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 1ch9_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKQKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.297 176.300 -0.006 0.000 1.140 0 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 0 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 1 V N 1.725 121.630 119.914 -0.015 0.000 2.686 1 V HA 0.585 4.705 4.120 -0.001 0.000 0.306 1 V C -1.003 175.066 176.094 -0.043 0.000 1.065 1 V CA -0.643 61.659 62.300 0.003 0.000 0.894 1 V CB 2.126 33.958 31.823 0.015 0.000 1.004 1 V HN 0.681 nan 8.190 nan 0.000 0.424 2 L N 3.466 124.648 121.223 -0.068 0.000 2.357 2 L HA 0.574 4.913 4.340 -0.001 0.000 0.273 2 L C 0.871 177.680 176.870 -0.102 0.000 1.080 2 L CA 0.586 55.259 54.840 -0.279 0.000 0.803 2 L CB 1.840 43.329 42.059 -0.950 0.000 1.174 2 L HN 0.902 nan 8.230 nan 0.000 0.443 3 S N 0.468 116.102 115.700 -0.111 0.000 2.624 3 S HA 0.144 4.614 4.470 -0.001 0.000 0.263 3 S C 0.968 175.622 174.600 0.091 0.000 1.287 3 S CA -0.268 57.937 58.200 0.008 0.000 0.990 3 S CB 0.865 64.055 63.200 -0.016 0.000 0.950 3 S HN 0.630 nan 8.310 nan 0.000 0.561 4 E N 1.484 121.781 120.200 0.161 0.000 2.110 4 E HA -0.023 4.327 4.350 -0.001 0.000 0.193 4 E C 1.992 178.684 176.600 0.154 0.000 0.988 4 E CA 1.870 58.401 56.400 0.219 0.000 0.804 4 E CB -1.126 28.657 29.700 0.140 0.000 0.745 4 E HN 0.851 nan 8.360 nan 0.000 0.458 5 G N 0.013 108.855 108.800 0.070 0.000 2.422 5 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.218 5 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.218 5 G C 1.438 176.348 174.900 0.017 0.000 1.140 5 G CA 0.732 45.855 45.100 0.039 0.000 0.775 5 G HN 0.334 nan 8.290 nan 0.000 0.545 6 E N -0.349 119.823 120.200 -0.045 0.000 2.047 6 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 6 E C 2.189 178.717 176.600 -0.120 0.000 0.987 6 E CA 0.769 57.083 56.400 -0.144 0.000 0.799 6 E CB -0.200 29.331 29.700 -0.282 0.000 0.752 6 E HN 0.696 nan 8.360 nan 0.000 0.449 7 W N 1.496 122.805 121.300 0.016 0.000 2.342 7 W HA -0.189 4.471 4.660 -0.001 0.000 0.297 7 W C 2.426 178.968 176.519 0.038 0.000 1.213 7 W CA 0.731 58.088 57.345 0.020 0.000 1.251 7 W CB -0.049 29.420 29.460 0.014 0.000 1.136 7 W HN 0.135 nan 8.180 nan 0.000 0.526 8 Q N 0.127 120.077 119.800 0.250 0.000 2.124 8 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 8 Q C 2.169 178.273 176.000 0.174 0.000 0.977 8 Q CA 1.387 57.298 55.803 0.180 0.000 0.850 8 Q CB -0.541 28.262 28.738 0.109 0.000 0.901 8 Q HN 0.415 nan 8.270 nan 0.000 0.429 9 L N -0.332 120.969 121.223 0.130 0.000 2.056 9 L HA -0.175 4.165 4.340 -0.001 0.000 0.207 9 L C 2.320 179.311 176.870 0.203 0.000 1.078 9 L CA 0.725 55.648 54.840 0.138 0.000 0.749 9 L CB -0.422 41.673 42.059 0.060 0.000 0.901 9 L HN 0.096 nan 8.230 nan 0.000 0.433 10 V N 0.167 120.191 119.914 0.183 0.000 2.261 10 V HA -0.282 3.838 4.120 -0.001 0.000 0.246 10 V C 2.315 178.568 176.094 0.266 0.000 1.047 10 V CA 1.706 64.137 62.300 0.218 0.000 1.015 10 V CB -0.357 31.578 31.823 0.187 0.000 0.642 10 V HN 0.349 nan 8.190 nan 0.000 0.446 11 L N -0.755 120.629 121.223 0.268 0.000 2.217 11 L HA -0.132 4.208 4.340 -0.001 0.000 0.211 11 L C 2.519 179.536 176.870 0.244 0.000 1.107 11 L CA 1.380 56.370 54.840 0.249 0.000 0.783 11 L CB -0.750 41.426 42.059 0.196 0.000 0.919 11 L HN 0.456 nan 8.230 nan 0.000 0.442 12 H N -0.271 118.882 119.070 0.138 0.000 2.321 12 H HA -0.168 4.387 4.556 -0.001 0.000 0.300 12 H C 2.139 177.505 175.328 0.064 0.000 1.087 12 H CA 2.015 58.118 56.048 0.092 0.000 1.319 12 H CB -0.060 29.750 29.762 0.081 0.000 1.379 12 H HN 0.039 nan 8.280 nan 0.000 0.501 13 V N 0.384 120.321 119.914 0.038 0.000 2.548 13 V HA -0.145 3.974 4.120 -0.001 0.000 0.249 13 V C 2.098 178.088 176.094 -0.174 0.000 1.055 13 V CA 1.612 63.836 62.300 -0.126 0.000 1.065 13 V CB -0.588 31.275 31.823 0.067 0.000 0.681 13 V HN 0.698 nan 8.190 nan 0.000 0.462 14 W N 0.460 121.660 121.300 -0.166 0.000 2.374 14 W HA -0.155 4.505 4.660 -0.001 0.000 0.288 14 W C 2.229 178.622 176.519 -0.210 0.000 1.218 14 W CA 1.490 58.727 57.345 -0.181 0.000 1.245 14 W CB -0.200 29.213 29.460 -0.078 0.000 1.126 14 W HN 0.420 nan 8.180 nan 0.000 0.545 15 A N 0.782 123.557 122.820 -0.075 0.000 1.972 15 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 15 A C 1.971 179.391 177.584 -0.274 0.000 1.169 15 A CA 1.472 53.423 52.037 -0.142 0.000 0.635 15 A CB -0.504 18.456 19.000 -0.065 0.000 0.810 15 A HN 0.089 nan 8.150 nan 0.000 0.446 16 K N -0.241 119.926 120.400 -0.387 0.000 2.062 16 K HA -0.002 4.317 4.320 -0.001 0.000 0.205 16 K C 1.967 178.278 176.600 -0.483 0.000 1.051 16 K CA 1.171 57.220 56.287 -0.398 0.000 0.941 16 K CB -1.102 31.078 32.500 -0.533 0.000 0.719 16 K HN 0.327 nan 8.250 nan 0.000 0.440 17 V N 2.265 121.689 119.914 -0.817 0.000 2.324 17 V HA -0.241 3.879 4.120 -0.001 0.000 0.250 17 V C 2.068 177.652 176.094 -0.850 0.000 1.060 17 V CA 1.838 63.406 62.300 -1.220 0.000 1.042 17 V CB -0.482 30.412 31.823 -1.549 0.000 0.650 17 V HN 0.396 nan 8.190 nan 0.000 0.450 18 E N -0.193 119.603 120.200 -0.673 0.000 2.409 18 E HA -0.085 4.264 4.350 -0.001 0.000 0.198 18 E C 2.137 178.609 176.600 -0.214 0.000 1.024 18 E CA 0.797 56.958 56.400 -0.398 0.000 0.861 18 E CB -0.203 29.335 29.700 -0.271 0.000 0.788 18 E HN 0.634 nan 8.360 nan 0.000 0.521 19 A N 1.286 123.995 122.820 -0.185 0.000 2.121 19 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 