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 3h3m_1_A DATA FIRST_RESID 18 DATA SEQUENCE APVLEIYQDI ANLTSRXLAA ANASNWDLVL NHGQEYVCLV ERLRELEPGE DATA SEQUENCE PLDEAARGXK FDLLVRILEN DAAVRDLALP QLARLSDLL 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.600 177.584 0.026 0.000 1.274 18 A CA 0.000 52.052 52.037 0.024 0.000 0.836 18 A CB 0.000 19.018 19.000 0.031 0.000 0.831 19 P HA 0.113 nan 4.420 nan 0.000 0.226 19 P C 1.245 178.548 177.300 0.005 0.000 1.161 19 P CA 0.739 63.844 63.100 0.008 0.000 0.804 19 P CB 0.287 31.986 31.700 -0.001 0.000 0.829 20 V N -0.203 119.721 119.914 0.016 0.000 2.667 20 V HA -0.186 3.934 4.120 0.000 0.000 0.252 20 V C 2.693 178.832 176.094 0.075 0.000 1.065 20 V CA 1.788 64.090 62.300 0.002 0.000 1.083 20 V CB -1.116 30.722 31.823 0.026 0.000 0.692 20 V HN 0.039 nan 8.190 nan 0.000 0.468 21 L N -0.325 120.975 121.223 0.129 0.000 2.127 21 L HA -0.100 4.240 4.340 0.000 0.000 0.211 21 L C 2.581 179.519 176.870 0.113 0.000 1.089 21 L CA 2.935 57.879 54.840 0.173 0.000 0.757 21 L CB -1.991 40.131 42.059 0.106 0.000 0.899 21 L HN 0.620 nan 8.230 nan 0.000 0.434 22 E N 0.102 120.330 120.200 0.047 0.000 2.106 22 E HA -0.170 4.180 4.350 0.000 0.000 0.192 22 E C 1.984 178.581 176.600 -0.005 0.000 0.984 22 E CA 1.461 57.873 56.400 0.018 0.000 0.806 22 E CB -0.452 29.249 29.700 0.001 0.000 0.750 22 E HN 0.712 nan 8.360 nan 0.000 0.458 23 I N -0.233 120.302 120.570 -0.057 0.000 2.353 23 I HA -0.110 4.060 4.170 0.000 0.000 0.248 23 I C 2.396 178.429 176.117 -0.139 0.000 1.119 23 I CA 0.918 62.136 61.300 -0.135 0.000 1.417 23 I CB -1.318 36.544 38.000 -0.229 0.000 1.078 23 I HN 0.364 nan 8.210 nan 0.000 0.421 24 Y N 1.049 121.325 120.300 -0.040 0.000 2.224 24 Y HA -0.311 4.239 4.550 0.000 0.000 0.289 24 Y C 2.894 178.774 175.900 -0.033 0.000 1.146 24 Y CA 1.600 59.675 58.100 -0.042 0.000 1.182 24 Y CB -0.294 38.150 38.460 -0.027 0.000 0.983 24 Y HN 0.184 nan 8.280 nan 0.000 0.524 25 Q N 0.810 120.688 119.800 0.130 0.000 2.050 25 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 25 Q C 1.550 177.570 176.000 0.034 0.000 0.980 25 Q CA 2.188 58.033 55.803 0.070 0.000 0.840 25 Q CB -0.322 28.446 28.738 0.051 0.000 0.898 25 Q HN 0.347 nan 8.270 nan 0.000 0.424 26 D N -0.260 120.145 120.400 0.009 0.000 2.149 26 D HA -0.146 4.494 4.640 0.000 0.000 0.198 26 D C 1.891 178.180 176.300 -0.019 0.000 0.990 26 D CA 1.306 55.299 54.000 -0.012 0.000 0.839 26 D CB -0.094 40.688 40.800 -0.030 0.000 0.948 26 D HN 0.397 nan 8.370 nan 0.000 0.460 27 I N 1.150 121.700 120.570 -0.033 0.000 2.286 27 I HA -0.193 3.977 4.170 0.000 0.000 0.245 27 I C 2.550 178.681 176.117 0.023 0.000 1.104 27 I CA 0.734 62.005 61.300 -0.049 0.000 1.397 27 I CB -0.168 37.755 38.000 -0.128 0.000 1.072 27 I HN -0.098 nan 8.210 nan 0.000 0.417 28 A N 1.201 124.046 122.820 0.042 0.000 