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 3er6_1_F DATA FIRST_RESID 7 DATA SEQUENCE KNLRVVALAP TGRYFASIIS SLEILETAAE FAEFQGFMTH VVTPNNRPLI DATA SEQUENCE GRGGISVQPT AQWQSFDFTN ILIIGSIGDP LESLDKIDPA LFDWIRELHL DATA SEQUENCE KGSKIVAIDT GIFVVAKAGL LQQNKAVMHS YFAHLFGELF PEIMLMTEQK DATA SEQUENCE ALIDGNVYLS SGPYSHSSVM LEIVEEYFGK HTRNLGNQFL ST 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.758 176.600 0.263 0.000 0.988 7 K CA 0.000 56.452 56.287 0.275 0.000 0.838 7 K CB 0.000 32.582 32.500 0.137 0.000 1.064 8 N N -0.724 118.165 118.700 0.315 0.000 2.225 8 N HA 0.820 5.558 4.740 -0.003 0.000 0.298 8 N C -1.485 174.237 175.510 0.354 0.000 1.076 8 N CA -0.477 52.752 53.050 0.297 0.000 0.792 8 N CB 2.420 41.011 38.487 0.173 0.000 1.498 8 N HN 0.219 nan 8.380 nan 0.000 0.474 9 L N 1.038 122.466 121.223 0.341 0.000 2.431 9 L HA 0.563 4.901 4.340 -0.003 0.000 0.266 9 L C -0.658 176.147 176.870 -0.108 0.000 0.978 9 L CA -0.695 54.214 54.840 0.115 0.000 0.822 9 L CB 2.429 44.533 42.059 0.075 0.000 1.310 9 L HN 0.384 nan 8.230 nan 0.000 0.409 10 R N 2.169 122.593 120.500 -0.127 0.000 2.494 10 R HA 0.786 5.124 4.340 -0.003 0.000 0.305 10 R C -1.747 174.389 176.300 -0.273 0.000 0.959 10 R CA -0.508 55.492 56.100 -0.167 0.000 0.864 10 R CB 2.061 32.330 30.300 -0.052 0.000 1.159 10 R HN 0.411 nan 8.270 nan 0.000 0.446 11 V N 4.807 124.528 119.914 -0.322 0.000 2.540 11 V HA 0.436 4.554 4.120 -0.003 0.000 0.302 11 V C -0.574 175.407 176.094 -0.188 0.000 1.035 11 V CA -0.786 61.360 62.300 -0.256 0.000 0.873 11 V CB 1.907 33.574 31.823 -0.260 0.000 0.992 11 V HN 0.508 nan 8.190 nan 0.000 0.428 12 V N 3.548 123.334 119.914 -0.214 0.000 2.495 12 V HA 0.828 4.946 4.120 -0.003 0.000 0.298 12 V C 0.171 176.210 176.094 -0.091 0.000 1.031 12 V CA -0.466 61.691 62.300 -0.239 0.000 0.871 12 V CB 1.846 33.411 31.823 -0.431 0.000 0.988 12 V HN 0.999 nan 8.190 nan 0.000 0.432 13 A N 5.193 127.999 122.820 -0.022 0.000 2.310 13 A HA 0.757 5.075 4.320 -0.003 0.000 0.304 13 A C -1.015 176.607 177.584 0.062 0.000 1.231 13 A CA -0.476 51.574 52.037 0.021 0.000 0.799 13 A CB 0.890 19.908 19.000 0.031 0.000 1.162 13 A HN 0.829 nan 8.150 nan 0.000 0.486 14 L N 3.196 124.461 121.223 0.071 0.000 2.281 14 L HA 0.670 5.008 4.340 -0.003 0.000 0.285 14 L C 0.313 177.217 176.870 0.056 0.000 1.074 14 L CA 0.187 55.071 54.840 0.072 0.000 0.817 14 L CB 1.112 43.223 42.059 0.086 0.000 1.168 14 L HN 0.716 nan 8.230 nan 0.000 0.434 15 A N 6.826 129.681 122.820 0.059 0.000 2.394 15 A HA 0.618 4.936 4.320 -0.003 0.000 0.333 15 A C -2.045 175.567 177.584 0.047 0.000 1.397 15 A CA -1.142 50.944 52.037 0.081 0.000 0.884 15 A CB 0.308 19.371 19.000 0.105 0.000 1.147 15 A HN 0.717 nan 8.150 nan 0.000 0.505 16 P HA -0.021 nan 4.420 nan 0.000 0.221 16 P C 0.610 177.929 177.300 0.032 0.000 1.150 16 P CA 1.453 64.564 63.100 0.018 0.000 0.800 16 P CB 0.427 32.137 31.700 0.017 0.000 0.787 17 T N -2.578 112.022 114.554 0.076 0.000 2.952 17 T HA 0.491 4.839 4.350 -0.003 0.000 0.305 17 T C 1.177 175.931 174.700 0.091 0.000 1.064 17 T CA -0.381 61.762 62.100 0.072 0.000 1.008 17 T CB 1.089 70.022 68.868 0.108 0.000 1.078 17 T HN -0.061 nan 8.240 nan 0.000 0.459 18 G N 3.011 111.810 108.800 -0.003 0.000 2.498 18 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.219 18 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.219 18 G C 1.512 176.481 174.900 0.116 0.000 1.119 18 G CA 0.230 45.325 45.100 -0.009 0.000 0.766 18 G HN 0.642 nan 8.290 nan 0.000 0.552 19 R N -0.462 120.041 120.500 0.006 0.000 2.120 19 R HA -0.043 4.295 4.340 -0.003 0.000 0.234 19 R C -0.177 175.808 176.300 -0.525 0.000 1.123 19 R CA 0.695 56.647 56.100 -0.247 0.000 0.975 19 R CB -0.387 29.780 30.300 -0.222 0.000 0.866 19 R HN 0.483 nan 8.270 nan 0.000 0.446 20 Y N -0.340 120.098 120.300 0.231 0.000 2.517 20 Y HA 0.132 4.680 4.550 -0.004 0.000 0.346 20 Y C 0.118 176.176 175.900 0.262 0.000 1.113 20 Y CA -1.056 57.170 58.100 0.210 0.000 1.295 20 Y CB 0.283 38.827 38.460 0.140 0.000 1.094 20 Y HN -0.019 nan 8.280 nan 0.000 0.608 21 F N -1.579 118.477 119.950 0.177 0.000 2.767 21 F HA 0.550 5.075 4.527 -0.003 0.000 0.323 21 F C 1.495 177.390 175.800 0.158 0.000 1.091 21 F CA 0.249 58.333 58.000 0.141 0.000 1.192 21 F CB -0.103 38.949 39.000 0.086 0.000 1.056 21 F HN 0.222 nan 8.300 nan 0.000 0.571 22 A N 1.602 124.194 122.820 -0.379 0.000 1.903 22 A HA -0.270 4.048 4.320 -0.003 0.000 0.219 22 A C 2.458 180.061 177.584 0.031 0.000 1.191 22 A CA 2.861 54.740 52.037 -0.262 0.000 0.638 22 A CB -1.413 17.545 19.000 -0.071 0.000 0.823 22 A HN 0.607 nan 8.150 nan 0.000 0.451 23 S N -0.571 115.243 115.700 0.191 0.000 2.423 23 S HA -0.066 4.402 4.470 -0.003 0.000 0.231 23 S C 1.817 176.483 174.600 0.110 0.000 1.014 23 S CA 1.118 59.448 58.200 0.218 0.000 0.965 23 S CB -0.458 62.880 63.200 0.231 0.000 0.785 23 S HN 0.365 nan 8.310 nan 0.000 0.495 24 I N 2.214 122.845 120.570 0.102 0.000 2.179 24 I HA -0.113 4.055 4.170 -0.003 0.000 0.242 24 I C 2.361 178.543 176.117 0.108 0.000 1.088 24 I CA 1.115 62.477 61.300 0.102 0.000 1.357 24 I CB -0.979 37.118 38.000 0.162 0.000 1.051 24 I HN 0.298 nan 8.210 nan 0.000 0.409 25 I N 1.027 121.661 120.570 0.105 0.000 2.179 25 I HA -0.258 3.910 4.170 -0.003 0.000 0.242 25 I C 2.873 179.042 176.117 0.086 0.000 1.088 25 I CA 1.804 63.159 61.300 0.092 0.000 1.357 25 I CB -1.738 36.286 38.000 0.040 0.000 1.051 25 I HN 0.277 nan 8.210 nan 0.000 0.409 26 S N 0.665 116.418 115.700 0.088 0.000 2.383 26 S HA -0.166 4.302 4.470 -0.003 0.000 0.229 26 S C 2.156 176.838 174.600 0.137 0.000 1.030 26 S CA 1.637 59.908 58.200 0.119 0.000 1.002 26 S CB -0.778 62.508 63.200 0.144 0.000 0.829 26 S HN 0.390 nan 8.310 nan 0.000 0.467 27 S N 2.288 118.064 115.700 0.126 0.000 2.368 27 S HA 0.083 4.551 4.470 -0.003 0.000 0.225 27 S C 1.840 176.507 174.600 0.112 0.000 1.030 27 S CA 1.453 59.721 58.200 0.114 0.000 0.999 27 S CB -0.611 62.628 63.200 0.066 0.000 0.844 27 S HN 0.470 nan 8.310 nan 0.000 0.459 28 L N 1.169 122.454 121.223 0.102 0.000 2.093 28 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 28 L C 2.553 179.480 176.870 0.094 0.000 1.085 28 L CA 1.244 56.148 54.840 0.107 0.000 0.755 28 L CB -0.664 41.448 42.059 0.088 0.000 0.904 28 L HN 0.364 nan 8.230 nan 0.000 0.435 29 E N 0.485 120.737 120.200 0.086 0.000 2.058 29 E HA -0.238 4.110 4.350 -0.003 0.000 0.194 29 E C 2.255 178.880 176.600 0.041 0.000 0.997 29 E CA 1.370 57.809 56.400 0.065 0.000 0.801 29 E CB -0.124 29.642 29.700 0.110 0.000 0.746 29 E HN 0.465 nan 8.360 nan 0.000 0.450 30 I N 0.849 121.491 120.570 0.119 0.000 2.179 30 I HA -0.284 3.884 4.170 -0.003 0.000 0.242 30 I C 2.347 178.473 176.117 0.016 0.000 1.088 30 I CA 1.050 62.428 