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 1j7d_1_A DATA FIRST_RESID 6 DATA SEQUENCE GVKVPRNFRL LEELEEGQKG VGDGTVSWGL EDDEDMTLTR WTGMIIGPPR DATA SEQUENCE TNYENRIYSL KVECGPKYPE APPSVRFVTK INMNGINNSS GMVDARSIPV DATA SEQUENCE LAKWQNSYSI KVVLQELRRL MMSKENMKLP QPPEGQTYNN 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 6 G C 0.000 174.886 174.900 -0.023 0.000 0.946 6 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 7 V N 1.188 121.090 119.914 -0.021 0.000 2.886 7 V HA -0.059 4.067 4.120 0.009 0.000 0.294 7 V C 0.779 176.862 176.094 -0.019 0.000 1.219 7 V CA 1.034 63.322 62.300 -0.020 0.000 1.334 7 V CB 0.255 32.064 31.823 -0.023 0.000 0.828 7 V HN 0.373 nan 8.190 nan 0.000 0.480 8 K N 3.704 124.096 120.400 -0.012 0.000 2.156 8 K HA 0.647 4.972 4.320 0.009 0.000 0.254 8 K C -0.889 175.717 176.600 0.010 0.000 0.950 8 K CA -0.728 55.555 56.287 -0.007 0.000 0.849 8 K CB 1.914 34.413 32.500 -0.003 0.000 1.100 8 K HN 0.490 nan 8.250 nan 0.000 0.434 9 V N 5.241 125.169 119.914 0.022 0.000 2.394 9 V HA 0.252 4.377 4.120 0.009 0.000 0.282 9 V C -2.122 174.036 176.094 0.106 0.000 1.031 9 V CA -1.924 60.413 62.300 0.062 0.000 0.881 9 V CB 1.008 32.873 31.823 0.070 0.000 0.982 9 V HN 0.784 nan 8.190 nan 0.000 0.451 10 P HA 0.113 nan 4.420 nan 0.000 0.267 10 P C 0.930 178.342 177.300 0.187 0.000 1.200 10 P CA -0.173 63.043 63.100 0.193 0.000 0.772 10 P CB 0.589 32.471 31.700 0.304 0.000 0.855 11 R N 2.874 123.455 120.500 0.135 0.000 2.136 11 R HA -0.301 4.044 4.340 0.009 0.000 0.242 11 R C 1.447 177.832 176.300 0.142 0.000 1.131 11 R CA 2.245 58.435 56.100 0.150 0.000 0.937 11 R CB -0.549 29.837 30.300 0.144 0.000 0.863 11 R HN 0.441 nan 8.270 nan 0.000 0.435 12 N N -0.216 118.511 118.700 0.045 0.000 2.149 12 N HA -0.174 4.571 4.740 0.009 0.000 0.188 12 N C 1.632 177.039 175.510 -0.171 0.000 1.019 12 N CA 1.502 54.491 53.050 -0.102 0.000 0.857 12 N CB -0.410 37.909 38.487 -0.280 0.000 0.997 12 N HN 0.243 nan 8.380 nan 0.000 0.426 13 F N 0.877 120.888 119.950 0.102 0.000 2.367 13 F HA 0.056 4.588 4.527 0.008 0.000 0.298 13 F C 2.398 178.263 175.800 0.108 0.000 1.094 13 F CA 0.327 58.383 58.000 0.094 0.000 1.409 13 F CB -0.174 38.865 39.000 0.066 0.000 1.064 13 F HN -0.049 nan 8.300 nan 0.000 0.528 14 R N 1.120 121.771 120.500 0.251 0.000 2.075 14 R HA -0.078 4.268 4.340 0.009 0.000 0.232 14 R C 1.826 178.254 176.300 0.213 0.000 1.126 14 R CA 1.613 57.832 56.100 0.198 0.000 0.963 14 R CB -1.069 29.322 30.300 0.152 0.000 0.858 14 R HN 0.318 nan 8.270 nan 0.000 0.435 15 L N 0.123 121.489 121.223 0.238 0.000 2.131 15 L HA -0.105 4.240 4.340 0.009 0.000 0.210 15 L C 2.389 179.455 176.870 0.327 0.000 1.092 15 L CA 0.951 55.962 54.840 0.285 0.000 0.759 15 L CB -0.426 41.840 42.059 0.346 0.000 0.903 15 L HN 0.234 nan 8.230 nan 0.000 0.435 16 L N -0.349 121.014 121.223 0.234 0.000 2.083 16 L HA -0.228 4.117 4.340 0.009 0.000 0.209 16 L C 2.532 179.544 176.870 0.236 0.000 1.083 16 L CA 1.473 56.442 54.840 0.215 0.000 0.752 16 L CB -0.316 41.842 42.059 0.165 0.000 0.899 16 L HN 0.364 nan 8.230 nan 0.000 0.433 17 E N -0.235 120.100 120.200 0.224 0.000 2.051 17 E HA -0.232 4.123 4.350 0.009 0.000 0.192 17 E C 1.988 178.727 176.600 0.232 0.000 0.991 17 E CA 1.141 57.660 56.400 0.199 0.000 0.799 17 E CB -0.009 29.791 29.700 0.166 0.000 0.748 17 E HN 0.516 nan 8.360 nan 0.000 0.449 18 E N 0.511 120.856 120.200 0.242 0.000 2.204 18 E HA -0.179 4.176 4.350 0.009 0.000 0.194 18 E C 2.109 179.020 176.600 0.518 0.000 0.989 18 E CA 0.406 56.982 56.400 0.293 0.000 0.824 18 E CB -0.012 29.689 29.700 0.002 0.000 0.756 18 E HN 0.114 nan 8.360 nan 0.000 0.477 19 L N 1.572 123.113 121.223 0.531 0.000 2.027 19 L HA -0.169 4.176 4.340 0.009 0.000 0.206 19 L C 2.065 179.097 176.870 0.270 0.000 1.074 19 L CA 1.776 56.942 54.840 0.543 0.000 0.745 19 L CB -0.171 42.129 42.059 0.402 0.000 0.898 19 L HN -0.064 nan 8.230 nan 0.000 0.433 20 E N -0.196 120.133 120.200 0.214 0.000 2.077 20 E HA -0.282 4.073 4.350 0.009 0.000 0.193 20 E C 2.087 178.750 176.600 0.105 0.000 0.989 20 E CA 1.473 57.950 56.400 0.129 0.000 0.800 20 E CB -0.206 29.568 29.700 0.123 0.000 0.746 20 E HN 0.677 nan 8.360 nan 0.000 0.452 21 E N 0.199 120.511 120.200 0.187 0.000 2.106 21 E HA -0.124 4.231 4.350 0.009 0.000 0.192 21 E C 2.113 178.701 176.600 -0.021 0.000 0.984 21 E CA 1.013 57.532 56.400 0.197 0.000 0.806 21 E CB -0.190 29.746 29.700 0.393 0.000 0.750 21 E HN 0.247 nan 8.360 nan 0.000 0.458 22 G N 0.500 109.195 108.800 -0.174 0.000 2.422 22 G HA2 -0.294 3.671 3.960 0.009 0.000 0.218 22 G HA3 -0.294 3.671 3.960 0.009 0.000 0.218 22 G C 1.431 175.995 174.900 -0.560 0.000 1.146 22 G CA 0.707 45.152 45.100 -1.091 0.000 0.769 22 G HN 0.285 nan 8.290 nan 0.000 0.547 23 Q N -0.203 