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 2hqu_1_B DATA FIRST_RESID 24 DATA SEQUENCE MQLRFARLSE HATAPTRGSA RAAGYDLYSA YDYTIPPMEK AVVKTDIQIA DATA SEQUENCE LPSGCYGRVA PRSGLAAKHF IDVGAGVIDE DYRGNVGVVL FNFGKEKFEV DATA SEQUENCE KKGDRIAQLI CERIFYPEIE EVQALDDTER GSGGFGSTGK N 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 24 M HA 0.000 nan 4.480 nan 0.000 0.227 24 M C 0.000 176.327 176.300 0.044 0.000 1.140 24 M CA 0.000 55.322 55.300 0.038 0.000 0.988 24 M CB 0.000 32.618 32.600 0.031 0.000 1.302 25 Q N 0.971 120.794 119.800 0.040 0.000 2.285 25 Q HA 0.656 4.997 4.340 0.002 0.000 0.269 25 Q C -1.839 174.180 176.000 0.032 0.000 1.030 25 Q CA -0.534 55.292 55.803 0.039 0.000 0.788 25 Q CB 2.344 31.100 28.738 0.029 0.000 1.266 25 Q HN 0.407 nan 8.270 nan 0.000 0.438 26 L N 4.736 125.974 121.223 0.024 0.000 2.262 26 L HA 0.459 4.800 4.340 0.002 0.000 0.288 26 L C -0.878 176.015 176.870 0.039 0.000 1.035 26 L CA 0.050 54.891 54.840 0.002 0.000 0.820 26 L CB 0.795 42.802 42.059 -0.087 0.000 1.204 26 L HN 0.536 nan 8.230 nan 0.000 0.424 27 R N 5.648 126.176 120.500 0.046 0.000 2.349 27 R HA 0.585 4.926 4.340 0.002 0.000 0.299 27 R C -0.973 175.402 176.300 0.125 0.000 1.027 27 R CA -0.411 55.714 56.100 0.042 0.000 0.958 27 R CB 1.048 31.344 30.300 -0.007 0.000 1.047 27 R HN 0.665 nan 8.270 nan 0.000 0.468 28 F N -0.761 119.154 119.950 -0.060 0.000 2.599 28 F HA 0.837 5.365 4.527 0.002 0.000 0.311 28 F C -1.429 174.347 175.800 -0.040 0.000 1.076 28 F CA -1.250 56.719 58.000 -0.051 0.000 0.937 28 F CB 1.745 40.706 39.000 -0.065 0.000 1.282 28 F HN 0.536 nan 8.300 nan 0.000 0.460 29 A N 2.687 125.499 122.820 -0.012 0.000 2.386 29 A HA 0.717 5.039 4.320 0.002 0.000 0.311 29 A C -0.867 176.777 177.584 0.100 0.000 1.068 29 A CA -1.155 50.820 52.037 -0.103 0.000 0.743 29 A CB 1.286 20.239 19.000 -0.080 0.000 1.258 29 A HN 0.874 nan 8.150 nan 0.000 0.429 30 R N 1.827 122.367 120.500 0.067 0.000 2.347 30 R HA 0.247 4.589 4.340 0.002 0.000 0.304 30 R C 0.213 176.548 176.300 0.058 0.000 1.072 30 R CA -0.192 55.974 56.100 0.111 0.000 0.980 30 R CB 0.533 30.881 30.300 0.080 0.000 0.986 30 R HN 0.734 nan 8.270 nan 0.000 0.448 31 L N 1.175 122.444 121.223 0.077 0.000 2.446 31 L HA 0.016 4.358 4.340 0.002 0.000 0.219 31 L C 0.761 177.675 176.870 0.072 0.000 1.116 31 L CA 0.513 55.394 54.840 0.068 0.000 0.844 31 L CB -0.021 42.090 42.059 0.087 0.000 0.970 31 L HN 0.702 nan 8.230 nan 0.000 0.457 32 S N -2.210 113.530 115.700 0.067 0.000 2.688 32 S HA 0.119 4.590 4.470 0.002 0.000 0.275 32 S C 0.377 174.942 174.600 -0.057 0.000 1.175 32 S CA -0.647 57.580 58.200 0.045 0.000 0.818 32 S CB 1.225 64.531 63.200 0.176 0.000 1.157 32 S HN 0.203 nan 8.310 nan 0.000 0.482 33 E N 0.149 120.220 120.200 -0.214 0.000 2.511 33 E HA -0.104 4.248 4.350 0.002 0.000 0.196 33 E C 0.293 176.650 176.600 -0.404 0.000 1.066 33 E CA 0.614 56.826 56.400 -0.313 0.000 0.871 33 E CB -0.481 29.003 29.700 -0.360 0.000 0.863 33 E HN 0.764 nan 8.360 nan 0.000 0.520 34 H N 0.660 119.677 119.070 -0.089 0.000 2.539 34 H HA 0.347 4.905 4.556 0.003 0.000 0.269 34 H C 0.780 176.014 175.328 -0.156 0.000 0.980 34 H CA 0.454 56.401 56.048 -0.170 0.000 1.152 34 H CB 0.297 29.850 29.762 -0.348 0.000 1.407 34 H HN 0.202 nan 8.280 nan 0.000 0.564 35 A N 1.406 124.213 122.820 -0.022 0.000 2.351 35 A HA 0.380 4.701 4.320 0.002 0.000 0.257 35 A C 0.176 177.716 177.584 -0.073 0.000 1.087 35 A CA 0.050 52.078 52.037 -0.015 0.000 0.798 35 A CB 0.342 19.367 19.000 0.041 0.000 1.033 35 A HN 0.167 nan 8.150 nan 0.000 0.488 36 T N 1.512 115.984 114.554 -0.137 0.000 2.841 36 T HA 0.564 4.916 4.350 0.002 0.000 0.285 36 T C 0.146 174.648 174.700 -0.330 0.000 0.991 36 T CA 0.280 62.178 62.100 -0.337 0.000 0.966 36 T CB 1.382 69.806 68.868 -0.741 0.000 0.962 36 T HN 1.161 nan 8.240 nan 0.000 0.438 37 A N 5.372 128.029 122.820 -0.272 0.000 2.548 