61.300 0.130 0.000 1.357 30 I CB -0.187 37.936 38.000 0.206 0.000 1.051 30 I HN 0.098 nan 8.210 nan 0.000 0.409 31 L N 0.071 121.330 121.223 0.060 0.000 2.093 31 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 31 L C 2.484 179.249 176.870 -0.175 0.000 1.085 31 L CA 1.354 56.222 54.840 0.048 0.000 0.755 31 L CB -0.550 41.653 42.059 0.240 0.000 0.904 31 L HN 0.252 nan 8.230 nan 0.000 0.435 32 E N -0.486 119.668 120.200 -0.077 0.000 2.107 32 E HA -0.148 4.200 4.350 -0.003 0.000 0.191 32 E C 2.115 178.486 176.600 -0.382 0.000 0.982 32 E CA 1.560 57.854 56.400 -0.177 0.000 0.809 32 E CB -0.050 29.655 29.700 0.009 0.000 0.756 32 E HN 0.441 nan 8.360 nan 0.000 0.459 33 T N 1.135 115.428 114.554 -0.434 0.000 2.788 33 T HA -0.167 4.180 4.350 -0.003 0.000 0.268 33 T C 1.998 176.089 174.700 -1.015 0.000 1.044 33 T CA 1.212 62.847 62.100 -0.775 0.000 1.139 33 T CB -0.186 68.094 68.868 -0.981 0.000 0.867 33 T HN 0.230 nan 8.240 nan 0.000 0.454 34 A N 1.543 123.985 122.820 -0.629 0.000 1.877 34 A HA 0.136 4.454 4.320 -0.003 0.000 0.216 34 A C 2.677 179.840 177.584 -0.701 0.000 1.186 34 A CA 1.853 53.627 52.037 -0.439 0.000 0.620 34 A CB -1.170 17.779 19.000 -0.085 0.000 0.822 34 A HN 0.509 nan 8.150 nan 0.000 0.443 35 A N -0.136 122.152 122.820 -0.887 0.000 1.940 35 A HA -0.194 4.124 4.320 -0.003 0.000 0.219 35 A C 1.886 179.122 177.584 -0.579 0.000 1.176 35 A CA 1.785 53.189 52.037 -1.055 0.000 0.631 35 A CB -0.555 17.870 19.000 -0.958 0.000 0.814 35 A HN 0.660 nan 8.150 nan 0.000 0.446 36 E N -0.986 118.916 120.200 -0.496 0.000 2.077 36 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 36 E C 1.657 178.121 176.600 -0.227 0.000 0.989 36 E CA 1.259 57.449 56.400 -0.349 0.000 0.800 36 E CB -0.317 29.145 29.700 -0.397 0.000 0.746 36 E HN 0.624 nan 8.360 nan 0.000 0.452 37 F N 0.784 120.573 119.950 -0.268 0.000 2.202 37 F HA -0.098 4.429 4.527 -0.001 0.000 0.301 37 F C 2.314 177.998 175.800 -0.194 0.000 1.082 37 F CA 0.916 58.795 58.000 -0.202 0.000 1.313 37 F CB -0.875 38.014 39.000 -0.184 0.000 1.024 37 F HN 0.001 nan 8.300 nan 0.000 0.495 38 A N -0.592 122.153 122.820 -0.125 0.000 2.206 38 A HA -0.021 4.297 4.320 -0.003 0.000 0.211 38 A C 0.988 178.539 177.584 -0.055 0.000 1.158 38 A CA 0.579 52.516 52.037 -0.167 0.000 0.761 38 A CB -0.723 17.915 19.000 -0.603 0.000 0.801 38 A HN 0.473 nan 8.150 nan 0.000 0.473 39 E N -2.550 117.617 120.200 -0.054 0.000 2.476 39 E HA -0.242 4.106 4.350 -0.003 0.000 0.251 39 E C -0.517 176.120 176.600 0.062 0.000 1.130 39 E CA 0.411 56.809 56.400 -0.004 0.000 0.736 39 E CB -1.915 27.797 29.700 0.019 0.000 1.298 39 E HN 0.614 nan 8.360 nan 0.000 0.400 40 F N 0.350 120.216 119.950 -0.141 0.000 2.405 40 F HA 0.376 4.900 4.527 -0.004 0.000 0.355 40 F C 1.218 177.021 175.800 0.004 0.000 1.121 40 F CA 0.628 58.608 58.000 -0.035 0.000 1.112 40 F CB 0.889 39.875 39.000 -0.023 0.000 1.126 40 F HN -0.001 nan 8.300 nan 0.000 0.481 41 Q N 3.827 123.317 119.800 -0.516 0.000 2.402 41 Q HA 0.231 4.569 4.340 -0.003 0.000 0.206 41 Q C 1.398 177.132 176.000 -0.442 0.000 0.919 41 Q CA 0.749 56.335 55.803 -0.362 0.000 0.923 41 Q CB -0.212 28.399 28.738 -0.211 0.000 1.048 41 Q HN 0.911 nan 8.270 nan 0.000 0.515 42 G N -0.557 107.695 108.800 -0.914 0.000 3.702 42 G HA2 0.428 4.386 3.960 -0.003 0.000 0.288 42 G HA3 0.428 4.386 3.960 -0.003 0.000 0.288 42 G C -0.477 174.411 174.900 -0.020 0.000 1.193 42 G CA -0.378 44.473 45.100 -0.414 0.000 0.952 42 G HN 0.339 nan 8.290 nan 0.000 0.544 43 F N 1.653 121.586 119.950 -0.028 0.000 2.411 43 F HA 0.698 5.224 4.527 -0.002 0.000 0.355 43 F C 0.129 175.977 175.800 0.079 0.000 1.117 43 F CA -0.920 57.232 58.000 0.254 0.000 1.139 43 F CB 1.012 40.237 39.000 0.375 0.000 1.120 43 F HN -0.113 nan 8.300 nan 0.000 0.493 44 M N 5.606 125.050 119.600 -0.259 0.000 2.326 44 M HA 0.390 4.868 4.480 -0.003 0.000 0.306 44 M C -0.524 175.524 176.300 -0.421 0.000 1.054 44 M CA -0.692 54.472 55.300 -0.226 0.000 0.922 44 M CB 2.452 35.015 32.600 -0.062 0.000 1.632 44 M HN 0.630 nan 8.290 nan 0.000 0.436 45 T N -1.862 112.427 114.554 -0.441 0.000 2.924 45 T HA 0.656 5.004 4.350 -0.003 0.000 0.291 45 T C -0.914 173.427 174.700 -0.599 0.000 1.045 45 T CA -0.791 61.071 62.100 -0.397 0.000 1.015 45 T CB 1.669 70.437 68.868 -0.168 0.000 1.103 45 T HN 0.715 nan 8.240 nan 0.000 0.496 46 H N 0.401 119.415 119.070 -0.094 0.000 3.181 46 H HA 0.385 4.940 4.556 -0.003 0.000 0.331 46 H C -1.006 174.301 175.328 -0.034 0.000 0.988 46 H CA -0.532 55.495 56.048 -0.035 0.000 1.449 46 H CB 1.698 31.425 29.762 -0.059 0.000 1.749 46 H HN 0.488 nan 8.280 nan 0.000 0.501 47 V N 4.163 124.148 119.914 0.119 0.000 2.583 47 V HA 0.224 4.342 4.120 -0.003 0.000 0.287 47 V C 0.599 176.771 176.094 0.130 0.000 1.051 47 V CA -0.348 62.014 62.300 0.103 0.000 1.010 47 V CB 1.233 33.111 31.823 0.093 0.000 0.988 47 V HN 0.550 nan 8.190 nan 0.000 0.478 48 V N 1.832 121.817 119.914 0.118 0.000 3.007 48 V HA 0.947 5.065 4.120 -0.003 0.000 0.311 48 V C -0.323 175.824 176.094 0.089 0.000 1.120 48 V CA -0.503 61.879 62.300 0.137 0.000 0.980 48 V CB 2.114 34.062 31.823 0.208 0.000 1.033 48 V HN 0.879 nan 8.190 nan 0.000 0.429 49 T N -0.673 113.931 114.554 0.084 0.000 2.932 49 T HA 0.673 5.021 4.350 -0.003 0.000 0.289 49 T C -2.280 172.459 174.700 0.066 0.000 1.039 49 T CA -2.049 60.075 62.100 0.041 0.000 1.024 49 T CB 2.004 70.879 68.868 0.012 0.000 1.090 49 T HN 0.465 nan 8.240 nan 0.000 0.496 50 P HA -0.040 nan 4.420 nan 0.000 0.218 50 P C 0.923 178.294 177.300 0.117 0.000 1.149 50 P CA 0.924 63.972 63.100 -0.087 0.000 0.817 50 P CB -0.001 31.627 31.700 -0.120 0.000 0.785 51 N N -2.198 116.557 118.700 0.092 0.000 2.203 51 N HA 0.026 4.764 4.740 -0.003 0.000 0.207 51 N C -0.055 175.494 175.510 0.065 0.000 1.130 51 N CA -0.214 52.894 53.050 0.096 0.000 0.861 51 N CB -1.203 37.306 38.487 0.038 0.000 1.005 51 N HN -0.109 nan 8.380 nan 0.000 0.507 52 N N 0.284 119.034 118.700 0.084 0.000 2.708 52 N HA -0.170 4.568 4.740 -0.003 0.000 0.251 52 N C -0.886 174.622 175.510 -0.003 0.000 1.123 52 N CA 0.706 53.772 53.050 0.028 0.000 0.739 52 N CB -0.712 37.750 38.487 -0.042 0.000 1.113 52 N HN 0.471 nan 8.380 nan 0.000 0.561 53 R N 0.107 120.606 120.500 -0.003 0.000 2.674 53 R HA 0.538 4.876 4.340 -0.003 0.000 0.266 53 R C -2.124 174.157 176.300 -0.031 0.000 1.016 53 R CA -1.619 54.469 56.100 -0.019 0.000 1.062 53 R CB 0.056 30.344 30.300 -0.019 0.000 1.142 53 R HN -0.063 nan 8.270 nan 0.000 0.517 54 P HA 0.111 nan 4.420 nan 0.000 0.270 54 P C -0.256 176.988 177.300 -0.094 0.000 1.223 54 P CA -0.056 63.005 63.100 -0.066 0.000 0.785 54 P CB 0.437 32.102 31.700 -0.059 0.000 0.923 55 L N 2.245 123.372 121.223 -0.160 0.000 2.326 55 L HA 0.305 4.643 