119.458 119.800 -0.233 0.000 2.172 23 Q HA 0.039 4.384 4.340 0.009 0.000 0.200 23 Q C 2.436 178.361 176.000 -0.124 0.000 0.964 23 Q CA 0.860 56.574 55.803 -0.148 0.000 0.855 23 Q CB 0.015 28.715 28.738 -0.062 0.000 0.918 23 Q HN 0.411 nan 8.270 nan 0.000 0.444 24 K N -0.227 120.112 120.400 -0.102 0.000 2.305 24 K HA 0.084 4.409 4.320 0.009 0.000 0.199 24 K C 0.615 177.164 176.600 -0.085 0.000 1.047 24 K CA 0.469 56.720 56.287 -0.060 0.000 0.976 24 K CB 0.285 32.779 32.500 -0.011 0.000 0.765 24 K HN 0.243 nan 8.250 nan 0.000 0.474 25 G N 1.211 109.907 108.800 -0.174 0.000 2.785 25 G HA2 -0.188 3.777 3.960 0.009 0.000 0.685 25 G HA3 -0.188 3.777 3.960 0.009 0.000 0.685 25 G C -0.429 174.448 174.900 -0.038 0.000 1.480 25 G CA -0.384 44.613 45.100 -0.172 0.000 0.915 25 G HN 0.251 nan 8.290 nan 0.000 0.576 26 V N -0.257 119.676 119.914 0.032 0.000 3.040 26 V HA 1.014 5.139 4.120 0.009 0.000 0.312 26 V C 1.627 177.775 176.094 0.091 0.000 1.115 26 V CA 0.404 62.770 62.300 0.111 0.000 0.998 26 V CB 1.026 32.991 31.823 0.237 0.000 1.042 26 V HN 3.057 nan 8.190 nan 0.000 0.433 27 G N 2.976 111.821 108.800 0.076 0.000 2.661 27 G HA2 -0.370 3.595 3.960 0.009 0.000 0.327 27 G HA3 -0.370 3.595 3.960 0.009 0.000 0.327 27 G C 0.329 175.257 174.900 0.048 0.000 1.320 27 G CA 1.316 46.452 45.100 0.059 0.000 0.997 27 G HN 1.821 nan 8.290 nan 0.000 0.543 28 D N 0.759 121.188 120.400 0.049 0.000 2.319 28 D HA 0.391 5.037 4.640 0.009 0.000 0.230 28 D C 1.745 178.071 176.300 0.043 0.000 1.094 28 D CA 1.067 55.091 54.000 0.041 0.000 0.856 28 D CB -0.462 40.362 40.800 0.040 0.000 0.915 28 D HN 2.030 nan 8.370 nan 0.000 0.517 29 G N 0.469 109.300 108.800 0.051 0.000 2.166 29 G HA2 -0.378 3.588 3.960 0.009 0.000 0.260 29 G HA3 -0.378 3.588 3.960 0.009 0.000 0.260 29 G C 1.135 176.073 174.900 0.063 0.000 0.986 29 G CA 1.039 46.167 45.100 0.046 0.000 0.683 29 G HN 0.572 nan 8.290 nan 0.000 0.527 30 T N -2.619 111.980 114.554 0.076 0.000 3.072 30 T HA 0.350 4.706 4.350 0.009 0.000 0.266 30 T C 1.014 175.778 174.700 0.107 0.000 1.127 30 T CA 1.282 63.432 62.100 0.084 0.000 1.107 30 T CB 0.129 69.042 68.868 0.076 0.000 0.910 30 T HN 1.747 nan 8.240 nan 0.000 0.513 31 V N -2.617 117.378 119.914 0.134 0.000 2.925 31 V HA 0.900 5.025 4.120 0.009 0.000 0.311 31 V C -0.785 175.459 176.094 0.250 0.000 1.104 31 V CA -0.893 61.517 62.300 0.183 0.000 0.954 31 V CB 1.916 33.847 31.823 0.181 0.000 1.022 31 V HN 0.206 nan 8.190 nan 0.000 0.427 32 S N 2.586 118.454 115.700 0.281 0.000 2.570 32 S HA 0.935 5.411 4.470 0.009 0.000 0.270 32 S C -1.909 172.910 174.600 0.366 0.000 1.149 32 S CA -0.235 58.080 58.200 0.192 0.000 0.837 32 S CB 1.882 65.089 63.200 0.012 0.000 1.124 32 S HN 1.862 nan 8.310 nan 0.000 0.465 33 W N 0.996 122.347 121.300 0.086 0.000 3.248 33 W HA 0.818 5.483 4.660 0.008 0.000 0.311 33 W C -0.518 176.146 176.519 0.243 0.000 1.258 33 W CA -0.549 56.886 57.345 0.149 0.000 1.191 33 W CB 0.542 30.069 29.460 0.111 0.000 1.389 33 W HN 0.977 nan 8.180 nan 0.000 0.561 34 G N 1.017 110.082 108.800 0.443 0.000 2.576 34 G HA2 0.504 4.469 3.960 0.009 0.000 0.290 34 G HA3 0.504 4.469 3.960 0.009 0.000 0.290 34 G C -2.043 172.901 174.900 0.072 0.000 1.442 34 G CA -1.379 43.871 45.100 0.250 0.000 0.792 34 G HN 0.814 nan 8.290 nan 0.000 0.491 35 L N 0.800 121.791 121.223 -0.387 0.000 2.453 35 L HA 0.159 4.504 4.340 0.009 0.000 0.272 35 L C 1.808 178.487 176.870 -0.319 0.000 1.182 35 L CA -0.011 54.412 54.840 -0.694 0.000 0.858 35 L CB 1.485 43.138 42.059 -0.678 0.000 1.120 35 L HN 0.990 nan 8.230 nan 0.000 0.474 36 E N 1.598 121.628 120.200 -0.284 0.000 2.107 36 E HA -0.153 4.202 4.350 0.009 0.000 0.191 36 E C -0.000 176.518 176.600 -0.136 0.000 0.982 36 E CA 0.734 57.050 56.400 -0.139 0.000 0.809 36 E CB 0.408 30.052 29.700 -0.094 0.000 0.756 36 E HN 0.555 nan 8.360 nan 0.000 0.459 37 D N 0.472 120.764 120.400 -0.179 0.000 2.471 37 D HA -0.015 4.631 4.640 0.009 0.000 0.245 37 D C -0.242 175.962 176.300 -0.161 0.000 1.116 37 D CA -0.507 53.410 54.000 -0.138 0.000 0.853 37 D CB 1.275 42.006 40.800 -0.116 0.000 1.123 37 D HN 0.073 nan 8.370 nan 0.000 0.540 38 D N 2.478 122.801 120.400 -0.129 0.000 2.392 38 D HA -0.141 4.504 4.640 0.009 0.000 0.228 38 D C 0.216 176.455 176.300 -0.103 0.000 1.003 38 D CA 0.708 54.634 54.000 -0.123 0.000 0.917 38 D CB 0.125 40.870 40.800 -0.091 0.000 0.890 38 D HN 0.578 nan 8.370 nan 0.000 0.532 39 E N -0.310 119.832 120.200 -0.096 0.000 2.660 39 E HA 0.028 4.384 4.350 0.009 0.000 0.216 39 E C -0.490 176.061 176.600 -0.081 0.000 0.986 39 E CA -0.333 56.021 56.400 -0.076 0.000 1.037 39 E CB 0.398 30.064 29.700 -0.057 0.000 1.041 39 E HN 0.077 nan 8.360 nan 0.000 0.480 40 D N 1.162 121.496 120.400 -0.111 0.000 2.435 40 D HA 0.080 4.725 4.640 