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 3oi4_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.002 19.000 0.004 0.000 0.831 3 R N -0.530 119.976 120.500 0.010 0.000 2.237 3 R HA 0.177 4.517 4.340 0.000 0.000 0.195 3 R C 1.898 178.205 176.300 0.010 0.000 0.956 3 R CA 0.654 56.762 56.100 0.013 0.000 1.029 3 R CB -0.051 30.257 30.300 0.012 0.000 0.972 3 R HN 0.693 nan 8.270 nan 0.000 0.493 4 R N -0.111 120.394 120.500 0.007 0.000 2.046 4 R HA 0.084 4.424 4.340 0.000 0.000 0.223 4 R C 0.257 176.560 176.300 0.004 0.000 1.179 4 R CA 0.775 56.878 56.100 0.005 0.000 0.952 4 R CB -0.049 30.253 30.300 0.003 0.000 0.843 4 R HN -0.132 nan 8.270 nan 0.000 0.439 5 R N 0.654 121.156 120.500 0.002 0.000 2.486 5 R HA 0.204 4.544 4.340 0.000 0.000 0.286 5 R C 0.708 177.008 176.300 -0.001 0.000 0.999 5 R CA -0.242 55.859 56.100 0.000 0.000 0.993 5 R CB 0.609 30.908 30.300 -0.001 0.000 1.084 5 R HN 0.079 nan 8.270 nan 0.000 0.487 6 R N 1.886 122.384 120.500 -0.003 0.000 2.332 6 R HA -0.110 4.230 4.340 0.000 0.000 0.239 6 R C -0.412 175.883 176.300 -0.008 0.000 1.160 6 R CA 1.161 57.257 56.100 -0.006 0.000 1.020 6 R CB -0.240 30.055 30.300 -0.009 0.000 0.859 6 R HN 0.817 nan 8.270 nan 0.000 0.478 7 A N 0.975 123.791 122.820 -0.006 0.000 2.410 7 A HA -0.214 4.106 4.320 0.000 0.000 0.677 7 A C -0.792 176.786 177.584 -0.010 0.000 0.182 7 A CA 1.062 53.095 52.037 -0.007 0.000 0.178 7 A CB -0.439 18.557 19.000 -0.007 0.000 3.914 7 A HN 0.568 nan 8.150 nan 0.000 0.540 8 E N 1.618 121.812 120.200 -0.009 0.000 2.176 8 E HA 0.493 4.843 4.350 0.000 0.000 0.267 8 E C 0.040 176.633 176.600 -0.011 0.000 0.893 8 E CA -1.070 55.324 56.400 -0.010 0.000 0.761 8 E CB 1.856 31.551 29.700 -0.008 0.000 1.133 8 E HN 0.676 nan 8.360 nan 0.000 0.409 9 V N 2.743 122.649 119.914 -0.013 0.000 2.928 9 V HA -0.086 4.034 4.120 0.000 0.000 0.307 9 V C 0.827 176.915 176.094 -0.011 0.000 1.105 9 V CA 0.403 62.695 62.300 -0.014 0.000 1.223 9 V CB 0.063 31.876 31.823 -0.016 0.000 0.930 9 V HN 0.671 nan 8.190 nan 0.000 0.499 10 R N 2.322 122.816 120.500 -0.011 0.000 2.390 10 R HA 0.318 4.658 4.340 0.000 0.000 0.291 10 R C -0.154 176.141 176.300 -0.007 0.000 1.070 10 R CA -0.537 55.557 56.100 -0.009 0.000 1.014 10 R CB 0.696 30.990 30.300 -0.011 0.000 1.007 10 R HN 0.790 nan 8.270 nan 0.000 0.466 11 Q N 3.169 122.966 119.800 -0.005 0.000 2.235 11 Q HA 0.340 4.680 4.340 0.000 0.000 0.250 11 Q C -1.196 174.803 176.000 -0.002 0.000 0.909 11 Q CA -0.247 55.554 55.803 -0.002 0.000 0.910 11 Q CB 1.281 30.019 28.738 -0.001 0.000 1.223 11 Q HN 0.603 nan 8.270 nan 0.000 0.432 12 L N 1.989 123.212 121.223 0.000 0.000 2.331 12 L HA 0.472 4.812 4.340 0.000 0.000 0.268 12 L C -0.332 176.540 176.870 0.004 0.000 1.015 12 L CA -0.843 53.997 54.840 -0.001 0.000 0.807 12 L CB 1.852 43.910 42.059 -0.002 0.000 1.293 12 L HN 0.634 nan 8.230 nan 0.000 0.451 13 Q N 2.667 122.469 119.800 0.003 0.000 2.430 13 Q HA 0.329 4.669 4.340 0.000 0.000 0.245 13 Q C -2.337 173.672 176.000 0.016 0.000 1.021 13 Q CA -1.759 54.050 55.803 0.009 0.000 0.867 13 Q CB 1.282 30.025 28.738 0.007 0.000 1.210 13 Q HN 0.256 nan 8.270 nan 0.000 0.487 14 P HA -0.139 nan 4.420 nan 0.000 0.271 14 P C -0.488 176.843 177.300 0.052 0.000 1.212 14 P CA 0.176 63.299 63.100 0.038 0.000 0.788 14 P CB 0.503 32.230 31.700 0.045 0.000 0.865 15 D N -0.347 120.102 120.400 0.081 0.000 2.354 15 D HA 0.012 4.652 4.640 0.000 0.000 0.238 15 D C 1.079 177.449 176.300 0.117 0.000 1.250 15 D CA 0.203 54.277 54.000 0.123 0.000 0.911 15 D CB 0.407 41.342 40.800 0.226 0.000 1.163 15 D HN 0.174 nan 8.370 nan 0.000 0.456 16 L N 1.224 122.522 121.223 0.124 0.000 2.253 16 L HA 0.022 4.362 4.340 0.000 0.000 0.205 16 L C 1.947 178.826 176.870 0.015 0.000 1.078 16 L CA 0.143 55.016 54.840 0.056 0.000 0.805 16 L CB -0.150 41.929 42.059 0.033 0.000 0.963 16 L HN 0.286 nan 8.230 nan 0.000 0.459 17 V N -2.138 117.785 119.914 0.015 0.000 2.795 17 V HA -0.069 4.051 4.120 0.000 0.000 0.243 17 V C 1.763 177.759 176.094 -0.164 0.000 1.069 17 V CA 0.968 63.179 62.300 -0.149 0.000 1.089 17 V CB -0.303 31.304 31.823 -0.360 0.000 0.756 17 V HN 0.255 nan 8.190 nan 0.000 0.471 18 Y N 0.884 121.279 120.300 0.158 0.000 2.396 18 Y HA 0.495 5.045 4.550 0.000 0.000 0.292 18 Y C 1.789 177.743 175.900 0.091 0.000 1.128 18 Y CA 0.702 58.881 58.100 0.133 0.000 1.194 18 Y CB 0.110 38.676 38.460 0.176 0.000 1.124 18 Y HN 0.305 nan 8.280 nan 0.000 0.543 19 G N 1.633 110.577 108.800 0.240 0.000 2.734 19 G HA2 -0.161 3.799 3.960 0.000 0.000 0.277 19 G HA3 -0.161 3.799 3.960 0.000 0.000 0.277 19 G C -1.103 173.874 174.900 0.127 0.000 1.099 19 G CA 0.143 45.328 45.100 0.142 0.000 1.218 19 G HN 0.315 nan 8.290 nan 0.000 0.554 20 D N -0.352 120.117 120.400 0.115 0.000 2.769 20 D HA 0.312 4.952 4.640 0.000 0.000 0.219 20 D C 1.460 177.794 176.300 0.058 0.000 1.245 20 D CA 0.126 54.177 54.000 0.085 0.000 0.801 20 D CB 1.798 42.656 40.800 0.097 0.000 1.598 20 D HN 0.667 nan 8.370 nan 0.000 0.485 21 V N 1.941 121.883 119.914 0.046 0.000 2.626 21 V HA -0.102 4.018 4.120 0.000 0.000 0.252 21 V C 2.278 178.395 176.094 0.038 0.000 1.067 21 V CA 1.090 63.410 62.300 0.032 0.000 1.081 21 V CB -0.699 31.140 31.823 0.027 0.000 0.686 21 V HN 0.528 nan 8.190 nan 0.000 0.468 22 L N 0.597 121.861 121.223 0.067 0.000 2.027 