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 3kxo_1_B DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.035 177.300 -0.441 0.000 1.155 2 P CA 0.000 62.887 63.100 -0.355 0.000 0.800 2 P CB 0.000 31.341 31.700 -0.599 0.000 0.726 3 N N 0.736 119.240 118.700 -0.326 0.000 2.442 3 N HA 0.288 4.947 4.740 -0.134 0.000 0.265 3 N C -1.318 174.025 175.510 -0.279 0.000 1.138 3 N CA 0.084 53.002 53.050 -0.220 0.000 0.956 3 N CB 0.173 38.592 38.487 -0.114 0.000 1.067 3 N HN 0.314 nan 8.380 nan 0.000 0.474 4 Y N 2.275 122.572 120.300 -0.004 0.000 2.328 4 Y HA 0.298 4.766 4.550 -0.137 0.000 0.336 4 Y C 0.163 176.088 175.900 0.041 0.000 0.960 4 Y CA -0.923 57.190 58.100 0.021 0.000 1.134 4 Y CB 1.503 39.911 38.460 -0.086 0.000 1.166 4 Y HN 0.350 nan 8.280 nan 0.000 0.464 5 K N 4.620 125.164 120.400 0.241 0.000 2.450 5 K HA 0.471 4.710 4.320 -0.134 0.000 0.257 5 K C -1.927 174.827 176.600 0.256 0.000 0.953 5 K CA -0.881 55.526 56.287 0.200 0.000 0.844 5 K CB 1.041 33.600 32.500 0.098 0.000 1.103 5 K HN 0.621 nan 8.250 nan 0.000 0.429 6 L N 3.769 125.185 121.223 0.322 0.000 2.275 6 L HA 0.435 4.695 4.340 -0.134 0.000 0.288 6 L C -1.074 175.972 176.870 0.295 0.000 1.046 6 L CA 0.414 55.437 54.840 0.304 0.000 0.805 6 L CB 1.700 43.974 42.059 0.358 0.000 1.193 6 L HN 0.605 nan 8.230 nan 0.000 0.426 7 T N 5.351 120.053 114.554 0.247 0.000 2.786 7 T HA 0.558 4.827 4.350 -0.134 0.000 0.283 7 T C -1.490 173.308 174.700 0.164 0.000 0.992 7 T CA -0.139 62.105 62.100 0.240 0.000 0.954 7 T CB 0.700 69.741 68.868 0.288 0.000 0.934 7 T HN 0.523 nan 8.240 nan 0.000 0.440 8 Y N 1.856 122.074 120.300 -0.136 0.000 2.764 8 Y HA 0.557 5.023 4.550 -0.140 0.000 0.331 8 Y C -1.362 174.323 175.900 -0.359 0.000 1.280 8 Y CA -2.295 55.630 58.100 -0.291 0.000 1.065 8 Y CB 0.826 39.222 38.460 -0.106 0.000 1.319 8 Y HN 0.602 nan 8.280 nan 0.000 0.453 9 F N 1.488 120.928 119.950 -0.851 0.000 2.480 9 F HA 0.110 4.556 4.527 -0.135 0.000 0.319 9 F C 1.044 176.676 175.800 -0.281 0.000 1.230 9 F CA 0.010 57.646 58.000 -0.606 0.000 1.285 9 F CB 0.289 38.822 39.000 -0.777 0.000 1.208 9 F HN 0.456 nan 8.300 nan 0.000 0.579 10 N N 2.890 121.624 118.700 0.056 0.000 2.971 10 N HA 0.189 4.849 4.740 -0.134 0.000 0.294 10 N C -1.363 174.182 175.510 0.059 0.000 1.210 10 N CA 0.045 53.130 53.050 0.060 0.000 1.157 10 N CB -0.552 37.955 38.487 0.032 0.000 1.450 10 N HN 0.551 nan 8.380 nan 0.000 0.527 11 M N -1.278 118.399 119.600 0.128 0.000 2.732 11 M HA 0.414 4.814 4.480 -0.134 0.000 0.272 11 M C 0.383 176.836 176.300 0.256 0.000 1.203 11 M CA -0.991 54.390 55.300 0.134 0.000 0.841 11 M CB 1.673 34.307 32.600 0.056 0.000 1.685 11 M HN -0.204 nan 8.290 nan 0.000 0.492 12 R N 0.956 121.562 120.500 0.177 0.000 2.082 12 R HA 0.178 4.438 4.340 -0.134 0.000 0.228 12 R C 1.359 177.755 176.300 0.160 0.000 1.140 12 R CA 2.051 58.256 56.100 0.176 0.000 0.920 12 R CB -0.917 29.446 30.300 0.105 0.000 0.828 12 R HN 1.048 nan 8.270 nan 0.000 0.430 13 G N 0.732 109.592 108.800 0.100 0.000 2.627 13 G HA2 -0.407 3.473 3.960 -0.134 0.000 0.312 13 G HA3 -0.407 3.473 3.960 -0.134 0.000 0.312 13 G C 0.529 175.387 174.900 -0.070 0.000 1.299 13 G CA 0.901 46.041 45.100 0.066 0.000 0.989 13 G HN 0.426 nan 8.290 nan 0.000 0.547 14 R N 0.775 121.159 120.500 -0.193 0.000 2.275 14 R HA 0.322 4.582 4.340 -0.134 0.000 0.199 14 R C 2.816 178.825 176.300 -0.484 0.000 0.989 14 R CA 1.030 56.962 56.100 -0.279 0.000 1.016 14 R CB -0.177 30.017 30.300 -0.177 0.000 0.918 14 R HN 0.537 nan 8.270 nan 0.000 0.473 15 A N 0.737 123.066 122.820 -0.818 0.000 2.072 15 A HA -0.085 4.155 4.320 -0.134 0.000 0.216 15 A C 1.863 179.323 177.584 -0.207 0.000 1.156 15 A CA 0.670 52.382 52.037 -0.542 0.000 0.701 15 A CB 0.013 18.687 19.000 -0.544 0.000 0.816 15 A HN 0.107 nan 8.150 nan 0.000 0.458 16 E N 0.180 120.315 120.200 -0.108 0.000 2.118 16 E HA -0.194 4.076 4.350 -0.134 0.000 0.195 16 E C 1.583 178.126 176.600 -0.095 0.000 0.992 16 E CA 1.277 57.678 56.400 0.001 0.000 0.804 16 E CB -0.353 29.348 29.700 0.001 0.000 0.741 16 E HN 0.503 nan 8.360 nan 0.000 0.458 17 I N 0.197 120.708 120.570 -0.098 0.000 2.286 17 I HA -0.203 3.887 4.170 -0.134 0.000 0.248 17 I C 1.876 177.918 176.117 -0.124 0.000 1.115 17 I CA 1.207 62.479 61.300 -0.046 0.000 1.392 17 I CB -0.185 37.874 38.000 0.098 0.000 1.065 17 I HN 0.195 nan 8.210 nan 0.000 0.418 18 I N 0.136 120.554 120.570 -0.253 0.000 2.226 18 I HA -0.285 3.805 4.170 -0.134 0.000 0.245 18 I C 2.562 178.346 176.117 -0.554 0.000 1.100 18 I CA 1.245 62.249 61.300 -0.492 0.000 1.374 18 I CB -0.527 37.187 38.000 -0.477 0.000 1.057 18 I HN 0.157 nan 8.210 nan 0.000 0.413 19 R N -0.308 120.002 120.500 -0.317 0.000 2.096 19 R HA -0.177 4.083 4.340 -0.134 0.000 0.235 19 R C 2.344 178.421 176.300 -0.371 0.000 1.127 19 R CA 1.395 57.272 56.100 -0.373 0.000 0.968 19 R CB -0.487 29.687 30.300 -0.209 0.000 0.861 19 R HN 0.293 nan 8.270 nan 0.000 0.440 20 Y N 1.018 121.114 120.300 -0.339 0.000 2.200 20 Y HA -0.116 4.354 4.550 -0.133 0.000 0.290 20 Y C 2.193 178.035 175.900 -0.097 0.000 1.137 20 Y CA 0.555 58.500 58.100 -0.259 0.000 1.163 20 Y CB -0.435 37.881 38.460 -0.240 0.000 0.988 20 Y HN -0.031 nan 8.280 nan 0.000 0.518 21 I N -1.455 119.165 120.570 0.084 0.000 2.179 21 I HA -0.335 3.755 4.170 -0.134 0.000 0.242 21 I C 2.140 178.231 176.117 -0.043 0.000 1.088 21 I CA 1.389 62.707 61.300 0.030 0.000 1.357 21 I CB -0.573 37.265 38.000 -0.271 0.000 1.051 21 I HN 0.085 nan 8.210 nan 0.000 0.409 22 F N 0.737 120.546 119.950 -0.234 0.000 2.095 22 F HA -0.292 4.153 4.527 -0.137 0.000 0.298 22 F C 2.679 178.404 175.800 -0.125 0.000 1.104 22 F CA 0.878 58.708 58.000 -0.283 0.000 1.232 22 F CB -0.399 38.225 39.000 -0.628 0.000 0.987 22 F HN 0.056 nan 8.300 nan 0.000 0.475 23 A N -0.451 122.382 122.820 0.022 0.000 1.877 23 A HA -0.296 3.944 4.320 -0.134 0.000 0.216 23 A C 1.924 179.558 177.584 0.084 0.000 1.186 23 A CA 1.698 53.739 52.037 0.008 0.000 0.620 23 A CB -1.485 17.438 19.000 -0.129 0.000 0.822 23 A HN 0.522 nan 8.150 nan 0.000 0.443 24 Y N 0.352 120.670 120.300 0.030 0.000 2.165 24 Y HA -0.095 4.375 4.550 -0.134 0.000 0.286 24 Y C 1.700 177.648 175.900 0.081 0.000 1.155 24 Y CA 1.867 60.029 58.100 0.102 0.000 1.164 24 Y CB -0.118 38.510 38.460 0.280 0.000 0.978 24 Y HN 0.200 nan 8.280 nan 0.000 0.513 25 L N 0.170 121.466 121.223 0.122 0.000 2.592 25 L HA 0.037 4.297 4.340 -0.134 0.000 0.227 25 L C 0.348 177.226 176.870 0.014 0.000 1.127 25 L CA 0.665 55.528 54.840 0.037 0.000 0.884 25 L CB -0.395 41.725 42.059 0.102 0.000 1.065 25 L HN 0.136 nan 8.230 nan 0.000 0.457 26 D N 1.485 121.897 120.400 0.019 0.000 2.689 26 D HA -0.226 4.333 4.640 -0.134 0.000 0.237 26 D C -0.211 176.122 176.300 0.055 0.000 1.148 26 D CA 0.614 54.631 54.000 0.028 0.000 0.656 26 D CB -0.923 39.872 40.800 -0.010 0.000 1.050 26 D HN 0.251 