 R CB 1.074 31.294 30.300 -0.133 0.000 1.246 78 R HN 0.799 nan 8.270 nan 0.000 0.526 79 H N 1.083 120.107 119.070 -0.077 0.000 2.607 79 H HA 0.256 4.813 4.556 0.000 0.000 0.367 79 H C 1.210 176.492 175.328 -0.077 0.000 1.181 79 H CA 0.161 56.173 56.048 -0.060 0.000 1.402 79 H CB 1.414 31.199 29.762 0.038 0.000 1.474 79 H HN 0.768 nan 8.280 nan 0.000 0.596 80 A N 2.047 124.864 122.820 -0.006 0.000 1.902 80 A HA -0.111 4.209 4.320 0.001 0.000 0.217 80 A C 2.428 180.089 177.584 0.128 0.000 1.181 80 A CA 1.494 53.507 52.037 -0.041 0.000 0.623 80 A CB -1.071 17.730 19.000 -0.332 0.000 0.818 80 A HN 0.879 nan 8.150 nan 0.000 0.443 81 G N -0.518 108.393 108.800 0.185 0.000 2.776 81 G HA2 0.035 3.995 3.960 0.001 0.000 0.209 81 G HA3 0.035 3.995 3.960 0.001 0.000 0.209 81 G C -0.247 174.727 174.900 0.124 0.000 1.145 81 G CA 0.256 45.476 45.100 0.200 0.000 0.791 81 G HN 0.376 nan 8.290 nan 0.000 0.530 82 D N 0.856 121.339 120.400 0.137 0.000 2.435 82 D HA 0.186 4.827 4.640 0.001 0.000 0.230 82 D C 0.685 177.057 176.300 0.121 0.000 1.215 82 D CA -0.309 53.786 54.000 0.158 0.000 0.947 82 D CB 1.467 42.272 40.800 0.008 0.000 1.048 82 D HN -0.094 nan 8.370 nan 0.000 0.512 83 L N 1.351 122.651 121.223 0.127 0.000 2.628 83 L HA 0.233 4.574 4.340 0.001 0.000 0.229 83 L C 1.662 178.598 176.870 0.110 0.000 1.137 83 L CA 0.237 55.159 54.840 0.136 0.000 0.909 83 L CB -0.892 41.291 42.059 0.207 0.000 1.137 83 L HN 0.578 nan 8.230 nan 0.000 0.470 84 G N 0.541 109.383 108.800 0.071 0.000 2.498 84 G HA2 -0.297 3.663 3.960 0.001 0.000 0.251 84 G HA3 -0.297 3.663 3.960 0.001 0.000 0.251 84 G C 0.006 174.905 174.900 -0.002 0.000 1.170 84 G CA -0.055 45.073 45.100 0.047 0.000 0.944 84 G HN 0.407 nan 8.290 nan 0.000 0.567 85 N N 0.243 118.927 118.700 -0.027 0.000 2.370 85 N HA 0.666 5.406 4.740 0.001 0.000 0.303 85 N C 0.042 175.452 175.510 -0.167 0.000 1.103 85 N CA -0.250 52.761 53.050 -0.064 0.000 0.848 85 N CB 1.903 40.366 38.487 -0.040 0.000 1.235 85 N HN 0.859 nan 8.380 nan 0.000 0.496 86 I N -2.182 118.236 120.570 -0.253 0.000 2.562 86 I HA 0.580 4.751 4.170 0.001 0.000 0.301 86 I C -0.618 175.386 176.117 -0.190 0.000 1.003 86 I CA -0.645 60.395 61.300 -0.433 0.000 1.127 86 I CB 2.038 39.419 38.000 -1.032 0.000 1.304 86 I HN 0.219 nan 8.210 nan 0.000 0.446 87 T N 4.904 119.369 114.554 -0.148 0.000 2.753 87 T HA 0.381 4.731 4.350 0.001 0.000 0.297 87 T C -0.041 174.653 174.700 -0.010 0.000 0.981 87 T CA -0.334 61.739 62.100 -0.045 0.000 0.956 87 T CB 1.013 69.860 68.868 -0.034 0.000 0.936 87 T HN 0.390 nan 8.240 nan 