19 A C 0.896 178.457 177.584 -0.038 0.000 1.154 19 A CA 1.004 52.991 52.037 -0.083 0.000 0.679 19 A CB 0.254 19.225 19.000 -0.049 0.000 0.795 19 A HN 0.102 nan 8.150 nan 0.000 0.458 20 D N -1.477 118.909 120.400 -0.022 0.000 2.823 20 D HA 0.288 4.927 4.640 -0.001 0.000 0.255 20 D C 0.597 176.946 176.300 0.082 0.000 1.257 20 D CA -0.244 53.788 54.000 0.052 0.000 0.803 20 D CB 0.257 41.117 40.800 0.101 0.000 1.384 20 D HN -0.135 nan 8.370 nan 0.000 0.541 21 V N 1.435 121.332 119.914 -0.029 0.000 2.358 21 V HA -0.132 3.988 4.120 -0.001 0.000 0.246 21 V C 2.564 178.659 176.094 0.001 0.000 1.047 21 V CA 2.144 64.409 62.300 -0.060 0.000 1.035 21 V CB -0.607 31.174 31.823 -0.070 0.000 0.658 21 V HN 0.558 nan 8.190 nan 0.000 0.452 22 A N 0.555 123.378 122.820 0.004 0.000 1.902 22 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 22 A C 2.416 179.994 177.584 -0.010 0.000 1.181 22 A CA 1.960 53.997 52.037 -0.000 0.000 0.623 22 A CB -1.203 17.796 19.000 -0.002 0.000 0.818 22 A HN 0.518 nan 8.150 nan 0.000 0.443 23 G N -1.290 107.502 108.800 -0.014 0.000 2.404 23 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.215 23 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.215 23 G C 1.396 176.228 174.900 -0.113 0.000 1.174 23 G CA 1.278 46.332 45.100 -0.076 0.000 0.780 23 G HN 0.681 nan 8.290 nan 0.000 0.537 24 H N 0.125 119.136 119.070 -0.098 0.000 2.389 24 H HA 0.055 4.610 4.556 -0.001 0.000 0.299 24 H C 2.822 178.095 175.328 -0.092 0.000 1.081 24 H CA 1.285 57.269 56.048 -0.107 0.000 1.345 24 H CB -0.304 29.361 29.762 -0.160 0.000 1.393 24 H HN 0.354 nan 8.280 nan 0.000 0.520 25 G N -0.021 108.802 108.800 0.038 0.000 2.418 25 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.217 25 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.217 25 G C 1.598 176.471 174.900 -0.045 0.000 1.158 25 G CA 0.854 45.952 45.100 -0.004 0.000 0.771 25 G HN 0.409 nan 8.290 nan 0.000 0.545 26 Q N -0.033 119.734 119.800 -0.056 0.000 2.050 26 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 26 Q C 2.139 178.079 176.000 -0.101 0.000 0.980 26 Q CA 1.722 57.474 55.803 -0.086 0.000 0.840 26 Q CB -0.094 28.597 28.738 -0.078 0.000 0.898 26 Q HN 0.340 nan 8.270 nan 0.000 0.424 27 D N 0.224 120.568 120.400 -0.093 0.000 2.123 27 D HA -0.177 4.462 4.640 -0.001 0.000 0.196 27 D C 1.819 178.075 176.300 -0.073 0.000 0.992 27 D CA 1.197 55.144 54.000 -0.088 0.000 0.833 27 D CB -0.174 40.561 40.800 -0.109 0.000 0.954 27 D HN 0.353 nan 8.370 nan 0.000 0.455 28 I N 0.216 120.749 120.570 -0.060 0.000 2.202 28 I HA -0.200 3.969 4.170 -0.001 0.000 0.242 28 I C 2.369 178.390 176.117 -0.159 0.000 1.091 28 I CA 0.614 61.882 61.300 -0.054 0.000 1.368 28 I CB -0.064 37.935 38.000 -0.002 0.000 1.058 28 I HN -0.022 nan 8.210 nan 0.000 0.410 29 L N 0.205 121.286 121.223 -0.237 0.000 2.093 29 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 29 L C 2.481 178.944 176.870 -0.677 0.000 1.085 29 L CA 1.325 55.844 54.840 -0.535 0.000 0.755 29 L CB -0.362 41.417 42.059 -0.467 0.000 0.904 29 L HN 0.228 nan 8.230 nan 0.000 0.435 30 I N -0.483 119.903 120.570 -0.306 0.000 2.252 30 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 30 I C 2.789 178.823 176.117 -0.139 0.000 1.102 30 I CA 0.841 62.054 61.300 -0.145 0.000 1.385 30 I CB -0.229 37.723 38.000 -0.080 0.000 1.064 30 I HN 0.212 nan 8.210 nan 0.000 0.414 31 R N 1.436 121.847 120.500 -0.148 0.000 2.091 31 R HA -0.202 4.137 4.340 -0.001 0.000 0.238 31 R C 2.126 178.345 176.300 -0.135 0.000 1.136 31 R CA 1.691 57.709 56.100 -0.137 0.000 0.959 31 R CB -0.935 29.302 30.300 -0.106 0.000 0.856 31 R HN 0.288 nan 8.270 nan 0.000 0.437 32 L N -0.330 120.782 121.223 -0.185 0.000 2.017 32 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 32 L C 1.849 178.709 176.870 -0.017 0.000 1.073 32 L CA 1.822 56.592 54.840 -0.118 0.000 0.745 32 L CB -0.709 41.209 42.059 -0.235 0.000 0.894 32 L HN 0.131 nan 8.230 nan 0.000 0.432 33 F N 0.267 120.204 119.950 -0.022 0.000 2.216 33 F HA -0.126 4.400 4.527 -0.002 0.000 0.300 33 F C 2.443 178.198 175.800 -0.075 0.000 1.085 33 F CA 1.129 59.104 58.000 -0.042 0.000 1.326 33 F CB -1.059 37.896 39.000 -0.075 0.000 1.027 33 F HN 0.127 nan 8.300 nan 0.000 0.497 34 K N -0.338 120.104 120.400 0.070 0.000 2.057 34 K HA -0.077 4.243 4.320 -0.001 0.000 0.206 34 K C 2.279 178.809 176.600 -0.116 0.000 1.050 34 K CA 1.496 57.766 56.287 -0.028 0.000 0.935 34 K CB -0.292 32.169 32.500 -0.065 0.000 0.715 34 K HN 0.060 nan 8.250 nan 0.000 0.439 35 S N -0.416 115.170 115.700 -0.190 0.000 2.414 35 S HA -0.027 4.442 4.470 -0.001 0.000 0.227 35 S C 0.321 174.484 174.600 -0.729 0.000 1.022 35 S CA 0.684 58.627 58.200 -0.428 0.000 0.958 35 S CB 0.048 62.995 63.200 -0.420 0.000 0.797 35 S HN 0.306 nan 8.310 nan 0.000 0.493 36 H N -0.558 118.400 119.070 -0.187 0.000 2.490 36 H HA 0.237 4.792 4.556 -0.001 0.000 0.230 36 H C -2.465 172.816 175.328 -0.079 0.000 1.417 36 H CA -1.433 54.462 56.048 -0.257 0.000 1.449 36 H CB 0.865 30.292 29.762 -0.558 0.000 1.649 36 H HN 0.148 nan 8.280 nan 0.000 0.519 37 P HA -0.199 nan 4.420 nan 0.000 0.219 37 P C 1.791 179.130 177.300 0.064 0.000 1.146 37 P CA 1.135 64.266 63.100 0.051 0.000 0.808 37 P CB 0.392 32.094 31.700 0.005 0.000 0.779 38 E N -0.024 120.216 120.200 0.067 0.000 2.204 38 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 38 E C 1.381 178.033 176.600 0.086 0.000 0.990 38 E CA 2.043 58.501 56.400 