nan 8.370 nan 0.000 0.426 27 I N 1.272 121.899 120.570 0.096 0.000 2.353 27 I HA 0.132 4.222 4.170 -0.134 0.000 0.293 27 I C 0.889 177.025 176.117 0.031 0.000 0.992 27 I CA -0.901 60.449 61.300 0.082 0.000 1.268 27 I CB 1.307 39.393 38.000 0.145 0.000 1.387 27 I HN -0.074 nan 8.210 nan 0.000 0.478 28 Q N 6.429 126.243 119.800 0.023 0.000 2.314 28 Q HA 0.272 4.532 4.340 -0.134 0.000 0.258 28 Q C -1.015 174.968 176.000 -0.029 0.000 0.954 28 Q CA 0.146 55.943 55.803 -0.010 0.000 0.890 28 Q CB 1.206 29.936 28.738 -0.014 0.000 1.210 28 Q HN 0.597 nan 8.270 nan 0.000 0.410 29 Y N -2.242 117.883 120.300 -0.292 0.000 2.638 29 Y HA 0.478 4.946 4.550 -0.136 0.000 0.335 29 Y C -0.790 175.027 175.900 -0.138 0.000 1.155 29 Y CA -1.319 56.591 58.100 -0.316 0.000 1.046 29 Y CB 1.343 39.310 38.460 -0.821 0.000 1.303 29 Y HN 0.510 nan 8.280 nan 0.000 0.460 30 E N 1.654 121.815 120.200 -0.064 0.000 2.167 30 E HA 0.120 4.389 4.350 -0.134 0.000 0.284 30 E C -1.370 175.249 176.600 0.031 0.000 1.016 30 E CA -0.577 55.773 56.400 -0.084 0.000 0.817 30 E CB 0.731 30.437 29.700 0.010 0.000 1.080 30 E HN 0.681 nan 8.360 nan 0.000 0.397 31 D N 3.907 124.252 120.400 -0.092 0.000 2.524 31 D HA 0.004 4.563 4.640 -0.134 0.000 0.222 31 D C -0.944 175.481 176.300 0.208 0.000 1.142 31 D CA -0.163 53.922 54.000 0.140 0.000 0.973 31 D CB -0.066 40.772 40.800 0.063 0.000 1.025 31 D HN 0.462 nan 8.370 nan 0.000 0.519 32 H N 4.098 123.251 119.070 0.139 0.000 2.782 32 H HA 0.295 4.767 4.556 -0.139 0.000 0.285 32 H C -0.389 175.006 175.328 0.112 0.000 1.093 32 H CA -0.502 55.608 56.048 0.104 0.000 1.410 32 H CB 0.460 30.279 29.762 0.094 0.000 1.439 32 H HN 0.216 nan 8.280 nan 0.000 0.469 33 R N 6.669 127.075 120.500 -0.156 0.000 2.246 33 R HA 0.248 4.508 4.340 -0.134 0.000 0.332 33 R C 0.145 176.284 176.300 -0.268 0.000 0.974 33 R CA -0.631 55.383 56.100 -0.144 0.000 0.837 33 R CB 1.153 31.459 30.300 0.010 0.000 1.145 33 R HN 0.586 nan 8.270 nan 0.000 0.467 34 I N -1.291 119.092 120.570 -0.312 0.000 2.713 34 I HA 0.377 4.466 4.170 -0.134 0.000 0.300 34 I C 0.046 176.163 176.117 -0.000 0.000 1.009 34 I CA -0.735 60.448 61.300 -0.195 0.000 1.305 34 I CB 1.140 39.035 38.000 -0.175 0.000 1.430 34 I HN 0.280 nan 8.210 nan 0.000 0.546 35 E N 3.239 123.474 120.200 0.059 0.000 2.248 35 E HA 0.155 4.425 4.350 -0.134 0.000 0.272 35 E C 0.472 177.185 176.600 0.189 0.000 1.008 35 E CA -0.676 55.786 56.400 0.104 0.000 0.856 35 E CB 1.229 30.969 29.700 0.066 0.000 1.120 35 E HN 0.619 nan 8.360 nan 0.000 0.397 36 Q N 0.826 120.727 119.800 0.168 0.000 2.152 36 Q HA -0.191 4.069 4.340 -0.134 0.000 0.206 36 Q C 1.777 177.922 176.000 0.242 0.000 0.985 36 Q CA 1.771 57.706 55.803 0.220 0.000 0.863 36 Q CB -0.413 28.367 28.738 0.070 0.000 0.904 36 Q HN 0.631 nan 8.270 nan 0.000 0.422 37 A N 1.303 124.215 122.820 0.154 0.000 2.019 37 A HA -0.166 4.074 4.320 -0.134 0.000 0.219 37 A C 1.499 179.168 177.584 0.141 0.000 1.164 37 A CA 1.579 53.691 52.037 0.125 0.000 0.644 37 A CB -0.176 18.873 19.000 0.082 0.000 0.805 37 A HN 0.249 nan 8.150 nan 0.000 0.449 38 D N -1.707 118.797 120.400 0.173 0.000 2.348 38 D HA -0.086 4.474 4.640 -0.134 0.000 0.211 38 D C 1.540 177.983 176.300 0.238 0.000 0.998 38 D CA 0.105 54.207 54.000 0.170 0.000 0.873 38 D CB -0.341 40.552 40.800 0.154 0.000 0.925 38 D HN 0.826 nan 8.370 nan 0.000 0.524 39 W N 2.144 123.487 121.300 0.072 0.000 2.379 39 W HA -0.089 4.559 4.660 -0.020 0.000 0.307 39 W C -1.234 175.319 176.519 0.058 0.000 1.200 39 W CA 0.549 57.939 57.345 0.074 0.000 1.297 39 W CB -0.770 28.798 29.460 0.180 0.000 1.140 39 W HN -0.020 nan 8.180 nan 0.000 0.507 40 P HA -0.265 nan 4.420 nan 0.000 0.216 40 P C 1.333 178.474 177.300 -0.264 0.000 1.157 40 P CA 2.516 65.445 63.100 -0.286 0.000 0.880 40 P CB -0.394 31.247 31.700 -0.098 0.000 0.791 41 E N -0.571 119.552 120.200 -0.128 0.000 2.028 41 E HA -0.152 4.117 4.350 -0.134 0.000 0.191 41 E C 1.998 178.529 176.600 -0.115 0.000 0.988 41 E CA 0.972 57.317 56.400 -0.092 0.000 0.799 41 E CB -0.519 29.168 29.700 -0.021 0.000 0.755 41 E HN 0.100 nan 8.360 nan 0.000 0.447 42 I N 1.087 121.611 120.570 -0.076 0.000 2.163 42 I HA -0.301 3.789 4.170 -0.134 0.000 0.243 42 I C 2.726 178.721 176.117 -0.203 0.000 1.085 42 I CA 1.306 62.590 61.300 -0.026 0.000 1.347 42 I CB -0.347 37.769 38.000 0.194 0.000 1.044 42 I HN 0.133 nan 8.210 nan 0.000 0.408 43 K N 1.139 121.149 120.400 -0.650 0.000 2.074 43 K HA -0.236 4.004 4.320 -0.134 0.000 0.209 43 K C 2.218 178.583 176.600 -0.393 0.000 1.048 43 K CA 2.078 57.831 56.287 -0.890 0.000 0.926 43 K CB -0.124 31.467 32.500 -1.515 0.000 0.713 43 K HN 0.408 nan 8.250 nan 0.000 0.444 44 S N -0.455 115.062 115.700 -0.305 0.000 2.507 44 S HA -0.104 4.286 4.470 -0.134 0.000 0.235 44 S C 1.758 176.279 174.600 -0.131 0.000 0.988 44 S CA 1.406 59.494 58.200 -0.187 0.000 0.944 44 S CB -0.472 62.639 63.200 -0.150 0.000 0.762 44 S HN 0.536 nan 8.310 nan 0.000 0.526 45 T N -0.593 113.893 114.554 -0.113 0.000 3.065 45 T HA 0.374 4.643 4.350 -0.134 0.000 0.252 45 T C 0.476 175.142 174.700 -0.057 0.000 1.099 45 T CA -0.378 61.681 62.100 -0.068 0.000 1.063 45 T CB -0.467 68.380 68.868 -0.036 0.000 0.948 45 T HN 0.348 nan 8.240 nan 0.000 0.506 46 L N 1.996 123.183 121.223 -0.060 0.000 2.292 46 L HA 0.354 4.614 4.340 -0.134 0.000 0.284 46 L C -1.299 175.511 176.870 -0.100 0.000 1.065 46 L CA -2.303 52.520 54.840 -0.028 0.000 0.806 46 L CB 1.230 43.321 42.059 0.053 0.000 1.175 46 L HN -0.088 nan 8.230 nan 0.000 0.431 47 P HA -0.209 nan 4.420 nan 0.000 0.217 47 P C 0.722 177.652 177.300 -0.617 0.000 1.158 47 P CA 1.874 64.764 63.100 -0.350 0.000 0.887 47 P CB 0.113 31.659 31.700 -0.256 0.000 0.792 48 F N -3.696 116.146 119.950 -0.180 0.000 2.688 48 F HA 0.402 4.858 4.527 -0.118 0.000 0.310 48 F C 1.587 177.377 175.800 -0.017 0.000 1.098 48 F CA 0.339 58.259 58.000 -0.133 0.000 1.228 48 F CB 0.012 38.857 39.000 -0.259 0.000 1.042 48 F HN -0.062 nan 8.300 nan 0.000 0.557 49 G N 0.791 109.656 108.800 0.107 0.000 2.153 49 G HA2 -0.257 3.623 3.960 -0.134 0.000 0.252 49 G HA3 -0.257 3.623 3.960 -0.134 0.000 0.252 49 G C 0.191 175.300 174.900 0.348 0.000 0.994 49 G CA 0.116 45.290 45.100 0.123 0.000 0.698 49 G HN 0.178 nan 8.290 nan 0.000 0.521 50 K N -0.155 120.477 120.400 0.385 0.000 2.395 50 K HA 0.779 5.019 4.320 -0.134 0.000 0.247 50 K C 0.380 177.180 176.600 0.334 0.000 0.973 50 K CA -0.789 55.749 56.287 0.418 0.000 0.828 50 K CB 2.342 35.022 32.500 0.301 0.000 1.272 50 K HN 0.551 nan 8.250 nan 0.000 0.439 51 I N -1.389 119.277 120.570 0.161 0.000 2.892 51 I HA 0.566 4.656 4.170 -0.134 0.000 0.306 51 I C -2.458 173.775 176.117 0.193 0.000 1.078 51 I CA -2.580 58.777 61.300 0.095 0.000 1.032 51 I CB 2.083 39.972 38.000 -0.184 0.000 1.229 51 I HN 0.267 nan 8.210 nan 0.000 0.435 52 P HA 0.384 nan 4.420 nan 0.000 0.274 52 P