37 A HA 0.426 4.747 4.320 0.002 0.000 0.247 37 A C -2.192 175.233 177.584 -0.265 0.000 1.067 37 A CA -0.755 51.045 52.037 -0.395 0.000 0.757 37 A CB -0.584 18.359 19.000 -0.095 0.000 0.996 37 A HN 0.479 nan 8.150 nan 0.000 0.504 38 P HA 0.220 nan 4.420 nan 0.000 0.267 38 P C -0.043 177.429 177.300 0.287 0.000 1.200 38 P CA 0.424 63.568 63.100 0.074 0.000 0.772 38 P CB 0.587 32.199 31.700 -0.146 0.000 0.855 39 T N -0.364 114.436 114.554 0.410 0.000 2.916 39 T HA 0.525 4.877 4.350 0.002 0.000 0.305 39 T C -0.516 174.214 174.700 0.050 0.000 1.119 39 T CA -1.193 61.073 62.100 0.277 0.000 1.008 39 T CB 1.401 70.419 68.868 0.249 0.000 1.129 39 T HN 0.154 nan 8.240 nan 0.000 0.480 40 R N 0.821 121.222 120.500 -0.165 0.000 2.221 40 R HA 0.497 4.838 4.340 0.002 0.000 0.327 40 R C 1.640 177.860 176.300 -0.134 0.000 1.033 40 R CA -0.343 55.583 56.100 -0.289 0.000 0.887 40 R CB 0.871 30.897 30.300 -0.457 0.000 1.057 40 R HN 0.979 nan 8.270 nan 0.000 0.455 41 G N 1.279 110.012 108.800 -0.112 0.000 2.448 41 G HA2 -0.203 3.759 3.960 0.002 0.000 0.219 41 G HA3 -0.203 3.759 3.960 0.002 0.000 0.219 41 G C 0.385 175.247 174.900 -0.063 0.000 1.127 41 G CA 0.947 46.004 45.100 -0.070 0.000 0.766 41 G HN 0.613 nan 8.290 nan 0.000 0.552 42 S N -2.847 112.803 115.700 -0.082 0.000 2.638 42 S HA 0.657 5.129 4.470 0.002 0.000 0.274 42 S C 1.068 175.620 174.600 -0.080 0.000 1.157 42 S CA 0.388 58.548 58.200 -0.066 0.000 0.826 42 S CB 1.216 64.384 63.200 -0.053 0.000 1.139 42 S HN 0.666 nan 8.310 nan 0.000 0.474 43 A N 1.081 123.866 122.820 -0.059 0.000 1.927 43 A HA -0.023 4.298 4.320 0.002 0.000 0.220 43 A C 1.770 179.313 177.584 -0.068 0.000 1.185 43 A CA 1.432 53.435 52.037 -0.057 0.000 0.639 43 A CB -0.615 18.363 19.000 -0.037 0.000 0.820 43 A HN 0.770 nan 8.150 nan 0.000 0.451 44 R N -1.152 119.309 120.500 -0.066 0.000 2.727 44 R HA 0.425 4.766 4.340 0.002 0.000 0.410 44 R C -0.130 176.125 176.300 -0.076 0.000 1.101 44 R CA 0.181 56.242 56.100 -0.065 0.000 1.045 44 R CB 0.607 30.880 30.300 -0.045 0.000 1.380 44 R HN 0.396 nan 8.270 nan 0.000 0.587 45 A N 0.552 123.311 122.820 -0.102 0.000 2.511 45 A HA 0.336 4.657 4.320 0.002 0.000 0.242 45 A C 1.395 178.910 177.584 -0.116 0.000 1.069 45 A CA 0.414 52.385 52.037 -0.110 0.000 0.763 45 A CB 0.454 19.370 19.000 -0.140 0.000 1.001 45 A HN 0.500 nan 8.150 nan 0.000 0.498 46 A N 2.580 125.348 122.820 -0.087 0.000 2.014 46 A HA 0.382 4.703 4.320 0.002 0.000 0.218 46 A C 1.258 178.801 177.584 -0.068 0.000 1.163 46 A CA 1.433 53.427 52.037 -0.071 0.000 0.652 46 A CB -0.408 18.558 19.000 -0.057 0.000 0.808 46 A HN 1.546 nan 8.150 nan 0.000 0.449 47 G N -2.255 106.496 108.800 -0.082 0.000 2.482 47 G HA2 0.513 4.475 3.960 0.002 0.000 0.317 47 G HA3 0.513 4.475 3.960 0.002 0.000 0.317 47 G C -1.246 173.606 174.900 -0.081 0.000 1.241 47 G CA -0.559 44.514 45.100 -0.044 0.000 0.967 47 G HN 0.117 nan 8.290 nan 0.000 0.482 48 Y N 1.326 121.594 120.300 -0.054 0.000 2.365 48 Y HA 0.180 4.732 4.550 0.002 0.000 0.340 48 Y C 0.364 176.221 175.900 -0.071 0.000 1.016 48 Y CA -0.312 57.758 58.100 -0.051 0.000 1.196 48 Y CB 1.029 39.460 38.460 -0.049 0.000 1.167 48 Y HN 0.369 nan 8.280 nan 0.000 0.509 49 D N 4.343 124.768 120.400 0.041 0.000 2.424 49 D HA 0.168 4.809 4.640 0.002 0.000 0.244 49 D C -0.441 175.802 176.300 -0.095 0.000 1.134 49 D CA 0.259 54.202 54.000 -0.094 0.000 0.881 49 D CB 0.848 41.511 40.800 -0.230 0.000 1.191 49 D HN 0.396 nan 8.370 nan 0.000 0.445 50 L N 2.187 123.337 121.223 -0.122 0.000 2.317 50 L HA 0.376 4.718 4.340 0.002 0.000 0.281 50 L C -0.472 176.338 176.870 -0.100 0.000 1.024 50 L CA -0.959 53.863 54.840 -0.030 0.000 0.810 50 L CB 0.700 42.753 42.059 -0.010 0.000 1.240 50 L HN 0.275 nan 8.230 nan 0.000 0.427 51 Y N 0.817 121.105 120.300 -0.021 0.000 2.341 51 Y HA 0.235 4.787 4.550 0.002 0.000 0.337 51 Y C 0.797 176.701 175.900 0.006 0.000 