4.340 -0.003 0.000 0.278 55 L C 0.391 177.140 176.870 -0.201 0.000 1.092 55 L CA -0.623 54.084 54.840 -0.221 0.000 0.810 55 L CB 0.339 42.134 42.059 -0.441 0.000 1.153 55 L HN 0.183 nan 8.230 nan 0.000 0.439 56 I N 3.032 123.520 120.570 -0.137 0.000 2.306 56 I HA 0.274 4.442 4.170 -0.003 0.000 0.288 56 I C 0.820 176.891 176.117 -0.076 0.000 1.036 56 I CA 0.087 61.332 61.300 -0.091 0.000 1.221 56 I CB 0.584 38.554 38.000 -0.050 0.000 1.385 56 I HN 0.586 nan 8.210 nan 0.000 0.472 57 G N 6.511 115.278 108.800 -0.054 0.000 2.535 57 G HA2 0.456 4.413 3.960 -0.003 0.000 0.303 57 G HA3 0.456 4.413 3.960 -0.003 0.000 0.303 57 G C 0.262 175.220 174.900 0.096 0.000 1.237 57 G CA -0.616 44.544 45.100 0.100 0.000 0.986 57 G HN 0.391 nan 8.290 nan 0.000 0.494 58 R N -0.871 119.705 120.500 0.127 0.000 2.738 58 R HA 0.379 4.717 4.340 -0.003 0.000 0.268 58 R C 1.224 177.557 176.300 0.054 0.000 1.062 58 R CA 0.176 56.307 56.100 0.053 0.000 1.158 58 R CB -0.091 30.226 30.300 0.028 0.000 1.046 58 R HN 1.453 nan 8.270 nan 0.000 0.493 59 G N -0.346 108.471 108.800 0.029 0.000 2.160 59 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.251 59 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.251 59 G C 0.744 175.660 174.900 0.027 0.000 1.008 59 G CA 0.813 45.928 45.100 0.025 0.000 0.724 59 G HN 1.212 nan 8.290 nan 0.000 0.514 60 G N -0.830 107.985 108.800 0.024 0.000 2.198 60 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.257 60 G HA3 -0.073 3.885 3.960 -0.003 0.000 0.257 60 G C 0.448 175.359 174.900 0.019 0.000 1.042 60 G CA 0.790 45.900 45.100 0.016 0.000 0.791 60 G HN 2.231 nan 8.290 nan 0.000 0.502 61 I N -2.187 118.401 120.570 0.030 0.000 2.577 61 I HA 0.885 5.052 4.170 -0.003 0.000 0.305 61 I C 0.128 176.242 176.117 -0.004 0.000 0.986 61 I CA -0.782 60.535 61.300 0.028 0.000 1.189 61 I CB 2.234 40.275 38.000 0.069 0.000 1.355 61 I HN 0.194 nan 8.210 nan 0.000 0.476 62 S N 3.815 119.504 115.700 -0.018 0.000 2.503 62 S HA 0.708 5.176 4.470 -0.003 0.000 0.301 62 S C -0.887 173.673 174.600 -0.066 0.000 1.087 62 S CA -0.496 57.673 58.200 -0.052 0.000 1.042 62 S CB 1.690 64.869 63.200 -0.035 0.000 1.043 62 S HN 0.540 nan 8.310 nan 0.000 0.489 63 V N 4.694 124.533 119.914 -0.125 0.000 2.376 63 V HA 0.451 4.569 4.120 -0.003 0.000 0.287 63 V C -0.479 175.560 176.094 -0.093 0.000 1.015 63 V CA -0.673 61.552 62.300 -0.125 0.000 0.834 63 V CB 1.160 32.819 31.823 -0.274 0.000 1.001 63 V HN 0.893 nan 8.190 nan 0.000 0.428 64 Q N 7.797 127.570 119.800 -0.044 0.000 2.360 64 Q HA 0.503 4.841 4.340 -0.003 0.000 0.254 64 Q C -2.226 173.771 176.000 -0.006 0.000 0.975 64 Q CA -1.333 54.455 55.803 -0.026 0.000 0.912 64 Q CB 1.429 30.157 28.738 -0.016 0.000 1.212 64 Q HN 0.576 nan 8.270 nan 0.000 0.452 65 P HA 0.214 nan 4.420 nan 0.000 0.274 65 P C -0.410 176.912 177.300 0.037 0.000 1.256 65 P CA -0.328 62.792 63.100 0.033 0.000 0.795 65 P CB 0.988 32.715 31.700 0.045 0.000 1.038 66 T N -3.824 110.770 114.554 0.067 0.000 3.288 66 T HA 0.638 4.986 4.350 -0.003 0.000 0.293 66 T C 0.052 174.796 174.700 0.075 0.000 1.008 66 T CA -0.340 61.794 62.100 0.057 0.000 0.929 66 T CB -0.335 68.566 68.868 0.055 0.000 1.152 66 T HN 0.651 nan 8.240 nan 0.000 0.517 67 A N 0.903 123.785 122.820 0.104 0.000 2.572 67 A HA 0.748 5.066 4.320 -0.003 0.000 0.295 67 A C -1.151 176.471 177.584 0.064 0.000 1.072 67 A CA -1.015 51.066 52.037 0.073 0.000 0.691 67 A CB 1.525 20.669 19.000 0.239 0.000 1.291 67 A HN 0.342 nan 8.150 nan 0.000 0.404 68 Q N 1.261 121.025 119.800 -0.061 0.000 2.214 68 Q HA 0.220 4.558 4.340 -0.003 0.000 0.251 68 Q C 0.684 176.651 176.000 -0.055 0.000 0.936 68 Q CA -0.836 54.899 55.803 -0.114 0.000 0.894 68 Q CB 1.369 29.935 28.738 -0.287 0.000 1.252 68 Q HN 0.950 nan 8.270 nan 0.000 0.448 69 W N 1.423 122.627 121.300 -0.160 0.000 2.374 69 W HA -0.169 4.489 4.660 -0.004 0.000 0.288 69 W C 0.527 176.815 176.519 -0.385 0.000 1.218 69 W CA 0.752 57.908 57.345 -0.316 0.000 1.245 69 W CB -0.238 28.678 29.460 -0.906 0.000 1.126 69 W HN 0.656 nan 8.180 nan 0.000 0.545 70 Q N 1.506 120.740 119.800 -0.945 0.000 2.364 70 Q HA -0.086 4.252 4.340 -0.003 0.000 0.207 70 Q C 2.205 177.993 176.000 -0.354 0.000 0.970 70 Q CA 1.925 57.239 55.803 -0.814 0.000 0.888 70 Q CB -0.453 27.680 28.738 -1.008 0.000 0.951 70 Q HN 0.143 nan 8.270 nan 0.000 0.469 71 S N -0.230 115.246 115.700 -0.373 0.000 2.555 71 S HA 0.050 4.518 4.470 -0.003 0.000 0.230 71 S C -0.320 173.966 174.600 -0.523 0.000 0.978 71 S CA 0.263 58.174 58.200 -0.482 0.000 0.934 71 S CB 0.053 62.847 63.200 -0.678 0.000 0.766 71 S HN 0.211 nan 8.310 nan 0.000 0.533 72 F N 1.617 121.588 119.950 0.035 0.000 2.361 72 F HA 0.377 4.902 4.527 -0.003 0.000 0.364 72 F C 0.763 176.711 175.800 0.246 0.000 1.117 72 F CA -1.124 56.922 58.000 0.076 0.000 1.071 72 F CB 1.033 40.108 39.000 0.124 0.000 1.188 72 F HN -0.099 nan 8.300 nan 0.000 0.464 73 D N 2.549 123.103 120.400 0.256 0.000 2.305 73 D HA 0.021 4.659 4.640 -0.003 0.000 0.206 73 D C -0.025 176.473 176.300 0.330 0.000 0.974 73 D CA 1.203 55.379 54.000 0.293 0.000 0.871 73 D CB 0.282 41.253 40.800 0.285 0.000 0.947 73 D HN 0.349 nan 8.370 nan 0.000 0.516 74 F N -1.971 118.079 119.950 0.167 0.000 2.686 74 F HA 0.648 5.173 4.527 -0.004 0.000 0.311 74 F C -0.748 175.096 175.800 0.074 0.000 1.128 74 F CA -0.970 57.078 58.000 0.080 0.000 0.946 74 F CB 1.789 40.825 39.000 0.060 0.000 1.336 74 F HN -0.349 nan 8.300 nan 0.000 0.457 75 T N 0.662 115.270 114.554 0.090 0.000 2.942 75 T HA 0.288 4.636 4.350 -0.003 0.000 0.327 75 T C -0.373 174.381 174.700 0.091 0.000 1.360 75 T CA -0.492 61.588 62.100 -0.033 0.000 1.055 75 T CB 1.578 70.321 68.868 -0.208 0.000 1.261 75 T HN 0.817 nan 8.240 nan 0.000 0.485 76 N N 1.694 120.436 118.700 0.070 0.000 2.142 76 N HA 0.238 4.976 4.740 -0.003 0.000 0.186 76 N C 0.097 175.621 175.510 0.023 0.000 1.023 76 N CA 1.047 54.136 53.050 0.065 0.000 0.852 76 N CB 0.103 38.580 38.487 -0.018 0.000 0.998 76 N HN 0.527 nan 8.380 nan 0.000 0.424 77 I N 0.297 120.825 120.570 -0.070 0.000 2.569 77 I HA 0.278 4.446 4.170 -0.003 0.000 0.290 77 I C -1.555 174.490 176.117 -0.119 0.000 1.088 77 I CA -0.975 60.278 61.300 -0.078 0.000 1.047 77 I CB 2.573 40.511 38.000 -0.103 0.000 1.237 77 I HN -0.108 nan 8.210 nan 0.000 0.421 78 L N 7.630 128.784 121.223 -0.114 0.000 2.305 78 L HA 0.630 4.968 4.340 -0.003 0.000 0.284 78 L C -0.975 175.842 176.870 -0.089 0.000 1.013 78 L CA -0.056 54.700 54.840 -0.140 0.000 0.819 78 L CB 1.165 43.086 42.059 -0.229 0.000 1.227 78 L HN 0.396 nan 8.230 nan 0.000 0.417 79 I N 6.258 126.790 120.570 -0.063 0.000 2.336 79 I HA 0.376 4.544 4.170 -0.003 0.000 0.292 79 I C -0.471 175.634 176.117 -0.019 0.000 0.991 79 I CA -0.433 60.843 