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 3ld2_1_A DATA FIRST_RESID 0 DATA SEQUENCE SXKISPXLLS DIEQVVELEN KTWSEQNTPV PLPVASKDQI IQKFESNTHF DATA SEQUENCE LVAKIKDKIV GVLDYSSLYP FPSGQHIVTF GIAVAEKERR KGIGRALVQI DATA SEQUENCE FLNEVKSDYQ KVLIHVLSSN QEAVLFYKKL GFDLEARLTK QFFLKGQYVD DATA SEQUENCE DLIYSYDLE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.602 174.600 0.003 0.000 1.055 0 S CA 0.000 58.201 58.200 0.002 0.000 1.107 0 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 I N 1.935 122.527 120.570 0.036 0.000 2.412 3 I HA 0.422 4.592 4.170 -0.000 0.000 0.296 3 I C -0.087 176.063 176.117 0.054 0.000 0.987 3 I CA -0.060 61.269 61.300 0.049 0.000 1.180 3 I CB 1.901 39.936 38.000 0.059 0.000 1.340 3 I HN 0.752 nan 8.210 nan 0.000 0.455 4 S N 5.305 121.045 115.700 0.066 0.000 2.588 4 S HA 0.681 5.151 4.470 -0.000 0.000 0.269 4 S C -2.975 171.680 174.600 0.092 0.000 1.157 4 S CA -1.331 56.909 58.200 0.067 0.000 0.824 4 S CB 1.769 64.997 63.200 0.047 0.000 1.126 4 S HN 0.181 nan 8.310 nan 0.000 0.464 8 L N 1.189 122.273 121.223 -0.232 0.000 2.079 8 L HA -0.154 4.185 4.340 -0.000 0.000 0.210 8 L C 2.392 179.152 176.870 -0.183 0.000 1.081 8 L CA 2.507 57.197 54.840 -0.251 0.000 0.752 8 L CB -0.142 41.869 42.059 -0.080 0.000 0.896 8 L HN 0.859 nan 8.230 nan 0.000 0.433 9 S N -2.502 113.126 115.700 -0.120 0.000 2.522 9 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 9 S C 1.441 175.980 174.600 -0.100 0.000 0.986 9 S CA 0.708 58.854 58.200 -0.090 0.000 0.929 9 S CB -0.400 62.768 63.200 -0.055 0.000 0.769 9 S HN 0.401 nan 8.310 nan 0.000 0.529 10 D N 1.414 121.733 120.400 -0.134 0.000 2.355 10 D HA 0.239 4.879 4.640 -0.000 0.000 0.218 10 D C 1.540 177.752 176.300 -0.146 0.000 1.004 10 D CA 0.205 54.130 54.000 -0.125 0.000 0.880 10 D CB -0.161 40.562 40.800 -0.128 0.000 0.911 10 D HN 0.456 nan 8.370 nan 0.000 0.528 11 I N 0.564 121.021 120.570 -0.188 0.000 2.361 11 I HA -0.234 3.935 4.170 -0.000 0.000 0.251 11 I C 2.238 178.285 176.117 -0.117 0.000 1.133 11 I CA 0.858 62.039 61.300 -0.198 0.000 1.413 11 I CB 0.074 37.932 38.000 -0.238 0.000 1.073 11 I HN -0.127 nan 8.210 nan 0.000 0.424 12 E N 0.875 121.021 120.200 -0.089 0.000 2.058 12 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 12 E C 2.193 178.763 176.600 -0.050 0.000 0.997 12 E CA 1.554 57.918 56.400 -0.059 0.000 0.801 12 E CB -0.059 29.611 29.700 -0.050 0.000 0.746 12 E HN 0.427 nan 8.360 nan 0.000 0.450 13 Q N -0.661 119.106 119.800 -0.056 0.000 2.046 13 Q HA -0.119 4.220 4.340 -0.000 0.000 0.200 13 Q C 2.265 178.241 176.000 -0.041 0.000 0.975 13 Q CA 1.480 57.255 55.803 -0.046 0.000 0.836 13 Q CB -0.009 28.701 28.738 -0.047 0.000 0.896 13 Q HN 0.182 nan 8.270 nan 0.000 0.428 14 V N 0.257 120.143 119.914 -0.046 0.000 2.287 14 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 14 V C 2.282 178.381 176.094 0.008 0.000 1.053 14 V CA 1.585 63.874 62.300 -0.018 0.000 1.027 14 V CB -0.596 31.206 31.823 -0.036 0.000 0.646 14 V HN 0.205 nan 8.190 nan 0.000 0.447 15 V N -0.349 119.562 119.914 -0.005 0.000 2.250 15 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 15 V C 2.644 178.746 176.094 0.014 0.000 1.060 15 V CA 2.242 64.553 62.300 0.018 0.000 1.030 15 V CB -0.675 31.147 31.823 -0.001 0.000 0.643 15 V HN 0.551 nan 8.190 nan 0.000 0.445 16 E N -0.330 119.863 120.200 -0.011 0.000 2.058 16 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 16 E C 2.125 178.701 176.600 -0.039 0.000 0.997 16 E CA 1.538 57.925 56.400 -0.022 0.000 0.801 16 E CB -0.501 29.181 29.700 -0.030 0.000 0.746 16 E HN 0.482 nan 8.360 nan 0.000 0.450 17 L N 1.571 122.765 121.223 -0.049 0.000 2.046 17 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 17 L C 1.949 178.735 176.870 -0.140 0.000 1.077 17 L CA 1.891 56.678 54.840 -0.088 0.000 0.747 17 L CB -0.472 41.539 42.059 -0.078 0.000 0.896 17 L HN 0.033 nan 8.230 nan 0.000 0.432 18 E N -0.662 119.494 120.200 -0.074 0.000 2.106 18 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 18 E C 1.641 178.179 176.600 -0.104 0.000 0.984 18 E CA 0.961 57.296 56.400 -0.107 0.000 0.806 18 E CB -0.025 29.841 29.700 0.277 0.000 0.750 18 E HN 0.529 nan 8.360 nan 0.000 0.458 19 N N 0.569 119.285 118.700 0.026 0.000 2.494 19 N HA -0.062 4.678 4.740 -0.000 0.000 0.182 19 N C 0.995 176.492 175.510 -0.021 0.000 1.076 19 N CA 0.741 53.828 53.050 0.062 0.000 0.908 19 N CB 0.165 38.687 38.487 0.057 0.000 0.967 19 N HN 0.101 nan 8.380 nan 0.000 0.449 20 K N -0.794 119.551 120.400 -0.092 0.000 2.361 20 K HA 0.143 4.463 4.320 -0.000 0.000 0.196 20 K C 1.309 177.804 176.600 -0.176 0.000 1.039 20 K CA 0.667 56.889 56.287 -0.108 0.000 1.001 20 K CB 0.428 32.865 32.500 -0.105 0.000 0.795 20 K HN 0.045 nan 8.250 nan 0.000 0.495 21 T N -0.306 114.057 114.554 -0.318 0.000 3.031 21 T HA 0.016 4.366 4.350 -0.000 0.000 0.254 21 T C 0.064 174.486 174.700 -0.465 0.000 1.060 21 T CA 0.267 62.063 62.100 -0.507 0.000 1.135 21 T CB 0.020 68.377 68.868 -0.851 0.000 0.896 21 T HN 0.180 nan 8.240 nan 0.000 0.472 22 W N 3.297 124.565 121.300 -0.055 0.000 2.322 22 W HA 0.512 5.172 4.660 -0.000 0.000 0.307 22 W C 0.376 176.858 176.519 -0.062 0.000 1.220 22 W CA -0.871 56.437 57.345 -0.061 0.000 1.210 22 W CB 0.560 29.984 29.460 -0.059 0.000 1.223 22 W HN 0.055 nan 8.180 nan 0.000 0.511 23 S N 0.241 116.051 115.700 0.183 0.000 2.661 23 S HA 0.321 4.791 4.470 -0.000 0.000 0.285 23 S C 0.342 174.970 