1.908 28 A HA -0.223 4.098 4.320 0.000 0.000 0.218 28 A C 2.061 179.660 177.584 0.025 0.000 1.181 28 A CA 1.996 54.060 52.037 0.045 0.000 0.627 28 A CB -0.654 18.374 19.000 0.047 0.000 0.818 28 A HN 0.409 nan 8.150 nan 0.000 0.445 29 N N -0.284 118.423 118.700 0.012 0.000 2.142 29 N HA -0.115 4.625 4.740 0.000 0.000 0.186 29 N C 1.590 177.081 175.510 -0.031 0.000 1.023 29 N CA 1.416 54.462 53.050 -0.006 0.000 0.852 29 N CB -0.602 37.881 38.487 -0.006 0.000 0.998 29 N HN 0.409 nan 8.380 nan 0.000 0.424 30 L N 1.438 122.647 121.223 -0.024 0.000 2.046 30 L HA -0.123 4.217 4.340 0.000 0.000 0.208 30 L C 2.276 179.113 176.870 -0.056 0.000 1.077 30 L CA 1.867 56.674 54.840 -0.055 0.000 0.747 30 L CB -1.367 40.707 42.059 0.025 0.000 0.896 30 L HN 0.333 nan 8.230 nan 0.000 0.432 31 T N -4.597 109.983 114.554 0.044 0.000 2.915 31 T HA -0.103 4.247 4.350 0.000 0.000 0.269 31 T C 1.938 176.639 174.700 0.002 0.000 1.071 31 T CA 1.377 63.514 62.100 0.063 0.000 1.132 31 T CB -0.644 68.303 68.868 0.133 0.000 0.878 31 T HN 0.322 nan 8.240 nan 0.000 0.479 32 S N 0.829 116.520 115.700 -0.015 0.000 2.387 32 S HA 0.125 4.595 4.470 0.000 0.000 0.226 32 S C 1.395 175.961 174.600 -0.057 0.000 1.026 32 S CA 0.261 58.447 58.200 -0.023 0.000 0.972 32 S CB -0.191 63.001 63.200 -0.014 0.000 0.814 32 S HN 0.524 nan 8.310 nan 0.000 0.477 36 A N 0.656 123.476 122.820 -0.001 0.000 1.883 36 A HA 0.051 4.371 4.320 0.000 0.000 0.217 36 A C 2.289 179.858 177.584 -0.024 0.000 1.186 36 A CA 2.868 54.900 52.037 -0.008 0.000 0.624 36 A CB -1.049 17.948 19.000 -0.004 0.000 0.822 36 A HN 0.688 nan 8.150 nan 0.000 0.444 37 A N -0.100 122.720 122.820 0.001 0.000 1.883 37 A HA 0.080 4.400 4.320 0.000 0.000 0.217 37 A C 2.559 180.036 177.584 -0.179 0.000 1.186 37 A CA 2.522 54.527 52.037 -0.054 0.000 0.624 37 A CB -1.216 17.809 19.000 0.041 0.000 0.822 37 A HN 1.186 nan 8.150 nan 0.000 0.444 38 A N 0.142 122.910 122.820 -0.088 0.000 1.883 38 A HA -0.278 4.042 4.320 0.000 0.000 0.217 38 A C 2.011 179.508 177.584 -0.145 0.000 1.186 38 A CA 2.233 54.217 52.037 -0.088 0.000 0.624 38 A CB -0.830 18.265 19.000 0.158 0.000 0.822 38 A HN 0.572 nan 8.150 nan 0.000 0.444 39 N N 0.409 119.070 118.700 -0.065 0.000 2.132 39 N HA -0.143 4.597 4.740 0.000 0.000 0.191 39 N C 1.315 176.756 175.510 -0.116 0.000 1.015 39 N CA 1.756 54.774 53.050 -0.054 0.000 0.864 39 N CB -0.371 38.099 38.487 -0.029 0.000 1.006 39 N HN 0.416 nan 8.380 nan 0.000 0.430 40 A N -1.353 121.352 122.820 -0.192 0.000 2.345 40 A HA 0.358 4.678 4.320 0.000 0.000 0.225 40 A C 0.702 178.070 177.584 -0.361 0.000 1.243 40 A CA 0.409 52.323 52.037 -0.205 0.000 0.875 40 A CB -0.035 18.869 19.000 -0.161 0.000 0.929 40 A HN 0.115 nan 8.150 nan 0.000 0.502 41 S N 0.205 115.533 115.700 -0.620 0.000 3.641 41 S HA -0.142 4.328 4.470 0.000 0.000 0.346 41 S C 0.068 