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 3lwz_1_B DATA FIRST_RESID 4 DATA SEQUENCE KFHILLLNGP NLNLLGTREP EKYGYTTLAE IVSQLEIQAQ GMDVALSHLQ DATA SEQUENCE SNAEHALIDS IHQARGNTDF ILINPAAFTH TSVALRDALL GVQIPFIEIH DATA SEQUENCE LSNVHAREPF RHHSYLSDIA VGVICGLGAD GYNFALQAAV NRLSK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.501 176.600 -0.166 0.000 0.988 4 K CA 0.000 56.139 56.287 -0.247 0.000 0.838 4 K CB 0.000 32.443 32.500 -0.096 0.000 1.064 5 F N 3.265 123.259 119.950 0.073 0.000 2.471 5 F HA 0.193 4.719 4.527 -0.001 0.000 0.353 5 F C 0.937 176.836 175.800 0.164 0.000 1.113 5 F CA 0.116 58.177 58.000 0.102 0.000 1.262 5 F CB 0.495 39.540 39.000 0.074 0.000 1.146 5 F HN 0.357 nan 8.300 nan 0.000 0.578 6 H N 4.093 123.325 119.070 0.270 0.000 2.539 6 H HA 0.570 5.125 4.556 -0.001 0.000 0.332 6 H C -1.161 174.278 175.328 0.184 0.000 1.031 6 H CA -0.675 55.479 56.048 0.177 0.000 1.206 6 H CB 0.955 30.794 29.762 0.128 0.000 1.446 6 H HN 0.524 nan 8.280 nan 0.000 0.496 7 I N 5.815 126.345 120.570 -0.067 0.000 2.509 7 I HA 0.129 4.298 4.170 -0.001 0.000 0.293 7 I C -0.959 175.036 176.117 -0.203 0.000 1.020 7 I CA -1.046 60.206 61.300 -0.081 0.000 1.088 7 I CB 2.247 40.289 38.000 0.069 0.000 1.267 7 I HN 0.376 nan 8.210 nan 0.000 0.430 8 L N 7.265 128.402 121.223 -0.143 0.000 2.287 8 L HA 0.529 4.868 4.340 -0.001 0.000 0.287 8 L C -1.180 175.724 176.870 0.055 0.000 1.022 8 L CA -0.443 54.356 54.840 -0.069 0.000 0.814 8 L CB 1.464 43.467 42.059 -0.093 0.000 1.217 8 L HN 0.482 nan 8.230 nan 0.000 0.420 9 L N 6.340 127.632 121.223 0.114 0.000 2.272 9 L HA 0.577 4.917 4.340 -0.001 0.000 0.289 9 L C -1.329 175.656 176.870 0.192 0.000 1.032 9 L CA 0.027 54.982 54.840 0.192 0.000 0.810 9 L CB 0.890 43.093 42.059 0.241 0.000 1.205 9 L HN 0.593 nan 8.230 nan 0.000 0.422 10 L N 5.515 126.820 121.223 0.136 0.000 2.341 10 L HA 0.572 4.911 4.340 -0.001 0.000 0.278 10 L C -0.499 176.438 176.870 0.112 0.000 1.005 10 L CA -0.586 54.289 54.840 0.058 0.000 0.818 10 L CB 1.645 43.699 42.059 -0.009 0.000 1.259 10 L HN 0.594 nan 8.230 nan 0.000 0.418 11 N N 1.681 120.436 118.700 0.092 0.000 2.354 11 N HA 0.405 5.145 4.740 -0.001 0.000 0.287 11 N C -0.050 175.474 175.510 0.023 0.000 1.016 11 N CA -0.210 52.908 53.050 0.115 0.000 0.871 11 N CB 2.653 41.275 38.487 0.225 0.000 1.299 11 N HN 0.774 nan 8.380 nan 0.000 0.482 12 G N 1.717 110.511 108.800 -0.010 0.000 2.494 12 G HA2 0.314 4.273 3.960 -0.001 0.000 0.270 12 G HA3 0.314 4.273 3.960 -0.001 0.000 0.270 12 G C -2.456 172.341 174.900 -0.172 0.000 1.423 12 G CA -0.747 44.297 45.100 -0.093 0.000 1.055 12 G HN 0.291 nan 8.290 nan 0.000 0.536 13 P HA 0.054 nan 4.420 nan 0.000 0.269 13 P C -0.250 176.942 177.300 -0.180 0.000 1.209 13 P CA 0.105 63.014 63.100 -0.318 0.000 0.776 13 P CB 0.785 32.142 31.700 -0.572 0.000 0.876 14 N N -0.026 118.609 118.700 -0.108 0.000 2.955 14 N HA -0.174 4.565 4.740 -0.001 0.000 0.230 14 N C 1.042 176.528 175.510 -0.041 0.000 0.891 14 N CA 0.929 53.940 53.050 -0.065 0.000 1.002 14 N CB -1.746 36.703 38.487 -0.063 0.000 1.063 14 N HN 0.432 nan 8.380 nan 0.000 0.601 15 L N 1.731 122.935 121.223 -0.030 0.000 2.376 15 L HA -0.054 4.285 4.340 -0.001 0.000 0.219 15 L C 2.169 179.040 176.870 0.003 0.000 1.133 15 L CA 1.126 55.967 54.840 0.002 0.000 0.816 15 L CB -0.404 41.674 42.059 0.032 0.000 0.933 15 L HN 0.348 nan 8.230 nan 0.000 0.449 16 N N 0.983 119.681 118.700 -0.004 0.000 2.364 16 N HA -0.195 4.545 4.740 -0.001 0.000 0.183 16 N C 1.515 177.020 175.510 -0.009 0.000 1.022 16 N CA 1.191 54.240 53.050 -0.001 0.000 0.883 16 N CB -0.346 38.139 38.487 -0.002 0.000 0.965 16 N HN 0.423 nan 8.380 nan 0.000 0.438 17 L N 0.408 121.619 121.223 -0.019 0.000 2.599 17 L HA 0.207 4.546 4.340 -0.001 0.000 0.230 17 L C 0.750 177.602 176.870 -0.029 0.000 1.141 17 L CA -0.203 54.621 54.840 -0.027 0.000 0.877 17 L CB -0.270 41.764 42.059 -0.041 0.000 1.009 17 L HN 0.027 nan 8.230 nan 0.000 0.447 18 L N 1.049 122.261 121.223 -0.018 0.000 2.601 18 L HA -0.001 4.339 4.340 -0.001 0.000 0.277 18 L C 1.400 178.265 176.870 -0.009 0.000 1.219 18 L CA 0.948 55.780 54.840 -0.013 0.000 0.915 18 L CB 0.123 42.182 42.059 0.001 0.000 1.160 18 L HN 0.405 nan 8.230 nan 0.000 0.494 19 G N 1.504 110.295 108.800 -0.015 0.000 2.176 19 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.253 19 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.253 19 G C 0.777 175.661 174.900 -0.027 0.000 0.979 19 G CA 0.643 45.736 45.100 -0.012 0.000 0.641 19 G HN 0.731 nan 8.290 nan 0.000 0.530 20 T N -2.576 111.958 114.554 -0.033 0.000 3.015 20 T HA 0.352 4.702 4.350 -0.001 0.000 0.250 20 T C 1.048 175.721 174.700 -0.046 0.000 1.057 20 T CA 0.874 62.958 62.100 -0.028 0.000 1.066 20 T CB 0.360 69.216 68.868 -0.019 0.000 0.959 20 T HN 0.554 nan 8.240 nan 0.000 0.488 21 R N 1.821 122.276 120.500 -0.075 0.000 2.221 21 R HA 0.237 4.577 4.340 -0.001 0.000 0.327 21 R C -0.591 175.700 176.300 -0.015 0.000 1.033 21 R CA -0.207 55.840 56.100 -0.087 0.000 0.887 21 R CB -0.087 30.093 30.300 -0.200 0.000 1.057 21 R HN 0.339 nan 8.270 nan 