174.600 0.046 0.000 1.138 23 S CA -1.066 57.177 58.200 0.071 0.000 0.855 23 S CB 1.828 65.038 63.200 0.017 0.000 1.136 23 S HN 0.614 nan 8.310 nan 0.000 0.484 24 E N -0.043 120.156 120.200 -0.002 0.000 2.463 24 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 24 E C 1.358 177.936 176.600 -0.037 0.000 1.045 24 E CA 0.709 57.086 56.400 -0.038 0.000 0.872 24 E CB -0.111 29.554 29.700 -0.058 0.000 0.797 24 E HN 0.617 nan 8.360 nan 0.000 0.538 25 Q N 1.080 120.872 119.800 -0.014 0.000 2.331 25 Q HA -0.096 4.244 4.340 -0.000 0.000 0.203 25 Q C 1.099 177.108 176.000 0.014 0.000 0.944 25 Q CA 1.402 57.200 55.803 -0.009 0.000 0.892 25 Q CB 0.300 29.031 28.738 -0.012 0.000 0.983 25 Q HN 0.272 nan 8.270 nan 0.000 0.482 26 N N -2.677 116.050 118.700 0.046 0.000 2.145 26 N HA 0.103 4.842 4.740 -0.000 0.000 0.219 26 N C -0.607 174.940 175.510 0.063 0.000 1.266 26 N CA 0.153 53.257 53.050 0.090 0.000 0.902 26 N CB 0.935 39.521 38.487 0.164 0.000 1.078 26 N HN -0.004 nan 8.380 nan 0.000 0.513 27 T N -0.271 114.271 114.554 -0.020 0.000 2.923 27 T HA 0.491 4.841 4.350 -0.000 0.000 0.311 27 T C -2.706 171.848 174.700 -0.244 0.000 1.183 27 T CA -1.568 60.429 62.100 -0.172 0.000 1.020 27 T CB 1.953 70.676 68.868 -0.243 0.000 1.165 27 T HN -0.178 nan 8.240 nan 0.000 0.482 28 P HA 0.251 nan 4.420 nan 0.000 0.264 28 P C 0.145 177.261 177.300 -0.307 0.000 1.259 28 P CA -0.023 62.788 63.100 -0.480 0.000 0.841 28 P CB 0.039 31.053 31.700 -1.142 0.000 1.232 29 V N 1.788 121.536 119.914 -0.276 0.000 2.843 29 V HA 0.149 4.269 4.120 -0.000 0.000 0.305 29 V C -1.976 174.038 176.094 -0.134 0.000 1.065 29 V CA -1.472 60.712 62.300 -0.193 0.000 1.116 29 V CB -0.674 31.016 31.823 -0.221 0.000 0.968 29 V HN 0.009 nan 8.190 nan 0.000 0.487 30 P HA 0.316 nan 4.420 nan 0.000 0.271 30 P C -0.734 176.534 177.300 -0.054 0.000 1.218 30 P CA -0.212 62.852 63.100 -0.060 0.000 0.780 30 P CB 0.412 32.088 31.700 -0.040 0.000 0.901 31 L N 3.676 124.881 121.223 -0.030 0.000 2.334 31 L HA 0.506 4.846 4.340 -0.000 0.000 0.275 31 L C -1.714 175.155 176.870 -0.002 0.000 1.036 31 L CA -1.904 52.932 54.840 -0.006 0.000 0.807 31 L CB 0.289 42.356 42.059 0.013 0.000 1.231 31 L HN 0.322 nan 8.230 nan 0.000 0.438 32 P HA 0.123 nan 4.420 nan 0.000 0.278 32 P C 0.392 177.696 177.300 0.008 0.000 1.238 32 P CA -0.622 62.496 63.100 0.030 0.000 0.794 32 P CB 1.360 33.081 31.700 0.034 0.000 0.955 33 V N -1.166 118.756 119.914 0.012 0.000 3.174 33 V HA 0.391 4.511 4.120 -0.000 0.000 0.254 33 V C 0.647 176.729 176.094 -0.020 0.000 1.120 33 V CA 0.912 63.171 62.300 -0.067 0.000 1.114 33 V CB -0.784 30.890 31.823 -0.248 0.000 0.756 33 V HN 0.591 nan 8.190 nan 0.000 0.467 34 A N 0.904 123.760 122.820 0.060 0.000 2.325 34 A HA 0.884 5.204 4.320 -0.000 0.000 0.333 34 A C 0.024 177.635 177.584 0.046 0.000 1.155 34 A CA 0.231 52.312 52.037 0.073 0.000 0.814 34 A CB 1.325 20.413 19.000 0.147 0.000 1.206 34 A HN 1.230 nan 8.150 nan 0.000 0.482 35 S N 0.620 116.340 115.700 0.033 0.000 2.596 35 S HA 0.416 4.886 4.470 -0.000 0.000 0.270 35 S C 0.529 175.133 174.600 0.008 0.000 1.155 35 S CA -0.337 57.873 58.200 0.017 0.000 0.827 35 S CB 1.450 64.656 63.200 0.010 0.000 1.130 35 S HN 0.784 nan 8.310 nan 0.000 0.467 36 K N 0.647 121.044 120.400 -0.005 0.000 2.044 36 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 36 K C 0.923 177.514 176.600 -0.014 0.000 1.049 36 K CA 2.430 58.704 56.287 -0.021 0.000 0.927 36 K CB -0.538 31.948 32.500 -0.023 0.000 0.713 36 K HN 0.718 nan 8.250 nan 0.000 0.443 37 D N -0.163 120.236 120.400 -0.001 0.000 2.183 37 D HA -0.143 4.497 4.640 -0.000 0.000 0.203 37 D C 1.969 178.281 176.300 0.020 0.000 0.969 37 D CA 0.607 54.612 54.000 0.008 0.000 0.842 37 D CB 0.117 40.922 40.800 0.008 0.000 0.957 37 D HN 0.256 nan 8.370 nan 0.000 0.484 38 Q N 0.599 120.411 119.800 0.020 0.000 2.124 38 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 38 Q C 1.889 177.925 176.000 0.060 0.000 0.977 38 Q CA 1.016 56.838 55.803 0.032 0.000 0.850 38 Q CB 0.010 28.761 28.738 0.022 0.000 0.901 38 Q HN 0.305 nan 8.270 nan 0.000 0.429 39 I N 0.803 121.400 120.570 0.046 0.000 2.353 39 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 39 I C 2.416 178.554 176.117 0.034 0.000 1.119 39 I CA 0.767 62.096 61.300 0.048 0.000 1.417 39 I CB -0.715 37.252 38.000 -0.055 0.000 1.078 39 I HN 0.222 nan 8.210 nan 0.000 0.421 40 I N 0.380 120.965 120.570 0.024 0.000 2.252 40 I HA -0.309 3.860 4.170 -0.000 0.000 0.245 40 I C 2.647 178.844 176.117 0.133 0.000 1.102 40 I CA 1.049 62.397 61.300 0.079 0.000 1.385 40 I CB -0.341 37.688 38.000 0.048 0.000 1.064 40 I HN 0.185 nan 8.210 nan 0.000 0.414 41 Q N 1.340 121.194 119.800 0.091 0.000 2.096 41 Q HA -0.265 4.074 4.340 -0.000 0.000 0.208 41 Q C 2.096 178.158 176.000 0.104 0.000 0.993 41 Q CA 2.018 57.868 55.803 0.078 0.000 0.862 41 Q CB -0.027 28.743 28.738 0.053 0.000 0.915 41 Q HN 0.349 nan 8.270 nan 0.000 0.416 42 K N -1.097 119.399 120.400 0.160 0.000 2.025 42 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 42 K C 1.881 178.661 176.600 0.300 0.000 1.049 42 K CA 1.176 57.590 56.287 0.211 0.000 0.933 42 K CB -0.334 32.357 32.500 0.319 0.000 0.714 42 K HN 0.150 nan 8.250 nan 0.000 0.438 43 F N 2.727 122.783 119.950 0.176 0.000 2.126 43 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 43 F C 1.528 177.373 175.800 0.075 0.000 1.096 43 F CA 1.585 59.668 58.000 0.138 0.000 1.255 