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 2r5u_1_D DATA FIRST_RESID 22 DATA SEQUENCE RQPPQDLAAE QSVLGGMLLS KDAIADVLER LRPGDFYRPA HQNVYDAILD DATA SEQUENCE LYGRGEPADA VTVAAELDRR GLLRRIGGAP YLHTLISTVP TAANAGYYAS DATA SEQUENCE IVAEKALLRR LVEAGTRVVQ YGYAGXXXXX XAEVVDRAQA EIYDV 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 22 R HA 0.000 nan 4.340 nan 0.000 0.208 22 R C 0.000 176.282 176.300 -0.030 0.000 0.893 22 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 22 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 23 Q N 2.510 122.282 119.800 -0.046 0.000 2.289 23 Q HA 0.299 4.639 4.340 0.000 0.000 0.273 23 Q C -1.793 174.145 176.000 -0.103 0.000 1.029 23 Q CA -1.343 54.412 55.803 -0.079 0.000 0.896 23 Q CB 0.621 29.307 28.738 -0.088 0.000 1.182 23 Q HN 0.523 nan 8.270 nan 0.000 0.385 24 P HA 0.117 nan 4.420 nan 0.000 0.268 24 P C -2.534 174.637 177.300 -0.215 0.000 1.204 24 P CA -0.948 62.062 63.100 -0.149 0.000 0.768 24 P CB 0.094 31.703 31.700 -0.151 0.000 0.842 25 P HA 0.031 nan 4.420 nan 0.000 0.264 25 P C -0.586 176.622 177.300 -0.153 0.000 1.193 25 P CA 0.475 63.505 63.100 -0.117 0.000 0.763 25 P CB 0.241 31.902 31.700 -0.066 0.000 0.810 26 Q N 1.133 120.843 119.800 -0.149 0.000 2.702 26 Q HA 0.498 4.838 4.340 0.000 0.000 0.289 26 Q C -2.043 173.912 176.000 -0.075 0.000 0.923 26 Q CA -0.895 54.828 55.803 -0.132 0.000 0.787 26 Q CB 1.397 29.963 28.738 -0.287 0.000 1.476 26 Q HN 0.159 nan 8.270 nan 0.000 0.402 27 D N 1.764 122.148 120.400 -0.027 0.000 2.336 27 D HA 0.289 4.929 4.640 0.000 0.000 0.248 27 D C 0.325 176.649 176.300 0.039 0.000 1.326 27 D CA -0.366 53.631 54.000 -0.006 0.000 0.973 27 D CB 1.150 41.945 40.800 -0.008 0.000 1.255 27 D HN 0.710 nan 8.370 nan 0.000 0.558 28 L N 1.934 123.196 121.223 0.064 0.000 2.141 28 L HA -0.062 4.278 4.340 0.000 0.000 0.209 28 L C 2.452 179.386 176.870 0.106 0.000 1.094 28 L CA 1.198 56.127 54.840 0.148 0.000 0.763 28 L CB -0.269 41.888 42.059 0.162 0.000 0.908 28 L HN 0.376 nan 8.230 nan 0.000 0.437 29 A N 0.237 123.077 122.820 0.034 0.000 1.933 29 A HA -0.126 4.194 4.320 0.000 0.000 0.218 29 A C 2.541 180.073 177.584 -0.087 0.000 1.175 29 A CA 1.648 53.669 52.037 -0.028 0.000 0.628 29 A CB -0.528 18.445 19.000 -0.045 0.000 0.814 29 A HN 0.389 nan 8.150 nan 0.000 0.444 30 A N -0.219 122.570 122.820 -0.052 0.000 1.898 30 A HA -0.124 4.196 4.320 0.000 0.000 0.216 30 A C 1.908 179.480 177.584 -0.020 0.000 1.181 30 A CA 1.470 53.476 52.037 -0.052 0.000 0.620 30 A CB -0.481 18.529 19.000 0.018 0.000 0.819 30 A HN 0.618 nan 8.150 nan 0.000 0.442 31 E N -0.203 120.010 120.200 0.023 0.000 2.058 31 E HA -0.266 4.084 4.350 0.000 0.000 0.194 31 E C 2.288 178.853 176.600 -0.058 0.000 0.997 31 E CA 1.604 58.062 56.400 0.097 0.000 0.801 31 E CB -0.262 29.592 29.700 0.256 0.000 0.746 31 E HN 0.735 nan 8.360 nan 0.000 0.450 32 Q N 0.258 119.965 119.800 -0.155 0.000 2.096 32 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 32 Q C 2.367 178.265 176.000 -0.169 0.000 0.982 32 Q CA 1.501 57.178 55.803 -0.209 0.000 0.850 32 Q CB -0.016 28.647 28.738 -0.125 0.000 0.901 32 Q HN 0.095 nan 8.270 nan 0.000 0.422 33 S N 0.113 115.697 115.700 -0.193 0.000 2.383 33 S HA -0.095 4.375 4.470 0.000 0.000 0.227 33 S C 2.138 176.717 174.600 -0.035 0.000 1.026 33 S CA 0.876 58.910 58.200 -0.277 0.000 0.981 33 S CB -0.161 62.564 63.200 -0.792 0.000 0.818 33 S HN 0.132 nan 8.310 nan 0.000 0.472 34 V N 2.408 122.371 119.914 0.081 0.000 2.255 34 V HA -0.192 3.928 4.120 0.000 0.000 0.247 34 V C 2.206 178.395 176.094 0.159 0.000 1.051 34 V CA 1.699 64.124 62.300 0.208 0.000 1.018 34 V CB -0.728 31.238 31.823 0.238 0.000 0.641 34 V HN 0.422 nan 8.190 nan 0.000 0.445 35 L N 0.064 121.345 121.223 0.096 0.000 2.056 35 L HA -0.059 4.281 4.340 0.000 0.000 0.207 35 L C 2.679 179.544 176.870 -0.008 0.000 1.078 35 L CA 1.660 56.519 54.840 0.033 0.000 0.749 35 L CB -1.271 40.739 42.059 -0.083 0.000 0.901 35 L HN 0.473 nan 8.230 nan 0.000 0.433 36 G N 0.051 108.823 108.800 -0.047 0.000 2.491 36 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 36 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 36 G C 1.597 176.499 174.900 0.002 0.000 1.180 36 G CA 0.859 45.927 45.100 -0.053 0.000 0.774 36 G HN 0.481 nan 8.290 nan 0.000 0.562 37 G N 0.617 109.449 108.800 0.053 0.000 2.440 37 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 37 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 37 G C 1.930 176.863 174.900 0.055 0.000 1.154 37 G CA 1.126 46.278 45.100 0.086 0.000 0.767 37 G HN 0.436 nan 8.290 nan 0.000 0.552 38 M N -0.128 119.504 119.600 0.053 0.000 2.159 38 M HA 0.073 4.553 4.480 0.000 0.000 0.263 38 M C 2.463 178.766 176.300 0.005 0.000 1.063 38 M CA 1.006 56.319 55.300 0.021 0.000 1.110 38 