0.000 0.455 22 E N 4.414 124.634 120.200 0.034 0.000 2.023 22 E HA -0.195 4.155 4.350 -0.001 0.000 0.164 22 E C -1.667 174.946 176.600 0.022 0.000 1.456 22 E CA -0.045 56.406 56.400 0.085 0.000 0.617 22 E CB -0.180 29.656 29.700 0.227 0.000 1.042 22 E HN 0.648 nan 8.360 nan 0.000 0.301 23 P HA -0.192 nan 4.420 nan 0.000 0.220 23 P C 1.192 178.119 177.300 -0.621 0.000 1.148 23 P CA 1.183 63.942 63.100 -0.568 0.000 0.803 23 P CB 0.318 31.352 31.700 -1.109 0.000 0.782 24 E N 0.427 120.432 120.200 -0.325 0.000 2.265 24 E HA -0.172 4.177 4.350 -0.001 0.000 0.196 24 E C 2.112 178.661 176.600 -0.086 0.000 0.996 24 E CA 1.214 57.565 56.400 -0.082 0.000 0.832 24 E CB -0.320 29.394 29.700 0.024 0.000 0.756 24 E HN 0.208 nan 8.360 nan 0.000 0.491 25 K N -1.552 118.769 120.400 -0.132 0.000 2.161 25 K HA -0.014 4.305 4.320 -0.001 0.000 0.205 25 K C 1.264 177.677 176.600 -0.312 0.000 1.035 25 K CA 0.476 56.619 56.287 -0.241 0.000 0.970 25 K CB -0.113 32.179 32.500 -0.347 0.000 0.866 25 K HN 0.118 nan 8.250 nan 0.000 0.461 26 Y N 0.514 120.755 120.300 -0.098 0.000 2.511 26 Y HA 0.268 4.818 4.550 -0.001 0.000 0.279 26 Y C 0.736 176.585 175.900 -0.085 0.000 1.157 26 Y CA 0.526 58.581 58.100 -0.075 0.000 1.300 26 Y CB 0.996 39.417 38.460 -0.066 0.000 1.052 26 Y HN 0.385 nan 8.280 nan 0.000 0.529 27 G N -1.149 107.628 108.800 -0.038 0.000 2.587 27 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.686 27 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.686 27 G C -0.650 174.161 174.900 -0.148 0.000 1.236 27 G CA -0.779 44.297 45.100 -0.040 0.000 0.820 27 G HN 0.117 nan 8.290 nan 0.000 0.645 28 Y N 0.242 120.566 120.300 0.040 0.000 2.458 28 Y HA 0.256 4.805 4.550 -0.001 0.000 0.254 28 Y C 2.294 178.202 175.900 0.013 0.000 1.120 28 Y CA 0.822 58.938 58.100 0.026 0.000 1.282 28 Y CB 0.531 39.001 38.460 0.016 0.000 1.109 28 Y HN 0.572 nan 8.280 nan 0.000 0.526 29 T N 1.954 116.590 114.554 0.138 0.000 2.871 29 T HA 0.118 4.467 4.350 -0.001 0.000 0.296 29 T C 0.609 175.332 174.700 0.038 0.000 0.998 29 T CA 0.325 62.467 62.100 0.070 0.000 1.162 29 T CB 0.286 69.180 68.868 0.044 0.000 0.947 29 T HN 0.289 nan 8.240 nan 0.000 0.536 30 T N 1.183 115.747 114.554 0.016 0.000 2.936 30 T HA 0.455 4.804 4.350 -0.001 0.000 0.282 30 T C 1.239 175.911 174.700 -0.047 0.000 1.003 30 T CA -1.097 61.000 62.100 -0.005 0.000 1.005 30 T CB 1.046 69.916 68.868 0.002 0.000 1.097 30 T HN 0.236 nan 8.240 nan 0.000 0.532 31 L N 1.568 122.760 121.223 -0.051 0.000 2.046 31 L HA 0.158 4.497 4.340 -0.001 0.000 0.208 31 L C 2.777 179.563 176.870 -0.141 0.000 1.077 31 L CA 2.367 57.147 54.840 -0.099 0.000 0.747 31 L CB -1.444 40.585 42.059 -0.050 0.000 0.896 31 L HN 0.943 nan 8.230 nan 0.000 0.432 32 A N -0.899 121.869 122.820 -0.086 0.000 1.940 32 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 32 A C 2.156 179.677 177.584 -0.106 0.000 1.176 32 A CA 1.882 53.866 52.037 -0.089 0.000 0.631 32 A CB -0.587 18.388 19.000 -0.042 0.000 0.814 32 A HN 0.620 nan 8.150 nan 0.000 0.446 33 E N -0.323 119.825 120.200 -0.087 0.000 2.072 33 E HA -0.130 4.219 4.350 -0.001 0.000 0.191 33 E C 1.888 178.412 176.600 -0.127 0.000 0.985 33 E CA 1.208 57.558 56.400 -0.083 0.000 0.801 33 E CB -0.289 29.381 29.700 -0.050 0.000 0.750 33 E HN 0.707 nan 8.360 nan 0.000 0.452 34 I N 0.734 121.198 120.570 -0.177 0.000 2.179 34 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 34 I C 2.354 178.284 176.117 -0.312 0.000 1.088 34 I CA 0.865 62.006 61.300 -0.264 0.000 1.357 34 I CB -0.263 37.494 38.000 -0.405 0.000 1.051 34 I HN -0.001 nan 8.210 nan 0.000 0.409 35 V N 0.921 120.627 119.914 -0.347 0.000 2.343 35 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 35 V C 2.659 178.626 176.094 -0.212 0.000 1.051 35 V CA 2.210 64.287 62.300 -0.371 0.000 1.036 35 V CB -0.800 30.709 31.823 -0.524 0.000 0.654 35 V HN 0.611 nan 8.190 nan 0.000 0.451 36 S N -0.756 114.850 115.700 -0.157 0.000 2.399 36 S HA -0.238 4.231 4.470 -0.001 0.000 0.231 36 S C 1.891 176.442 174.600 -0.082 0.000 1.022 36 S CA 1.118 59.261 58.200 -0.094 0.000 0.983 36 S CB -0.349 62.810 63.200 -0.069 0.000 0.803 36 S HN 0.595 nan 8.310 nan 0.000 0.480 37 Q N 1.269 121.010 119.800 -0.099 0.000 2.020 37 Q HA 0.115 4.455 4.340 -0.001 0.000 0.198 37 Q C 2.436 178.392 176.000 -0.074 0.000 0.974 37 Q CA 1.254 57.009 55.803 -0.080 0.000 0.829 37 Q CB -0.581 28.103 28.738 -0.089 0.000 0.894 37 Q HN 0.587 nan 8.270 nan 0.000 0.433 38 L N 0.782 121.945 121.223 -0.101 0.000 2.127 38 L HA -0.213 4.126 4.340 -0.001 0.000 0.211 38 L C 2.273 179.122 176.870 -0.036 0.000 1.089 38 L CA 1.193 55.992 54.840 -0.068 0.000 0.757 38 L CB -0.437 41.569 42.059 -0.088 0.000 0.899 38 L HN 0.249 nan 8.230 nan 0.000 0.434 39 E N 0.372 120.545 120.200 -0.045 0.000 2.077 39 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 39 E C 2.295 178.892 176.600 -0.005 0.000 0.989 39 E CA 1.263 57.654 56.400 -0.014 0.000 0.800 39 E CB -0.116 29.574 29.700 -0.018 0.000 0.746 39 E HN 0.480 nan 8.360 nan 0.000 0.452 40 I N 1.008 121.568 120.570 -0.017 0.000 2.252 40 