43 F CB -0.052 38.917 39.000 -0.051 0.000 0.997 43 F HN 0.053 nan 8.300 nan 0.000 0.479 44 E N -0.973 119.257 120.200 0.050 0.000 2.511 44 E HA -0.034 4.315 4.350 -0.000 0.000 0.196 44 E C 0.970 177.544 176.600 -0.043 0.000 1.066 44 E CA 0.778 57.150 56.400 -0.048 0.000 0.871 44 E CB -0.219 29.489 29.700 0.014 0.000 0.863 44 E HN 0.372 nan 8.360 nan 0.000 0.520 45 S N -0.033 115.654 115.700 -0.022 0.000 2.843 45 S HA 0.223 4.693 4.470 -0.000 0.000 0.249 45 S C 0.316 174.876 174.600 -0.068 0.000 1.047 45 S CA -0.630 57.552 58.200 -0.030 0.000 1.042 45 S CB 0.226 63.421 63.200 -0.007 0.000 0.936 45 S HN 0.109 nan 8.310 nan 0.000 0.531 46 N N 0.012 118.643 118.700 -0.114 0.000 2.997 46 N HA -0.123 4.617 4.740 -0.000 0.000 0.214 46 N C -0.689 174.503 175.510 -0.530 0.000 0.904 46 N CA 1.159 54.083 53.050 -0.211 0.000 1.021 46 N CB -1.906 36.522 38.487 -0.099 0.000 1.040 46 N HN 0.548 nan 8.380 nan 0.000 0.573 47 T N 2.852 117.205 114.554 -0.335 0.000 2.888 47 T HA 0.136 4.486 4.350 -0.000 0.000 0.301 47 T C 0.273 174.693 174.700 -0.467 0.000 1.001 47 T CA 0.239 62.063 62.100 -0.459 0.000 1.147 47 T CB 0.686 69.399 68.868 -0.258 0.000 0.931 47 T HN 0.100 nan 8.240 nan 0.000 0.541 48 H N 1.979 120.797 119.070 -0.421 0.000 2.502 48 H HA 0.462 5.018 4.556 -0.000 0.000 0.338 48 H C -0.717 174.387 175.328 -0.373 0.000 1.155 48 H CA -1.001 54.875 56.048 -0.287 0.000 1.237 48 H CB 0.887 30.321 29.762 -0.547 0.000 1.534 48 H HN 0.527 nan 8.280 nan 0.000 0.523 49 F N 1.543 121.570 119.950 0.128 0.000 2.507 49 F HA 0.334 4.861 4.527 -0.000 0.000 0.328 49 F C -0.063 175.831 175.800 0.155 0.000 1.136 49 F CA -0.761 57.312 58.000 0.121 0.000 0.930 49 F CB 1.547 40.589 39.000 0.069 0.000 1.166 49 F HN 0.091 nan 8.300 nan 0.000 0.436 50 L N 4.125 125.540 121.223 0.321 0.000 2.307 50 L HA 0.718 5.058 4.340 -0.000 0.000 0.282 50 L C -0.544 176.442 176.870 0.193 0.000 1.051 50 L CA -0.991 53.998 54.840 0.248 0.000 0.804 50 L CB 1.719 43.922 42.059 0.240 0.000 1.197 50 L HN 0.358 nan 8.230 nan 0.000 0.431 51 V N 1.855 121.853 119.914 0.139 0.000 2.823 51 V HA 0.759 4.879 4.120 -0.000 0.000 0.312 51 V C -0.323 175.809 176.094 0.064 0.000 1.072 51 V CA -0.509 61.847 62.300 0.094 0.000 0.937 51 V CB 2.130 33.992 31.823 0.066 0.000 1.013 51 V HN 0.863 nan 8.190 nan 0.000 0.430 52 A N 4.874 127.720 122.820 0.043 0.000 2.330 52 A HA 0.863 5.183 4.320 -0.000 0.000 0.327 52 A C -0.599 176.991 177.584 0.011 0.000 1.155 52 A CA -0.665 51.388 52.037 0.028 0.000 0.803 52 A CB 1.027 20.041 19.000 0.024 0.000 1.208 52 A HN 0.770 nan 8.150 nan 0.000 0.477 53 K N 1.462 121.867 120.400 0.009 0.000 2.375 53 K HA 0.691 5.011 4.320 -0.000 0.000 0.249 53 K C -1.488 175.111 176.600 -0.002 0.000 0.942 53 K CA -0.447 55.840 56.287 -0.000 0.000 0.806 53 K CB 2.501 35.001 32.500 -0.000 0.000 1.227 53 K HN 0.615 nan 8.250 nan 0.000 0.430 54 I N 3.244 123.809 120.570 -0.008 0.000 2.493 54 I HA 0.100 4.270 4.170 -0.000 0.000 0.279 54 I C -0.295 175.815 176.117 -0.010 0.000 1.045 54 I CA -0.516 60.779 61.300 -0.008 0.000 1.106 54 I CB 1.303 39.296 38.000 -0.012 0.000 1.216 54 I HN 0.718 nan 8.210 nan 0.000 0.459 55 K N 5.326 125.722 120.400 -0.007 0.000 3.181 55 K HA -0.239 4.081 4.320 -0.000 0.000 0.269 55 K C 0.155 176.749 176.600 -0.009 0.000 1.097 55 K CA 1.102 57.384 56.287 -0.008 0.000 0.783 55 K CB -1.509 30.985 32.500 -0.010 0.000 1.267 55 K HN 0.822 nan 8.250 nan 0.000 0.484 56 D N -0.235 120.160 120.400 -0.008 0.000 2.931 56 D HA -0.209 4.431 4.640 -0.000 0.000 0.228 56 D C -0.294 175.997 176.300 -0.015 0.000 1.180 56 D CA 2.182 56.176 54.000 -0.010 0.000 0.784 56 D CB -0.052 40.743 40.800 -0.009 0.000 1.093 56 D HN 0.711 nan 8.370 nan 0.000 0.421 57 K N 0.862 121.253 120.400 -0.016 0.000 2.211 57 K HA 0.339 4.659 4.320 -0.000 0.000 0.275 57 K C 0.212 176.800 176.600 -0.021 0.000 1.024 57 K CA -0.711 55.564 56.287 -0.020 0.000 0.887 57 K CB 0.701 33.188 32.500 -0.022 0.000 1.084 57 K HN -0.010 nan 8.250 nan 0.000 0.463 58 I N 6.540 127.095 120.570 -0.024 0.000 2.533 58 I HA -0.008 4.162 4.170 -0.000 0.000 0.284 58 I C 0.919 177.018 176.117 -0.030 0.000 1.109 58 I CA 0.027 61.313 61.300 -0.023 0.000 1.412 58 I CB 0.797 38.782 38.000 -0.026 0.000 1.396 58 I HN 0.685 nan 8.210 nan 0.000 0.543 59 V N 2.524 122.422 119.914 -0.028 0.000 3.398 59 V HA 0.603 4.723 4.120 -0.000 0.000 0.298 59 V C 0.444 176.508 176.094 -0.050 0.000 1.496 59 V CA 0.109 62.384 62.300 -0.042 0.000 1.044 59 V CB 0.456 32.257 31.823 -0.038 0.000 0.880 59 V HN 0.806 nan 8.190 nan 0.000 0.443 60 G N -0.729 108.053 108.800 -0.030 0.000 2.703 60 G HA2 0.601 4.561 3.960 -0.000 0.000 0.294 60 G HA3 0.601 4.561 3.960 -0.000 0.000 0.294 60 G C -2.088 172.821 174.900 0.015 0.000 1.451 60 G CA -0.158 44.926 45.100 -0.027 0.000 0.869 60 G HN 0.800 nan 8.290 nan 0.000 0.516 61 V N 1.573 121.507 119.914 0.033 0.000 2.851 61 V HA 0.845 4.965 4.120 -0.000 0.000 0.307 61 V C -1.601 174.569 176.094 0.128 0.000 1.129 61 V CA -0.836 61.526 62.300 0.102 0.000 0.932 61 V CB 1.833 33.737 31.823 0.135 0.000 1.024 61 V HN 0.995 nan 8.190 nan 0.000 0.426 62 L N 6.564 127.880 121.223 0.154 0.000 2.406 62 L HA 0.698 5.038 4.340 -0.000 0.000 0.272 62 L C -1.327 175.606 176.870 0.105 0.000 0.980 62 L CA -0.302 54.622 54.840 0.140 0.000 0.831 62 L CB 1.636 43.756 42.059 0.102 0.000 1.253 62 L HN 0.871 nan 8.230 nan 0.000 0.406 63 D N 3.475 123.866 120.400 -0.017 0.000 2.248 63 D HA 0.388 5.028 4.640 -0.000 0.000 0.246 63 D C -1.300 174.944 176.300 -0.093 0.000 1.027 63 D CA -0.246 53.552 54.000 -0.337 0.000 0.853 63 D CB 2.065 42.377 40.800 -0.813 0.000 1.243 63 D HN 0.442 nan 8.370 nan 0.000 0.462 64 Y N -1.195 119.000 120.300 -0.175 0.000 2.588 64 Y HA 0.667 5.217 4.550 -0.000 0.000 0.343 64 Y C -0.944 174.927 175.900 -0.049 0.000 1.065 64 Y CA -0.985 57.094 58.100 -0.035 0.000 1.038 64 Y CB 1.765 40.315 38.460 0.149 0.000 1.297 64 Y HN 0.655 nan 8.280 nan 0.000 0.467 65 S N 0.141 115.926 115.700 0.140 0.000 2.595 65 S HA 0.460 4.930 4.470 -0.000 0.000 0.270 65 S C -1.335 173.292 174.600 0.045 0.000 1.145 65 S CA -1.016 57.194 58.200 0.018 0.000 0.825 65 S CB 0.945 64.074 63.200 -0.120 0.000 1.107 65 S HN 0.876 nan 8.310 nan 0.000 0.461 66 S N 1.102 116.862 115.700 0.100 0.000 2.563 66 S HA 0.095 4.565 4.470 -0.000 0.000 0.294 66 S C 1.200 175.761 174.600 -0.065 0.000 1.279 66 S CA -0.373 57.887 58.200 0.099 0.000 1.069 66 S CB 0.321 63.633 63.200 0.187 0.000 0.828 66 S HN 0.746 nan 8.310 nan 0.000 0.497 67 L N 5.047 126.178 121.223 -0.152 0.000 2.093 67 L HA 0.145 4.485 4.340 -0.000 0.000 0.208 67 L C -0.398 176.131 176.870 -0.569 0.000 1.085 67 L CA 1.742 56.348 54.840 -0.389 0.000 0.755 67 L CB -0.212 41.536 42.059 -0.518 0.000 0.904 67 L HN 0.668 nan 8.230 nan 0.000 0.435 68 Y N -1.569 118.603 120.300 -0.214 0.000 2.499 68 Y HA 0.438 4.988 4.550 -0.000 0.000 0.347 68 Y C -1.644 174.011 175.900 -0.409 0.000 0.987 68 Y CA -2.091 55.731 58.100 -0.462 0.000 1.044 68 Y CB 0.565 38.431 38.460 -0.990 0.000 1.245 68 Y HN -0.176 nan 8.280 nan 0.000 0.461 69 P HA 0.038 nan 4.420 nan 0.000 0.251 69 P C -0.636 176.677 177.300 0.021 0.000 1.223 69 P CA 0.419 63.498 63.100 -0.034 0.000 0.796 69 P CB 0.080 31.816 31.700 0.059 0.000 1.068 70 F N -2.825 117.211 119.950 0.143 0.000 2.399 70 F HA 0.606 5.133 4.527 -0.000 0.000 0.328 70 F C -1.658 174.202 175.800 0.101 0.000 1.084 70 F CA -3.354 54.702 58.000 0.093 0.000 1.053 70 F CB -0.795 38.239 39.000 0.056 0.000 1.209 70 F HN -0.376 nan 8.300 nan 0.000 0.502 71 P HA -0.172 nan 4.420 nan 0.000 0.216 71 P C 1.742 179.183 177.300 0.235 0.000 1.150 71 P CA 2.347 65.566 63.100 0.199 0.000 0.837 71 P CB -0.096 31.692 31.700 0.147 0.000 0.786 72 S N -1.206 114.692 115.700 0.330 0.000 2.442 72 S HA -0.058 4.412 4.470 -0.000 0.000 0.236 72 S C 1.906 176.691 174.600 0.309 0.000 1.007 72 S CA 1.391 59.752 58.200 0.269 0.000 0.965 72 S CB -1.433 61.898 63.200 0.218 0.000 0.773 72 S HN 0.240 nan 8.310 nan 0.000 0.504 73 G N 1.022 109.981 108.800 0.264 0.000 3.324 73 G HA2 0.191 4.151 3.960 -0.000 0.000 0.251 73 G HA3 0.191 4.151 3.960 -0.000 0.000 0.251 73 G C 1.151 176.182 174.900 0.219 0.000 1.072 73 G CA 0.144 45.343 45.100 0.165 0.000 0.787 73 G HN 0.694 nan 8.290 nan 0.000 0.537 74 Q N 0.842 120.788 119.800 0.243 0.000 2.439 74 Q HA -0.161 4.179 4.340 -0.000 0.000 0.211 74 Q C 1.576 177.751 176.000 0.293 0.000 0.978 74 Q CA 1.228 57.158 55.803 0.212 0.000 0.897 74 Q CB -0.620 28.208 28.738 0.151 0.000 0.956 74 Q HN 0.662 nan 8.270 nan 0.000 0.483 75 H N -0.015 119.183 119.070 0.213 0.000 2.526 75 H HA 0.337 4.893 4.556 -0.000 0.000 0.274 75 H C -0.024 175.550 175.328 0.411 0.000 0.999 75 H CA -0.374 55.827 56.048 0.255 0.000 1.157 75 H CB -0.123 29.727 29.762 0.147 0.000 1.407 75 H HN 0.238 nan 8.280 nan 0.000 0.568 76 I N 1.813 122.409 120.570 0.044 0.000 2.355 76 I HA 0.187 4.357 4.170 -0.000 0.000 0.288 76 I C -0.319 175.723 176.117 -0.126 0.000 0.999 76 I CA -0.974 60.299 61.300 -0.046 0.000 1.163 76 I CB 2.440 40.372 38.000 -0.113 0.000 1.316 76 I HN -0.095 nan 8.210 nan 0.000 0.454 77 V N 5.934 125.603 119.914 -0.408 0.000 2.617 77 V HA 0.520 4.639 4.120 -0.000 0.000 0.298 77 V C 0.052 176.093 176.094 -0.088 0.000 1.048 77 V CA 0.212 62.166 62.300 -0.576 0.000 0.964 77 V CB 2.045 33.181 31.823 -1.145 0.000 1.004 77 V HN 0.846 nan 8.190 nan 0.000 0.466 78 T N 5.297 119.841 114.554 -0.015 0.000 2.926 78 T HA 0.850 5.200 4.350 -0.000 0.000 0.289 78 T C -1.177 173.606 174.700 0.139 0.000 1.054 78 T CA -0.371 61.752 62.100 0.039 0.000 1.015 78 T CB 1.342 70.151 68.868 -0.098 0.000 1.167 78 T HN 0.895 nan 8.240 nan 0.000 0.526 79 F N -0.972 118.887 119.950 -0.152 0.000 2.703 79 F HA 0.765 5.292 4.527 -0.000 0.000 0.308 79 F C -0.494 175.216 175.800 -0.150 0.000 1.126 79 F CA -1.053 56.814 58.000 -0.221 0.000 0.959 79 F CB 0.752 39.409 39.000 -0.572 0.000 1.297 79 F HN 0.775 nan 8.300 nan 0.000 0.441 80 G N 1.349 110.150 108.800 0.002 0.000 2.489 80 G HA2 0.769 4.729 3.960 -0.000 0.000 0.327 80 G HA3 0.769 4.729 3.960 -0.000 0.000 0.327 80 G C -2.007 173.051 174.900 0.263 0.000 1.189 80 G CA -1.258 43.870 45.100 0.046 0.000 0.962 80 G HN 1.109 nan 8.290 nan 0.000 0.486 81 I N -0.509 120.238 120.570 0.295 0.000 2.775 81 I HA 0.648 4.818 4.170 -0.000 0.000 0.295 81 I C -1.246 174.921 176.117 0.084 0.000 1.287 81 I CA -0.986 60.446 61.300 0.219 0.000 1.029 81 I CB 2.133 40.282 38.000 0.248 0.000 1.282 81 I HN 0.795 nan 8.210 nan 0.000 0.426 82 A N 6.806 129.603 122.820 -0.039 0.000 2.402 82 A HA 0.734 5.054 4.320 -0.000 0.000 0.291 82 A C -1.809 175.651 177.584 -0.206 0.000 1.051 82 A CA -0.424 51.459 52.037 -0.257 0.000 0.716 82 A CB 1.620 20.362 19.000 -0.431 0.000 1.223 82 A HN 0.389 nan 8.150 nan 0.000 0.425 83 V N 1.859 121.622 119.914 -0.251 0.000 2.581 83 V HA 0.679 