1.014 51 Y CA -0.380 57.717 58.100 -0.006 0.000 1.111 51 Y CB 2.024 40.475 38.460 -0.014 0.000 1.194 51 Y HN 0.550 nan 8.280 nan 0.000 0.462 52 S N 1.771 117.569 115.700 0.163 0.000 2.552 52 S HA 0.185 4.657 4.470 0.002 0.000 0.289 52 S C 0.980 175.658 174.600 0.131 0.000 1.304 52 S CA 0.156 58.449 58.200 0.155 0.000 1.063 52 S CB 0.505 63.810 63.200 0.174 0.000 0.848 52 S HN 0.874 nan 8.310 nan 0.000 0.499 53 A N 4.470 127.342 122.820 0.086 0.000 2.147 53 A HA 0.358 4.680 4.320 0.002 0.000 0.211 53 A C -0.154 177.092 177.584 -0.563 0.000 1.160 53 A CA 0.404 52.311 52.037 -0.218 0.000 0.781 53 A CB -0.015 18.800 19.000 -0.309 0.000 0.842 53 A HN 0.814 nan 8.150 nan 0.000 0.475 54 Y N -1.046 119.352 120.300 0.164 0.000 2.638 54 Y HA 0.466 5.018 4.550 0.003 0.000 0.339 54 Y C -0.968 174.931 175.900 -0.002 0.000 1.084 54 Y CA -1.775 56.312 58.100 -0.020 0.000 1.068 54 Y CB 0.819 39.149 38.460 -0.217 0.000 1.294 54 Y HN -0.057 nan 8.280 nan 0.000 0.480 55 D N 0.920 121.328 120.400 0.013 0.000 2.308 55 D HA 0.242 4.883 4.640 0.002 0.000 0.251 55 D C -1.266 174.902 176.300 -0.221 0.000 1.127 55 D CA 0.495 54.478 54.000 -0.030 0.000 0.876 55 D CB 0.306 41.073 40.800 -0.055 0.000 1.176 55 D HN 0.336 nan 8.370 nan 0.000 0.446 56 Y N 0.011 120.323 120.300 0.020 0.000 2.512 56 Y HA 0.374 4.925 4.550 0.002 0.000 0.348 56 Y C 0.298 176.191 175.900 -0.012 0.000 0.990 56 Y CA -0.835 57.277 58.100 0.020 0.000 1.033 56 Y CB 2.292 40.784 38.460 0.053 0.000 1.259 56 Y HN 0.036 nan 8.280 nan 0.000 0.461 57 T N 4.605 119.245 114.554 0.144 0.000 2.833 57 T HA 0.543 4.895 4.350 0.002 0.000 0.297 57 T C -0.611 174.164 174.700 0.126 0.000 1.015 57 T CA -0.451 61.700 62.100 0.085 0.000 0.963 57 T CB 0.031 68.918 68.868 0.032 0.000 0.955 57 T HN 0.342 nan 8.240 nan 0.000 0.449 58 I N 5.842 126.503 120.570 0.151 0.000 2.330 58 I HA 0.323 4.494 4.170 0.002 0.000 0.286 58 I C -2.276 173.908 176.117 0.112 0.000 1.025 58 I CA -2.550 58.836 61.300 0.143 0.000 1.197 58 I CB 1.403 39.502 38.000 0.165 0.000 1.358 58 I HN 0.286 nan 8.210 nan 0.000 0.467 59 P HA 0.106 nan 4.420 nan 0.000 0.271 59 P C -2.483 174.844 177.300 0.045 0.000 1.238 59 P CA -0.931 62.203 63.100 0.055 0.000 0.794 59 P CB -0.297 31.425 31.700 0.038 0.000 0.959 60 P HA 0.066 nan 4.420 nan 0.000 0.269 60 P C 0.130 177.429 177.300 -0.003 0.000 1.209 60 P CA 0.310 63.423 63.100 0.021 0.000 0.776 60 P CB -0.089 31.629 31.700 0.030 0.000 0.876 61 M N -0.773 118.813 119.600 -0.025 0.000 2.169 61 M HA -0.213 4.269 4.480 0.002 0.000 0.196 61 M C -0.067 176.212 176.300 -0.035 0.000 0.355 61 M CA 1.403 56.689 55.300 -0.024 0.000 0.396 61 M CB -2.022 30.569 32.600 -0.016 0.000 1.125 61 M HN 0.502 nan 8.290 nan 0.000 0.939 62 E N -0.054 120.119 120.200 -0.046 0.000 2.456 62 E HA 0.699 5.050 4.350 0.002 0.000 0.276 62 E C -0.250 176.342 176.600 -0.014 0.000 0.981 62 E CA -0.700 55.685 56.400 -0.025 0.000 0.814 62 E CB 2.513 32.218 29.700 0.008 0.000 1.382 62 E HN 0.440 nan 8.360 nan 0.000 0.459 63 K N -0.795 119.632 120.400 0.044 0.000 2.409 63 K HA 0.923 5.245 4.320 0.002 0.000 0.252 63 K C -1.325 175.325 176.600 0.083 0.000 1.036 63 K CA -0.955 55.409 56.287 0.128 0.000 0.871 63 K CB 2.262 34.923 32.500 0.268 0.000 1.374 63 K HN 0.428 nan 8.250 nan 0.000 0.459 64 A N 0.628 123.477 122.820 0.049 0.000 2.577 64 A HA 0.439 4.760 4.320 0.002 0.000 0.297 64 A C -1.565 175.978 177.584 -0.068 0.000 1.060 64 A CA -0.828 51.220 52.037 0.018 0.000 0.697 64 A CB 1.745 20.765 19.000 0.035 0.000 1.281 64 A HN 0.341 nan 8.150 nan 0.000 0.402 65 V N 2.299 122.190 119.914 -0.037 0.000 2.353 65 V HA 0.319 4.441 4.120 0.002 0.000 0.264 65 V C 0.084 176.085 176.094 -0.156 0.000 1.049 65 V CA -0.411 61.846 62.300 -0.070 0.000 0.896 65 V CB 0.960 32.785 31.823 0.002 0.000 1.025 65 V HN 0.616 nan 8.190 nan 0.000 0.475 66 V N 6.179 125.905 119.914 -0.313 0.000 2.432 66 V