C -0.876 176.481 177.300 0.095 0.000 1.231 52 P CA -0.111 63.032 63.100 0.071 0.000 0.790 52 P CB 1.411 33.011 31.700 -0.168 0.000 0.951 53 I N -1.021 119.622 120.570 0.123 0.000 2.740 53 I HA 0.665 4.754 4.170 -0.134 0.000 0.303 53 I C -1.149 175.043 176.117 0.126 0.000 1.044 53 I CA -1.532 59.851 61.300 0.138 0.000 1.064 53 I CB 2.124 40.226 38.000 0.170 0.000 1.249 53 I HN 0.076 nan 8.210 nan 0.000 0.433 54 L N 3.396 124.689 121.223 0.117 0.000 2.349 54 L HA 0.503 4.763 4.340 -0.134 0.000 0.278 54 L C -0.745 176.217 176.870 0.152 0.000 0.996 54 L CA 0.061 54.995 54.840 0.157 0.000 0.825 54 L CB 1.675 43.825 42.059 0.151 0.000 1.243 54 L HN 0.654 nan 8.230 nan 0.000 0.412 55 E N 4.278 124.576 120.200 0.163 0.000 2.130 55 E HA 0.371 4.640 4.350 -0.134 0.000 0.284 55 E C -1.048 175.625 176.600 0.123 0.000 1.018 55 E CA -0.482 55.986 56.400 0.114 0.000 0.817 55 E CB 1.566 31.315 29.700 0.082 0.000 1.078 55 E HN 0.382 nan 8.360 nan 0.000 0.396 56 V N 4.401 124.361 119.914 0.076 0.000 2.311 56 V HA 0.041 4.081 4.120 -0.134 0.000 0.275 56 V C -0.166 175.897 176.094 -0.052 0.000 1.022 56 V CA -0.714 61.588 62.300 0.004 0.000 0.830 56 V CB 0.922 32.783 31.823 0.063 0.000 1.012 56 V HN 0.763 nan 8.190 nan 0.000 0.452 57 D N 4.694 125.034 120.400 -0.101 0.000 2.686 57 D HA -0.213 4.346 4.640 -0.134 0.000 0.235 57 D C 1.396 177.676 176.300 -0.034 0.000 1.160 57 D CA 1.691 55.648 54.000 -0.073 0.000 0.645 57 D CB -1.042 39.713 40.800 -0.075 0.000 1.039 57 D HN 1.324 nan 8.370 nan 0.000 0.423 58 G N -1.893 106.896 108.800 -0.018 0.000 2.205 58 G HA2 -0.330 3.550 3.960 -0.134 0.000 0.261 58 G HA3 -0.330 3.550 3.960 -0.134 0.000 0.261 58 G C 0.119 175.022 174.900 0.005 0.000 0.980 58 G CA 0.296 45.393 45.100 -0.005 0.000 0.632 58 G HN 0.398 nan 8.290 nan 0.000 0.533 59 L N 2.253 123.479 121.223 0.004 0.000 2.265 59 L HA 0.528 4.787 4.340 -0.134 0.000 0.288 59 L C 0.770 177.656 176.870 0.026 0.000 1.058 59 L CA -0.054 54.792 54.840 0.010 0.000 0.809 59 L CB 1.360 43.417 42.059 -0.003 0.000 1.179 59 L HN 0.097 nan 8.230 nan 0.000 0.429 60 T N 5.369 119.948 114.554 0.041 0.000 2.737 60 T HA 0.468 4.738 4.350 -0.134 0.000 0.296 60 T C 0.284 175.034 174.700 0.084 0.000 0.922 60 T CA -0.249 61.893 62.100 0.070 0.000 1.079 60 T CB -0.024 68.891 68.868 0.079 0.000 0.892 60 T HN 0.254 nan 8.240 nan 0.000 0.514 61 L N 4.176 125.441 121.223 0.070 0.000 2.344 61 L HA 0.660 4.919 4.340 -0.134 0.000 0.272 61 L C 0.492 177.449 176.870 0.145 0.000 1.035 61 L CA -1.072 53.801 54.840 0.054 0.000 0.807 61 L CB 1.115 43.119 42.059 -0.091 0.000 1.237 61 L HN 0.844 nan 8.230 nan 0.000 0.442 62 H N -0.637 118.430 119.070 -0.006 0.000 2.931 62 H HA 0.556 5.049 4.556 -0.106 0.000 0.331 62 H C -1.440 173.863 175.328 -0.041 0.000 1.273 62 H CA -0.939 55.115 56.048 0.010 0.000 1.171 62 H CB 1.269 31.076 29.762 0.074 0.000 1.898 62 H HN 0.375 nan 8.280 nan 0.000 0.562 63 Q N 0.339 120.076 119.800 -0.105 0.000 2.584 63 Q HA -0.156 4.104 4.340 -0.134 0.000 0.235 63 Q C 1.035 176.948 176.000 -0.145 0.000 1.360 63 Q CA 0.722 56.428 55.803 -0.160 0.000 0.626 63 Q CB -1.010 27.531 28.738 -0.328 0.000 0.753 63 Q HN 1.092 nan 8.270 nan 0.000 0.316 64 S N 1.644 117.281 115.700 -0.104 0.000 2.387 64 S HA -0.165 4.225 4.470 -0.134 0.000 0.230 64 S C 1.637 176.134 174.600 -0.171 0.000 1.035 64 S CA 1.660 59.774 58.200 -0.144 0.000 1.014 64 S CB -0.032 63.086 63.200 -0.137 0.000 0.836 64 S HN 0.616 nan 8.310 nan 0.000 0.466 65 L N 0.861 122.006 121.223 -0.130 0.000 2.270 65 L HA 0.216 4.476 4.340 -0.134 0.000 0.210 65 L C 3.123 179.922 176.870 -0.119 0.000 1.104 65 L CA 0.699 55.487 54.840 -0.087 0.000 0.804 65 L CB -0.793 41.259 42.059 -0.012 0.000 0.937 65 L HN 0.439 nan 8.230 nan 0.000 0.450 66 A N 0.942 123.677 122.820 -0.140 0.000 1.877 66 A HA -0.166 4.074 4.320 -0.134 0.000 0.216 66 A C 2.210 179.689 177.584 -0.175 0.000 1.186 66 A CA 1.474 53.419 52.037 -0.154 0.000 0.620 66 A CB -0.580 18.297 19.000 -0.205 0.000 0.822 66 A HN 0.296 nan 8.150 nan 0.000 0.443 67 I N -0.108 120.342 120.570 -0.200 0.000 2.179 67 I HA -0.293 3.797 4.170 -0.134 0.000 0.242 67 I C 2.993 178.946 176.117 -0.273 0.000 1.088 67 I CA 1.117 62.307 61.300 -0.183 0.000 1.357 67 I CB -0.381 37.507 38.000 -0.185 0.000 1.051 67 I HN 0.350 nan 8.210 nan 0.000 0.409 68 A N 0.654 123.216 122.820 -0.430 0.000 1.892 68 A HA -0.286 3.954 4.320 -0.134 0.000 0.218 68 A C 2.456 179.439 177.584 -1.001 0.000 1.188 68 A CA 2.104 53.700 52.037 -0.735 0.000 0.631 68 A CB -0.731 17.784 19.000 -0.809 0.000 0.822 68 A HN 0.368 nan 8.150 nan 0.000 0.447 69 R N -2.153 117.842 120.500 -0.843 0.000 2.075 69 R HA -0.179 4.080 4.340 -0.134 0.000 0.232 69 R C 2.095 178.189 176.300 -0.344 0.000 1.126 69 R CA 1.772 57.507 56.100 -0.610 0.000 0.963 69 R CB -0.496 29.692 30.300 -0.187 0.000 0.858 69 R HN 0.644 nan 8.270 nan 0.000 0.435 70 Y N 1.175 121.276 120.300 -0.331 0.000 2.128 70 Y HA -0.227 4.246 4.550 -0.129 0.000 0.284 70 Y C 1.746 177.505 175.900 -0.235 0.000 1.154 70 Y CA 1.855 59.823 58.100 -0.221 0.000 1.149 70 Y CB -0.305 38.056 38.460 -0.164 0.000 0.976 70 Y HN 0.045 nan 8.280 nan 0.000 0.505 71 L N -0.350 120.648 121.223 -0.374 0.000 2.291 71 L HA -0.130 4.130 4.340 -0.134 0.000 0.214 71 L C 2.256 178.874 176.870 -0.419 0.000 1.120 71 L CA 1.656 56.225 54.840 -0.451 0.000 0.799 71 L CB -0.717 41.043 42.059 -0.499 0.000 0.925 71 L HN 0.420 nan 8.230 nan 0.000 0.446 72 T N -4.754 109.520 114.554 -0.466 0.000 3.044 72 T HA 0.062 4.332 4.350 -0.134 0.000 0.250 72 T C 0.925 175.468 174.700 -0.262 0.000 1.081 72 T CA -0.404 61.464 62.100 -0.387 0.000 1.040 72 T CB 0.013 68.531 68.868 -0.584 0.000 0.962 72 T HN -0.085 nan 8.240 nan 0.000 0.506 73 K N 3.152 123.391 120.400 -0.267 0.000 2.504 73 K HA -0.009 4.231 4.320 -0.134 0.000 0.278 73 K C 0.250 176.763 176.600 -0.145 0.000 1.025 73 K CA 0.396 56.574 56.287 -0.182 0.000 1.093 73 K CB -0.041 32.340 32.500 -0.199 0.000 0.873 73 K HN 0.385 nan 8.250 nan 0.000 0.483 74 N N -0.181 118.464 118.700 -0.093 0.000 2.800 74 N HA -0.173 4.487 4.740 -0.134 0.000 0.250 74 N C 0.140 175.616 175.510 -0.057 0.000 1.078 74 N CA 1.674 54.684 53.050 -0.066 0.000 0.804 74 N CB -1.471 36.977 38.487 -0.065 0.000 1.135 74 N HN 0.814 nan 8.380 nan 0.000 0.565 75 T N -2.738 111.776 114.554 -0.066 0.000 2.949 75 T HA 0.422 4.692 4.350 -0.134 0.000 0.287 75 T C 0.995 175.677 174.700 -0.031 0.000 1.034 75 T CA -0.237 61.840 62.100 -0.038 0.000 1.018 75 T CB 1.979 70.823 68.868 -0.040 0.000 1.135 75 T HN 0.039 nan 8.240 nan 0.000 0.532 76 D N 0.279 120.678 120.400 -0.001 0.000 2.378 76 D HA -0.048 4.511 4.640 -0.134 0.000 0.227 76 D C 1.466 177.709 176.300 -0.095 0.000 1.012 76 D CA 0.368 54.355 54.000 -0.023 0.000 0.905 76 D CB -0.279 40.534 40.800 0.022 0.000 0.895 76 D HN 0.543 nan 8.370 nan 0.000 0.532 77 L N -0.113 