M CB -0.353 32.264 32.600 0.029 0.000 1.374 38 M HN 0.123 nan 8.290 nan 0.000 0.411 39 L N -0.267 120.960 121.223 0.006 0.000 2.362 39 L HA -0.129 4.211 4.340 0.000 0.000 0.219 39 L C 1.867 178.744 176.870 0.012 0.000 1.134 39 L CA 0.657 55.499 54.840 0.003 0.000 0.807 39 L CB -0.250 41.804 42.059 -0.008 0.000 0.927 39 L HN 0.370 nan 8.230 nan 0.000 0.447 40 L N -2.416 118.817 121.223 0.017 0.000 2.638 40 L HA 0.185 4.525 4.340 0.000 0.000 0.232 40 L C 0.617 177.503 176.870 0.027 0.000 1.099 40 L CA 0.047 54.900 54.840 0.022 0.000 0.883 40 L CB 0.634 42.707 42.059 0.023 0.000 1.136 40 L HN 0.068 nan 8.230 nan 0.000 0.492 41 S N -0.472 115.245 115.700 0.027 0.000 2.626 41 S HA 0.182 4.652 4.470 0.000 0.000 0.275 41 S C 0.316 174.933 174.600 0.029 0.000 1.175 41 S CA -0.722 57.496 58.200 0.030 0.000 0.982 41 S CB 1.730 64.948 63.200 0.031 0.000 1.093 41 S HN 0.152 nan 8.310 nan 0.000 0.472 42 K N 2.753 123.183 120.400 0.050 0.000 2.147 42 K HA -0.101 4.219 4.320 0.000 0.000 0.205 42 K C 0.567 177.206 176.600 0.065 0.000 1.049 42 K CA 2.069 58.407 56.287 0.086 0.000 0.936 42 K CB -0.135 32.443 32.500 0.129 0.000 0.722 42 K HN 0.651 nan 8.250 nan 0.000 0.446 43 D N 0.366 120.794 120.400 0.047 0.000 2.178 43 D HA -0.114 4.526 4.640 0.000 0.000 0.202 43 D C 1.667 177.964 176.300 -0.006 0.000 0.974 43 D CA 1.149 55.168 54.000 0.030 0.000 0.841 43 D CB -0.106 40.709 40.800 0.026 0.000 0.953 43 D HN 0.325 nan 8.370 nan 0.000 0.478 44 A N 0.523 123.338 122.820 -0.009 0.000 1.902 44 A HA -0.139 4.181 4.320 0.000 0.000 0.217 44 A C 2.240 179.791 177.584 -0.056 0.000 1.181 44 A CA 0.885 52.911 52.037 -0.017 0.000 0.623 44 A CB -0.706 18.302 19.000 0.014 0.000 0.818 44 A HN 0.209 nan 8.150 nan 0.000 0.443 45 I N -0.143 120.353 120.570 -0.123 0.000 2.208 45 I HA -0.299 3.871 4.170 0.000 0.000 0.245 45 I C 2.973 178.894 176.117 -0.327 0.000 1.097 45 I CA 1.081 62.207 61.300 -0.291 0.000 1.363 45 I CB -0.440 37.224 38.000 -0.561 0.000 1.051 45 I HN 0.353 nan 8.210 nan 0.000 0.413 46 A N 0.754 123.434 122.820 -0.233 0.000 1.883 46 A HA -0.254 4.066 4.320 0.000 0.000 0.217 46 A C 1.991 179.541 177.584 -0.056 0.000 1.186 46 A CA 2.196 54.180 52.037 -0.088 0.000 0.624 46 A CB -0.654 18.366 19.000 0.033 0.000 0.822 46 A HN 0.367 nan 8.150 nan 0.000 0.444 47 D N -0.313 120.054 120.400 -0.056 0.000 2.117 47 D HA -0.109 4.531 4.640 0.000 0.000 0.197 47 D C 2.069 178.339 176.300 -0.051 0.000 0.987 47 D CA 1.583 55.546 54.000 -0.062 0.000 0.829 47 D CB -0.461 40.291 40.800 -0.081 0.000 0.961 47 D HN 0.239 nan 8.370 nan 0.000 0.460 48 V N 1.127 121.027 119.914 -0.023 0.000 2.453 48 V HA -0.143 3.977 4.120 0.000 0.000 0.247 48 V C 2.639 178.777 176.094 0.074 0.000 1.048 48 V CA 0.738 63.061 62.300 0.039 0.000 1.049 48 V CB -0.327 31.573 31.823 0.128 0.000 0.672 48 V HN 0.199 nan 8.190 nan 0.000 0.457 49 L N -0.065 121.184 121.223 0.043 0.000 2.127 49 L HA -0.227 4.113 4.340 0.000 0.000 0.211 49 L C 2.509 179.413 176.870 0.057 0.000 1.089 49 L CA 1.658 56.538 54.840 0.067 0.000 0.757 49 L CB -0.355 41.699 42.059 -0.008 0.000 0.899 49 L HN 0.458 nan 8.230 nan 0.000 0.434 50 E N -0.748 119.463 120.200 0.020 0.000 2.347 50 E HA -0.151 4.199 4.350 0.000 0.000 0.196 50 E C 1.920 178.519 176.600 -0.001 0.000 1.008 50 E CA 0.587 56.991 56.400 0.007 0.000 0.852 50 E CB 0.193 29.885 29.700 -0.014 0.000 0.783 50 E HN 0.458 nan 8.360 nan 0.000 0.505 51 R N -0.659 119.838 120.500 -0.004 0.000 2.316 51 R HA 0.297 4.637 4.340 0.000 0.000 0.201 51 R C 0.372 176.647 176.300 -0.041 0.000 0.888 51 R CA 0.057 56.139 56.100 -0.031 0.000 1.041 51 R CB 0.863 31.129 30.300 -0.057 0.000 1.115 51 R HN -0.021 nan 8.270 nan 0.000 0.559 52 L N -0.377 120.838 121.223 -0.014 0.000 2.303 52 L HA 0.721 5.061 4.340 0.000 0.000 0.256 52 L C -0.257 176.625 176.870 0.019 0.000 1.034 52 L CA -1.168 53.628 54.840 -0.074 0.000 0.832 52 L CB 1.828 43.753 42.059 -0.223 0.000 1.403 52 L HN -0.007 nan 8.230 nan 0.000 0.419 53 R N 0.392 120.874 120.500 -0.029 0.000 2.837 53 R HA 0.568 4.908 4.340 0.000 0.000 0.271 53 R C -2.438 173.894 176.300 0.053 0.000 0.993 53 R CA -1.598 54.557 56.100 0.091 0.000 0.931 53 R CB -0.105 30.239 30.300 0.073 0.000 1.206 53 R HN 0.448 nan 8.270 nan 0.000 0.474 54 P HA -0.212 nan 4.420 nan 0.000 0.217 54 P C 1.341 178.781 177.300 0.232 0.000 1.151 54 P CA 2.097 65.376 63.100 0.299 0.000 0.849 54 P CB -0.093 31.790 31.700 0.306 0.000 0.787 55 G N -0.440 108.439 108.800 0.132 0.000 2.598 55 G HA2 -0.160 3.800 3.960 0.000 0.000 0.215 55 G HA3 -0.160 3.800 3.960 0.000 0.000 0.215 55 G C 1.041 175.972 174.900 0.053 0.000 1.131 55 G CA 0.254 45.408 45.100 0.090 0.000 0.785 55 G HN 0.162 nan 8.290 nan 0.000 0.539 56 D N 0.195 120.584 120.400 -0.019 0.000 2.264 56 D HA -0.012 