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 40 I C 2.783 178.898 176.117 -0.003 0.000 1.102 40 I CA 1.118 62.412 61.300 -0.010 0.000 1.385 40 I CB -0.208 37.782 38.000 -0.017 0.000 1.064 40 I HN 0.140 nan 8.210 nan 0.000 0.414 41 Q N 1.084 120.880 119.800 -0.008 0.000 2.084 41 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 41 Q C 2.348 178.357 176.000 0.015 0.000 0.978 41 Q CA 1.921 57.724 55.803 -0.000 0.000 0.844 41 Q CB -0.102 28.630 28.738 -0.010 0.000 0.898 41 Q HN 0.551 nan 8.270 nan 0.000 0.426 42 A N 0.685 123.517 122.820 0.021 0.000 1.908 42 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 42 A C 1.945 179.557 177.584 0.046 0.000 1.181 42 A CA 1.742 53.805 52.037 0.042 0.000 0.627 42 A CB -0.643 18.389 19.000 0.055 0.000 0.818 42 A HN 0.550 nan 8.150 nan 0.000 0.445 43 Q N -0.910 118.910 119.800 0.033 0.000 2.096 43 Q HA -0.141 4.198 4.340 -0.001 0.000 0.204 43 Q C 2.108 178.124 176.000 0.026 0.000 0.982 43 Q CA 1.300 57.120 55.803 0.028 0.000 0.850 43 Q CB -0.485 28.264 28.738 0.018 0.000 0.901 43 Q HN 0.696 nan 8.270 nan 0.000 0.422 44 G N 0.079 108.892 108.800 0.023 0.000 2.509 44 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.218 44 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.218 44 G C 1.109 176.028 174.900 0.031 0.000 1.124 44 G CA 0.356 45.469 45.100 0.022 0.000 0.776 44 G HN 0.231 nan 8.290 nan 0.000 0.547 45 M N 0.166 119.792 119.600 0.043 0.000 2.404 45 M HA 0.227 4.706 4.480 -0.001 0.000 0.271 45 M C 0.200 176.549 176.300 0.083 0.000 1.128 45 M CA -0.124 55.213 55.300 0.062 0.000 0.982 45 M CB 0.588 33.228 32.600 0.066 0.000 1.445 45 M HN -0.105 nan 8.290 nan 0.000 0.495 46 D N 0.902 121.337 120.400 0.059 0.000 2.772 46 D HA -0.116 4.523 4.640 -0.001 0.000 0.233 46 D C -0.927 175.421 176.300 0.081 0.000 1.143 46 D CA 0.478 54.505 54.000 0.046 0.000 0.700 46 D CB -0.947 39.861 40.800 0.013 0.000 1.076 46 D HN 0.141 nan 8.370 nan 0.000 0.430 47 V N 0.141 120.122 119.914 0.113 0.000 2.513 47 V HA 0.707 4.826 4.120 -0.001 0.000 0.299 47 V C 0.576 176.753 176.094 0.138 0.000 1.035 47 V CA -0.569 61.829 62.300 0.163 0.000 0.889 47 V CB 1.968 33.888 31.823 0.162 0.000 0.988 47 V HN 0.287 nan 8.190 nan 0.000 0.440 48 A N 5.297 128.224 122.820 0.179 0.000 2.309 48 A HA 0.706 5.025 4.320 -0.001 0.000 0.290 48 A C -0.796 176.971 177.584 0.305 0.000 1.206 48 A CA -0.209 51.940 52.037 0.186 0.000 0.850 48 A CB 0.291 19.368 19.000 0.128 0.000 1.118 48 A HN 0.766 nan 8.150 nan 0.000 0.523 49 L N 3.035 124.385 121.223 0.212 0.000 2.305 49 L HA 0.597 4.936 4.340 -0.001 0.000 0.284 49 L C -0.081 176.915 176.870 0.210 0.000 1.013 49 L CA 0.395 55.349 54.840 0.190 0.000 0.819 49 L CB 1.746 43.871 42.059 0.111 0.000 1.227 49 L HN 0.553 nan 8.230 nan 0.000 0.417 50 S N 3.857 119.707 115.700 0.250 0.000 2.593 50 S HA 0.570 5.040 4.470 -0.001 0.000 0.297 50 S C -1.171 173.547 174.600 0.196 0.000 1.112 50 S CA -0.485 57.859 58.200 0.241 0.000 1.043 50 S CB 1.039 64.447 63.200 0.347 0.000 1.054 50 S HN 0.734 nan 8.310 nan 0.000 0.516 51 H N 1.030 120.135 119.070 0.059 0.000 2.930 51 H HA 0.688 5.243 4.556 -0.001 0.000 0.371 51 H C -2.076 173.265 175.328 0.021 0.000 1.169 51 H CA -0.747 55.319 56.048 0.030 0.000 1.157 51 H CB 1.501 31.269 29.762 0.010 0.000 1.789 51 H HN 0.493 nan 8.280 nan 0.000 0.547 52 L N 4.008 124.759 121.223 -0.786 0.000 2.493 52 L HA 0.287 4.627 4.340 -0.001 0.000 0.265 52 L C -1.600 174.826 176.870 -0.741 0.000 0.954 52 L CA -0.388 54.047 54.840 -0.676 0.000 0.844 52 L CB 1.972 43.871 42.059 -0.265 0.000 1.302 52 L HN 0.660 nan 8.230 nan 0.000 0.405 53 Q N 3.126 122.610 119.800 -0.526 0.000 2.312 53 Q HA 0.737 5.076 4.340 -0.001 0.000 0.263 53 Q C -1.713 174.222 176.000 -0.108 0.000 0.995 53 Q CA -0.153 55.551 55.803 -0.165 0.000 0.853 53 Q CB 2.058 30.810 28.738 0.025 0.000 1.300 53 Q HN 0.770 nan 8.270 nan 0.000 0.448 54 S N 2.863 118.521 115.700 -0.070 0.000 2.537 54 S HA 0.406 4.875 4.470 -0.001 0.000 0.270 54 S C -0.331 174.248 174.600 -0.035 0.000 1.142 54 S CA -0.546 57.620 58.200 -0.058 0.000 0.870 54 S CB 0.899 64.049 63.200 -0.084 0.000 1.112 54 S HN 0.703 nan 8.310 nan 0.000 0.466 55 N N 1.590 120.273 118.700 -0.027 0.000 2.412 55 N HA 0.183 4.922 4.740 -0.001 0.000 0.184 55 N C 0.166 175.739 175.510 0.104 0.000 1.101 55 N CA 0.368 53.411 53.050 -0.011 0.000 0.881 55 N CB 0.350 38.828 38.487 -0.015 0.000 0.969 55 N HN 0.609 nan 8.380 nan 0.000 0.459 56 A N 0.701 123.547 122.820 0.043 0.000 2.252 56 A HA 0.181 4.500 4.320 -0.001 0.000 0.309 56 A C 1.248 178.812 177.584 -0.033 0.000 1.285 56 A CA -0.563 51.461 52.037 -0.022 0.000 0.900 56 A CB 0.972 19.792 19.000 -0.299 0.000 1.157 56 A HN 0.165 nan 8.150 nan 0.000 0.536 57 E N 2.066 122.258 120.200 -0.013 0.000 2.097 57 E HA -0.296 4.054 4.350 -0.001 0.000 0.196 57 E C 1.540 178.019 176.600 -0.202 0.000 1.000 57 E CA 1.998 58.228 56.400 -0.284 0.000 0.804 57 E CB -0.254 29.102 29.700 -0.572 0.000 0.740 57 E HN 0.988 nan 8.360 nan 0.000 0.454 58 H N -0.895 118.109 119.070 -0.111 0.000 2.423 58 H HA 0.024 4.579 4.556 -0.001 0.000 0.297 58 H C 1.790 177.056 