173.799 174.600 -1.449 0.000 1.074 41 S CA 0.803 58.250 58.200 -1.255 0.000 1.026 41 S CB -1.631 61.285 63.200 -0.472 0.000 0.908 41 S HN 0.756 nan 8.310 nan 0.000 0.479 42 N N -0.058 118.045 118.700 -0.996 0.000 2.949 42 N HA 0.290 5.030 4.740 0.000 0.000 0.243 42 N C 0.650 175.907 175.510 -0.422 0.000 1.113 42 N CA -0.616 52.098 53.050 -0.560 0.000 0.980 42 N CB 0.015 38.331 38.487 -0.284 0.000 1.256 42 N HN 0.547 nan 8.380 nan 0.000 0.508 43 W N 1.018 122.313 121.300 -0.009 0.000 2.363 43 W HA -0.058 4.602 4.660 0.000 0.000 0.296 43 W C 1.511 178.017 176.519 -0.022 0.000 1.212 43 W CA -0.090 57.248 57.345 -0.012 0.000 1.260 43 W CB 0.230 29.683 29.460 -0.012 0.000 1.131 43 W HN 0.313 nan 8.180 nan 0.000 0.530 44 D N 0.121 120.598 120.400 0.128 0.000 2.183 44 D HA -0.116 4.524 4.640 0.000 0.000 0.203 44 D C 2.081 178.369 176.300 -0.020 0.000 0.969 44 D CA 0.931 54.963 54.000 0.053 0.000 0.842 44 D CB -0.400 40.416 40.800 0.027 0.000 0.957 44 D HN 0.064 nan 8.370 nan 0.000 0.484 45 L N 0.565 121.747 121.223 -0.068 0.000 2.027 45 L HA -0.099 4.241 4.340 0.000 0.000 0.206 45 L C 2.215 178.998 176.870 -0.145 0.000 1.074 45 L CA 1.269 56.008 54.840 -0.168 0.000 0.745 45 L CB -0.671 41.288 42.059 -0.167 0.000 0.898 45 L HN -0.157 nan 8.230 nan 0.000 0.433 46 V N -0.157 119.771 119.914 0.023 0.000 2.282 46 V HA -0.349 3.772 4.120 0.000 0.000 0.249 46 V C 2.679 178.830 176.094 0.094 0.000 1.057 46 V CA 2.206 64.589 62.300 0.138 0.000 1.032 46 V CB -0.627 31.307 31.823 0.186 0.000 0.645 46 V HN 0.448 nan 8.190 nan 0.000 0.447 47 L N 0.072 121.332 121.223 0.061 0.000 2.083 47 L HA -0.219 4.121 4.340 0.000 0.000 0.209 47 L C 2.432 179.309 176.870 0.011 0.000 1.083 47 L CA 2.198 57.059 54.840 0.034 0.000 0.752 47 L CB -0.618 41.462 42.059 0.036 0.000 0.899 47 L HN 0.511 nan 8.230 nan 0.000 0.433 48 N N -0.951 117.724 118.700 -0.041 0.000 2.166 48 N HA -0.232 4.508 4.740 0.000 0.000 0.186 48 N C 1.957 177.447 175.510 -0.032 0.000 1.019 48 N CA 1.144 54.153 53.050 -0.070 0.000 0.856 48 N CB 0.014 38.416 38.487 -0.142 0.000 0.993 48 N HN 0.278 nan 8.380 nan 0.000 0.426 49 H N -0.820 118.266 119.070 0.027 0.000 2.456 49 H HA 0.025 4.581 4.556 0.000 0.000 0.296 49 H C 1.940 177.308 175.328 0.067 0.000 1.079 49 H CA 1.260 57.334 56.048 0.044 0.000 1.322 49 H CB -0.742 29.044 29.762 0.039 0.000 1.388 49 H HN 0.433 nan 8.280 nan 0.000 0.538 50 G N 0.089 108.977 108.800 0.146 0.000 2.479 50 G HA2 -0.271 3.690 3.960 0.000 0.000 0.220 50 G HA3 -0.271 3.690 3.960 0.000 0.000 0.220 50 G C 1.822 176.807 174.900 0.142 0.000 1.115 50 G CA 0.672 45.825 45.100 0.088 0.000 0.757 50 G HN 0.337 nan 8.290 nan 0.000 0.560 51 Q N -0.381 119.486 119.800 0.111 0.000 2.046 51 Q HA -0.022 4.318 4.340 0.000 0.000 0.200 51 Q C 2.554 178.619 176.000 0.109 0.000 0.975 51 Q CA 1.485 57.343 55.803 0.091 0.000 