4.799 4.120 -0.000 0.000 0.303 83 V C 0.903 176.876 176.094 -0.202 0.000 1.041 83 V CA -0.309 61.873 62.300 -0.197 0.000 0.907 83 V CB 1.762 33.461 31.823 -0.207 0.000 0.994 83 V HN 1.320 nan 8.190 nan 0.000 0.442 84 A N 2.528 125.256 122.820 -0.152 0.000 2.524 84 A HA 0.170 4.490 4.320 -0.000 0.000 0.250 84 A C 1.352 178.855 177.584 -0.136 0.000 1.078 84 A CA 0.458 52.410 52.037 -0.141 0.000 0.761 84 A CB -0.140 18.798 19.000 -0.103 0.000 1.012 84 A HN 1.086 nan 8.150 nan 0.000 0.500 85 E N 2.580 122.695 120.200 -0.142 0.000 2.086 85 E HA -0.275 4.075 4.350 -0.000 0.000 0.205 85 E C 1.392 177.934 176.600 -0.097 0.000 1.027 85 E CA 2.294 58.619 56.400 -0.125 0.000 0.830 85 E CB -0.088 29.544 29.700 -0.115 0.000 0.751 85 E HN 0.748 nan 8.360 nan 0.000 0.456 86 K N -0.249 120.102 120.400 -0.082 0.000 2.283 86 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 86 K C 1.427 177.991 176.600 -0.061 0.000 1.048 86 K CA 0.912 57.160 56.287 -0.064 0.000 0.948 86 K CB 0.085 32.552 32.500 -0.055 0.000 0.742 86 K HN 0.244 nan 8.250 nan 0.000 0.458 87 E N 1.034 121.192 120.200 -0.071 0.000 2.474 87 E HA 0.065 4.415 4.350 -0.000 0.000 0.195 87 E C 0.405 176.963 176.600 -0.071 0.000 1.039 87 E CA 0.007 56.370 56.400 -0.063 0.000 0.881 87 E CB 0.230 29.894 29.700 -0.060 0.000 0.970 87 E HN 0.232 nan 8.360 nan 0.000 0.486 88 R N 0.874 121.321 120.500 -0.089 0.000 2.801 88 R HA 0.137 4.476 4.340 -0.000 0.000 0.273 88 R C 0.513 176.770 176.300 -0.072 0.000 1.080 88 R CA -0.341 55.697 56.100 -0.104 0.000 1.197 88 R CB 0.423 30.644 30.300 -0.132 0.000 1.109 88 R HN -0.213 nan 8.270 nan 0.000 0.535 89 R N 0.126 120.585 120.500 -0.068 0.000 3.953 89 R HA -0.178 4.162 4.340 -0.000 0.000 0.340 89 R C -0.429 175.863 176.300 -0.014 0.000 1.195 89 R CA 1.296 57.377 56.100 -0.031 0.000 0.929 89 R CB -1.676 28.606 30.300 -0.029 0.000 1.402 89 R HN 0.678 nan 8.270 nan 0.000 0.540 90 K N -0.639 119.751 120.400 -0.016 0.000 2.414 90 K HA 0.303 4.623 4.320 -0.000 0.000 0.204 90 K C 1.056 177.663 176.600 0.012 0.000 1.026 90 K CA 0.505 56.789 56.287 -0.004 0.000 1.108 90 K CB 0.944 33.436 32.500 -0.013 0.000 0.855 90 K HN 0.345 nan 8.250 nan 0.000 0.517 91 G N 1.473 110.290 108.800 0.029 0.000 2.175 91 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.244 91 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.244 91 G C 0.840 175.777 174.900 0.062 0.000 0.982 91 G CA 0.102 45.236 45.100 0.055 0.000 0.641 91 G HN 0.250 nan 8.290 nan 0.000 0.527 92 I N 1.168 121.757 120.570 0.031 0.000 2.202 92 I HA -0.004 4.165 4.170 -0.000 0.000 0.242 92 I C 3.015 179.165 176.117 0.055 0.000 1.091 92 I CA 1.759 63.074 61.300 0.025 0.000 1.368 92 I CB -0.508 37.484 38.000 -0.014 0.000 1.058 92 I HN 0.268 nan 8.210 nan 0.000 0.410 93 G N 0.566 109.391 108.800 0.040 0.000 2.446 93 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 93 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 93 G C 1.752 176.905 174.900 0.421 0.000 1.168 93 G CA 0.924 46.096 45.100 0.120 0.000 0.771 93 G HN 0.269 nan 8.290 nan 0.000 0.551 94 R N 0.547 121.284 120.500 0.396 0.000 2.103 94 R HA -0.061 4.278 4.340 -0.000 0.000 0.242 94 R C 2.823 179.208 176.300 0.140 0.000 1.142 94 R CA 1.738 57.977 56.100 0.231 0.000 0.960 94 R CB -0.397 29.994 30.300 0.153 0.000 0.858 94 R HN 0.316 nan 8.270 nan 0.000 0.439 95 A N 0.566 123.455 122.820 0.115 0.000 1.929 95 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 95 A C 1.964 179.596 177.584 0.081 0.000 1.176 95 A CA 0.742 52.825 52.037 0.077 0.000 0.628 95 A CB -0.356 18.680 19.000 0.059 0.000 0.816 95 A HN 0.253 nan 8.150 nan 0.000 0.444 96 L N -0.210 121.073 121.223 0.101 0.000 1.994 96 L HA -0.133 4.206 4.340 -0.000 0.000 0.208 96 L C 2.664 179.590 176.870 0.094 0.000 1.071 96 L CA 1.587 56.486 54.840 0.098 0.000 0.745 96 L CB -1.261 40.858 42.059 0.099 0.000 0.892 96 L HN 0.217 nan 8.230 nan 0.000 0.431 97 V N -0.908 119.072 119.914 0.110 0.000 2.392 97 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 97 V C 2.605 178.740 176.094 0.068 0.000 1.059 97 V CA 1.501 63.845 62.300 0.073 0.000 1.051 97 V CB -0.436 31.467 31.823 0.133 0.000 0.658 97 V HN 0.452 nan 8.190 nan 0.000 0.455 98 Q N -0.352 119.476 119.800 0.046 0.000 2.083 98 Q HA -0.101 4.239 4.340 -0.000 0.000 0.198 98 Q C 2.113 178.096 176.000 -0.028 0.000 0.969 98 Q CA 1.820 57.621 55.803 -0.004 0.000 0.838 98 Q CB -0.330 28.415 28.738 0.012 0.000 0.900 98 Q HN 0.749 nan 8.270 nan 0.000 0.436 99 I N -1.128 119.450 120.570 0.013 0.000 2.406 99 I HA -0.133 4.037 4.170 -0.000 0.000 0.249 99 I C 1.981 178.074 176.117 -0.040 0.000 1.122 99 I CA 1.194 62.492 61.300 -0.003 0.000 1.431 99 I CB -1.095 36.925 38.000 0.033 0.000 1.087 99 I HN 0.208 nan 8.210 nan 0.000 0.424 100 F N 2.741 122.588 119.950 -0.172 0.000 2.063 100 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 100 F C 2.217 177.792 175.800 -0.377 0.000 1.109 100 F CA 2.279 60.076 58.000 -0.338 0.000 1.212 100 F CB -0.836 37.901 39.000 -0.437 0.000 0.973 100 F HN 0.036 nan 8.300 nan 0.000 0.480 101 L N 0.472 121.325 121.223 -0.616 0.000 2.079 101 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 101 L C 2.295 178.856 176.870 -0.515 0.000 1.081 101 L CA 1.687 56.081 54.840 -0.744 0.000 0.752 101 L CB -0.846 40.915 42.059 -0.497 0.000 0.896 101 L HN 0.315 nan 8.230 nan 0.000 0.433 102 N N -0.706 117.803 118.700 -0.319 0.000 2.396 102 N HA -0.128 4.612 