22 L HA -0.030 4.310 4.340 0.000 0.000 0.206 22 L C 2.504 179.444 176.870 0.117 0.000 1.074 22 L CA 2.063 56.978 54.840 0.124 0.000 0.745 22 L CB -0.752 41.414 42.059 0.178 0.000 0.898 22 L HN 0.125 nan 8.230 nan 0.000 0.433 23 V N 0.163 120.077 119.914 -0.001 0.000 2.324 23 V HA -0.350 3.770 4.120 0.000 0.000 0.250 23 V C 2.797 178.668 176.094 -0.371 0.000 1.060 23 V CA 2.311 64.428 62.300 -0.306 0.000 1.042 23 V CB -1.369 30.330 31.823 -0.207 0.000 0.650 23 V HN 0.822 nan 8.190 nan 0.000 0.450 24 T N -0.900 113.547 114.554 -0.179 0.000 2.701 24 T HA -0.153 4.197 4.350 0.000 0.000 0.263 24 T C 1.943 176.575 174.700 -0.114 0.000 1.040 24 T CA 1.519 63.522 62.100 -0.163 0.000 1.147 24 T CB -0.653 68.174 68.868 -0.069 0.000 0.865 24 T HN 0.477 nan 8.240 nan 0.000 0.426 25 A N 0.318 123.122 122.820 -0.027 0.000 2.084 25 A HA 0.048 4.368 4.320 0.000 0.000 0.221 25 A C 2.000 179.620 177.584 0.060 0.000 1.161 25 A CA 1.569 53.615 52.037 0.014 0.000 0.653 25 A CB -1.133 17.894 19.000 0.045 0.000 0.802 25 A HN 0.614 nan 8.150 nan 0.000 0.457 26 F N 0.160 120.049 119.950 -0.102 0.000 2.147 26 F HA 0.029 4.556 4.527 0.000 0.000 0.291 26 F C 1.860 177.569 175.800 -0.151 0.000 1.093 26 F CA 1.229 59.191 58.000 -0.064 0.000 1.263 26 F CB -0.325 38.665 39.000 -0.017 0.000 1.036 26 F HN 0.141 nan 8.300 nan 0.000 0.481 27 I N 0.793 121.136 120.570 -0.377 0.000 2.335 27 I HA -0.348 3.822 4.170 0.000 0.000 0.251 27 I C 2.047 178.003 176.117 -0.269 0.000 1.129 27 I CA 1.101 62.153 61.300 -0.413 0.000 1.402 27 I CB -0.738 37.015 38.000 -0.412 0.000 1.069 27 I HN 0.186 nan 8.210 nan 0.000 0.424 28 N N 1.093 119.679 118.700 -0.191 0.000 2.069 28 N HA -0.171 4.569 4.740 0.000 0.000 0.191 28 N C 1.717 177.149 175.510 -0.130 0.000 1.031 28 N CA 1.236 54.211 53.050 -0.125 0.000 0.852 28 N CB -0.253 38.186 38.487 -0.081 0.000 1.018 28 N HN 0.298 nan 8.380 nan 0.000 0.423 29 K N 0.632 120.938 120.400 -0.156 0.000 2.365 29 K HA 0.067 4.387 4.320 0.000 0.000 0.199 29 K C 1.778 178.258 176.600 -0.199 0.000 1.045 29 K CA 0.217 56.415 56.287 -0.148 0.000 0.962 29 K CB 0.038 32.468 32.500 -0.118 0.000 0.759 29 K HN 0.256 nan 8.250 nan 0.000 0.469 30 I N 0.787 121.181 120.570 -0.293 0.000 2.406 30 I HA -0.039 4.131 4.170 0.000 0.000 0.249 30 I C 1.476 177.506 176.117 -0.146 0.000 1.122 30 I CA 0.181 61.325 61.300 -0.261 0.000 1.431 30 I CB -0.584 37.213 38.000 -0.339 0.000 1.087 30 I HN 0.202 nan 8.210 nan 0.000 0.424 31 M N 2.351 121.874 119.600 -0.129 0.000 2.290 31 M HA -0.108 4.372 4.480 0.000 0.000 0.356 31 M C 0.608 176.870 176.300 -0.064 0.000 1.448 31 M CA 0.920 56.172 55.300 -0.080 0.000 0.993 31 M CB 0.241 32.798 32.600 -0.071 0.000 1.934 31 M HN 0.075 nan 8.290 nan 0.000 0.461 32 R N 3.289 123.762 120.500 -0.045 0.000 2.772 32 R HA 0.194 4.534 4.340 0.000 0.000 0.358 32 R C -1.145 175.141 176.300 -0.024 0.000 1.143 32 R CA 0.036 56.115 56.100 -0.034 0.000 1.153 32 R CB 0.376 30.658 30.300 -0.031 0.000 1.329 32 R HN 0.871 nan 8.270 nan 0.000 0.615 33 D N -0.854 119.533 120.400 -0.023 0.000 4.381 33 D HA -0.003 4.637 4.640 0.000 0.000 0.128 33 D C 0.141 176.431 176.300 -0.016 0.000 0.473 33 D CA 0.794 54.784 54.000 -0.017 0.000 0.602 33 D CB -0.043 40.749 40.800 -0.012 0.000 1.660 33 D HN 0.407 nan 8.370 nan 0.000 0.116 34 G N 1.949 110.737 108.800 -0.020 0.000 2.305 34 G HA2 -0.341 3.619 3.960 0.000 0.000 0.287 34 G HA3 -0.341 3.619 3.960 0.000 0.000 0.287 34 G C 0.352 175.243 174.900 -0.014 0.000 1.036 34 G CA 0.611 45.700 45.100 -0.018 0.000 0.887 34 G HN 0.295 nan 8.290 nan 0.000 0.505 35 K N -0.367 120.024 120.400 -0.015 0.000 3.122 35 K HA 0.274 4.594 4.320 0.000 0.000 0.193 35 K C 1.527 178.122 176.600 -0.008 0.000 1.141 35 K CA -0.261 56.021 56.287 -0.009 0.000 0.975 35 K CB 0.696 33.192 32.500 -0.007 0.000 1.173 35 K HN 0.275 nan 8.250 nan 0.000 0.546 36 K N 0.991 121.386 120.400 -0.009 0.000 2.144 36 K HA -0.275 4.045 4.320 0.000 0.000 0.209 36 K C 1.366 177.972 176.600 0.011 0.000 1.047 36 K CA 1.708 57.990 56.287 -0.008 0.000 0.927 36 K CB 0.083 32.578 32.500 -0.007 0.000 0.716 36 K HN 0.244 nan 8.250 nan 0.000 0.454 37 N N 0.690 119.400 118.700 0.017 0.000 2.192 37 N HA -0.187 4.553 4.740 0.000 0.000 0.188 37 N C 1.566 177.101 175.510 0.042 0.000 1.013 37 N CA 1.059 54.128 53.050 0.032 0.000 0.863 37 N CB -0.181 38.320 38.487 0.023 0.000 0.990 37 N HN 0.210 nan 8.380 nan 0.000 0.430 38 L N 0.436 121.675 121.223 0.027 0.000 2.270 38 L HA 0.210 4.550 4.340 0.000 0.000 0.210 38 L C 1.956 178.846 176.870 0.032 0.000 1.104 38 L CA 0.899 55.757 54.840 0.029 0.000 0.804 38 L CB -0.627 41.441 42.059 0.014 0.000 0.937 38 L HN 0.042 nan 8.230 nan 0.000 0.450 39 A N -0.643 122.185 122.820 0.013 0.000 2.014 39 A HA 0.061 4.381 4.320 0.000 0.000 0.218 39 A C 2.386 179.985 177.584 0.026 0.000 1.163 39 A CA 1.265 53.295 52.037 -0.012 0.000 0.652 39 A CB -0.768 18.196 19.000 -0.061 0.000 0.808 39 A HN 0.471 nan 8.150 nan 0.000 0.449 40 A N -0.162 122.707 122.820 0.082 0.000 1.929 40 A HA -0.085 4.235 4.320 0.000 0.000 0.216 40 A C 2.227 180.023 177.584 0.352 0.000 1.176 40 A CA 1.265 53.429 52.037 0.211 0.000 0.628 40 A CB -0.392 18.771 19.000 0.272 0.000 0.816 40 A HN 0.498 nan 8.150 nan 0.000 0.444 41 R N -0.569 120.075 120.500 0.240 0.000 2.092 41 R HA 0.012 4.352 4.340 0.000 