175.328 -0.102 0.000 1.075 58 H CA 1.162 57.144 56.048 -0.111 0.000 1.342 58 H CB -0.204 29.512 29.762 -0.077 0.000 1.395 58 H HN 0.228 nan 8.280 nan 0.000 0.530 59 A N 1.924 124.390 122.820 -0.590 0.000 1.929 59 A HA 0.024 4.344 4.320 -0.001 0.000 0.216 59 A C 2.776 180.250 177.584 -0.183 0.000 1.176 59 A CA 0.835 52.671 52.037 -0.335 0.000 0.628 59 A CB -0.669 18.111 19.000 -0.367 0.000 0.816 59 A HN 0.362 nan 8.150 nan 0.000 0.444 60 L N -0.589 120.536 121.223 -0.164 0.000 2.027 60 L HA -0.145 4.194 4.340 -0.001 0.000 0.206 60 L C 2.464 179.230 176.870 -0.172 0.000 1.074 60 L CA 1.173 55.939 54.840 -0.123 0.000 0.745 60 L CB -0.558 41.469 42.059 -0.054 0.000 0.898 60 L HN 0.344 nan 8.230 nan 0.000 0.433 61 I N 0.006 120.444 120.570 -0.219 0.000 2.163 61 I HA -0.323 3.846 4.170 -0.001 0.000 0.243 61 I C 2.164 177.969 176.117 -0.520 0.000 1.085 61 I CA 1.332 62.417 61.300 -0.358 0.000 1.347 61 I CB -0.430 37.373 38.000 -0.329 0.000 1.044 61 I HN 0.295 nan 8.210 nan 0.000 0.408 62 D N 0.102 120.318 120.400 -0.308 0.000 2.117 62 D HA -0.183 4.457 4.640 -0.001 0.000 0.197 62 D C 2.293 178.528 176.300 -0.108 0.000 0.987 62 D CA 1.513 55.398 54.000 -0.191 0.000 0.829 62 D CB -0.263 40.517 40.800 -0.034 0.000 0.961 62 D HN 0.177 nan 8.370 nan 0.000 0.460 63 S N -0.151 115.488 115.700 -0.102 0.000 2.368 63 S HA -0.114 4.355 4.470 -0.001 0.000 0.225 63 S C 2.134 176.712 174.600 -0.036 0.000 1.030 63 S CA 0.644 58.812 58.200 -0.054 0.000 0.999 63 S CB -0.243 62.916 63.200 -0.068 0.000 0.844 63 S HN 0.175 nan 8.310 nan 0.000 0.459 64 I N 0.726 121.247 120.570 -0.081 0.000 2.179 64 I HA -0.193 3.977 4.170 -0.001 0.000 0.242 64 I C 2.304 178.470 176.117 0.081 0.000 1.088 64 I CA 1.686 62.965 61.300 -0.036 0.000 1.357 64 I CB -0.543 37.407 38.000 -0.085 0.000 1.051 64 I HN 0.455 nan 8.210 nan 0.000 0.409 65 H N 0.134 119.191 119.070 -0.021 0.000 2.353 65 H HA -0.188 4.368 4.556 -0.000 0.000 0.300 65 H C 2.127 177.457 175.328 0.003 0.000 1.090 65 H CA 1.015 57.057 56.048 -0.010 0.000 1.327 65 H CB -0.006 29.751 29.762 -0.008 0.000 1.383 65 H HN 0.426 nan 8.280 nan 0.000 0.508 66 Q N 0.161 120.043 119.800 0.137 0.000 2.369 66 Q HA -0.011 4.329 4.340 -0.001 0.000 0.206 66 Q C 2.317 178.367 176.000 0.083 0.000 0.963 66 Q CA 0.638 56.495 55.803 0.090 0.000 0.894 66 Q CB 0.246 29.024 28.738 0.066 0.000 0.965 66 Q HN 0.439 nan 8.270 nan 0.000 0.475 67 A N 0.832 123.699 122.820 0.078 0.000 2.067 67 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 67 A C 0.767 178.398 177.584 0.078 0.000 1.156 67 A CA 0.025 52.110 52.037 0.079 0.000 0.683 67 A CB -0.070 18.954 19.000 0.040 0.000 0.808 67 A HN 0.140 nan 8.150 nan 0.000 0.455 68 R N -0.660 119.880 120.500 0.067 0.000 2.494 68 R HA 0.175 4.515 4.340 -0.001 0.000 0.291 68 R C 1.380 177.715 176.300 0.057 0.000 0.953 68 R CA 0.971 57.102 56.100 0.052 0.000 1.098 68 R CB -0.159 30.161 30.300 0.033 0.000 0.911 68 R HN 0.738 nan 8.270 nan 0.000 0.407 69 G N 2.785 111.620 108.800 0.057 0.000 2.212 69 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.266 69 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.266 69 G C 0.333 175.282 174.900 0.081 0.000 0.978 69 G CA 0.804 45.940 45.100 0.060 0.000 0.632 69 G HN 0.801 nan 8.290 nan 0.000 0.537 70 N N -1.586 117.181 118.700 0.111 0.000 2.118 70 N HA 0.318 5.057 4.740 -0.001 0.000 0.226 70 N C 0.069 175.743 175.510 0.273 0.000 1.305 70 N CA 0.685 53.829 53.050 0.157 0.000 0.890 70 N CB 0.848 39.418 38.487 0.137 0.000 1.118 70 N HN 0.210 nan 8.380 nan 0.000 0.511 71 T N -0.099 114.571 114.554 0.195 0.000 2.848 71 T HA 0.273 4.622 4.350 -0.001 0.000 0.285 71 T C -0.450 174.316 174.700 0.110 0.000 0.995 71 T CA -0.639 61.539 62.100 0.130 0.000 0.970 71 T CB 2.025 70.894 68.868 0.001 0.000 0.976 71 T HN 0.010 nan 8.240 nan 0.000 0.441 72 D N 1.066 121.554 120.400 0.146 0.000 2.305 72 D HA 0.173 4.812 4.640 -0.001 0.000 0.206 72 D C -0.073 176.347 176.300 0.200 0.000 0.974 72 D CA 0.827 54.934 54.000 0.178 0.000 0.871 72 D CB 0.559 41.508 40.800 0.248 0.000 0.947 72 D HN 0.350 nan 8.370 nan 0.000 0.516 73 F N 0.026 119.969 119.950 -0.011 0.000 2.688 73 F HA 0.361 4.887 4.527 -0.001 0.000 0.308 73 F C -1.708 174.090 175.800 -0.003 0.000 1.117 73 F CA -0.857 57.140 58.000 -0.005 0.000 0.976 73 F CB 1.578 40.557 39.000 -0.035 0.000 1.291 73 F HN -0.379 nan 8.300 nan 0.000 0.439 74 I N 5.372 125.971 120.570 0.049 0.000 2.433 74 I HA 0.450 4.620 4.170 -0.001 0.000 0.292 74 I C -1.208 175.080 176.117 0.285 0.000 1.001 74 I CA -0.733 60.641 61.300 0.123 0.000 1.119 74 I CB 1.868 39.870 38.000 0.003 0.000 1.289 74 I HN 0.321 nan 8.210 nan 0.000 0.438 75 L N 7.331 128.704 121.223 0.249 0.000 2.305 75 L HA 0.621 4.960 4.340 -0.001 0.000 0.284 75 L C -0.631 176.335 176.870 0.159 0.000 1.013 75 L CA -0.445 54.538 54.840 0.239 0.000 0.819 75 L CB 1.907 44.095 42.059 0.215 0.000 1.227 75 L HN 0.515 nan 8.230 nan 0.000 0.417 76 I N 3.514 124.159 120.570 0.125 0.000 2.533 76 I HA 0.365 4.534 4.170 -0.001 0.000 0.290 76 I C -1.016 175.078 176.117 -0.039 0.000 1.056 76 I CA -0.423 