4.740 -0.000 0.000 0.180 102 N C 1.625 177.016 175.510 -0.197 0.000 1.028 102 N CA 0.637 53.563 53.050 -0.207 0.000 0.893 102 N CB 0.097 38.513 38.487 -0.118 0.000 0.967 102 N HN 0.353 nan 8.380 nan 0.000 0.440 103 E N 0.780 120.827 120.200 -0.256 0.000 2.051 103 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 103 E C 2.180 178.659 176.600 -0.201 0.000 0.991 103 E CA 0.995 57.279 56.400 -0.193 0.000 0.799 103 E CB -0.284 29.302 29.700 -0.191 0.000 0.748 103 E HN 0.343 nan 8.360 nan 0.000 0.449 104 V N -1.468 118.216 119.914 -0.384 0.000 3.354 104 V HA 0.107 4.226 4.120 -0.000 0.000 0.258 104 V C 2.172 178.212 176.094 -0.090 0.000 1.159 104 V CA 0.788 62.975 62.300 -0.188 0.000 1.125 104 V CB -0.225 31.346 31.823 -0.421 0.000 0.774 104 V HN 0.018 nan 8.190 nan 0.000 0.464 105 K N 1.337 121.626 120.400 -0.185 0.000 2.097 105 K HA -0.315 4.005 4.320 -0.000 0.000 0.214 105 K C 2.479 179.055 176.600 -0.039 0.000 1.052 105 K CA 2.515 58.739 56.287 -0.106 0.000 0.932 105 K CB -0.445 31.986 32.500 -0.114 0.000 0.716 105 K HN 0.645 nan 8.250 nan 0.000 0.455 106 S N 0.165 115.838 115.700 -0.045 0.000 2.383 106 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 106 S C 1.290 175.866 174.600 -0.040 0.000 1.026 106 S CA 1.584 59.763 58.200 -0.035 0.000 0.981 106 S CB -0.060 63.117 63.200 -0.038 0.000 0.818 106 S HN 0.289 nan 8.310 nan 0.000 0.472 107 D N -1.029 119.338 120.400 -0.054 0.000 2.366 107 D HA 0.207 4.847 4.640 -0.000 0.000 0.205 107 D C -0.423 175.692 176.300 -0.309 0.000 1.022 107 D CA 0.406 54.295 54.000 -0.185 0.000 0.868 107 D CB 0.333 40.973 40.800 -0.267 0.000 0.953 107 D HN 0.435 nan 8.370 nan 0.000 0.514 108 Y N -0.037 120.273 120.300 0.016 0.000 2.605 108 Y HA 0.258 4.808 4.550 -0.000 0.000 0.343 108 Y C 1.241 177.178 175.900 0.061 0.000 1.036 108 Y CA -0.849 57.284 58.100 0.054 0.000 1.065 108 Y CB 1.418 39.900 38.460 0.037 0.000 1.288 108 Y HN -0.412 nan 8.280 nan 0.000 0.481 109 Q N 0.704 120.690 119.800 0.310 0.000 2.394 109 Q HA 0.145 4.485 4.340 -0.000 0.000 0.218 109 Q C -0.234 175.882 176.000 0.193 0.000 0.907 109 Q CA 0.687 56.630 55.803 0.233 0.000 0.919 109 Q CB 0.885 29.816 28.738 0.322 0.000 1.051 109 Q HN 0.535 nan 8.270 nan 0.000 0.538 110 K N 0.376 120.888 120.400 0.186 0.000 2.535 110 K HA 0.387 4.707 4.320 -0.000 0.000 0.251 110 K C -1.388 175.273 176.600 0.101 0.000 0.942 110 K CA -0.302 56.065 56.287 0.135 0.000 0.798 110 K CB 2.239 34.809 32.500 0.116 0.000 1.267 110 K HN -0.205 nan 8.250 nan 0.000 0.434 111 V N 4.911 124.917 119.914 0.154 0.000 2.481 111 V HA 0.553 4.672 4.120 -0.000 0.000 0.286 111 V C -0.266 175.962 176.094 0.224 0.000 1.042 111 V CA -0.867 61.566 62.300 0.222 0.000 0.928 111 V CB 1.308 33.369 31.823 0.397 0.000 0.986 111 V HN 0.718 nan 8.190 nan 0.000 0.462 112 L N 6.285 127.601 121.223 0.154 0.000 2.464 112 L HA 0.756 5.096 4.340 -0.000 0.000 0.266 112 L C -0.954 175.904 176.870 -0.020 0.000 0.965 112 L CA -0.346 54.541 54.840 0.079 0.000 0.833 112 L CB 1.664 43.739 42.059 0.026 0.000 1.296 112 L HN 0.780 nan 8.230 nan 0.000 0.405 113 I N -0.573 119.941 120.570 -0.094 0.000 2.934 113 I HA 0.528 4.697 4.170 -0.000 0.000 0.306 113 I C -1.178 174.840 176.117 -0.165 0.000 1.110 113 I CA -0.813 60.362 61.300 -0.209 0.000 1.019 113 I CB 2.347 40.019 38.000 -0.547 0.000 1.227 113 I HN 0.534 nan 8.210 nan 0.000 0.434 114 H N 3.090 122.089 119.070 -0.119 0.000 2.476 114 H HA 0.594 5.150 4.556 -0.000 0.000 0.328 114 H C -1.073 174.260 175.328 0.009 0.000 1.073 114 H CA -0.612 55.428 56.048 -0.014 0.000 1.229 114 H CB 2.599 32.358 29.762 -0.004 0.000 1.432 114 H HN 0.384 nan 8.280 nan 0.000 0.477 115 V N 5.391 125.421 119.914 0.193 0.000 2.483 115 V HA 0.153 4.272 4.120 -0.000 0.000 0.297 115 V C 0.462 176.680 176.094 0.207 0.000 1.027 115 V CA -0.824 61.593 62.300 0.195 0.000 0.855 115 V CB 2.053 34.026 31.823 0.251 0.000 0.995 115 V HN 0.602 nan 8.190 nan 0.000 0.424 116 L N 3.559 124.878 121.223 0.159 0.000 2.525 116 L HA 0.046 4.386 4.340 -0.000 0.000 0.278 116 L C 1.874 178.837 176.870 0.156 0.000 1.218 116 L CA 0.367 55.303 54.840 0.160 0.000 0.878 116 L CB 1.252 43.362 42.059 0.084 0.000 1.127 116 L HN 0.981 nan 8.230 nan 0.000 0.492 117 S N -0.507 115.291 115.700 0.163 0.000 2.500 117 S HA -0.134 4.336 4.470 -0.000 0.000 0.239 117 S C 1.625 176.288 174.600 0.104 0.000 0.989 117 S CA 0.800 59.084 58.200 0.140 0.000 0.951 117 S CB -0.215 63.064 63.200 0.131 0.000 0.759 117 S HN 0.815 nan 8.310 nan 0.000 0.523 118 S N 1.068 116.821 115.700 0.088 0.000 2.527 118 S HA 0.070 4.540 4.470 -0.000 0.000 0.222 118 S C 0.679 175.305 174.600 0.043 0.000 0.985 118 S CA 0.037 58.270 58.200 0.055 0.000 0.921 118 S CB -0.886 62.336 63.200 0.036 0.000 0.772 118 S HN 0.669 nan 8.310 nan 0.000 0.529 119 N N 1.878 120.613 118.700 0.058 0.000 2.968 119 N HA 0.146 4.886 4.740 -0.000 0.000 0.271 119 N C 1.157 176.684 175.510 0.029 0.000 1.174 119 N CA -0.281 52.792 53.050 0.039 0.000 1.096 119 N CB 0.141 38.660 38.487 0.055 0.000 1.403 119 N HN 0.469 nan 8.380 nan 0.000 0.522 120 Q N 1.245 121.055 119.800 0.017 0.000 2.096 120 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 120 Q C 1.498 177.497 176.000 -0.002 0.000 0.982 120 Q CA 1.468 57.282 55.803 0.018 0.000 0.850 120 Q CB 0.204 28.949 28.738 0.011 0.000 0.901 120 Q HN 0.641 nan 8.270 nan 0.000 0.422 121 E N -0.147 120.031 120.200 -0.036 0.000 2.107 121 