0.009 0.000 0.230 40 D C 0.920 177.158 176.300 -0.102 0.000 1.215 40 D CA 0.048 53.983 54.000 -0.109 0.000 0.947 40 D CB 0.498 41.211 40.800 -0.145 0.000 1.048 40 D HN 0.019 nan 8.370 nan 0.000 0.512 41 M N 1.419 120.976 119.600 -0.072 0.000 2.460 41 M HA -0.098 4.387 4.480 0.009 0.000 0.263 41 M C 1.842 178.110 176.300 -0.053 0.000 1.071 41 M CA 1.114 56.377 55.300 -0.061 0.000 1.096 41 M CB -0.121 32.451 32.600 -0.048 0.000 1.408 41 M HN 0.414 nan 8.290 nan 0.000 0.463 42 T N -1.948 112.578 114.554 -0.047 0.000 3.113 42 T HA 0.121 4.476 4.350 0.009 0.000 0.256 42 T C 0.961 175.662 174.700 0.000 0.000 1.131 42 T CA -0.100 61.986 62.100 -0.023 0.000 1.074 42 T CB -0.477 68.382 68.868 -0.016 0.000 0.944 42 T HN 0.492 nan 8.240 nan 0.000 0.516 43 L N 0.979 122.179 121.223 -0.038 0.000 3.781 43 L HA -0.245 4.100 4.340 0.009 0.000 0.426 43 L C 1.309 178.260 176.870 0.135 0.000 1.197 43 L CA 0.556 55.386 54.840 -0.015 0.000 0.907 43 L CB -2.767 39.378 42.059 0.144 0.000 1.812 43 L HN 0.378 nan 8.230 nan 0.000 0.956 44 T N -2.024 112.545 114.554 0.026 0.000 2.901 44 T HA 0.029 4.384 4.350 0.009 0.000 0.252 44 T C 1.038 175.811 174.700 0.123 0.000 1.035 44 T CA 0.794 62.944 62.100 0.083 0.000 1.142 44 T CB 0.064 68.943 68.868 0.019 0.000 0.869 44 T HN 0.340 nan 8.240 nan 0.000 0.442 45 R N 0.530 121.010 120.500 -0.034 0.000 2.229 45 R HA 0.375 4.720 4.340 0.009 0.000 0.328 45 R C -1.517 174.702 176.300 -0.134 0.000 1.009 45 R CA -0.429 55.663 56.100 -0.012 0.000 0.864 45 R CB 0.737 31.007 30.300 -0.050 0.000 1.085 45 R HN 0.251 nan 8.270 nan 0.000 0.453 46 W N 0.701 121.973 121.300 -0.047 0.000 2.781 46 W HA 0.366 5.032 4.660 0.010 0.000 0.345 46 W C -0.176 176.343 176.519 0.000 0.000 1.085 46 W CA -0.607 56.734 57.345 -0.008 0.000 1.198 46 W CB 1.769 31.232 29.460 0.006 0.000 1.423 46 W HN 0.265 nan 8.180 nan 0.000 0.532 47 T N 1.737 116.442 114.554 0.253 0.000 2.767 47 T HA 0.629 4.984 4.350 0.009 0.000 0.284 47 T C 0.122 174.953 174.700 0.220 0.000 0.973 47 T CA -0.439 61.759 62.100 0.162 0.000 0.996 47 T CB 0.924 69.849 68.868 0.095 0.000 0.927 47 T HN 0.597 nan 8.240 nan 0.000 0.456 48 G N 2.239 111.122 108.800 0.139 0.000 2.432 48 G HA2 0.709 4.674 3.960 0.009 0.000 0.331 48 G HA3 0.709 4.674 3.960 0.009 0.000 0.331 48 G C -1.162 173.797 174.900 0.098 0.000 1.170 48 G CA -0.693 44.490 45.100 0.139 0.000 0.943 48 G HN 0.681 nan 8.290 nan 0.000 0.483 49 M N 1.776 121.454 119.600 0.130 0.000 2.326 49 M HA 0.639 5.125 4.480 0.009 0.000 0.292 49 M C -1.915 174.465 176.300 0.133 0.000 1.081 49 M CA -0.735 54.636 55.300 0.118 0.000 0.919 49 M CB 1.994 34.657 32.600 0.105 0.000 1.634 49 M HN 0.384 nan 8.290 nan 0.000 0.451 50 I N 5.397 126.067 120.570 0.165 0.000 2.499 50 I HA 0.385 4.560 4.170 0.009 0.000 0.288 50 I C -0.723 175.544 176.117 0.249 0.000 1.048 50 I CA -0.907 60.502 61.300 0.183 0.000 1.062 50 I CB 2.166 40.265 38.000 0.165 0.000 1.238 50 I HN 0.569 nan 8.210 nan 0.000 0.426 51 I N 4.885 125.565 120.570 0.184 0.000 2.352 51 I HA 0.208 4.383 4.170 0.009 0.000 0.290 51 I C 1.134 177.387 176.117 0.227 0.000 1.036 51 I CA -0.077 61.331 61.300 0.180 0.000 1.336 51 I CB 0.652 38.722 38.000 0.116 0.000 1.407 51 I HN 0.625 nan 8.210 nan 0.000 0.497 52 G N 9.082 118.083 108.800 0.335 0.000 2.265 52 G HA2 0.200 4.165 3.960 0.009 0.000 0.240 52 G HA3 0.200 4.165 3.960 0.009 0.000 0.240 52 G C -2.324 172.712 174.900 0.226 0.000 1.270 52 G CA -0.437 44.882 45.100 0.366 0.000 0.901 52 G HN 0.436 nan 8.290 nan 0.000 0.507 53 P HA 0.175 nan 4.420 nan 0.000 0.271 53 P C -2.443 174.938 177.300 0.135 0.000 1.218 53 P CA -1.378 61.803 63.100 0.135 0.000 0.780 53 P CB 0.958 32.721 31.700 0.106 0.000 0.901 54 P HA 0.038 nan 4.420 nan 0.000 0.269 54 P C 0.038 177.379 177.300 0.069 0.000 1.215 54 P CA 0.182 63.328 63.100 0.076 0.000 0.780 54 P CB 0.316 32.050 31.700 0.057 0.000 0.898 55 R N -1.894 118.638 120.500 0.053 0.000 3.651 55 R HA -0.107 4.239 4.340 0.009 0.000 0.292 55 R C 0.321 176.646 176.300 0.041 0.000 1.161 55 R CA 1.281 57.405 56.100 0.039 0.000 0.787 55 R CB -2.712 27.608 30.300 0.034 0.000 1.249 55 R HN 0.850 nan 8.270 nan 0.000 0.476 56 T N -5.005 109.581 114.554 0.054 0.000 2.865 56 T HA 0.377 4.732 4.350 0.009 0.000 0.294 56 T C 0.500 175.177 174.700 -0.037 0.000 1.119 56 T CA -1.067 61.053 62.100 0.034 0.000 1.007 56 T CB 1.590 70.559 68.868 0.169 0.000 1.225 56 T HN -0.076 nan 8.240 nan 0.000 0.515 57 N N -0.434 118.138 118.700 -0.214 0.000 2.571 57 N HA 0.070 4.815 4.740 0.009 0.000 0.189 57 N C 0.346 175.717 175.510 -0.231 0.000 1.154 57 N CA 0.504 53.400 53.050 -0.257 0.000 0.907 57 N CB -0.494 37.786 38.487 -0.346 0.000 0.977 57 N HN 0.603 nan 8.380 nan 0.000 0.449 58 Y N 0.767 121.123 120.300 0.093 0.000 2.462 58 