0.097 0.000 0.821 38 E CB -1.613 28.177 29.700 0.149 0.000 0.750 38 E HN 0.322 nan 8.360 nan 0.000 0.477 39 T N -0.476 114.094 114.554 0.026 0.000 2.962 39 T HA -0.087 4.262 4.350 -0.001 0.000 0.270 39 T C 1.928 176.858 174.700 0.383 0.000 1.088 39 T CA 0.825 62.985 62.100 0.100 0.000 1.127 39 T CB -0.297 68.671 68.868 0.166 0.000 0.883 39 T HN 0.114 nan 8.240 nan 0.000 0.493 40 L N 1.589 122.932 121.223 0.200 0.000 2.131 40 L HA 0.080 4.419 4.340 -0.001 0.000 0.210 40 L C 2.354 179.294 176.870 0.118 0.000 1.092 40 L CA 1.570 56.364 54.840 -0.077 0.000 0.759 40 L CB -0.778 41.049 42.059 -0.386 0.000 0.903 40 L HN 0.295 nan 8.230 nan 0.000 0.435 41 E N -0.689 119.587 120.200 0.127 0.000 2.333 41 E HA -0.197 4.152 4.350 -0.001 0.000 0.198 41 E C 1.598 178.277 176.600 0.132 0.000 1.007 41 E CA 0.562 57.032 56.400 0.118 0.000 0.845 41 E CB 0.010 29.780 29.700 0.118 0.000 0.766 41 E HN 0.428 nan 8.360 nan 0.000 0.507 42 K N 0.075 120.584 120.400 0.182 0.000 2.366 42 K HA 0.010 4.329 4.320 -0.001 0.000 0.198 42 K C 0.064 176.577 176.600 -0.145 0.000 1.044 42 K CA 0.402 56.697 56.287 0.013 0.000 0.973 42 K CB 0.141 32.634 32.500 -0.012 0.000 0.767 42 K HN 0.052 nan 8.250 nan 0.000 0.475 43 F N 1.879 121.844 119.950 0.025 0.000 2.291 43 F HA 0.164 4.690 4.527 -0.001 0.000 0.368 43 F C 0.968 176.682 175.800 -0.144 0.000 1.085 43 F CA -0.795 57.159 58.000 -0.077 0.000 1.165 43 F CB 0.883 39.876 39.000 -0.012 0.000 1.429 43 F HN -0.126 nan 8.300 nan 0.000 0.503 44 D N 1.303 121.689 120.400 -0.024 0.000 2.265 44 D HA -0.154 4.485 4.640 -0.001 0.000 0.208 44 D C 1.947 178.204 176.300 -0.071 0.000 0.977 44 D CA 1.179 55.157 54.000 -0.036 0.000 0.871 44 D CB 0.066 40.830 40.800 -0.060 0.000 0.925 44 D HN 0.528 nan 8.370 nan 0.000 0.485 45 R N -0.729 119.628 120.500 -0.237 0.000 2.275 45 R HA 0.029 4.368 4.340 -0.001 0.000 0.199 45 R C 0.903 177.076 176.300 -0.212 0.000 0.989 45 R CA 0.435 56.339 56.100 -0.326 0.000 1.016 45 R CB 0.189 30.139 30.300 -0.584 0.000 0.918 45 R HN 0.160 nan 8.270 nan 0.000 0.473 46 F N -0.007 120.007 119.950 0.106 0.000 2.767 46 F HA 0.152 4.679 4.527 -0.001 0.000 0.323 46 F C 1.588 177.273 175.800 -0.190 0.000 1.091 46 F CA -0.393 57.558 58.000 -0.082 0.000 1.192 46 F CB 0.104 38.946 39.000 -0.264 0.000 1.056 46 F HN -0.135 nan 8.300 nan 0.000 0.571 47 K N 1.277 121.741 120.400 0.107 0.000 2.555 47 K HA -0.111 4.209 4.320 -0.001 0.000 0.193 47 K C 1.324 177.934 176.600 0.018 0.000 1.032 47 K CA 1.251 57.546 56.287 0.014 0.000 1.004 47 K CB -0.697 31.833 32.500 0.050 0.000 0.804 47 K HN 0.409 nan 8.250 nan 0.000 0.496 48 H N 0.401 119.476 119.070 0.008 0.000 2.551 48 H HA 0.152 4.707 4.556 -0.001 0.000 0.266 48 H C 0.358 175.685 175.328 -0.002 0.000 0.964 48 H CA -0.359 55.691 56.048 0.004 0.000 1.180 48 H CB -0.349 29.420 29.762 0.012 0.000 1.408 48 H HN 0.095 nan 8.280 nan 0.000 0.563 49 L N 2.158 123.076 121.223 -0.509 0.000 2.410 49 L HA 0.058 4.397 4.340 -0.001 0.000 0.273 49 L C 1.127 177.888 176.870 -0.181 0.000 1.144 49 L CA 0.120 54.726 54.840 -0.389 0.000 0.863 49 L CB 0.981 42.811 42.059 -0.381 0.000 1.140 49 L HN 0.160 nan 8.230 nan 0.000 0.463 50 K N 0.878 121.214 120.400 -0.107 0.000 2.335 50 K HA 0.102 4.422 4.320 -0.001 0.000 0.195 50 K C 0.540 177.107 176.600 -0.055 0.000 1.058 50 K CA 0.448 56.697 56.287 -0.062 0.000 0.988 50 K CB 0.581 33.064 32.500 -0.028 0.000 0.880 50 K HN 0.779 nan 8.250 nan 0.000 0.513 51 T N -2.536 111.984 114.554 -0.056 0.000 2.887 51 T HA 0.194 4.543 4.350 -0.001 0.000 0.292 51 T C 0.756 175.429 174.700 -0.046 0.000 1.087 51 T CA -0.899 61.175 62.100 -0.043 0.000 1.009 51 T CB 2.333 71.182 68.868 -0.031 0.000 1.203 51 T HN 0.074 nan 8.240 nan 0.000 0.518 52 E N 0.390 120.568 120.200 -0.036 0.000 2.110 52 E HA -0.091 4.259 4.350 -0.001 0.000 0.193 52 E C 2.199 178.776 176.600 -0.039 0.000 0.988 52 E CA 1.231 57.611 56.400 -0.035 0.000 0.804 52 E CB -0.525 29.157 29.700 -0.031 0.000 0.745 52 E HN 0.753 nan 8.360 nan 0.000 0.458 53 A N 1.143 123.942 122.820 -0.034 0.000 1.908 53 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 53 A C 1.946 179.510 177.584 -0.034 0.000 1.181 53 A CA 1.757 53.776 52.037 -0.031 0.000 0.627 53 A CB -0.510 18.475 19.000 -0.024 0.000 0.818 53 A HN 0.362 nan 8.150 nan 0.000 0.445 54 E N -0.814 119.363 120.200 -0.039 0.000 2.106 54 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 54 E C 2.107 178.668 176.600 -0.065 0.000 0.984 54 E CA 1.249 57.623 56.400 -0.044 0.000 0.806 54 E CB -0.243 29.425 29.700 -0.052 0.000 0.750 54 E HN 0.667 nan 8.360 nan 0.000 0.458 55 M N 0.640 120.191 119.600 -0.081 0.000 2.086 55 M HA -0.197 4.283 4.480 -0.001 0.000 0.261 55 M C 2.082 178.330 176.300 -0.087 0.000 1.067 55 M CA 1.585 56.823 55.300 -0.103 0.000 1.116 55 M CB -0.222 32.335 32.600 -0.072 0.000 1.348 55 M HN -0.066 nan 8.290 nan 0.000 0.407 56 K N 0.229 120.591 120.400 -0.063 0.000 2.209 56 K HA -0.079 4.241 4.320 -0.001 0.000 0.204 56 K C 1.832 178.405 176.600 -0.045 0.000 1.048 56 K CA 1.355 57.608 56.287 -0.056 0.000 0.940 56 K CB -0.233 32.239 32.500 -0.047 0.000 0.729 56 K HN 0.312 nan 8.250 nan 0.000 0.451 57 A N 0.927 123.726 122.820 -0.035 0.000 2.178 57 A HA 0.014 4.333 4.320 -0.001 0.000 0.211 57 A C 1.020 178.599 177.584 -0.008 0.000 1.157 57 A CA 0.034 52.061 52.037 -0.018 0.000 0.780 57 A CB 0.133 19.128 19.000 -0.009 0.000 0.828 57 A HN 0.151 nan 8.150 nan 0.000 0.476 58 S