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 2yw7_1_F DATA FIRST_RESID 11 DATA SEQUENCE DKKASDVADL LQKQLSTYND LHLTLKHVHW NVVGPNFIGV HEMIDPQVEL DATA SEQUENCE VRGYADEVAE RIATLGKSPK GTPGAIIKDR TWDDYSVERD TVQAHLAALD DATA SEQUENCE LVYNGVIEDT RKSIEKLEDL DLVSQDLLIA HAGELEKFQW FVRAHL 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.297 176.300 -0.005 0.000 2.045 11 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 11 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 12 K N 1.561 121.959 120.400 -0.005 0.000 2.166 12 K HA 0.123 4.446 4.320 0.005 0.000 0.201 12 K C 1.584 178.181 176.600 -0.005 0.000 1.052 12 K CA 0.677 56.961 56.287 -0.005 0.000 0.969 12 K CB 0.355 32.852 32.500 -0.004 0.000 0.761 12 K HN 0.044 nan 8.250 nan 0.000 0.459 13 K N 0.421 120.818 120.400 -0.005 0.000 2.002 13 K HA -0.089 4.234 4.320 0.005 0.000 0.209 13 K C 2.170 178.766 176.600 -0.007 0.000 1.048 13 K CA 1.451 57.734 56.287 -0.006 0.000 0.930 13 K CB -0.212 32.284 32.500 -0.006 0.000 0.714 13 K HN 0.105 nan 8.250 nan 0.000 0.438 14 A N 1.170 123.985 122.820 -0.008 0.000 1.978 14 A HA -0.193 4.130 4.320 0.005 0.000 0.220 14 A C 2.223 179.802 177.584 -0.009 0.000 1.170 14 A CA 1.955 53.987 52.037 -0.009 0.000 0.636 14 A CB -0.580 18.416 19.000 -0.008 0.000 0.810 14 A HN 0.194 nan 8.150 nan 0.000 0.448 15 S N -0.087 115.609 115.700 -0.007 0.000 2.368 15 S HA -0.136 4.337 4.470 0.005 0.000 0.225 15 S C 1.542 176.137 174.600 -0.008 0.000 1.030 15 S CA 1.477 59.673 58.200 -0.007 0.000 0.999 15 S CB -0.330 62.866 63.200 -0.006 0.000 0.844 15 S HN 0.642 nan 8.310 nan 0.000 0.459 16 D N 0.682 121.077 120.400 -0.007 0.000 2.183 16 D HA 0.040 4.683 4.640 0.005 0.000 0.205 16 D C 2.057 178.352 176.300 -0.008 0.000 0.962 16 D CA 0.449 54.445 54.000 -0.007 0.000 0.849 16 D CB -0.473 40.323 40.800 -0.005 0.000 0.978 16 D HN 0.173 nan 8.370 nan 0.000 0.488 17 V N 1.935 121.843 119.914 -0.010 0.000 2.282 17 V HA -0.297 3.826 4.120 0.005 0.000 0.249 17 V C 2.596 178.681 176.094 -0.016 0.000 1.057 17 V CA 1.986 64.278 62.300 -0.013 0.000 1.032 17 V CB -0.914 30.899 31.823 -0.015 0.000 0.645 17 V HN 0.179 nan 8.190 nan 0.000 0.447 18 A N 0.190 123.001 122.820 -0.015 0.000 1.859 18 A HA -0.345 3.977 4.320 0.005 0.000 0.218 18 A C 1.980 179.554 177.584 -0.016 0.000 1.209 18 A CA 2.458 54.485 52.037 -0.016 0.000 0.639 18 A CB -1.047 17.945 19.000 -0.012 0.000 0.835 18 A HN 0.545 nan 8.150 nan 0.000 0.450 19 D N -0.498 119.895 120.400 -0.013 0.000 2.157 19 D HA -0.182 4.461 4.640 0.005 0.000 0.191 19 D C 1.763 178.056 176.300 -0.011 0.000 1.004 19 D CA 1.446 55.439 54.000 -0.011 0.000 0.854 19 D CB -0.481 40.314 40.800 -0.009 0.000 0.936 19 D HN 0.271 nan 8.370 nan 0.000 0.446 20 L N 0.178 121.395 121.223 -0.009 0.000 1.989 20 L HA -0.153 4.189 4.340 0.005 0.000 0.211 20 L C 2.463 179.320 176.870 -0.021 0.000 1.071 20 L CA 1.356 56.191 54.840 -0.007 0.000 0.749 20 L CB -0.650 41.405 42.059 -0.006 0.000 0.890 20 L HN 0.126 nan 8.230 nan 0.000 0.431 21 L N -1.398 119.806 121.223 -0.032 0.000 2.141 21 L HA -0.205 4.138 4.340 0.005 0.000 0.209 21 L C 2.532 179.364 176.870 -0.062 0.000 1.094 21 L CA 0.741 55.548 54.840 -0.056 0.000 0.763 21 L CB -0.489 41.542 42.059 -0.048 0.000 0.908 21 L HN 0.358 nan 8.230 nan 0.000 0.437 22 Q N 1.040 120.819 119.800 -0.036 0.000 2.079 22 Q HA -0.193 4.150 4.340 0.005 0.000 0.200 22 Q C 2.016 178.004 176.000 -0.020 0.000 0.974 22 Q CA 1.724 57.511 55.803 -0.027 0.000 0.840 22 Q CB -0.030 28.698 28.738 -0.016 0.000 0.898 22 Q HN 0.322 nan 8.270 nan 0.000 0.430 23 K N -0.402 119.993 120.400 -0.009 0.000 2.057 23 K HA -0.195 4.128 4.320 0.005 0.000 0.207 23 K C 2.202 178.828 176.600 0.044 0.000 1.049 23 K CA 1.460 57.763 56.287 0.027 0.000 0.931 23 K CB -0.096 32.427 32.500 0.039 0.000 0.714 23 K HN 0.157 nan 8.250 nan 0.000 0.440 24 Q N 1.278 121.054 119.800 -0.040 0.000 2.079 24 Q HA -0.073 4.269 4.340 0.005 0.000 0.200 24 Q C 1.888 177.690 176.000 -0.330 0.000 0.974 24 Q CA 1.145 56.845 55.803 -0.172 0.000 0.840 24 Q CB -0.221 28.364 28.738 -0.256 0.000 0.898 24 Q HN 0.269 nan 8.270 nan 0.000 0.430 25 L N -0.457 120.630 121.223 -0.227 0.000 1.971 25 L HA -0.297 4.046 4.340 0.005 0.000 0.215 25 L C 2.172 179.035 176.870 -0.012 0.000 1.072 25 L CA 2.030 56.779 54.840 -0.152 0.000 0.758 25 L CB -0.633 41.391 42.059 -0.058 0.000 0.889 25 L HN 0.285 nan 8.230 nan 0.000 0.433 26 S N -0.920 114.805 115.700 0.043 0.000 2.359 26 S HA -0.223 4.249 4.470 0.005 0.000 0.224 26 S C 1.762 176.507 174.600 0.240 0.000 1.035 26 S CA 1.844 60.117 58.200 0.122 0.000 1.018 26 S CB -0.365 62.898 63.200 0.104 0.000 0.876 26 S HN 0.543 nan 8.310 nan 0.000 0.448 27 T N 1.396 116.131 114.554 0.301 0.000 2.565 27 T HA -0.187 4.166 4.350 0.005 0.000 0.265 27 T C 1.541 176.362 174.700 0.201 0.000 1.082 27 T CA 1.950 64.219 62.100 0.281 0.000 1.173 27 T CB -0.619 68.371 68.868 0.203 0.000 0.864 27 T HN 0.364 nan 8.240 nan 0.000 0.425 28 Y N 2.152 122.439 120.300 -0.021 0.000 2.081 28 Y HA -0.132 4.421 4.550 0.005 0.000 0.280 28 Y C 2.649 178.513 175.900 -0.060 