61.300 -0.040 0.000 1.227 79 I CB 1.384 39.367 38.000 -0.029 0.000 1.366 79 I HN 0.504 nan 8.210 nan 0.000 0.466 80 I N 5.416 125.974 120.570 -0.020 0.000 2.330 80 I HA 0.394 4.562 4.170 -0.003 0.000 0.289 80 I C 0.861 176.978 176.117 0.000 0.000 1.001 80 I CA -0.254 61.044 61.300 -0.004 0.000 1.193 80 I CB 1.481 39.476 38.000 -0.008 0.000 1.345 80 I HN 0.646 nan 8.210 nan 0.000 0.461 81 G N 3.400 112.214 108.800 0.023 0.000 2.543 81 G HA2 0.232 4.190 3.960 -0.003 0.000 0.290 81 G HA3 0.232 4.190 3.960 -0.003 0.000 0.290 81 G C -0.135 174.803 174.900 0.063 0.000 1.310 81 G CA -0.422 44.703 45.100 0.040 0.000 1.025 81 G HN 0.514 nan 8.290 nan 0.000 0.502 82 S N -1.166 114.590 115.700 0.094 0.000 2.558 82 S HA 0.000 4.468 4.470 -0.003 0.000 0.291 82 S C 1.328 175.998 174.600 0.118 0.000 1.306 82 S CA 0.063 58.333 58.200 0.116 0.000 1.056 82 S CB -0.106 63.189 63.200 0.157 0.000 0.836 82 S HN 0.631 nan 8.310 nan 0.000 0.504 83 I N 2.041 122.660 120.570 0.082 0.000 3.914 83 I HA 0.472 4.640 4.170 -0.003 0.000 0.333 83 I C 1.067 177.210 176.117 0.044 0.000 1.449 83 I CA -0.133 61.199 61.300 0.053 0.000 1.135 83 I CB -0.854 37.151 38.000 0.009 0.000 1.073 83 I HN 0.837 nan 8.210 nan 0.000 0.401 84 G N 2.573 111.430 108.800 0.095 0.000 2.591 84 G HA2 -0.381 3.577 3.960 -0.003 0.000 0.298 84 G HA3 -0.381 3.577 3.960 -0.003 0.000 0.298 84 G C -0.258 174.537 174.900 -0.176 0.000 1.195 84 G CA 0.672 45.830 45.100 0.096 0.000 0.989 84 G HN 0.596 nan 8.290 nan 0.000 0.551 85 D N 2.275 122.573 120.400 -0.170 0.000 2.336 85 D HA 0.469 5.107 4.640 -0.003 0.000 0.249 85 D C -0.820 175.206 176.300 -0.456 0.000 1.213 85 D CA -1.832 51.886 54.000 -0.469 0.000 0.870 85 D CB 1.130 41.855 40.800 -0.126 0.000 1.076 85 D HN 0.008 nan 8.370 nan 0.000 0.483 86 P HA -0.076 nan 4.420 nan 0.000 0.220 86 P C 1.662 178.726 177.300 -0.393 0.000 1.148 86 P CA 0.693 63.438 63.100 -0.591 0.000 0.803 86 P CB 0.275 31.313 31.700 -1.103 0.000 0.782 87 L N -0.493 120.514 121.223 -0.360 0.000 2.083 87 L HA -0.172 4.166 4.340 -0.003 0.000 0.209 87 L C 2.199 178.990 176.870 -0.131 0.000 1.083 87 L CA 1.613 56.331 54.840 -0.204 0.000 0.752 87 L CB -0.780 41.202 42.059 -0.129 0.000 0.899 87 L HN 0.078 nan 8.230 nan 0.000 0.433 88 E N -0.583 119.545 120.200 -0.119 0.000 2.170 88 E HA -0.097 4.251 4.350 -0.003 0.000 0.191 88 E C 2.102 178.669 176.600 -0.055 0.000 0.981 88 E CA 1.308 57.670 56.400 -0.063 0.000 0.830 88 E CB 0.155 29.837 29.700 -0.031 0.000 0.775 88 E HN 0.509 nan 8.360 nan 0.000 0.470 89 S N 0.003 115.656 115.700 -0.078 0.000 2.539 89 S HA 0.037 4.505 4.470 -0.003 0.000 0.226 89 S C 1.834 176.418 174.600 -0.026 0.000 1.054 89 S CA -0.320 57.854 58.200 -0.043 0.000 0.910 89 S CB -0.024 63.151 63.200 -0.040 0.000 0.818 89 S HN 0.063 nan 8.310 nan 0.000 0.490 90 L N 3.026 124.217 121.223 -0.053 0.000 2.046 90 L HA 0.057 4.395 4.340 -0.003 0.000 0.208 90 L C 1.278 178.190 176.870 0.070 0.000 1.077 90 L CA 1.996 56.844 54.840 0.014 0.000 0.747 90 L CB -0.841 41.199 42.059 -0.032 0.000 0.896 90 L HN 0.180 nan 8.230 nan 0.000 0.432 91 D N -0.811 119.598 120.400 0.015 0.000 2.363 91 D HA -0.087 4.551 4.640 -0.003 0.000 0.220 91 D C 1.831 178.160 176.300 0.049 0.000 0.994 91 D CA 0.479 54.496 54.000 0.029 0.000 0.890 91 D CB 0.194 40.984 40.800 -0.015 0.000 0.906 91 D HN 0.433 nan 8.370 nan 0.000 0.530 92 K N 0.089 120.513 120.400 0.039 0.000 2.365 92 K HA 0.101 4.419 4.320 -0.003 0.000 0.197 92 K C 0.728 177.353 176.600 0.042 0.000 1.042 92 K CA 0.023 56.328 56.287 0.031 0.000 0.987 92 K CB 0.605 33.112 32.500 0.011 0.000 0.779 92 K HN 0.101 nan 8.250 nan 0.000 0.484 93 I N 2.485 123.095 120.570 0.067 0.000 2.618 93 I HA -0.090 4.078 4.170 -0.003 0.000 0.284 93 I C 0.444 176.585 176.117 0.040 0.000 1.146 93 I CA -0.294 61.011 61.300 0.008 0.000 1.425 93 I CB 0.222 38.182 38.000 -0.065 0.000 1.383 93 I HN 0.029 nan 8.210 nan 0.000 0.562 94 D N 9.639 130.011 120.400 -0.048 0.000 2.472 94 D HA -0.013 4.625 4.640 -0.003 0.000 0.248 94 D C -1.457 174.863 176.300 0.032 0.000 1.174 94 D CA -1.603 52.400 54.000 0.006 0.000 0.883 94 D CB 1.099 41.899 40.800 0.001 0.000 1.149 94 D HN 0.214 nan 8.370 nan 0.000 0.488 95 P HA -0.172 nan 4.420 nan 0.000 0.216 95 P C 0.975 178.411 177.300 0.226 0.000 1.150 95 P CA 1.665 64.943 63.100 0.298 0.000 0.843 95 P CB -0.025 31.791 31.700 0.193 0.000 0.787 96 A N -1.029 121.882 122.820 0.152 0.000 2.076 96 A HA -0.160 4.158 4.320 -0.003 0.000 0.220 96 A C 2.091 179.709 177.584 0.057 0.000 1.160 96 A CA 1.167 53.319 52.037 0.192 0.000 0.653 96 A CB -1.406 17.780 19.000 0.311 0.000 0.801 96 A HN 0.112 nan 8.150 nan 0.000 0.455 97 L N -1.743 119.326 121.223 -0.257 0.000 2.131 97 L HA 0.094 4.432 4.340 -0.003 0.000 0.206 97 L C 2.029 178.737 176.870 -0.271 0.000 1.087 97 L CA 1.439 55.902 54.840 -0.628 0.000 0.767 97 L CB -1.000 40.539 42.059 -0.867 0.000 0.917 97 L HN 0.406 nan 8.230 nan 0.000 0.441 98 F N 0.095 120.035 119.950 -0.017 0.000 2.134 98 F HA -0.209 4.316 4.527 -0.003 0.000 0.299 98 F C 2.336 178.175 175.800 0.065 0.000 1.097 98 F CA 1.357 59.371 58.000 0.023 0.000 1.264 98 F CB -0.848 38.164 39.000 0.019 0.000 1.001 98 F HN 0.161 nan 8.300 nan 0.000 0.479 99 D N -0.991 119.568 120.400 0.265 0.000 2.117 99 D HA -0.230 4.408 4.640 -0.003 0.000 0.197 99 D C 1.951 178.401 176.300 0.251 0.000 0.987 99 D CA 1.159 55.296 54.000 0.228 0.000 0.829 99 D CB -0.757 40.178 40.800 0.224 0.000 0.961 99 D HN 0.420 nan 8.370 nan 0.000 0.460 100 W N 1.701 123.038 121.300 0.060 0.000 2.355 100 W HA -0.108 4.550 4.660 -0.004 0.000 0.309 100 W C 2.109 178.656 176.519 0.046 0.000 1.206 100 W CA 1.099 58.495 57.345 0.086 0.000 1.284 100 W CB -0.523 28.979 29.460 0.069 0.000 1.145 100 W HN -0.136 nan 8.180 nan 0.000 0.502 101 I N 0.595 121.161 120.570 -0.007 0.000 2.208 101 I HA -0.348 3.820 4.170 -0.003 0.000 0.245 101 I C 2.686 178.757 176.117 -0.077 0.000 1.097 101 I CA 1.697 62.887 61.300 -0.183 0.000 1.363 101 I CB -0.657 37.306 38.000 -0.062 0.000 1.051 101 I HN -0.031 nan 8.210 nan 0.000 0.413 102 R N 0.560 121.081 120.500 0.036 0.000 2.073 102 R HA -0.172 4.166 4.340 -0.003 0.000 0.234 102 R C 2.247 178.593 176.300 0.077 0.000 1.134 102 R CA 1.586 57.730 56.100 0.073 0.000 0.952 102 R CB -0.295 30.063 30.300 0.097 0.000 0.850 102 R HN 0.427 nan 8.270 nan 0.000 0.433 103 E N 0.660 120.897 120.200 0.061 0.000 2.058 103 E HA -0.198 4.150 4.350 -0.003 0.000 0.194 103 E C 2.072 178.676 176.600 0.005 0.000 0.997 103 E CA 1.146 57.578 56.400 0.055 0.000 0.801 103 E CB -0.132 29.626 29.700 0.096 0.000 0.746 103 E HN 0.262 nan 8.360 nan 0.000 0.450 104 L N 0.422 121.590 121.223 -0.092 0.000 2.042 104 L HA -0.234 4.104 4.340 -0.003 0.000 0.210 104 