0.836 51 Q CB -0.436 28.336 28.738 0.057 0.000 0.896 51 Q HN 0.860 nan 8.270 nan 0.000 0.428 52 E N -0.877 119.398 120.200 0.126 0.000 2.085 52 E HA -0.225 4.125 4.350 0.000 0.000 0.194 52 E C 1.839 178.513 176.600 0.125 0.000 0.994 52 E CA 1.350 57.817 56.400 0.111 0.000 0.801 52 E CB -0.236 29.539 29.700 0.124 0.000 0.743 52 E HN 0.648 nan 8.360 nan 0.000 0.453 53 Y N 0.354 120.675 120.300 0.036 0.000 2.151 53 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 53 Y C 2.050 177.955 175.900 0.008 0.000 1.166 53 Y CA 1.635 59.747 58.100 0.021 0.000 1.163 53 Y CB -0.067 38.413 38.460 0.033 0.000 0.974 53 Y HN -0.083 nan 8.280 nan 0.000 0.511 54 V N -1.733 118.308 119.914 0.212 0.000 2.548 54 V HA -0.284 3.836 4.120 0.000 0.000 0.249 54 V C 2.543 178.650 176.094 0.021 0.000 1.055 54 V CA 1.480 63.850 62.300 0.117 0.000 1.065 54 V CB -0.720 31.177 31.823 0.123 0.000 0.681 54 V HN 0.614 nan 8.190 nan 0.000 0.462 55 C N -0.508 118.804 119.300 0.020 0.000 2.413 55 C HA -0.144 4.316 4.460 0.000 0.000 0.276 55 C C 2.581 177.540 174.990 -0.052 0.000 1.236 55 C CA 0.978 59.990 59.018 -0.009 0.000 1.735 55 C CB -0.879 26.863 27.740 0.004 0.000 2.031 55 C HN 0.483 nan 8.230 nan 0.000 0.474 56 L N 0.093 121.266 121.223 -0.084 0.000 2.109 56 L HA -0.036 4.304 4.340 0.000 0.000 0.207 56 L C 2.454 179.208 176.870 -0.194 0.000 1.086 56 L CA 1.627 56.382 54.840 -0.141 0.000 0.760 56 L CB -0.895 41.064 42.059 -0.167 0.000 0.910 56 L HN 0.162 nan 8.230 nan 0.000 0.437 57 V N -0.888 118.897 119.914 -0.215 0.000 2.379 57 V HA -0.229 3.891 4.120 0.000 0.000 0.245 57 V C 2.537 178.557 176.094 -0.123 0.000 1.044 57 V CA 1.465 63.645 62.300 -0.200 0.000 1.036 57 V CB -0.426 31.281 31.823 -0.194 0.000 0.664 57 V HN 0.415 nan 8.190 nan 0.000 0.453 58 E N -0.634 119.517 120.200 -0.082 0.000 2.058 58 E HA -0.254 4.096 4.350 0.000 0.000 0.194 58 E C 2.465 179.023 176.600 -0.070 0.000 0.997 58 E CA 1.545 57.911 56.400 -0.057 0.000 0.801 58 E CB -0.565 29.114 29.700 -0.034 0.000 0.746 58 E HN 0.581 nan 8.360 nan 0.000 0.450 59 R N -0.189 120.261 120.500 -0.083 0.000 2.075 59 R HA 0.094 4.434 4.340 0.000 0.000 0.232 59 R C 2.510 178.743 176.300 -0.112 0.000 1.126 59 R CA 1.237 57.286 56.100 -0.084 0.000 0.963 59 R CB -1.179 29.072 30.300 -0.082 0.000 0.858 59 R HN 0.514 nan 8.270 nan 0.000 0.435 60 L N -0.074 121.052 121.223 -0.161 0.000 2.043 60 L HA -0.176 4.164 4.340 0.000 0.000 0.212 60 L C 2.685 179.469 176.870 -0.144 0.000 1.075 60 L CA 2.064 56.775 54.840 -0.217 0.000 0.752 60 L CB -0.330 41.546 42.059 -0.306 0.000 0.891 60 L HN 0.252 nan 8.230 nan 0.000 0.432 61 R N -0.408 120.030 120.500 -0.104 0.000 2.189 61 R HA -0.136 4.204 4.340 0.000 0.000 0.223 61 R C 2.094 178.365 176.300 -0.047 0.000 1.092 61 R CA 1.151 57.212 56.100 -0.065 0.000 0.989 61 R CB 0.063 30.334 30.300 -0.049 0.000 0.876 