0.000 1.163 28 Y CA 0.371 58.445 58.100 -0.042 0.000 1.135 28 Y CB -1.201 37.276 38.460 0.029 0.000 0.970 28 Y HN 0.256 nan 8.280 nan 0.000 0.498 29 N N 0.288 119.073 118.700 0.142 0.000 2.104 29 N HA -0.206 4.536 4.740 0.005 0.000 0.190 29 N C 1.676 176.979 175.510 -0.344 0.000 1.024 29 N CA 1.715 54.701 53.050 -0.106 0.000 0.853 29 N CB -0.702 37.798 38.487 0.022 0.000 1.008 29 N HN 0.511 nan 8.380 nan 0.000 0.424 30 D N 0.594 120.941 120.400 -0.088 0.000 2.117 30 D HA -0.098 4.544 4.640 0.005 0.000 0.197 30 D C 2.045 178.225 176.300 -0.199 0.000 0.987 30 D CA 0.392 54.355 54.000 -0.061 0.000 0.829 30 D CB 0.014 40.945 40.800 0.218 0.000 0.961 30 D HN 0.023 nan 8.370 nan 0.000 0.460 31 L N 0.771 121.858 121.223 -0.226 0.000 1.994 31 L HA -0.193 4.149 4.340 0.005 0.000 0.208 31 L C 2.171 178.891 176.870 -0.249 0.000 1.071 31 L CA 2.514 57.181 54.840 -0.288 0.000 0.745 31 L CB -1.455 40.398 42.059 -0.344 0.000 0.892 31 L HN 0.429 nan 8.230 nan 0.000 0.431 32 H N -1.234 117.730 119.070 -0.177 0.000 2.495 32 H HA -0.059 4.499 4.556 0.005 0.000 0.287 32 H C 2.069 177.297 175.328 -0.166 0.000 1.033 32 H CA 1.096 57.035 56.048 -0.182 0.000 1.307 32 H CB -0.717 28.950 29.762 -0.158 0.000 1.401 32 H HN 0.351 nan 8.280 nan 0.000 0.555 33 L N -0.025 120.953 121.223 -0.408 0.000 2.156 33 L HA -0.078 4.265 4.340 0.005 0.000 0.208 33 L C 2.083 178.822 176.870 -0.219 0.000 1.095 33 L CA 1.367 56.068 54.840 -0.232 0.000 0.770 33 L CB -0.282 41.640 42.059 -0.229 0.000 0.914 33 L HN 0.402 nan 8.230 nan 0.000 0.439 34 T N -0.046 114.345 114.554 -0.272 0.000 2.732 34 T HA -0.120 4.233 4.350 0.005 0.000 0.261 34 T C 1.859 176.345 174.700 -0.356 0.000 1.040 34 T CA 0.853 62.727 62.100 -0.376 0.000 1.145 34 T CB -0.098 68.488 68.868 -0.471 0.000 0.866 34 T HN 0.011 nan 8.240 nan 0.000 0.427 35 L N 1.148 122.207 121.223 -0.273 0.000 2.051 35 L HA -0.104 4.239 4.340 0.005 0.000 0.214 35 L C 2.380 179.080 176.870 -0.282 0.000 1.076 35 L CA 1.729 56.444 54.840 -0.209 0.000 0.758 35 L CB -0.808 41.161 42.059 -0.150 0.000 0.890 35 L HN 0.089 nan 8.230 nan 0.000 0.433 36 K N -1.494 118.654 120.400 -0.420 0.000 2.097 36 K HA -0.183 4.140 4.320 0.005 0.000 0.205 36 K C 2.230 178.031 176.600 -1.332 0.000 1.050 36 K CA 1.301 57.090 56.287 -0.829 0.000 0.938 36 K CB -0.302 31.733 32.500 -0.775 0.000 0.718 36 K HN 0.510 nan 8.250 nan 0.000 0.442 37 H N -0.591 117.895 119.070 -0.972 0.000 2.290 37 H HA -0.119 4.440 4.556 0.005 0.000 0.298 37 H C 1.832 176.996 175.328 -0.274 0.000 1.087 37 H CA 2.236 57.950 56.048 -0.556 0.000 1.291 37 H CB -0.178 29.440 29.762 -0.240 0.000 1.369 37 H HN 0.039 nan 8.280 nan 0.000 0.492 38 V N 0.534 120.417 119.914 -0.052 0.000 2.594 38 V HA -0.225 3.897 4.120 0.005 0.000 0.253 38 V C 2.334 178.295 176.094 -0.223 0.000 1.069 38 V CA 2.340 64.554 62.300 -0.143 0.000 1.082 38 V CB -0.776 30.970 31.823 -0.129 0.000 0.680 38 V HN 0.642 nan 8.190 nan 0.000 0.469 39 H N -0.523 118.356 119.070 -0.318 0.000 2.326 39 H HA -0.139 4.419 4.556 0.004 0.000 0.301 39 H C 1.976 177.272 175.328 -0.052 0.000 1.081 39 H CA 2.417 58.317 56.048 -0.246 0.000 1.334 39 H CB -0.357 29.145 29.762 -0.434 0.000 1.385 39 H HN 0.657 nan 8.280 nan 0.000 0.504 40 W N 0.770 122.189 121.300 0.198 0.000 2.595 40 W HA 0.060 4.721 4.660 0.003 0.000 0.257 40 W C 1.190 177.760 176.519 0.085 0.000 1.267 40 W CA 0.150 57.581 57.345 0.144 0.000 1.300 40 W CB -0.774 28.706 29.460 0.034 0.000 1.120 40 W HN 0.379 nan 8.180 nan 0.000 0.618 41 N N -0.680 118.136 118.700 0.193 0.000 2.171 41 N HA 0.036 4.779 4.740 0.005 0.000 0.212 41 N C -0.055 175.543 175.510 0.146 0.000 1.184 41 N CA -0.159 52.980 53.050 0.149 0.000 0.888 41 N CB 1.307 39.876 38.487 0.137 0.000 1.038 41 N HN -0.274 nan 8.380 nan 0.000 0.517 42 V N 3.328 123.274 119.914 0.054 0.000 2.387 42 V HA 0.188 4.310 4.120 0.005 0.000 0.260 42 V C 0.086 176.236 176.094 0.092 0.000 1.054 42 V CA -0.306 62.051 62.300 0.094 0.000 0.967 42 V CB 0.236 32.075 31.823 0.026 0.000 1.036 42 V HN -0.027 nan 8.190 nan 0.000 0.481 43 V N 4.763 124.671 119.914 -0.011 0.000 2.975 43 V HA 1.152 5.275 4.120 0.005 0.000 0.318 43 V C 0.264 176.272 176.094 -0.144 0.000 1.077 43 V CA 0.208 62.322 62.300 -0.310 0.000 1.000 43 V CB 1.286 32.972 31.823 -0.229 0.000 1.066 43 V HN 1.422 nan 8.190 nan 0.000 0.452 44 G N 1.854 110.511 108.800 -0.239 0.000 2.368 44 G HA2 0.297 4.260 3.960 0.005 0.000 0.302 44 G HA3 0.297 4.260 3.960 0.005 0.000 0.302 44 G C -2.560 172.400 174.900 0.100 0.000 1.329 44 G CA 0.074 45.172 45.100 -0.005 0.000 0.935 44 G HN 0.658 nan 8.290 nan 0.000 0.590 45 P HA -0.012 nan 4.420 nan 0.000 0.213 45 P C 0.964 178.365 177.300 0.169 0.000 1.170 45 P CA 1.745 64.913 63.100 0.114 0.000 0.889 45 P CB -0.069 31.668 31.700 0.061 0.000 0.782 46 N N 0.269 119.043 118.700 0.122 0.000 2.320 46 N HA -0.015 4.728 4.740 0.005 0.000 0.237 46 N C 1.289 176.804 175.510 0.009 0.000 1.129 46 N CA -0.583 52.496 53.050 0.049 0.000 0.854 46 N CB -1.289 37.208 38.487 0.016 0.000 1.083 46 N HN 0.231 nan 8.380 nan 0.000 0.504 47 F N 1.187 121.087 