0.000 0.463 88 V N 3.910 123.855 119.914 0.051 0.000 2.461 88 V HA 0.528 4.648 4.120 0.001 0.000 0.275 88 V C 1.146 177.266 176.094 0.043 0.000 1.047 88 V CA -0.510 61.824 62.300 0.056 0.000 0.955 88 V CB 1.217 33.096 31.823 0.094 0.000 0.988 88 V HN 0.979 nan 8.190 nan 0.000 0.471 89 G N 2.537 111.353 108.800 0.027 0.000 2.580 89 G HA2 0.235 4.195 3.960 0.001 0.000 0.278 89 G HA3 0.235 4.195 3.960 0.001 0.000 0.278 89 G C 0.423 175.336 174.900 0.021 0.000 1.212 89 G CA -0.299 44.813 45.100 0.020 0.000 0.939 89 G HN 0.709 nan 8.290 nan 0.000 0.513 90 D N -0.328 120.082 120.400 0.016 0.000 2.190 90 D HA -0.124 4.516 4.640 0.001 0.000 0.200 90 D C 1.926 178.234 176.300 0.013 0.000 0.992 90 D CA 1.646 55.655 54.000 0.015 0.000 0.854 90 D CB 0.090 40.896 40.800 0.010 0.000 0.936 90 D HN 0.539 nan 8.370 nan 0.000 0.462 91 D N -1.441 118.964 120.400 0.010 0.000 2.349 91 D HA 0.122 4.762 4.640 0.001 0.000 0.224 91 D C 1.364 177.667 176.300 0.006 0.000 1.029 91 D CA 0.697 54.701 54.000 0.006 0.000 0.879 91 D CB -0.243 40.559 40.800 0.003 0.000 0.906 91 D HN 0.196 nan 8.370 nan 0.000 0.528 92 G N -1.192 107.614 108.800 0.009 0.000 2.132 92 G HA2 -0.219 3.741 3.960 0.001 0.000 0.234 92 G HA3 -0.219 3.741 3.960 0.001 0.000 0.234 92 G C 0.176 175.070 174.900 -0.009 0.000 0.989 92 G CA 0.241 45.343 45.100 0.003 0.000 0.676 92 G HN 0.509 nan 8.290 nan 0.000 0.522 93 T N 0.304 114.857 114.554 -0.001 0.000 2.856 93 T HA 0.799 5.149 4.350 0.001 0.000 0.283 93 T C 0.034 174.743 174.700 0.014 0.000 1.008 93 T CA 0.610 62.710 62.100 0.000 0.000 0.997 93 T CB 1.613 70.480 68.868 -0.001 0.000 0.992 93 T HN 1.496 nan 8.240 nan 0.000 0.454 94 A N 1.351 124.192 122.820 0.035 0.000 2.475 94 A HA 0.740 5.060 4.320 0.001 0.000 0.301 94 A C -0.772 176.888 177.584 0.126 0.000 1.059 94 A CA -0.708 51.386 52.037 0.097 0.000 0.710 94 A CB 1.365 20.427 19.000 0.103 0.000 1.288 94 A HN 0.952 nan 8.150 nan 0.000 0.408 95 C N 3.400 122.787 119.300 0.146 0.000 3.027 95 C HA 0.739 5.199 4.460 0.001 0.000 0.350 95 C C -1.356 173.633 174.990 -0.002 0.000 1.042 95 C CA -0.940 58.060 59.018 -0.030 0.000 1.350 95 C CB -1.603 26.109 27.740 -0.047 0.000 1.809 95 C HN 1.021 nan 8.230 nan 0.000 0.513 96 F N 2.198 122.069 119.950 -0.132 0.000 2.654 96 F HA 0.940 5.467 4.527 0.001 0.000 0.334 96 F C -0.220 175.510 175.800 -0.117 0.000 1.078 96 F CA -1.102 56.821 58.000 -0.129 0.000 0.986 96 F CB 1.349 40.239 39.000 -0.183 0.000 1.362 96 F HN 0.238 nan 8.300 nan 0.000 0.498 97 T N 2.166 116.783 114.554 0.106 0.000 3.109 97 T HA 0.588 4.939 4.350 