121.037 121.223 -0.121 0.000 2.477 77 L HA 0.212 4.471 4.340 -0.134 0.000 0.220 77 L C 2.512 179.381 176.870 -0.003 0.000 1.106 77 L CA 0.505 55.222 54.840 -0.204 0.000 0.851 77 L CB -0.073 41.794 42.059 -0.320 0.000 0.994 77 L HN 0.018 nan 8.230 nan 0.000 0.462 78 A N 0.241 123.067 122.820 0.009 0.000 2.066 78 A HA 0.332 4.572 4.320 -0.134 0.000 0.218 78 A C 1.234 178.867 177.584 0.082 0.000 1.157 78 A CA 0.930 53.027 52.037 0.101 0.000 0.670 78 A CB -0.359 18.645 19.000 0.007 0.000 0.804 78 A HN 0.431 nan 8.150 nan 0.000 0.453 79 G N -1.100 107.705 108.800 0.008 0.000 2.911 79 G HA2 -0.125 3.755 3.960 -0.134 0.000 0.686 79 G HA3 -0.125 3.755 3.960 -0.134 0.000 0.686 79 G C 0.026 174.921 174.900 -0.008 0.000 1.136 79 G CA -0.117 44.980 45.100 -0.005 0.000 0.764 79 G HN 0.181 nan 8.290 nan 0.000 0.626 80 N N -0.282 118.412 118.700 -0.009 0.000 2.109 80 N HA -0.048 4.611 4.740 -0.134 0.000 0.188 80 N C 1.739 177.245 175.510 -0.006 0.000 1.034 80 N CA 1.989 55.034 53.050 -0.009 0.000 0.846 80 N CB -0.176 38.308 38.487 -0.005 0.000 1.010 80 N HN 1.090 nan 8.380 nan 0.000 0.425 81 T N -1.500 113.052 114.554 -0.004 0.000 2.923 81 T HA 0.327 4.597 4.350 -0.134 0.000 0.281 81 T C 0.993 175.679 174.700 -0.022 0.000 0.995 81 T CA -0.708 61.386 62.100 -0.010 0.000 0.985 81 T CB 1.998 70.862 68.868 -0.006 0.000 1.114 81 T HN -0.014 nan 8.240 nan 0.000 0.548 82 E N -0.306 119.876 120.200 -0.030 0.000 2.106 82 E HA -0.118 4.152 4.350 -0.134 0.000 0.192 82 E C 1.794 178.345 176.600 -0.082 0.000 0.984 82 E CA 0.908 57.282 56.400 -0.043 0.000 0.806 82 E CB -0.234 29.445 29.700 -0.035 0.000 0.750 82 E HN 0.567 nan 8.360 nan 0.000 0.458 83 M N 1.304 120.846 119.600 -0.098 0.000 2.086 83 M HA -0.161 4.239 4.480 -0.134 0.000 0.261 83 M C 1.710 177.829 176.300 -0.302 0.000 1.067 83 M CA 1.701 56.879 55.300 -0.203 0.000 1.116 83 M CB -0.001 32.524 32.600 -0.126 0.000 1.348 83 M HN -0.040 nan 8.290 nan 0.000 0.407 84 E N -0.627 119.520 120.200 -0.088 0.000 2.110 84 E HA -0.263 4.007 4.350 -0.134 0.000 0.193 84 E C 2.074 178.666 176.600 -0.013 0.000 0.988 84 E CA 1.578 57.994 56.400 0.027 0.000 0.804 84 E CB -0.205 29.526 29.700 0.051 0.000 0.745 84 E HN 0.672 nan 8.360 nan 0.000 0.458 85 Q N -0.040 119.737 119.800 -0.038 0.000 2.124 85 Q HA -0.185 4.075 4.340 -0.134 0.000 0.202 85 Q C 2.377 178.349 176.000 -0.047 0.000 0.977 85 Q CA 1.358 57.152 55.803 -0.016 0.000 0.850 85 Q CB -0.311 28.427 28.738 -0.002 0.000 0.901 85 Q HN 0.314 nan 8.270 nan 0.000 0.429 86 C N 0.379 119.606 119.300 -0.122 0.000 2.432 86 C HA -0.170 4.210 4.460 -0.134 0.000 0.277 86 C C 2.470 177.402 174.990 -0.096 0.000 1.249 86 C CA 0.827 59.760 59.018 -0.142 0.000 1.725 86 C CB -0.886 26.719 27.740 -0.224 0.000 2.028 86 C HN 0.553 nan 8.230 nan 0.000 0.477 87 H N -0.110 118.957 119.070 -0.006 0.000 2.353 87 H HA -0.056 4.419 4.556 -0.134 0.000 0.300 87 H C 2.359 177.641 175.328 -0.076 0.000 1.090 87 H CA 1.937 57.989 56.048 0.008 0.000 1.327 87 H CB -0.895 28.918 29.762 0.085 0.000 1.383 87 H HN 0.407 nan 8.280 nan 0.000 0.508 88 V N 1.391 121.309 119.914 0.007 0.000 2.261 88 V HA -0.228 3.812 4.120 -0.134 0.000 0.246 88 V C 2.114 178.029 176.094 -0.297 0.000 1.047 88 V CA 2.071 64.256 62.300 -0.191 0.000 1.015 88 V CB -0.373 31.312 31.823 -0.230 0.000 0.642 88 V HN 0.311 nan 8.190 nan 0.000 0.446 89 D N 0.261 120.555 120.400 -0.177 0.000 2.123 89 D HA -0.151 4.409 4.640 -0.134 0.000 0.196 89 D C 2.185 178.403 176.300 -0.136 0.000 0.992 89 D CA 1.732 55.646 54.000 -0.144 0.000 0.833 89 D CB -0.362 40.417 40.800 -0.035 0.000 0.954 89 D HN 0.448 nan 8.370 nan 0.000 0.455 90 A N 0.920 123.682 122.820 -0.095 0.000 1.855 90 A HA -0.135 4.105 4.320 -0.134 0.000 0.215 90 A C 2.207 179.709 177.584 -0.137 0.000 1.191 90 A CA 0.823 52.811 52.037 -0.082 0.000 0.613 90 A CB -0.521 18.461 19.000 -0.029 0.000 0.829 90 A HN 0.115 nan 8.150 nan 0.000 0.442 91 I N 0.099 120.547 120.570 -0.204 0.000 2.208 91 I HA -0.191 3.898 4.170 -0.134 0.000 0.245 91 I C 2.538 178.574 176.117 -0.136 0.000 1.097 91 I CA 1.195 62.348 61.300 -0.245 0.000 1.363 91 I CB -1.309 36.509 38.000 -0.303 0.000 1.051 91 I HN 0.128 nan 8.210 nan 0.000 0.413 92 V N 1.089 120.882 119.914 -0.201 0.000 2.287 92 V HA -0.291 3.749 4.120 -0.134 0.000 0.248 92 V C 2.156 178.244 176.094 -0.011 0.000 1.053 92 V CA 2.075 64.274 62.300 -0.168 0.000 1.027 92 V CB -0.628 30.851 31.823 -0.574 0.000 0.646 92 V HN 0.316 nan 8.190 nan 0.000 0.447 93 D N -0.630 119.742 120.400 -0.047 0.000 2.183 93 D HA -0.098 4.462 4.640 -0.134 0.000 0.203 93 D C 2.295 178.624 176.300 0.049 0.000 0.969 93 D CA 1.413 55.421 54.000 0.014 0.000 0.842 93 D CB -0.261 40.533 40.800 -0.009 0.000 0.957 93 D HN 0.381 nan 8.370 nan 0.000 0.484 94 T N 0.713 115.275 114.554 0.013 0.000 2.708 94 T HA -0.072 4.198 4.350 -0.134 0.000 0.266 94 T C 2.171 176.931 174.700 0.100 0.000 1.037 94 T CA 0.617 62.730 62.100 0.020 0.000 1.146 94 T CB -0.233 68.598 68.868 -0.062 0.000 0.865 94 T HN 0.117 nan 8.240 nan 0.000 0.435 95 L N 0.664 121.966 121.223 0.132 0.000 2.017 95 L HA -0.118 4.142 4.340 -0.134 0.000 0.208 95 L C 2.556 179.591 176.870 0.275 0.000 1.073 95 L CA 1.484 56.449 54.840 0.209 0.000 0.745 95 L CB -0.504 41.680 42.059 0.207 0.000 0.894 95 L HN 0.217 nan 8.230 nan 0.000 0.432 96 D N -0.209 120.390 120.400 0.332 0.000 2.117 96 D HA -0.204 4.355 4.640 -0.134 0.000 0.197 96 D C 1.749 178.185 176.300 0.226 0.000 0.987 96 D CA 1.084 55.279 54.000 0.324 0.000 0.829 96 D CB 0.074 41.044 40.800 0.283 0.000 0.961 96 D HN 0.175 nan 8.370 nan 0.000 0.460 97 D N -0.679 119.830 120.400 0.182 0.000 2.116 97 D HA -0.197 4.363 4.640 -0.134 0.000 0.193 97 D C 1.741 178.151 176.300 0.183 0.000 0.998 97 D CA 0.691 54.780 54.000 0.147 0.000 0.836 97 D CB -0.483 40.384 40.800 0.111 0.000 0.951 97 D HN 0.255 nan 8.370 nan 0.000 0.449 98 F N 0.949 120.948 119.950 0.081 0.000 2.113 98 F HA -0.165 4.283 4.527 -0.132 0.000 0.297 98 F C 2.209 178.129 175.800 0.200 0.000 1.103 98 F CA 1.104 59.155 58.000 0.085 0.000 1.248 98 F CB -0.223 38.835 39.000 0.097 0.000 0.999 98 F HN -0.165 nan 8.300 nan 0.000 0.475 99 M N -0.342 119.389 119.600 0.219 0.000 2.159 99 M HA -0.160 4.240 4.480 -0.134 0.000 0.263 99 M C 2.214 178.730 176.300 0.360 0.000 1.063 99 M CA 1.336 56.799 55.300 0.271 0.000 1.110 99 M CB -1.835 30.914 32.600 0.248 0.000 1.374 99 M HN 0.060 nan 8.290 nan 0.000 0.411 100 S N -0.356 115.486 115.700 0.237 0.000 2.515 100 S HA -0.073 4.317 4.470 -0.134 0.000 0.231 100 S C 2.032 176.670 174.600 0.064 0.000 0.987 100 S CA 0.494 58.824 58.200 0.217 0.000 0.936 100 S CB -0.433 62.863 63.200 0.161 0.000 0.766 100 S HN 0.503 nan 8.310 nan 0.000 0.528 101 C N 0.819 120.051 119.300 -0.113 0.000 2.448 101 C HA 0.171 4.550 4.460 -0.134 0.000 0.280 101 C C 0.830 175.504 174.990 -0.525 0.000 1.398 101 C CA -0.481 58.343 59.018 -0.323 0.000 1.774 101 C CB -1.366 26.091 27.740 -0.472 0.000 1.888 101 C HN 0.421 nan 8.230 nan 0.000 0.519 102 F N 2.926 122.474 119.950 -0.671 0.000 2.504 102 F HA 0.208 4.654 4.527 -0.136 0.000 0.369 102 F C -1.537 173.783 175.800 -0.801 0.000 1.082 102 F CA -1.951 55.379 58.000 -1.118 0.000 1.216 102 F CB 0.123 37.920 39.000 -2.005 0.000 1.108 102 F HN 0.079 nan 8.300 nan 0.000 0.554 103 P HA 0.006 nan 4.420 nan 0.000 0.244 103 P C 0.053 177.407 177.300 0.090 0.000 1.769 103 P CA -0.032 63.032 63.100 -0.060 0.000 1.102 103 P CB -0.272 31.412 31.700 -0.025 0.000 1.937 104 W N 2.674 124.099 121.300 0.208 0.000 2.358 104 W HA -0.012 4.567 4.660 -0.135 0.000 0.303 104 W C 1.839 178.412 176.519 0.091 0.000 1.208 104 W CA 0.903 58.361 57.345 0.189 0.000 1.274 104 W CB -0.633 28.906 29.460 0.133 0.000 1.138 104 W HN 0.257 nan 8.180 nan 0.000 0.515 105 A N 0.241 123.238 122.820 0.295 0.000 2.842 105 A HA 0.261 4.501 4.320 -0.134 0.000 0.298 105 A C -0.205 177.449 177.584 0.117 0.000 1.293 105 A CA -0.304 51.836 52.037 0.170 0.000 0.959 105 A CB -0.665 18.430 19.000 0.158 0.000 1.119 105 A HN -0.008 nan 8.150 nan 0.000 0.564 106 E N 0.373 120.633 120.200 0.100 0.000 2.290 106 E HA 0.247 4.517 4.350 -0.134 0.000 0.277 106 E C 0.927 177.553 176.600 0.042 0.000 1.035 106 E CA 0.002 56.439 56.400 0.061 0.000 0.873 106 E CB 1.041 30.769 29.700 0.046 0.000 1.029 106 E HN 0.206 nan 8.360 nan 0.000 0.419 107 K N 3.145 123.567 120.400 0.037 0.000 2.103 107 K HA 0.008 4.248 4.320 -0.134 0.000 0.204 107 K C -0.097 176.512 176.600 0.015 0.000 1.052 107 K CA 1.100 57.404 56.287 0.028 0.000 0.945 107 K CB 0.244 32.761 32.500 0.030 0.000 0.722 107 K HN 0.224 nan 8.250 nan 0.000 0.443 108 K N 1.948 122.356 120.400 0.013 0.000 2.285 108 K HA 0.104 4.343 4.320 -0.134 0.000 0.286 108 K C -0.456 176.142 176.600 -0.003 0.000 1.072 108 K CA -0.253 56.037 56.287 0.005 0.000 0.913 108 K CB 1.140 33.643 32.500 0.006 0.000 1.067 108 K HN 0.160 nan 8.250 nan 0.000 0.479 109 Q N 1.751 121.546 119.800 -0.010 0.000 2.421 109 Q HA -0.015 4.245 4.340 -0.134 0.000 0.255 109 Q C -0.198 175.791 176.000 -0.019 0.000 1.013 109 Q CA 0.885 56.675 55.803 -0.022 0.000 0.895 109 Q CB 0.459 29.183 28.738 -0.024 0.000 1.271 109 Q HN 0.633 nan 8.270 nan 0.000 0.460 110 D N 0.634 121.018 120.400 -0.027 0.000 2.837 110 D HA -0.232 4.327 4.640 -0.134 0.000 0.195 110 D C 0.726 177.021 176.300 -0.009 0.000 1.033 110 D CA 1.087 55.077 54.000 -0.017 0.000 1.021 110 D CB -1.395 39.398 40.800 -0.012 0.000 1.101 110 D HN 0.376 nan 8.370 nan 0.000 0.431 111 V N 0.749 120.658 119.914 -0.007 0.000 2.649 111 V HA -0.087 3.953 4.120 -0.134 0.000 0.248 111 V C 2.445 178.540 176.094 0.000 0.000 1.054 111 V CA 2.556 64.853 62.300 -0.004 0.000 1.073 111 V CB -0.018 31.803 31.823 -0.002 0.000 0.699 111 V HN 0.214 nan 8.190 nan 0.000 0.463 112 K N 0.176 120.576 120.400 0.001 0.000 2.031 112 K HA -0.218 4.022 4.320 -0.134 0.000 0.205 112 K C 2.111 178.729 176.600 0.030 0.000 1.049 112 K CA 1.879 58.179 56.287 0.022 0.000 0.939 112 K CB -0.196 32.289 32.500 -0.025 0.000 0.717 112 K HN 0.511 nan 8.250 nan 0.000 0.438 113 E N 0.475 120.649 120.200 -0.043 0.000 2.150 113 E HA -0.213 4.057 4.350 -0.134 0.000 0.193 113 E C 1.920 178.534 176.600 0.022 0.000 0.985 113 E CA 1.371 57.741 56.400 -0.050 0.000 0.814 113 E CB 0.008 29.672 29.700 -0.059 0.000 0.752 113 E HN 0.255 nan 8.360 nan 0.000 0.466 114 Q N -0.816 118.991 119.800 0.011 0.000 2.250 114 Q HA 0.155 4.414 4.340 -0.134 0.000 0.200 114 Q C 1.826 177.812 176.000 -0.024 0.000 0.941 114 Q CA 1.176 56.977 55.803 -0.003 0.000 0.872 114 Q CB -0.140 28.595 28.738 -0.004 0.000 0.965 114 Q HN 0.383 nan 8.270 nan 0.000 0.480 115 M N -0.964 118.624 119.600 -0.019 0.000 2.159 115 M HA -0.048 4.352 4.480 -0.134 0.000 0.263 115 M C 1.130 177.328 176.300 -0.170 0.000 1.063 115 M CA 1.383 56.623 55.300 -0.100 0.000 1.110 115 M CB -0.340 32.193 32.600 -0.112 0.000 1.374 115 M HN 0.220 nan 8.290 nan 0.000 0.411 116 F N 0.609 120.422 119.950 -0.228 0.000 2.102 116 F HA -0.227 4.219 4.527 -0.136 0.000 0.298 116 F C 2.265 177.984 175.800 -0.135 0.000 1.105 116 F CA 1.697 59.587 58.000 -0.182 0.000 1.239 116 F CB -0.819 38.080 39.000 -0.167 0.000 0.991 116 F HN 0.279 nan 8.300 nan 0.000 0.474 117 N N 0.168 118.895 118.700 0.046 0.000 2.142 117 N HA -0.147 4.513 4.740 -0.134 0.000 0.186 117 N C 1.779 177.135 175.510 -0.256 0.000 1.023 117 N CA 1.319 54.334 53.050 -0.059 0.000 0.852 117 N CB -0.460 37.990 38.487 -0.062 0.000 0.998 117 N HN 0.424 nan 8.380 nan 0.000 0.424 118 E N 0.828 120.847 120.200 -0.301 0.000 2.051 118 E HA -0.082 4.188 4.350 -0.134 0.000 0.192 118 E C 2.128 178.557 176.600 -0.284 0.000 0.991 118 E CA 0.653 56.785 56.400 -0.445 0.000 0.799 118 E CB -0.103 29.503 29.700 -0.157 0.000 0.748 118 E HN 0.262 nan 8.360 nan 0.000 0.449 119 L N 0.551 121.607 121.223 -0.277 0.000 2.046 119 L HA -0.206 4.054 4.340 -0.134 0.000 0.208 119 L C 2.454 179.338 176.870 0.024 0.000 1.077 119 L CA 0.950 55.629 54.840 -0.268 0.000 0.747 119 L CB -0.311 41.176 42.059 -0.953 0.000 0.896 119 L HN 0.172 nan 8.230 nan 0.000 0.432 120 L N -1.147 120.093 121.223 0.028 0.000 2.072 120 L HA -0.145 4.114 4.340 -0.134 0.000 0.205 120 L C 2.523 179.452 176.870 0.099 0.000 1.079 120 L CA 1.369 56.314 54.840 0.175 0.000 0.752 120 L CB -0.669 41.502 42.059 0.187 0.000 0.906 120 L HN 0.267 nan 8.230 nan 0.000 0.436 121 T N -1.924 112.600 114.554 -0.050 0.000 2.894 121 T HA -0.086 4.184 4.350 -0.134 0.000 0.258 121 T C 1.591 176.365 174.700 0.124 0.000 1.043 121 T CA 1.094 63.162 62.100 -0.054 0.000 1.141 121 T CB -0.189 68.505 68.868 -0.291 0.000 0.873 121 T HN 0.306 nan 8.240 nan 0.000 0.449 122 Y N 0.687 121.028 120.300 0.068 0.000 2.509 122 Y HA 0.246 4.716 4.550 -0.134 0.000 0.270 122 Y C 1.941 177.885 175.900 0.074 0.000 1.103 122 Y CA -0.205 57.930 58.100 0.059 0.000 1.278 122 Y CB 0.191 38.670 38.460 0.033 0.000 1.087 122 Y HN 0.197 nan 8.280 nan 0.000 0.542 123 N N -0.383 118.451 118.700 0.223 0.000 2.503 123 N HA 0.097 4.757 4.740 -0.134 0.000 0.210 123 N C 1.759 177.282 175.510 0.023 0.000 1.077 123 N CA 0.670 53.811 53.050 0.152 0.000 0.855 123 N CB -0.190 38.423 38.487 0.210 0.000 1.323 123 N HN 0.111 nan 8.380 nan 0.000 0.452 124 A N 1.869 124.733 122.820 0.073 0.000 1.883 124 A HA -0.040 4.199 4.320 -0.134 0.000 0.217 124 A C -0.383 177.169 177.584 -0.053 0.000 1.186 124 A CA 1.619 53.604 52.037 -0.087 0.000 0.624 124 A CB -1.537 17.586 19.000 0.204 0.000 0.822 124 A HN 0.146 nan 8.150 nan 0.000 0.444 125 P HA -0.195 nan 4.420 nan 0.000 0.216 125 P C 1.342 178.675 177.300 0.055 0.000 1.153 125 P CA 1.756 64.905 63.100 0.082 0.000 0.858 125 P CB -0.232 31.538 31.700 0.116 0.000 0.789 126 H N -1.200 117.848 119.070 -0.037 0.000 2.319 126 H HA -0.141 4.335 4.556 -0.133 