4.628 4.640 0.000 0.000 0.208 56 D C 0.359 176.556 176.300 -0.173 0.000 0.966 56 D CA 0.230 54.145 54.000 -0.141 0.000 0.864 56 D CB -0.106 40.523 40.800 -0.286 0.000 0.933 56 D HN 0.287 nan 8.370 nan 0.000 0.499 57 F N 0.094 120.028 119.950 -0.026 0.000 2.456 57 F HA 0.073 4.600 4.527 0.000 0.000 0.358 57 F C 1.510 177.368 175.800 0.096 0.000 1.095 57 F CA -0.591 57.438 58.000 0.049 0.000 1.216 57 F CB 0.584 39.618 39.000 0.057 0.000 1.125 57 F HN -0.149 nan 8.300 nan 0.000 0.549 58 Y N 3.204 123.621 120.300 0.194 0.000 2.184 58 Y HA 0.054 4.604 4.550 0.000 0.000 0.290 58 Y C 1.107 177.061 175.900 0.090 0.000 1.129 58 Y CA 1.001 59.165 58.100 0.108 0.000 1.144 58 Y CB 0.228 38.731 38.460 0.071 0.000 0.995 58 Y HN 0.287 nan 8.280 nan 0.000 0.513 59 R N 1.368 121.940 120.500 0.120 0.000 2.298 59 R HA 0.108 4.448 4.340 0.000 0.000 0.310 59 R C -1.982 174.258 176.300 -0.100 0.000 1.068 59 R CA -1.501 54.532 56.100 -0.111 0.000 0.957 59 R CB 0.390 30.509 30.300 -0.302 0.000 1.003 59 R HN 0.171 nan 8.270 nan 0.000 0.454 60 P HA -0.248 nan 4.420 nan 0.000 0.216 60 P C 1.164 178.420 177.300 -0.074 0.000 1.157 60 P CA 1.733 64.779 63.100 -0.090 0.000 0.880 60 P CB 0.152 31.789 31.700 -0.105 0.000 0.791 61 A N -0.740 122.002 122.820 -0.129 0.000 1.917 61 A HA -0.301 4.019 4.320 0.000 0.000 0.219 61 A C 2.043 179.631 177.584 0.007 0.000 1.182 61 A CA 2.043 54.019 52.037 -0.103 0.000 0.633 61 A CB -1.962 16.908 19.000 -0.215 0.000 0.819 61 A HN 0.340 nan 8.150 nan 0.000 0.448 62 H N -1.106 117.939 119.070 -0.042 0.000 2.389 62 H HA -0.103 4.453 4.556 0.000 0.000 0.299 62 H C 2.418 177.489 175.328 -0.429 0.000 1.081 62 H CA 1.202 57.129 56.048 -0.201 0.000 1.345 62 H CB -0.007 29.694 29.762 -0.102 0.000 1.393 62 H HN 0.635 nan 8.280 nan 0.000 0.520 63 Q N 0.503 120.251 119.800 -0.086 0.000 2.084 63 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 63 Q C 1.925 177.930 176.000 0.009 0.000 0.978 63 Q CA 1.155 56.941 55.803 -0.028 0.000 0.844 63 Q CB 0.054 28.835 28.738 0.072 0.000 0.898 63 Q HN 0.473 nan 8.270 nan 0.000 0.426 64 N N 0.072 118.772 118.700 0.001 0.000 2.084 64 N HA -0.120 4.620 4.740 0.000 0.000 0.190 64 N C 1.928 177.444 175.510 0.010 0.000 1.030 64 N CA 1.131 54.188 53.050 0.012 0.000 0.849 64 N CB -0.428 38.063 38.487 0.006 0.000 1.012 64 N HN 0.048 nan 8.380 nan 0.000 0.423 65 V N 0.909 120.827 119.914 0.006 0.000 2.255 65 V HA -0.262 3.858 4.120 0.000 0.000 0.247 65 V C 2.082 178.161 176.094 -0.025 0.000 1.051 65 V CA 1.531 63.832 62.300 0.001 0.000 1.018 65 V CB -0.802 31.035 31.823 0.024 0.000 0.641 65 V HN 0.239 nan 8.190 nan 0.000 0.445 66 Y N 1.473 121.641 120.300 -0.221 0.000 2.114 66 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 66 Y C 2.397 178.261 175.900 -0.060 0.000 1.165 66 Y CA 2.164 60.150 58.100 -0.189 0.000 1.148 66 Y CB -0.436 37.830 38.460 -0.323 0.000 0.972 66 Y HN 0.339 nan 8.280 nan 0.000 0.504 67 D N -0.229 120.175 120.400 0.007 0.000 2.097 67 D HA -0.177 4.463 4.640 0.000 0.000 0.195 67 D C 2.326 178.586 176.300 -0.066 0.000 0.989 67 D CA 1.490 55.475 54.000 -0.024 0.000 0.827 67 D CB -0.721 40.106 40.800 0.045 0.000 0.966 67 D HN 0.460 nan 8.370 nan 0.000 0.456 68 A N 0.838 123.632 122.820 -0.044 0.000 1.865 68 A HA -0.189 4.131 4.320 0.000 0.000 0.217 68 A C 2.405 179.957 177.584 -0.053 0.000 1.191 68 A CA 1.249 53.266 52.037 -0.034 0.000 0.623 68 A CB -0.889 18.103 19.000 -0.014 0.000 0.826 68 A HN 0.214 nan 8.150 nan 0.000 0.444 69 I N -0.193 120.322 120.570 -0.093 0.000 2.151 69 I HA -0.298 3.872 4.170 0.000 0.000 0.243 69 I C 2.420 178.478 176.117 -0.099 0.000 1.080 69 I CA 1.339 62.578 61.300 -0.102 0.000 1.339 69 I CB -0.374 37.536 38.000 -0.150 0.000 1.039 69 I HN 0.306 nan 8.210 nan 0.000 0.409 70 L N -0.055 121.043 121.223 -0.208 0.000 2.083 70 L HA -0.250 4.090 4.340 0.000 0.000 0.209 70 L C 2.381 179.255 176.870 0.008 0.000 1.083 70 L CA 1.450 56.209 54.840 -0.134 0.000 0.752 70 L CB -0.815 41.092 42.059 -0.255 0.000 0.899 70 L HN 0.428 nan 8.230 nan 0.000 0.433 71 D N 0.563 120.953 120.400 -0.016 0.000 2.084 71 D HA -0.180 4.460 4.640 0.000 0.000 0.194 71 D C 2.395 178.706 176.300 0.019 0.000 0.990 71 D CA 1.258 55.262 54.000 0.006 0.000 0.826 71 D CB 0.120 40.918 40.800 -0.003 0.000 0.971 71 D HN 0.230 nan 8.370 nan 0.000 0.453 72 L N -0.066 121.170 121.223 0.021 0.000 1.990 72 L HA -0.248 4.092 4.340 0.000 0.000 0.213 72 L C 2.722 179.623 176.870 0.052 0.000 1.072 72 L CA 1.570 56.427 54.840 0.029 0.000 0.755 72 L CB -0.813 41.264 42.059 0.030 0.000 0.889 72 L HN 0.174 nan 8.230 nan 0.000 0.432 73 Y N 0.935 121.206 120.300 -0.049 0.000 2.151 73 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 73 Y C 2.306 178.186 175.900 -0.033 0.000 1.166 73 Y CA 1.706 59.781 58.100 -0.043 