0.001 0.000 0.311 97 T C -1.043 173.727 174.700 0.117 0.000 1.011 97 T CA -0.331 61.785 62.100 0.027 0.000 1.026 97 T CB 1.091 69.949 68.868 -0.016 0.000 1.047 97 T HN 0.584 nan 8.240 nan 0.000 0.448 98 I N 2.885 123.534 120.570 0.132 0.000 2.436 98 I HA 0.523 4.693 4.170 0.001 0.000 0.289 98 I C -0.553 175.621 176.117 0.094 0.000 1.010 98 I CA -1.219 60.160 61.300 0.133 0.000 1.098 98 I CB 2.143 40.267 38.000 0.206 0.000 1.266 98 I HN 0.271 nan 8.210 nan 0.000 0.434 99 V N 4.639 124.599 119.914 0.076 0.000 2.370 99 V HA 0.420 4.540 4.120 0.001 0.000 0.283 99 V C -0.665 175.476 176.094 0.078 0.000 1.023 99 V CA -0.300 62.043 62.300 0.071 0.000 0.857 99 V CB 1.589 33.442 31.823 0.049 0.000 0.985 99 V HN 0.710 nan 8.190 nan 0.000 0.443 100 D N 2.626 123.083 120.400 0.094 0.000 2.581 100 D HA 0.446 5.086 4.640 0.001 0.000 0.232 100 D C 0.387 176.741 176.300 0.090 0.000 1.143 100 D CA -0.622 53.434 54.000 0.093 0.000 0.881 100 D CB 2.334 43.206 40.800 0.120 0.000 1.500 100 D HN 0.303 nan 8.370 nan 0.000 0.458 101 K N 0.373 120.816 120.400 0.072 0.000 2.360 101 K HA 0.127 4.448 4.320 0.001 0.000 0.196 101 K C 0.552 177.191 176.600 0.064 0.000 1.049 101 K CA 0.304 56.627 56.287 0.061 0.000 1.049 101 K CB 0.555 33.078 32.500 0.038 0.000 0.881 101 K HN 0.444 nan 8.250 nan 0.000 0.542 102 Q N 0.551 120.397 119.800 0.076 0.000 2.219 102 Q HA 0.183 4.523 4.340 0.001 0.000 0.209 102 Q C 0.353 176.453 176.000 0.168 0.000 0.854 102 Q CA 0.047 55.895 55.803 0.075 0.000 0.960 102 Q CB 0.528 29.278 28.738 0.021 0.000 1.116 102 Q HN 0.263 nan 8.270 nan 0.000 0.500 103 I N -1.470 119.212 120.570 0.188 0.000 2.934 103 I HA 0.419 4.590 4.170 0.001 0.000 0.312 103 I C -2.561 173.654 176.117 0.163 0.000 1.342 103 I CA -2.423 59.011 61.300 0.223 0.000 0.946 103 I CB 0.399 38.536 38.000 0.228 0.000 2.034 103 I HN -0.251 nan 8.210 nan 0.000 0.604 104 P HA -0.002 nan 4.420 nan 0.000 0.269 104 P C 0.188 177.521 177.300 0.055 0.000 1.215 104 P CA -0.167 63.001 63.100 0.113 0.000 0.780 104 P CB 1.893 33.674 31.700 0.135 0.000 0.898 105 L N 0.963 122.211 121.223 0.041 0.000 2.554 105 L HA 0.154 4.494 4.340 0.001 0.000 0.225 105 L C 1.329 178.195 176.870 -0.007 0.000 1.104 105 L CA 1.173 56.011 54.840 -0.003 0.000 0.866 105 L CB -0.958 41.112 42.059 0.019 0.000 1.047 105 L HN 0.521 nan 8.230 nan 0.000 0.468 106 T N -3.548 111.016 114.554 0.017 0.000 2.916 106 T HA 0.783 5.134 4.350 0.001 0.000 0.292 106 T C 0.245 174.957 174.700 0.019 0.000 1.055 106 T CA -0.343 61.764 62.100 0.011 0.000 1.009 106 T CB 2.481 71.358 68.868 0.015 