L C 2.769 179.624 176.870 -0.025 0.000 1.076 104 L CA 1.376 56.141 54.840 -0.124 0.000 0.749 104 L CB -0.598 41.247 42.059 -0.357 0.000 0.893 104 L HN 0.358 nan 8.230 nan 0.000 0.432 105 H N 0.444 119.461 119.070 -0.089 0.000 2.357 105 H HA -0.125 4.429 4.556 -0.004 0.000 0.301 105 H C 2.305 177.623 175.328 -0.016 0.000 1.082 105 H CA 1.321 57.343 56.048 -0.044 0.000 1.342 105 H CB 0.185 29.925 29.762 -0.037 0.000 1.389 105 H HN 0.285 nan 8.280 nan 0.000 0.511 106 L N 0.639 121.834 121.223 -0.046 0.000 2.191 106 L HA -0.145 4.193 4.340 -0.003 0.000 0.212 106 L C 2.302 179.121 176.870 -0.084 0.000 1.103 106 L CA 1.074 55.861 54.840 -0.087 0.000 0.769 106 L CB -0.162 41.899 42.059 0.004 0.000 0.908 106 L HN 0.214 nan 8.230 nan 0.000 0.438 107 K N -0.352 120.019 120.400 -0.048 0.000 2.487 107 K HA 0.079 4.397 4.320 -0.003 0.000 0.192 107 K C 1.144 177.721 176.600 -0.037 0.000 1.027 107 K CA 0.590 56.864 56.287 -0.021 0.000 1.054 107 K CB 0.309 32.827 32.500 0.030 0.000 0.824 107 K HN 0.410 nan 8.250 nan 0.000 0.510 108 G N 0.918 109.664 108.800 -0.091 0.000 2.163 108 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.213 108 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.213 108 G C -0.083 174.807 174.900 -0.015 0.000 0.991 108 G CA -0.237 44.814 45.100 -0.081 0.000 0.653 108 G HN 0.213 nan 8.290 nan 0.000 0.518 109 S N 1.053 116.755 115.700 0.004 0.000 2.562 109 S HA 0.383 4.851 4.470 -0.003 0.000 0.281 109 S C 0.699 175.360 174.600 0.102 0.000 1.333 109 S CA -0.033 58.193 58.200 0.044 0.000 1.052 109 S CB 0.948 64.144 63.200 -0.007 0.000 0.884 109 S HN 0.478 nan 8.310 nan 0.000 0.506 110 K N 2.091 122.562 120.400 0.118 0.000 2.326 110 K HA 0.264 4.582 4.320 -0.003 0.000 0.275 110 K C -0.508 176.158 176.600 0.111 0.000 1.018 110 K CA -0.147 56.248 56.287 0.179 0.000 0.962 110 K CB 0.309 32.870 32.500 0.103 0.000 0.953 110 K HN 0.373 nan 8.250 nan 0.000 0.475 111 I N 3.329 124.005 120.570 0.177 0.000 2.382 111 I HA 0.209 4.377 4.170 -0.003 0.000 0.286 111 I C -0.464 175.717 176.117 0.106 0.000 1.002 111 I CA -0.800 60.541 61.300 0.068 0.000 1.135 111 I CB 1.350 39.350 38.000 0.001 0.000 1.288 111 I HN 0.257 nan 8.210 nan 0.000 0.448 112 V N 5.569 125.500 119.914 0.029 0.000 2.407 112 V HA 0.707 4.825 4.120 -0.003 0.000 0.291 112 V C 0.271 176.368 176.094 0.005 0.000 1.018 112 V CA -0.633 61.691 62.300 0.040 0.000 0.842 112 V CB 1.607 33.399 31.823 -0.052 0.000 0.996 112 V HN 0.843 nan 8.190 nan 0.000 0.426 113 A N 6.932 129.762 122.820 0.017 0.000 2.318 113 A HA 0.944 5.262 4.320 -0.003 0.000 0.324 113 A C -0.504 177.065 177.584 -0.025 0.000 1.170 113 A CA -0.579 51.453 52.037 -0.009 0.000 0.810 113 A CB 0.938 19.934 19.000 -0.007 0.000 1.198 113 A HN 0.999 nan 8.150 nan 0.000 0.484 114 I N -0.347 120.183 120.570 -0.067 0.000 2.646 114 I HA 0.673 4.841 4.170 -0.003 0.000 0.299 114 I C 0.055 176.167 176.117 -0.008 0.000 1.036 114 I CA -0.609 60.608 61.300 -0.138 0.000 1.074 114 I CB 1.738 39.404 38.000 -0.557 0.000 1.258 114 I HN 0.768 nan 8.210 nan 0.000 0.430 115 D N 3.373 123.848 120.400 0.126 0.000 3.245 115 D HA -0.283 4.355 4.640 -0.003 0.000 0.196 115 D C 1.061 177.451 176.300 0.150 0.000 1.370 115 D CA 2.756 56.866 54.000 0.183 0.000 1.087 115 D CB -0.470 40.411 40.800 0.136 0.000 0.612 115 D HN 1.021 nan 8.370 nan 0.000 0.704 116 T N -1.689 112.984 114.554 0.198 0.000 3.163 116 T HA 0.230 4.578 4.350 -0.003 0.000 0.260 116 T C 1.858 176.697 174.700 0.232 0.000 1.156 116 T CA 1.378 63.653 62.100 0.293 0.000 1.072 116 T CB -0.747 68.220 68.868 0.166 0.000 0.937 116 T HN 0.564 nan 8.240 nan 0.000 0.528 117 G N 1.704 110.578 108.800 0.123 0.000 2.479 117 G HA2 -0.091 3.867 3.960 -0.003 0.000 0.220 117 G HA3 -0.091 3.867 3.960 -0.003 0.000 0.220 117 G C 1.346 176.289 174.900 0.072 0.000 1.115 117 G CA 0.508 45.659 45.100 0.084 0.000 0.757 117 G HN 0.610 nan 8.290 nan 0.000 0.560 118 I N -0.361 120.240 120.570 0.051 0.000 2.361 118 I HA -0.137 4.031 4.170 -0.003 0.000 0.251 118 I C 2.194 178.264 176.117 -0.079 0.000 1.133 118 I CA 0.762 62.044 61.300 -0.031 0.000 1.413 118 I CB -0.205 37.748 38.000 -0.078 0.000 1.073 118 I HN 0.121 nan 8.210 nan 0.000 0.424 119 F N -0.133 119.804 119.950 -0.021 0.000 2.293 119 F HA -0.156 4.369 4.527 -0.004 0.000 0.300 119 F C 2.326 178.082 175.800 -0.073 0.000 1.086 119 F CA 0.907 58.818 58.000 -0.149 0.000 1.375 119 F CB -0.565 38.346 39.000 -0.149 0.000 1.045 119 F HN -0.167 nan 8.300 nan 0.000 0.516 120 V N -1.035 118.985 119.914 0.177 0.000 2.379 120 V HA -0.216 3.902 4.120 -0.003 0.000 0.245 120 V C 2.242 178.440 176.094 0.173 0.000 1.044 120 V CA 1.261 63.702 62.300 0.235 0.000 1.036 120 V CB -0.591 31.321 31.823 0.149 0.000 0.664 120 V HN 0.135 nan 8.190 nan 0.000 0.453 121 V N 0.452 120.389 119.914 0.038 0.000 2.343 121 V HA -0.272 3.846 4.120 -0.003 0.000 0.247 121 V C 2.739 178.762 176.094 -0.119 0.000 1.051 121 V CA 2.073 64.354 62.300 -0.032 0.000 1.036 121 V CB -1.122 30.660 31.823 -0.068 0.000 0.654 121 V HN 0.555 nan 8.190 nan 0.000 0.451 122 A N -0.096 122.574 122.820 -0.250 0.000 1.865 122 A HA -0.315 4.003 4.320 -0.003 0.000 0.217 122 A C 2.330 179.632 177.584 -0.471 0.000 1.191 122 A CA 2.425 54.123 52.037 -0.564 0.000 0.623 122 A CB -0.569 17.704 19.000 -1.212 0.000 0.826 122 A HN 0.529 nan 8.150 nan 0.000 0.444 123 K N -0.436 119.818 120.400 -0.242 0.000 2.147 123 K HA -0.027 4.291 4.320 -0.003 0.000 0.205 123 K C 1.793 178.258 176.600 -0.224 0.000 1.049 123 K CA 1.127 57.380 56.287 -0.056 0.000 0.936 123 K CB -0.270 32.198 32.500 -0.053 0.000 0.722 123 K HN 0.390 nan 8.250 nan 0.000 0.446 124 A N 0.005 122.776 122.820 -0.082 0.000 2.206 124 A HA 0.174 4.492 4.320 -0.003 0.000 0.211 124 A C 1.289 178.853 177.584 -0.033 0.000 1.158 124 A CA 0.830 52.873 52.037 0.009 0.000 0.761 124 A CB -0.374 18.754 19.000 0.213 0.000 0.801 124 A HN 0.530 nan 8.150 nan 0.000 0.473 125 G N -1.336 107.422 108.800 -0.070 0.000 2.132 125 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.228 125 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.228 125 G C 0.397 175.253 174.900 -0.074 0.000 1.000 125 G CA 0.311 45.377 45.100 -0.057 0.000 0.693 125 G HN 0.488 nan 8.290 nan 0.000 0.515 126 L N 0.061 121.219 121.223 -0.108 0.000 2.700 126 L HA 0.368 4.706 4.340 -0.003 0.000 0.234 126 L C 1.141 177.918 176.870 -0.155 0.000 1.156 126 L CA -0.136 54.611 54.840 -0.156 0.000 0.946 126 L CB 0.248 42.176 42.059 -0.219 0.000 1.216 126 L HN 0.191 nan 8.230 nan 0.000 0.493 127 L N 1.156 122.301 121.223 -0.131 0.000 2.387 127 L HA 0.084 4.422 4.340 -0.003 0.000 0.267 127 L C 1.347 178.159 176.870 -0.097 0.000 1.197 127 L CA -0.410 54.355 54.840 -0.126 0.000 1.070 127 L CB 0.395 42.374 