N 0.217 115.902 115.700 -0.024 0.000 2.448 58 S HA 0.156 4.625 4.470 -0.001 0.000 0.279 58 S C 0.880 175.485 174.600 0.008 0.000 1.195 58 S CA -0.422 57.777 58.200 -0.001 0.000 1.051 58 S CB 0.414 63.592 63.200 -0.036 0.000 0.948 58 S HN 0.396 nan 8.310 nan 0.000 0.493 59 E N 3.644 123.872 120.200 0.046 0.000 2.208 59 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 59 E C 0.903 177.559 176.600 0.093 0.000 0.988 59 E CA 0.964 57.397 56.400 0.054 0.000 0.828 59 E CB 0.011 29.744 29.700 0.055 0.000 0.763 59 E HN 0.790 nan 8.360 nan 0.000 0.478 60 D N 0.409 120.899 120.400 0.149 0.000 2.117 60 D HA -0.093 4.547 4.640 -0.001 0.000 0.198 60 D C 2.047 178.525 176.300 0.296 0.000 0.982 60 D CA 0.412 54.569 54.000 0.261 0.000 0.828 60 D CB -0.010 41.011 40.800 0.370 0.000 0.967 60 D HN 0.086 nan 8.370 nan 0.000 0.464 61 L N 0.469 121.716 121.223 0.040 0.000 2.046 61 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 61 L C 2.149 178.981 176.870 -0.063 0.000 1.077 61 L CA 1.429 56.061 54.840 -0.347 0.000 0.747 61 L CB -0.140 41.542 42.059 -0.628 0.000 0.896 61 L HN -0.064 nan 8.230 nan 0.000 0.432 62 K N -0.005 120.385 120.400 -0.016 0.000 2.057 62 K HA -0.216 4.104 4.320 -0.001 0.000 0.207 62 K C 2.088 178.724 176.600 0.059 0.000 1.049 62 K CA 1.609 57.900 56.287 0.007 0.000 0.931 62 K CB 0.008 32.509 32.500 0.002 0.000 0.714 62 K HN 0.307 nan 8.250 nan 0.000 0.440 63 K N -0.717 119.747 120.400 0.108 0.000 2.057 63 K HA -0.218 4.101 4.320 -0.001 0.000 0.207 63 K C 2.204 178.911 176.600 0.177 0.000 1.049 63 K CA 1.744 58.110 56.287 0.132 0.000 0.931 63 K CB -0.348 32.245 32.500 0.156 0.000 0.714 63 K HN 0.303 nan 8.250 nan 0.000 0.440 64 H N 0.403 119.574 119.070 0.167 0.000 2.389 64 H HA -0.029 4.527 4.556 -0.001 0.000 0.299 64 H C 2.045 177.465 175.328 0.154 0.000 1.081 64 H CA 1.688 57.869 56.048 0.222 0.000 1.345 64 H CB -0.410 29.591 29.762 0.399 0.000 1.393 64 H HN 0.259 nan 8.280 nan 0.000 0.520 65 G N -0.276 108.553 108.800 0.048 0.000 2.440 65 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 65 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 65 G C 1.823 176.707 174.900 -0.028 0.000 1.154 65 G CA 1.156 46.243 45.100 -0.021 0.000 0.767 65 G HN 0.378 nan 8.290 nan 0.000 0.552 66 V N 0.789 120.702 119.914 -0.001 0.000 2.358 66 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 66 V C 3.153 179.248 176.094 0.002 0.000 1.047 66 V CA 2.318 64.622 62.300 0.008 0.000 1.035 66 V CB -0.866 30.971 31.823 0.024 0.000 0.658 66 V HN 0.382 nan 8.190 nan 0.000 0.452 67 T N 0.122 114.666 114.554 -0.018 0.000 2.684 67 T HA -0.192 4.158 4.350 -0.001 0.000 0.267 67 T C 1.943 176.616 174.700 -0.045 0.000 1.036 67 T CA 1.811 63.898 62.100 -0.022 0.000 1.148 67 T CB -0.270 68.584 68.868 -0.022 0.000 0.863 67 T HN 0.277 nan 8.240 nan 0.000 0.436 68 V N 1.471 121.307 119.914 -0.130 0.000 2.261 68 V HA -0.120 3.999 4.120 -0.001 0.000 0.246 68 V C 2.494 178.601 176.094 0.021 0.000 1.047 68 V CA 1.572 63.837 62.300 -0.058 0.000 1.015 68 V CB -0.638 31.148 31.823 -0.062 0.000 0.642 68 V HN 0.448 nan 8.190 nan 0.000 0.446 69 L N -0.590 120.663 121.223 0.050 0.000 2.156 69 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 69 L C 2.590 179.577 176.870 0.195 0.000 1.095 69 L CA 1.523 56.458 54.840 0.158 0.000 0.770 69 L CB -0.937 41.187 42.059 0.108 0.000 0.914 69 L HN 0.372 nan 8.230 nan 0.000 0.439 70 T N 0.203 114.820 114.554 0.105 0.000 2.746 70 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 70 T C 2.037 176.782 174.700 0.074 0.000 1.039 70 T CA 1.404 63.563 62.100 0.098 0.000 1.142 70 T CB -0.122 68.783 68.868 0.061 0.000 0.866 70 T HN 0.439 nan 8.240 nan 0.000 0.444 71 A N 1.068 123.916 122.820 0.046 0.000 1.898 71 A HA 0.026 4.346 4.320 -0.001 0.000 0.216 71 A C 2.223 179.783 177.584 -0.040 0.000 1.181 71 A CA 1.154 53.202 52.037 0.018 0.000 0.620 71 A CB -0.719 18.300 19.000 0.031 0.000 0.819 71 A HN 0.402 nan 8.150 nan 0.000 0.442 72 L N 0.116 121.295 121.223 -0.073 0.000 2.056 72 L HA 0.042 4.381 4.340 -0.001 0.000 0.207 72 L C 2.400 179.073 176.870 -0.328 0.000 1.078 72 L CA 2.244 56.936 54.840 -0.246 0.000 0.749 72 L CB -1.132 40.780 42.059 -0.245 0.000 0.901 72 L HN 0.294 nan 8.230 nan 0.000 0.433 73 G N -0.867 107.849 108.800 -0.140 0.000 2.469 73 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.219 73 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.219 73 G C 1.595 176.400 174.900 -0.159 0.000 1.150 73 G CA 0.920 45.910 45.100 -0.183 0.000 0.763 73 G HN 0.641 nan 8.290 nan 0.000 0.561 74 A N 0.491 123.272 122.820 -0.064 0.000 1.930 74 A HA 0.096 4.415 4.320 -0.001 0.000 0.217 74 A C 2.404 179.945 177.584 -0.072 0.000 1.175 74 A CA 1.259 53.270 52.037 -0.043 0.000 0.627 74 A CB -0.288 18.709 19.000 -0.004 0.000 0.815 74 A HN 0.389 nan 8.150 nan 0.000 0.443 75 I N -0.382 120.128 120.570 -0.099 0.000 2.202 75 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 75 I C 2.318 178.378 176.117 -0.095 0.000 1.091 75 I CA 1.013 62.273 61.300 -0.066 0.000 1.368 75 I CB -0.314 37.624 38.000 -0.103 0.000 1.058 75 I HN 0.264 nan 8.210 nan 0.000 0.410 76 L N 0.449 121.535 121.223 -0.229 0.000 2.079 76 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 76 L C 2.339 179.057 176.870 -0.253 0.000 1.081 76 L CA 1.472 56.185 54.840 -0.212 0.000 0.752 76 L CB -0.579 41.216 42.059 -0.441 0.000 0.896 76 L HN 0.189 nan 8.230 nan 0.000 0.433 77 K N -0.293 119.970 