HA 0.246 4.367 4.120 0.002 0.000 0.271 66 V C 0.462 176.507 176.094 -0.081 0.000 1.046 66 V CA -0.696 61.283 62.300 -0.534 0.000 0.945 66 V CB 1.173 32.672 31.823 -0.539 0.000 0.992 66 V HN 0.799 nan 8.190 nan 0.000 0.471 67 K N 2.652 123.168 120.400 0.194 0.000 2.276 67 K HA 0.244 4.566 4.320 0.002 0.000 0.283 67 K C 1.262 178.004 176.600 0.236 0.000 1.044 67 K CA 0.203 56.655 56.287 0.275 0.000 0.944 67 K CB 1.025 33.784 32.500 0.432 0.000 1.012 67 K HN 0.880 nan 8.250 nan 0.000 0.472 68 T N -1.538 113.112 114.554 0.160 0.000 3.035 68 T HA -0.020 4.331 4.350 0.002 0.000 0.259 68 T C 0.194 174.967 174.700 0.122 0.000 1.078 68 T CA 0.185 62.359 62.100 0.123 0.000 1.132 68 T CB -0.049 68.873 68.868 0.091 0.000 0.900 68 T HN 0.667 nan 8.240 nan 0.000 0.480 69 D N 1.275 121.772 120.400 0.162 0.000 2.945 69 D HA -0.121 4.521 4.640 0.002 0.000 0.225 69 D C -0.136 176.238 176.300 0.123 0.000 1.158 69 D CA 1.068 55.161 54.000 0.155 0.000 0.805 69 D CB -1.951 38.938 40.800 0.150 0.000 1.098 69 D HN 0.871 nan 8.370 nan 0.000 0.426 70 I N -2.349 118.294 120.570 0.121 0.000 2.603 70 I HA 0.559 4.731 4.170 0.002 0.000 0.300 70 I C 0.006 176.195 176.117 0.120 0.000 1.017 70 I CA -1.076 60.306 61.300 0.136 0.000 1.098 70 I CB 1.879 39.958 38.000 0.130 0.000 1.279 70 I HN -0.151 nan 8.210 nan 0.000 0.437 71 Q N 6.034 125.899 119.800 0.109 0.000 2.309 71 Q HA 0.779 5.120 4.340 0.002 0.000 0.264 71 Q C -0.853 175.205 176.000 0.097 0.000 1.008 71 Q CA -0.899 54.937 55.803 0.055 0.000 0.853 71 Q CB 2.789 31.513 28.738 -0.024 0.000 1.314 71 Q HN 0.842 nan 8.270 nan 0.000 0.448 72 I N -1.819 118.802 120.570 0.086 0.000 2.545 72 I HA 0.832 5.004 4.170 0.002 0.000 0.292 72 I C -1.146 175.013 176.117 0.071 0.000 1.040 72 I CA -1.299 60.061 61.300 0.100 0.000 1.068 72 I CB 2.216 40.273 38.000 0.095 0.000 1.251 72 I HN 0.732 nan 8.210 nan 0.000 0.424 73 A N 7.568 130.422 122.820 0.057 0.000 2.412 73 A HA 0.617 4.939 4.320 0.002 0.000 0.334 73 A C -0.171 177.443 177.584 0.051 0.000 1.419 73 A CA -0.525 51.540 52.037 0.046 0.000 0.930 73 A CB -0.044 18.970 19.000 0.023 0.000 1.149 73 A HN 0.789 nan 8.150 nan 0.000 0.515 74 L N 3.828 125.090 121.223 0.066 0.000 2.506 74 L HA 0.178 4.520 4.340 0.002 0.000 0.281 74 L C -1.461 175.445 176.870 0.060 0.000 1.228 74 L CA -0.994 53.883 54.840 0.063 0.000 0.850 74 L CB 0.274 42.386 42.059 0.088 0.000 1.110 74 L HN 0.499 nan 8.230 nan 0.000 0.496 75 P HA 0.114 nan 4.420 nan 0.000 0.274 75 P C -0.762 176.583 177.300 0.075 0.000 1.237 75 P CA -0.612 62.519 63.100 0.052 0.000 0.793 75 P CB 0.871 32.597 31.700 0.044 0.000 0.977 76 S N -0.601 115.143 115.700 0.072 0.000 2.576 76 S HA 0.366 4.838 4.470 0.002 0.000 0.272 76 S C 1.321 176.008 174.600 0.145 0.000 1.352 76 S CA 0.257 58.519 58.200 0.103 0.000 1.021 76 S CB -0.589 62.651 63.200 0.067 0.000 0.887 76 S HN 1.001 nan 8.310 nan 0.000 0.542 77 G N -0.562 108.396 108.800 0.263 0.000 2.153 77 G HA2 -0.256 3.705 3.960 0.002 0.000 0.252 77 G HA3 -0.256 3.705 3.960 0.002 0.000 0.252 77 G C 0.294 175.278 174.900 0.142 0.000 0.994 77 G CA 0.365 45.619 45.100 0.257 0.000 0.698 77 G HN 2.054 nan 8.290 nan 0.000 0.521 78 C N -1.474 117.936 119.300 0.184 0.000 3.171 78 C HA 0.974 5.435 4.460 0.002 0.000 0.308 78 C C -0.329 174.793 174.990 0.220 0.000 1.334 78 C CA -1.163 57.920 59.018 0.108 0.000 1.473 78 C CB 1.292 29.043 27.740 0.019 0.000 1.866 78 C HN 1.490 nan 8.230 nan 0.000 0.465 79 Y N 0.263 120.581 120.300 0.030 0.000 2.630 79 Y HA 0.823 5.376 4.550 0.004 0.000 0.337 79 Y C -0.017 175.900 175.900 0.028 0.000 1.051 79 Y CA -0.792 57.338 58.100 0.050 0.000 1.121 79 Y CB 1.114 39.594 38.460 0.033 0.000 1.299 79 Y HN 1.144 nan 8.280 nan 0.000 0.498 80 G N 2.336 111.108 108.800 -0.047 0.000 2.428 80 G HA2 0.396 4.357 3.960 0.002 0.000 0.320 80 G HA3 0.396 4.357 3.960 0.002 0.000 0.320 80 G C -1.066 173.753 174.900 -0.135 0.000 1.098 80 G CA -1.042 43.968 45.100 -0.150 0.000 0.984 80 G HN 0.803 nan 8.290 nan 0.000 0.444 81 R N 2.844 123.141 120.500 -0.338 0.000 2.267 81 R HA 0.329 4.671 4.340 0.002 0.000 0.319 81 R C -0.318 175.954 176.300 -0.047 0.000 1.067 81 R CA -0.455 55.590 56.100 -0.091 0.000 0.936 81 R CB 0.785 31.013 30.300 -0.121 0.000 1.006 81 R HN 0.257 nan 8.270 nan 0.000 0.452 82 V N 4.638 124.547 119.914 -0.008 0.000 2.427 82 V HA 0.371 4.493 4.120 0.002 0.000 0.268 82 V C 0.343 176.412 176.094 -0.041 0.000 1.046 82 V CA -0.299 61.982 62.300 -0.033 0.000 0.970 82 V CB 0.763 32.560 31.823 -0.044 0.000 1.001 82 V HN 0.893 nan 8.190 nan 0.000 0.476 83 A N 8.249 131.042 122.820 -0.046 0.000 2.355 83 A HA 0.941 5.263 4.320 0.002 0.000 0.324 83 A C -2.672 174.880 177.584 -0.053 0.000 1.117 83 A CA -2.021 49.990 52.037 -0.043 0.000 0.785 83 A CB 1.541 20.519 19.000 -0.037 0.000 1.254 83 A HN 0.606 nan 8.150 nan 0.000 0.453 84 P HA 0.235 nan 4.420 nan 0.000 0.275 84 P C -0.654 176.623 177.300 -0.040 0.000 1.228 84 P CA -0.118 62.952 63.100 -0.049 0.000 0.786 84 P CB 0.642 32.326 31.700 -0.026 0.000 0.927 85 R N 0.857 121.331 120.500 -0.044 0.000 2.490 85 R HA 0.173 4.514 4.340 0.002 0.000 0.278 85 R C 1.706 177.995 176.300 -0.019 0.000 1.069 85 R CA -0.119 55.961 56.100 -0.034 0.000 1.080 85 R CB 0.392 30.671 30.300 -0.035 0.000 1.030 85 R HN 0.546 nan 8.270 nan 0.000 0.491 86 S N 0.835 116.526 115.700 -0.016 0.000 2.436 86 S HA -0.060 4.411 4.470 0.002 0.000 0.228 86 S C 1.902 176.498 174.600 -0.007 0.000 1.014 86 S CA 0.612 58.804 58.200 -0.012 0.000 0.950 86 S CB -0.046 63.143 63.200 -0.018 0.000 0.784 86 S HN 0.777 nan 8.310 nan 0.000 0.504 87 G N 2.412 111.214 108.800 0.003 0.000 2.433 87 G HA2 -0.089 3.873 3.960 0.002 0.000 0.216 87 G HA3 -0.089 3.873 3.960 0.002 0.000 0.216 87 G C 1.320 176.253 174.900 0.055 0.000 1.186 87 G CA 1.033 46.145 45.100 0.020 0.000 0.779 87 G HN 0.414 nan 8.290 nan 0.000 0.543 88 L N 1.456 122.730 121.223 0.085 0.000 2.013 88 L HA -0.053 4.288 4.340 0.002 0.000 0.212 88 L C 3.274 180.178 176.870 0.057 0.000 1.073 88 L CA 1.883 56.792 54.840 0.114 0.000 0.753 88 L CB -1.070 40.993 42.059 0.006 0.000 0.890 88 L HN 0.315 nan 8.230 nan 0.000 0.432 89 A N -1.271 121.562 122.820 0.023 0.000 1.872 89 A HA -0.040 4.282 4.320 0.002 0.000 0.214 89 A C 2.454 180.033 177.584 -0.009 0.000 1.187 89 A CA 1.608 53.669 52.037 0.040 0.000 0.614 89 A CB -0.867 18.157 19.000 0.040 0.000 0.826 89 A HN 0.394 nan 8.150 nan 0.000 0.442 90 A N -0.244 122.552 122.820 -0.041 0.000 1.898 90 A HA -0.128 4.194 4.320 0.002 0.000 0.216 90 A C 2.117 179.626 177.584 -0.126 0.000 1.181 90 A CA 1.881 53.864 52.037 -0.089 0.000 0.620 90 A CB -0.335 18.623 19.000 -0.071 0.000 0.819 90 A HN 0.522 nan 8.150 nan 0.000 0.442 91 K N -2.089 118.223 120.400 -0.147 0.000 2.211 91 K HA 0.070 4.391 4.320 0.002 0.000 0.201 91 K C 0.984 177.332 176.600 -0.421 0.000 1.052 91 K CA 1.190 57.276 56.287 -0.335 0.000 0.973 91 K CB 0.031 32.236 32.500 -0.491 0.000 0.766 91 K HN 0.703 nan 8.250 nan 0.000 0.466 92 H N -2.199 116.907 119.070 0.060 0.000 3.233 92 H HA 0.182 4.740 4.556 0.002 0.000 0.263 92 H C -0.812 174.609 175.328 0.156 0.000 1.168 92 H CA -0.307 55.800 56.048 0.099 0.000 1.159 92 H CB 0.715 30.528 29.762 0.085 0.000 1.593 92 H HN -0.046 nan 8.280 nan 0.000 0.580 93 F N 1.212 121.187 119.950 0.043 0.000 3.058 93 F HA -0.207 4.322 4.527 0.004 0.000 0.295 93 F C -0.999 174.807 175.800 0.010 0.000 0.875 93 F CA -0.258 57.782 58.000 0.067 0.000 1.150 93 F CB -1.380 37.686 39.000 0.110 0.000 1.175 93 F HN 0.034 nan 8.300 nan 0.000 0.599 94 I N 0.993 121.632 120.570 0.114 0.000 2.353 94 I HA 0.321 4.493 4.170 0.002 0.000 0.293 94 I C 0.535 176.625 176.117 -0.045 0.000 0.992 94 I CA -0.117 61.097 61.300 -0.144 0.000 1.268 94 I CB 1.430 39.167 38.000 -0.438 0.000 1.387 94 I HN 0.041 nan 8.210 