42.059 -0.133 0.000 1.349 127 L HN 0.279 nan 8.230 nan 0.000 0.422 128 Q N 1.189 120.932 119.800 -0.095 0.000 2.173 128 Q HA -0.235 4.103 4.340 -0.003 0.000 0.208 128 Q C 0.886 176.854 176.000 -0.053 0.000 0.989 128 Q CA 1.757 57.522 55.803 -0.063 0.000 0.872 128 Q CB -0.067 28.640 28.738 -0.053 0.000 0.909 128 Q HN 0.696 nan 8.270 nan 0.000 0.420 129 Q N 0.213 119.973 119.800 -0.066 0.000 2.186 129 Q HA 0.128 4.466 4.340 -0.003 0.000 0.241 129 Q C -0.614 175.352 176.000 -0.057 0.000 0.849 129 Q CA -0.448 55.321 55.803 -0.057 0.000 1.053 129 Q CB 0.409 29.109 28.738 -0.063 0.000 1.146 129 Q HN 0.241 nan 8.270 nan 0.000 0.475 130 N N 2.161 120.827 118.700 -0.056 0.000 2.701 130 N HA -0.208 4.530 4.740 -0.003 0.000 0.252 130 N C -1.164 174.299 175.510 -0.079 0.000 1.002 130 N CA 1.306 54.325 53.050 -0.052 0.000 0.758 130 N CB -0.726 37.749 38.487 -0.020 0.000 0.937 130 N HN 0.355 nan 8.380 nan 0.000 0.538 131 K N -0.384 119.947 120.400 -0.114 0.000 2.281 131 K HA 0.893 5.211 4.320 -0.003 0.000 0.242 131 K C -0.325 176.133 176.600 -0.237 0.000 0.971 131 K CA -0.657 55.535 56.287 -0.157 0.000 0.834 131 K CB 2.173 34.596 32.500 -0.128 0.000 1.181 131 K HN 0.140 nan 8.250 nan 0.000 0.435 132 A N 0.494 123.109 122.820 -0.341 0.000 2.602 132 A HA 0.697 5.015 4.320 -0.003 0.000 0.290 132 A C -1.375 175.948 177.584 -0.435 0.000 1.114 132 A CA -0.745 51.006 52.037 -0.476 0.000 0.683 132 A CB 1.231 19.666 19.000 -0.942 0.000 1.281 132 A HN 0.462 nan 8.150 nan 0.000 0.416 133 V N -2.048 117.635 119.914 -0.385 0.000 3.001 133 V HA 1.013 5.130 4.120 -0.003 0.000 0.314 133 V C -0.664 175.258 176.094 -0.285 0.000 1.099 133 V CA -0.763 61.373 62.300 -0.273 0.000 0.989 133 V CB 1.720 33.460 31.823 -0.137 0.000 1.040 133 V HN 1.614 nan 8.190 nan 0.000 0.434 134 M N 2.732 122.224 119.600 -0.180 0.000 2.490 134 M HA 0.569 5.047 4.480 -0.003 0.000 0.286 134 M C -0.928 175.353 176.300 -0.031 0.000 1.185 134 M CA -0.470 54.752 55.300 -0.130 0.000 0.912 134 M CB 1.555 34.114 32.600 -0.069 0.000 1.744 134 M HN 1.215 nan 8.290 nan 0.000 0.494 135 H N 0.128 119.273 119.070 0.125 0.000 2.639 135 H HA 0.538 5.092 4.556 -0.004 0.000 0.373 135 H C 0.692 176.099 175.328 0.131 0.000 1.372 135 H CA 0.140 56.247 56.048 0.098 0.000 1.448 135 H CB -0.083 29.720 29.762 0.068 0.000 1.544 135 H HN 0.613 nan 8.280 nan 0.000 0.615 136 S N -0.739 115.151 115.700 0.317 0.000 2.383 136 S HA -0.211 4.256 4.470 -0.003 0.000 0.229 136 S C 1.688 176.443 174.600 0.259 0.000 1.030 136 S CA 1.265 59.592 58.200 0.212 0.000 1.002 136 S CB -0.659 62.606 63.200 0.109 0.000 0.829 136 S HN 0.699 nan 8.310 nan 0.000 0.467 137 Y N -0.352 120.057 120.300 0.182 0.000 2.242 137 Y HA -0.104 4.444 4.550 -0.004 0.000 0.291 137 Y C 1.075 176.964 175.900 -0.019 0.000 1.137 137 Y CA 1.368 59.433 58.100 -0.059 0.000 1.181 137 Y CB 0.071 38.277 38.460 -0.422 0.000 0.989 137 Y HN 0.264 nan 8.280 nan 0.000 0.527 138 F N -1.415 118.907 119.950 0.621 0.000 2.706 138 F HA 0.371 4.896 4.527 -0.004 0.000 0.313 138 F C 1.916 177.816 175.800 0.167 0.000 1.096 138 F CA -0.077 58.102 58.000 0.300 0.000 1.219 138 F CB -0.712 38.416 39.000 0.213 0.000 1.051 138 F HN 0.048 nan 8.300 nan 0.000 0.568 139 A N 0.749 123.788 122.820 0.366 0.000 1.948 139 A HA -0.267 4.051 4.320 -0.003 0.000 0.220 139 A C 2.268 180.028 177.584 0.292 0.000 1.177 139 A CA 2.334 54.542 52.037 0.285 0.000 0.636 139 A CB -1.288 17.830 19.000 0.197 0.000 0.815 139 A HN 0.604 nan 8.150 nan 0.000 0.449 140 H N -0.461 118.782 119.070 0.287 0.000 2.456 140 H HA -0.017 4.537 4.556 -0.004 0.000 0.296 140 H C 1.693 177.183 175.328 0.269 0.000 1.079 140 H CA 1.417 57.602 56.048 0.229 0.000 1.322 140 H CB -0.699 29.159 29.762 0.161 0.000 1.388 140 H HN 0.474 nan 8.280 nan 0.000 0.538 141 L N -0.579 120.482 121.223 -0.270 0.000 2.362 141 L HA -0.072 4.265 4.340 -0.003 0.000 0.219 141 L C 2.327 179.330 176.870 0.221 0.000 1.134 141 L CA 0.583 55.366 54.840 -0.094 0.000 0.807 141 L CB -0.552 41.327 42.059 -0.299 0.000 0.927 141 L HN 0.080 nan 8.230 nan 0.000 0.447 142 F N 0.666 120.805 119.950 0.315 0.000 2.146 142 F HA -0.110 4.415 4.527 -0.003 0.000 0.298 142 F C 2.520 178.442 175.800 0.203 0.000 1.096 142 F CA 1.525 59.711 58.000 0.309 0.000 1.275 142 F CB -0.629 38.442 39.000 0.118 0.000 1.008 142 F HN 0.038 nan 8.300 nan 0.000 0.480 143 G N -0.490 108.508 108.800 0.330 0.000 2.469 143 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.219 143 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.219 143 G C 1.634 176.617 174.900 0.138 0.000 1.150 143 G CA 0.923 46.148 45.100 0.208 0.000 0.763 143 G HN 0.222 nan 8.290 nan 0.000 0.561 144 E N 0.134 120.404 120.200 0.117 0.000 2.047 144 E HA 0.008 4.356 4.350 -0.003 0.000 0.191 144 E C 2.688 179.251 176.600 -0.062 0.000 0.987 144 E CA 0.682 57.103 56.400 0.035 0.000 0.799 144 E CB -0.220 29.499 29.700 0.031 0.000 0.752 144 E HN 0.450 nan 8.360 nan 0.000 0.449 145 L N -1.395 119.757 121.223 -0.119 0.000 2.298 145 L HA 0.088 4.426 4.340 -0.003 0.000 0.209 145 L C 0.401 176.844 176.870 -0.712 0.000 1.084 145 L CA 0.279 54.858 54.840 -0.434 0.000 0.816 145 L CB 0.316 42.086 42.059 -0.480 0.000 0.967 145 L HN -0.044 nan 8.230 nan 0.000 0.460 146 F N -0.911 119.047 119.950 0.013 0.000 2.646 146 F HA 0.317 4.842 4.527 -0.003 0.000 0.336 146 F C -1.882 173.999 175.800 0.134 0.000 1.437 146 F CA -1.677 56.363 58.000 0.066 0.000 1.142 146 F CB 0.334 39.383 39.000 0.083 0.000 1.530 146 F HN -0.202 nan 8.300 nan 0.000 0.591 147 P HA -0.224 nan 4.420 nan 0.000 0.218 147 P C 1.625 179.004 177.300 0.132 0.000 1.148 147 P CA 1.439 64.619 63.100 0.134 0.000 0.822 147 P CB 0.203 31.942 31.700 0.066 0.000 0.784 148 E N -0.394 119.888 120.200 0.137 0.000 2.338 148 E HA -0.104 4.244 4.350 -0.003 0.000 0.197 148 E C 0.679 177.339 176.600 0.101 0.000 1.007 148 E CA 0.698 57.160 56.400 0.104 0.000 0.849 148 E CB -0.601 29.157 29.700 0.097 0.000 0.774 148 E HN 0.181 nan 8.360 nan 0.000 0.506 149 I N 2.168 122.832 120.570 0.157 0.000 2.519 149 I HA 0.168 4.336 4.170 -0.003 0.000 0.287 149 I C 0.680 176.803 176.117 0.011 0.000 1.047 149 I CA -0.534 60.816 61.300 0.083 0.000 1.381 149 I CB 0.868 38.954 38.000 0.144 0.000 1.417 149 I HN 0.111 nan 8.210 nan 0.000 0.540 150 M N 6.602 126.169 119.600 -0.055 0.000 2.080 150 M HA 0.322 4.800 4.480 -0.003 0.000 0.350 150 M C -1.295 174.914 176.300 -0.151 0.000 1.173 150 M CA -0.787 54.469 55.300 -0.073 0.000 1.052 150 M CB 0.724 33.291 32.600 -0.055 0.000 1.577 150 M HN 0.290 nan 8.290 nan 0.000 0.455 151 L N 6.397 127.527 121.223 -0.156 0.000 2.361 151 L HA 0.204 4.542 4.340 -0.003 0.000 0.278 151 L C 0.028 176.817 176.870 -0.136 0.000 1.113 151 L CA 0.420 55.133 54.840 -0.211 