120.400 -0.227 0.000 2.362 77 K HA -0.096 4.224 4.320 -0.001 0.000 0.200 77 K C 1.728 178.199 176.600 -0.215 0.000 1.046 77 K CA 0.515 56.691 56.287 -0.184 0.000 0.952 77 K CB 0.106 32.547 32.500 -0.099 0.000 0.753 77 K HN 0.087 nan 8.250 nan 0.000 0.466 78 K N 0.911 121.190 120.400 -0.202 0.000 2.432 78 K HA -0.000 4.319 4.320 -0.001 0.000 0.196 78 K C -0.002 176.398 176.600 -0.334 0.000 1.038 78 K CA 0.412 56.595 56.287 -0.173 0.000 0.986 78 K CB 0.057 32.531 32.500 -0.043 0.000 0.782 78 K HN 0.082 nan 8.250 nan 0.000 0.485 79 K N -0.040 119.904 120.400 -0.761 0.000 3.156 79 K HA -0.258 4.062 4.320 -0.001 0.000 0.266 79 K C 0.679 176.714 176.600 -0.941 0.000 0.966 79 K CA 0.301 55.585 56.287 -1.672 0.000 0.719 79 K CB -1.915 29.791 32.500 -1.323 0.000 1.333 79 K HN 0.493 nan 8.250 nan 0.000 0.468 80 G N -0.508 107.996 108.800 -0.493 0.000 2.234 80 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.235 80 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.235 80 G C -0.083 174.361 174.900 -0.760 0.000 0.997 80 G CA 0.311 45.161 45.100 -0.417 0.000 0.623 80 G HN 0.587 nan 8.290 nan 0.000 0.514 81 H N 1.252 120.102 119.070 -0.366 0.000 2.768 81 H HA 0.440 4.996 4.556 -0.000 0.000 0.219 81 H C 1.385 176.623 175.328 -0.149 0.000 1.898 81 H CA 0.504 56.405 56.048 -0.245 0.000 1.313 81 H CB -0.476 29.186 29.762 -0.167 0.000 1.701 81 H HN 0.780 nan 8.280 nan 0.000 0.534 82 H N -0.429 118.659 119.070 0.030 0.000 2.785 82 H HA 0.076 4.631 4.556 -0.001 0.000 0.268 82 H C 0.850 176.199 175.328 0.035 0.000 1.153 82 H CA -0.123 55.942 56.048 0.029 0.000 1.111 82 H CB 0.637 30.418 29.762 0.032 0.000 1.633 82 H HN 0.456 nan 8.280 nan 0.000 0.576 83 E N 1.883 122.209 120.200 0.209 0.000 2.097 83 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 83 E C 1.964 178.631 176.600 0.111 0.000 1.000 83 E CA 1.356 57.853 56.400 0.160 0.000 0.804 83 E CB -0.348 29.404 29.700 0.087 0.000 0.740 83 E HN 0.497 nan 8.360 nan 0.000 0.454 84 A N 1.296 124.170 122.820 0.090 0.000 1.968 84 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 84 A C 1.989 179.613 177.584 0.068 0.000 1.169 84 A CA 1.388 53.465 52.037 0.066 0.000 0.638 84 A CB -0.310 18.720 19.000 0.050 0.000 0.812 84 A HN 0.170 nan 8.150 nan 0.000 0.446 85 E N -0.509 119.739 120.200 0.081 0.000 2.150 85 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 85 E C 1.636 178.275 176.600 0.065 0.000 0.985 85 E CA 0.702 57.145 56.400 0.071 0.000 0.814 85 E CB -0.199 29.545 29.700 0.074 0.000 0.752 85 E HN 0.421 nan 8.360 nan 0.000 0.466 86 L N 0.546 121.806 121.223 0.062 0.000 2.313 86 L HA -0.006 4.334 4.340 -0.001 0.000 0.214 86 L C 1.647 178.539 176.870 0.037 0.000 1.119 86 L CA 1.365 56.219 54.840 0.024 0.000 0.809 86 L CB -0.147 41.894 42.059 -0.031 0.000 0.933 86 L HN -0.026 nan 8.230 nan 0.000 0.449 87 K N -0.045 120.387 120.400 0.053 0.000 2.002 87 K HA -0.122 4.197 4.320 -0.001 0.000 0.209 87 K C -0.472 176.169 176.600 0.067 0.000 1.048 87 K CA 1.758 58.080 56.287 0.057 0.000 0.930 87 K CB -1.132 31.399 32.500 0.052 0.000 0.714 87 K HN 0.300 nan 8.250 nan 0.000 0.438 88 P HA -0.144 nan 4.420 nan 0.000 0.219 88 P C 1.384 178.754 177.300 0.116 0.000 1.150 88 P CA 0.902 64.050 63.100 0.080 0.000 0.814 88 P CB 0.087 31.831 31.700 0.073 0.000 0.787 89 L N 0.284 121.577 121.223 0.117 0.000 2.056 89 L HA -0.036 4.304 4.340 -0.001 0.000 0.207 89 L C 2.467 179.457 176.870 0.200 0.000 1.078 89 L CA 1.956 56.886 54.840 0.150 0.000 0.749 89 L CB -1.540 40.562 42.059 0.072 0.000 0.901 89 L HN -0.095 nan 8.230 nan 0.000 0.433 90 A N -1.058 121.849 122.820 0.145 0.000 1.877 90 A HA -0.294 4.026 4.320 -0.001 0.000 0.216 90 A C 2.330 180.052 177.584 0.230 0.000 1.186 90 A CA 1.870 54.047 52.037 0.234 0.000 0.620 90 A CB -0.788 18.311 19.000 0.165 0.000 0.822 90 A HN 0.634 nan 8.150 nan 0.000 0.443 91 Q N 0.241 120.121 119.800 0.133 0.000 2.084 91 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 91 Q C 2.252 178.272 176.000 0.033 0.000 0.978 91 Q CA 2.385 58.225 55.803 0.061 0.000 0.844 91 Q CB -0.204 28.559 28.738 0.042 0.000 0.898 91 Q HN 0.792 nan 8.270 nan 0.000 0.426 92 S N -1.088 114.670 115.700 0.097 0.000 2.406 92 S HA -0.148 4.322 4.470 -0.001 0.000 0.228 92 S C 1.327 175.882 174.600 -0.075 0.000 1.020 92 S CA 1.207 59.422 58.200 0.024 0.000 0.965 92 S CB -0.396 62.846 63.200 0.069 0.000 0.798 92 S HN 0.522 nan 8.310 nan 0.000 0.488 93 H N 0.920 119.993 119.070 0.006 0.000 2.548 93 H HA 0.533 5.089 4.556 -0.001 0.000 0.268 93 H C 2.128 177.313 175.328 -0.238 0.000 0.975 93 H CA 0.715 56.763 56.048 -0.001 0.000 1.195 93 H CB -0.051 29.826 29.762 0.192 0.000 1.397 93 H HN 0.581 nan 8.280 nan 0.000 0.572 94 A N -0.562 122.072 122.820 -0.309 0.000 1.920 94 A HA 0.005 4.324 4.320 -0.001 0.000 0.209 94 A C 2.085 179.246 177.584 -0.705 0.000 1.229 94 A CA 1.253 52.782 52.037 -0.846 0.000 0.671 94 A CB -0.248 18.336 19.000 -0.694 0.000 0.886 94 A HN 0.347 nan 8.150 nan 0.000 0.461 95 T N -0.744 113.588 114.554 -0.371 0.000 2.953 95 T HA 0.050 4.399 4.350 -0.001 0.000 0.247 95 T C 1.967 176.529 174.700 -0.229 0.000 1.029 95 T CA 1.223 63.161 62.100 -0.270 0.000 1.144 95 T CB -0.063 68.713 68.868 -0.153 0.000 0.870 95 T HN 0.405 nan 8.240 nan 0.000 0.446 96 K N 0.393 120.675 120.400 -0.197 0.000 2.076 96 K HA 0.011 4.330 4.320 -0.001 0.000 0.204 96 K C 2.036 178.510 176.600 -0.211 0.000 1.051 96 K CA 0.809 56.992 56.287 -0.172 0.000 