0.000 0.231 41 R C 1.788 178.195 176.300 0.178 0.000 1.119 41 R CA 1.463 57.697 56.100 0.224 0.000 0.970 41 R CB -0.378 29.998 30.300 0.126 0.000 0.864 41 R HN 0.582 nan 8.270 nan 0.000 0.440 42 I N -0.159 120.487 120.570 0.127 0.000 2.676 42 I HA -0.203 3.967 4.170 0.000 0.000 0.259 42 I C 1.970 178.153 176.117 0.111 0.000 1.194 42 I CA 0.582 61.936 61.300 0.090 0.000 1.473 42 I CB -0.176 37.855 38.000 0.052 0.000 1.096 42 I HN 0.070 nan 8.210 nan 0.000 0.443 43 F N 1.622 121.533 119.950 -0.065 0.000 2.084 43 F HA -0.230 4.297 4.527 0.000 0.000 0.296 43 F C 2.208 177.912 175.800 -0.159 0.000 1.111 43 F CA 1.658 59.556 58.000 -0.169 0.000 1.224 43 F CB -0.622 38.129 39.000 -0.415 0.000 0.991 43 F HN -0.036 nan 8.300 nan 0.000 0.471 44 Y N 0.084 120.373 120.300 -0.017 0.000 2.337 44 Y HA -0.091 4.459 4.550 0.000 0.000 0.293 44 Y C 2.233 178.092 175.900 -0.067 0.000 1.123 44 Y CA 0.891 58.920 58.100 -0.119 0.000 1.201 44 Y CB -0.693 37.783 38.460 0.026 0.000 1.011 44 Y HN 0.009 nan 8.280 nan 0.000 0.545 45 D N 0.155 120.632 120.400 0.129 0.000 2.218 45 D HA -0.154 4.486 4.640 0.000 0.000 0.204 45 D C 2.135 178.455 176.300 0.033 0.000 0.976 45 D CA 1.205 55.250 54.000 0.074 0.000 0.853 45 D CB -0.263 40.578 40.800 0.069 0.000 0.939 45 D HN 0.366 nan 8.370 nan 0.000 0.481 46 A N -0.028 122.793 122.820 0.002 0.000 1.872 46 A HA -0.147 4.173 4.320 0.000 0.000 0.214 46 A C 2.391 179.964 177.584 -0.019 0.000 1.187 46 A CA 1.036 53.071 52.037 -0.004 0.000 0.614 46 A CB -0.829 18.172 19.000 0.002 0.000 0.826 46 A HN 0.363 nan 8.150 nan 0.000 0.442 47 C N -0.209 119.038 119.300 -0.089 0.000 2.409 47 C HA -0.058 4.402 4.460 0.000 0.000 0.284 47 C C 2.532 177.531 174.990 0.016 0.000 1.354 47 C CA 1.148 60.134 59.018 -0.054 0.000 1.787 47 C CB -1.171 26.524 27.740 -0.075 0.000 1.900 47 C HN 0.562 nan 8.230 nan 0.000 0.520 48 K N 0.561 120.978 120.400 0.028 0.000 2.288 48 K HA 0.030 4.350 4.320 0.000 0.000 0.201 48 K C 1.101 177.724 176.600 0.037 0.000 1.048 48 K CA 0.790 57.099 56.287 0.036 0.000 0.956 48 K CB 0.014 32.536 32.500 0.037 0.000 0.746 48 K HN 0.429 nan 8.250 nan 0.000 0.461 49 I N 1.172 121.769 120.570 0.044 0.000 3.810 49 I HA -0.019 4.151 4.170 0.000 0.000 0.322 49 I C 1.346 177.501 176.117 0.064 0.000 1.288 49 I CA 0.514 61.853 61.300 0.065 0.000 1.143 49 I CB -0.423 37.634 38.000 0.095 0.000 1.012 49 I HN 0.073 nan 8.210 nan 0.000 0.423 50 I N 0.191 120.787 120.570 0.043 0.000 2.810 50 I HA -0.049 4.122 4.170 0.000 0.000 0.262 50 I C 2.254 178.389 176.117 0.029 0.000 1.131 50 I CA 0.662 61.983 61.300 0.034 0.000 1.453 50 I CB -0.497 37.517 38.000 0.024 0.000 1.161 50 I HN 0.206 nan 8.210 nan 0.000 0.444 51 Q N 0.859 120.677 119.800 0.031 0.000 2.167 51 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 51 Q C 1.933 177.946 176.000 0.022 0.000 0.970 51 Q CA 1.144 56.963 55.803 0.027 0.000 0.855 51 Q CB 0.032 28.786 28.738 0.027 0.000 0.911 51 Q HN 0.500 nan 8.270 nan 0.000 0.438 52 E N 0.486 120.701 120.200 0.025 0.000 2.021 52 E HA -0.069 4.281 4.350 0.000 0.000 0.189 52 E C 1.854 178.464 176.600 0.017 0.000 0.980 52 E CA 0.620 57.034 56.400 0.022 0.000 0.803 52 E CB 0.112 29.829 29.700 0.029 0.000 0.766 52 E HN 0.144 nan 8.360 nan 0.000 0.449 53 K N 0.357 120.768 120.400 0.020 0.000 2.211 53 K HA -0.036 4.284 4.320 0.000 0.000 0.203 53 K C 1.192 177.789 176.600 -0.004 0.000 1.050 53 K CA 0.624 56.913 56.287 0.002 0.000 0.945 53 K CB -0.055 32.442 32.500 -0.005 0.000 0.732 53 K HN 0.166 nan 8.250 nan 0.000 0.451 54 T N -1.853 112.704 114.554 0.005 0.000 3.237 54 T HA 0.378 4.728 4.350 0.000 0.000 0.319 54 T C 0.133 174.839 174.700 0.010 0.000 1.037 54 T CA -0.641 61.461 62.100 0.004 0.000 1.048 54 T CB 1.466 70.335 68.868 0.001 0.000 1.081 54 T HN 0.122 nan 8.240 nan 0.000 0.455 55 G N 3.878 112.683 108.800 0.008 0.000 3.266 55 G HA2 0.301 4.261 3.960 0.000 0.000 0.238 55 G HA3 0.301 4.261 3.960 0.000 0.000 0.238 55 G C 0.159 175.068 174.900 0.014 0.000 1.076 55 G CA -0.006 45.101 45.100 0.012 0.000 1.804 55 G HN 0.636 nan 8.290 nan 0.000 0.600 56 Q N -0.008 119.803 119.800 0.017 0.000 2.433 56 Q HA 0.235 4.575 4.340 0.000 0.000 0.279 56 Q C -0.341 175.678 176.000 0.032 0.000 1.105 56 Q CA -0.611 55.204 55.803 0.020 0.000 0.815 56 Q CB 1.997 30.743 28.738 0.013 0.000 1.403 56 Q HN 0.501 nan 8.270 nan 0.000 0.435 57 E N 2.728 122.950 120.200 0.038 0.000 2.366 57 E HA 0.028 4.378 4.350 0.000 0.000 0.266 57 E C -1.620 175.011 176.600 0.052 0.000 1.015 57 E CA -1.288 55.148 56.400 0.060 0.000 0.906 57 E CB 0.532 30.270 29.700 0.063 0.000 0.979 57 E HN 0.182 nan 8.360 nan 0.000 0.443 58 P HA -0.064 nan 4.420 nan 0.000 0.253 58 P C 0.345 177.576 177.300 -0.115 0.000 1.281 58 P CA 0.365 63.478 63.100 0.022 0.000 0.792 58 P CB 0.238 31.991 31.700 0.089 0.000 1.193 59 L N -1.069 120.115 121.223 -0.065 0.000 2.672 59 L HA 0.353 4.693 4.340 0.000 0.000 0.236 59 L C 1.885 178.740 176.870 -0.025 0.000 1.092 59 L CA 1.350 56.092 54.840 -0.164 0.000 0.887 59 L CB -0.174 41.865 42.059 -0.035 0.000 1.168 59 L HN -0.308 nan 8.230 nan 0.000 0.502 60 K N -1.363 119.039 120.400 0.004 0.000 2.308 60 K HA 0.175 4.495 4.320 0.000 0.000 0.197 60 K C 1.699 178.295 176.600 -0.006 0.000 1.049 60 K CA 1.015 57.305 56.287 0.005 0.000 0.991 60 K CB 0.029 32.535 32.500 0.010 0.000 