0.000 1.118 106 T HN 0.349 nan 8.240 nan 0.000 0.497 107 G N 2.219 111.020 108.800 0.001 0.000 2.660 107 G HA2 -0.054 3.907 3.960 0.001 0.000 0.215 107 G HA3 -0.054 3.907 3.960 0.001 0.000 0.215 107 G C -2.245 172.635 174.900 -0.033 0.000 1.345 107 G CA -0.233 44.862 45.100 -0.009 0.000 0.877 107 G HN 0.745 nan 8.290 nan 0.000 0.549 108 P HA 0.117 nan 4.420 nan 0.000 0.222 108 P C 0.933 178.093 177.300 -0.233 0.000 1.153 108 P CA 1.476 64.463 63.100 -0.189 0.000 0.798 108 P CB -0.104 31.419 31.700 -0.295 0.000 0.796 109 H N -1.623 117.520 119.070 0.122 0.000 2.517 109 H HA 0.246 4.802 4.556 0.001 0.000 0.282 109 H C 0.566 176.012 175.328 0.196 0.000 1.023 109 H CA -0.332 55.872 56.048 0.259 0.000 1.169 109 H CB -0.081 29.824 29.762 0.238 0.000 1.454 109 H HN -0.006 nan 8.280 nan 0.000 0.556 110 S N 1.312 117.066 115.700 0.089 0.000 2.558 110 S HA -0.040 4.431 4.470 0.001 0.000 0.293 110 S C 1.527 175.987 174.600 -0.234 0.000 1.292 110 S CA -0.274 57.902 58.200 -0.039 0.000 1.063 110 S CB 0.144 63.310 63.200 -0.056 0.000 0.831 110 S HN 0.592 nan 8.310 nan 0.000 0.499 111 I N 3.500 123.903 120.570 -0.278 0.000 3.793 111 I HA 0.325 4.496 4.170 0.001 0.000 0.315 111 I C 0.048 175.950 176.117 -0.358 0.000 1.275 111 I CA -0.338 60.697 61.300 -0.443 0.000 1.214 111 I CB 0.012 37.776 38.000 -0.393 0.000 1.018 111 I HN 0.394 nan 8.210 nan 0.000 0.439 112 I N 3.942 124.356 120.570 -0.260 0.000 2.668 112 I HA 0.095 4.266 4.170 0.001 0.000 0.285 112 I C 1.439 177.450 176.117 -0.177 0.000 1.168 112 I CA 1.504 62.678 61.300 -0.210 0.000 1.424 112 I CB -0.042 37.875 38.000 -0.139 0.000 1.377 112 I HN 0.629 nan 8.210 nan 0.000 0.560 113 G N 6.291 114.994 108.800 -0.161 0.000 2.176 113 G HA2 -0.206 3.754 3.960 0.001 0.000 0.232 113 G HA3 -0.206 3.754 3.960 0.001 0.000 0.232 113 G C 0.489 175.314 174.900 -0.124 0.000 0.986 113 G CA -0.419 44.608 45.100 -0.121 0.000 0.643 113 G HN 0.560 nan 8.290 nan 0.000 0.522 114 R N 0.061 120.458 120.500 -0.171 0.000 2.797 114 R HA 0.821 5.162 4.340 0.001 0.000 0.251 114 R C 0.048 176.280 176.300 -0.113 0.000 1.107 114 R CA -0.066 55.940 56.100 -0.156 0.000 1.084 114 R CB 1.415 31.560 30.300 -0.260 0.000 1.205 114 R HN 0.510 nan 8.270 nan 0.000 0.515 115 A N 0.722 123.512 122.820 -0.050 0.000 2.340 115 A HA 0.563 4.884 4.320 0.001 0.000 0.331 115 A C -0.346 177.248 177.584 0.017 0.000 1.140 115 A CA -0.729 51.294 52.037 -0.023 0.000 0.801 115 A CB 1.175 20.161 19.000 -0.023 0.000 1.234 115 A HN 0.432 nan 8.150 nan 0.000 0.469 116 V N 0.015 119.943 119.914 0.024 0.000 2.617 116 