119.950 -0.084 0.000 2.192 47 F HA -0.167 4.362 4.527 0.004 0.000 0.301 47 F C 1.472 177.130 175.800 -0.236 0.000 1.079 47 F CA 0.585 58.503 58.000 -0.137 0.000 1.303 47 F CB -0.576 38.328 39.000 -0.161 0.000 1.024 47 F HN -0.015 nan 8.300 nan 0.000 0.494 48 I N 1.314 121.101 120.570 -1.306 0.000 2.530 48 I HA -0.034 4.139 4.170 0.005 0.000 0.257 48 I C 2.463 178.325 176.117 -0.425 0.000 1.179 48 I CA 1.081 61.722 61.300 -1.098 0.000 1.440 48 I CB -1.941 35.561 38.000 -0.829 0.000 1.087 48 I HN 0.230 nan 8.210 nan 0.000 0.440 49 G N 0.868 109.517 108.800 -0.252 0.000 2.422 49 G HA2 -0.077 3.886 3.960 0.005 0.000 0.218 49 G HA3 -0.077 3.886 3.960 0.005 0.000 0.218 49 G C 1.603 176.484 174.900 -0.032 0.000 1.140 49 G CA 0.929 45.978 45.100 -0.085 0.000 0.775 49 G HN 0.368 nan 8.290 nan 0.000 0.545 50 V N 0.369 120.250 119.914 -0.055 0.000 2.270 50 V HA -0.198 3.925 4.120 0.005 0.000 0.245 50 V C 2.336 178.440 176.094 0.018 0.000 1.043 50 V CA 1.975 64.278 62.300 0.006 0.000 1.014 50 V CB -1.009 30.828 31.823 0.022 0.000 0.645 50 V HN 0.495 nan 8.190 nan 0.000 0.447 51 H N -0.005 118.913 119.070 -0.253 0.000 2.292 51 H HA -0.257 4.301 4.556 0.003 0.000 0.292 51 H C 2.484 177.748 175.328 -0.108 0.000 1.100 51 H CA 1.970 57.811 56.048 -0.346 0.000 1.238 51 H CB 0.084 29.606 29.762 -0.399 0.000 1.355 51 H HN 0.520 nan 8.280 nan 0.000 0.484 52 E N 0.251 120.473 120.200 0.037 0.000 2.153 52 E HA -0.175 4.177 4.350 0.005 0.000 0.194 52 E C 2.423 179.025 176.600 0.004 0.000 0.988 52 E CA 1.278 57.686 56.400 0.014 0.000 0.811 52 E CB -0.005 29.688 29.700 -0.012 0.000 0.746 52 E HN 0.625 nan 8.360 nan 0.000 0.466 53 M N -0.714 118.899 119.600 0.022 0.000 2.357 53 M HA -0.009 4.474 4.480 0.005 0.000 0.266 53 M C 1.881 178.248 176.300 0.112 0.000 1.095 53 M CA 0.877 56.198 55.300 0.035 0.000 1.156 53 M CB -0.088 32.531 32.600 0.033 0.000 1.365 53 M HN -0.094 nan 8.290 nan 0.000 0.447 54 I N 2.192 122.825 120.570 0.105 0.000 2.194 54 I HA -0.276 3.896 4.170 0.005 0.000 0.246 54 I C 1.895 177.991 176.117 -0.036 0.000 1.093 54 I CA 1.641 62.975 61.300 0.056 0.000 1.355 54 I CB -1.606 36.450 38.000 0.094 0.000 1.046 54 I HN 0.374 nan 8.210 nan 0.000 0.413 55 D N 1.004 121.403 120.400 -0.001 0.000 2.120 55 D HA -0.153 4.490 4.640 0.005 0.000 0.191 55 D C -0.242 175.991 176.300 -0.113 0.000 0.994 55 D CA 1.695 55.667 54.000 -0.047 0.000 0.838 55 D CB -1.727 39.066 40.800 -0.011 0.000 0.976 55 D HN 0.220 nan 8.370 nan 0.000 0.447 56 P HA -0.125 nan 4.420 nan 0.000 0.218 56 P C 1.394 178.552 177.300 -0.237 0.000 1.148 56 P CA 1.472 64.483 63.100 -0.149 0.000 0.822 56 P CB 0.073 31.699 31.700 -0.124 0.000 0.784 57 Q N -0.147 119.466 119.800 -0.312 0.000 1.990 57 Q HA -0.115 4.228 4.340 0.005 0.000 0.200 57 Q C 2.077 177.838 176.000 -0.398 0.000 0.980 57 Q CA 1.568 57.072 55.803 -0.498 0.000 0.832 57 Q CB -1.375 26.853 28.738 -0.851 0.000 0.897 57 Q HN -0.082 nan 8.270 nan 0.000 0.427 58 V N 0.912 120.651 119.914 -0.291 0.000 2.313 58 V HA -0.335 3.788 4.120 0.005 0.000 0.253 58 V C 2.270 178.208 176.094 -0.261 0.000 1.070 58 V CA 2.371 64.530 62.300 -0.234 0.000 1.057 58 V CB -0.593 31.120 31.823 -0.183 0.000 0.653 58 V HN 0.410 nan 8.190 nan 0.000 0.450 59 E N -0.533 119.519 120.200 -0.247 0.000 2.015 59 E HA -0.175 4.178 4.350 0.005 0.000 0.191 59 E C 1.951 178.371 176.600 -0.300 0.000 0.991 59 E CA 1.238 57.499 56.400 -0.232 0.000 0.802 59 E CB -0.541 29.055 29.700 -0.174 0.000 0.759 59 E HN 0.432 nan 8.360 nan 0.000 0.447 60 L N -0.187 120.811 121.223 -0.376 0.000 2.021 60 L HA -0.251 4.092 4.340 0.005 0.000 0.215 60 L C 2.176 178.505 176.870 -0.902 0.000 1.074 60 L CA 1.629 56.108 54.840 -0.601 0.000 0.760 60 L CB -0.450 41.230 42.059 -0.631 0.000 0.889 60 L HN 0.084 nan 8.230 nan 0.000 0.433 61 V N -0.930 118.569 119.914 -0.692 0.000 2.270 61 V HA -0.272 3.850 4.120 0.005 0.000 0.245 61 V C 2.660 178.582 176.094 -0.287 0.000 1.043 61 V CA 1.963 63.918 62.300 -0.575 0.000 1.014 61 V CB -0.680 30.907 31.823 -0.394 0.000 0.645 61 V HN 0.392 nan 8.190 nan 0.000 0.447 62 R N 0.700 121.020 120.500 -0.299 0.000 2.119 62 R HA -0.176 4.167 4.340 0.005 0.000 0.246 62 R C 2.259 178.478 176.300 -0.134 0.000 1.146 62 R CA 1.868 57.766 56.100 -0.338 0.000 0.962 62 R CB -1.042 29.009 30.300 -0.416 0.000 0.863 62 R HN 0.588 nan 8.270 nan 0.000 0.442 63 G N -1.787 106.950 108.800 -0.105 0.000 2.430 63 G HA2 -0.203 3.760 3.960 0.005 0.000 0.216 63 G HA3 -0.203 3.760 3.960 0.005 0.000 0.216 63 G C 0.841 175.869 174.900 0.214 0.000 1.146 63 G CA 0.234 45.354 45.100 0.033 0.000 0.793 63 G HN 0.238 nan 8.290 nan 0.000 0.537 64 Y N 1.464 121.732 120.300 -0.053 0.000 2.181 64 Y HA 0.026 4.579 4.550 0.005 0.000 0.288 64 Y C 3.100 179.148 175.900 0.246 0.000 1.146 64 Y CA 0.093 58.173 58.100 -0.034 0.000 1.164 64 Y CB -1.019 37.169 38.460 -0.453 0.000 0.982 64 Y HN 0.260 nan 8.280 nan 0.000 0.515 65 A N -0.040 123.057 122.820 0.462 0.000 1.978 65 A HA -0.236 4.087 4.320 0.005 0.000 0.220 65 A C 1.921 179.605 177.584 0.168 0.000 1.170 65 A CA 2.145 54.372 52.037 0.316 0.000 