0.000 1.163 73 Y CB -0.709 37.715 38.460 -0.059 0.000 0.974 73 Y HN 0.115 nan 8.280 nan 0.000 0.511 74 G N -0.343 108.468 108.800 0.018 0.000 2.470 74 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 74 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 74 G C 1.649 176.495 174.900 -0.090 0.000 1.121 74 G CA 0.534 45.604 45.100 -0.050 0.000 0.766 74 G HN 0.386 nan 8.290 nan 0.000 0.553 75 R N -0.288 120.169 120.500 -0.072 0.000 2.317 75 R HA 0.228 4.568 4.340 0.000 0.000 0.208 75 R C 1.603 177.852 176.300 -0.085 0.000 0.914 75 R CA 0.388 56.450 56.100 -0.062 0.000 1.060 75 R CB 0.234 30.514 30.300 -0.033 0.000 1.015 75 R HN 0.308 nan 8.270 nan 0.000 0.498 76 G N 1.674 110.387 108.800 -0.144 0.000 2.198 76 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 76 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 76 G C -0.280 174.571 174.900 -0.082 0.000 1.025 76 G CA 0.099 45.112 45.100 -0.146 0.000 0.769 76 G HN 0.228 nan 8.290 nan 0.000 0.507 77 E N 0.828 120.996 120.200 -0.053 0.000 2.191 77 E HA 0.378 4.728 4.350 0.000 0.000 0.278 77 E C -2.088 174.519 176.600 0.012 0.000 0.972 77 E CA -1.985 54.405 56.400 -0.016 0.000 0.804 77 E CB 1.501 31.197 29.700 -0.008 0.000 1.110 77 E HN 0.174 nan 8.360 nan 0.000 0.394 78 P HA 0.006 nan 4.420 nan 0.000 0.264 78 P C -1.014 176.309 177.300 0.039 0.000 1.183 78 P CA 0.022 63.142 63.100 0.034 0.000 0.763 78 P CB 0.484 32.197 31.700 0.022 0.000 0.807 79 A N 2.862 125.713 122.820 0.052 0.000 2.328 79 A HA 0.558 4.878 4.320 0.000 0.000 0.318 79 A C -0.243 177.356 177.584 0.025 0.000 1.347 79 A CA -0.389 51.670 52.037 0.037 0.000 0.842 79 A CB 0.115 19.140 19.000 0.042 0.000 1.148 79 A HN 0.582 nan 8.150 nan 0.000 0.499 80 D N 0.931 121.343 120.400 0.019 0.000 2.636 80 D HA 0.615 5.255 4.640 0.000 0.000 0.275 80 D C 1.012 177.321 176.300 0.015 0.000 1.130 80 D CA 0.002 54.012 54.000 0.017 0.000 1.031 80 D CB 0.889 41.701 40.800 0.019 0.000 1.451 80 D HN 0.269 nan 8.370 nan 0.000 0.505 81 A N -0.169 122.661 122.820 0.018 0.000 1.903 81 A HA -0.154 4.166 4.320 0.000 0.000 0.219 81 A C 2.103 179.700 177.584 0.022 0.000 1.191 81 A CA 2.514 54.564 52.037 0.022 0.000 0.638 81 A CB -1.141 17.878 19.000 0.033 0.000 0.823 81 A HN 0.389 nan 8.150 nan 0.000 0.451 82 V N 0.250 120.175 119.914 0.019 0.000 2.270 82 V HA -0.222 3.898 4.120 0.000 0.000 0.245 82 V C 2.999 179.102 176.094 0.014 0.000 1.043 82 V CA 2.473 64.782 62.300 0.016 0.000 1.014 82 V CB -1.491 30.339 31.823 0.013 0.000 0.645 82 V HN 0.842 nan 8.190 nan 0.000 0.447 83 T N -2.068 112.494 114.554 0.014 0.000 2.867 83 T HA -0.104 4.246 4.350 0.000 0.000 0.268 83 T C 1.803 176.510 174.700 0.012 0.000 1.057 83 T CA 1.458 63.565 62.100 0.012 0.000 1.136 83 T CB -0.344 68.531 68.868 0.012 0.000 0.874 83 T HN 0.207 nan 8.240 nan 0.000 0.466 84 V N 1.987 121.908 119.914 0.012 0.000 2.379 84 V HA 0.012 4.132 4.120 0.000 0.000 0.245 84 V C 3.251 179.354 176.094 0.016 0.000 1.044 84 V CA 1.432 63.739 62.300 0.011 0.000 1.036 84 V CB -1.351 30.476 31.823 0.007 0.000 0.664 84 V HN 0.667 nan 8.190 nan 0.000 0.453 85 A N 0.169 123.002 122.820 0.021 0.000 1.908 85 A HA -0.180 4.140 4.320 0.000 0.000 0.218 85 A C 2.434 180.029 177.584 0.018 0.000 1.181 85 A CA 2.251 54.303 52.037 0.025 0.000 0.627 85 A CB -0.825 18.192 19.000 0.028 0.000 0.818 85 A HN 0.571 nan 8.150 nan 0.000 0.445 86 A N -0.330 122.498 122.820 0.014 0.000 1.877 86 A HA -0.173 4.147 4.320 0.000 0.000 0.216 86 A C 1.985 179.575 177.584 0.009 0.000 1.186 86 A CA 2.223 54.266 52.037 0.010 0.000 0.620 86 A CB -0.530 18.475 19.000 0.009 0.000 0.822 86 A HN 0.577 nan 8.150 nan 0.000 0.443 87 E N 0.219 120.424 120.200 0.009 0.000 2.051 87 E HA -0.149 4.201 4.350 0.000 0.000 0.192 87 E C 1.844 178.448 176.600 0.007 0.000 0.991 87 E CA 1.450 57.854 56.400 0.006 0.000 0.799 87 E CB -0.448 29.255 29.700 0.004 0.000 0.748 87 E HN 0.575 nan 8.360 nan 0.000 0.449 88 L N 0.516 121.745 121.223 0.011 0.000 2.042 88 L HA -0.192 4.148 4.340 0.000 0.000 0.210 88 L C 2.322 179.199 176.870 0.012 0.000 1.076 88 L CA 1.563 56.411 54.840 0.013 0.000 0.749 88 L CB -0.505 41.567 42.059 0.021 0.000 0.893 88 L HN 0.231 nan 8.230 nan 0.000 0.432 89 D N 0.256 120.663 120.400 0.012 0.000 2.117 89 D HA -0.170 4.470 4.640 0.000 0.000 0.197 89 D C 2.292 178.596 176.300 0.007 0.000 0.987 89 D CA 1.241 55.247 54.000 0.010 0.000 0.829 89 D CB 0.083 40.890 40.800 0.010 0.000 0.961 89 D HN 0.149 nan 8.370 nan 0.000 0.460 90 R N -0.414 120.089 120.500 0.006 0.000 2.235 90 R HA 0.092 4.432 4.340 0.000 0.000 0.213 90 R C 2.102 178.404 176.300 0.004 0.000 1.059 90 R CA 0.511 56.614 56.100 0.005 0.000 0.997 90 R CB 0.136 30.439 30.300 0.004 0.000 0.884 90 R HN 0.086 nan 8.270 nan 0.000 0.462 91 R N -0.726 119.777 120.500 