V HA 0.762 4.882 4.120 0.001 0.000 0.298 116 V C -0.200 175.904 176.094 0.017 0.000 1.048 116 V CA -0.667 61.637 62.300 0.006 0.000 0.964 116 V CB 1.011 32.848 31.823 0.023 0.000 1.004 116 V HN 0.614 nan 8.190 nan 0.000 0.466 117 V N 3.978 123.904 119.914 0.020 0.000 2.623 117 V HA 0.503 4.623 4.120 0.001 0.000 0.304 117 V C -0.195 175.961 176.094 0.102 0.000 1.054 117 V CA -0.602 61.690 62.300 -0.012 0.000 0.882 117 V CB 1.803 33.499 31.823 -0.211 0.000 1.002 117 V HN 0.911 nan 8.190 nan 0.000 0.424 118 V N 4.602 124.581 119.914 0.108 0.000 2.539 118 V HA 0.591 4.712 4.120 0.001 0.000 0.292 118 V C -0.364 175.741 176.094 0.019 0.000 1.045 118 V CA -0.035 62.382 62.300 0.194 0.000 0.945 118 V CB 1.353 33.296 31.823 0.200 0.000 0.993 118 V HN 0.907 nan 8.190 nan 0.000 0.464 119 H N 4.116 123.309 119.070 0.206 0.000 2.567 119 H HA 0.523 5.079 4.556 0.000 0.000 0.345 119 H C 0.962 176.450 175.328 0.265 0.000 1.169 119 H CA 0.007 56.182 56.048 0.211 0.000 1.227 119 H CB 2.307 32.210 29.762 0.235 0.000 1.607 119 H HN 0.819 nan 8.280 nan 0.000 0.534 120 A N 1.971 124.970 122.820 0.298 0.000 1.902 120 A HA -0.098 4.222 4.320 0.001 0.000 0.217 120 A C 0.388 178.056 177.584 0.140 0.000 1.181 120 A CA 1.360 53.546 52.037 0.249 0.000 0.623 120 A CB 0.023 19.108 19.000 0.142 0.000 0.818 120 A HN 0.651 nan 8.150 nan 0.000 0.443 121 D N -1.962 118.490 120.400 0.086 0.000 2.497 121 D HA 0.471 5.111 4.640 0.001 0.000 0.243 121 D C -2.985 173.280 176.300 -0.057 0.000 1.039 121 D CA -1.867 52.101 54.000 -0.053 0.000 1.052 121 D CB 0.133 40.921 40.800 -0.021 0.000 1.344 121 D HN -0.157 nan 8.370 nan 0.000 0.553 122 P HA 0.019 nan 4.420 nan 0.000 0.266 122 P C -0.326 176.978 177.300 0.007 0.000 1.195 122 P CA 0.082 63.152 63.100 -0.051 0.000 0.768 122 P CB 0.431 32.099 31.700 -0.053 0.000 0.838 123 D N 2.258 122.689 120.400 0.051 0.000 2.343 123 D HA -0.017 4.623 4.640 0.001 0.000 0.255 123 D C 0.809 177.166 176.300 0.097 0.000 1.187 123 D CA 0.111 54.182 54.000 0.120 0.000 0.875 123 D CB 0.338 41.283 40.800 0.241 0.000 1.136 123 D HN 0.218 nan 8.370 nan 0.000 0.469 124 D N 2.933 123.383 120.400 0.084 0.000 2.190 124 D HA -0.168 4.472 4.640 0.001 0.000 0.200 124 D C 1.214 177.572 176.300 0.097 0.000 0.992 124 D CA 0.482 54.525 54.000 0.073 0.000 0.854 124 D CB 0.101 40.943 40.800 0.069 0.000 0.936 124 D HN 0.352 nan 8.370 nan 0.000 0.462 125 L N -2.144 119.184 121.223 0.175 0.000 4.429 125 L HA -0.229 4.112 4.340 0.001 0.000 0.422 125 L C 1.391 178.308 176.870 0.079 0.000 1.149 125 L CA 1.368 56.270 54.840 0.103 0.000 