61 R HN 0.540 nan 8.270 nan 0.000 0.457 62 E N -0.605 119.565 120.200 -0.051 0.000 2.076 62 E HA -0.126 4.224 4.350 0.000 0.000 0.190 62 E C 1.819 178.398 176.600 -0.034 0.000 0.979 62 E CA 0.975 57.353 56.400 -0.037 0.000 0.807 62 E CB -0.028 29.651 29.700 -0.035 0.000 0.761 62 E HN 0.123 nan 8.360 nan 0.000 0.454 63 L N 0.903 122.098 121.223 -0.047 0.000 2.217 63 L HA 0.027 4.367 4.340 0.000 0.000 0.211 63 L C 1.161 178.018 176.870 -0.022 0.000 1.107 63 L CA 1.030 55.848 54.840 -0.036 0.000 0.783 63 L CB -0.569 41.459 42.059 -0.051 0.000 0.919 63 L HN 0.175 nan 8.230 nan 0.000 0.442 64 E N -0.884 119.299 120.200 -0.028 0.000 2.207 64 E HA 0.440 4.790 4.350 0.000 0.000 0.270 64 E C -2.217 174.384 176.600 0.001 0.000 0.927 64 E CA -1.650 54.747 56.400 -0.004 0.000 0.799 64 E CB 1.777 31.476 29.700 -0.002 0.000 1.172 64 E HN 0.173 nan 8.360 nan 0.000 0.404 65 P HA 0.465 nan 4.420 nan 0.000 0.297 65 P C 0.002 177.315 177.300 0.023 0.000 1.307 65 P CA -0.189 62.927 63.100 0.027 0.000 0.773 65 P CB 0.440 32.158 31.700 0.029 0.000 1.265 66 G N -0.906 107.912 108.800 0.030 0.000 2.760 66 G HA2 -0.128 3.832 3.960 0.000 0.000 0.246 66 G HA3 -0.128 3.832 3.960 0.000 0.000 0.246 66 G C -0.310 174.606 174.900 0.026 0.000 1.359 66 G CA -0.642 44.473 45.100 0.025 0.000 0.861 66 G HN 0.584 nan 8.290 nan 0.000 0.541 67 E N 0.740 120.953 120.200 0.021 0.000 2.766 67 E HA 0.284 4.634 4.350 0.000 0.000 0.261 67 E C -1.410 175.204 176.600 0.023 0.000 1.427 67 E CA -0.305 56.106 56.400 0.019 0.000 1.085 67 E CB -0.424 29.285 29.700 0.014 0.000 1.074 67 E HN 0.427 nan 8.360 nan 0.000 0.651 68 P HA 0.016 nan 4.420 nan 0.000 0.278 68 P C -0.424 176.890 177.300 0.024 0.000 1.270 68 P CA -0.118 62.995 63.100 0.021 0.000 0.800 68 P CB 0.371 32.080 31.700 0.016 0.000 1.142 69 L N -2.368 118.870 121.223 0.023 0.000 2.309 69 L HA 0.535 4.875 4.340 0.000 0.000 0.261 69 L C 1.457 178.336 176.870 0.015 0.000 1.021 69 L CA 0.204 55.058 54.840 0.024 0.000 0.823 69 L CB 0.701 42.779 42.059 0.031 0.000 1.366 69 L HN 0.658 nan 8.230 nan 0.000 0.423 70 D N -1.871 118.537 120.400 0.014 0.000 2.352 70 D HA 0.243 4.883 4.640 0.000 0.000 0.232 70 D C 1.192 177.492 176.300 0.001 0.000 1.055 70 D CA 1.354 55.358 54.000 0.007 0.000 0.891 70 D CB 0.154 40.959 40.800 0.008 0.000 0.897 70 D HN 0.921 nan 8.370 nan 0.000 0.529 71 E N -2.597 117.602 120.200 -0.002 0.000 4.625 71 E HA -0.367 3.983 4.350 0.000 0.000 0.165 71 E C 2.009 178.600 176.600 -0.016 0.000 1.173 71 E CA 2.281 58.674 56.400 -0.012 0.000 2.452 71 E CB -1.762 27.929 29.700 -0.015 0.000 1.745 71 E HN 1.588 nan 8.360 nan 0.000 0.486 72 A N 0.944 123.758 122.820 -0.010 0.000 1.873 72 A HA 0.415 4.735 4.320 0.000 0.000 0.215 72 A C 2.560 180.143 177.584 -0.002 0.000 1.186 72 A CA 3.079 55.111 52.037 -0.008 0.000 0.616 72 A CB -1.055 17.943 19.000 -0.004 0.000 0.823 72 A HN 1.558 nan 8.150 nan 0.000 0.442 73 A N -1.283 121.540 122.820 0.005 0.000 2.206 73 A HA 0.074 4.394 4.320 0.000 0.000 0.211 73 A C 2.084 179.676 177.584 0.013 0.000 1.158 73 A CA 1.011 53.056 52.037 0.014 0.000 0.761 73 A CB -0.380 18.633 19.000 0.022 0.000 0.801 73 A HN 0.523 nan 8.150 nan 0.000 0.473 74 R N -0.178 120.326 120.500 0.008 0.000 2.057 74 R HA 0.058 4.398 4.340 0.000 0.000 0.224 74 R C 1.575 177.892 176.300 0.027 0.000 1.136 74 R CA 0.736 56.845 56.100 0.014 0.000 0.968 74 R CB -0.422 29.882 30.300 0.006 0.000 0.863 74 R HN 0.486 nan 8.270 nan 0.000 0.433 78 F N 3.241 123.083 119.950 -0.180 0.000 2.087 78 F HA -0.281 4.246 4.527 0.000 0.000 0.299 78 F C 1.499 177.237 175.800 -0.103 0.000 1.100 78 F CA 2.603 60.524 58.000 -0.132 0.000 1.226 78 F CB -0.002 38.947 39.000 -0.084 0.000 0.983 78 F HN 0.224 nan 8.300 nan 0.000 0.479 79 D N 0.482 121.034 120.400 0.254 0.000 2.092 79 D HA -0.204 4.436 4.640 0.000 0.000 0.193 79 D C 2.404 178.717 176.300 0.022 0.000 0.994 79 D CA 1.682 55.768 54.000 0.143 0.000 0.828 79 D CB -0.625 40.231 40.800 0.094 0.000 0.963 79 D HN 0.301 nan 8.370 nan 0.000 0.450 80 L N 0.203 121.416 121.223 -0.018 0.000 2.013 80 L HA -0.212 4.128 4.340 0.000 0.000 0.212 80 L C 2.545 179.377 176.870 -0.064 0.000 1.073 80 L CA 0.870 55.691 54.840 -0.032 0.000 0.753 80 L CB -0.461 41.580 42.059 -0.029 0.000 0.890 80 L HN 0.133 nan 8.230 nan 0.000 0.432 81 L N -1.116 120.006 121.223 -0.167 0.000 2.017 81 L HA -0.214 4.126 4.340 0.000 0.000 0.208 81 L C 2.599 179.382 176.870 -0.145 0.000 1.073 81 L CA 1.030 55.763 54.840 -0.178 0.000 0.745 81 L CB -0.626 41.246 42.059 -0.312 0.000 0.894 81 L HN 0.068 nan 8.230 nan 0.000 0.432 82 V N 0.125 119.931 119.914 -0.180 0.000 2.324 82 V HA -0.320 3.800 4.120 0.000 0.000 0.250 82 V C 2.744 178.815 176.094 -0.039 0.000 1.060 82 V CA 2.074 64.306 62.300 -0.114 0.000 1.042 82 V CB -0.594 31.199 31.823 -0.050 0.000 0.650 82 V HN 0.441 nan 8.190 nan 0.000 0.450 83 R N 0.366 120.856 120.500 -0.017 0.000 2.075 83 R HA -0.080 4.260 4.340 0.000 0.000 0.232 83 R C 1.954 178.265 176.300 0.017 0.000 1.126 83 R CA 1.813 57.917 56.100 0.007 0.000 0.963 83 R CB -0.714 29.595 30.300 0.016 0.000 0.858 83 R HN 0.525 nan 8.270 nan 0.000 0.435 84 I N 0.131 120.713 120.570 0.020 0.000 2.179 84 I HA -0.272 3.898 4.170 0.000 0.000 0.242 84 I C 2.089 178.237 176.117 0.052 0.000 1.088 84 I CA 1.222 62.555 61.300 0.055 0.000 1.357 84 I CB -0.267 37.777 38.000 0.073 0.000 1.051 84 I HN 0.135 nan 8.210 nan 0.000 0.409 85 L N 0.202 121.437 121.223 0.019 0.000 2.017 85 L HA -0.220 4.120 4.340 0.000 0.000 0.208 85 L C 2.528 179.406 176.870 0.014 0.000 1.073 85 L CA 1.529 56.376 54.840 0.013 0.000 0.745 85 L CB -0.691 41.355 42.059 -0.023 0.000 0.894 85 L HN 0.264 nan 8.230 nan 0.000 0.432 86 E N 0.047 120.251 