0.636 65 A CB -0.881 18.291 19.000 0.287 0.000 0.810 65 A HN 0.426 nan 8.150 nan 0.000 0.448 66 D N -0.673 119.814 120.400 0.146 0.000 2.097 66 D HA -0.087 4.556 4.640 0.005 0.000 0.197 66 D C 2.041 178.401 176.300 0.100 0.000 0.984 66 D CA 1.421 55.478 54.000 0.096 0.000 0.826 66 D CB -0.129 40.714 40.800 0.071 0.000 0.973 66 D HN 0.617 nan 8.370 nan 0.000 0.460 67 E N -0.077 120.210 120.200 0.144 0.000 2.118 67 E HA -0.164 4.189 4.350 0.005 0.000 0.195 67 E C 2.293 178.949 176.600 0.093 0.000 0.992 67 E CA 1.271 57.747 56.400 0.126 0.000 0.804 67 E CB 0.011 29.820 29.700 0.182 0.000 0.741 67 E HN 0.332 nan 8.360 nan 0.000 0.458 68 V N -1.389 118.589 119.914 0.107 0.000 2.591 68 V HA 0.060 4.182 4.120 0.005 0.000 0.249 68 V C 2.140 178.239 176.094 0.008 0.000 1.053 68 V CA 1.363 63.681 62.300 0.031 0.000 1.068 68 V CB -0.470 31.326 31.823 -0.046 0.000 0.689 68 V HN 0.172 nan 8.190 nan 0.000 0.462 69 A N 0.145 122.980 122.820 0.025 0.000 2.235 69 A HA 0.230 4.553 4.320 0.005 0.000 0.208 69 A C 2.108 179.703 177.584 0.018 0.000 1.172 69 A CA 1.392 53.441 52.037 0.019 0.000 0.786 69 A CB -0.669 18.349 19.000 0.030 0.000 0.804 69 A HN 0.799 nan 8.150 nan 0.000 0.479 70 E N 0.343 120.556 120.200 0.022 0.000 2.102 70 E HA -0.032 4.321 4.350 0.005 0.000 0.190 70 E C 2.124 178.727 176.600 0.005 0.000 0.971 70 E CA 0.803 57.212 56.400 0.016 0.000 0.821 70 E CB -0.521 29.192 29.700 0.021 0.000 0.777 70 E HN 0.664 nan 8.360 nan 0.000 0.460 71 R N -0.353 120.147 120.500 0.001 0.000 2.075 71 R HA 0.089 4.432 4.340 0.005 0.000 0.232 71 R C 2.578 178.872 176.300 -0.009 0.000 1.126 71 R CA 1.301 57.396 56.100 -0.009 0.000 0.963 71 R CB -0.454 29.835 30.300 -0.018 0.000 0.858 71 R HN 0.442 nan 8.270 nan 0.000 0.435 72 I N 0.635 121.199 120.570 -0.009 0.000 2.163 72 I HA -0.296 3.877 4.170 0.005 0.000 0.243 72 I C 2.633 178.746 176.117 -0.006 0.000 1.085 72 I CA 1.490 62.784 61.300 -0.010 0.000 1.347 72 I CB -0.474 37.520 38.000 -0.011 0.000 1.044 72 I HN 0.166 nan 8.210 nan 0.000 0.408 73 A N 0.101 122.920 122.820 -0.002 0.000 1.898 73 A HA -0.194 4.128 4.320 0.005 0.000 0.216 73 A C 2.400 179.983 177.584 -0.002 0.000 1.181 73 A CA 2.336 54.373 52.037 -0.000 0.000 0.620 73 A CB -1.107 17.894 19.000 0.003 0.000 0.819 73 A HN 0.354 nan 8.150 nan 0.000 0.442 74 T N 0.546 115.099 114.554 -0.002 0.000 2.624 74 T HA -0.160 4.192 4.350 0.005 0.000 0.268 74 T C 1.486 176.183 174.700 -0.005 0.000 1.041 74 T CA 1.748 63.846 62.100 -0.004 0.000 1.159 74 T CB -0.483 68.382 68.868 -0.005 0.000 0.863 74 T HN 0.377 nan 8.240 nan 0.000 0.434 75 L N 0.561 121.780 121.223 -0.007 0.000 2.700 75 L HA 0.164 4.506 4.340 0.005 0.000 0.240 75 L C 1.826 178.692 176.870 -0.006 0.000 1.162 75 L CA 0.426 55.261 54.840 -0.008 0.000 0.874 75 L CB -0.693 41.360 42.059 -0.010 0.000 1.001 75 L HN 0.534 nan 8.230 nan 0.000 0.447 76 G N -0.386 108.411 108.800 -0.005 0.000 2.143 76 G HA2 -0.282 3.680 3.960 0.005 0.000 0.249 76 G HA3 -0.282 3.680 3.960 0.005 0.000 0.249 76 G C 0.150 175.048 174.900 -0.004 0.000 0.981 76 G CA 0.092 45.190 45.100 -0.004 0.000 0.665 76 G HN 0.311 nan 8.290 nan 0.000 0.528 77 K N 0.641 121.039 120.400 -0.004 0.000 2.156 77 K HA 0.680 5.003 4.320 0.005 0.000 0.250 77 K C 0.466 177.065 176.600 -0.003 0.000 0.955 77 K CA 0.060 56.344 56.287 -0.004 0.000 0.855 77 K CB 1.487 33.983 32.500 -0.006 0.000 1.101 77 K HN 0.389 nan 8.250 nan 0.000 0.434 78 S N 1.932 117.631 115.700 -0.002 0.000 2.416 78 S HA 0.424 4.897 4.470 0.005 0.000 0.287 78 S C -2.429 172.171 174.600 0.000 0.000 1.139 78 S CA -1.419 56.781 58.200 0.000 0.000 1.058 78 S CB 0.342 63.542 63.200 0.001 0.000 0.967 78 S HN 0.242 nan 8.310 nan 0.000 0.495 79 P HA 0.267 nan 4.420 nan 0.000 0.269 79 P C -0.847 176.458 177.300 0.008 0.000 1.209 79 P CA -0.321 62.781 63.100 0.004 0.000 0.776 79 P CB 0.337 32.042 31.700 0.008 0.000 0.876 80 K N 1.565 121.970 120.400 0.008 0.000 2.616 80 K HA 0.493 4.815 4.320 0.005 0.000 0.241 80 K C 0.084 176.696 176.600 0.020 0.000 0.961 80 K CA -0.438 55.856 56.287 0.012 0.000 0.942 80 K CB 1.411 33.914 32.500 0.005 0.000 1.153 80 K HN 0.529 nan 8.250 nan 0.000 0.452 81 G N 2.130 110.949 108.800 0.031 0.000 4.873 81 G HA2 0.111 4.074 3.960 0.005 0.000 0.314 81 G HA3 0.111 4.074 3.960 0.005 0.000 0.314 81 G C -0.060 174.867 174.900 0.046 0.000 1.426 81 G CA -0.238 44.890 45.100 0.046 0.000 1.136 81 G HN 0.476 nan 8.290 nan 0.000 0.589 82 T N -2.677 111.896 114.554 0.032 0.000 2.932 82 T HA 0.560 4.913 4.350 0.005 0.000 0.289 82 T C -1.879 172.836 174.700 0.025 0.000 1.039 82 T CA -1.995 60.123 62.100 0.030 0.000 1.024 82 T CB 2.884 71.765 68.868 0.022 0.000 1.090 82 T HN -0.146 nan 8.240 nan 0.000 0.496 83 P HA -0.022 nan 4.420 nan 0.000 0.221 83 P C 1.427 178.733 177.300 0.011 0.000 1.141 83 P CA 1.224 64.338 63.100 0.023 0.000 0.794 83 P CB -0.229 31.488 31.700 0.029 0.000 0.764 84 G N 0.108 108.912 108.800 0.007 0.000 2.518 84 G HA2 -0.064 3.898 3.960 0.005 0.000 0.213 84 G HA3 -0.064 3.898 3.960 0.005 0.000 0.213 84 G C 1.662 176.555 174.900 -0.012 0.000 1.226 84 G