0.972 125 L CB -2.111 39.967 42.059 0.031 0.000 2.059 125 L HN 0.288 nan 8.230 nan 0.000 0.870 126 G N -2.208 106.707 108.800 0.192 0.000 2.176 126 G HA2 -0.292 3.668 3.960 0.001 0.000 0.232 126 G HA3 -0.292 3.668 3.960 0.001 0.000 0.232 126 G C 0.794 175.733 174.900 0.066 0.000 0.986 126 G CA 0.338 45.522 45.100 0.141 0.000 0.643 126 G HN 0.240 nan 8.290 nan 0.000 0.522 127 K N 0.724 121.158 120.400 0.057 0.000 2.478 127 K HA 0.393 4.714 4.320 0.001 0.000 0.205 127 K C 1.255 177.877 176.600 0.037 0.000 1.033 127 K CA 0.419 56.727 56.287 0.034 0.000 1.091 127 K CB 0.738 33.251 32.500 0.022 0.000 0.844 127 K HN 0.504 nan 8.250 nan 0.000 0.507 128 G N -0.817 108.013 108.800 0.050 0.000 2.537 128 G HA2 0.377 4.337 3.960 0.001 0.000 0.297 128 G HA3 0.377 4.337 3.960 0.001 0.000 0.297 128 G C 0.875 175.813 174.900 0.062 0.000 1.310 128 G CA -0.289 44.843 45.100 0.054 0.000 1.027 128 G HN 0.092 nan 8.290 nan 0.000 0.505 129 G N -1.736 107.105 108.800 0.068 0.000 2.679 129 G HA2 -0.014 3.947 3.960 0.001 0.000 0.212 129 G HA3 -0.014 3.947 3.960 0.001 0.000 0.212 129 G C 0.753 175.682 174.900 0.049 0.000 1.137 129 G CA 0.233 45.360 45.100 0.045 0.000 0.787 129 G HN 0.565 nan 8.290 nan 0.000 0.534 130 H N 0.320 119.387 119.070 -0.005 0.000 2.547 130 H HA 0.228 4.785 4.556 0.001 0.000 0.362 130 H C 1.030 176.350 175.328 -0.013 0.000 1.181 130 H CA -0.382 55.661 56.048 -0.009 0.000 1.376 130 H CB 1.279 31.035 29.762 -0.010 0.000 1.488 130 H HN -0.053 nan 8.280 nan 0.000 0.583 131 E N 2.745 122.878 120.200 -0.112 0.000 2.204 131 E HA -0.094 4.257 4.350 0.001 0.000 0.195 131 E C 1.884 178.577 176.600 0.156 0.000 0.990 131 E CA 0.649 57.061 56.400 0.019 0.000 0.821 131 E CB 0.159 29.817 29.700 -0.070 0.000 0.750 131 E HN 0.588 nan 8.360 nan 0.000 0.477 132 L N -0.171 121.265 121.223 0.354 0.000 2.554 132 L HA 0.071 4.412 4.340 0.001 0.000 0.225 132 L C 2.078 178.943 176.870 -0.007 0.000 1.104 132 L CA -0.029 54.871 54.840 0.099 0.000 0.866 132 L CB 0.090 42.150 42.059 0.001 0.000 1.047 132 L HN -0.055 nan 8.230 nan 0.000 0.468 133 S N 0.818 116.549 115.700 0.051 0.000 2.378 133 S HA -0.261 4.210 4.470 0.001 0.000 0.229 133 S C 1.699 176.311 174.600 0.021 0.000 1.052 133 S CA 1.740 59.953 58.200 0.023 0.000 1.084 133 S CB -0.163 63.081 63.200 0.074 0.000 0.950 133 S HN 0.399 nan 8.310 nan 0.000 0.440 134 K N 0.766 121.186 120.400 0.032 0.000 2.458 134 K HA 0.142 4.463 4.320 0.001 0.000 0.194 134 K C 1.684 178.314 176.600 0.050 0.000 1.024 134 K CA 0.639 56.955 56.287 0.048 0.000 1.108 134 K CB 0.237 32.755 