60.904 61.300 0.045 0.000 1.057 76 I CB 2.014 39.992 38.000 -0.036 0.000 1.240 76 I HN 0.556 nan 8.210 nan 0.000 0.423 77 N N 9.534 128.206 118.700 -0.047 0.000 2.609 77 N HA 0.391 5.131 4.740 -0.001 0.000 0.234 77 N C -2.122 173.318 175.510 -0.117 0.000 1.001 77 N CA -2.459 50.483 53.050 -0.180 0.000 0.926 77 N CB 1.389 39.817 38.487 -0.098 0.000 1.130 77 N HN 0.370 nan 8.380 nan 0.000 0.510 78 P HA 0.063 nan 4.420 nan 0.000 0.241 78 P C 0.583 177.864 177.300 -0.032 0.000 1.191 78 P CA 0.522 63.605 63.100 -0.028 0.000 0.771 78 P CB 0.242 31.956 31.700 0.022 0.000 0.929 79 A N 1.181 123.978 122.820 -0.038 0.000 5.584 79 A HA -0.299 4.021 4.320 -0.001 0.000 0.303 79 A C 1.979 179.588 177.584 0.042 0.000 1.923 79 A CA 1.968 54.022 52.037 0.028 0.000 0.717 79 A CB -2.278 16.678 19.000 -0.074 0.000 1.281 79 A HN 0.320 nan 8.150 nan 0.000 0.379 80 A N -2.672 120.136 122.820 -0.021 0.000 2.019 80 A HA 0.196 4.515 4.320 -0.001 0.000 0.219 80 A C 1.661 179.347 177.584 0.170 0.000 1.164 80 A CA 2.418 54.527 52.037 0.120 0.000 0.644 80 A CB -0.731 18.322 19.000 0.088 0.000 0.805 80 A HN 1.139 nan 8.150 nan 0.000 0.449 81 F N -0.015 119.967 119.950 0.053 0.000 2.494 81 F HA -0.057 4.469 4.527 -0.001 0.000 0.298 81 F C 2.568 178.386 175.800 0.030 0.000 1.106 81 F CA 0.998 59.026 58.000 0.047 0.000 1.452 81 F CB -1.546 37.463 39.000 0.014 0.000 1.085 81 F HN 0.224 nan 8.300 nan 0.000 0.569 82 T N -1.274 113.330 114.554 0.083 0.000 2.915 82 T HA -0.158 4.192 4.350 -0.001 0.000 0.269 82 T C 1.831 176.541 174.700 0.017 0.000 1.071 82 T CA 1.375 63.476 62.100 0.003 0.000 1.132 82 T CB -0.240 68.593 68.868 -0.058 0.000 0.878 82 T HN 0.303 nan 8.240 nan 0.000 0.479 83 H N -0.068 119.198 119.070 0.326 0.000 2.544 83 H HA 0.193 4.749 4.556 -0.001 0.000 0.269 83 H C 2.343 177.954 175.328 0.471 0.000 0.970 83 H CA 1.551 57.812 56.048 0.355 0.000 1.219 83 H CB 0.013 29.980 29.762 0.342 0.000 1.421 83 H HN 0.576 nan 8.280 nan 0.000 0.555 84 T N -3.760 111.117 114.554 0.538 0.000 2.980 84 T HA 0.107 4.456 4.350 -0.001 0.000 0.252 84 T C 1.020 175.875 174.700 0.260 0.000 0.962 84 T CA -0.180 62.186 62.100 0.443 0.000 0.932 84 T CB -0.026 69.027 68.868 0.308 0.000 1.188 84 T HN 0.020 nan 8.240 nan 0.000 0.500 85 S N 1.752 117.567 115.700 0.193 0.000 2.642 85 S HA 0.427 4.897 4.470 -0.001 0.000 0.309 85 S C 1.188 175.679 174.600 -0.181 0.000 1.125 85 S CA -0.569 57.585 58.200 -0.076 0.000 1.055 85 S CB 0.145 63.235 63.200 -0.184 0.000 1.157 85 S HN 0.280 nan 8.310 nan 0.000 0.513 86 V N 5.153 124.822 119.914 -0.409 0.000 2.515 86 V HA -0.126 3.993 4.120 -0.001 0.000 0.250 86 V C 2.651 178.620 176.094 -0.209 0.000 1.058 86 V CA 2.007 64.043 62.300 -0.439 0.000 1.064 86 V CB -1.110 30.414 31.823 -0.498 0.000 0.675 86 V HN 0.875 nan 8.190 nan 0.000 0.461 87 A N -0.177 122.532 122.820 -0.186 0.000 1.933 87 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 87 A C 2.234 179.745 177.584 -0.122 0.000 1.175 87 A CA 1.659 53.615 52.037 -0.135 0.000 0.628 87 A CB -0.449 18.466 19.000 -0.141 0.000 0.814 87 A HN 0.493 nan 8.150 nan 0.000 0.444 88 L N -1.103 120.030 121.223 -0.149 0.000 2.056 88 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 88 L C 2.795 179.599 176.870 -0.110 0.000 1.078 88 L CA 1.540 56.297 54.840 -0.139 0.000 0.749 88 L CB -0.422 41.554 42.059 -0.138 0.000 0.901 88 L HN 0.491 nan 8.230 nan 0.000 0.433 89 R N 0.315 120.774 120.500 -0.068 0.000 2.096 89 R HA -0.225 4.114 4.340 -0.001 0.000 0.240 89 R C 1.689 177.979 176.300 -0.017 0.000 1.139 89 R CA 2.266 58.356 56.100 -0.017 0.000 0.952 89 R CB -0.243 30.085 30.300 0.045 0.000 0.854 89 R HN 0.326 nan 8.270 nan 0.000 0.436 90 D N 0.042 120.424 120.400 -0.028 0.000 2.224 90 D HA -0.053 4.586 4.640 -0.001 0.000 0.205 90 D C 1.686 177.996 176.300 0.016 0.000 0.965 90 D CA 1.218 55.214 54.000 -0.007 0.000 0.852 90 D CB -0.142 40.648 40.800 -0.017 0.000 0.947 90 D HN 0.409 nan 8.370 nan 0.000 0.494 91 A N 0.576 123.404 122.820 0.014 0.000 1.877 91 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 91 A C 2.316 179.918 177.584 0.030 0.000 1.186 91 A CA 0.916 52.999 52.037 0.078 0.000 0.620 91 A CB -0.760 18.232 19.000 -0.014 0.000 0.822 91 A HN 0.198 nan 8.150 nan 0.000 0.443 92 L N -0.669 120.524 121.223 -0.051 0.000 2.056 92 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 92 L C 2.578 179.459 176.870 0.018 0.000 1.078 92 L CA 1.028 55.825 54.840 -0.071 0.000 0.749 92 L CB -0.521 41.391 42.059 -0.245 0.000 0.901 92 L HN 0.361 nan 8.230 nan 0.000 0.433 93 L N -0.553 120.691 121.223 0.034 0.000 2.046 93 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 93 L C 2.653 179.537 176.870 0.025 0.000 1.077 93 L CA 1.406 56.273 54.840 0.045 0.000 0.747 93 L CB -1.142 40.943 42.059 0.043 0.000 0.896 93 L HN 0.340 nan 8.230 nan 0.000 0.432 94 G N -0.220 108.591 108.800 0.017 0.000 2.422 94 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.218 94 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.218 94 G C 1.524 176.420 174.900 -0.007 0.000 1.146 94 G CA 1.114 46.213 45.100 -0.002 0.000 0.769 94 G HN 0.375 