0.000 0.299 126 H C 1.885 177.138 175.328 -0.125 0.000 1.092 126 H CA 1.030 57.045 56.048 -0.056 0.000 1.302 126 H CB -0.513 29.222 29.762 -0.045 0.000 1.373 126 H HN -0.080 nan 8.280 nan 0.000 0.497 127 L N -0.065 121.132 121.223 -0.044 0.000 2.046 127 L HA -0.184 4.075 4.340 -0.134 0.000 0.208 127 L C 1.913 178.668 176.870 -0.192 0.000 1.077 127 L CA 1.511 56.239 54.840 -0.187 0.000 0.747 127 L CB -0.508 41.279 42.059 -0.454 0.000 0.896 127 L HN 0.343 nan 8.230 nan 0.000 0.432 128 M N -0.893 118.579 119.600 -0.212 0.000 2.108 128 M HA -0.212 4.187 4.480 -0.134 0.000 0.261 128 M C 2.335 178.325 176.300 -0.517 0.000 1.066 128 M CA 1.699 56.784 55.300 -0.358 0.000 1.107 128 M CB -1.407 30.971 32.600 -0.370 0.000 1.356 128 M HN 0.424 nan 8.290 nan 0.000 0.406 129 Q N 1.032 120.651 119.800 -0.302 0.000 2.050 129 Q HA -0.156 4.103 4.340 -0.134 0.000 0.202 129 Q C 1.475 177.428 176.000 -0.079 0.000 0.980 129 Q CA 1.880 57.621 55.803 -0.102 0.000 0.840 129 Q CB -0.293 28.452 28.738 0.011 0.000 0.898 129 Q HN 0.409 nan 8.270 nan 0.000 0.424 130 D N -0.341 120.025 120.400 -0.055 0.000 2.144 130 D HA -0.131 4.428 4.640 -0.134 0.000 0.199 130 D C 1.896 178.156 176.300 -0.068 0.000 0.984 130 D CA 0.922 54.906 54.000 -0.026 0.000 0.834 130 D CB -0.133 40.668 40.800 0.001 0.000 0.955 130 D HN 0.296 nan 8.370 nan 0.000 0.465 131 L N 0.570 121.689 121.223 -0.173 0.000 2.046 131 L HA -0.171 4.088 4.340 -0.134 0.000 0.208 131 L C 2.229 178.976 176.870 -0.205 0.000 1.077 131 L CA 1.068 55.758 54.840 -0.251 0.000 0.747 131 L CB -0.252 41.536 42.059 -0.452 0.000 0.896 131 L HN -0.050 nan 8.230 nan 0.000 0.432 132 D N -0.460 119.810 120.400 -0.217 0.000 2.097 132 D HA -0.167 4.393 4.640 -0.134 0.000 0.195 132 D C 2.043 178.313 176.300 -0.049 0.000 0.989 132 D CA 1.738 55.666 54.000 -0.120 0.000 0.827 132 D CB 0.060 40.855 40.800 -0.009 0.000 0.966 132 D HN 0.159 nan 8.370 nan 0.000 0.456 133 T N -0.557 113.982 114.554 -0.024 0.000 2.684 133 T HA -0.220 4.050 4.350 -0.134 0.000 0.267 133 T C 1.755 176.445 174.700 -0.017 0.000 1.036 133 T CA 1.391 63.483 62.100 -0.013 0.000 1.148 133 T CB -0.669 68.200 68.868 0.002 0.000 0.863 133 T HN 0.281 nan 8.240 nan 0.000 0.436 134 Y N 1.234 121.465 120.300 -0.114 0.000 2.181 134 Y HA -0.100 4.370 4.550 -0.133 0.000 0.288 134 Y C 2.155 177.978 175.900 -0.129 0.000 1.146 134 Y CA 0.904 58.930 58.100 -0.123 0.000 1.164 134 Y CB -0.382 37.995 38.460 -0.138 0.000 0.982 134 Y HN 0.090 nan 8.280 nan 0.000 0.515 135 L N 0.748 121.982 121.223 0.019 0.000 2.083 135 L HA 0.043 4.303 4.340 -0.134 0.000 0.209 135 L C 1.783 178.584 176.870 -0.114 0.000 1.083 135 L CA 1.875 56.683 54.840 -0.054 0.000 0.752 135 L CB -1.187 40.822 42.059 -0.083 0.000 0.899 135 L HN 0.439 nan 8.230 nan 0.000 0.433 136 G N -1.096 107.641 108.800 -0.105 0.000 2.305 136 G HA2 -0.121 3.759 3.960 -0.134 0.000 0.287 136 G HA3 -0.121 3.759 3.960 -0.134 0.000 0.287 136 G C 1.197 176.047 174.900 -0.083 0.000 1.036 136 G CA 0.588 45.626 45.100 -0.104 0.000 0.887 136 G HN 1.424 nan 8.290 nan 0.000 0.505 137 G N -1.738 107.020 108.800 -0.070 0.000 2.184 137 G HA2 -0.321 3.558 3.960 -0.134 0.000 0.264 137 G HA3 -0.321 3.558 3.960 -0.134 0.000 0.264 137 G C 0.706 175.564 174.900 -0.070 0.000 0.975 137 G CA 1.224 46.286 45.100 -0.062 0.000 0.642 137 G HN 1.010 nan 8.290 nan 0.000 0.536 138 R N -0.008 120.446 120.500 -0.076 0.000 2.649 138 R HA 0.427 4.687 4.340 -0.134 0.000 0.270 138 R C 1.327 177.563 176.300 -0.105 0.000 1.105 138 R CA -0.276 55.783 56.100 -0.069 0.000 1.193 138 R CB 0.388 30.659 30.300 -0.049 0.000 1.120 138 R HN 0.144 nan 8.270 nan 0.000 0.561 139 E N 0.464 120.585 120.200 -0.132 0.000 2.072 139 E HA -0.092 4.178 4.350 -0.134 0.000 0.190 139 E C -0.100 176.168 176.600 -0.552 0.000 0.982 139 E CA 1.223 57.403 56.400 -0.366 0.000 0.803 139 E CB 0.156 29.621 29.700 -0.391 0.000 0.755 139 E HN 0.387 nan 8.360 nan 0.000 0.453 140 W N -0.567 120.742 121.300 0.016 0.000 2.882 140 W HA 0.359 4.938 4.660 -0.134 0.000 0.345 140 W C 1.191 177.713 176.519 0.005 0.000 1.125 140 W CA -0.759 56.601 57.345 0.024 0.000 1.167 140 W CB 0.477 29.954 29.460 0.029 0.000 1.431 140 W HN -0.232 nan 8.180 nan 0.000 0.543 141 L N 1.206 122.589 121.223 0.266 0.000 2.042 141 L HA -0.087 4.172 4.340 -0.134 0.000 0.210 141 L C 0.261 177.249 176.870 0.197 0.000 1.076 141 L CA 1.434 56.380 54.840 0.177 0.000 0.749 141 L CB -0.366 41.760 42.059 0.111 0.000 0.893 141 L HN 0.274 nan 8.230 nan 0.000 0.432 142 I N -1.055 119.613 120.570 0.163 0.000 2.466 142 I HA 0.514 4.603 4.170 -0.134 0.000 0.289 142 I C 0.677 176.851 176.117 0.096 0.000 1.026 142 I CA -0.124 61.245 61.300 0.116 0.000 1.078 142 I CB 1.318 39.379 38.000 0.102 0.000 1.249 142 I HN 0.156 nan 8.210 nan 0.000 0.429 143 G N 5.402 114.247 108.800 0.075 0.000 2.575 143 G HA2 -0.285 3.595 3.960 -0.134 0.000 0.267 143 G HA3 -0.285 3.595 3.960 -0.134 0.000 0.267 143 G C 0.460 175.432 174.900 0.120 0.000 1.264 143 G CA 0.218 45.359 45.100 0.069 0.000 0.935 143 G HN 0.597 nan 8.290 nan 0.000 0.568 144 N N 0.940 119.700 118.700 0.101 0.000 2.205 144 N HA 0.272 4.932 4.740 -0.134 0.000 0.201 144 N C 0.542 176.156 175.510 0.173 0.000 1.128 144 N CA 1.052 54.202 53.050 0.167 0.000 0.867 144 N CB 0.604 39.153 38.487 0.103 0.000 0.996 144 N HN 1.028 nan 8.380 nan 0.000 0.503 145 S N -1.618 114.038 115.700 -0.073 0.000 2.638 145 S HA 0.362 4.752 4.470 -0.134 0.000 0.274 145 S C -0.446 173.548 174.600 -1.009 0.000 1.157 145 S CA -0.802 57.095 58.200 -0.505 0.000 0.826 145 S CB 2.086 65.131 63.200 -0.258 0.000 1.139 145 S HN -0.156 nan 8.310 nan 0.000 0.474 146 V N 2.488 121.500 119.914 -1.503 0.000 2.763 146 V HA 0.525 4.564 4.120 -0.134 0.000 0.306 146 V C 0.370 176.069 176.094 -0.659 0.000 1.059 146 V CA 1.168 62.688 62.300 -1.299 0.000 1.138 146 V CB 0.561 31.645 31.823 -1.232 0.000 0.940 146 V HN 1.312 nan 8.190 nan 0.000 0.489 147 T N 4.398 118.666 114.554 -0.475 0.000 2.888 147 T HA 0.390 4.660 4.350 -0.134 0.000 0.288 147 T C 0.746 175.145 174.700 -0.502 0.000 1.063 147 T CA -0.191 61.676 62.100 -0.388 0.000 1.010 147 T CB 1.389 70.124 68.868 -0.222 0.000 1.214 147 T HN 0.889 nan 8.240 nan 0.000 0.533 148 W N 0.286 121.237 121.300 -0.582 0.000 2.699 148 W HA 0.226 4.805 4.660 -0.135 0.000 0.249 148 W C 1.444 177.878 176.519 -0.142 0.000 1.280 148 W CA 0.435 57.461 57.345 -0.530 0.000 1.345 148 W CB -1.632 27.603 29.460 -0.374 0.000 1.128 148 W HN 0.808 nan 8.180 nan 0.000 0.642 149 A N 1.868 124.387 122.820 -0.502 0.000 1.902 149 A HA -0.224 4.016 4.320 -0.134 0.000 0.217 149 A C 1.861 179.489 177.584 0.073 0.000 1.181 149 A CA 2.011 53.870 52.037 -0.296 0.000 0.623 149 A CB -0.852 17.972 19.000 -0.293 0.000 0.818 149 A HN 0.184 nan 8.150 nan 0.000 0.443 150 D N -0.702 119.775 120.400 0.127 0.000 2.117 150 D HA -0.113 4.447 4.640 -0.134 