0.949 96 K CB 0.220 32.639 32.500 -0.135 0.000 0.726 96 K HN 0.128 nan 8.250 nan 0.000 0.443 97 Q N 0.274 119.913 119.800 -0.268 0.000 2.350 97 Q HA 0.080 4.420 4.340 -0.001 0.000 0.225 97 Q C -0.380 175.465 176.000 -0.258 0.000 0.878 97 Q CA 0.132 55.775 55.803 -0.268 0.000 0.935 97 Q CB 0.714 29.247 28.738 -0.340 0.000 1.099 97 Q HN 0.099 nan 8.270 nan 0.000 0.527 98 K N 1.302 121.484 120.400 -0.365 0.000 4.856 98 K HA -0.141 4.179 4.320 -0.001 0.000 0.306 98 K C -1.057 175.410 176.600 -0.223 0.000 0.895 98 K CA 0.213 56.215 56.287 -0.473 0.000 0.963 98 K CB -0.672 31.627 32.500 -0.335 0.000 1.737 98 K HN 0.109 nan 8.250 nan 0.000 0.424 99 I N 3.595 124.090 120.570 -0.124 0.000 2.330 99 I HA 0.245 4.415 4.170 -0.001 0.000 0.286 99 I C -1.782 174.486 176.117 0.251 0.000 1.025 99 I CA -2.796 58.564 61.300 0.100 0.000 1.197 99 I CB 0.534 38.699 38.000 0.275 0.000 1.358 99 I HN 0.156 nan 8.210 nan 0.000 0.467 100 P HA 0.189 nan 4.420 nan 0.000 0.272 100 P C 1.216 178.542 177.300 0.042 0.000 1.230 100 P CA -0.399 62.716 63.100 0.024 0.000 0.788 100 P CB 1.500 33.026 31.700 -0.289 0.000 0.949 101 I N 0.851 121.446 120.570 0.041 0.000 2.264 101 I HA -0.228 3.941 4.170 -0.001 0.000 0.248 101 I C 2.169 178.213 176.117 -0.122 0.000 1.111 101 I CA 1.775 63.040 61.300 -0.057 0.000 1.382 101 I CB -1.409 36.526 38.000 -0.107 0.000 1.060 101 I HN 0.434 nan 8.210 nan 0.000 0.418 102 K N 0.641 120.928 120.400 -0.187 0.000 2.113 102 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 102 K C 2.039 178.312 176.600 -0.545 0.000 1.047 102 K CA 1.589 57.660 56.287 -0.360 0.000 0.928 102 K CB -0.350 31.958 32.500 -0.320 0.000 0.716 102 K HN 0.205 nan 8.250 nan 0.000 0.446 103 Y N 0.189 120.236 120.300 -0.421 0.000 2.373 103 Y HA 0.015 4.565 4.550 -0.001 0.000 0.293 103 Y C 1.791 177.659 175.900 -0.054 0.000 1.129 103 Y CA 0.476 58.437 58.100 -0.231 0.000 1.226 103 Y CB -0.388 38.122 38.460 0.082 0.000 1.000 103 Y HN -0.007 nan 8.280 nan 0.000 0.549 104 L N -0.513 120.777 121.223 0.113 0.000 2.156 104 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 104 L C 2.056 178.975 176.870 0.082 0.000 1.095 104 L CA 1.203 56.117 54.840 0.123 0.000 0.770 104 L CB -0.468 41.625 42.059 0.057 0.000 0.914 104 L HN 0.174 nan 8.230 nan 0.000 0.439 105 E N -0.055 120.126 120.200 -0.033 0.000 2.072 105 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 105 E C 2.150 178.817 176.600 0.112 0.000 0.985 105 E CA 1.094 57.493 56.400 -0.002 0.000 0.801 105 E CB -0.089 29.563 29.700 -0.081 0.000 0.750 105 E HN 0.295 nan 8.360 nan 0.000 0.452 106 F N 0.765 120.706 119.950 -0.016 0.000 2.134 106 F HA -0.141 4.385 4.527 -0.001 0.000 0.299 106 F C 2.289 178.093 175.800 0.007 0.000 1.097 106 F CA 0.603 58.520 58.000 -0.139 0.000 1.264 106 F CB -0.752 38.012 39.000 -0.393 0.000 1.001 106 F HN 0.025 nan 8.300 nan 0.000 0.479 107 I N -0.949 119.769 120.570 0.245 0.000 2.546 107 I HA -0.242 3.927 4.170 -0.001 0.000 0.255 107 I C 2.226 178.437 176.117 0.157 0.000 1.163 107 I CA 0.791 62.200 61.300 0.180 0.000 1.457 107 I CB -0.202 37.907 38.000 0.182 0.000 1.092 107 I HN -0.012 nan 8.210 nan 0.000 0.434 108 S N 0.385 116.183 115.700 0.162 0.000 2.368 108 S HA -0.269 4.200 4.470 -0.001 0.000 0.225 108 S C 1.847 176.543 174.600 0.161 0.000 1.030 108 S CA 1.732 60.020 58.200 0.147 0.000 0.999 108 S CB -0.300 62.984 63.200 0.140 0.000 0.844 108 S HN 0.569 nan 8.310 nan 0.000 0.459 109 E N 1.295 121.602 120.200 0.180 0.000 2.077 109 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 109 E C 2.100 178.812 176.600 0.186 0.000 0.989 109 E CA 1.075 57.588 56.400 0.189 0.000 0.800 109 E CB -0.258 29.573 29.700 0.218 0.000 0.746 109 E HN 0.475 nan 8.360 nan 0.000 0.452 110 A N 0.955 123.872 122.820 0.160 0.000 1.930 110 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 110 A C 2.153 179.824 177.584 0.145 0.000 1.175 110 A CA 1.192 53.303 52.037 0.124 0.000 0.627 110 A CB -0.532 18.506 19.000 0.064 0.000 0.815 110 A HN 0.334 nan 8.150 nan 0.000 0.443 111 I N -0.382 120.270 120.570 0.136 0.000 2.179 111 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 111 I C 2.278 178.471 176.117 0.127 0.000 1.088 111 I CA 1.338 62.715 61.300 0.129 0.000 1.357 111 I CB -0.287 37.795 38.000 0.138 0.000 1.051 111 I HN 0.290 nan 8.210 nan 0.000 0.409 112 I N -0.027 120.654 120.570 0.185 0.000 2.226 112 I HA -0.350 3.820 4.170 -0.001 0.000 0.245 112 I C 2.644 178.905 176.117 0.240 0.000 1.100 112 I CA 1.642 63.096 61.300 0.256 0.000 1.374 112 I CB -0.544 37.641 38.000 0.308 0.000 1.057 112 I HN 0.315 nan 8.210 nan 0.000 0.413 113 H N 0.501 119.653 119.070 0.136 0.000 2.321 113 H HA -0.148 4.408 4.556 -0.001 0.000 0.300 113 H C 2.160 177.543 175.328 0.092 0.000 1.087 113 H CA 2.138 58.262 56.048 0.128 0.000 1.319 113 H CB -0.050 29.762 29.762 0.083 0.000 1.379 113 H HN 0.039 nan 8.280 nan 0.000 0.501 114 V N 0.842 120.833 119.914 0.129 0.000 2.358 114 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 114 V C 2.641 178.693 176.094 -0.071 0.000 1.047 114 V CA 1.684 63.995 62.300 0.018 0.000 1.035 114 V CB -0.538 31.325 31.823 0.066 0.000 0.658 114 V HN 0.442 nan 8.190 nan 0.000 0.452 115 L N -0.374 120.776 121.223 -0.122 0.000 2.083 115 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 115 L C 2.596 179.281 176.870 -0.309 0.000 1.083 115 L CA 2.155 56.811 54.840 -0.307 0.000 0.752 115 L CB -0.891 40.608 42.059 -0.932 0.000 0.899 115 