nan 8.290 nan 0.000 0.547 95 V N -3.201 116.721 119.914 0.013 0.000 3.506 95 V HA 0.243 4.363 4.120 -0.001 0.000 0.263 95 V C 1.167 177.269 176.094 0.012 0.000 1.203 95 V CA 1.183 63.490 62.300 0.013 0.000 1.133 95 V CB -0.208 31.637 31.823 0.037 0.000 0.802 95 V HN 0.489 nan 8.190 nan 0.000 0.459 96 Q N -0.176 119.633 119.800 0.015 0.000 2.494 96 Q HA -0.191 4.149 4.340 -0.001 0.000 0.266 96 Q C -0.075 175.926 176.000 0.000 0.000 1.053 96 Q CA 1.086 56.897 55.803 0.013 0.000 1.029 96 Q CB -1.723 27.021 28.738 0.010 0.000 1.423 96 Q HN 0.741 nan 8.270 nan 0.000 0.516 97 I N 2.378 122.945 120.570 -0.006 0.000 2.331 97 I HA 0.280 4.449 4.170 -0.001 0.000 0.292 97 I C -1.640 174.411 176.117 -0.109 0.000 0.998 97 I CA -2.209 59.061 61.300 -0.049 0.000 1.267 97 I CB 0.872 38.849 38.000 -0.039 0.000 1.386 97 I HN -0.144 nan 8.210 nan 0.000 0.476 98 P HA 0.159 nan 4.420 nan 0.000 0.272 98 P C -1.069 175.740 177.300 -0.818 0.000 1.223 98 P CA 0.138 62.957 63.100 -0.469 0.000 0.784 98 P CB 0.550 31.937 31.700 -0.522 0.000 0.923 99 F N 0.094 119.643 119.950 -0.669 0.000 2.626 99 F HA 0.727 5.253 4.527 -0.001 0.000 0.311 99 F C -1.445 174.295 175.800 -0.100 0.000 1.088 99 F CA -1.499 56.221 58.000 -0.466 0.000 0.949 99 F CB 1.050 39.921 39.000 -0.215 0.000 1.322 99 F HN 0.056 nan 8.300 nan 0.000 0.461 100 I N 1.773 122.490 120.570 0.245 0.000 2.433 100 I HA 0.314 4.483 4.170 -0.001 0.000 0.292 100 I C -0.690 175.570 176.117 0.238 0.000 1.001 100 I CA -0.688 60.706 61.300 0.156 0.000 1.119 100 I CB 1.990 40.123 38.000 0.222 0.000 1.289 100 I HN 0.762 nan 8.210 nan 0.000 0.438 101 E N 6.744 127.034 120.200 0.149 0.000 2.200 101 E HA 0.543 4.893 4.350 -0.001 0.000 0.283 101 E C -1.327 175.263 176.600 -0.016 0.000 1.015 101 E CA -0.502 55.978 56.400 0.134 0.000 0.819 101 E CB 1.097 30.919 29.700 0.202 0.000 1.081 101 E HN 0.418 nan 8.360 nan 0.000 0.397 102 I N 4.329 124.788 120.570 -0.186 0.000 2.465 102 I HA 0.298 4.467 4.170 -0.001 0.000 0.291 102 I C -0.497 175.320 176.117 -0.500 0.000 1.014 102 I CA -0.701 60.417 61.300 -0.305 0.000 1.093 102 I CB 1.621 39.314 38.000 -0.512 0.000 1.267 102 I HN 0.472 nan 8.210 nan 0.000 0.431 103 H N 6.095 125.093 119.070 -0.119 0.000 2.600 103 H HA 0.393 4.948 4.556 -0.001 0.000 0.357 103 H C 0.439 175.734 175.328 -0.055 0.000 1.106 103 H CA -0.589 55.419 56.048 -0.066 0.000 1.193 103 H CB 2.821 32.572 29.762 -0.018 0.000 1.594 103 H HN 0.534 nan 8.280 nan 0.000 0.526 104 L N 1.378 122.653 121.223 0.087 0.000 2.072 104 L HA -0.089 4.250 4.340 -0.001 0.000 0.205 104 L C 1.260 178.186 176.870 0.095 0.000 1.079 104 L CA 0.990 55.882 54.840 0.088 0.000 0.752 104 L CB -0.066 42.065 42.059 0.119 0.000 0.906 104 L HN 0.459 nan 8.230 nan 0.000 0.436 105 S N -1.042 114.724 115.700 0.109 0.000 2.713 105 S HA 0.210 4.679 4.470 -0.001 0.000 0.283 105 S C -0.020 174.618 174.600 0.063 0.000 1.161 105 S CA -0.837 57.414 58.200 0.086 0.000 0.999 105 S CB 1.313 64.567 63.200 0.090 0.000 1.039 105 S HN 0.118 nan 8.310 nan 0.000 0.548 106 N N 1.109 119.833 118.700 0.039 0.000 2.415 106 N HA 0.121 4.860 4.740 -0.001 0.000 0.250 106 N C 0.952 176.472 175.510 0.015 0.000 1.127 106 N CA -0.263 52.791 53.050 0.007 0.000 0.945 106 N CB 0.321 38.813 38.487 0.008 0.000 1.196 106 N HN 0.490 nan 8.380 nan 0.000 0.499 107 V N 3.535 123.437 119.914 -0.020 0.000 2.469 107 V HA -0.207 3.912 4.120 -0.001 0.000 0.251 107 V C 1.632 177.830 176.094 0.174 0.000 1.064 107 V CA 1.582 63.894 62.300 0.019 0.000 1.066 107 V CB -0.832 30.940 31.823 -0.085 0.000 0.667 107 V HN 0.766 nan 8.190 nan 0.000 0.461 108 H N -0.479 118.564 119.070 -0.046 0.000 2.555 108 H HA 0.193 4.748 4.556 -0.001 0.000 0.269 108 H C 1.966 177.266 175.328 -0.046 0.000 0.988 108 H CA 0.509 56.486 56.048 -0.119 0.000 1.178 108 H CB 0.265 29.891 29.762 -0.227 0.000 1.373 108 H HN 0.483 nan 8.280 nan 0.000 0.588 109 A N 0.777 123.660 122.820 0.105 0.000 2.379 109 A HA 0.143 4.462 4.320 -0.001 0.000 0.236 109 A C 1.131 178.742 177.584 0.045 0.000 1.272 109 A CA -0.174 51.899 52.037 0.060 0.000 0.886 109 A CB 0.088 19.111 19.000 0.038 0.000 0.962 109 A HN 0.220 nan 8.150 nan 0.000 0.504 110 R N -0.439 120.087 120.500 0.043 0.000 3.310 110 R HA 0.465 4.804 4.340 -0.001 0.000 0.214 110 R C -0.704 175.508 176.300 -0.146 0.000 1.680 110 R CA -0.938 55.130 56.100 -0.054 0.000 0.927 110 R CB -0.064 30.178 30.300 -0.096 0.000 2.186 110 R HN 0.184 nan 8.270 nan 0.000 0.538 111 E N 1.798 121.786 120.200 -0.355 0.000 2.415 111 E HA 0.010 4.360 4.350 -0.001 0.000 0.262 111 E C -1.907 174.261 176.600 -0.720 0.000 1.038 111 E CA -0.975 55.125 56.400 -0.499 0.000 0.921 111 E CB 0.294 29.536 29.700 -0.763 0.000 0.950 111 E HN 0.226 nan 8.360 nan 0.000 0.438 112 P HA -0.170 nan 4.420 nan 0.000 0.218 112 P C 0.848 177.666 177.300 -0.802 0.000 1.148 112 P CA 0.958 63.479 63.100 -0.964 0.000 0.822 112 P CB -0.046 31.433 31.700 -0.369 0.000 0.784 113 F N 0.054 119.761 119.950 -0.406 0.000 2.250 113 F HA -0.090 4.436 4.527 -0.001 0.000 0.301 113 F C 1.644 177.222 175.800 -0.370 0.000 1.077 113 F CA 0.926 58.747 