120.200 0.008 0.000 2.118 86 E HA -0.213 4.137 4.350 0.000 0.000 0.195 86 E C 1.942 178.555 176.600 0.021 0.000 0.992 86 E CA 1.130 57.538 56.400 0.013 0.000 0.804 86 E CB -0.095 29.612 29.700 0.012 0.000 0.741 86 E HN 0.458 nan 8.360 nan 0.000 0.458 87 N N 0.976 119.693 118.700 0.028 0.000 2.142 87 N HA -0.134 4.606 4.740 0.000 0.000 0.186 87 N C 1.340 176.870 175.510 0.035 0.000 1.023 87 N CA 1.062 54.132 53.050 0.033 0.000 0.852 87 N CB -0.277 38.234 38.487 0.040 0.000 0.998 87 N HN 0.122 nan 8.380 nan 0.000 0.424 88 D N 0.601 121.024 120.400 0.039 0.000 2.097 88 D HA -0.023 4.617 4.640 0.000 0.000 0.195 88 D C 1.812 178.122 176.300 0.018 0.000 0.989 88 D CA 1.210 55.227 54.000 0.027 0.000 0.827 88 D CB -0.317 40.508 40.800 0.042 0.000 0.966 88 D HN 0.226 nan 8.370 nan 0.000 0.456 89 A N 0.683 123.514 122.820 0.019 0.000 1.902 89 A HA -0.038 4.282 4.320 0.000 0.000 0.217 89 A C 2.262 179.858 177.584 0.021 0.000 1.181 89 A CA 2.187 54.233 52.037 0.015 0.000 0.623 89 A CB -0.731 18.276 19.000 0.012 0.000 0.818 89 A HN 0.236 nan 8.150 nan 0.000 0.443 90 A N -0.647 122.189 122.820 0.027 0.000 1.930 90 A HA 0.055 4.375 4.320 0.000 0.000 0.217 90 A C 2.218 179.832 177.584 0.051 0.000 1.175 90 A CA 1.609 53.666 52.037 0.034 0.000 0.627 90 A CB -0.850 18.169 19.000 0.032 0.000 0.815 90 A HN 0.348 nan 8.150 nan 0.000 0.443 91 V N -0.047 119.899 119.914 0.054 0.000 2.287 91 V HA -0.282 3.838 4.120 0.000 0.000 0.248 91 V C 2.651 178.792 176.094 0.079 0.000 1.053 91 V CA 2.427 64.778 62.300 0.086 0.000 1.027 91 V CB -0.759 31.106 31.823 0.071 0.000 0.646 91 V HN 0.663 nan 8.190 nan 0.000 0.447 92 R N -0.060 120.460 120.500 0.033 0.000 2.091 92 R HA -0.187 4.153 4.340 0.000 0.000 0.238 92 R C 1.872 178.176 176.300 0.007 0.000 1.136 92 R CA 1.951 58.053 56.100 0.004 0.000 0.959 92 R CB -0.288 30.009 30.300 -0.006 0.000 0.856 92 R HN 0.480 nan 8.270 nan 0.000 0.437 93 D N -0.223 120.191 120.400 0.024 0.000 2.347 93 D HA -0.042 4.598 4.640 0.000 0.000 0.215 93 D C 1.514 177.841 176.300 0.045 0.000 0.976 93 D CA 0.641 54.656 54.000 0.024 0.000 0.884 93 D CB 0.242 41.057 40.800 0.024 0.000 0.915 93 D HN 0.300 nan 8.370 nan 0.000 0.526 94 L N -0.283 120.990 121.223 0.082 0.000 2.253 94 L HA 0.130 4.470 4.340 0.000 0.000 0.205 94 L C 2.275 179.242 176.870 0.162 0.000 1.078 94 L CA 0.635 55.562 54.840 0.144 0.000 0.805 94 L CB -0.060 42.120 42.059 0.202 0.000 0.963 94 L HN -0.061 nan 8.230 nan 0.000 0.459 95 A N -0.145 122.713 122.820 0.063 0.000 1.878 95 A HA 0.014 4.334 4.320 0.000 0.000 0.213 95 A C 2.136 179.569 177.584 -0.251 0.000 1.192 95 A CA 0.683 52.566 52.037 -0.258 0.000 0.619 95 A CB -0.443 18.313 19.000 -0.407 0.000 0.837 95 A HN 0.259 nan 8.150 nan 0.000 0.446 96 L N -0.442 120.698 121.223 -0.139 0.000 2.141 96 L HA -0.068 4.273 4.340 0.000 0.000 0.209 96 L C -0.690 