0.000 0.198 150 D C 1.661 178.292 176.300 0.553 0.000 0.982 150 D CA 0.981 55.215 54.000 0.391 0.000 0.828 150 D CB -0.363 40.711 40.800 0.456 0.000 0.967 150 D HN 0.383 nan 8.370 nan 0.000 0.464 151 F N 0.588 120.692 119.950 0.257 0.000 2.095 151 F HA -0.204 4.242 4.527 -0.135 0.000 0.298 151 F C 2.416 178.318 175.800 0.169 0.000 1.104 151 F CA 0.472 58.635 58.000 0.271 0.000 1.232 151 F CB -1.347 37.825 39.000 0.287 0.000 0.987 151 F HN 0.018 nan 8.300 nan 0.000 0.475 152 Y N -0.456 119.988 120.300 0.240 0.000 2.263 152 Y HA -0.224 4.245 4.550 -0.135 0.000 0.292 152 Y C 2.514 178.487 175.900 0.121 0.000 1.130 152 Y CA 1.116 59.274 58.100 0.096 0.000 1.179 152 Y CB -0.842 37.641 38.460 0.038 0.000 0.998 152 Y HN 0.263 nan 8.280 nan 0.000 0.532 153 W N 1.187 122.534 121.300 0.078 0.000 2.317 153 W HA -0.275 4.304 4.660 -0.134 0.000 0.318 153 W C 2.023 178.552 176.519 0.017 0.000 1.227 153 W CA 2.139 59.494 57.345 0.016 0.000 1.269 153 W CB -0.393 29.105 29.460 0.063 0.000 1.155 153 W HN 0.132 nan 8.180 nan 0.000 0.484 154 E N 1.065 121.105 120.200 -0.267 0.000 2.077 154 E HA -0.231 4.038 4.350 -0.134 0.000 0.193 154 E C 2.150 178.559 176.600 -0.318 0.000 0.989 154 E CA 1.920 58.098 56.400 -0.369 0.000 0.800 154 E CB -0.672 29.056 29.700 0.047 0.000 0.746 154 E HN 0.469 nan 8.360 nan 0.000 0.452 155 I N 0.160 120.575 120.570 -0.259 0.000 2.202 155 I HA -0.332 3.758 4.170 -0.134 0.000 0.242 155 I C 2.758 178.683 176.117 -0.319 0.000 1.091 155 I CA 0.947 62.068 61.300 -0.297 0.000 1.368 155 I CB -0.304 37.479 38.000 -0.362 0.000 1.058 155 I HN 0.186 nan 8.210 nan 0.000 0.410 156 C N 0.460 119.508 119.300 -0.421 0.000 2.429 156 C HA -0.135 4.244 4.460 -0.134 0.000 0.277 156 C C 3.301 178.137 174.990 -0.256 0.000 1.262 156 C CA 1.353 60.173 59.018 -0.330 0.000 1.733 156 C CB -1.152 26.395 27.740 -0.322 0.000 2.010 156 C HN 0.651 nan 8.230 nan 0.000 0.483 157 S N 0.221 115.630 115.700 -0.484 0.000 2.402 157 S HA -0.166 4.223 4.470 -0.134 0.000 0.229 157 S C 1.565 175.999 174.600 -0.275 0.000 1.021 157 S CA 2.039 59.932 58.200 -0.512 0.000 0.974 157 S CB -0.988 61.488 63.200 -1.206 0.000 0.800 157 S HN 0.602 nan 8.310 nan 0.000 0.484 158 T N 2.272 116.673 114.554 -0.255 0.000 2.684 158 T HA -0.097 4.172 4.350 -0.134 0.000 0.267 158 T C 1.966 176.625 174.700 -0.068 0.000 1.036 158 T CA 2.096 64.115 62.100 -0.135 0.000 1.148 158 T CB -0.980 67.828 68.868 -0.101 0.000 0.863 158 T HN 0.576 nan 8.240 nan 0.000 0.436 159 T N 2.095 116.620 114.554 -0.048 0.000 2.777 159 T HA 0.098 4.368 4.350 -0.134 0.000 0.266 159 T C 1.989 176.792 174.700 0.171 0.000 1.040 159 T CA 0.724 62.859 62.100 0.059 0.000 1.141 159 T CB -0.374 68.531 68.868 0.062 0.000 0.868 159 T HN 0.234 nan 8.240 nan 0.000 0.444 160 L N 0.488 121.774 121.223 0.104 0.000 2.046 160 L HA -0.051 4.209 4.340 -0.134 0.000 0.208 160 L C 2.390 179.367 176.870 0.177 0.000 1.077 160 L CA 1.101 56.041 54.840 0.167 0.000 0.747 160 L CB -0.565 41.584 42.059 0.150 0.000 0.896 160 L HN 0.260 nan 8.230 nan 0.000 0.432 161 L N -1.070 120.197 121.223 0.073 0.000 2.191 161 L HA -0.190 4.070 4.340 -0.134 0.000 0.212 161 L C 2.469 179.346 176.870 0.011 0.000 1.103 161 L CA 0.548 55.415 54.840 0.044 0.000 0.769 161 L CB -0.425 41.632 42.059 -0.004 0.000 0.908 161 L HN 0.065 nan 8.230 nan 0.000 0.438 162 V N -0.518 119.372 119.914 -0.041 0.000 2.287 162 V HA -0.308 3.732 4.120 -0.134 0.000 0.248 162 V C 1.986 177.900 176.094 -0.299 0.000 1.053 162 V CA 2.102 64.258 62.300 -0.241 0.000 1.027 162 V CB -0.545 31.009 31.823 -0.447 0.000 0.646 162 V HN 0.316 nan 8.190 nan 0.000 0.447 163 F N -0.612 119.372 119.950 0.056 0.000 2.698 163 F HA 0.260 4.706 4.527 -0.135 0.000 0.295 163 F C 1.334 177.182 175.800 0.079 0.000 1.124 163 F CA 0.489 58.538 58.000 0.081 0.000 1.426 163 F CB 0.328 39.412 39.000 0.141 0.000 1.120 163 F HN -0.022 nan 8.300 nan 0.000 0.583 164 K N 0.652 121.188 120.400 0.227 0.000 2.814 164 K HA 0.243 4.483 4.320 -0.134 0.000 0.205 164 K C -2.473 174.194 176.600 0.112 0.000 1.093 164 K CA -1.525 54.863 56.287 0.168 0.000 1.035 164 K CB 1.123 33.740 32.500 0.194 0.000 1.220 164 K HN -0.199 nan 8.250 nan 0.000 0.576 165 P HA -0.171 nan 4.420 nan 0.000 0.219 165 P C 0.331 177.669 177.300 0.062 0.000 1.146 165 P CA 1.143 64.274 63.100 0.051 0.000 0.808 165 P CB 0.166 31.885 31.700 0.032 0.000 0.779 166 D N -1.156 119.289 120.400 0.075 0.000 2.325 166 D HA -0.018 4.542 4.640 -0.134 0.000 0.225 166 D C 1.645 178.009 176.300 0.107 0.000 1.096 166 D CA -0.216 53.831 54.000 0.079 0.000 0.844 166 D CB -0.765 40.076 40.800 0.068 0.000 0.925 166 D HN 0.045 nan 8.370 nan 0.000 0.513 167 L N 0.205 121.501 121.223 0.121 0.000 2.051 167 L HA -0.155 4.104 4.340 -0.134 0.000 0.214 167 L C 1.526 178.513 176.870 0.194 0.000 1.076 167 L CA 1.792 56.724 54.840 0.153 0.000 0.758 167 L CB -0.194 41.954 42.059 0.149 0.000 0.890 167 L HN 0.142 nan 8.230 nan 0.000 0.433 168 L N -1.137 120.196 121.223 0.185 0.000 2.965 168 L HA 0.165 4.425 4.340 -0.134 0.000 0.254 168 L C 0.997 177.973 176.870 0.177 0.000 1.220 168 L CA -0.339 54.644 54.840 0.238 0.000 1.023 168 L CB -0.190 42.008 42.059 0.231 0.000 1.355 168 L HN 0.074 nan 8.230 nan 0.000 0.545 169 D N 0.713 121.186 120.400 0.122 0.000 2.219 169 D HA -0.116 4.444 4.640 -0.134 0.000 0.205 169 D C 1.210 177.509 176.300 -0.001 0.000 0.970 169 D CA 1.252 55.286 54.000 0.058 0.000 0.851 169 D CB 0.032 40.859 40.800 0.045 0.000 0.943 169 D HN 0.400 nan 8.370 nan 0.000 0.488 170 N N -0.277 118.389 118.700 -0.058 0.000 2.268 170 N HA 0.008 4.668 4.740 -0.134 0.000 0.204 170 N C -0.277 174.875 175.510 -0.598 0.000 1.124 170 N CA 0.095 52.966 53.050 -0.298 0.000 0.838 170 N CB 0.430 38.687 38.487 -0.384 0.000 0.994 170 N HN 0.163 nan 8.380 nan 0.000 0.489 171 H N -0.465 118.623 119.070 0.031 0.000 2.514 171 H HA 0.131 4.607 4.556 -0.133 0.000 0.226 171 H C -1.963 173.390 175.328 0.041 0.000 1.421 171 H CA -1.237 54.828 56.048 0.028 0.000 1.394 171 H CB 1.075 30.860 29.762 0.037 0.000 1.701 171 H HN 0.161 nan 8.280 nan 0.000 0.515 172 P HA -0.117 nan 4.420 nan 0.000 0.220 172 P C 1.432 178.773 177.300 0.068 0.000 1.148 172 P CA 0.845 63.985 63.100 0.067 0.000 0.803 172 P CB 0.407 32.123 31.700 0.026 0.000 0.782 173 R N -0.571 119.965 120.500 0.060 0.000 2.115 173 R HA 0.064 4.323 4.340 -0.134 0.000 0.226 173 R C 2.519 178.845 176.300 0.045 0.000 1.100 173 R CA 0.787 56.903 56.100 0.028 0.000 0.980 173 R CB -0.640 29.660 30.300 -0.000 0.000 0.875 173 R HN 0.265 nan 8.270 nan 0.000 0.445 174 L N 0.037 121.315 121.223 0.091 0.000 2.109 174 L HA -0.104 4.156 4.340 -0.134 0.000 0.207 174 L C 2.288 179.362 176.870 0.340 0.000 1.086 174 L CA 0.681 55.617 54.840 0.161 0.000 0.760 174 L CB -0.288 41.854 42.059 0.139 0.000 0.910 174 L HN 0.002 nan 8.230 nan 0.000 0.437 175 V N -0.372 119.685 119.914 