nan 0.000 0.478 95 D N 4.290 124.612 120.400 -0.131 0.000 2.450 95 D HA 0.559 5.201 4.640 0.002 0.000 0.238 95 D C -1.188 174.976 176.300 -0.226 0.000 1.020 95 D CA -0.342 53.636 54.000 -0.038 0.000 1.010 95 D CB 2.547 43.502 40.800 0.258 0.000 1.342 95 D HN 0.100 nan 8.370 nan 0.000 0.530 96 V N 1.416 121.207 119.914 -0.205 0.000 2.384 96 V HA 0.734 4.855 4.120 0.002 0.000 0.287 96 V C 0.932 176.765 176.094 -0.436 0.000 1.020 96 V CA -0.471 61.623 62.300 -0.342 0.000 0.850 96 V CB 1.199 32.906 31.823 -0.194 0.000 0.987 96 V HN 0.611 nan 8.190 nan 0.000 0.436 97 G N 2.599 110.880 108.800 -0.866 0.000 2.531 97 G HA2 0.700 4.661 3.960 0.002 0.000 0.313 97 G HA3 0.700 4.661 3.960 0.002 0.000 0.313 97 G C 0.453 175.181 174.900 -0.287 0.000 1.238 97 G CA 0.350 45.039 45.100 -0.685 0.000 0.994 97 G HN 1.501 nan 8.290 nan 0.000 0.493 98 A N -1.226 121.536 122.820 -0.097 0.000 5.391 98 A HA 0.275 4.596 4.320 0.002 0.000 0.315 98 A C 2.224 179.779 177.584 -0.048 0.000 1.874 98 A CA 3.187 55.191 52.037 -0.055 0.000 0.714 98 A CB -1.410 17.542 19.000 -0.079 0.000 1.335 98 A HN 2.919 nan 8.150 nan 0.000 0.382 99 G N -4.133 104.636 108.800 -0.052 0.000 2.179 99 G HA2 0.159 4.120 3.960 0.002 0.000 0.220 99 G HA3 0.159 4.120 3.960 0.002 0.000 0.220 99 G C 0.305 175.243 174.900 0.064 0.000 0.990 99 G CA 0.644 45.736 45.100 -0.013 0.000 0.646 99 G HN 2.012 nan 8.290 nan 0.000 0.517 100 V N 3.536 123.473 119.914 0.038 0.000 2.270 100 V HA 0.392 4.513 4.120 0.002 0.000 0.263 100 V C 0.554 176.687 176.094 0.064 0.000 1.066 100 V CA -0.857 61.497 62.300 0.089 0.000 0.857 100 V CB 0.789 32.568 31.823 -0.073 0.000 1.099 100 V HN 0.290 nan 8.190 nan 0.000 0.476 101 I N 3.590 124.252 120.570 0.153 0.000 2.379 101 I HA 0.288 4.460 4.170 0.002 0.000 0.290 101 I C 0.514 176.745 176.117 0.191 0.000 1.063 101 I CA -0.008 61.347 61.300 0.092 0.000 1.351 101 I CB 0.465 38.526 38.000 0.102 0.000 1.410 101 I HN 0.475 nan 8.210 nan 0.000 0.505 102 D N 5.389 125.871 120.400 0.135 0.000 2.339 102 D HA 0.024 4.665 4.640 0.002 0.000 0.245 102 D C 1.011 177.441 176.300 0.217 0.000 1.115 102 D CA -0.246 53.864 54.000 0.182 0.000 0.917 102 D CB 1.696 42.576 40.800 0.132 0.000 1.192 102 D HN 0.537 nan 8.370 nan 0.000 0.428 103 E N 0.216 120.546 120.200 0.216 0.000 2.265 103 E HA -0.202 4.149 4.350 0.002 0.000 0.196 103 E C 0.497 177.173 176.600 0.127 0.000 0.996 103 E CA 1.051 57.555 56.400 0.173 0.000 0.832 103 E CB 0.259 30.068 29.700 0.181 0.000 0.756 103 E HN 0.413 nan 8.360 nan 0.000 0.491 104 D N -1.386 119.093 120.400 0.132 0.000 2.369 104 D HA -0.095 4.547 4.640 0.002 0.000 0.211 104 D C -0.026 176.356 176.300 0.137 0.000 1.077 104 D CA -0.327 53.733 54.000 0.099 0.000 0.842 104 D CB -0.429 40.412 40.800 0.067 0.000 0.947 104 D HN 0.098 nan 8.370 nan 0.000 0.509 105 Y N 1.798 122.126 120.300 0.047 0.000 2.377 105 Y HA 0.320 4.871 4.550 0.003 0.000 0.330 105 Y C 0.804 176.729 175.900 0.041 0.000 1.108 105 Y CA -0.265 57.861 58.100 0.044 0.000 1.308 105 Y CB 0.757 39.248 38.460 0.053 0.000 1.216 105 Y HN -0.235 nan 8.280 nan 0.000 0.518 106 R N 3.888 124.059 120.500 -0.548 0.000 2.549 106 R HA 0.240 4.581 4.340 0.002 0.000 0.344 106 R C 0.505 176.449 176.300 -0.594 0.000 0.979 106 R CA 0.325 56.170 56.100 -0.425 0.000 1.140 106 R CB 0.590 30.775 30.300 -0.192 0.000 1.377 106 R HN 0.854 nan 8.270 nan 0.000 0.541 107 G N 0.718 108.762 108.800 -1.260 0.000 2.535 107 G HA2 0.005 3.966 3.960 0.002 0.000 0.282 107 G HA3 0.005 3.966 3.960 0.002 0.000 0.282 107 G C -0.022 174.707 174.900 -0.285 0.000 1.350 107 G CA -0.426 44.264 45.100 -0.683 0.000 1.039 107 G HN 0.045 nan 8.290 nan 0.000 0.509 108 N N -0.520 118.206 118.700 0.042 0.000 2.411 108 N HA -0.032 4.709 4.740 0.002 0.000 0.261 108 N C 0.181 175.888 175.510 0.327 0.000 1.248 108 N CA -0.027 53.124 53.050 0.168 0.000 0.885 108 N CB 0.750 39.336 38.487 0.165 