176.126 176.870 -0.090 0.000 1.094 96 L CA 1.020 55.785 54.840 -0.125 0.000 0.763 96 L CB -1.304 40.706 42.059 -0.082 0.000 0.908 96 L HN 0.259 nan 8.230 nan 0.000 0.437 97 P HA -0.145 nan 4.420 nan 0.000 0.219 97 P C 1.466 178.743 177.300 -0.039 0.000 1.150 97 P CA 1.095 64.176 63.100 -0.033 0.000 0.814 97 P CB 0.074 31.771 31.700 -0.006 0.000 0.787 98 Q N -1.057 118.713 119.800 -0.049 0.000 2.119 98 Q HA -0.133 4.207 4.340 0.000 0.000 0.201 98 Q C 1.984 177.924 176.000 -0.101 0.000 0.972 98 Q CA 0.897 56.669 55.803 -0.051 0.000 0.847 98 Q CB -0.771 27.954 28.738 -0.022 0.000 0.903 98 Q HN 0.159 nan 8.270 nan 0.000 0.433 99 L N 0.982 122.106 121.223 -0.166 0.000 1.994 99 L HA -0.112 4.229 4.340 0.000 0.000 0.208 99 L C 2.214 179.024 176.870 -0.099 0.000 1.071 99 L CA 2.203 56.944 54.840 -0.164 0.000 0.745 99 L CB -1.286 40.651 42.059 -0.203 0.000 0.892 99 L HN 0.141 nan 8.230 nan 0.000 0.431 100 A N -0.089 122.682 122.820 -0.082 0.000 1.869 100 A HA -0.346 3.974 4.320 0.000 0.000 0.218 100 A C 2.445 180.005 177.584 -0.041 0.000 1.203 100 A CA 2.502 54.506 52.037 -0.054 0.000 0.638 100 A CB -0.794 18.180 19.000 -0.044 0.000 0.831 100 A HN 0.523 nan 8.150 nan 0.000 0.450 101 R N 0.197 120.676 120.500 -0.036 0.000 2.094 101 R HA -0.122 4.218 4.340 0.000 0.000 0.239 101 R C 1.874 178.160 176.300 -0.023 0.000 1.137 101 R CA 2.356 58.442 56.100 -0.023 0.000 0.943 101 R CB -1.056 29.235 30.300 -0.015 0.000 0.850 101 R HN 0.520 nan 8.270 nan 0.000 0.433 102 L N -0.067 121.137 121.223 -0.031 0.000 2.156 102 L HA -0.039 4.301 4.340 0.000 0.000 0.208 102 L C 2.374 179.226 176.870 -0.030 0.000 1.095 102 L CA 1.315 56.139 54.840 -0.027 0.000 0.770 102 L CB -0.406 41.633 42.059 -0.033 0.000 0.914 102 L HN 0.193 nan 8.230 nan 0.000 0.439 103 S N -0.494 115.183 115.700 -0.039 0.000 2.356 103 S HA -0.265 4.205 4.470 0.000 0.000 0.223 103 S C 1.848 176.433 174.600 -0.025 0.000 1.032 103 S CA 1.599 59.778 58.200 -0.035 0.000 1.005 103 S CB -0.434 62.740 63.200 -0.042 0.000 0.867 103 S HN 0.538 nan 8.310 nan 0.000 0.449 104 D N 1.261 121.647 120.400 -0.023 0.000 2.203 104 D HA -0.113 4.527 4.640 0.000 0.000 0.199 104 D C 1.929 178.221 176.300 -0.013 0.000 0.997 104 D CA 1.316 55.305 54.000 -0.017 0.000 0.863 104 D CB -0.366 40.425 40.800 -0.015 0.000 0.928 104 D HN 0.393 nan 8.370 nan 0.000 0.458 105 L N -0.932 120.284 121.223 -0.013 0.000 2.023 105 L HA 0.083 4.423 4.340 0.000 0.000 0.205 105 L C 1.536 178.401 176.870 -0.009 0.000 1.073 105 L CA 0.443 55.277 54.840 -0.009 0.000 0.745 105 L CB -0.821 41.234 42.059 -0.007 0.000 0.900 105 L HN 0.220 nan 8.230 nan 0.000 0.435 106 L N 0.000 121.216 121.223 -0.011 0.000 2.949 106 L HA 0.000 4.340 4.340 0.000 0.000 0.249 106 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 106 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502