0.836 60 K HN 0.111 nan 8.250 nan 0.000 0.500 61 V N 0.881 120.797 119.914 0.003 0.000 2.358 61 V HA -0.152 3.968 4.120 0.000 0.000 0.246 61 V C 1.913 178.007 176.094 -0.000 0.000 1.047 61 V CA 1.812 64.112 62.300 -0.001 0.000 1.035 61 V CB -0.497 31.331 31.823 0.008 0.000 0.658 61 V HN 0.344 nan 8.190 nan 0.000 0.452 62 F N 1.551 121.411 119.950 -0.149 0.000 2.293 62 F HA -0.020 4.507 4.527 0.000 0.000 0.297 62 F C 2.273 177.973 175.800 -0.167 0.000 1.089 62 F CA 1.652 59.536 58.000 -0.194 0.000 1.377 62 F CB -0.126 38.732 39.000 -0.237 0.000 1.051 62 F HN 0.046 nan 8.300 nan 0.000 0.511 63 K N 0.680 121.017 120.400 -0.106 0.000 2.097 63 K HA -0.240 4.080 4.320 0.000 0.000 0.206 63 K C 1.902 178.379 176.600 -0.205 0.000 1.049 63 K CA 1.907 58.100 56.287 -0.158 0.000 0.933 63 K CB -0.457 32.023 32.500 -0.034 0.000 0.717 63 K HN 0.339 nan 8.250 nan 0.000 0.442 64 Q N -1.044 118.661 119.800 -0.159 0.000 2.356 64 Q HA 0.352 4.692 4.340 0.000 0.000 0.205 64 Q C 1.096 177.008 176.000 -0.145 0.000 0.901 64 Q CA 0.721 56.449 55.803 -0.124 0.000 0.938 64 Q CB 0.351 29.046 28.738 -0.072 0.000 1.081 64 Q HN 0.359 nan 8.270 nan 0.000 0.517 65 A N -1.074 121.615 122.820 -0.217 0.000 2.238 65 A HA 0.176 4.496 4.320 0.000 0.000 0.210 65 A C 1.531 178.956 177.584 -0.266 0.000 1.179 65 A CA 0.448 52.365 52.037 -0.200 0.000 0.827 65 A CB 0.273 19.168 19.000 -0.175 0.000 0.856 65 A HN 0.218 nan 8.150 nan 0.000 0.488 66 V N -0.849 118.837 119.914 -0.380 0.000 2.795 66 V HA -0.051 4.069 4.120 0.000 0.000 0.243 66 V C 2.378 178.370 176.094 -0.169 0.000 1.069 66 V CA 1.809 63.902 62.300 -0.344 0.000 1.089 66 V CB 0.349 31.842 31.823 -0.549 0.000 0.756 66 V HN 0.640 nan 8.190 nan 0.000 0.471 67 E N 1.013 121.122 120.200 -0.151 0.000 2.047 67 E HA -0.195 4.155 4.350 0.000 0.000 0.191 67 E C 1.945 178.518 176.600 -0.044 0.000 0.987 67 E CA 1.421 57.773 56.400 -0.082 0.000 0.799 67 E CB -0.292 29.363 29.700 -0.075 0.000 0.752 67 E HN 0.436 nan 8.360 nan 0.000 0.449 68 N N -0.483 118.186 118.700 -0.051 0.000 2.519 68 N HA -0.088 4.652 4.740 0.000 0.000 0.186 68 N C 0.587 176.099 175.510 0.003 0.000 1.062 68 N CA 0.884 53.918 53.050 -0.026 0.000 0.910 68 N CB 0.354 38.819 38.487 -0.035 0.000 0.958 68 N HN 0.106 nan 8.380 nan 0.000 0.445 69 V N -0.303 119.625 119.914 0.024 0.000 3.477 69 V HA 0.129 4.249 4.120 0.000 0.000 0.297 69 V C 0.356 176.572 176.094 0.204 0.000 1.433 69 V CA -0.098 62.271 62.300 0.114 0.000 1.052 69 V CB 0.195 32.101 31.823 0.139 0.000 0.895 69 V HN 0.025 nan 8.190 nan 0.000 0.438 70 K N 3.790 124.253 120.400 0.104 0.000 2.338 70 K HA 0.220 4.540 4.320 0.000 0.000 0.290 70 K C -2.456 174.227 176.600 0.138 0.000 1.069 70 K CA -1.441 54.906 56.287 0.099 0.000 0.941 70 K CB 0.658 33.171 32.500 0.023 0.000 1.023 70 K HN 0.173 nan 8.250 nan 0.000 0.477 71 P HA 0.048 nan 4.420 nan 0.000 0.275 71 P C -0.000 177.370 177.300 0.118 0.000 1.276 71 P CA -0.139 63.097 63.100 0.227 0.000 0.782 71 P CB 1.317 33.265 31.700 0.413 0.000 0.851 72 R N 4.842 125.388 120.500 0.078 0.000 2.080 72 R HA -0.003 4.337 4.340 0.000 0.000 0.236 72 R C 0.653 176.980 176.300 0.046 0.000 1.137 72 R CA 1.805 57.933 56.100 0.046 0.000 0.943 72 R CB -0.304 30.015 30.300 0.032 0.000 0.846 72 R HN 0.469 nan 8.270 nan 0.000 0.431 73 M N 0.308 119.942 119.600 0.057 0.000 2.326 73 M HA 0.291 4.771 4.480 0.000 0.000 0.292 73 M C -1.314 175.033 176.300 0.079 0.000 1.081 73 M CA -0.663 54.670 55.300 0.056 0.000 0.919 73 M CB 2.829 35.455 32.600 0.043 0.000 1.634 73 M HN 0.133 nan 8.290 nan 0.000 0.451 74 E N 1.878 122.130 120.200 0.086 0.000 2.317 74 E HA 0.665 5.015 4.350 0.000 0.000 0.270 74 E C -1.181 175.484 176.600 0.107 0.000 0.885 74 E CA -1.162 55.303 56.400 0.109 0.000 0.760 74 E CB 2.201 31.987 29.700 0.143 0.000 1.227 74 E HN 0.544 nan 8.360 nan 0.000 0.434 75 V N 0.997 120.979 119.914 0.113 0.000 2.432 75 V HA 0.533 4.653 4.120 0.000 0.000 0.271 75 V C -0.312 175.860 176.094 0.129 0.000 1.046 75 V CA -0.673 61.700 62.300 0.122 0.000 0.945 75 V CB 0.327 32.217 31.823 0.111 0.000 0.992 75 V HN 0.641 nan 8.190 nan 0.000 0.471 76 R N 3.471 124.066 120.500 0.158 0.000 2.540 76 R HA 0.588 4.928 4.340 0.000 0.000 0.287 76 R C 0.381 176.771 176.300 0.150 0.000 0.980 76 R CA -0.413 55.787 56.100 0.167 0.000 0.966 76 R CB 1.770 32.209 30.300 0.232 0.000 1.106 76 R HN 0.853 nan 8.270 nan 0.000 0.480 77 S N 0.838 116.600 115.700 0.102 0.000 2.589 77 S HA 0.240 4.710 4.470 0.000 0.000 0.265 77 S C -0.157 174.447 174.600 0.007 0.000 1.342 77 S CA -0.040 58.188 58.200 0.046 0.000 1.005 77 S CB 0.563 63.774 63.200 0.018 0.000 0.909 77 S HN 0.573 nan 8.310 nan 0.000 0.555 78 R N 1.357 121.816 120.500 -0.067 0.000 2.634 78 R HA 0.438 4.778 4.340 0.000 0.000 0.263 78 R C -1.887 174.283 176.300 -0.216 0.000 1.060 78 R CA -0.632 55.355 56.100 -0.188 0.000 0.898 78 R CB 0.874 31.064 30.300 -0.182 0.000 1.253 78 R HN 0.544 nan 8.270 nan 0.000 0.461 79 R N 3.570 123.902 120.500 -0.280 0.000 2.337 79 R HA 0.387 4.727 4.340 0.000 0.000 0.319 79 R C -0.385 175.726 176.300 -0.315 0.000 0.954 79 R CA -0.302 55.638 56.100 -0.266 0.000 0.840 79 R CB 1.523 31.697 30.300 -0.210 0.000 1.164 79 R HN 0.621 nan 8.270 nan 0.000 0.472 80 V N 1.768 121.461 119.914 -0.368 0.000 2.398 80 V HA 0.398 4.518 4.120 0.000 0.000 0.236 