0.005 0.000 2.276 91 R HA 0.084 4.424 4.340 0.000 0.000 0.196 91 R C 0.887 177.189 176.300 0.004 0.000 0.961 91 R CA 0.603 56.706 56.100 0.005 0.000 1.024 91 R CB 0.627 30.930 30.300 0.006 0.000 0.940 91 R HN 0.334 nan 8.270 nan 0.000 0.480 92 G N 0.708 109.510 108.800 0.004 0.000 2.136 92 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 92 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 92 G C 0.444 175.344 174.900 0.001 0.000 0.989 92 G CA 0.049 45.150 45.100 0.002 0.000 0.682 92 G HN 0.291 nan 8.290 nan 0.000 0.522 93 L N -0.846 120.379 121.223 0.003 0.000 2.766 93 L HA 0.370 4.710 4.340 0.000 0.000 0.242 93 L C 2.391 179.266 176.870 0.007 0.000 1.136 93 L CA -0.029 54.813 54.840 0.002 0.000 0.933 93 L CB 0.051 42.112 42.059 0.003 0.000 1.241 93 L HN 0.222 nan 8.230 nan 0.000 0.522 94 L N 1.327 122.557 121.223 0.012 0.000 2.012 94 L HA -0.231 4.109 4.340 0.000 0.000 0.210 94 L C 3.112 179.993 176.870 0.019 0.000 1.073 94 L CA 2.550 57.403 54.840 0.022 0.000 0.748 94 L CB -0.670 41.403 42.059 0.022 0.000 0.891 94 L HN 0.262 nan 8.230 nan 0.000 0.431 95 R N -0.209 120.296 120.500 0.009 0.000 2.096 95 R HA -0.151 4.189 4.340 0.000 0.000 0.235 95 R C 2.416 178.708 176.300 -0.013 0.000 1.127 95 R CA 1.795 57.896 56.100 0.001 0.000 0.968 95 R CB -1.402 28.897 30.300 -0.002 0.000 0.861 95 R HN 0.558 nan 8.270 nan 0.000 0.440 96 R N 0.441 120.930 120.500 -0.017 0.000 2.096 96 R HA -0.061 4.279 4.340 0.000 0.000 0.235 96 R C 2.067 178.333 176.300 -0.057 0.000 1.127 96 R CA 1.825 57.904 56.100 -0.035 0.000 0.968 96 R CB -0.410 29.872 30.300 -0.030 0.000 0.861 96 R HN 0.615 nan 8.270 nan 0.000 0.440 97 I N -2.845 117.705 120.570 -0.033 0.000 3.735 97 I HA 0.378 4.548 4.170 0.000 0.000 0.310 97 I C 0.774 176.853 176.117 -0.063 0.000 1.270 97 I CA 0.826 62.102 61.300 -0.040 0.000 1.207 97 I CB 0.762 38.787 38.000 0.042 0.000 1.013 97 I HN 0.206 nan 8.210 nan 0.000 0.452 98 G N -0.150 108.620 108.800 -0.051 0.000 2.134 98 G HA2 0.132 4.092 3.960 0.000 0.000 0.209 98 G HA3 0.132 4.092 3.960 0.000 0.000 0.209 98 G C 0.854 175.805 174.900 0.086 0.000 0.993 98 G CA -0.197 44.889 45.100 -0.022 0.000 0.669 98 G HN 1.539 nan 8.290 nan 0.000 0.519 99 G N -0.865 107.979 108.800 0.074 0.000 2.752 99 G HA2 0.240 4.200 3.960 0.000 0.000 0.234 99 G HA3 0.240 4.200 3.960 0.000 0.000 0.234 99 G C 1.297 176.260 174.900 0.105 0.000 1.367 99 G CA 1.348 46.493 45.100 0.075 0.000 0.879 99 G HN 1.892 nan 8.290 nan 0.000 0.563 100 A N -0.242 122.624 122.820 0.076 0.000 2.019 100 A HA 0.192 4.512 4.320 0.000 0.000 0.219 100 A C 0.735 178.378 177.584 0.098 0.000 1.164 100 A CA 2.778 54.860 52.037 0.074 0.000 0.644 100 A CB -1.205 17.821 19.000 0.044 0.000 0.805 100 A HN 0.572 nan 8.150 nan 0.000 0.449 101 P HA -0.185 nan 4.420 nan 0.000 0.215 101 P C 1.415 178.836 177.300 0.202 0.000 1.153 101 P CA 1.120 64.304 63.100 0.140 0.000 0.853 101 P CB -0.170 31.601 31.700 0.118 0.000 0.788 102 Y N 0.020 120.365 120.300 0.074 0.000 2.293 102 Y HA -0.114 4.436 4.550 0.000 0.000 0.291 102 Y C 2.045 177.984 175.900 0.064 0.000 1.137 102 Y CA 0.966 59.106 58.100 0.067 0.000 1.202 102 Y CB -0.615 37.877 38.460 0.054 0.000 0.990 102 Y HN -0.219 nan 8.280 nan 0.000 0.537 103 L N -0.602 120.649 121.223 0.047 0.000 2.079 103 L HA -0.284 4.056 4.340 0.000 0.000 0.210 103 L C 2.375 179.212 176.870 -0.054 0.000 1.081 103 L CA 1.829 56.650 54.840 -0.031 0.000 0.752 103 L CB -0.729 41.352 42.059 0.037 0.000 0.896 103 L HN 0.357 nan 8.230 nan 0.000 0.433 104 H N -0.217 118.809 119.070 -0.074 0.000 2.389 104 H HA -0.132 4.424 4.556 0.000 0.000 0.299 104 H C 2.160 177.424 175.328 -0.107 0.000 1.081 104 H CA 1.993 58.001 56.048 -0.067 0.000 1.345 104 H CB -0.072 29.674 29.762 -0.026 0.000 1.393 104 H HN 0.084 nan 8.280 nan 0.000 0.520 105 T N 1.354 115.741 114.554 -0.279 0.000 2.665 105 T HA -0.166 4.184 4.350 0.000 0.000 0.268 105 T C 2.204 176.664 174.700 -0.399 0.000 1.035 105 T CA 1.651 63.540 62.100 -0.351 0.000 1.151 105 T CB -0.362 68.340 68.868 -0.277 0.000 0.862 105 T HN 0.255 nan 8.240 nan 0.000 0.438 106 L N 0.037 120.980 121.223 -0.465 0.000 1.989 106 L HA -0.082 4.258 4.340 0.000 0.000 0.211 106 L C 2.532 179.259 176.870 -0.237 0.000 1.071 106 L CA 1.422 56.050 54.840 -0.354 0.000 0.749 106 L CB -0.619 41.244 42.059 -0.328 0.000 0.890 106 L HN 0.239 nan 8.230 nan 0.000 0.431 107 I N -0.088 120.357 120.570 -0.210 0.000 2.286 107 I HA -0.278 3.892 4.170 0.000 0.000 0.248 107 I C 2.711 178.725 176.117 -0.171 0.000 1.115 107 I CA 1.609 62.822 61.300 -0.145 0.000 1.392 107 I CB -0.140 37.811 38.000 -0.082 0.000 1.065 107 I HN 0.346 nan 8.210 nan 0.000 0.418 108 S N -1.148 114.381 115.700 -0.284 0.000 2.453 108 S HA -0.090 4.380 4.470 0.000 0.000 0.231 108 S C 1.846 176.343 