0.000 1.062 108 N HN 0.050 nan 8.380 nan 0.000 0.471 109 V N 2.979 123.053 119.914 0.266 0.000 2.439 109 V HA 0.287 4.409 4.120 0.002 0.000 0.271 109 V C 1.213 177.388 176.094 0.136 0.000 1.040 109 V CA -0.454 61.988 62.300 0.236 0.000 1.002 109 V CB 0.510 32.434 31.823 0.169 0.000 1.000 109 V HN 0.671 nan 8.190 nan 0.000 0.477 110 G N 3.808 112.661 108.800 0.087 0.000 2.388 110 G HA2 0.578 4.539 3.960 0.002 0.000 0.330 110 G HA3 0.578 4.539 3.960 0.002 0.000 0.330 110 G C -0.961 173.921 174.900 -0.029 0.000 1.142 110 G CA -0.465 44.656 45.100 0.035 0.000 0.908 110 G HN 0.520 nan 8.290 nan 0.000 0.473 111 V N 2.573 122.448 119.914 -0.065 0.000 2.347 111 V HA 0.217 4.338 4.120 0.002 0.000 0.280 111 V C 0.075 176.067 176.094 -0.171 0.000 1.021 111 V CA -0.647 61.584 62.300 -0.115 0.000 0.847 111 V CB 1.481 33.236 31.823 -0.113 0.000 0.990 111 V HN 0.531 nan 8.190 nan 0.000 0.444 112 V N 7.121 126.910 119.914 -0.208 0.000 2.356 112 V HA 0.292 4.413 4.120 0.002 0.000 0.258 112 V C 0.179 176.015 176.094 -0.431 0.000 1.065 112 V CA -0.180 61.956 62.300 -0.274 0.000 0.935 112 V CB 0.493 32.150 31.823 -0.276 0.000 1.061 112 V HN 0.594 nan 8.190 nan 0.000 0.484 113 L N 5.726 126.756 121.223 -0.321 0.000 2.292 113 L HA 0.528 4.869 4.340 0.002 0.000 0.284 113 L C -0.363 176.353 176.870 -0.257 0.000 1.065 113 L CA -0.058 54.586 54.840 -0.326 0.000 0.806 113 L CB 0.949 42.880 42.059 -0.213 0.000 1.175 113 L HN 0.461 nan 8.230 nan 0.000 0.431 114 F N 2.135 121.862 119.950 -0.373 0.000 2.404 114 F HA 0.219 4.747 4.527 0.002 0.000 0.354 114 F C 0.589 175.923 175.800 -0.777 0.000 1.122 114 F CA -0.877 56.740 58.000 -0.637 0.000 1.080 114 F CB 1.290 39.664 39.000 -1.044 0.000 1.131 114 F HN 0.483 nan 8.300 nan 0.000 0.471 115 N N 4.120 122.604 118.700 -0.360 0.000 2.602 115 N HA 0.136 4.877 4.740 0.002 0.000 0.238 115 N C -0.041 175.259 175.510 -0.349 0.000 1.084 115 N CA -0.301 52.558 53.050 -0.319 0.000 0.952 115 N CB 0.084 38.508 38.487 -0.105 0.000 1.244 115 N HN 0.328 nan 8.380 nan 0.000 0.512 116 F N 0.550 120.319 119.950 -0.301 0.000 2.780 116 F HA 0.332 4.860 4.527 0.001 0.000 0.299 116 F C 1.913 177.215 175.800 -0.830 0.000 1.146 116 F CA -0.344 57.255 58.000 -0.670 0.000 1.428 116 F CB -0.597 37.753 39.000 -1.084 0.000 1.115 116 F HN 0.348 nan 8.300 nan 0.000 0.583 117 G N -0.074 108.568 108.800 -0.263 0.000 2.651 117 G HA2 0.217 4.178 3.960 0.002 0.000 0.260 117 G HA3 0.217 4.178 3.960 0.002 0.000 0.260 117 G C 0.820 175.750 174.900 0.050 0.000 1.216 117 G CA -0.449 44.680 45.100 0.049 0.000 0.913 117 G HN 0.110 nan 8.290 nan 0.000 0.535 118 K N -0.276 120.195 120.400 0.119 0.000 2.400 118 K HA 0.372 4.693 4.320 0.002 0.000 0.194 118 K C 1.327 177.983 176.600 0.093 0.000 1.033 118 K CA 0.947 57.287 56.287 0.087 0.000 1.021 118 K CB -0.527 32.030 32.500 0.095 0.000 0.808 118 K HN 0.938 nan 8.250 nan 0.000 0.505 119 E N 1.854 122.131 120.200 0.128 0.000 2.331 119 E HA 0.238 4.590 4.350 0.002 0.000 0.272 119 E C -0.161 176.520 176.600 0.135 0.000 1.036 119 E CA -0.684 55.800 56.400 0.141 0.000 0.864 119 E CB 0.288 30.111 29.700 0.205 0.000 1.035 119 E HN 0.406 nan 8.360 nan 0.000 0.408 120 K N 1.435 121.902 120.400 0.112 0.000 2.350 120 K HA 0.321 4.642 4.320 0.002 0.000 0.279 120 K C -1.025 175.670 176.600 0.158 0.000 1.027 120 K CA -0.184 56.169 56.287 0.109 0.000 0.969 120 K CB 0.144 32.682 32.500 0.063 0.000 0.954 120 K HN 0.562 nan 8.250 nan 0.000 0.474 121 F N 4.070 124.023 119.950 0.005 0.000 2.444 121 F HA 0.261 4.789 4.527 0.002 0.000 0.342 121 F C -0.511 175.281 175.800 -0.014 0.000 1.121 121 F CA -0.701 57.286 58.000 -0.021 0.000 0.997 121 F CB 1.210 40.192 39.000 -0.030 0.000 1.130 121 F HN 0.466 nan 8.300 nan 0.000 0.454 122 E N 5.994 125.762 120.200 -0.720 0.000 2.115 122 E HA 0.261 4.613 4.350 0.002 0.000 0.282 122 E C -0.915 175.246 176.600 -0.733 0.000 0.987 122 E