32.500 0.029 0.000 0.846 134 K HN 0.461 nan 8.250 nan 0.000 0.518 135 S N -1.568 114.126 115.700 -0.009 0.000 2.670 135 S HA -0.034 4.436 4.470 0.001 0.000 0.241 135 S C 1.624 176.105 174.600 -0.199 0.000 1.077 135 S CA 0.384 58.581 58.200 -0.005 0.000 0.899 135 S CB 0.405 63.580 63.200 -0.041 0.000 0.835 135 S HN 0.171 nan 8.310 nan 0.000 0.481 136 T N -2.864 111.426 114.554 -0.440 0.000 3.080 136 T HA 0.466 4.817 4.350 0.001 0.000 0.280 136 T C 1.509 175.701 174.700 -0.847 0.000 0.926 136 T CA 0.917 62.592 62.100 -0.709 0.000 0.883 136 T CB 0.039 68.651 68.868 -0.426 0.000 1.194 136 T HN 1.336 nan 8.240 nan 0.000 0.541 137 G N 2.681 111.028 108.800 -0.755 0.000 2.187 137 G HA2 -0.398 3.563 3.960 0.001 0.000 0.261 137 G HA3 -0.398 3.563 3.960 0.001 0.000 0.261 137 G C 0.391 175.191 174.900 -0.167 0.000 1.000 137 G CA 0.799 45.732 45.100 -0.279 0.000 0.718 137 G HN 1.363 nan 8.290 nan 0.000 0.519 138 N N -2.054 116.508 118.700 -0.230 0.000 2.727 138 N HA -0.123 4.618 4.740 0.001 0.000 0.249 138 N C 1.278 176.691 175.510 -0.162 0.000 1.048 138 N CA 2.024 54.928 53.050 -0.244 0.000 0.714 138 N CB -1.154 37.111 38.487 -0.370 0.000 0.959 138 N HN 1.612 nan 8.380 nan 0.000 0.544 139 A N -0.094 122.651 122.820 -0.126 0.000 2.238 139 A HA 0.522 4.842 4.320 0.001 0.000 0.208 139 A C 1.749 179.382 177.584 0.083 0.000 1.177 139 A CA 1.241 53.254 52.037 -0.039 0.000 0.804 139 A CB -0.624 18.319 19.000 -0.095 0.000 0.823 139 A HN 1.662 nan 8.150 nan 0.000 0.482 140 G N -1.254 107.583 108.800 0.062 0.000 2.598 140 G HA2 0.156 4.116 3.960 0.001 0.000 0.244 140 G HA3 0.156 4.116 3.960 0.001 0.000 0.244 140 G C 0.583 175.643 174.900 0.266 0.000 1.302 140 G CA -0.234 44.935 45.100 0.115 0.000 0.903 140 G HN 1.500 nan 8.290 nan 0.000 0.575 141 G N -0.549 108.357 108.800 0.176 0.000 2.554 141 G HA2 0.460 4.420 3.960 0.001 0.000 0.238 141 G HA3 0.460 4.420 3.960 0.001 0.000 0.238 141 G C 0.404 175.335 174.900 0.050 0.000 1.259 141 G CA 0.019 45.192 45.100 0.122 0.000 0.843 141 G HN 0.728 nan 8.290 nan 0.000 0.582 142 R N 1.141 121.595 120.500 -0.077 0.000 2.325 142 R HA 0.146 4.487 4.340 0.001 0.000 0.323 142 R C 1.326 177.544 176.300 -0.137 0.000 1.177 142 R CA -0.165 55.773 56.100 -0.269 0.000 1.018 142 R CB 0.350 30.503 30.300 -0.246 0.000 1.070 142 R HN 0.680 nan 8.270 nan 0.000 0.495 143 I N -1.270 119.237 120.570 -0.104 0.000 3.427 143 I HA 0.331 4.502 4.170 0.001 0.000 0.288 143 I C 0.508 176.602 176.117 -0.038 0.000 1.249 143 I CA 0.082 61.360 61.300 -0.036 0.000 1.421 143 I CB 0.474 38.480 38.000 0.009 0.000 