0.000 0.849 151 L CB 0.805 42.756 42.059 -0.181 0.000 1.155 151 L HN 0.695 nan 8.230 nan 0.000 0.452 152 M N 3.389 122.901 119.600 -0.147 0.000 2.557 152 M HA 0.087 4.565 4.480 -0.003 0.000 0.328 152 M C 1.295 177.550 176.300 -0.075 0.000 1.423 152 M CA 0.186 55.428 55.300 -0.097 0.000 1.418 152 M CB -0.337 32.206 32.600 -0.095 0.000 1.381 152 M HN 0.591 nan 8.290 nan 0.000 0.467 153 T N 0.796 115.319 114.554 -0.053 0.000 2.929 153 T HA -0.119 4.229 4.350 -0.003 0.000 0.271 153 T C 1.123 175.811 174.700 -0.019 0.000 1.085 153 T CA 1.451 63.533 62.100 -0.029 0.000 1.125 153 T CB 0.021 68.880 68.868 -0.015 0.000 0.874 153 T HN 0.506 nan 8.240 nan 0.000 0.494 154 E N 0.794 120.981 120.200 -0.023 0.000 2.423 154 E HA 0.262 4.610 4.350 -0.003 0.000 0.198 154 E C -0.077 176.513 176.600 -0.017 0.000 1.038 154 E CA -0.009 56.382 56.400 -0.015 0.000 1.011 154 E CB 0.309 30.001 29.700 -0.013 0.000 1.118 154 E HN 0.427 nan 8.360 nan 0.000 0.451 155 Q N -0.772 119.014 119.800 -0.023 0.000 2.345 155 Q HA 0.309 4.647 4.340 -0.003 0.000 0.275 155 Q C -0.133 175.856 176.000 -0.018 0.000 1.063 155 Q CA -0.600 55.189 55.803 -0.022 0.000 0.819 155 Q CB 1.512 30.228 28.738 -0.037 0.000 1.356 155 Q HN -0.140 nan 8.270 nan 0.000 0.418 156 K N -0.196 120.202 120.400 -0.003 0.000 2.354 156 K HA 0.381 4.699 4.320 -0.003 0.000 0.194 156 K C -0.271 176.341 176.600 0.019 0.000 1.045 156 K CA 0.325 56.619 56.287 0.011 0.000 1.026 156 K CB 1.172 33.683 32.500 0.018 0.000 0.866 156 K HN 0.467 nan 8.250 nan 0.000 0.530 157 A N 0.451 123.277 122.820 0.011 0.000 2.454 157 A HA 0.792 5.110 4.320 -0.003 0.000 0.302 157 A C -1.646 175.929 177.584 -0.015 0.000 1.079 157 A CA -0.628 51.423 52.037 0.023 0.000 0.731 157 A CB 1.309 20.342 19.000 0.054 0.000 1.299 157 A HN 0.126 nan 8.150 nan 0.000 0.413 158 L N 1.915 123.122 121.223 -0.027 0.000 2.493 158 L HA 0.637 4.975 4.340 -0.003 0.000 0.265 158 L C -1.834 174.975 176.870 -0.102 0.000 0.954 158 L CA -0.480 54.318 54.840 -0.070 0.000 0.844 158 L CB 1.654 43.656 42.059 -0.096 0.000 1.302 158 L HN 0.720 nan 8.230 nan 0.000 0.405 159 I N 3.416 123.893 120.570 -0.155 0.000 2.447 159 I HA 0.475 4.643 4.170 -0.003 0.000 0.287 159 I C -1.464 174.482 176.117 -0.286 0.000 1.023 159 I CA -0.344 60.769 61.300 -0.312 0.000 1.083 159 I CB 2.087 39.864 38.000 -0.371 0.000 1.245 159 I HN 0.508 nan 8.210 nan 0.000 0.434 160 D N 3.760 123.981 120.400 -0.298 0.000 2.836 160 D HA 0.454 5.092 4.640 -0.003 0.000 0.215 160 D C 0.250 176.462 176.300 -0.147 0.000 1.255 160 D CA 0.224 54.108 54.000 -0.193 0.000 0.822 160 D CB 1.731 42.454 40.800 -0.129 0.000 1.656 160 D HN 0.811 nan 8.370 nan 0.000 0.511 161 G N 3.210 111.954 108.800 -0.093 0.000 2.323 161 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.292 161 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.292 161 G C 0.768 175.724 174.900 0.093 0.000 1.040 161 G CA 0.770 45.868 45.100 -0.002 0.000 0.942 161 G HN 0.936 nan 8.290 nan 0.000 0.506 162 N N -3.407 115.297 118.700 0.006 0.000 2.878 162 N HA -0.188 4.550 4.740 -0.003 0.000 0.247 162 N C 0.210 175.855 175.510 0.224 0.000 1.021 162 N CA 1.396 54.538 53.050 0.155 0.000 0.873 162 N CB -1.086 37.522 38.487 0.201 0.000 1.128 162 N HN 1.020 nan 8.380 nan 0.000 0.571 163 V N 1.377 121.284 119.914 -0.012 0.000 2.448 163 V HA 0.458 4.576 4.120 -0.003 0.000 0.295 163 V C -0.378 175.654 176.094 -0.103 0.000 1.025 163 V CA -0.569 61.737 62.300 0.010 0.000 0.859 163 V CB 1.189 32.945 31.823 -0.112 0.000 0.988 163 V HN 0.084 nan 8.190 nan 0.000 0.431 164 Y N 5.184 125.467 120.300 -0.028 0.000 2.328 164 Y HA 0.691 5.238 4.550 -0.004 0.000 0.336 164 Y C -0.111 175.774 175.900 -0.026 0.000 0.960 164 Y CA -0.820 57.271 58.100 -0.016 0.000 1.134 164 Y CB 1.686 40.151 38.460 0.009 0.000 1.166 164 Y HN 0.405 nan 8.280 nan 0.000 0.464 165 L N 2.780 124.050 121.223 0.078 0.000 2.346 165 L HA 0.666 5.004 4.340 -0.003 0.000 0.276 165 L C -0.288 176.623 176.870 0.068 0.000 1.006 165 L CA -0.749 54.112 54.840 0.034 0.000 0.817 165 L CB 2.072 44.103 42.059 -0.047 0.000 1.272 165 L HN 0.517 nan 8.230 nan 0.000 0.421 166 S N 0.248 116.006 115.700 0.097 0.000 2.779 166 S HA 0.275 4.743 4.470 -0.003 0.000 0.293 166 S C 0.654 175.387 174.600 0.221 0.000 1.150 166 S CA -0.512 57.800 58.200 0.187 0.000 1.057 166 S CB 1.606 65.014 63.200 0.348 0.000 1.021 166 S HN 0.657 nan 8.310 nan 0.000 0.485 167 S N 3.595 119.381 115.700 0.142 0.000 2.359 167 S HA 0.095 4.563 4.470 -0.003 0.000 0.223 167 S C 1.613 176.378 174.600 0.276 0.000 1.039 167 S CA 1.327 59.617 58.200 0.150 0.000 1.042 167 S CB -1.091 62.166 63.200 0.095 0.000 0.915 167 S HN 1.536 nan 8.310 nan 0.000 0.439 168 G N 1.597 110.465 108.800 0.114 0.000 2.561 168 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.289 168 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.289 168 G C -1.640 173.242 174.900 -0.030 0.000 1.169 168 G CA 0.266 45.288 45.100 -0.130 0.000 0.980 168 G HN 0.393 nan 8.290 nan 0.000 0.550 169 P HA 0.029 nan 4.420 nan 0.000 0.220 169 P C 0.956 178.006 177.300 -0.418 0.000 1.148 169 P CA 2.093 65.001 63.100 -0.320 0.000 0.803 169 P CB -0.092 31.163 31.700 -0.741 0.000 0.782 170 Y N -1.754 118.513 120.300 -0.056 0.000 2.467 170 Y HA 0.279 4.827 4.550 -0.003 0.000 0.259 170 Y C 1.258 177.005 175.900 -0.255 0.000 1.084 170 Y CA -0.186 57.886 58.100 -0.047 0.000 1.275 170 Y CB -0.001 38.453 38.460 -0.011 0.000 1.208 170 Y HN -0.203 nan 8.280 nan 0.000 0.511 171 S N 1.145 116.656 115.700 -0.314 0.000 2.404 171 S HA 0.225 4.693 4.470 -0.003 0.000 0.309 171 S C -0.097 174.187 174.600 -0.526 0.000 1.076 171 S CA -0.312 57.730 58.200 -0.263 0.000 1.095 171 S CB -0.203 62.931 63.200 -0.111 0.000 0.972 171 S HN 0.328 nan 8.310 nan 0.000 0.484 172 H N 2.777 121.900 119.070 0.088 0.000 2.567 172 H HA 0.253 4.807 4.556 -0.004 0.000 0.267 172 H C 1.485 176.864 175.328 0.085 0.000 1.148 172 H CA -0.183 55.914 56.048 0.082 0.000 1.031 172 H CB 0.225 30.037 29.762 0.083 0.000 1.691 172 H HN 0.467 nan 8.280 nan 0.000 0.588 173 S N 0.613 116.385 115.700 0.119 0.000 2.372 173 S HA -0.230 4.238 4.470 -0.003 0.000 0.227 173 S C 2.362 177.032 174.600 0.116 0.000 1.044 173 S CA 1.754 60.022 58.200 0.113 0.000 1.050 173 S CB 0.027 63.270 63.200 0.072 0.000 0.901 173 S HN 0.417 nan 8.310 nan 0.000 0.447 174 S N 0.717 116.478 115.700 0.101 0.000 2.353 174 S HA -0.136 4.332 4.470 -0.003 0.000 0.222 174 S C 2.143 176.820 174.600 0.127 0.000 1.035 174 S CA 1.718 59.977 58.200 0.098 0.000 1.025 174 S CB -0.549 62.697 63.200 0.077 0.000 0.902 174 S HN 0.488 nan 8.310 nan 0.000 0.440 175 V N -0.276 119.731 119.914 0.156 0.000 2.379 175 V HA -0.048 4.070 4.120 -0.003 0.000 0.245 175 V C 2.302 178.478 