Y HA 0.112 4.662 4.550 0.001 0.000 0.261 58 Y C 0.787 176.807 175.900 0.201 0.000 1.146 58 Y CA -0.575 57.642 58.100 0.196 0.000 1.283 58 Y CB -0.402 38.142 38.460 0.140 0.000 1.090 58 Y HN 0.104 nan 8.280 nan 0.000 0.526 59 E N 1.083 121.419 120.200 0.226 0.000 2.437 59 E HA -0.112 4.243 4.350 0.009 0.000 0.263 59 E C -0.153 176.519 176.600 0.120 0.000 1.030 59 E CA 0.483 56.980 56.400 0.161 0.000 0.934 59 E CB -0.052 29.707 29.700 0.098 0.000 0.943 59 E HN 0.518 nan 8.360 nan 0.000 0.444 60 N N 0.903 119.662 118.700 0.099 0.000 2.741 60 N HA -0.221 4.524 4.740 0.009 0.000 0.250 60 N C -1.058 174.471 175.510 0.030 0.000 1.115 60 N CA 0.689 53.773 53.050 0.056 0.000 0.724 60 N CB -0.678 37.831 38.487 0.037 0.000 1.090 60 N HN 0.533 nan 8.380 nan 0.000 0.558 61 R N 0.389 120.914 120.500 0.042 0.000 2.686 61 R HA 0.577 4.922 4.340 0.009 0.000 0.286 61 R C -0.578 175.628 176.300 -0.157 0.000 0.969 61 R CA -0.740 55.298 56.100 -0.104 0.000 0.898 61 R CB 1.797 31.978 30.300 -0.198 0.000 1.183 61 R HN 0.058 nan 8.270 nan 0.000 0.456 62 I N 3.211 123.649 120.570 -0.219 0.000 2.321 62 I HA 0.268 4.443 4.170 0.009 0.000 0.291 62 I C -0.798 175.168 176.117 -0.250 0.000 0.998 62 I CA -0.649 60.580 61.300 -0.119 0.000 1.227 62 I CB 0.763 38.738 38.000 -0.041 0.000 1.368 62 I HN 0.394 nan 8.210 nan 0.000 0.466 63 Y N 4.123 124.499 120.300 0.126 0.000 2.330 63 Y HA 0.339 4.896 4.550 0.011 0.000 0.336 63 Y C 0.551 176.518 175.900 0.111 0.000 1.036 63 Y CA -0.271 57.936 58.100 0.178 0.000 1.125 63 Y CB 1.687 40.334 38.460 0.312 0.000 1.194 63 Y HN 0.430 nan 8.280 nan 0.000 0.469 64 S N 4.046 119.874 115.700 0.213 0.000 2.525 64 S HA 0.783 5.258 4.470 0.009 0.000 0.290 64 S C -0.942 173.706 174.600 0.081 0.000 1.152 64 S CA -0.571 57.699 58.200 0.118 0.000 1.072 64 S CB 0.814 64.067 63.200 0.088 0.000 1.027 64 S HN 0.403 nan 8.310 nan 0.000 0.500 65 L N 2.085 123.300 121.223 -0.014 0.000 2.359 65 L HA 0.587 4.932 4.340 0.009 0.000 0.256 65 L C -0.470 176.382 176.870 -0.030 0.000 1.026 65 L CA -0.607 54.164 54.840 -0.115 0.000 0.828 65 L CB 1.469 43.318 42.059 -0.349 0.000 1.406 65 L HN 0.415 nan 8.230 nan 0.000 0.413 66 K N 0.646 121.026 120.400 -0.033 0.000 2.323 66 K HA 0.758 5.083 4.320 0.009 0.000 0.259 66 K C -1.559 175.031 176.600 -0.016 0.000 0.947 66 K CA -0.660 55.632 56.287 0.008 0.000 0.819 66 K CB 2.285 34.796 32.500 0.018 0.000 1.109 66 K HN 0.256 nan 8.250 nan 0.000 0.429 67 V N 2.665 122.596 119.914 0.028 0.000 2.448 67 V HA 0.237 4.363 4.120 0.009 0.000 0.295 67 V C -0.606 175.501 176.094 0.022 0.000 1.025 67 V CA -0.776 61.511 62.300 -0.021 0.000 0.859 67 V CB 1.573 33.360 31.823 -0.060 0.000 0.988 67 V HN 0.725 nan 8.190 nan 0.000 0.431 68 E N 3.364 123.533 120.200 -0.052 0.000 2.129 68 E HA 0.433 4.788 4.350 0.009 0.000 0.268 68 E C -1.184 175.333 176.600 -0.138 0.000 0.900 68 E CA -0.347 56.030 56.400 -0.038 0.000 0.755 68 E CB 1.123 30.800 29.700 -0.038 0.000 1.117 68 E HN 0.736 nan 8.360 nan 0.000 0.410 69 C N 5.435 124.648 119.300 -0.146 0.000 2.203 69 C HA 0.607 5.072 4.460 0.009 0.000 0.325 69 C C 1.005 175.943 174.990 -0.087 0.000 1.156 69 C CA -0.617 58.202 59.018 -0.332 0.000 1.597 69 C CB -0.473 26.883 27.740 -0.641 0.000 2.148 69 C HN 0.875 nan 8.230 nan 0.000 0.472 70 G N 3.987 112.765 108.800 -0.037 0.000 2.631 70 G HA2 0.278 4.243 3.960 0.009 0.000 0.271 70 G HA3 0.278 4.243 3.960 0.009 0.000 0.271 70 G C -1.369 173.569 174.900 0.063 0.000 1.302 70 G CA -0.521 44.586 45.100 0.012 0.000 1.002 70 G HN 0.423 nan 8.290 nan 0.000 0.519 71 P HA -0.015 nan 4.420 nan 0.000 0.219 71 P C 1.338 178.680 177.300 0.070 0.000 1.146 71 P CA 1.315 64.447 63.100 0.054 0.000 0.808 71 P CB 0.200 31.919 31.700 0.032 0.000 0.779 72 K N -2.601 117.838 120.400 0.065 0.000 2.374 72 K HA 0.043 4.369 4.320 0.009 0.000 0.196 72 K C 0.342 176.990 176.600 0.081 0.000 1.023 72 K CA -0.367 55.955 56.287 0.058 0.000 1.103 72 K CB -0.124 32.393 32.500 0.027 0.000 0.848 72 K HN 0.163 nan 8.250 nan 0.000 0.528 73 Y N 2.904 123.197 120.300 -0.012 0.000 2.411 73 Y HA 0.022 4.577 4.550 0.007 0.000 0.333 73 Y C -1.784 174.153 175.900 0.062 0.000 1.186 73 Y CA -1.778 56.322 58.100 0.000 0.000 1.381 73 Y CB 0.871 39.307 38.460 -0.039 0.000 1.273 73 Y HN -0.035 nan 8.280 nan 0.000 0.546 74 P HA 0.016 nan 4.420 nan 0.000 0.261 74 P C 0.264 177.549 177.300 -0.025 0.000 1.352 74 P CA 0.456 63.095 63.100 -0.768 0.000 0.891 74 P CB 0.553 31.790 31.700 -0.773 0.000 1.383 75 E N 0.661 120.863 120.200 0.002 0.000 2.106 75 E HA -0.009 4.346 4.350 0.009 0.000 0.192 75 E C 1.069 177.774 176.600 0.175 0.000 0.984 75 E CA 0.628 57.079 56.400 0.085 0.000 0.806 75 E CB -0.105 29.616 29.700 0.035 0.000 0.750 75 E HN 0.269 nan 8.360 nan 0.000 0.458 76 A N 2.091 124.932 