CA 0.724 45.822 45.100 -0.004 0.000 0.822 84 G HN 0.242 nan 8.290 nan 0.000 0.546 85 A N 1.329 124.145 122.820 -0.006 0.000 1.969 85 A HA -0.243 4.080 4.320 0.005 0.000 0.223 85 A C 2.417 179.993 177.584 -0.015 0.000 1.218 85 A CA 2.300 54.332 52.037 -0.009 0.000 0.667 85 A CB -0.715 18.287 19.000 0.003 0.000 0.826 85 A HN 0.628 nan 8.150 nan 0.000 0.472 86 I N -1.014 119.555 120.570 -0.002 0.000 2.202 86 I HA -0.155 4.017 4.170 0.005 0.000 0.242 86 I C 2.395 178.481 176.117 -0.051 0.000 1.091 86 I CA 1.927 63.230 61.300 0.006 0.000 1.368 86 I CB -0.880 37.144 38.000 0.040 0.000 1.058 86 I HN 0.438 nan 8.210 nan 0.000 0.410 87 I N 0.228 120.764 120.570 -0.057 0.000 2.761 87 I HA -0.066 4.107 4.170 0.005 0.000 0.261 87 I C 2.381 178.419 176.117 -0.132 0.000 1.198 87 I CA 1.258 62.496 61.300 -0.105 0.000 1.482 87 I CB -0.641 37.323 38.000 -0.061 0.000 1.100 87 I HN 0.110 nan 8.210 nan 0.000 0.445 88 K N 1.619 121.963 120.400 -0.094 0.000 2.001 88 K HA -0.190 4.133 4.320 0.005 0.000 0.208 88 K C 1.061 177.591 176.600 -0.118 0.000 1.048 88 K CA 1.954 58.189 56.287 -0.087 0.000 0.932 88 K CB -0.191 32.277 32.500 -0.055 0.000 0.715 88 K HN 0.630 nan 8.250 nan 0.000 0.437 89 D N 0.211 120.536 120.400 -0.125 0.000 2.358 89 D HA -0.028 4.615 4.640 0.005 0.000 0.224 89 D C 0.201 176.337 176.300 -0.272 0.000 1.123 89 D CA -0.340 53.575 54.000 -0.142 0.000 0.833 89 D CB -0.162 40.592 40.800 -0.075 0.000 0.946 89 D HN 0.214 nan 8.370 nan 0.000 0.505 90 R N -0.814 119.432 120.500 -0.424 0.000 2.637 90 R HA 0.400 4.743 4.340 0.005 0.000 0.269 90 R C -0.086 175.702 176.300 -0.854 0.000 1.089 90 R CA -0.273 55.255 56.100 -0.953 0.000 1.177 90 R CB 0.714 30.446 30.300 -0.947 0.000 1.091 90 R HN -0.065 nan 8.270 nan 0.000 0.540 91 T N 1.741 115.567 114.554 -1.212 0.000 3.475 91 T HA 0.262 4.614 4.350 0.005 0.000 0.310 91 T C -1.660 172.954 174.700 -0.143 0.000 0.963 91 T CA -0.679 61.154 62.100 -0.445 0.000 0.985 91 T CB -0.131 68.651 68.868 -0.142 0.000 1.198 91 T HN 0.637 nan 8.240 nan 0.000 0.508 92 W N 0.088 121.394 121.300 0.011 0.000 3.040 92 W HA 0.805 5.468 4.660 0.005 0.000 0.344 92 W C -0.607 175.921 176.519 0.015 0.000 1.201 92 W CA -1.171 56.183 57.345 0.016 0.000 1.119 92 W CB 0.036 29.507 29.460 0.019 0.000 1.478 92 W HN -0.228 nan 8.180 nan 0.000 0.586 93 D N 0.784 121.365 120.400 0.302 0.000 2.414 93 D HA -0.009 4.634 4.640 0.005 0.000 0.259 93 D C 0.014 176.471 176.300 0.262 0.000 1.269 93 D CA 0.121 54.233 54.000 0.187 0.000 1.028 93 D CB 0.756 41.636 40.800 0.133 0.000 1.093 93 D HN 0.346 nan 8.370 nan 0.000 0.545 94 D N -1.385 119.116 120.400 0.167 0.000 1.971 94 D HA 0.019 4.662 4.640 0.005 0.000 0.300 94 D C -0.688 175.741 176.300 0.215 0.000 1.091 94 D CA 0.611 54.713 54.000 0.170 0.000 0.835 94 D CB 0.147 41.011 40.800 0.108 0.000 1.002 94 D HN 0.287 nan 8.370 nan 0.000 0.343 95 Y N -0.274 120.006 120.300 -0.034 0.000 2.287 95 Y HA 0.249 4.802 4.550 0.004 0.000 0.321 95 Y C 0.356 176.233 175.900 -0.039 0.000 1.173 95 Y CA -0.358 57.694 58.100 -0.080 0.000 1.124 95 Y CB 1.470 39.784 38.460 -0.244 0.000 1.201 95 Y HN 0.004 nan 8.280 nan 0.000 0.421 96 S N 2.439 117.990 115.700 -0.248 0.000 2.453 96 S HA 0.014 4.487 4.470 0.005 0.000 0.231 96 S C 0.269 174.766 174.600 -0.173 0.000 1.005 96 S CA 0.521 58.628 58.200 -0.155 0.000 0.949 96 S CB -0.088 63.032 63.200 -0.133 0.000 0.774 96 S HN 0.364 nan 8.310 nan 0.000 0.510 97 V N 3.464 123.118 119.914 -0.433 0.000 2.439 97 V HA 0.164 4.287 4.120 0.005 0.000 0.271 97 V C 0.559 176.799 176.094 0.243 0.000 1.040 97 V CA -0.163 61.991 62.300 -0.243 0.000 1.002 97 V CB 0.286 31.797 31.823 -0.520 0.000 1.000 97 V HN 0.345 nan 8.190 nan 0.000 0.477 98 E N 4.107 124.415 120.200 0.181 0.000 3.597 98 E HA 0.386 4.739 4.350 0.005 0.000 0.372 98 E C 0.136 176.887 176.600 0.251 0.000 0.630 98 E CA -1.103 55.447 56.400 0.251 0.000 2.363 98 E CB 0.605 30.392 29.700 0.146 0.000 2.062 98 E HN 0.404 nan 8.360 nan 0.000 0.569 99 R N 2.019 122.620 120.500 0.167 0.000 2.543 99 R HA -0.019 4.324 4.340 0.005 0.000 0.348 99 R C -0.631 175.744 176.300 0.126 0.000 0.981 99 R CA 0.676 56.869 56.100 0.155 0.000 1.019 99 R CB -0.298 30.053 30.300 0.084 0.000 0.944 99 R HN 0.387 nan 8.270 nan 0.000 0.425 100 D N 0.127 120.648 120.400 0.201 0.000 2.837 100 D HA 0.228 4.871 4.640 0.005 0.000 0.294 100 D C -0.453 175.916 176.300 0.115 0.000 1.158 100 D CA -0.236 53.795 54.000 0.052 0.000 1.073 100 D CB 1.745 42.439 40.800 -0.176 0.000 1.419 100 D HN 0.390 nan 8.370 nan 0.000 0.584 101 T N -1.803 112.777 114.554 0.043 0.000 2.902 101 T HA 0.346 4.699 4.350 0.005 0.000 0.280 101 T C 1.730 176.525 174.700 0.159 0.000 0.992 101 T CA -0.526 61.626 62.100 0.086 0.000 1.015 101 T CB 0.993 69.883 68.868 0.036 0.000 1.044 101 T HN 0.076 nan 8.240 nan 0.000 0.520 102 V N 1.819 121.826 119.914 0.155 0.000 2.282 102 V HA -0.251 3.872 4.120 0.005 0.000 0.249 102 V C 2.967 179.130 176.094 0.115 0.000 1.057 102 V CA 2.124 64.518 62.300 0.157 0.000 1.032 102 V CB -1.281 30.610 31.823 0.113 0.000 0.645 102 V HN 0.909 nan 8.190 nan 