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 121 E C 1.849 178.391 176.600 -0.096 0.000 0.982 121 E CA 1.027 57.388 56.400 -0.066 0.000 0.809 121 E CB -0.412 29.223 29.700 -0.109 0.000 0.756 121 E HN 0.419 nan 8.360 nan 0.000 0.459 122 A N 2.019 124.764 122.820 -0.124 0.000 1.902 122 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 122 A C 2.642 180.136 177.584 -0.149 0.000 1.181 122 A CA 1.512 53.422 52.037 -0.210 0.000 0.623 122 A CB -0.884 18.052 19.000 -0.108 0.000 0.818 122 A HN 0.130 nan 8.150 nan 0.000 0.443 123 V N 0.126 120.024 119.914 -0.027 0.000 2.282 123 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 123 V C 2.577 178.667 176.094 -0.007 0.000 1.057 123 V CA 2.224 64.527 62.300 0.006 0.000 1.032 123 V CB -0.698 31.189 31.823 0.106 0.000 0.645 123 V HN 0.578 nan 8.190 nan 0.000 0.447 124 L N -1.888 119.344 121.223 0.014 0.000 2.095 124 L HA -0.095 4.245 4.340 -0.000 0.000 0.204 124 L C 2.346 179.243 176.870 0.044 0.000 1.080 124 L CA 1.367 56.231 54.840 0.040 0.000 0.759 124 L CB -0.607 41.477 42.059 0.041 0.000 0.914 124 L HN 0.333 nan 8.230 nan 0.000 0.439 125 F N 0.565 120.406 119.950 -0.181 0.000 2.043 125 F HA -0.340 4.187 4.527 -0.000 0.000 0.297 125 F C 2.439 178.131 175.800 -0.179 0.000 1.118 125 F CA 1.818 59.673 58.000 -0.241 0.000 1.202 125 F CB -0.583 38.145 39.000 -0.453 0.000 0.965 125 F HN -0.036 nan 8.300 nan 0.000 0.482 126 Y N 0.142 120.329 120.300 -0.190 0.000 2.181 126 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 126 Y C 2.482 178.337 175.900 -0.076 0.000 1.146 126 Y CA 1.682 59.554 58.100 -0.380 0.000 1.164 126 Y CB -1.186 36.824 38.460 -0.751 0.000 0.982 126 Y HN 0.040 nan 8.280 nan 0.000 0.515 127 K N 0.776 121.233 120.400 0.096 0.000 2.057 127 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 127 K C 2.108 178.785 176.600 0.129 0.000 1.049 127 K CA 1.495 57.889 56.287 0.178 0.000 0.931 127 K CB -0.172 32.424 32.500 0.160 0.000 0.714 127 K HN -0.056 nan 8.250 nan 0.000 0.440 128 K N 0.063 120.496 120.400 0.056 0.000 2.032 128 K HA -0.054 4.266 4.320 -0.000 0.000 0.209 128 K C 1.283 177.903 176.600 0.033 0.000 1.048 128 K CA 1.231 57.536 56.287 0.029 0.000 0.927 128 K CB -0.340 32.161 32.500 0.002 0.000 0.712 128 K HN 0.095 nan 8.250 nan 0.000 0.441 129 L N 0.024 121.257 121.223 0.017 0.000 2.650 129 L HA 0.210 4.549 4.340 -0.000 0.000 0.235 129 L C 1.105 178.136 176.870 0.269 0.000 1.149 129 L CA 1.372 56.275 54.840 0.104 0.000 0.887 129 L CB -0.609 41.476 42.059 0.043 0.000 1.021 129 L HN 0.557 nan 8.230 nan 0.000 0.441 130 G N -1.800 107.138 108.800 0.230 0.000 2.132 130 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.234 130 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.234 130 G C 0.336 175.279 174.900 0.073 0.000 0.989 130 G CA -0.345 44.826 45.100 0.118 0.000 0.676 130 G HN 0.245 nan 8.290 nan 0.000 0.522 131 F N 1.174 121.230 119.950 0.178 0.000 2.444 131 F HA 0.419 4.946 4.527 -0.000 0.000 0.331 131 F C 0.842 176.766 175.800 0.207 0.000 1.167 131 F CA -0.139 57.996 58.000 0.225 0.000 1.262 131 F CB 0.652 39.834 39.000 0.303 0.000 1.196 131 F HN -0.029 nan 8.300 nan 0.000 0.583 132 D N 2.160 122.750 120.400 0.316 0.000 2.168 132 D HA 0.207 4.847 4.640 -0.000 0.000 0.246 132 D C -0.738 175.619 176.300 0.094 0.000 1.050 132 D CA -0.512 53.590 54.000 0.170 0.000 0.857 132 D CB 2.289 43.106 40.800 0.028 0.000 1.169 132 D HN 0.205 nan 8.370 nan 0.000 0.453 133 L N 2.418 123.582 121.223 -0.098 0.000 2.407 133 L HA 0.079 4.418 4.340 -0.000 0.000 0.282 133 L C 1.197 177.907 176.870 -0.266 0.000 1.110 133 L CA 0.554 55.092 54.840 -0.503 0.000 0.863 133 L CB 0.290 42.101 42.059 -0.414 0.000 1.207 133 L HN 0.467 nan 8.230 nan 0.000 0.454 134 E N 3.966 124.013 120.200 -0.256 0.000 2.201 134 E HA 0.340 4.690 4.350 -0.000 0.000 0.193 134 E C 0.013 176.541 176.600 -0.121 0.000 0.957 134 E CA 0.594 56.916 56.400 -0.129 0.000 0.858 134 E CB 0.447 30.101 29.700 -0.077 0.000 0.816 134 E HN 0.762 nan 8.360 nan 0.000 0.475 135 A N 0.241 122.965 122.820 -0.160 0.000 2.609 135 A HA 0.665 4.985 4.320 -0.000 0.000 0.291 135 A C -1.323 176.192 177.584 -0.115 0.000 1.096 135 A CA -0.728 51.243 52.037 -0.110 0.000 0.684 135 A CB 1.534 20.487 19.000 -0.078 0.000 1.282 135 A HN 0.118 nan 8.150 nan 0.000 0.412 136 R N 1.257 121.718 120.500 -0.066 0.000 2.502 136 R HA 0.613 4.953 4.340 -0.000 0.000 0.298 136 R C -1.977 174.312 176.300 -0.018 0.000 1.018 136 R CA -0.505 55.572 56.100 -0.038 0.000 0.899 136 R CB 0.933 31.215 30.300 -0.029 0.000 1.181 136 R HN 0.665 nan 8.270 nan 0.000 0.444 137 L N 3.954 125.176 121.223 -0.003 0.000 2.265 137 L HA 0.344 4.684 4.340 -0.000 0.000 0.289 137 L C 0.182 177.043 176.870 -0.015 0.000 1.033 137 L CA -0.700 54.133 54.840 -0.011 0.000 0.814 137 L CB 1.823 43.876 42.059 -0.010 0.000 1.203 137 L HN 0.645 nan 8.230 nan 0.000 0.423 138 T N 3.366 117.908 114.554 -0.021 0.000 2.851 138 T HA 0.086 4.436 4.350 -0.000 0.000 0.298 138 T C 0.492 175.177 174.700 -0.025 0.000 0.977 138 T CA -0.136 61.955 62.100 -0.014 0.000 1.126 138 T CB 0.201 69.056 68.868 -0.022 0.000 0.916 138 T HN 0.550 nan 8.240 nan 0.000 0.529 139 K N 2.691 123.105 120.400 0.023 0.000 3.071 139 K HA -0.217 4.103 4.320 -0.000 0.000 0.262 139 K C 1.238 177.854 176.600 0.026 0.000 0.977 139 K CA 0.072 56.411 56.287 0.087 0.000 0.721 139 K CB -0.405 32.087 32.500 -0.012 0.000 1.293 139 K HN 0.496 nan 8.250 nan 