122.820 0.034 0.000 2.340 76 A HA 0.494 4.819 4.320 0.009 0.000 0.331 76 A C -2.456 174.766 177.584 -0.603 0.000 1.140 76 A CA -1.687 50.268 52.037 -0.138 0.000 0.801 76 A CB 1.043 19.994 19.000 -0.082 0.000 1.234 76 A HN -0.153 nan 8.150 nan 0.000 0.469 77 P HA 0.245 nan 4.420 nan 0.000 0.272 77 P C -2.652 174.224 177.300 -0.707 0.000 1.230 77 P CA -0.820 61.270 63.100 -1.684 0.000 0.788 77 P CB 0.167 31.232 31.700 -1.059 0.000 0.949 78 P HA 0.164 nan 4.420 nan 0.000 0.278 78 P C -0.434 176.711 177.300 -0.258 0.000 1.266 78 P CA -0.298 62.604 63.100 -0.330 0.000 0.807 78 P CB 0.668 32.137 31.700 -0.385 0.000 1.094 79 S N -0.413 115.180 115.700 -0.179 0.000 2.554 79 S HA 0.478 4.953 4.470 0.009 0.000 0.278 79 S C -0.125 174.408 174.600 -0.112 0.000 1.242 79 S CA -0.481 57.645 58.200 -0.124 0.000 1.051 79 S CB 0.604 63.752 63.200 -0.087 0.000 0.986 79 S HN 0.241 nan 8.310 nan 0.000 0.502 80 V N 3.657 123.516 119.914 -0.091 0.000 2.841 80 V HA 0.698 4.823 4.120 0.009 0.000 0.310 80 V C -0.498 175.559 176.094 -0.062 0.000 1.090 80 V CA -1.017 61.226 62.300 -0.094 0.000 0.930 80 V CB 2.023 33.778 31.823 -0.114 0.000 1.014 80 V HN 0.970 nan 8.190 nan 0.000 0.425 81 R N 2.376 122.834 120.500 -0.070 0.000 2.626 81 R HA 0.657 5.002 4.340 0.009 0.000 0.274 81 R C -1.908 174.387 176.300 -0.007 0.000 1.031 81 R CA -0.676 55.420 56.100 -0.007 0.000 0.898 81 R CB 1.488 31.784 30.300 -0.007 0.000 1.222 81 R HN 0.380 nan 8.270 nan 0.000 0.455 82 F N 1.671 121.641 119.950 0.033 0.000 2.399 82 F HA 0.213 4.745 4.527 0.007 0.000 0.342 82 F C 1.321 177.281 175.800 0.267 0.000 1.106 82 F CA -0.151 57.943 58.000 0.158 0.000 1.196 82 F CB 1.789 40.931 39.000 0.237 0.000 1.163 82 F HN 0.318 nan 8.300 nan 0.000 0.547 83 V N 0.457 120.608 119.914 0.395 0.000 2.492 83 V HA -0.055 4.070 4.120 0.009 0.000 0.241 83 V C 0.815 177.119 176.094 0.351 0.000 1.041 83 V CA 0.873 63.379 62.300 0.343 0.000 1.057 83 V CB -0.313 31.619 31.823 0.182 0.000 0.711 83 V HN 0.728 nan 8.190 nan 0.000 0.468 84 T N 2.448 117.211 114.554 0.348 0.000 2.888 84 T HA 0.128 4.483 4.350 0.009 0.000 0.301 84 T C 0.123 174.981 174.700 0.264 0.000 1.001 84 T CA 0.062 62.311 62.100 0.247 0.000 1.147 84 T CB 0.240 69.285 68.868 0.295 0.000 0.931 84 T HN 0.281 nan 8.240 nan 0.000 0.541 85 K N 2.819 123.154 120.400 -0.109 0.000 2.401 85 K HA 0.452 4.777 4.320 0.009 0.000 0.278 85 K C -0.233 176.435 176.600 0.114 0.000 1.018 85 K CA -0.033 56.067 56.287 -0.312 0.000 0.981 85 K CB 0.685 32.888 32.500 -0.495 0.000 0.933 85 K HN 0.527 nan 8.250 nan 0.000 0.477 86 I N 1.671 122.333 120.570 0.153 0.000 2.841 86 I HA 0.184 4.359 4.170 0.009 0.000 0.298 86 I C -1.626 174.517 176.117 0.043 0.000 1.304 86 I CA -0.864 60.479 61.300 0.071 0.000 1.019 86 I CB 2.217 40.004 38.000 -0.354 0.000 1.282 86 I HN 0.508 nan 8.210 nan 0.000 0.432 87 N N 8.395 127.144 118.700 0.082 0.000 2.469 87 N HA 0.584 5.329 4.740 0.009 0.000 0.253 87 N C -1.249 174.311 175.510 0.083 0.000 0.970 87 N CA -0.246 52.837 53.050 0.055 0.000 0.940 87 N CB 1.722 40.231 38.487 0.038 0.000 1.128 87 N HN 0.626 nan 8.380 nan 0.000 0.503 88 M N 1.675 121.273 119.600 -0.004 0.000 2.365 88 M HA 0.305 4.790 4.480 0.009 0.000 0.288 88 M C -1.501 174.777 176.300 -0.036 0.000 1.152 88 M CA -0.659 54.634 55.300 -0.012 0.000 0.948 88 M CB 1.615 34.093 32.600 -0.204 0.000 1.729 88 M HN 0.220 nan 8.290 nan 0.000 0.487 89 N N 1.967 120.664 118.700 -0.006 0.000 2.412 89 N HA 0.217 4.962 4.740 0.009 0.000 0.254 89 N C 0.811 176.310 175.510 -0.018 0.000 1.232 89 N CA 2.031 55.076 53.050 -0.008 0.000 0.880 89 N CB 0.975 39.464 38.487 0.004 0.000 1.076 89 N HN 0.999 nan 8.380 nan 0.000 0.458 90 G N 1.273 110.065 108.800 -0.013 0.000 2.213 90 G HA2 -0.253 3.712 3.960 0.009 0.000 0.236 90 G HA3 -0.253 3.712 3.960 0.009 0.000 0.236 90 G C -0.142 174.754 174.900 -0.007 0.000 0.991 90 G CA -0.289 44.807 45.100 -0.006 0.000 0.629 90 G HN 0.492 nan 8.290 nan 0.000 0.517 91 I N 1.743 122.293 120.570 -0.034 0.000 2.362 91 I HA 0.339 4.514 4.170 0.009 0.000 0.289 91 I C 0.278 176.358 176.117 -0.062 0.000 0.994 91 I CA -1.727 59.544 61.300 -0.048 0.000 1.158 91 I CB 1.529 39.441 38.000 -0.146 0.000 1.315 91 I HN 0.179 nan 8.210 nan 0.000 0.451 92 N N 5.515 124.170 118.700 -0.075 0.000 2.414 92 N HA -0.111 4.634 4.740 0.009 0.000 0.268 92 N C 1.105 176.553 175.510 -0.103 0.000 1.286 92 N CA 0.386 53.386 53.050 -0.082 0.000 0.896 92 N CB 0.466 38.895 38.487 -0.096 0.000 1.093 92 N HN 0.669 nan 8.380 nan 0.000 0.480 93 N N 2.761 121.449 118.700 -0.020 0.000 2.348 93 N HA -0.178 4.568 4.740 0.009 0.000 0.185 93 N C 0.955 176.560 175.510 0.159 0.000 1.019 93 N CA 1.723 54.813 53.050 0.066 0.000 0.880 93 N CB 0.163 38.684 38.487 0.057 0.000 0.965 93 N HN 0.609 