58.000 -0.298 0.000 1.348 113 F CB -1.421 37.456 39.000 -0.206 0.000 1.040 113 F HN -0.220 nan 8.300 nan 0.000 0.509 114 R N -0.103 119.894 120.500 -0.839 0.000 2.307 114 R HA 0.003 4.342 4.340 -0.001 0.000 0.199 114 R C 1.391 177.644 176.300 -0.079 0.000 1.000 114 R CA 0.918 56.583 56.100 -0.725 0.000 1.023 114 R CB -0.772 29.152 30.300 -0.626 0.000 0.908 114 R HN 0.593 nan 8.270 nan 0.000 0.473 115 H N -1.755 117.228 119.070 -0.146 0.000 2.529 115 H HA -0.030 4.525 4.556 -0.001 0.000 0.277 115 H C 0.369 175.714 175.328 0.028 0.000 0.999 115 H CA -0.066 55.908 56.048 -0.124 0.000 1.256 115 H CB 0.067 29.662 29.762 -0.278 0.000 1.402 115 H HN 0.180 nan 8.280 nan 0.000 0.566 116 H N 0.731 119.866 119.070 0.109 0.000 2.646 116 H HA 0.293 4.849 4.556 -0.001 0.000 0.325 116 H C -0.602 174.812 175.328 0.143 0.000 1.075 116 H CA -0.332 55.755 56.048 0.066 0.000 1.421 116 H CB 1.020 30.774 29.762 -0.012 0.000 1.461 116 H HN 0.027 nan 8.280 nan 0.000 0.525 117 S N 3.829 119.109 115.700 -0.699 0.000 2.540 117 S HA 0.206 4.675 4.470 -0.001 0.000 0.275 117 S C -0.715 173.527 174.600 -0.596 0.000 1.123 117 S CA -0.693 57.260 58.200 -0.411 0.000 0.907 117 S CB 0.536 63.686 63.200 -0.083 0.000 1.081 117 S HN 0.663 nan 8.310 nan 0.000 0.476 118 Y N 3.449 123.692 120.300 -0.094 0.000 2.466 118 Y HA 0.406 4.955 4.550 -0.001 0.000 0.272 118 Y C 1.206 177.136 175.900 0.050 0.000 1.169 118 Y CA 0.224 58.327 58.100 0.006 0.000 1.285 118 Y CB 0.161 38.675 38.460 0.089 0.000 1.078 118 Y HN 0.530 nan 8.280 nan 0.000 0.523 119 L N -2.815 118.518 121.223 0.184 0.000 2.653 119 L HA 0.061 4.401 4.340 -0.001 0.000 0.230 119 L C 2.011 179.039 176.870 0.263 0.000 1.055 119 L CA 0.294 55.296 54.840 0.270 0.000 0.880 119 L CB -0.195 42.023 42.059 0.265 0.000 1.195 119 L HN -0.149 nan 8.230 nan 0.000 0.492 120 S N 0.918 116.702 115.700 0.139 0.000 2.419 120 S HA -0.167 4.303 4.470 -0.001 0.000 0.235 120 S C 1.475 176.088 174.600 0.023 0.000 1.019 120 S CA 1.678 59.924 58.200 0.077 0.000 0.982 120 S CB -0.333 62.899 63.200 0.054 0.000 0.789 120 S HN 0.585 nan 8.310 nan 0.000 0.490 121 D N 1.832 122.252 120.400 0.033 0.000 2.323 121 D HA -0.058 4.582 4.640 -0.001 0.000 0.209 121 D C 1.528 177.832 176.300 0.006 0.000 0.973 121 D CA 0.489 54.498 54.000 0.014 0.000 0.874 121 D CB -0.340 40.475 40.800 0.024 0.000 0.930 121 D HN 0.655 nan 8.370 nan 0.000 0.521 122 I N -3.085 117.507 120.570 0.036 0.000 4.018 122 I HA 0.455 4.624 4.170 -0.001 0.000 0.337 122 I C 0.905 176.891 176.117 -0.218 0.000 1.327 122 I CA -0.725 60.588 61.300 0.021 0.000 1.100 122 I CB 0.365 38.461 38.000 0.160 0.000 1.025 122 I HN -0.107 nan 8.210 nan 0.000 0.396 123 A N 1.196 123.748 122.820 -0.447 0.000 2.366 123 A HA 0.401 4.720 4.320 -0.001 0.000 0.249 123 A C 1.363 178.624 177.584 -0.540 0.000 1.084 123 A CA -0.217 51.178 52.037 -1.071 0.000 0.794 123 A CB 0.729 19.288 19.000 -0.734 0.000 1.034 123 A HN 0.099 nan 8.150 nan 0.000 0.491 124 V N 1.395 121.007 119.914 -0.504 0.000 2.295 124 V HA 0.102 4.221 4.120 -0.001 0.000 0.246 124 V C 1.472 177.483 176.094 -0.139 0.000 1.049 124 V CA 2.231 64.408 62.300 -0.205 0.000 1.024 124 V CB -1.131 30.665 31.823 -0.045 0.000 0.648 124 V HN 1.228 nan 8.190 nan 0.000 0.447 125 G N -2.008 106.706 108.800 -0.143 0.000 2.600 125 G HA2 0.565 4.525 3.960 -0.001 0.000 0.293 125 G HA3 0.565 4.525 3.960 -0.001 0.000 0.293 125 G C -2.060 172.802 174.900 -0.064 0.000 1.408 125 G CA -0.255 44.796 45.100 -0.081 0.000 0.782 125 G HN -0.022 nan 8.290 nan 0.000 0.482 126 V N 0.233 120.128 119.914 -0.032 0.000 2.760 126 V HA 0.622 4.741 4.120 -0.001 0.000 0.309 126 V C -0.671 175.421 176.094 -0.003 0.000 1.077 126 V CA -0.553 61.746 62.300 -0.002 0.000 0.910 126 V CB 1.839 33.666 31.823 0.007 0.000 1.008 126 V HN 0.665 nan 8.190 nan 0.000 0.424 127 I N 4.219 124.795 120.570 0.011 0.000 2.466 127 I HA 0.671 4.841 4.170 -0.001 0.000 0.289 127 I C -0.417 175.715 176.117 0.024 0.000 1.026 127 I CA -0.409 60.900 61.300 0.014 0.000 1.078 127 I CB 1.828 39.850 38.000 0.036 0.000 1.249 127 I HN 0.865 nan 8.210 nan 0.000 0.429 128 C N 2.240 121.549 119.300 0.017 0.000 2.898 128 C HA 0.910 5.369 4.460 -0.001 0.000 0.304 128 C C 1.073 176.077 174.990 0.023 0.000 1.237 128 C CA 0.184 59.223 59.018 0.035 0.000 1.529 128 C CB 0.999 28.735 27.740 -0.006 0.000 2.021 128 C HN 1.191 nan 8.230 nan 0.000 0.474 129 G N 1.286 110.112 108.800 0.043 0.000 2.184 129 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.264 129 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.264 129 G C 0.149 175.084 174.900 0.058 0.000 0.975 129 G CA 0.582 45.707 45.100 0.043 0.000 0.642 129 G HN 1.154 nan 8.290 nan 0.000 0.536 130 L N 0.561 121.828 121.223 0.074 0.000 2.700 130 L HA 0.454 4.793 4.340 -0.001 0.000 0.234 130 L C 1.878 178.799 176.870 0.084 0.000 1.156 130 L CA 0.148 55.051 54.840 0.105 0.000 0.946 130 L CB -0.475 41.697 42.059 0.189 0.000 1.216 130 L HN 0.866 nan 8.230 nan 0.000 0.493 131 G N 1.050 109.894 108.800 0.073 0.000 2.575 131 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.267 131 