L HN 0.468 nan 8.230 nan 0.000 0.433 116 H N -0.095 118.832 119.070 -0.238 0.000 2.389 116 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 116 H C 2.334 177.629 175.328 -0.055 0.000 1.081 116 H CA 1.723 57.821 56.048 0.083 0.000 1.345 116 H CB 0.174 30.055 29.762 0.198 0.000 1.393 116 H HN 0.130 nan 8.280 nan 0.000 0.520 117 S N -0.110 115.436 115.700 -0.258 0.000 2.387 117 S HA -0.020 4.449 4.470 -0.001 0.000 0.226 117 S C 1.980 176.399 174.600 -0.302 0.000 1.026 117 S CA 1.123 59.132 58.200 -0.318 0.000 0.972 117 S CB 0.038 63.058 63.200 -0.301 0.000 0.814 117 S HN 0.471 nan 8.310 nan 0.000 0.477 118 R N 0.032 120.331 120.500 -0.335 0.000 2.223 118 R HA 0.154 4.493 4.340 -0.001 0.000 0.198 118 R C 0.210 176.090 176.300 -0.699 0.000 0.984 118 R CA 0.646 56.428 56.100 -0.530 0.000 1.018 118 R CB 0.153 30.056 30.300 -0.662 0.000 0.945 118 R HN 0.415 nan 8.270 nan 0.000 0.479 119 H N -0.088 118.919 119.070 -0.106 0.000 2.674 119 H HA 0.185 4.740 4.556 -0.001 0.000 0.235 119 H C -1.935 173.400 175.328 0.012 0.000 1.330 119 H CA -1.624 54.396 56.048 -0.048 0.000 1.052 119 H CB 0.954 30.683 29.762 -0.055 0.000 1.954 119 H HN 0.078 nan 8.280 nan 0.000 0.566 120 P HA -0.110 nan 4.420 nan 0.000 0.218 120 P C 1.778 179.141 177.300 0.105 0.000 1.148 120 P CA 1.181 64.287 63.100 0.009 0.000 0.822 120 P CB 0.014 31.642 31.700 -0.119 0.000 0.784 121 G N -0.298 108.560 108.800 0.095 0.000 2.484 121 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.218 121 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.218 121 G C 1.378 176.372 174.900 0.157 0.000 1.130 121 G CA 0.313 45.477 45.100 0.106 0.000 0.784 121 G HN 0.257 nan 8.290 nan 0.000 0.543 122 N N -0.688 118.140 118.700 0.214 0.000 2.204 122 N HA 0.167 4.907 4.740 -0.001 0.000 0.219 122 N C -0.835 174.893 175.510 0.363 0.000 1.151 122 N CA -0.229 52.979 53.050 0.264 0.000 0.867 122 N CB 0.716 39.325 38.487 0.204 0.000 1.043 122 N HN 0.208 nan 8.380 nan 0.000 0.516 123 F N 0.703 120.728 119.950 0.127 0.000 2.541 123 F HA 0.423 4.949 4.527 -0.001 0.000 0.368 123 F C 0.868 176.757 175.800 0.148 0.000 1.530 123 F CA -0.931 57.154 58.000 0.140 0.000 1.102 123 F CB 0.114 39.217 39.000 0.172 0.000 1.382 123 F HN -0.174 nan 8.300 nan 0.000 0.541 124 G N 0.419 109.256 108.800 0.061 0.000 2.553 124 G HA2 0.368 4.328 3.960 -0.001 0.000 0.278 124 G HA3 0.368 4.328 3.960 -0.001 0.000 0.278 124 G C 1.119 175.940 174.900 -0.131 0.000 1.349 124 G CA 0.037 45.140 45.100 0.005 0.000 1.037 124 G HN 0.460 nan 8.290 nan 0.000 0.508 125 A N -0.670 122.095 122.820 -0.092 0.000 1.883 125 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 125 A C 2.022 179.514 177.584 -0.154 0.000 1.186 125 A CA 2.287 54.248 52.037 -0.126 0.000 0.624 125 A CB -0.538 18.419 19.000 -0.073 0.000 0.822 125 A HN 0.529 nan 8.150 nan 0.000 0.444 126 D N 0.046 120.379 120.400 -0.112 0.000 2.117 126 D HA -0.053 4.586 4.640 -0.001 0.000 0.197 126 D C 2.231 178.450 176.300 -0.136 0.000 0.987 126 D CA 1.582 55.520 54.000 -0.102 0.000 0.829 126 D CB -0.480 40.282 40.800 -0.062 0.000 0.961 126 D HN 0.431 nan 8.370 nan 0.000 0.460 127 A N 0.740 123.465 122.820 -0.157 0.000 1.930 127 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 127 A C 2.142 179.493 177.584 -0.390 0.000 1.175 127 A CA 1.648 53.586 52.037 -0.165 0.000 0.627 127 A CB -0.647 18.325 19.000 -0.046 0.000 0.815 127 A HN 0.240 nan 8.150 nan 0.000 0.443 128 Q N -0.519 118.844 119.800 -0.728 0.000 2.084 128 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 128 Q C 2.037 177.856 176.000 -0.300 0.000 0.978 128 Q CA 1.604 56.902 55.803 -0.843 0.000 0.844 128 Q CB -0.525 27.754 28.738 -0.765 0.000 0.898 128 Q HN 0.569 nan 8.270 nan 0.000 0.426 129 G N 0.315 108.983 108.800 -0.221 0.000 2.440 129 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.218 129 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.218 129 G C 1.446 176.274 174.900 -0.120 0.000 1.154 129 G CA 0.917 45.937 45.100 -0.134 0.000 0.767 129 G HN 0.502 nan 8.290 nan 0.000 0.552 130 A N 0.192 122.933 122.820 -0.131 0.000 1.902 130 A HA 0.025 4.344 4.320 -0.001 0.000 0.217 130 A C 2.326 179.841 177.584 -0.116 0.000 1.181 130 A CA 2.252 54.204 52.037 -0.142 0.000 0.623 130 A CB -0.370 18.558 19.000 -0.119 0.000 0.818 130 A HN 0.395 nan 8.150 nan 0.000 0.443 131 M N 0.521 120.110 119.600 -0.018 0.000 2.117 131 M HA -0.124 4.356 4.480 -0.001 0.000 0.262 131 M C 1.694 178.022 176.300 0.048 0.000 1.065 131 M CA 2.214 57.564 55.300 0.084 0.000 1.114 131 M CB -0.811 31.989 32.600 0.333 0.000 1.361 131 M HN 0.510 nan 8.290 nan 0.000 0.408 132 N N -0.049 118.667 118.700 0.027 0.000 2.120 132 N HA -0.199 4.541 4.740 -0.001 0.000 0.188 132 N C 1.720 177.221 175.510 -0.016 0.000 1.024 132 N CA 1.760 54.824 53.050 0.023 0.000 0.852 132 N CB -0.177 38.314 38.487 0.006 0.000 1.003 132 N HN 0.443 nan 8.380 nan 0.000 0.424 133 K N -0.411 119.948 120.400 -0.069 0.000 2.063 133 K HA -0.081 4.239 4.320 -0.001 0.000 0.208 133 K C 1.898 178.433 176.600 -0.108 0.000 1.048 133 K CA 1.258 57.484 56.287 -0.101 0.000 0.928 133 K CB -0.276 32.124 32.500 -0.167 0.000 0.713 133 K HN 0.297 nan 8.250 nan 0.000 0.442 134 A N 0.955 123.680 122.820 -0.158 0.000 1.902 134 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 134 A C 2.045 179.656 177.584 0.044 0.000 1.181 134 A CA 1.336 53.301 52.037 -0.119 0.000 0.623 134 A CB -0.544 18.367 19.000 -0.148 0.000 0.818 134 