nan 8.380 nan 0.000 0.437 94 S N -1.403 114.333 115.700 0.060 0.000 2.505 94 S HA 0.092 4.567 4.470 0.009 0.000 0.216 94 S C 1.631 176.256 174.600 0.042 0.000 1.018 94 S CA 0.405 58.681 58.200 0.127 0.000 0.911 94 S CB -0.007 63.236 63.200 0.073 0.000 0.818 94 S HN 0.369 nan 8.310 nan 0.000 0.497 95 S N -0.416 115.123 115.700 -0.269 0.000 2.549 95 S HA 0.536 5.011 4.470 0.009 0.000 0.225 95 S C 1.631 175.717 174.600 -0.856 0.000 1.039 95 S CA 0.609 58.590 58.200 -0.366 0.000 0.942 95 S CB 0.009 63.110 63.200 -0.166 0.000 0.881 95 S HN 1.458 nan 8.310 nan 0.000 0.503 96 G N 1.804 109.876 108.800 -1.212 0.000 2.179 96 G HA2 -0.259 3.706 3.960 0.009 0.000 0.260 96 G HA3 -0.259 3.706 3.960 0.009 0.000 0.260 96 G C 0.079 174.850 174.900 -0.215 0.000 0.977 96 G CA 0.347 44.888 45.100 -0.931 0.000 0.641 96 G HN 0.516 nan 8.290 nan 0.000 0.533 97 M N 1.115 120.599 119.600 -0.193 0.000 2.238 97 M HA 0.343 4.828 4.480 0.009 0.000 0.350 97 M C 0.604 176.895 176.300 -0.015 0.000 1.321 97 M CA 0.123 55.382 55.300 -0.069 0.000 1.097 97 M CB 1.232 33.789 32.600 -0.071 0.000 1.713 97 M HN -0.074 nan 8.290 nan 0.000 0.455 98 V N 2.971 122.901 119.914 0.026 0.000 2.432 98 V HA 0.025 4.150 4.120 0.009 0.000 0.271 98 V C 0.053 176.152 176.094 0.007 0.000 1.046 98 V CA -0.380 61.948 62.300 0.046 0.000 0.945 98 V CB 0.993 32.854 31.823 0.063 0.000 0.992 98 V HN 0.692 nan 8.190 nan 0.000 0.471 99 D N 4.701 125.104 120.400 0.005 0.000 2.344 99 D HA 0.322 4.967 4.640 0.009 0.000 0.253 99 D C 1.093 177.396 176.300 0.004 0.000 1.255 99 D CA 0.372 54.371 54.000 -0.002 0.000 0.894 99 D CB 1.564 42.362 40.800 -0.003 0.000 1.067 99 D HN 0.574 nan 8.370 nan 0.000 0.492 100 A N 5.316 128.135 122.820 -0.002 0.000 1.927 100 A HA -0.270 4.055 4.320 0.009 0.000 0.220 100 A C 2.071 179.668 177.584 0.023 0.000 1.185 100 A CA 1.941 53.982 52.037 0.007 0.000 0.639 100 A CB -0.518 18.477 19.000 -0.009 0.000 0.820 100 A HN 0.785 nan 8.150 nan 0.000 0.451 101 R N -0.825 119.684 120.500 0.016 0.000 2.193 101 R HA 0.000 4.345 4.340 0.009 0.000 0.229 101 R C 1.482 177.795 176.300 0.022 0.000 1.110 101 R CA 1.762 57.874 56.100 0.021 0.000 0.988 101 R CB -0.536 29.773 30.300 0.014 0.000 0.871 101 R HN 0.325 nan 8.270 nan 0.000 0.458 102 S N 0.338 116.049 115.700 0.017 0.000 2.524 102 S HA 0.243 4.719 4.470 0.009 0.000 0.216 102 S C 0.316 174.927 174.600 0.019 0.000 0.987 102 S CA -0.043 58.166 58.200 0.015 0.000 0.909 102 S CB 0.331 63.536 63.200 0.009 0.000 0.781 102 S HN 0.151 nan 8.310 nan 0.000 0.521 103 I N 2.489 123.075 120.570 0.026 0.000 2.359 103 I HA 0.310 4.485 4.170 0.009 0.000 0.284 103 I C -2.069 174.074 176.117 0.043 0.000 1.018 103 I CA -2.751 58.565 61.300 0.028 0.000 1.173 103 I CB 0.959 38.977 38.000 0.030 0.000 1.326 103 I HN -0.171 nan 8.210 nan 0.000 0.462 104 P HA -0.224 nan 4.420 nan 0.000 0.217 104 P C 1.932 179.281 177.300 0.082 0.000 1.158 104 P CA 1.238 64.367 63.100 0.048 0.000 0.887 104 P CB 0.537 32.251 31.700 0.023 0.000 0.792 105 V N -1.111 118.828 119.914 0.043 0.000 2.469 105 V HA -0.222 3.903 4.120 0.009 0.000 0.251 105 V C 2.026 178.301 176.094 0.301 0.000 1.064 105 V CA 1.769 64.094 62.300 0.041 0.000 1.066 105 V CB -0.918 30.815 31.823 -0.150 0.000 0.667 105 V HN 0.021 nan 8.190 nan 0.000 0.461 106 L N -0.477 120.887 121.223 0.235 0.000 2.168 106 L HA 0.132 4.477 4.340 0.009 0.000 0.203 106 L C 2.745 179.750 176.870 0.225 0.000 1.078 106 L CA 1.156 56.154 54.840 0.263 0.000 0.780 106 L CB -0.830 41.289 42.059 0.099 0.000 0.939 106 L HN 0.341 nan 8.230 nan 0.000 0.451 107 A N -0.180 122.730 122.820 0.149 0.000 1.972 107 A HA -0.119 4.206 4.320 0.009 0.000 0.219 107 A C 1.520 179.190 177.584 0.142 0.000 1.169 107 A CA 1.385 53.490 52.037 0.115 0.000 0.635 107 A CB -0.096 18.949 19.000 0.074 0.000 0.810 107 A HN 0.181 nan 8.150 nan 0.000 0.446 108 K N -0.554 119.956 120.400 0.183 0.000 3.010 108 K HA 0.071 4.396 4.320 0.009 0.000 0.211 108 K C -0.471 176.271 176.600 0.236 0.000 1.146 108 K CA -0.596 55.790 56.287 0.165 0.000 1.070 108 K CB -0.181 32.392 32.500 0.121 0.000 0.908 108 K HN 0.661 nan 8.250 nan 0.000 0.463 109 W N 2.818 124.180 121.300 0.104 0.000 2.293 109 W HA -0.084 4.580 4.660 0.007 0.000 0.342 109 W C -0.669 175.766 176.519 -0.141 0.000 1.274 109 W CA 1.088 58.499 57.345 0.109 0.000 1.290 109 W CB 0.590 30.094 29.460 0.073 0.000 1.176 109 W HN 0.180 nan 8.180 nan 0.000 0.570 110 Q N 3.763 122.769 119.800 -1.324 0.000 2.394 110 Q HA 0.031 4.377 4.340 0.009 0.000 0.273 110 Q C 0.895 176.107 176.000 -1.315 0.000 1.089 110 Q CA -0.589 54.512 55.803 -1.170 0.000 0.812 110 Q CB 1.393 29.325 28.738 -1.343 0.000 1.353 110 Q HN 0.624 nan 8.270 nan 0.000 0.438 111 N N -0.729 117.588 118.700 -0.639 0.000 2.571 111 N HA -0.130 4.615 