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.267 131 G C 0.944 175.900 174.900 0.093 0.000 1.264 131 G CA 0.259 45.407 45.100 0.080 0.000 0.935 131 G HN 0.284 nan 8.290 nan 0.000 0.568 132 A N -1.328 121.551 122.820 0.099 0.000 1.978 132 A HA -0.033 4.286 4.320 -0.001 0.000 0.220 132 A C 2.037 179.644 177.584 0.038 0.000 1.170 132 A CA 2.582 54.700 52.037 0.135 0.000 0.636 132 A CB -0.592 18.425 19.000 0.029 0.000 0.810 132 A HN 0.723 nan 8.150 nan 0.000 0.448 133 D N -0.193 120.136 120.400 -0.119 0.000 2.190 133 D HA -0.123 4.517 4.640 -0.001 0.000 0.200 133 D C 2.016 177.951 176.300 -0.609 0.000 0.992 133 D CA 1.355 55.073 54.000 -0.470 0.000 0.854 133 D CB -0.681 39.824 40.800 -0.492 0.000 0.936 133 D HN 0.469 nan 8.370 nan 0.000 0.462 134 G N -0.422 108.277 108.800 -0.168 0.000 2.442 134 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.219 134 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.219 134 G C 1.386 176.231 174.900 -0.093 0.000 1.141 134 G CA 0.625 45.700 45.100 -0.040 0.000 0.763 134 G HN 0.323 nan 8.290 nan 0.000 0.554 135 Y N 0.644 120.879 120.300 -0.109 0.000 2.200 135 Y HA -0.107 4.442 4.550 -0.001 0.000 0.290 135 Y C 2.828 178.663 175.900 -0.107 0.000 1.137 135 Y CA 1.228 59.281 58.100 -0.079 0.000 1.163 135 Y CB -0.263 38.149 38.460 -0.081 0.000 0.988 135 Y HN 0.219 nan 8.280 nan 0.000 0.518 136 N N 0.448 119.108 118.700 -0.067 0.000 2.084 136 N HA -0.199 4.541 4.740 -0.001 0.000 0.190 136 N C 1.496 176.974 175.510 -0.054 0.000 1.030 136 N CA 1.735 54.697 53.050 -0.147 0.000 0.849 136 N CB -0.532 37.756 38.487 -0.331 0.000 1.012 136 N HN 0.177 nan 8.380 nan 0.000 0.423 137 F N 1.129 121.089 119.950 0.017 0.000 2.146 137 F HA 0.132 4.658 4.527 -0.001 0.000 0.298 137 F C 2.569 178.348 175.800 -0.034 0.000 1.096 137 F CA 0.719 58.712 58.000 -0.013 0.000 1.275 137 F CB -1.329 37.661 39.000 -0.017 0.000 1.008 137 F HN 0.104 nan 8.300 nan 0.000 0.480 138 A N 0.167 123.069 122.820 0.137 0.000 1.902 138 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 138 A C 2.193 179.767 177.584 -0.015 0.000 1.181 138 A CA 1.575 53.642 52.037 0.051 0.000 0.623 138 A CB -1.152 17.872 19.000 0.040 0.000 0.818 138 A HN 0.332 nan 8.150 nan 0.000 0.443 139 L N 0.003 121.232 121.223 0.009 0.000 2.017 139 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 139 L C 2.495 179.322 176.870 -0.071 0.000 1.073 139 L CA 2.423 57.244 54.840 -0.031 0.000 0.745 139 L CB -0.837 41.230 42.059 0.013 0.000 0.894 139 L HN 0.528 nan 8.230 nan 0.000 0.432 140 Q N -0.611 119.182 119.800 -0.012 0.000 2.050 140 Q HA -0.201 4.139 4.340 -0.001 0.000 0.202 140 Q C 2.272 178.225 176.000 -0.079 0.000 0.980 140 Q CA 1.724 57.519 55.803 -0.014 0.000 0.840 140 Q CB -0.468 28.307 28.738 0.061 0.000 0.898 140 Q HN 0.697 nan 8.270 nan 0.000 0.424 141 A N 1.318 124.088 122.820 -0.083 0.000 1.908 141 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 141 A C 2.338 179.742 177.584 -0.300 0.000 1.181 141 A CA 1.776 53.730 52.037 -0.140 0.000 0.627 141 A CB -0.895 18.051 19.000 -0.091 0.000 0.818 141 A HN 0.416 nan 8.150 nan 0.000 0.445 142 A N -0.689 121.839 122.820 -0.487 0.000 1.877 142 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 142 A C 2.250 179.463 177.584 -0.620 0.000 1.186 142 A CA 1.873 53.329 52.037 -0.969 0.000 0.620 142 A CB -0.988 17.301 19.000 -1.185 0.000 0.822 142 A HN 0.418 nan 8.150 nan 0.000 0.443 143 V N 0.933 120.618 119.914 -0.382 0.000 2.343 143 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 143 V C 2.292 178.243 176.094 -0.238 0.000 1.051 143 V CA 2.122 64.246 62.300 -0.293 0.000 1.036 143 V CB -1.046 30.711 31.823 -0.109 0.000 0.654 143 V HN 0.543 nan 8.190 nan 0.000 0.451 144 N N 0.277 118.872 118.700 -0.173 0.000 2.104 144 N HA -0.198 4.541 4.740 -0.001 0.000 0.190 144 N C 1.950 177.382 175.510 -0.130 0.000 1.024 144 N CA 1.649 54.630 53.050 -0.114 0.000 0.853 144 N CB -0.484 37.951 38.487 -0.086 0.000 1.008 144 N HN 0.484 nan 8.380 nan 0.000 0.424 145 R N 0.869 121.259 120.500 -0.183 0.000 2.066 145 R HA 0.009 4.349 4.340 -0.001 0.000 0.232 145 R C 2.028 178.237 176.300 -0.152 0.000 1.131 145 R CA 0.914 56.932 56.100 -0.136 0.000 0.955 145 R CB -0.324 29.904 30.300 -0.120 0.000 0.851 145 R HN 0.178 nan 8.270 nan 0.000 0.432 146 L N 0.534 121.572 121.223 -0.308 0.000 2.201 146 L HA -0.069 4.270 4.340 -0.001 0.000 0.212 146 L C 2.278 178.996 176.870 -0.252 0.000 1.105 146 L CA 0.981 55.558 54.840 -0.438 0.000 0.775 146 L CB -0.125 41.269 42.059 -1.108 0.000 0.913 146 L HN 0.182 nan 8.230 nan 0.000 0.440 147 S N -0.975 114.635 115.700 -0.149 0.000 2.481 147 S HA -0.013 4.456 4.470 -0.001 0.000 0.231 147 S C 0.956 175.598 174.600 0.069 0.000 0.996 147 S CA 0.546 58.796 58.200 0.084 0.000 0.942 147 S CB -0.038 63.209 63.200 0.079 0.000 0.768 147 S HN 0.322 nan 8.310 nan 0.000 0.520 148 K N 0.000 120.411 120.400 0.019 0.000 2.780 148 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 148 K CA 0.000 56.301 56.287 0.024 0.000 0.838 148 K CB 0.000 32.502 32.500 0.004 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543