0.000 0.447 103 Q N -0.147 119.704 119.800 0.084 0.000 2.124 103 Q HA -0.161 4.182 4.340 0.005 0.000 0.202 103 Q C 2.443 178.467 176.000 0.041 0.000 0.977 103 Q CA 1.711 57.561 55.803 0.078 0.000 0.850 103 Q CB -0.426 28.355 28.738 0.071 0.000 0.901 103 Q HN 0.712 nan 8.270 nan 0.000 0.429 104 A N 0.911 123.732 122.820 0.003 0.000 1.855 104 A HA -0.203 4.120 4.320 0.005 0.000 0.215 104 A C 1.773 179.290 177.584 -0.110 0.000 1.191 104 A CA 1.341 53.322 52.037 -0.094 0.000 0.613 104 A CB -0.660 18.227 19.000 -0.189 0.000 0.829 104 A HN 0.345 nan 8.150 nan 0.000 0.442 105 H N -0.943 118.175 119.070 0.080 0.000 2.261 105 H HA -0.058 4.501 4.556 0.005 0.000 0.301 105 H C 2.106 177.490 175.328 0.092 0.000 1.067 105 H CA 1.620 57.761 56.048 0.155 0.000 1.297 105 H CB -0.717 29.165 29.762 0.200 0.000 1.377 105 H HN 0.290 nan 8.280 nan 0.000 0.492 106 L N 1.098 122.408 121.223 0.144 0.000 2.123 106 L HA -0.258 4.085 4.340 0.005 0.000 0.217 106 L C 2.693 179.484 176.870 -0.132 0.000 1.081 106 L CA 1.744 56.538 54.840 -0.076 0.000 0.772 106 L CB -1.252 40.669 42.059 -0.230 0.000 0.890 106 L HN 0.278 nan 8.230 nan 0.000 0.437 107 A N -1.039 121.752 122.820 -0.048 0.000 1.835 107 A HA -0.119 4.204 4.320 0.005 0.000 0.215 107 A C 2.424 180.024 177.584 0.026 0.000 1.199 107 A CA 2.134 54.167 52.037 -0.007 0.000 0.615 107 A CB -1.068 17.941 19.000 0.014 0.000 0.838 107 A HN 0.406 nan 8.150 nan 0.000 0.444 108 A N -0.967 121.881 122.820 0.046 0.000 1.968 108 A HA 0.098 4.420 4.320 0.005 0.000 0.217 108 A C 2.161 179.874 177.584 0.215 0.000 1.169 108 A CA 1.204 53.291 52.037 0.083 0.000 0.638 108 A CB -0.557 18.424 19.000 -0.033 0.000 0.812 108 A HN 0.476 nan 8.150 nan 0.000 0.446 109 L N -0.286 121.097 121.223 0.266 0.000 2.079 109 L HA -0.250 4.093 4.340 0.005 0.000 0.210 109 L C 2.412 179.423 176.870 0.235 0.000 1.081 109 L CA 2.001 57.010 54.840 0.283 0.000 0.752 109 L CB -0.345 41.849 42.059 0.223 0.000 0.896 109 L HN 0.553 nan 8.230 nan 0.000 0.433 110 D N -0.138 120.322 120.400 0.100 0.000 2.097 110 D HA -0.208 4.435 4.640 0.005 0.000 0.195 110 D C 2.243 178.625 176.300 0.137 0.000 0.989 110 D CA 1.428 55.469 54.000 0.069 0.000 0.827 110 D CB -0.091 40.703 40.800 -0.012 0.000 0.966 110 D HN 0.244 nan 8.370 nan 0.000 0.456 111 L N -0.165 121.126 121.223 0.113 0.000 2.012 111 L HA -0.172 4.170 4.340 0.005 0.000 0.210 111 L C 2.737 179.668 176.870 0.101 0.000 1.073 111 L CA 0.834 55.733 54.840 0.097 0.000 0.748 111 L CB -0.688 41.417 42.059 0.076 0.000 0.891 111 L HN 0.043 nan 8.230 nan 0.000 0.431 112 V N -0.882 119.109 119.914 0.127 0.000 2.278 112 V HA -0.350 3.773 4.120 0.005 0.000 0.251 112 V C 2.194 178.271 176.094 -0.028 0.000 1.062 112 V CA 2.047 64.370 62.300 0.038 0.000 1.038 112 V CB -0.703 31.161 31.823 0.068 0.000 0.646 112 V HN 0.337 nan 8.190 nan 0.000 0.447 113 Y N 0.202 120.497 120.300 -0.007 0.000 2.571 113 Y HA -0.069 4.483 4.550 0.005 0.000 0.294 113 Y C 2.407 178.316 175.900 0.014 0.000 1.141 113 Y CA 0.863 58.968 58.100 0.009 0.000 1.308 113 Y CB -0.315 38.194 38.460 0.081 0.000 1.002 113 Y HN 0.316 nan 8.280 nan 0.000 0.551 114 N N -0.384 118.398 118.700 0.135 0.000 2.081 114 N HA -0.109 4.634 4.740 0.005 0.000 0.191 114 N C 2.272 177.811 175.510 0.048 0.000 1.053 114 N CA 1.440 54.546 53.050 0.094 0.000 0.846 114 N CB -0.954 37.583 38.487 0.083 0.000 1.032 114 N HN 0.374 nan 8.380 nan 0.000 0.431 115 G N 1.392 110.203 108.800 0.019 0.000 2.469 115 G HA2 -0.209 3.753 3.960 0.005 0.000 0.219 115 G HA3 -0.209 3.753 3.960 0.005 0.000 0.219 115 G C 1.785 176.654 174.900 -0.052 0.000 1.150 115 G CA 0.985 46.088 45.100 0.006 0.000 0.763 115 G HN 0.194 nan 8.290 nan 0.000 0.561 116 V N 1.173 120.991 119.914 -0.160 0.000 2.282 116 V HA -0.210 3.913 4.120 0.005 0.000 0.249 116 V C 2.801 178.857 176.094 -0.064 0.000 1.057 116 V CA 1.935 64.100 62.300 -0.224 0.000 1.032 116 V CB -0.338 31.249 31.823 -0.392 0.000 0.645 116 V HN 0.448 nan 8.190 nan 0.000 0.447 117 I N -0.733 119.836 120.570 -0.001 0.000 2.353 117 I HA -0.166 4.007 4.170 0.005 0.000 0.248 117 I C 2.442 178.599 176.117 0.066 0.000 1.119 117 I CA 1.137 62.475 61.300 0.064 0.000 1.417 117 I CB -0.467 37.599 38.000 0.108 0.000 1.078 117 I HN 0.372 nan 8.210 nan 0.000 0.421 118 E N 1.272 121.505 120.200 0.056 0.000 2.033 118 E HA -0.284 4.068 4.350 0.005 0.000 0.199 118 E C 1.709 178.350 176.600 0.068 0.000 1.011 118 E CA 2.052 58.489 56.400 0.062 0.000 0.815 118 E CB -0.176 29.561 29.700 0.062 0.000 0.755 118 E HN 0.432 nan 8.360 nan 0.000 0.451 119 D N -0.365 120.078 120.400 0.073 0.000 2.126 119 D HA -0.168 4.475 4.640 0.005 0.000 0.190 119 D C 1.980 178.333 176.300 0.089 0.000 1.001 119 D CA 2.116 56.173 54.000 0.096 0.000 0.841 119 D CB -0.164 40.710 40.800 0.124 0.000 0.949 119 D HN 0.111 nan 8.370 nan 0.000 0.446 120 T N 0.413 115.022 114.554 0.091 0.000 2.652 120 T HA -0.149 4.204 4.350 0.005 0.000 0.267 120 T C 1.874 176.623 174.700 0.082 0.000 1.039 120 T CA 0.941 63.105 62.100 0.108 0.000 1.153 120 T CB -0.127 68.825 68.868 0.140 0.000 0.863 120 T HN 0.050 nan 