A HN 0.272 nan 8.150 nan 0.000 0.443 135 L N -0.917 120.331 121.223 0.042 0.000 2.156 135 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 135 L C 2.511 179.471 176.870 0.149 0.000 1.095 135 L CA 1.121 56.026 54.840 0.108 0.000 0.770 135 L CB -0.532 41.577 42.059 0.084 0.000 0.914 135 L HN 0.455 nan 8.230 nan 0.000 0.439 136 E N 0.176 120.421 120.200 0.074 0.000 2.110 136 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 136 E C 2.106 178.735 176.600 0.049 0.000 0.988 136 E CA 1.072 57.500 56.400 0.046 0.000 0.804 136 E CB -0.143 29.563 29.700 0.011 0.000 0.745 136 E HN 0.260 nan 8.360 nan 0.000 0.458 137 L N 0.822 122.090 121.223 0.075 0.000 2.012 137 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 137 L C 2.164 179.124 176.870 0.150 0.000 1.073 137 L CA 1.623 56.532 54.840 0.114 0.000 0.748 137 L CB -0.685 41.469 42.059 0.159 0.000 0.891 137 L HN 0.075 nan 8.230 nan 0.000 0.431 138 F N 0.642 120.599 119.950 0.011 0.000 2.065 138 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 138 F C 2.566 178.291 175.800 -0.125 0.000 1.112 138 F CA 2.026 59.964 58.000 -0.104 0.000 1.212 138 F CB -0.400 38.533 39.000 -0.113 0.000 0.975 138 F HN 0.041 nan 8.300 nan 0.000 0.476 139 R N -0.039 120.352 120.500 -0.181 0.000 2.081 139 R HA -0.146 4.193 4.340 -0.001 0.000 0.235 139 R C 2.102 178.232 176.300 -0.284 0.000 1.131 139 R CA 1.474 57.384 56.100 -0.317 0.000 0.960 139 R CB -0.371 29.860 30.300 -0.115 0.000 0.856 139 R HN 0.156 nan 8.270 nan 0.000 0.436 140 K N 0.714 121.022 120.400 -0.153 0.000 2.057 140 K HA -0.095 4.225 4.320 -0.001 0.000 0.206 140 K C 1.580 178.100 176.600 -0.133 0.000 1.050 140 K CA 1.407 57.625 56.287 -0.116 0.000 0.935 140 K CB -0.394 32.075 32.500 -0.051 0.000 0.715 140 K HN 0.094 nan 8.250 nan 0.000 0.439 141 D N 0.109 120.435 120.400 -0.122 0.000 2.149 141 D HA -0.055 4.585 4.640 -0.001 0.000 0.201 141 D C 1.799 177.970 176.300 -0.216 0.000 0.972 141 D CA 0.611 54.555 54.000 -0.093 0.000 0.835 141 D CB 0.024 40.858 40.800 0.057 0.000 0.966 141 D HN 0.049 nan 8.370 nan 0.000 0.476 142 I N 0.908 121.223 120.570 -0.425 0.000 2.353 142 I HA -0.162 4.007 4.170 -0.001 0.000 0.248 142 I C 2.250 178.054 176.117 -0.521 0.000 1.119 142 I CA 0.540 61.520 61.300 -0.533 0.000 1.417 142 I CB -0.495 36.994 38.000 -0.851 0.000 1.078 142 I HN -0.101 nan 8.210 nan 0.000 0.421 143 A N 0.883 123.435 122.820 -0.446 0.000 1.933 143 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 143 A C 2.553 180.071 177.584 -0.110 0.000 1.175 143 A CA 1.791 53.644 52.037 -0.307 0.000 0.628 143 A CB -0.597 18.275 19.000 -0.213 0.000 0.814 143 A HN 0.424 nan 8.150 nan 0.000 0.444 144 A N -0.423 122.340 122.820 -0.095 0.000 1.898 144 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 144 A C 2.021 179.612 177.584 0.012 0.000 1.181 144 A CA 1.904 53.922 52.037 -0.031 0.000 0.620 144 A CB -0.293 18.688 19.000 -0.030 0.000 0.819 144 A HN 0.324 nan 8.150 nan 0.000 0.442 145 K N -0.824 119.580 120.400 0.005 0.000 2.097 145 K HA -0.046 4.273 4.320 -0.001 0.000 0.205 145 K C 1.706 178.416 176.600 0.184 0.000 1.050 145 K CA 0.984 57.312 56.287 0.069 0.000 0.938 145 K CB -0.860 31.669 32.500 0.048 0.000 0.718 145 K HN 0.547 nan 8.250 nan 0.000 0.442 146 Y N 1.695 122.003 120.300 0.012 0.000 2.114 146 Y HA -0.242 4.307 4.550 -0.002 0.000 0.282 146 Y C 2.104 178.036 175.900 0.054 0.000 1.165 146 Y CA 1.323 59.468 58.100 0.075 0.000 1.148 146 Y CB -0.524 37.987 38.460 0.084 0.000 0.972 146 Y HN -0.033 nan 8.280 nan 0.000 0.504 147 K N 0.319 120.822 120.400 0.171 0.000 2.026 147 K HA -0.159 4.161 4.320 -0.001 0.000 0.208 147 K C 2.025 178.661 176.600 0.061 0.000 1.048 147 K CA 1.648 57.980 56.287 0.075 0.000 0.929 147 K CB -0.426 32.094 32.500 0.034 0.000 0.713 147 K HN 0.380 nan 8.250 nan 0.000 0.439 148 E N -0.042 120.196 120.200 0.064 0.000 2.153 148 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 148 E C 1.606 178.235 176.600 0.048 0.000 0.988 148 E CA 0.891 57.319 56.400 0.046 0.000 0.811 148 E CB -0.059 29.667 29.700 0.043 0.000 0.746 148 E HN 0.192 nan 8.360 nan 0.000 0.466 149 L N -1.020 120.244 121.223 0.068 0.000 2.492 149 L HA 0.107 4.446 4.340 -0.001 0.000 0.223 149 L C 1.426 178.320 176.870 0.040 0.000 1.132 149 L CA 0.513 55.383 54.840 0.051 0.000 0.850 149 L CB 0.218 42.309 42.059 0.054 0.000 0.966 149 L HN 0.331 nan 8.230 nan 0.000 0.454 150 G N -1.446 107.388 108.800 0.055 0.000 2.168 150 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.197 150 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.197 150 G C 0.309 175.261 174.900 0.086 0.000 0.997 150 G CA 0.182 45.311 45.100 0.047 0.000 0.658 150 G HN 0.249 nan 8.290 nan 0.000 0.513 151 Y N 0.662 120.914 120.300 -0.080 0.000 2.569 151 Y HA 0.213 4.764 4.550 0.002 0.000 0.278 151 Y C 1.840 177.698 175.900 -0.069 0.000 1.130 151 Y CA 2.210 60.230 58.100 -0.134 0.000 1.280 151 Y CB -0.069 38.203 38.460 -0.314 0.000 1.379 151 Y HN 0.834 nan 8.280 nan 0.000 0.508 152 Q N 0.815 120.538 119.800 -0.130 0.000 2.435 152 Q HA -0.170 4.169 4.340 -0.001 0.000 0.286 152 Q C 0.608 176.353 176.000 -0.425 0.000 1.229 152 Q CA 0.560 56.261 55.803 -0.169 0.000 0.884 152 Q CB -2.439 26.241 28.738 -0.097 0.000 1.245 152 Q HN 0.652 nan 8.270 nan 0.000 0.488 153 G N 0.000 108.210 108.800 -0.983 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.526 45.100 -0.957 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925