174.600 -0.171 0.000 1.005 108 S CA 1.201 59.256 58.200 -0.241 0.000 0.949 108 S CB -0.535 62.450 63.200 -0.359 0.000 0.774 108 S HN 0.335 nan 8.310 nan 0.000 0.510 109 T N 1.979 116.423 114.554 -0.184 0.000 2.809 109 T HA 0.097 4.447 4.350 0.000 0.000 0.260 109 T C 0.885 175.490 174.700 -0.159 0.000 1.039 109 T CA 0.800 62.805 62.100 -0.158 0.000 1.141 109 T CB -0.552 68.216 68.868 -0.166 0.000 0.869 109 T HN 0.358 nan 8.240 nan 0.000 0.437 110 V N 4.701 124.520 119.914 -0.158 0.000 2.555 110 V HA -0.002 4.118 4.120 0.000 0.000 0.299 110 V C -1.321 174.727 176.094 -0.077 0.000 1.012 110 V CA -1.096 61.112 62.300 -0.153 0.000 1.180 110 V CB 1.071 32.864 31.823 -0.050 0.000 0.887 110 V HN 0.244 nan 8.190 nan 0.000 0.476 111 P HA -0.009 nan 4.420 nan 0.000 0.215 111 P C 0.319 177.670 177.300 0.084 0.000 1.157 111 P CA 1.356 64.468 63.100 0.020 0.000 0.863 111 P CB 0.080 31.816 31.700 0.060 0.000 0.787 112 T N -3.340 111.325 114.554 0.185 0.000 3.109 112 T HA 0.620 4.970 4.350 0.000 0.000 0.311 112 T C 0.717 175.534 174.700 0.196 0.000 1.011 112 T CA -0.233 61.956 62.100 0.148 0.000 1.026 112 T CB 1.180 70.107 68.868 0.098 0.000 1.047 112 T HN -0.027 nan 8.240 nan 0.000 0.448 113 A N 3.818 126.715 122.820 0.127 0.000 1.940 113 A HA 0.256 4.576 4.320 0.000 0.000 0.219 113 A C 2.508 180.151 177.584 0.098 0.000 1.176 113 A CA 1.936 54.045 52.037 0.121 0.000 0.631 113 A CB -1.105 17.938 19.000 0.071 0.000 0.814 113 A HN 1.456 nan 8.150 nan 0.000 0.446 114 A N -0.234 122.629 122.820 0.070 0.000 2.178 114 A HA -0.104 4.216 4.320 0.000 0.000 0.218 114 A C 1.465 179.071 177.584 0.038 0.000 1.157 114 A CA 1.383 53.447 52.037 0.046 0.000 0.689 114 A CB -0.450 18.576 19.000 0.043 0.000 0.787 114 A HN 0.502 nan 8.150 nan 0.000 0.465 115 N N -0.041 118.671 118.700 0.021 0.000 2.314 115 N HA 0.216 4.956 4.740 0.000 0.000 0.200 115 N C 1.502 176.783 175.510 -0.381 0.000 1.135 115 N CA 0.724 53.714 53.050 -0.101 0.000 0.835 115 N CB -0.055 38.275 38.487 -0.262 0.000 0.989 115 N HN 0.431 nan 8.380 nan 0.000 0.478 116 A N 0.808 123.572 122.820 -0.095 0.000 1.903 116 A HA -0.172 4.148 4.320 0.000 0.000 0.219 116 A C 2.341 179.881 177.584 -0.073 0.000 1.191 116 A CA 2.157 54.214 52.037 0.033 0.000 0.638 116 A CB -1.249 17.800 19.000 0.081 0.000 0.823 116 A HN 0.338 nan 8.150 nan 0.000 0.451 117 G N -1.654 107.042 108.800 -0.174 0.000 2.469 117 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 117 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 117 G C 1.435 176.143 174.900 -0.320 0.000 1.150 117 G CA 1.356 46.294 45.100 -0.269 0.000 0.763 117 G HN 0.604 nan 8.290 nan 0.000 0.561 118 Y N -0.185 119.964 120.300 -0.253 0.000 2.200 118 Y HA -0.047 4.503 4.550 0.000 0.000 0.290 118 Y C 2.660 178.457 175.900 -0.172 0.000 1.137 118 Y CA 1.295 59.244 58.100 -0.252 0.000 1.163 118 Y CB -0.705 37.549 38.460 -0.343 0.000 0.988 118 Y HN 0.337 nan 8.280 nan 0.000 0.518 119 Y N -0.927 119.447 120.300 0.124 0.000 2.242 119 Y HA -0.174 4.376 4.550 0.000 0.000 0.291 119 Y C 2.553 178.445 175.900 -0.012 0.000 1.137 119 Y CA 0.245 58.373 58.100 0.048 0.000 1.181 119 Y CB -0.601 37.882 38.460 0.038 0.000 0.989 119 Y HN 0.092 nan 8.280 nan 0.000 0.527 120 A N -0.152 122.717 122.820 0.083 0.000 1.933 120 A HA -0.188 4.132 4.320 0.000 0.000 0.218 120 A C 2.334 179.881 177.584 -0.061 0.000 1.175 120 A CA 1.934 53.957 52.037 -0.024 0.000 0.628 120 A CB -0.865 18.113 19.000 -0.035 0.000 0.814 120 A HN 0.387 nan 8.150 nan 0.000 0.444 121 S N -0.245 115.432 115.700 -0.039 0.000 2.402 121 S HA -0.073 4.397 4.470 0.000 0.000 0.229 121 S C 1.756 176.344 174.600 -0.020 0.000 1.021 121 S CA 1.303 59.481 58.200 -0.037 0.000 0.974 121 S CB -0.445 62.740 63.200 -0.025 0.000 0.800 121 S HN 0.565 nan 8.310 nan 0.000 0.484 122 I N 1.101 121.679 120.570 0.013 0.000 2.142 122 I HA -0.152 4.018 4.170 0.000 0.000 0.240 122 I C 2.187 178.282 176.117 -0.037 0.000 1.078 122 I CA 0.932 62.240 61.300 0.012 0.000 1.343 122 I CB -0.575 37.463 38.000 0.063 0.000 1.046 122 I HN 0.133 nan 8.210 nan 0.000 0.405 123 V N 1.209 121.078 119.914 -0.076 0.000 2.287 123 V HA -0.338 3.782 4.120 0.000 0.000 0.248 123 V C 2.744 178.732 176.094 -0.177 0.000 1.053 123 V CA 2.102 64.298 62.300 -0.173 0.000 1.027 123 V CB -1.234 30.377 31.823 -0.354 0.000 0.646 123 V HN 0.517 nan 8.190 nan 0.000 0.447 124 A N -0.347 122.381 122.820 -0.154 0.000 1.883 124 A HA -0.297 4.023 4.320 0.000 0.000 0.217 124 A C 2.328 179.865 177.584 -0.077 0.000 1.186 124 A CA 2.131 54.095 52.037 -0.121 0.000 0.624 124 A CB -0.550 18.393 19.000 -0.095 0.000 0.822 124 A HN 0.650 nan 8.150 nan 0.000 0.444 125 E N -0.444 119.722 120.200 -0.058 0.000 2.077 125 E HA -0.212 4.138 4.350 0.000 0.000 0.193 125 E C 1.778 178.355 176.600 -0.040 