8.240 nan 0.000 0.428 121 R N 1.499 122.044 120.500 0.074 0.000 2.139 121 R HA -0.010 4.333 4.340 0.005 0.000 0.243 121 R C 2.294 178.624 176.300 0.050 0.000 1.145 121 R CA 1.196 57.332 56.100 0.060 0.000 0.976 121 R CB -0.414 29.921 30.300 0.059 0.000 0.866 121 R HN 0.520 nan 8.270 nan 0.000 0.449 122 K N -0.051 120.381 120.400 0.053 0.000 1.984 122 K HA 0.003 4.326 4.320 0.005 0.000 0.209 122 K C 2.289 178.912 176.600 0.039 0.000 1.046 122 K CA 1.473 57.787 56.287 0.046 0.000 0.934 122 K CB -0.184 32.347 32.500 0.052 0.000 0.717 122 K HN -0.010 nan 8.250 nan 0.000 0.438 123 S N 1.547 117.273 115.700 0.044 0.000 2.374 123 S HA -0.198 4.275 4.470 0.005 0.000 0.227 123 S C 2.006 176.618 174.600 0.020 0.000 1.037 123 S CA 1.495 59.714 58.200 0.032 0.000 1.024 123 S CB -0.345 62.877 63.200 0.035 0.000 0.861 123 S HN 0.282 nan 8.310 nan 0.000 0.456 124 I N 2.208 122.793 120.570 0.024 0.000 2.264 124 I HA -0.268 3.905 4.170 0.005 0.000 0.248 124 I C 2.189 178.311 176.117 0.009 0.000 1.111 124 I CA 2.087 63.394 61.300 0.012 0.000 1.382 124 I CB -0.360 37.650 38.000 0.016 0.000 1.060 124 I HN 0.472 nan 8.210 nan 0.000 0.418 125 E N 0.104 120.314 120.200 0.016 0.000 2.086 125 E HA -0.173 4.180 4.350 0.005 0.000 0.190 125 E C 2.166 178.773 176.600 0.011 0.000 0.975 125 E CA 0.848 57.256 56.400 0.013 0.000 0.813 125 E CB -0.620 29.091 29.700 0.018 0.000 0.768 125 E HN 0.372 nan 8.360 nan 0.000 0.457 126 K N 0.147 120.555 120.400 0.014 0.000 2.360 126 K HA -0.070 4.253 4.320 0.005 0.000 0.201 126 K C 1.760 178.363 176.600 0.005 0.000 1.046 126 K CA 0.958 57.252 56.287 0.011 0.000 0.940 126 K CB -0.041 32.468 32.500 0.015 0.000 0.748 126 K HN 0.236 nan 8.250 nan 0.000 0.465 127 L N -0.464 120.760 121.223 0.002 0.000 2.116 127 L HA -0.103 4.240 4.340 0.005 0.000 0.200 127 L C 2.037 178.904 176.870 -0.005 0.000 1.084 127 L CA 0.738 55.575 54.840 -0.004 0.000 0.766 127 L CB -0.495 41.558 42.059 -0.011 0.000 0.930 127 L HN 0.107 nan 8.230 nan 0.000 0.453 128 E N 0.805 121.003 120.200 -0.004 0.000 2.755 128 E HA -0.421 3.931 4.350 0.005 0.000 0.241 128 E C 1.540 178.137 176.600 -0.005 0.000 0.977 128 E CA 2.674 59.071 56.400 -0.004 0.000 1.398 128 E CB -0.551 29.149 29.700 -0.000 0.000 1.343 128 E HN 0.449 nan 8.360 nan 0.000 0.482 129 D N -0.377 120.021 120.400 -0.003 0.000 2.127 129 D HA -0.183 4.459 4.640 0.005 0.000 0.190 129 D C 2.087 178.384 176.300 -0.006 0.000 1.000 129 D CA 1.907 55.905 54.000 -0.003 0.000 0.839 129 D CB -0.511 40.288 40.800 -0.002 0.000 0.955 129 D HN 0.202 nan 8.370 nan 0.000 0.446 130 L N 0.143 121.362 121.223 -0.006 0.000 1.925 130 L HA -0.051 4.292 4.340 0.005 0.000 0.215 130 L C 0.979 177.843 176.870 -0.011 0.000 1.082 130 L CA 1.365 56.200 54.840 -0.008 0.000 0.764 130 L CB -0.368 41.687 42.059 -0.007 0.000 0.887 130 L HN -0.028 nan 8.230 nan 0.000 0.432 131 D N -1.366 119.025 120.400 -0.014 0.000 2.481 131 D HA 0.205 4.848 4.640 0.005 0.000 0.246 131 D C 0.555 176.843 176.300 -0.021 0.000 1.109 131 D CA -0.357 53.633 54.000 -0.018 0.000 0.845 131 D CB 1.909 42.696 40.800 -0.021 0.000 1.160 131 D HN -0.084 nan 8.370 nan 0.000 0.534 132 L N 4.268 125.479 121.223 -0.021 0.000 2.023 132 L HA -0.078 4.265 4.340 0.005 0.000 0.205 132 L C 2.240 179.091 176.870 -0.032 0.000 1.073 132 L CA 1.313 56.139 54.840 -0.023 0.000 0.745 132 L CB -0.278 41.770 42.059 -0.019 0.000 0.900 132 L HN 0.398 nan 8.230 nan 0.000 0.435 133 V N -0.573 119.322 119.914 -0.031 0.000 2.231 133 V HA -0.349 3.774 4.120 0.005 0.000 0.248 133 V C 2.718 178.780 176.094 -0.053 0.000 1.054 133 V CA 2.126 64.403 62.300 -0.039 0.000 1.015 133 V CB -1.516 30.288 31.823 -0.031 0.000 0.638 133 V HN 0.716 nan 8.190 nan 0.000 0.444 134 S N 0.487 116.157 115.700 -0.050 0.000 2.399 134 S HA -0.339 4.134 4.470 0.005 0.000 0.231 134 S C 2.072 176.625 174.600 -0.077 0.000 1.022 134 S CA 1.980 60.142 58.200 -0.063 0.000 0.983 134 S CB -0.536 62.635 63.200 -0.048 0.000 0.803 134 S HN 0.786 nan 8.310 nan 0.000 0.480 135 Q N 1.282 121.047 119.800 -0.059 0.000 2.016 135 Q HA -0.170 4.172 4.340 0.005 0.000 0.200 135 Q C 1.187 177.142 176.000 -0.075 0.000 0.978 135 Q CA 1.939 57.708 55.803 -0.056 0.000 0.833 135 Q CB -0.623 28.094 28.738 -0.034 0.000 0.895 135 Q HN 0.413 nan 8.270 nan 0.000 0.427 136 D N 0.300 120.658 120.400 -0.070 0.000 2.389 136 D HA -0.112 4.530 4.640 0.005 0.000 0.221 136 D C 1.490 177.717 176.300 -0.121 0.000 0.974 136 D CA 0.572 54.527 54.000 -0.075 0.000 0.923 136 D CB 0.098 40.864 40.800 -0.057 0.000 0.892 136 D HN 0.304 nan 8.370 nan 0.000 0.518 137 L N -0.557 120.565 121.223 -0.168 0.000 2.185 137 L HA 0.107 4.449 4.340 0.005 0.000 0.198 137 L C 1.908 178.500 176.870 -0.463 0.000 1.079 137 L CA 0.916 55.572 54.840 -0.305 0.000 0.780 137 L CB -0.391 41.497 42.059 -0.286 0.000 0.955 137 L HN -0.069 nan 8.230 nan 0.000 0.462 138 L N -0.173 120.861 121.223 -0.315 0.000 2.131 138 L HA -0.227 4.115 4.340 0.005 0.000 0.210 138 L C 2.580 179.403 176.870 -0.079 0.000 1.092 138 L CA 1.694 56.414 54.840 -0.201 0.000 0.759 138 L CB -0.599 41.436 42.059 -0.041 