0.238 0.000 2.295 175 V HA -0.294 3.746 4.120 -0.134 0.000 0.246 175 V C 2.574 178.753 176.094 0.141 0.000 1.049 175 V CA 2.395 64.805 62.300 0.184 0.000 1.024 175 V CB -0.755 31.142 31.823 0.123 0.000 0.648 175 V HN 0.461 nan 8.190 nan 0.000 0.447 176 T N 0.515 115.126 114.554 0.095 0.000 2.699 176 T HA -0.229 4.041 4.350 -0.134 0.000 0.268 176 T C 1.871 176.600 174.700 0.048 0.000 1.036 176 T CA 1.979 64.106 62.100 0.046 0.000 1.147 176 T CB -0.375 68.494 68.868 0.002 0.000 0.862 176 T HN 0.290 nan 8.240 nan 0.000 0.446 177 L N 1.142 122.423 121.223 0.096 0.000 2.046 177 L HA 0.018 4.277 4.340 -0.134 0.000 0.208 177 L C 2.445 179.480 176.870 0.276 0.000 1.077 177 L CA 1.651 56.572 54.840 0.134 0.000 0.747 177 L CB -0.538 41.620 42.059 0.165 0.000 0.896 177 L HN 0.074 nan 8.230 nan 0.000 0.432 178 R N -0.270 120.439 120.500 0.348 0.000 2.094 178 R HA -0.208 4.052 4.340 -0.134 0.000 0.239 178 R C 2.282 178.670 176.300 0.146 0.000 1.137 178 R CA 2.149 58.371 56.100 0.203 0.000 0.943 178 R CB -0.385 29.970 30.300 0.092 0.000 0.850 178 R HN 0.384 nan 8.270 nan 0.000 0.433 179 K N 0.370 120.837 120.400 0.113 0.000 2.147 179 K HA -0.167 4.072 4.320 -0.134 0.000 0.205 179 K C 2.097 178.755 176.600 0.096 0.000 1.049 179 K CA 1.110 57.446 56.287 0.082 0.000 0.936 179 K CB -0.060 32.474 32.500 0.056 0.000 0.722 179 K HN 0.110 nan 8.250 nan 0.000 0.446 180 K N 0.922 121.377 120.400 0.092 0.000 2.057 180 K HA -0.097 4.142 4.320 -0.134 0.000 0.206 180 K C 2.003 178.771 176.600 0.279 0.000 1.050 180 K CA 0.909 57.252 56.287 0.094 0.000 0.935 180 K CB 0.091 32.505 32.500 -0.143 0.000 0.715 180 K HN -0.088 nan 8.250 nan 0.000 0.439 181 V N 1.586 121.714 119.914 0.358 0.000 2.332 181 V HA -0.281 3.759 4.120 -0.134 0.000 0.248 181 V C 2.154 178.392 176.094 0.240 0.000 1.055 181 V CA 1.829 64.387 62.300 0.429 0.000 1.038 181 V CB -0.464 31.631 31.823 0.453 0.000 0.651 181 V HN 0.421 nan 8.190 nan 0.000 0.450 182 Q N -0.490 119.408 119.800 0.164 0.000 2.291 182 Q HA -0.044 4.215 4.340 -0.134 0.000 0.205 182 Q C 2.148 178.192 176.000 0.074 0.000 0.970 182 Q CA 1.367 57.219 55.803 0.082 0.000 0.876 182 Q CB -0.270 28.506 28.738 0.062 0.000 0.935 182 Q HN 0.688 nan 8.270 nan 0.000 0.455 183 A N 0.401 123.289 122.820 0.114 0.000 2.178 183 A HA 0.095 4.335 4.320 -0.134 0.000 0.211 183 A C 0.827 178.491 177.584 0.134 0.000 1.157 183 A CA -0.202 51.899 52.037 0.106 0.000 0.780 183 A CB -0.028 19.035 19.000 0.105 0.000 0.828 183 A HN 0.213 nan 8.150 nan 0.000 0.476 184 I N 1.187 121.867 120.570 0.183 0.000 2.742 184 I HA -0.005 4.084 4.170 -0.134 0.000 0.287 184 I C -1.405 174.795 176.117 0.137 0.000 1.186 184 I CA -1.183 60.244 61.300 0.211 0.000 1.417 184 I CB 0.916 39.099 38.000 0.305 0.000 1.377 184 I HN 0.103 nan 8.210 nan 0.000 0.556 185 P HA -0.254 nan 4.420 nan 0.000 0.215 185 P C 1.389 178.725 177.300 0.059 0.000 1.157 185 P CA 1.595 64.738 63.100 0.071 0.000 0.874 185 P CB 0.187 31.921 31.700 0.057 0.000 0.790 186 A N -0.905 121.953 122.820 0.064 0.000 1.972 186 A HA -0.144 4.096 4.320 -0.134 0.000 0.219 186 A C 2.295 179.911 177.584 0.054 0.000 1.169 186 A CA 1.801 53.870 52.037 0.053 0.000 0.635 186 A CB -1.624 17.385 19.000 0.015 0.000 0.810 186 A HN 0.064 nan 8.150 nan 0.000 0.446 187 V N -0.401 119.526 119.914 0.022 0.000 2.407 187 V HA -0.142 3.897 4.120 -0.134 0.000 0.245 187 V C 3.018 179.060 176.094 -0.087 0.000 1.041 187 V CA 1.561 63.776 62.300 -0.143 0.000 1.040 187 V CB -1.231 30.430 31.823 -0.270 0.000 0.671 187 V HN 0.586 nan 8.190 nan 0.000 0.455 188 A N 0.475 123.284 122.820 -0.018 0.000 1.917 188 A HA -0.283 3.957 4.320 -0.134 0.000 0.219 188 A C 2.141 179.719 177.584 -0.011 0.000 1.182 188 A CA 2.265 54.295 52.037 -0.012 0.000 0.633 188 A CB -0.740 18.271 19.000 0.018 0.000 0.819 188 A HN 0.557 nan 8.150 nan 0.000 0.448 189 N N -1.157 117.559 118.700 0.028 0.000 2.120 189 N HA -0.163 4.497 4.740 -0.134 0.000 0.188 189 N C 1.637 177.194 175.510 0.079 0.000 1.024 189 N CA 1.412 54.491 53.050 0.048 0.000 0.852 189 N CB -0.410 38.120 38.487 0.071 0.000 1.003 189 N HN 0.833 nan 8.380 nan 0.000 0.424 190 W N 1.663 122.914 121.300 -0.082 0.000 2.381 190 W HA -0.073 4.506 4.660 -0.135 0.000 0.301 190 W C 1.690 178.164 176.519 -0.076 0.000 1.205 190 W CA 0.619 57.919 57.345 -0.075 0.000 1.285 190 W CB -0.291 29.093 29.460 -0.127 0.000 1.133 190 W HN -0.032 nan 8.180 nan 0.000 0.521 191 I N 1.814 122.210 120.570 -0.291 0.000 2.286 191 I HA -0.374 3.716 4.170 -0.134 0.000 0.248 191 I C 2.545 178.489 176.117 -0.289 0.000 1.115 191 I CA 2.121 63.219 61.300 -0.336 0.000 1.392 191 I CB -0.472 37.430 38.000 -0.163 0.000 1.065 191 I HN 0.008 nan 8.210 nan 0.000 0.418 192 K N 0.948 121.231 120.400 -0.194 0.000 2.296 192 K HA -0.071 4.169 4.320 -0.134 0.000 0.200 192 K C 1.995 178.486 176.600 -0.183 0.000 1.048 192 K CA 0.950 57.147 56.287 -0.150 0.000 0.966 192 K CB -0.063 32.388 32.500 -0.082 0.000 0.754 192 K HN 0.223 nan 8.250 nan 0.000 0.466 193 R N 1.151 121.503 120.500 -0.246 0.000 2.282 193 R HA 0.106 4.365 4.340 -0.134 0.000 0.195 193 R C 0.376 176.443 176.300 -0.388 0.000 0.909 193 R CA -0.203 55.762 56.100 -0.224 0.000 1.039 193 R CB 0.250 30.500 30.300 -0.083 0.000 1.015 193 R HN 0.262 nan 8.270 nan 0.000 0.513 194 R N 2.187 122.231 120.500 -0.761 0.000 2.694 194 R HA 0.199 4.459 4.340 -0.134 0.000 0.268 194 R C -2.406 173.667 176.300 -0.379 0.000 1.061 194 R CA -1.609 53.935 56.100 -0.927 0.000 1.133 194 R CB -0.489 28.948 30.300 -1.438 0.000 1.020 194 R HN -0.268 nan 8.270 nan 0.000 0.475 195 P HA -0.079 nan 4.420 nan 0.000 0.262 195 P C -1.093 176.154 177.300 -0.089 0.000 1.182 195 P CA 0.090 63.138 63.100 -0.086 0.000 0.761 195 P CB 0.547 32.247 31.700 0.001 0.000 0.795 196 Q N 2.955 122.709 119.800 -0.077 0.000 2.337 196 Q HA 0.364 4.623 4.340 -0.134 0.000 0.255 196 Q C -0.482 175.492 176.000 -0.043 0.000 0.997 196 Q CA -0.002 55.759 55.803 -0.069 0.000 0.925 196 Q CB -0.128 28.567 28.738 -0.070 0.000 1.212 196 Q HN 0.575 nan 8.270 nan 0.000 0.436 197 T N 0.137 114.671 114.554 -0.033 0.000 2.916 197 T HA 0.424 4.694 4.350 -0.134 0.000 0.292 197 T C 0.642 175.321 174.700 -0.035 0.000 1.064 197 T CA -0.906 61.180 62.100 -0.024 0.000 1.011 197 T CB 1.504 70.372 68.868 -0.000 0.000 1.152 197 T HN 0.589 nan 8.240 nan 0.000 0.510 198 K N 0.033 120.407 120.400 -0.042 0.000 2.001 198 K HA 0.111 4.351 4.320 -0.134 0.000 0.208 198 K C 0.463 177.032 176.600 -0.050 0.000 1.048 198 K CA 0.869 57.118 56.287 -0.063 0.000 0.932 198 K CB -0.143 32.315 32.500 -0.071 0.000 0.715 198 K HN 0.590 nan 8.250 nan 0.000 0.437 199 L N 0.000 121.210 121.223 -0.021 0.000 2.949 199 L HA 0.000 4.260 4.340 -0.134 0.000 0.249 199 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 199 L CB 0.000 42.060 42.059 0.001 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502