0.000 0.989 125 E CA 1.187 57.563 56.400 -0.039 0.000 0.800 125 E CB -0.052 29.633 29.700 -0.025 0.000 0.746 125 E HN 0.327 nan 8.360 nan 0.000 0.452 126 K N 0.184 120.555 120.400 -0.048 0.000 2.147 126 K HA -0.086 4.234 4.320 0.000 0.000 0.205 126 K C 1.962 178.538 176.600 -0.040 0.000 1.049 126 K CA 1.014 57.273 56.287 -0.046 0.000 0.936 126 K CB -0.274 32.195 32.500 -0.051 0.000 0.722 126 K HN 0.204 nan 8.250 nan 0.000 0.446 127 A N 1.342 124.132 122.820 -0.050 0.000 1.929 127 A HA -0.067 4.253 4.320 0.000 0.000 0.216 127 A C 2.247 179.818 177.584 -0.021 0.000 1.176 127 A CA 0.762 52.779 52.037 -0.033 0.000 0.628 127 A CB -0.466 18.495 19.000 -0.066 0.000 0.816 127 A HN 0.171 nan 8.150 nan 0.000 0.444 128 L N -0.494 120.711 121.223 -0.029 0.000 2.017 128 L HA -0.186 4.154 4.340 0.000 0.000 0.208 128 L C 2.549 179.407 176.870 -0.019 0.000 1.073 128 L CA 1.522 56.350 54.840 -0.021 0.000 0.745 128 L CB -0.378 41.667 42.059 -0.023 0.000 0.894 128 L HN 0.426 nan 8.230 nan 0.000 0.432 129 L N -0.799 120.411 121.223 -0.023 0.000 2.046 129 L HA -0.260 4.080 4.340 0.000 0.000 0.208 129 L C 2.750 179.608 176.870 -0.019 0.000 1.077 129 L CA 1.240 56.066 54.840 -0.024 0.000 0.747 129 L CB -0.505 41.537 42.059 -0.028 0.000 0.896 129 L HN 0.264 nan 8.230 nan 0.000 0.432 130 R N 0.192 120.685 120.500 -0.012 0.000 2.081 130 R HA -0.139 4.201 4.340 0.000 0.000 0.235 130 R C 2.478 178.784 176.300 0.011 0.000 1.131 130 R CA 1.265 57.369 56.100 0.006 0.000 0.960 130 R CB -0.043 30.278 30.300 0.035 0.000 0.856 130 R HN 0.233 nan 8.270 nan 0.000 0.436 131 R N 0.111 120.615 120.500 0.006 0.000 2.120 131 R HA -0.112 4.228 4.340 0.000 0.000 0.234 131 R C 2.318 178.611 176.300 -0.011 0.000 1.123 131 R CA 1.319 57.420 56.100 0.002 0.000 0.975 131 R CB -0.296 30.005 30.300 0.002 0.000 0.866 131 R HN 0.282 nan 8.270 nan 0.000 0.446 132 L N -0.012 121.200 121.223 -0.019 0.000 2.017 132 L HA -0.195 4.145 4.340 0.000 0.000 0.208 132 L C 2.385 179.237 176.870 -0.030 0.000 1.073 132 L CA 1.171 55.993 54.840 -0.030 0.000 0.745 132 L CB -0.487 41.552 42.059 -0.033 0.000 0.894 132 L HN 0.048 nan 8.230 nan 0.000 0.432 133 V N 0.176 120.076 119.914 -0.022 0.000 2.252 133 V HA -0.328 3.792 4.120 0.000 0.000 0.249 133 V C 2.392 178.473 176.094 -0.022 0.000 1.056 133 V CA 2.147 64.435 62.300 -0.020 0.000 1.022 133 V CB -0.605 31.210 31.823 -0.014 0.000 0.641 133 V HN 0.499 nan 8.190 nan 0.000 0.445 134 E N 0.359 120.551 120.200 -0.013 0.000 2.085 134 E HA -0.228 4.122 4.350 0.000 0.000 0.194 134 E C 2.287 178.861 176.600 -0.044 0.000 0.994 134 E CA 1.400 57.789 56.400 -0.018 0.000 0.801 134 E CB -0.393 29.307 29.700 0.000 0.000 0.743 134 E HN 0.621 nan 8.360 nan 0.000 0.453 135 A N 1.354 124.149 122.820 -0.042 0.000 1.898 135 A HA -0.067 4.253 4.320 0.000 0.000 0.216 135 A C 2.482 180.017 177.584 -0.082 0.000 1.181 135 A CA 1.602 53.605 52.037 -0.058 0.000 0.620 135 A CB -1.130 17.845 19.000 -0.041 0.000 0.819 135 A HN 0.352 nan 8.150 nan 0.000 0.442 136 G N -1.050 107.711 108.800 -0.066 0.000 2.422 136 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 136 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 136 G C 1.550 176.406 174.900 -0.073 0.000 1.146 136 G CA 1.662 46.723 45.100 -0.064 0.000 0.769 136 G HN 0.436 nan 8.290 nan 0.000 0.547 137 T N 0.395 114.907 114.554 -0.069 0.000 2.777 137 T HA -0.052 4.298 4.350 0.000 0.000 0.266 137 T C 2.476 177.100 174.700 -0.126 0.000 1.040 137 T CA 1.052 63.112 62.100 -0.067 0.000 1.141 137 T CB -0.110 68.731 68.868 -0.046 0.000 0.868 137 T HN 0.226 nan 8.240 nan 0.000 0.444 138 R N 0.291 120.672 120.500 -0.198 0.000 2.081 138 R HA -0.038 4.302 4.340 0.000 0.000 0.235 138 R C 2.513 178.443 176.300 -0.616 0.000 1.131 138 R CA 0.925 56.777 56.100 -0.413 0.000 0.960 138 R CB -0.682 29.363 30.300 -0.425 0.000 0.856 138 R HN 0.204 nan 8.270 nan 0.000 0.436 139 V N 0.264 119.962 119.914 -0.359 0.000 2.287 139 V HA -0.247 3.873 4.120 0.000 0.000 0.248 139 V C 2.278 178.310 176.094 -0.104 0.000 1.053 139 V CA 1.708 63.891 62.300 -0.195 0.000 1.027 139 V CB -0.304 31.475 31.823 -0.073 0.000 0.646 139 V HN 0.157 nan 8.190 nan 0.000 0.447 140 V N -0.431 119.436 119.914 -0.079 0.000 2.324 140 V HA -0.378 3.742 4.120 0.000 0.000 0.250 140 V C 2.451 178.588 176.094 0.071 0.000 1.060 140 V CA 2.356 64.653 62.300 -0.005 0.000 1.042 140 V CB -0.730 31.122 31.823 0.047 0.000 0.650 140 V HN 0.617 nan 8.190 nan 0.000 0.450 141 Q N -1.503 118.307 119.800 0.016 0.000 2.119 141 Q HA -0.180 4.160 4.340 0.000 0.000 0.201 141 Q C 2.134 178.231 176.000 0.161 0.000 0.972 141 Q CA 1.936 57.789 55.803 0.083 0.000 0.847 141 Q CB -0.263 28.460 28.738 -0.026 0.000 0.903 141 Q HN 0.753 nan 8.270 nan 0.000 0.433 142 Y N -0.454 119.874 120.300 0.046 