80 V C 0.847 176.780 176.094 -0.267 0.000 1.054 80 V CA 1.000 63.076 62.300 -0.374 0.000 1.060 80 V CB 0.027 31.549 31.823 -0.501 0.000 0.707 80 V HN 0.865 nan 8.190 nan 0.000 0.480 81 G N -1.950 106.697 108.800 -0.256 0.000 2.030 81 G HA2 0.526 4.486 3.960 0.000 0.000 0.309 81 G HA3 0.526 4.486 3.960 0.000 0.000 0.309 81 G C 0.346 175.159 174.900 -0.145 0.000 1.668 81 G CA 0.054 45.053 45.100 -0.169 0.000 0.926 81 G HN 1.087 nan 8.290 nan 0.000 0.652 82 G N -0.119 108.611 108.800 -0.117 0.000 2.253 82 G HA2 0.346 4.306 3.960 0.000 0.000 0.251 82 G HA3 0.346 4.306 3.960 0.000 0.000 0.251 82 G C 0.699 175.544 174.900 -0.092 0.000 0.998 82 G CA 1.354 46.403 45.100 -0.085 0.000 0.621 82 G HN 2.635 nan 8.290 nan 0.000 0.524 83 A N -0.935 121.795 122.820 -0.150 0.000 2.601 83 A HA 0.724 5.044 4.320 0.000 0.000 0.291 83 A C -0.967 176.465 177.584 -0.254 0.000 1.075 83 A CA -0.069 51.878 52.037 -0.150 0.000 0.671 83 A CB 0.565 19.511 19.000 -0.091 0.000 1.277 83 A HN 0.636 nan 8.150 nan 0.000 0.417 84 N N 0.896 119.485 118.700 -0.186 0.000 2.626 84 N HA 0.440 5.180 4.740 0.000 0.000 0.249 84 N C -0.702 174.732 175.510 -0.127 0.000 1.021 84 N CA -0.411 52.521 53.050 -0.197 0.000 0.886 84 N CB 0.894 39.308 38.487 -0.123 0.000 1.149 84 N HN 0.659 nan 8.380 nan 0.000 0.517 85 Y N 0.911 121.063 120.300 -0.245 0.000 2.130 85 Y HA -0.073 4.477 4.550 0.000 0.000 0.383 85 Y C 0.966 176.686 175.900 -0.301 0.000 1.258 85 Y CA -0.424 57.380 58.100 -0.492 0.000 1.776 85 Y CB 0.514 38.639 38.460 -0.559 0.000 1.501 85 Y HN 0.243 nan 8.280 nan 0.000 0.719 86 Q N 0.702 120.430 119.800 -0.121 0.000 2.616 86 Q HA 0.263 4.603 4.340 0.000 0.000 0.250 86 Q C -1.503 174.568 176.000 0.118 0.000 0.991 86 Q CA -0.455 55.364 55.803 0.026 0.000 0.707 86 Q CB 1.784 30.544 28.738 0.038 0.000 1.247 86 Q HN 0.331 nan 8.270 nan 0.000 0.491 87 V N 4.988 125.007 119.914 0.174 0.000 2.446 87 V HA 0.119 4.239 4.120 0.000 0.000 0.276 87 V C -1.689 174.535 176.094 0.216 0.000 1.030 87 V CA -0.701 61.746 62.300 0.245 0.000 1.033 87 V CB -0.098 31.934 31.823 0.349 0.000 0.993 87 V HN 0.506 nan 8.190 nan 0.000 0.477 88 P HA 0.581 nan 4.420 nan 0.000 0.279 88 P C -0.569 176.801 177.300 0.117 0.000 1.252 88 P CA -0.429 62.750 63.100 0.131 0.000 0.811 88 P CB 1.714 33.477 31.700 0.104 0.000 1.035 89 M N -2.018 117.631 119.600 0.081 0.000 3.369 89 M HA 0.343 4.823 4.480 0.000 0.000 0.430 89 M C -1.588 174.727 176.300 0.026 0.000 1.693 89 M CA -0.875 54.453 55.300 0.048 0.000 0.893 89 M CB 0.925 33.542 32.600 0.029 0.000 2.867 89 M HN 0.036 nan 8.290 nan 0.000 0.523 90 E N 1.237 121.435 120.200 -0.003 0.000 2.301 90 E HA 0.525 4.875 4.350 0.000 0.000 0.275 90 E C -1.033 175.557 176.600 -0.016 0.000 1.030 90 E CA -0.849 55.546 56.400 -0.008 0.000 0.852 90 E CB 2.121 31.808 29.700 -0.021 0.000 1.060 90 E HN 0.377 nan 8.360 nan 0.000 0.401 91 V N 2.460 122.372 119.914 -0.004 0.000 2.257 91 V HA 0.105 4.225 4.120 0.000 0.000 0.269 91 V C 0.199 176.280 176.094 -0.022 0.000 1.040 91 V CA -0.694 61.600 62.300 -0.009 0.000 0.813 91 V CB 0.848 32.682 31.823 0.017 0.000 1.065 91 V HN 0.604 nan 8.190 nan 0.000 0.457 92 S N 6.997 122.675 115.700 -0.037 0.000 2.561 92 S HA 0.054 4.524 4.470 0.000 0.000 0.294 92 S C -0.584 173.994 174.600 -0.036 0.000 1.294 92 S CA -0.352 57.825 58.200 -0.038 0.000 1.055 92 S CB 0.924 64.096 63.200 -0.047 0.000 0.819 92 S HN 0.671 nan 8.310 nan 0.000 0.503 93 P HA -0.202 nan 4.420 nan 0.000 0.216 93 P C 0.935 178.212 177.300 -0.038 0.000 1.154 93 P CA 1.439 64.520 63.100 -0.031 0.000 0.865 93 P CB 0.010 31.696 31.700 -0.024 0.000 0.789 94 R N -0.507 119.971 120.500 -0.037 0.000 2.211 94 R HA -0.123 4.218 4.340 0.000 0.000 0.240 94 R C 2.644 178.912 176.300 -0.053 0.000 1.144 94 R CA 1.341 57.417 56.100 -0.039 0.000 0.992 94 R CB -0.654 29.624 30.300 -0.036 0.000 0.869 94 R HN 0.246 nan 8.270 nan 0.000 0.462 95 R N 0.640 121.104 120.500 -0.061 0.000 2.072 95 R HA 0.010 4.350 4.340 0.000 0.000 0.214 95 R C 2.044 178.276 176.300 -0.113 0.000 1.168 95 R CA 0.500 56.549 56.100 -0.084 0.000 1.020 95 R CB 0.034 30.291 30.300 -0.072 0.000 0.914 95 R HN 0.125 nan 8.270 nan 0.000 0.449 96 Q N 0.477 120.226 119.800 -0.085 0.000 2.124 96 Q HA -0.379 3.961 4.340 0.000 0.000 0.215 96 Q C 2.092 178.020 176.000 -0.119 0.000 1.015 96 Q CA 2.632 58.385 55.803 -0.083 0.000 0.890 96 Q CB -0.188 28.529 28.738 -0.036 0.000 0.966 96 Q HN 0.472 nan 8.270 nan 0.000 0.412 97 Q N -0.298 119.447 119.800 -0.092 0.000 2.020 97 Q HA -0.138 4.202 4.340 0.000 0.000 0.198 97 Q C 2.172 178.106 176.000 -0.110 0.000 0.974 97 Q CA 1.720 57.474 55.803 -0.082 0.000 0.829 97 Q CB 0.076 28.786 28.738 -0.046 0.000 0.894 97 Q HN 0.282 nan 8.270 nan 0.000 0.433 98 S N 1.074 116.706 115.700 -0.114 0.000 2.381 98 S HA -0.241 4.229 4.470 0.000 0.000 0.230 98 S C 1.859 176.312 174.600 -0.246 0.000 1.052 98 S CA 1.520 59.640 58.200 -0.133 0.000 1.068 98 S CB -0.524 62.606 63.200 -0.118 0.000 0.918 98 S HN 0.314 nan 8.310 nan 0.000 0.448 99 L N 1.204 122.192 121.223 -0.392 0.000 1.925 99 L HA -0.151 4.189 4.340 0.000 0.000 0.215 99 L C 2.931 179.289 176.870 -0.853 0.000 1.082 99 L CA 1.298 55.640 54.840 -0.831 0.000 0.764 99 L CB -1.036 40.375 42.059 -1.081 0.000 0.887 99 L HN 0.359 nan 8.230 nan 0.000 0.432 100 A N 0.161 122.656 122.820 -0.542 0.000 1.909 100 A HA -0.286 4.034 4.320 0.000 0.000 0.221 100 A C 2.239 179.848 177.584 0.042 0.000 1.223 100 A CA 2.299 54.313 52.037 -0.039 0.000 0.658 100 A CB -1.211 17.812 19.000 0.038 0.000 0.831 100 A HN 0.428 nan 8.150 nan 0.000 0.462 101 L N -1.611 119.613 121.223 0.002 0.000 1.990 101 L HA -0.271 4.069 4.340 0.000 0.000 0.213 101 L C 2.866 179.840 176.870 0.173 0.000 1.072 101 L CA 2.192 57.134 54.840 0.170 0.000 0.755 101 L CB -0.573 41.584 42.059 0.164 0.000 0.889 101 L HN 0.487 nan 8.230 nan 0.000 0.432 102 R N -0.698 119.803 120.500 0.002 0.000 2.091 102 R HA -0.218 4.122 4.340 0.000 0.000 0.238 102 R C 2.286 178.670 176.300 0.140 0.000 1.136 102 R CA 1.861 57.961 56.100 -0.001 0.000 0.959 102 R CB -0.234 29.986 30.300 -0.133 0.000 0.856 102 R HN 0.342 nan 8.270 nan 0.000 0.437 103 W N 0.595 121.936 121.300 0.069 0.000 2.333 103 W HA -0.201 4.459 4.660 0.000 0.000 0.316 103 W C 2.027 178.597 176.519 0.085 0.000 1.215 103 W CA 0.476 57.857 57.345 0.060 0.000 1.278 103 W CB -1.060 28.425 29.460 0.041 0.000 1.154 103 W HN 0.157 nan 8.180 nan 0.000 0.486 104 L N -0.167 121.275 121.223 0.365 0.000 2.013 104 L HA -0.211 4.129 4.340 0.000 0.000 0.212 104 L C 2.259 179.316 176.870 0.312 0.000 1.073 104 L CA 1.568 56.596 54.840 0.312 0.000 0.753 104 L CB -1.891 40.373 42.059 0.341 0.000 0.890 104 L HN -0.126 nan 8.230 nan 0.000 0.432 105 V N -0.729 119.362 119.914 0.295 0.000 2.515 105 V HA -0.267 3.853 4.120 0.000 0.000 0.250 105 V C 2.519 178.677 176.094 0.107 0.000 1.058 105 V CA 1.308 63.693 62.300 0.142 0.000 1.064 105 V CB -0.442 31.378 31.823 -0.005 0.000 0.675 105 V HN 0.526 nan 8.190 nan 0.000 0.461 106 Q N -0.137 119.747 119.800 0.140 0.000 2.062 106 Q HA 0.012 4.352 4.340 0.000 0.000 0.196 106 Q C 2.421 178.484 176.000 0.106 0.000 0.967 106 Q CA 1.337 57.210 55.803 0.116 0.000 0.832 106 Q CB -0.393 28.435 28.738 0.150 0.000 0.899 106 Q HN 0.614 nan 8.270 nan 0.000 0.442 107 A N 1.100 123.997 122.820 0.128 0.000 2.076 107 A HA -0.139 4.181 4.320 0.000 0.000 0.220 107 A C 2.151 179.789 177.584 0.090 0.000 1.160 107 A CA 1.562 53.656 52.037 0.095 0.000 0.653 107 A CB -0.557 18.500 19.000 0.095 0.000 0.801 107 A HN 0.392 nan 8.150 nan 0.000 0.455 108 A N 0.169 123.053 122.820 0.107 0.000 1.874 108 A HA -0.103 4.217 4.320 0.000 0.000 0.214 108 A C 1.890 179.509 177.584 0.057 0.000 1.189 108 A CA 1.224 53.317 52.037 0.093 0.000 0.615 108 A CB -0.498 18.573 19.000 0.118 0.000 0.830 108 A HN 0.557 nan 8.150 nan 0.000 0.443 109 N N -0.029 118.701 118.700 0.051 0.000 2.364 109 N HA -0.153 4.587 4.740 0.000 0.000 0.183 109 N C 1.759 177.287 175.510 0.030 0.000 1.022 109 N CA 1.313 54.383 53.050 0.032 0.000 0.883 109 N CB -0.184 38.320 38.487 0.028 0.000 0.965 109 N HN 0.671 nan 8.380 nan 0.000 0.438 110 Q N 0.404 120.226 119.800 0.038 0.000 2.137 110 Q HA 0.071 4.411 4.340 0.000 0.000 0.198 110 Q C 0.449 176.466 176.000 0.028 0.000 0.960 110 Q CA 0.269 56.091 55.803 0.031 0.000 0.847 110 Q CB 0.142 28.900 28.738 0.033 0.000 0.915 110 Q HN 0.227 nan 8.270 nan 0.000 0.448 111 R N 1.988 122.509 120.500 0.034 0.000 2.644 111 R HA -0.091 4.249 4.340 0.000 0.000 0.265 111 R C -1.606 174.707 176.300 0.022 0.000 0.985 111 R CA -0.309 55.811 56.100 0.034 0.000 1.097 111 R CB 0.029 30.352 30.300 0.038 0.000 0.931 111 R HN 0.150 nan 8.270 nan 0.000 0.419 112 P HA -0.034 nan 4.420 nan 0.000 0.241 112 P C -0.676 176.629 177.300 0.008 0.000 1.191 112 P CA 0.610 63.720 63.100 0.018 0.000 0.771 112 P CB 0.303 32.017 31.700 0.025 0.000 0.929 113 E N 1.212 121.410 120.200 -0.004 0.000 2.415 113 E HA -0.021 4.329 4.350 0.000 0.000 0.260 113 E C 1.012 177.593 176.600 -0.032 0.000 1.016 113 E CA 0.248 56.624 56.400 -0.040 0.000 0.924 113 E CB 0.485 30.114 29.700 -0.118 0.000 0.961 113 E HN 0.331 nan 8.360 nan 0.000 0.459 114 R N 2.197 122.681 120.500 -0.026 0.000 2.299 114 R HA 0.082 4.422 4.340 0.000 0.000 0.197 114 R C 0.513 176.802 176.300 -0.019 0.000 0.971 114 R CA 0.294 56.385 56.100 -0.015 0.000 1.030 114 R CB 0.318 30.614 30.300 -0.006 0.000 0.932 114 R HN 0.186 nan 8.270 nan 0.000 0.477 115 R N -0.000 120.479 120.500 -0.035 0.000 2.445 115 R HA 0.352 4.692 4.340 0.000 0.000 0.308 115 R C 0.510 176.788 176.300 -0.037 0.000 0.961 115 R CA -0.235 55.846 56.100 -0.031 0.000 0.862 115 R CB 1.658 31.939 30.300 -0.032 0.000 1.144 115 R HN -0.019 nan 8.270 nan 0.000 0.447 116 A N 2.654 125.463 122.820 -0.017 0.000 1.978 116 A HA -0.190 4.130 4.320 0.000 0.000 0.220 116 A C 1.972 179.553 177.584 -0.005 0.000 1.170 116 A CA 2.084 54.116 52.037 -0.009 0.000 0.636 116 A CB -0.366 18.634 19.000 0.001 0.000 0.810 116 A HN 0.834 nan 8.150 nan 0.000 0.448 117 A N 0.062 122.878 122.820 -0.007 0.000 1.841 117 A HA -0.001 4.319 4.320 0.000 0.000 0.214 117 A C 2.293 179.858 177.584 -0.032 0.000 1.195 117 A CA 2.278 54.317 52.037 0.003 0.000 0.611 117 A CB -1.424 17.582 19.000 0.011 0.000 0.835 117 A HN 1.047 nan 8.150 nan 0.000 0.443 118 V N -0.942 118.910 119.914 -0.104 0.000 2.370 118 V HA -0.351 3.769 4.120 0.000 0.000 0.252 118 V C 2.295 178.173 176.094 -0.360 0.000 1.068 118 V CA 2.277 64.402 62.300 -0.293 0.000 1.061 118 V CB -1.276 30.288 31.823 -0.430 0.000 0.656 118 V HN 0.523 nan 8.190 nan 0.000 0.455 119 R N 0.369 120.762 120.500 -0.178 0.000 2.070 119 R HA -0.050 4.290 4.340 0.000 0.000 0.232 119 R C 2.416 178.748 176.300 0.053 0.000 1.138 119 R CA 1.958 58.022 56.100 -0.060 0.000 0.936 119 R CB -0.588 29.704 30.300 -0.014 0.000 0.839 119 R HN 0.458 nan 8.270 nan 0.000 0.429 120 I N 0.976 121.598 120.570 0.086 0.000 2.335 120 I HA -0.194 3.976 4.170 0.000 0.000 0.251 120 I C 2.457 178.685 176.117 0.185 0.000 1.129 120 I CA 1.275 62.692 61.300 0.194 0.000 1.402 120 I CB -1.563 36.576 38.000 0.232 0.000 1.069 120 I HN 0.159 nan 8.210 nan 0.000 0.424 121 A N 0.611 123.506 122.820 0.124 0.000 1.855 121 A HA -0.157 4.163 4.320 0.000 0.000 0.213 121 A C 2.196 179.912 177.584 0.220 0.000 1.195 121 A CA 0.989 53.112 52.037 0.143 0.000 0.610 121 A CB -1.162 17.918 19.000 0.133 0.000 0.837 121 A HN 0.465 nan 8.150 nan 0.000 0.444 122 H N -1.547 117.552 119.070 0.049 0.000 2.489 122 H HA -0.111 4.445 4.556 0.000 0.000 0.295 122 H C 1.889 177.245 175.328 0.046 0.000 1.082 122 H CA 1.247 57.319 56.048 0.040 0.000 1.295 122 H CB 0.312 30.095 29.762 0.036 0.000 1.380 122 H HN 0.524 nan 8.280 nan 0.000 0.548 123 E N 0.954 121.270 120.200 0.194 0.000 2.385 123 E HA 0.016 4.366 4.350 0.000 0.000 0.194 123 E C 1.693 178.361 176.600 0.113 0.000 1.013 123 E CA 0.115 56.603 56.400 0.146 0.000 0.866 123 E CB 0.085 29.885 29.700 0.166 0.000 0.832 123 E HN 0.406 nan 8.360 nan 0.000 0.500 124 L N -0.217 121.074 121.223 0.113 0.000 2.558 124 L HA 0.169 4.509 4.340 0.000 0.000 0.225 124 L C 1.944 178.832 176.870 0.030 0.000 1.128 124 L CA 0.140 55.016 54.840 0.061 0.000 0.868 124 L CB -0.042 42.070 42.059 0.089 0.000 1.006 124 L HN 0.229 nan 8.230 nan 0.000 0.454 125 M N -0.787 118.839 119.600 0.043 0.000 2.384 125 M HA -0.062 4.418 4.480 0.000 0.000 0.258 125 M C 1.417 177.718 176.300 0.001 0.000 1.130 125 M CA 1.330 56.637 55.300 0.012 0.000 1.187 125 M CB -0.139 32.460 32.600 -0.002 0.000 1.307 125 M HN 0.040 nan 8.290 nan 0.000 0.468 126 D N 0.847 121.255 120.400 0.014 0.000 2.263 126 D HA -0.054 4.586 4.640 0.000 0.000 0.208 126 D C 1.711 178.012 176.300 0.002 0.000 0.971 126 D CA 1.162 55.166 54.000 0.006 0.000 0.867 126 D CB 0.007 40.819 40.800 0.019 0.000 0.929 126 D HN 0.317 nan 8.370 nan 0.000 0.492 127 A N 0.373 123.196 122.820 0.005 0.000 1.935 127 A HA 0.250 4.570 4.320 0.000 0.000 0.214 127 A C 2.220 179.785 177.584 -0.032 0.000 1.178 127 A CA 1.227 53.258 52.037 -0.010 0.000 0.640 127 A CB -0.503 18.494 19.000 -0.006 0.000 0.825 127 A HN 0.185 nan 8.150 nan 0.000 0.447 128 A N 0.187 122.986 122.820 -0.036 0.000 1.883 128 A HA -0.221 4.099 4.320 0.000 0.000 0.217 128 A C 2.030 179.595 177.584 -0.033 0.000 1.186 128 A CA 1.941 53.952 52.037 -0.044 0.000 0.624 128 A CB -0.566 18.413 19.000 -0.035 0.000 0.822 128 A HN 0.664 nan 8.150 nan 0.000 0.444 129 E N -1.310 118.876 120.200 -0.024 0.000 2.028 129 E HA 0.114 4.464 4.350 0.000 0.000 0.191 129 E C 0.961 177.548 176.600 -0.021 0.000 0.988 129 E CA 1.005 57.392 56.400 -0.021 0.000 0.799 129 E CB -0.146 29.543 29.700 -0.020 0.000 0.755 129 E HN 0.817 nan 8.360 nan 0.000 0.447 130 G N 0.838 109.626 108.800 -0.021 0.000 2.441 130 G HA2 -0.142 3.818 3.960 0.000 0.000 0.139 130 G HA3 -0.142 3.818 3.960 0.000 0.000 0.139 130 G C 0.049 174.937 174.900 -0.020 0.000 1.067 130 G CA 0.088 45.176 45.100 -0.021 0.000 0.766 130 G HN 0.341 nan 8.290 nan 0.000 0.484 131 K N -1.009 119.380 120.400 -0.018 0.000 2.744 131 K HA 0.459 4.779 4.320 0.000 0.000 0.165 131 K C 0.920 177.512 176.600 -0.012 0.000 1.171 131 K CA 0.034 56.310 56.287 -0.018 0.000 1.150 131 K CB 0.271 32.762 32.500 -0.016 0.000 0.862 131 K HN 0.752 nan 8.250 nan 0.000 0.460 132 G N 0.283 109.079 108.800 -0.008 0.000 2.489 132 G HA2 0.347 4.307 3.960 0.000 0.000 0.271 132 G HA3 0.347 4.307 3.960 0.000 0.000 0.271 132 G C 0.775 175.673 174.900 -0.003 0.000 1.427 132 G CA -0.147 44.957 45.100 0.006 0.000 1.057 132 G HN 0.186 nan 8.290 nan 0.000 0.532 133 G N -0.908 107.900 108.800 0.013 0.000 2.459 133 G HA2 0.223 4.183 3.960 0.000 0.000 0.213 133 G HA3 0.223 4.183 3.960 0.000 0.000 0.213 133 G C 1.829 176.710 174.900 -0.032 0.000 1.155 133 G CA 1.460 46.558 45.100 -0.003 0.000 0.811 133 G HN 0.853 nan 8.290 nan 0.000 0.534 134 A N 0.392 123.218 122.820 0.009 0.000 2.014 134 A HA 0.192 4.512 4.320 0.000 0.000 0.218 134 A C 2.489 180.026 177.584 -0.079 0.000 1.163 134 A CA 1.419 53.463 52.037 0.011 0.000 0.652 134 A CB -0.341 18.748 19.000 0.149 0.000 0.808 134 A HN 0.212 nan 8.150 nan 0.000 0.449 135 V N 0.399 120.280 119.914 -0.055 0.000 2.343 135 V HA -0.208 3.912 4.120 0.000 0.000 0.247 135 V C 2.328 178.341 176.094 -0.134 0.000 1.051 135 V CA 1.946 64.202 62.300 -0.074 0.000 1.036 135 V CB -0.546 31.251 31.823 -0.043 0.000 0.654 135 V HN 0.393 nan 8.190 nan 0.000 0.451 136 K N 0.156 120.476 120.400 -0.133 0.000 2.362 136 K HA -0.045 4.275 4.320 0.000 0.000 0.200 136 K C 1.926 178.383 176.600 -0.238 0.000 1.046 136 K CA 0.826 57.026 56.287 -0.145 0.000 0.952 136 K CB -0.090 32.350 32.500 -0.100 0.000 0.753 136 K HN 0.439 nan 8.250 nan 0.000 0.466 137 K N 0.234 120.400 120.400 -0.389 0.000 2.352 137 K HA 0.010 4.330 4.320 0.000 0.000 0.194 137 K C 1.898 177.932 176.600 -0.943 0.000 1.038 137 K CA 0.146 56.026 56.287 -0.679 0.000 1.023 137 K CB 0.450 32.371 32.500 -0.964 0.000 0.840 137 K HN 0.027 nan 8.250 nan 0.000 0.519 