0.000 0.475 140 Q N -0.628 119.083 119.800 -0.148 0.000 2.167 140 Q HA -0.004 4.336 4.340 -0.000 0.000 0.202 140 Q C 0.210 175.763 176.000 -0.744 0.000 0.970 140 Q CA 1.528 56.988 55.803 -0.572 0.000 0.855 140 Q CB 0.174 28.335 28.738 -0.961 0.000 0.911 140 Q HN 0.392 nan 8.270 nan 0.000 0.438 141 F N -1.470 118.580 119.950 0.168 0.000 2.578 141 F HA 0.343 4.870 4.527 -0.000 0.000 0.311 141 F C -0.646 175.246 175.800 0.154 0.000 1.094 141 F CA -1.516 56.567 58.000 0.139 0.000 0.923 141 F CB 1.122 40.162 39.000 0.067 0.000 1.230 141 F HN -0.247 nan 8.300 nan 0.000 0.450 142 F N 4.358 124.369 119.950 0.101 0.000 2.361 142 F HA 0.757 5.283 4.527 -0.000 0.000 0.364 142 F C -1.398 174.358 175.800 -0.073 0.000 1.117 142 F CA -0.957 56.941 58.000 -0.170 0.000 1.071 142 F CB 0.487 39.307 39.000 -0.299 0.000 1.188 142 F HN 0.281 nan 8.300 nan 0.000 0.464 143 L N 6.480 127.413 121.223 -0.484 0.000 2.476 143 L HA 0.382 4.722 4.340 -0.000 0.000 0.269 143 L C -0.326 176.269 176.870 -0.459 0.000 0.965 143 L CA -1.035 53.584 54.840 -0.368 0.000 0.845 143 L CB 2.061 44.023 42.059 -0.160 0.000 1.259 143 L HN 0.542 nan 8.230 nan 0.000 0.403 144 K N 2.419 122.563 120.400 -0.428 0.000 3.162 144 K HA -0.196 4.124 4.320 -0.000 0.000 0.268 144 K C 0.941 177.292 176.600 -0.415 0.000 1.062 144 K CA 0.587 56.684 56.287 -0.317 0.000 0.769 144 K CB -1.304 31.081 32.500 -0.192 0.000 1.274 144 K HN 1.193 nan 8.250 nan 0.000 0.478 145 G N 0.117 108.482 108.800 -0.725 0.000 2.180 145 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.263 145 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.263 145 G C -0.090 174.520 174.900 -0.482 0.000 0.989 145 G CA 1.285 46.034 45.100 -0.584 0.000 0.692 145 G HN 0.537 nan 8.290 nan 0.000 0.526 146 Q N -1.211 118.219 119.800 -0.617 0.000 2.345 146 Q HA 0.624 4.964 4.340 -0.000 0.000 0.268 146 Q C -1.016 174.814 176.000 -0.284 0.000 1.054 146 Q CA -1.060 54.589 55.803 -0.258 0.000 0.835 146 Q CB 1.514 30.183 28.738 -0.115 0.000 1.339 146 Q HN 0.273 nan 8.270 nan 0.000 0.447 147 Y N 0.733 121.119 120.300 0.144 0.000 2.404 147 Y HA 0.257 4.807 4.550 -0.000 0.000 0.344 147 Y C -0.128 175.845 175.900 0.122 0.000 0.995 147 Y CA -0.434 57.783 58.100 0.196 0.000 1.201 147 Y CB 0.784 39.355 38.460 0.186 0.000 1.151 147 Y HN 0.298 nan 8.280 nan 0.000 0.517 148 V N 4.198 124.262 119.914 0.250 0.000 2.532 148 V HA 0.270 4.390 4.120 -0.000 0.000 0.295 148 V C -0.139 176.094 176.094 0.231 0.000 1.041 148 V CA -1.083 61.347 62.300 0.216 0.000 0.926 148 V CB 1.551 33.495 31.823 0.201 0.000 0.992 148 V HN 0.595 nan 8.190 nan 0.000 0.457 149 D N 1.886 122.395 120.400 0.182 0.000 2.312 149 D HA 0.316 4.956 4.640 -0.000 0.000 0.248 149 D C -0.624 175.794 176.300 0.198 0.000 1.086 149 D CA -0.195 53.890 54.000 0.142 0.000 0.948 149 D CB 1.440 42.301 40.800 0.102 0.000 1.162 149 D HN 0.585 nan 8.370 nan 0.000 0.446 150 D N 0.723 121.218 120.400 0.159 0.000 2.392 150 D HA 0.288 4.928 4.640 -0.000 0.000 0.228 150 D C -0.860 175.520 176.300 0.133 0.000 1.074 150 D CA -0.446 53.693 54.000 0.232 0.000 0.838 150 D CB 0.404 41.368 40.800 0.273 0.000 1.067 150 D HN 0.148 nan 8.370 nan 0.000 0.511 151 L N 4.476 125.785 121.223 0.143 0.000 2.282 151 L HA 0.489 4.829 4.340 -0.000 0.000 0.288 151 L C 0.139 177.011 176.870 0.002 0.000 1.033 151 L CA -0.810 54.063 54.840 0.056 0.000 0.807 151 L CB 1.538 43.690 42.059 0.154 0.000 1.209 151 L HN 0.290 nan 8.230 nan 0.000 0.423 152 I N 3.357 123.820 120.570 -0.178 0.000 2.330 152 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 152 I C -0.804 175.160 176.117 -0.254 0.000 1.001 152 I CA -0.424 60.727 61.300 -0.248 0.000 1.193 152 I CB 0.872 38.690 38.000 -0.304 0.000 1.345 152 I HN 0.443 nan 8.210 nan 0.000 0.461 153 Y N 4.306 124.531 120.300 -0.124 0.000 2.387 153 Y HA 0.474 5.023 4.550 -0.000 0.000 0.336 153 Y C 0.646 176.594 175.900 0.080 0.000 1.067 153 Y CA -0.235 57.854 58.100 -0.019 0.000 1.114 153 Y CB 2.055 40.455 38.460 -0.101 0.000 1.208 153 Y HN 0.589 nan 8.280 nan 0.000 0.458 154 S N 1.659 117.555 115.700 0.326 0.000 2.667 154 S HA 0.689 5.159 4.470 -0.000 0.000 0.292 154 S C -1.884 172.890 174.600 0.290 0.000 1.126 154 S CA -0.869 57.502 58.200 0.285 0.000 0.881 154 S CB 2.174 65.446 63.200 0.121 0.000 1.132 154 S HN 0.626 nan 8.310 nan 0.000 0.492 155 Y N 0.366 120.676 120.300 0.017 0.000 2.441 155 Y HA 0.373 4.923 4.550 -0.000 0.000 0.334 155 Y C -1.366 174.469 175.900 -0.107 0.000 1.061 155 Y CA -0.600 57.370 58.100 -0.216 0.000 1.032 155 Y CB 1.714 39.819 38.460 -0.591 0.000 1.266 155 Y HN 0.840 nan 8.280 nan 0.000 0.441 156 D N 6.064 126.383 120.400 -0.135 0.000 2.374 156 D HA 0.092 4.732 4.640 -0.000 0.000 0.240 156 D C 0.454 176.820 176.300 0.111 0.000 1.229 156 D CA 0.157 54.149 54.000 -0.014 0.000 0.895 156 D CB 1.201 41.940 40.800 -0.101 0.000 1.046 156 D HN 0.602 nan 8.370 nan 0.000 0.498 157 L N 3.027 124.340 121.223 0.150 0.000 2.240 157 L HA 0.107 4.447 4.340 -0.000 0.000 0.211 157 L C 0.849 177.760 176.870 0.068 0.000 1.106 157 L CA 1.136 56.044 54.840 0.112 0.000 0.793 157 L CB -1.248 40.861 42.059 0.082 0.000 0.927 157 L HN 0.604 nan 8.230 nan 0.000 0.446 158 E N 0.000 120.238 120.200 0.064 0.000 2.725 158 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 158 E CA 0.000 56.423 56.400 0.038 0.000 0.976 158 E CB 0.000 29.712 29.700 0.020 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440