0.000 2.293 142 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 142 Y C 2.445 178.341 175.900 -0.006 0.000 1.137 142 Y CA 0.096 58.209 58.100 0.022 0.000 1.202 142 Y CB -0.151 38.315 38.460 0.009 0.000 0.990 142 Y HN 0.254 nan 8.280 nan 0.000 0.537 143 G N -0.570 108.283 108.800 0.089 0.000 2.418 143 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 143 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 143 G C 1.149 175.973 174.900 -0.126 0.000 1.158 143 G CA 0.770 45.818 45.100 -0.087 0.000 0.771 143 G HN 0.429 nan 8.290 nan 0.000 0.545 144 Y N 1.142 121.476 120.300 0.057 0.000 2.395 144 Y HA 0.359 4.909 4.550 0.000 0.000 0.293 144 Y C 2.243 178.173 175.900 0.049 0.000 1.123 144 Y CA -0.166 57.959 58.100 0.042 0.000 1.227 144 Y CB 0.116 38.592 38.460 0.028 0.000 1.012 144 Y HN 0.203 nan 8.280 nan 0.000 0.552 145 A N 1.274 124.219 122.820 0.209 0.000 2.505 145 A HA 0.461 4.781 4.320 0.000 0.000 0.271 145 A C 0.695 178.334 177.584 0.093 0.000 1.112 145 A CA 1.031 53.154 52.037 0.143 0.000 0.781 145 A CB -0.954 18.138 19.000 0.154 0.000 1.059 145 A HN 0.389 nan 8.150 nan 0.000 0.508 154 E N 0.174 120.350 120.200 -0.040 0.000 2.072 154 E HA 0.244 4.594 4.350 0.000 0.000 0.191 154 E C 2.308 178.844 176.600 -0.107 0.000 0.985 154 E CA 2.385 58.746 56.400 -0.066 0.000 0.801 154 E CB -1.428 28.230 29.700 -0.070 0.000 0.750 154 E HN 1.673 nan 8.360 nan 0.000 0.452 155 V N 0.575 120.429 119.914 -0.100 0.000 2.358 155 V HA -0.089 4.031 4.120 0.000 0.000 0.246 155 V C 2.845 178.910 176.094 -0.047 0.000 1.047 155 V CA 2.201 64.425 62.300 -0.127 0.000 1.035 155 V CB -0.467 31.330 31.823 -0.044 0.000 0.658 155 V HN 0.368 nan 8.190 nan 0.000 0.452 156 V N 1.485 121.392 119.914 -0.011 0.000 2.427 156 V HA -0.225 3.895 4.120 0.000 0.000 0.248 156 V C 2.733 178.848 176.094 0.034 0.000 1.051 156 V CA 2.505 64.819 62.300 0.024 0.000 1.048 156 V CB -1.175 30.659 31.823 0.018 0.000 0.666 156 V HN 0.837 nan 8.190 nan 0.000 0.456 157 D N -0.462 119.942 120.400 0.007 0.000 2.097 157 D HA -0.209 4.431 4.640 0.000 0.000 0.195 157 D C 2.268 178.583 176.300 0.025 0.000 0.989 157 D CA 1.471 55.480 54.000 0.015 0.000 0.827 157 D CB -0.437 40.358 40.800 -0.008 0.000 0.966 157 D HN 0.436 nan 8.370 nan 0.000 0.456 158 R N -0.131 120.348 120.500 -0.035 0.000 2.096 158 R HA 0.019 4.359 4.340 0.000 0.000 0.235 158 R C 2.840 179.244 176.300 0.174 0.000 1.127 158 R CA 1.207 57.284 56.100 -0.038 0.000 0.968 158 R CB -0.279 29.778 30.300 -0.405 0.000 0.861 158 R HN 0.440 nan 8.270 nan 0.000 0.440 159 A N 0.807 123.752 122.820 0.208 0.000 1.897 159 A HA -0.171 4.149 4.320 0.000 0.000 0.215 159 A C 2.033 179.703 177.584 0.143 0.000 1.181 159 A CA 0.941 53.134 52.037 0.261 0.000 0.620 159 A CB -0.293 18.836 19.000 0.215 0.000 0.821 159 A HN 0.302 nan 8.150 nan 0.000 0.443 160 Q N -0.552 119.330 119.800 0.137 0.000 2.030 160 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 160 Q C 2.463 178.603 176.000 0.233 0.000 0.986 160 Q CA 1.575 57.495 55.803 0.194 0.000 0.843 160 Q CB -0.413 28.463 28.738 0.230 0.000 0.904 160 Q HN 0.677 nan 8.270 nan 0.000 0.420 161 A N 1.086 124.014 122.820 0.179 0.000 1.908 161 A HA -0.292 4.028 4.320 0.000 0.000 0.218 161 A C 2.144 179.810 177.584 0.138 0.000 1.181 161 A CA 2.248 54.378 52.037 0.156 0.000 0.627 161 A CB -1.196 17.869 19.000 0.108 0.000 0.818 161 A HN 0.544 nan 8.150 nan 0.000 0.445 162 E N -0.514 119.764 120.200 0.130 0.000 2.058 162 E HA -0.183 4.167 4.350 0.000 0.000 0.194 162 E C 1.910 178.527 176.600 0.028 0.000 0.997 162 E CA 1.746 58.198 56.400 0.087 0.000 0.801 162 E CB -0.686 29.068 29.700 0.091 0.000 0.746 162 E HN 0.645 nan 8.360 nan 0.000 0.450 163 I N -1.029 119.528 120.570 -0.022 0.000 2.406 163 I HA 0.001 4.171 4.170 0.000 0.000 0.249 163 I C 2.012 178.032 176.117 -0.162 0.000 1.122 163 I CA 0.847 62.062 61.300 -0.140 0.000 1.431 163 I CB -0.020 37.820 38.000 -0.265 0.000 1.087 163 I HN 0.398 nan 8.210 nan 0.000 0.424 164 Y N 0.061 120.374 120.300 0.022 0.000 2.561 164 Y HA -0.069 4.481 4.550 -0.000 0.000 0.291 164 Y C 1.450 177.360 175.900 0.017 0.000 1.141 164 Y CA 0.711 58.821 58.100 0.017 0.000 1.303 164 Y CB -0.113 38.357 38.460 0.016 0.000 1.015 164 Y HN 0.309 nan 8.280 nan 0.000 0.547 165 D N -0.652 119.830 120.400 0.136 0.000 2.525 165 D HA 0.050 4.690 4.640 0.000 0.000 0.229 165 D C 0.281 176.612 176.300 0.053 0.000 1.202 165 D CA 0.246 54.300 54.000 0.090 0.000 0.828 165 D CB -0.452 40.397 40.800 0.083 0.000 1.008 165 D HN -0.022 nan 8.370 nan 0.000 0.493 166 V N 0.000 119.935 119.914 0.034 0.000 2.409 166 V HA 0.000 4.120 4.120 0.000 0.000 0.244 166 V CA 0.000 62.307 62.300 0.012 0.000 1.235 166 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 166 V HN 0.000 nan 8.190 nan 0.000 0.556