138 K N 1.891 121.879 120.400 -0.687 0.000 2.044 138 K HA -0.072 4.248 4.320 0.000 0.000 0.204 138 K C 1.436 177.907 176.600 -0.214 0.000 1.045 138 K CA 1.073 57.087 56.287 -0.455 0.000 0.951 138 K CB 0.231 32.650 32.500 -0.136 0.000 0.738 138 K HN 0.047 nan 8.250 nan 0.000 0.443 139 E N 0.604 120.705 120.200 -0.164 0.000 2.204 139 E HA -0.188 4.162 4.350 0.000 0.000 0.194 139 E C 1.354 177.896 176.600 -0.096 0.000 0.989 139 E CA 1.245 57.587 56.400 -0.096 0.000 0.824 139 E CB -0.024 29.630 29.700 -0.076 0.000 0.756 139 E HN 0.391 nan 8.360 nan 0.000 0.477 140 D N -0.198 120.116 120.400 -0.144 0.000 2.312 140 D HA -0.088 4.552 4.640 0.000 0.000 0.211 140 D C 1.656 177.906 176.300 -0.084 0.000 0.964 140 D CA 0.362 54.295 54.000 -0.113 0.000 0.877 140 D CB 0.397 41.112 40.800 -0.141 0.000 0.924 140 D HN -0.072 nan 8.370 nan 0.000 0.515 141 V N 0.238 120.091 119.914 -0.101 0.000 2.725 141 V HA -0.072 4.048 4.120 0.000 0.000 0.247 141 V C 1.972 178.078 176.094 0.020 0.000 1.058 141 V CA 1.163 63.456 62.300 -0.011 0.000 1.080 141 V CB -0.174 31.678 31.823 0.048 0.000 0.713 141 V HN 0.208 nan 8.190 nan 0.000 0.465 142 E N 0.029 120.229 120.200 -0.001 0.000 2.106 142 E HA -0.177 4.173 4.350 0.000 0.000 0.192 142 E C 2.409 179.014 176.600 0.008 0.000 0.984 142 E CA 0.833 57.240 56.400 0.011 0.000 0.806 142 E CB -0.147 29.554 29.700 0.001 0.000 0.750 142 E HN 0.493 nan 8.360 nan 0.000 0.458 143 R N 0.192 120.689 120.500 -0.006 0.000 2.083 143 R HA -0.145 4.195 4.340 0.000 0.000 0.237 143 R C 2.389 178.698 176.300 0.015 0.000 1.137 143 R CA 1.406 57.505 56.100 -0.002 0.000 0.951 143 R CB -0.182 30.110 30.300 -0.012 0.000 0.851 143 R HN 0.179 nan 8.270 nan 0.000 0.434 144 M N 0.682 120.297 119.600 0.024 0.000 2.065 144 M HA -0.073 4.407 4.480 0.000 0.000 0.259 144 M C 1.535 177.870 176.300 0.058 0.000 1.071 144 M CA 1.210 56.537 55.300 0.046 0.000 1.109 144 M CB -1.317 31.315 32.600 0.055 0.000 1.313 144 M HN 0.076 nan 8.290 nan 0.000 0.408 145 A N 0.048 122.902 122.820 0.057 0.000 2.433 145 A HA 0.083 4.403 4.320 0.000 0.000 0.250 145 A C 1.298 178.903 177.584 0.035 0.000 1.113 145 A CA 0.324 52.394 52.037 0.055 0.000 0.794 145 A CB 0.095 19.127 19.000 0.053 0.000 1.067 145 A HN 0.629 nan 8.150 nan 0.000 0.510 146 E N -2.071 118.144 120.200 0.025 0.000 4.474 146 E HA -0.406 3.944 4.350 0.000 0.000 0.187 146 E C 1.743 178.340 176.600 -0.005 0.000 1.300 146 E CA 2.460 58.863 56.400 0.005 0.000 2.301 146 E CB -1.869 27.833 29.700 0.002 0.000 1.864 146 E HN 1.192 nan 8.360 nan 0.000 0.361 147 A N 1.042 123.865 122.820 0.005 0.000 1.908 147 A HA -0.142 4.178 4.320 0.000 0.000 0.218 147 A C 1.704 179.292 177.584 0.008 0.000 1.181 147 A CA 1.891 53.929 52.037 0.002 0.000 0.627 147 A CB -0.435 18.574 19.000 0.015 0.000 0.818 147 A HN 0.391 nan 8.150 nan 0.000 0.445 148 N N -1.012 117.719 118.700 0.052 0.000 2.398 148 N HA -0.011 4.729 4.740 0.000 0.000 0.188 148 N C 1.442 176.992 175.510 0.065 0.000 1.122 148 N CA 0.049 53.172 53.050 0.123 0.000 0.866 148 N CB -0.030 38.577 38.487 0.199 0.000 0.970 148 N HN 0.509 nan 8.380 nan 0.000 0.462 149 R N 1.310 121.809 120.500 -0.002 0.000 2.355 149 R HA -0.055 4.285 4.340 0.000 0.000 0.219 149 R C 1.831 178.062 176.300 -0.114 0.000 1.107 149 R CA 0.651 56.736 56.100 -0.025 0.000 1.021 149 R CB 0.029 30.316 30.300 -0.022 0.000 0.852 149 R HN 0.111 nan 8.270 nan 0.000 0.475 150 A N 0.538 123.207 122.820 -0.252 0.000 1.873 150 A HA -0.193 4.127 4.320 0.000 0.000 0.218 150 A C 0.666 177.932 177.584 -0.530 0.000 1.193 150 A CA 1.180 52.926 52.037 -0.486 0.000 0.629 150 A CB -0.520 18.000 19.000 -0.801 0.000 0.826 150 A HN 0.481 nan 8.150 nan 0.000 0.447 151 Y N -0.885 119.278 120.300 -0.227 0.000 2.880 151 Y HA 0.574 5.124 4.550 0.000 0.000 0.386 151 Y C 1.342 177.072 175.900 -0.284 0.000 1.172 151 Y CA -0.133 57.721 58.100 -0.409 0.000 1.770 151 Y CB -0.520 37.675 38.460 -0.441 0.000 1.809 151 Y HN 0.247 nan 8.280 nan 0.000 0.472 152 A N -0.176 122.614 122.820 -0.049 0.000 2.197 152 A HA -0.038 4.282 4.320 0.000 0.000 0.210 152 A C 1.601 179.219 177.584 0.056 0.000 1.180 152 A CA 0.112 52.167 52.037 0.031 0.000 0.846 152 A CB -0.512 18.512 19.000 0.041 0.000 0.884 152 A HN 0.712 nan 8.150 nan 0.000 0.487 153 H N -1.865 117.147 119.070 -0.098 0.000 2.566 153 H HA 0.107 4.663 4.556 0.000 0.000 0.280 153 H C -0.252 175.235 175.328 0.265 0.000 1.042 153 H CA 0.048 56.111 56.048 0.026 0.000 1.168 153 H CB -0.895 28.860 29.762 -0.013 0.000 1.340 153 H HN 0.682 nan 8.280 nan 0.000 0.597 154 Y N 0.985 121.224 120.300 -0.102 0.000 2.751 154 Y HA 0.297 4.847 4.550 0.000 0.000 0.289 154 Y C 1.287 177.331 175.900 0.241 0.000 1.110 154 Y CA -0.772 57.334 58.100 0.010 0.000 1.251 154 Y CB 0.442 38.883 38.460 -0.032 0.000 1.178 154 Y HN 0.094 nan 8.280 nan 0.000 0.540 155 R N 0.773 121.475 120.500 0.337 0.000 2.211 155 R HA -0.179 4.161 4.340 0.000 0.000 0.240 155 R C 0.633 177.084 176.300 0.253 0.000 1.144 155 R CA 1.055 57.313 56.100 0.263 0.000 0.992 155 R CB -0.317 30.062 30.300 0.131 0.000 0.869 155 R HN 0.508 nan 8.270 nan 0.000 0.462 156 W N 0.000 121.346 121.300 0.077 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.373 57.345 0.046 0.000 1.226 156 W CB 0.000 29.477 29.460 0.028 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535