176.094 0.136 0.000 1.044 175 V CA 1.445 63.858 62.300 0.188 0.000 1.036 175 V CB -0.823 31.133 31.823 0.222 0.000 0.664 175 V HN 0.353 nan 8.190 nan 0.000 0.453 176 M N 0.145 119.824 119.600 0.131 0.000 2.132 176 M HA 0.037 4.515 4.480 -0.003 0.000 0.263 176 M C 2.277 178.649 176.300 0.120 0.000 1.065 176 M CA 1.656 57.022 55.300 0.111 0.000 1.122 176 M CB -1.276 31.408 32.600 0.139 0.000 1.365 176 M HN 0.382 nan 8.290 nan 0.000 0.411 177 L N -0.683 120.619 121.223 0.132 0.000 2.093 177 L HA -0.194 4.144 4.340 -0.003 0.000 0.208 177 L C 2.412 179.353 176.870 0.118 0.000 1.085 177 L CA 1.005 55.925 54.840 0.133 0.000 0.755 177 L CB -0.591 41.542 42.059 0.124 0.000 0.904 177 L HN 0.251 nan 8.230 nan 0.000 0.435 178 E N 0.913 121.184 120.200 0.119 0.000 2.058 178 E HA -0.225 4.123 4.350 -0.003 0.000 0.194 178 E C 2.135 178.796 176.600 0.101 0.000 0.997 178 E CA 1.379 57.853 56.400 0.123 0.000 0.801 178 E CB -0.003 29.806 29.700 0.181 0.000 0.746 178 E HN 0.250 nan 8.360 nan 0.000 0.450 179 I N 0.214 120.825 120.570 0.068 0.000 2.226 179 I HA -0.218 3.950 4.170 -0.003 0.000 0.245 179 I C 2.329 178.510 176.117 0.107 0.000 1.100 179 I CA 0.799 62.116 61.300 0.028 0.000 1.374 179 I CB -1.068 36.907 38.000 -0.042 0.000 1.057 179 I HN 0.094 nan 8.210 nan 0.000 0.413 180 V N 0.974 120.971 119.914 0.138 0.000 2.332 180 V HA -0.303 3.815 4.120 -0.003 0.000 0.248 180 V C 2.613 178.807 176.094 0.168 0.000 1.055 180 V CA 2.148 64.579 62.300 0.220 0.000 1.038 180 V CB -0.658 31.317 31.823 0.253 0.000 0.651 180 V HN 0.466 nan 8.190 nan 0.000 0.450 181 E N -0.059 120.207 120.200 0.110 0.000 2.077 181 E HA -0.253 4.095 4.350 -0.003 0.000 0.193 181 E C 2.195 178.786 176.600 -0.014 0.000 0.989 181 E CA 1.565 58.004 56.400 0.065 0.000 0.800 181 E CB -0.080 29.648 29.700 0.048 0.000 0.746 181 E HN 0.723 nan 8.360 nan 0.000 0.452 182 E N -0.696 119.459 120.200 -0.075 0.000 2.085 182 E HA -0.211 4.137 4.350 -0.003 0.000 0.194 182 E C 1.889 178.261 176.600 -0.381 0.000 0.994 182 E CA 1.329 57.593 56.400 -0.227 0.000 0.801 182 E CB -0.134 29.386 29.700 -0.301 0.000 0.743 182 E HN 0.416 nan 8.360 nan 0.000 0.453 183 Y N -1.453 118.654 120.300 -0.322 0.000 2.314 183 Y HA -0.029 4.518 4.550 -0.004 0.000 0.294 183 Y C 1.550 177.087 175.900 -0.606 0.000 1.119 183 Y CA 0.748 58.475 58.100 -0.622 0.000 1.179 183 Y CB 0.289 38.067 38.460 -1.138 0.000 1.025 183 Y HN 0.007 nan 8.280 nan 0.000 0.541 184 F N -1.246 118.739 119.950 0.058 0.000 2.746 184 F HA 0.512 5.038 4.527 -0.002 0.000 0.313 184 F C 1.134 176.948 175.800 0.023 0.000 1.095 184 F CA 0.193 58.200 58.000 0.010 0.000 1.224 184 F CB 0.313 39.310 39.000 -0.005 0.000 1.060 184 F HN -0.052 nan 8.300 nan 0.000 0.584 185 G N 0.693 109.586 108.800 0.155 0.000 2.603 185 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.686 185 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.686 185 G C 0.292 175.237 174.900 0.075 0.000 1.286 185 G CA -0.225 44.927 45.100 0.086 0.000 0.871 185 G HN 0.085 nan 8.290 nan 0.000 0.568 186 K N -0.581 119.816 120.400 -0.004 0.000 2.057 186 K HA -0.025 4.293 4.320 -0.003 0.000 0.206 186 K C 2.144 178.735 176.600 -0.014 0.000 1.050 186 K CA 2.434 58.698 56.287 -0.039 0.000 0.935 186 K CB -0.430 31.991 32.500 -0.131 0.000 0.715 186 K HN 0.616 nan 8.250 nan 0.000 0.439 187 H N -0.164 118.928 119.070 0.036 0.000 2.352 187 H HA -0.061 4.495 4.556 -0.001 0.000 0.299 187 H C 1.804 177.140 175.328 0.013 0.000 1.097 187 H CA 1.987 58.042 56.048 0.011 0.000 1.311 187 H CB -0.487 29.276 29.762 0.001 0.000 1.377 187 H HN 0.272 nan 8.280 nan 0.000 0.504 188 T N 0.897 115.563 114.554 0.187 0.000 2.788 188 T HA -0.123 4.225 4.350 -0.003 0.000 0.268 188 T C 2.124 176.932 174.700 0.180 0.000 1.044 188 T CA 0.992 63.192 62.100 0.168 0.000 1.139 188 T CB 0.115 69.103 68.868 0.199 0.000 0.867 188 T HN 0.327 nan 8.240 nan 0.000 0.454 189 R N 1.212 121.810 120.500 0.164 0.000 2.081 189 R HA -0.099 4.239 4.340 -0.003 0.000 0.235 189 R C 1.955 178.328 176.300 0.122 0.000 1.131 189 R CA 1.415 57.604 56.100 0.149 0.000 0.960 189 R CB -0.281 30.084 30.300 0.109 0.000 0.856 189 R HN 0.291 nan 8.270 nan 0.000 0.436 190 N N 0.882 119.637 118.700 0.091 0.000 2.188 190 N HA -0.122 4.616 4.740 -0.003 0.000 0.184 190 N C 1.934 177.462 175.510 0.031 0.000 1.018 190 N CA 0.927 54.017 53.050 0.068 0.000 0.858 190 N CB -0.252 38.282 38.487 0.080 0.000 0.989 190 N HN 0.225 nan 8.380 nan 0.000 0.426 191 L N 0.376 121.578 121.223 -0.035 0.000 2.046 191 L HA -0.086 4.252 4.340 -0.003 0.000 0.208 191 L C 2.412 179.265 176.870 -0.028 0.000 1.077 191 L CA 1.412 56.097 54.840 -0.259 0.000 0.747 191 L CB -0.798 40.864 42.059 -0.661 0.000 0.896 191 L HN 0.205 nan 8.230 nan 0.000 0.432 192 G N -0.295 108.639 108.800 0.223 0.000 2.433 192 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.216 192 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.216 192 G C 1.335 176.429 174.900 0.323 0.000 1.186 192 G CA 1.097 46.445 45.100 0.414 0.000 0.779 192 G HN 0.383 nan 8.290 nan 0.000 0.543 193 N N 0.004 118.818 118.700 0.190 0.000 2.094 193 N HA -0.159 4.579 4.740 -0.003 0.000 0.191 193 N C 2.198 177.770 175.510 0.104 0.000 1.023 193 N CA 1.880 55.007 53.050 0.128 0.000 0.857 193 N CB -0.264 38.274 38.487 0.086 0.000 1.013 193 N HN 0.325 nan 8.380 nan 0.000 0.426 194 Q N -0.617 119.242 119.800 0.098 0.000 2.046 194 Q HA -0.059 4.279 4.340 -0.003 0.000 0.200 194 Q C 1.775 177.847 176.000 0.119 0.000 0.975 194 Q CA 1.394 57.239 55.803 0.069 0.000 0.836 194 Q CB -0.732 28.018 28.738 0.020 0.000 0.896 194 Q HN 0.501 nan 8.270 nan 0.000 0.428 195 F N 0.388 120.378 119.950 0.066 0.000 2.087 195 F HA -0.222 4.302 4.527 -0.006 0.000 0.299 195 F C 1.447 177.302 175.800 0.091 0.000 1.100 195 F CA 1.575 59.653 58.000 0.130 0.000 1.226 195 F CB -0.425 38.746 39.000 0.285 0.000 0.983 195 F HN 0.140 nan 8.300 nan 0.000 0.479 196 L N -0.032 121.128 121.223 -0.104 0.000 2.362 196 L HA -0.111 4.227 4.340 -0.003 0.000 0.219 196 L C 1.208 177.973 176.870 -0.174 0.000 1.134 196 L CA 1.045 55.738 54.840 -0.246 0.000 0.807 196 L CB -0.871 41.169 42.059 -0.031 0.000 0.927 196 L HN 0.151 nan 8.230 nan 0.000 0.447 197 S N 0.287 115.929 115.700 -0.096 0.000 3.559 197 S HA -0.168 4.300 4.470 -0.003 0.000 0.369 197 S C 0.794 175.368 174.600 -0.044 0.000 0.987 197 S CA 0.737 58.901 58.200 -0.060 0.000 1.187 197 S CB -1.551 61.600 63.200 -0.081 0.000 0.914 197 S HN 0.744 nan 8.310 nan 0.000 0.480 198 T N 0.000 114.540 114.554 -0.023 0.000 3.816 198 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 198 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 198 T CB 0.000 68.871 68.868 0.004 0.000 0.612 198 T HN 0.000 nan 8.240 nan 0.000 0.658