1.086 143 I HN 0.320 nan 8.210 nan 0.000 0.448 144 A N 0.671 123.462 122.820 -0.050 0.000 2.605 144 A HA 0.727 5.047 4.320 0.001 0.000 0.294 144 A C -0.904 176.666 177.584 -0.023 0.000 1.062 144 A CA -0.166 51.859 52.037 -0.021 0.000 0.682 144 A CB 0.982 19.987 19.000 0.008 0.000 1.278 144 A HN 0.614 nan 8.150 nan 0.000 0.410 145 c N -0.785 117.810 118.600 -0.008 0.000 3.303 145 c HA 1.013 5.583 4.570 0.001 0.000 0.340 145 c C -0.026 174.075 174.090 0.017 0.000 1.274 145 c CA -0.020 56.307 56.329 -0.004 0.000 1.234 145 c CB 1.193 43.662 42.510 -0.068 0.000 1.532 145 c HN 2.491 nan 8.230 nan 0.000 0.483 146 G N 0.569 109.389 108.800 0.033 0.000 2.718 146 G HA2 0.666 4.627 3.960 0.001 0.000 0.295 146 G HA3 0.666 4.627 3.960 0.001 0.000 0.295 146 G C -1.326 173.586 174.900 0.021 0.000 1.421 146 G CA -0.859 44.261 45.100 0.033 0.000 0.902 146 G HN 1.019 nan 8.290 nan 0.000 0.501 147 I N 0.910 121.480 120.570 -0.000 0.000 2.575 147 I HA 0.193 4.363 4.170 0.001 0.000 0.285 147 I C 0.264 176.359 176.117 -0.035 0.000 1.085 147 I CA -0.278 61.005 61.300 -0.029 0.000 1.403 147 I CB 1.260 39.239 38.000 -0.034 0.000 1.409 147 I HN 0.220 nan 8.210 nan 0.000 0.557 148 I N 5.619 126.127 120.570 -0.103 0.000 2.311 148 I HA 0.147 4.317 4.170 0.001 0.000 0.297 148 I C 1.012 177.054 176.117 -0.125 0.000 1.131 148 I CA 0.040 61.239 61.300 -0.169 0.000 1.289 148 I CB -0.118 37.626 38.000 -0.427 0.000 1.446 148 I HN 0.640 nan 8.210 nan 0.000 0.524 149 G N 6.663 115.430 108.800 -0.055 0.000 2.444 149 G HA2 0.357 4.317 3.960 0.001 0.000 0.268 149 G HA3 0.357 4.317 3.960 0.001 0.000 0.268 149 G C -0.295 174.585 174.900 -0.033 0.000 1.203 149 G CA -0.656 44.422 45.100 -0.037 0.000 0.835 149 G HN 0.472 nan 8.290 nan 0.000 0.543 150 L N 0.998 122.202 121.223 -0.032 0.000 2.410 150 L HA 0.244 4.584 4.340 0.001 0.000 0.273 150 L C 0.420 177.289 176.870 -0.001 0.000 1.152 150 L CA -0.029 54.798 54.840 -0.022 0.000 0.855 150 L CB 1.105 43.150 42.059 -0.023 0.000 1.129 150 L HN 0.596 nan 8.230 nan 0.000 0.463 151 Q N 2.410 122.217 119.800 0.012 0.000 2.297 151 Q HA 0.553 4.893 4.340 0.001 0.000 0.268 151 Q C -0.285 175.724 176.000 0.016 0.000 1.045 151 Q CA -0.594 55.221 55.803 0.020 0.000 0.861 151 Q CB 2.092 30.854 28.738 0.039 0.000 1.344 151 Q HN 0.796 nan 8.270 nan 0.000 0.452 152 G N 0.000 108.808 108.800 0.013 0.000 5.446 152 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 152 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 152 G CA 0.000 45.106 45.100 0.010 0.000 0.502 152 G HN 0.000 nan 8.290 nan 0.000 0.925