0.000 0.903 138 L HN 0.437 nan 8.230 nan 0.000 0.435 139 I N 0.173 120.697 120.570 -0.076 0.000 2.118 139 I HA -0.358 3.815 4.170 0.005 0.000 0.241 139 I C 2.679 178.786 176.117 -0.017 0.000 1.070 139 I CA 1.681 62.966 61.300 -0.025 0.000 1.327 139 I CB -0.054 37.929 38.000 -0.028 0.000 1.034 139 I HN 0.206 nan 8.210 nan 0.000 0.405 140 A N 0.077 122.849 122.820 -0.080 0.000 1.908 140 A HA -0.305 4.018 4.320 0.005 0.000 0.218 140 A C 2.061 179.663 177.584 0.029 0.000 1.181 140 A CA 2.149 54.155 52.037 -0.050 0.000 0.627 140 A CB -1.480 17.454 19.000 -0.110 0.000 0.818 140 A HN 0.716 nan 8.150 nan 0.000 0.445 141 H N -0.789 118.210 119.070 -0.118 0.000 2.319 141 H HA -0.096 4.463 4.556 0.005 0.000 0.299 141 H C 2.558 177.929 175.328 0.071 0.000 1.092 141 H CA 0.773 56.760 56.048 -0.101 0.000 1.302 141 H CB -0.045 29.688 29.762 -0.048 0.000 1.373 141 H HN 0.579 nan 8.280 nan 0.000 0.497 142 A N 1.036 123.973 122.820 0.195 0.000 1.948 142 A HA -0.182 4.141 4.320 0.005 0.000 0.220 142 A C 2.652 180.321 177.584 0.143 0.000 1.177 142 A CA 1.619 53.748 52.037 0.153 0.000 0.636 142 A CB -1.318 17.746 19.000 0.108 0.000 0.815 142 A HN 0.531 nan 8.150 nan 0.000 0.449 143 G N -0.267 108.604 108.800 0.119 0.000 2.545 143 G HA2 -0.254 3.709 3.960 0.005 0.000 0.217 143 G HA3 -0.254 3.709 3.960 0.005 0.000 0.217 143 G C 1.334 176.316 174.900 0.136 0.000 1.218 143 G CA 1.003 46.165 45.100 0.103 0.000 0.787 143 G HN 0.524 nan 8.290 nan 0.000 0.571 144 E N 0.220 120.524 120.200 0.173 0.000 2.204 144 E HA -0.051 4.302 4.350 0.005 0.000 0.195 144 E C 2.584 179.315 176.600 0.217 0.000 0.990 144 E CA 0.371 56.885 56.400 0.189 0.000 0.821 144 E CB -0.243 29.599 29.700 0.237 0.000 0.750 144 E HN 0.292 nan 8.360 nan 0.000 0.477 145 L N 1.316 122.682 121.223 0.239 0.000 2.093 145 L HA -0.134 4.209 4.340 0.005 0.000 0.208 145 L C 2.137 179.213 176.870 0.343 0.000 1.085 145 L CA 1.519 56.540 54.840 0.302 0.000 0.755 145 L CB -0.479 41.703 42.059 0.205 0.000 0.904 145 L HN 0.081 nan 8.230 nan 0.000 0.435 146 E N -1.016 119.330 120.200 0.243 0.000 2.028 146 E HA -0.179 4.173 4.350 0.005 0.000 0.190 146 E C 2.089 178.835 176.600 0.244 0.000 0.984 146 E CA 0.639 57.171 56.400 0.220 0.000 0.800 146 E CB 0.026 29.819 29.700 0.155 0.000 0.758 146 E HN 0.136 nan 8.360 nan 0.000 0.448 147 K N 0.531 121.054 120.400 0.206 0.000 2.103 147 K HA -0.162 4.161 4.320 0.005 0.000 0.207 147 K C 1.880 178.678 176.600 0.330 0.000 1.048 147 K CA 0.948 57.360 56.287 0.208 0.000 0.930 147 K CB -0.590 31.973 32.500 0.106 0.000 0.716 147 K HN 0.101 nan 8.250 nan 0.000 0.444 148 F N 2.042 122.054 119.950 0.103 0.000 2.051 148 F HA -0.230 4.299 4.527 0.004 0.000 0.296 148 F C 2.741 178.524 175.800 -0.028 0.000 1.122 148 F CA 2.067 60.063 58.000 -0.007 0.000 1.201 148 F CB -0.660 38.234 39.000 -0.175 0.000 0.978 148 F HN 0.168 nan 8.300 nan 0.000 0.472 149 Q N -0.694 119.056 119.800 -0.084 0.000 2.096 149 Q HA -0.351 3.992 4.340 0.005 0.000 0.208 149 Q C 2.281 178.250 176.000 -0.052 0.000 0.993 149 Q CA 2.591 58.298 55.803 -0.160 0.000 0.862 149 Q CB -1.006 27.769 28.738 0.062 0.000 0.915 149 Q HN 0.648 nan 8.270 nan 0.000 0.416 150 W N 0.088 121.356 121.300 -0.052 0.000 2.325 150 W HA -0.282 4.380 4.660 0.004 0.000 0.299 150 W C 1.786 178.272 176.519 -0.054 0.000 1.215 150 W CA 1.973 59.303 57.345 -0.024 0.000 1.244 150 W CB -0.493 28.982 29.460 0.025 0.000 1.140 150 W HN 0.329 nan 8.180 nan 0.000 0.523 151 F N -0.157 119.785 119.950 -0.014 0.000 2.187 151 F HA -0.132 4.397 4.527 0.004 0.000 0.295 151 F C 2.200 177.739 175.800 -0.435 0.000 1.091 151 F CA 2.047 59.919 58.000 -0.214 0.000 1.308 151 F CB -0.898 38.033 39.000 -0.115 0.000 1.030 151 F HN -0.266 nan 8.300 nan 0.000 0.487 152 V N 0.651 120.358 119.914 -0.345 0.000 2.324 152 V HA -0.275 3.847 4.120 0.005 0.000 0.250 152 V C 1.210 177.074 176.094 -0.383 0.000 1.060 152 V CA 1.640 63.680 62.300 -0.433 0.000 1.042 152 V CB -0.819 30.689 31.823 -0.525 0.000 0.650 152 V HN 0.113 nan 8.190 nan 0.000 0.450 153 R N 0.879 121.193 120.500 -0.310 0.000 2.609 153 R HA 0.485 4.828 4.340 0.005 0.000 0.271 153 R C 0.004 176.107 176.300 -0.328 0.000 1.403 153 R CA 0.689 56.671 56.100 -0.197 0.000 1.138 153 R CB 0.038 30.221 30.300 -0.196 0.000 1.142 153 R HN 0.468 nan 8.270 nan 0.000 0.559 154 A N 2.451 125.220 122.820 -0.084 0.000 1.778 154 A HA 0.046 4.369 4.320 0.005 0.000 0.236 154 A C -1.259 176.263 177.584 -0.103 0.000 2.310 154 A CA -0.991 50.883 52.037 -0.272 0.000 2.051 154 A CB -0.434 18.191 19.000 -0.626 0.000 0.492 154 A HN 0.647 nan 8.150 nan 0.000 0.946 155 H N 0.507 119.427 119.070 -0.251 0.000 2.466 155 H HA 0.831 5.389 4.556 0.004 0.000 0.338 155 H C 0.658 175.903 175.328 -0.138 0.000 1.091 155 H CA -0.678 55.265 56.048 -0.175 0.000 1.207 155 H CB 0.498 30.186 29.762 -0.123 0.000 1.466 155 H HN 0.690 nan 8.280 nan 0.000 0.493 156 L N 0.000 121.194 121.223 -0.049 0.000 2.949 156 L HA 0.000 4.343 4.340 0.005 0.000 0.249 156 L CA 0.000 54.793 54.840 -0.078 0.000 0.813 156 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502