4.740 0.009 0.000 0.189 111 N C 0.772 176.033 175.510 -0.416 0.000 1.154 111 N CA 0.954 53.768 53.050 -0.393 0.000 0.907 111 N CB -0.002 38.382 38.487 -0.173 0.000 0.977 111 N HN 0.412 nan 8.380 nan 0.000 0.449 112 S N -2.083 113.282 115.700 -0.558 0.000 2.528 112 S HA 0.097 4.572 4.470 0.009 0.000 0.219 112 S C 0.308 174.731 174.600 -0.295 0.000 0.985 112 S CA -0.501 57.479 58.200 -0.367 0.000 0.914 112 S CB -0.396 62.606 63.200 -0.330 0.000 0.776 112 S HN 0.100 nan 8.310 nan 0.000 0.526 113 Y N 3.546 123.454 120.300 -0.653 0.000 2.260 113 Y HA 0.617 5.173 4.550 0.010 0.000 0.339 113 Y C 1.228 176.922 175.900 -0.343 0.000 1.317 113 Y CA -1.450 56.235 58.100 -0.691 0.000 1.514 113 Y CB 0.353 37.958 38.460 -1.426 0.000 1.382 113 Y HN 0.437 nan 8.280 nan 0.000 0.581 114 S N -1.529 114.204 115.700 0.055 0.000 2.688 114 S HA 0.459 4.934 4.470 0.009 0.000 0.275 114 S C 0.440 175.050 174.600 0.016 0.000 1.175 114 S CA -0.821 57.445 58.200 0.111 0.000 0.818 114 S CB 0.594 63.735 63.200 -0.098 0.000 1.157 114 S HN 0.446 nan 8.310 nan 0.000 0.482 115 I N 1.351 121.768 120.570 -0.254 0.000 2.226 115 I HA -0.152 4.023 4.170 0.009 0.000 0.245 115 I C 2.718 178.471 176.117 -0.607 0.000 1.100 115 I CA 1.620 62.633 61.300 -0.480 0.000 1.374 115 I CB -0.348 37.158 38.000 -0.825 0.000 1.057 115 I HN 0.810 nan 8.210 nan 0.000 0.413 116 K N 1.237 121.072 120.400 -0.943 0.000 2.009 116 K HA -0.192 4.133 4.320 0.009 0.000 0.210 116 K C 2.113 178.484 176.600 -0.381 0.000 1.049 116 K CA 1.815 57.574 56.287 -0.879 0.000 0.929 116 K CB -0.103 31.873 32.500 -0.874 0.000 0.714 116 K HN 0.111 nan 8.250 nan 0.000 0.440 117 V N 1.010 120.745 119.914 -0.299 0.000 2.343 117 V HA -0.229 3.896 4.120 0.009 0.000 0.247 117 V C 2.391 178.354 176.094 -0.218 0.000 1.051 117 V CA 1.575 63.724 62.300 -0.252 0.000 1.036 117 V CB -0.161 31.468 31.823 -0.323 0.000 0.654 117 V HN 0.200 nan 8.190 nan 0.000 0.451 118 V N -0.258 119.569 119.914 -0.145 0.000 2.343 118 V HA -0.239 3.886 4.120 0.009 0.000 0.247 118 V C 2.267 178.297 176.094 -0.106 0.000 1.051 118 V CA 1.896 64.148 62.300 -0.080 0.000 1.036 118 V CB -0.517 31.297 31.823 -0.015 0.000 0.654 118 V HN 0.446 nan 8.190 nan 0.000 0.451 119 L N -0.646 120.498 121.223 -0.132 0.000 2.093 119 L HA -0.210 4.135 4.340 0.009 0.000 0.208 119 L C 2.651 179.486 176.870 -0.057 0.000 1.085 119 L CA 1.539 56.326 54.840 -0.088 0.000 0.755 119 L CB -0.614 41.413 42.059 -0.054 0.000 0.904 119 L HN 0.366 nan 8.230 nan 0.000 0.435 120 Q N -0.235 119.520 119.800 -0.075 0.000 2.167 120 Q HA -0.252 4.093 4.340 0.009 0.000 0.202 120 Q C 2.068 178.030 176.000 -0.062 0.000 0.970 120 Q CA 1.590 57.362 55.803 -0.052 0.000 0.855 120 Q CB 0.021 28.721 28.738 -0.062 0.000 0.911 120 Q HN 0.431 nan 8.270 nan 0.000 0.438 121 E N 0.935 121.080 120.200 -0.091 0.000 2.047 121 E HA -0.156 4.199 4.350 0.009 0.000 0.191 121 E C 1.790 178.358 176.600 -0.054 0.000 0.987 121 E CA 0.835 57.184 56.400 -0.085 0.000 0.799 121 E CB -0.132 29.500 29.700 -0.113 0.000 0.752 121 E HN 0.268 nan 8.360 nan 0.000 0.449 122 L N 0.292 121.488 121.223 -0.044 0.000 2.046 122 L HA -0.143 4.203 4.340 0.009 0.000 0.208 122 L C 2.919 179.758 176.870 -0.051 0.000 1.077 122 L CA 1.611 56.438 54.840 -0.021 0.000 0.747 122 L CB -0.445 41.626 42.059 0.020 0.000 0.896 122 L HN 0.169 nan 8.230 nan 0.000 0.432 123 R N 0.351 120.827 120.500 -0.040 0.000 2.081 123 R HA -0.202 4.143 4.340 0.009 0.000 0.235 123 R C 2.500 178.776 176.300 -0.040 0.000 1.131 123 R CA 1.514 57.589 56.100 -0.042 0.000 0.960 123 R CB -0.154 30.148 30.300 0.003 0.000 0.856 123 R HN 0.215 nan 8.270 nan 0.000 0.436 124 R N 0.509 120.991 120.500 -0.030 0.000 2.081 124 R HA -0.101 4.244 4.340 0.009 0.000 0.235 124 R C 2.190 178.477 176.300 -0.022 0.000 1.131 124 R CA 1.502 57.590 56.100 -0.020 0.000 0.960 124 R CB -0.305 29.980 30.300 -0.025 0.000 0.856 124 R HN 0.283 nan 8.270 nan 0.000 0.436 125 L N 0.291 121.491 121.223 -0.038 0.000 2.265 125 L HA -0.136 4.210 4.340 0.009 0.000 0.215 125 L C 2.456 179.300 176.870 -0.043 0.000 1.117 125 L CA 0.995 55.815 54.840 -0.034 0.000 0.782 125 L CB -0.223 41.813 42.059 -0.039 0.000 0.914 125 L HN 0.324 nan 8.230 nan 0.000 0.441 126 M N -1.194 118.341 119.600 -0.108 0.000 2.374 126 M HA -0.178 4.307 4.480 0.009 0.000 0.264 126 M C 1.945 178.319 176.300 0.123 0.000 1.067 126 M CA 1.564 56.771 55.300 -0.155 0.000 1.103 126 M CB -0.139 32.202 32.600 -0.432 0.000 1.402 126 M HN 0.285 nan 8.290 nan 0.000 0.444 127 M N -0.996 118.644 119.600 0.067 0.000 2.556 127 M HA 0.045 4.530 4.480 0.009 0.000 0.245 127 M C 0.460 176.799 176.300 0.066 0.000 1.128 127 M CA 0.008 55.358 55.300 0.082 0.000 1.069 127 M CB 0.020 32.651 32.600 0.051 0.000 1.469 127 M HN -0.043 nan 8.290 nan 0.000 0.494 128 S N 0.954 116.688 115.700 0.057 0.000 2.573 128 S HA 0.031 4.506 4.470 0.009 0.000 0.277 128 S C 1.139 175.767 174.600 0.048 0.000 1.346 128 S CA -0.089 58.136 58.200 0.042 0.000 1.034 128 S CB 0.930 64.149 63.200 0.031 0.000 0.879 128 S HN 0.291 nan 8.310 nan 0.000 0.528 129 K N 1.621 122.040 120.400 0.031 0.000 2.103 129 K HA -0.157 4.168 4.320 0.009 0.000 0.207 129 K C 2.052 178.666 176.600 0.023 0.000 1.048 129 K CA 1.442 57.743 56.287 0.024 0.000 0.930 129 K CB -0.056 32.453 32.500 0.015 0.000 0.716 129 K HN 0.696 nan 8.250 nan 0.000 0.444 130 E N 0.358 120.574 120.200 0.026 0.000 2.418 130 E HA -0.133 4.223 4.350 0.009 0.000 0.197 130 E C 0.868 177.490 176.600 0.037 0.000 1.026 130 E CA 0.934 57.348 56.400 0.023 0.000 0.862 130 E CB 0.014 29.726 29.700 0.019 0.000 0.799 130 E HN 0.281 nan 8.360 nan 0.000 0.518 131 N N 0.941 119.683 118.700 0.069 0.000 2.545 131 N HA 0.065 4.810 4.740 0.009 0.000 0.190 131 N C 2.153 177.736 175.510 0.122 0.000 1.043 131 N CA 1.165 54.298 53.050 0.139 0.000 0.879 131 N CB -0.226 38.387 38.487 0.210 0.000 1.210 131 N HN 0.312 nan 8.380 nan 0.000 0.437 132 M N 1.006 120.672 119.600 0.111 0.000 2.337 132 M HA -0.099 4.386 4.480 0.009 0.000 0.261 132 M C 1.332 177.567 176.300 -0.108 0.000 1.067 132 M CA 1.654 56.969 55.300 0.025 0.000 1.074 132 M CB -0.513 32.121 32.600 0.055 0.000 1.395 132 M HN -0.014 nan 8.290 nan 0.000 0.431 133 K N 0.946 121.300 120.400 -0.076 0.000 2.374 133 K HA 0.340 4.665 4.320 0.009 0.000 0.196 133 K C 0.169 176.705 176.600 -0.107 0.000 1.023 133 K CA -0.195 56.041 56.287 -0.084 0.000 1.103 133 K CB -0.081 32.394 32.500 -0.042 0.000 0.848 133 K HN 0.356 nan 8.250 nan 0.000 0.528 134 L N 3.344 124.488 121.223 -0.132 0.000 2.499 134 L HA 0.161 4.507 4.340 0.009 0.000 0.273 134 L C -2.212 174.572 176.870 -0.144 0.000 1.195 134 L CA -1.989 52.785 54.840 -0.111 0.000 0.882 134 L CB 0.165 42.181 42.059 -0.072 0.000 1.133 134 L HN -0.049 nan 8.230 nan 0.000 0.483 135 P HA 0.067 nan 4.420 nan 0.000 0.271 135 P C -0.886 176.373 177.300 -0.068 0.000 1.216 135 P CA -0.237 62.818 63.100 -0.075 0.000 0.771 135 P CB 0.655 32.329 31.700 -0.043 0.000 0.864 136 Q N 3.391 123.152 119.800 -0.066 0.000 2.215 136 Q HA 0.464 4.810 4.340 0.009 0.000 0.256 136 Q C -1.964 174.035 176.000 -0.003 0.000 0.972 136 Q CA -1.868 53.920 55.803 -0.024 0.000 0.889 136 Q CB 0.239 28.971 28.738 -0.010 0.000 1.281 136 Q HN 0.396 nan 8.270 nan 0.000 0.456 137 P HA 0.302 nan 4.420 nan 0.000 0.275 137 P C -2.507 174.789 177.300 -0.007 0.000 1.266 137 P CA -1.323 61.775 63.100 -0.004 0.000 0.793 137 P CB -0.635 31.055 31.700 -0.016 0.000 1.074 138 P HA 0.081 nan 4.420 nan 0.000 0.267 138 P C 0.048 177.333 177.300 -0.026 0.000 1.200 138 P CA 0.185 63.273 63.100 -0.021 0.000 0.772 138 P CB 0.239 31.925 31.700 -0.024 0.000 0.855 139 E N 1.319 121.502 120.200 -0.028 0.000 2.415 139 E HA 0.237 4.592 4.350 0.009 0.000 0.262 139 E C 1.124 177.693 176.600 -0.051 0.000 1.038 139 E CA 0.632 57.005 56.400 -0.045 0.000 0.921 139 E CB -0.362 29.311 29.700 -0.045 0.000 0.950 139 E HN 0.705 nan 8.360 nan 0.000 0.438 140 G N 2.580 111.340 108.800 -0.067 0.000 2.241 140 G HA2 -0.309 3.656 3.960 0.009 0.000 0.244 140 G HA3 -0.309 3.656 3.960 0.009 0.000 0.244 140 G C 0.045 174.911 174.900 -0.056 0.000 0.998 140 G CA 0.367 45.432 45.100 -0.057 0.000 0.621 140 G HN 0.579 nan 8.290 nan 0.000 0.519 141 Q N 1.104 120.862 119.800 -0.070 0.000 2.354 141 Q HA 0.529 4.874 4.340 0.009 0.000 0.244 141 Q C 0.412 176.332 176.000 -0.134 0.000 0.969 141 Q CA 0.819 56.565 55.803 -0.096 0.000 0.885 141 Q CB 1.047 29.715 28.738 -0.117 0.000 1.241 141 Q HN 0.599 nan 8.270 nan 0.000 0.461 142 T N -1.957 112.513 114.554 -0.141 0.000 2.896 142 T HA 0.518 4.873 4.350 0.009 0.000 0.297 142 T C -0.882 173.724 174.700 -0.157 0.000 1.108 142 T CA -0.797 61.221 62.100 -0.136 0.000 1.004 142 T CB 0.540 69.406 68.868 -0.004 0.000 1.159 142 T HN 0.368 nan 8.240 nan 0.000 0.499 143 Y N 0.870 121.213 120.300 0.073 0.000 2.298 143 Y HA 0.400 4.955 4.550 0.007 0.000 0.329 143 Y C 1.213 177.141 175.900 0.047 0.000 1.293 143 Y CA -0.644 57.492 58.100 0.059 0.000 1.388 143 Y CB 0.669 39.172 38.460 0.071 0.000 1.309 143 Y HN 0.685 nan 8.280 nan 0.000 0.544 144 N N 1.788 120.614 118.700 0.211 0.000 2.483 144 N HA 0.254 4.999 4.740 0.009 0.000 0.269 144 N C -1.134 174.438 175.510 0.104 0.000 1.209 144 N CA -0.438 52.684 53.050 0.120 0.000 0.969 144 N CB 0.320 38.858 38.487 0.086 0.000 1.173 144 N HN 0.586 nan 8.380 nan 0.000 0.475 145 N N 0.000 118.742 118.700 0.070 0.000 1.763 145 N HA 0.000 4.745 4.740 0.009 0.000 0.220 145 N CA 0.000 53.080 53.050 0.050 0.000 0.885 145 N CB 0.000 38.511 38.487 0.040 0.000 1.341 145 N HN 0.000 nan 8.380 nan 0.000 0.667