CA -0.405 55.683 56.400 -0.520 0.000 0.797 122 E CB 1.926 31.443 29.700 -0.305 0.000 1.086 122 E HN 0.369 nan 8.360 nan 0.000 0.397 123 V N 4.082 123.794 119.914 -0.336 0.000 2.350 123 V HA 0.204 4.326 4.120 0.002 0.000 0.276 123 V C 0.229 176.321 176.094 -0.002 0.000 1.028 123 V CA -0.692 61.532 62.300 -0.125 0.000 0.860 123 V CB 1.101 33.006 31.823 0.136 0.000 0.990 123 V HN 0.411 nan 8.190 nan 0.000 0.453 124 K N 3.281 123.665 120.400 -0.027 0.000 2.110 124 K HA 0.364 4.686 4.320 0.002 0.000 0.263 124 K C 0.052 176.690 176.600 0.064 0.000 0.975 124 K CA -0.621 55.672 56.287 0.010 0.000 0.895 124 K CB 0.979 33.467 32.500 -0.019 0.000 1.060 124 K HN 0.598 nan 8.250 nan 0.000 0.448 125 K N 1.051 121.487 120.400 0.061 0.000 2.504 125 K HA -0.041 4.281 4.320 0.002 0.000 0.278 125 K C 0.546 177.187 176.600 0.069 0.000 1.025 125 K CA 1.442 57.762 56.287 0.054 0.000 1.093 125 K CB -0.177 32.324 32.500 0.002 0.000 0.873 125 K HN 0.755 nan 8.250 nan 0.000 0.483 126 G N 3.134 112.002 108.800 0.112 0.000 2.195 126 G HA2 -0.204 3.757 3.960 0.002 0.000 0.246 126 G HA3 -0.204 3.757 3.960 0.002 0.000 0.246 126 G C -0.512 174.542 174.900 0.257 0.000 0.984 126 G CA 0.165 45.374 45.100 0.182 0.000 0.633 126 G HN 0.724 nan 8.290 nan 0.000 0.525 127 D N 0.658 121.144 120.400 0.145 0.000 2.350 127 D HA 0.479 5.120 4.640 0.002 0.000 0.249 127 D C 0.889 177.185 176.300 -0.008 0.000 1.119 127 D CA -0.080 53.962 54.000 0.071 0.000 0.886 127 D CB 0.576 41.401 40.800 0.041 0.000 1.195 127 D HN 0.298 nan 8.370 nan 0.000 0.437 128 R N 2.032 122.441 120.500 -0.151 0.000 2.220 128 R HA 0.186 4.527 4.340 0.002 0.000 0.340 128 R C 0.683 176.902 176.300 -0.136 0.000 1.076 128 R CA -0.182 55.719 56.100 -0.333 0.000 0.920 128 R CB 0.207 30.208 30.300 -0.498 0.000 1.062 128 R HN 0.426 nan 8.270 nan 0.000 0.469 129 I N -0.926 119.588 120.570 -0.093 0.000 4.082 129 I HA 0.479 4.650 4.170 0.002 0.000 0.337 129 I C 0.372 176.449 176.117 -0.067 0.000 1.352 129 I CA -0.242 61.043 61.300 -0.026 0.000 1.097 129 I CB 0.629 38.650 38.000 0.035 0.000 1.048 129 I HN 0.388 nan 8.210 nan 0.000 0.393 130 A N 0.895 123.661 122.820 -0.091 0.000 2.536 130 A HA 0.836 5.157 4.320 0.002 0.000 0.293 130 A C -1.684 175.850 177.584 -0.083 0.000 1.119 130 A CA -0.587 51.399 52.037 -0.085 0.000 0.654 130 A CB 0.914 19.863 19.000 -0.085 0.000 1.291 130 A HN 0.345 nan 8.150 nan 0.000 0.439 131 Q N -0.252 119.511 119.800 -0.061 0.000 2.389 131 Q HA 0.768 5.109 4.340 0.002 0.000 0.277 131 Q C -1.940 174.046 176.000 -0.023 0.000 1.082 131 Q CA -0.827 54.952 55.803 -0.040 0.000 0.810 131 Q CB 2.088 30.799 28.738 -0.045 0.000 1.374 131 Q HN 0.743 nan 8.270 nan 0.000 0.422 132 L N 2.859 124.089 121.223 0.013 0.000 2.287 132 L HA 0.549 4.890 4.340 0.002 0.000 0.287 132 L C -1.357 175.524 176.870 0.018 0.000 1.022 132 L CA -0.515 54.329 54.840 0.007 0.000 0.814 132 L CB 1.271 43.338 42.059 0.014 0.000 1.217 132 L HN 0.685 nan 8.230 nan 0.000 0.420 133 I N 4.332 124.871 120.570 -0.050 0.000 2.378 133 I HA 0.242 4.414 4.170 0.002 0.000 0.291 133 I C -0.470 175.555 176.117 -0.153 0.000 0.992 133 I CA -0.645 60.609 61.300 -0.077 0.000 1.154 133 I CB 1.503 39.440 38.000 -0.106 0.000 1.315 133 I HN 0.534 nan 8.210 nan 0.000 0.448 134 C N 5.744 124.984 119.300 -0.101 0.000 2.305 134 C HA 0.134 4.595 4.460 0.002 0.000 0.378 134 C C 0.758 175.635 174.990 -0.189 0.000 1.047 134 C CA -0.740 58.194 59.018 -0.139 0.000 1.385 134 C CB -1.745 25.971 27.740 -0.041 0.000 1.825 134 C HN 0.566 nan 8.230 nan 0.000 0.508 135 E N 2.505 122.485 120.200 -0.368 0.000 2.257 135 E HA 0.122 4.474 4.350 0.002 0.000 0.278 135 E C 0.156 176.651 176.600 -0.175 0.000 1.049 135 E CA 0.073 56.290 56.400 -0.305 0.000 0.876 135 E CB 0.893 30.332 29.700 -0.435 0.000 1.035 135 E HN 0.608 nan 8.360 nan 0.000 0.419 136 R N 2.816 123.245 120.500 -0.117 0.000 2.491 136 R HA 0.364 4.706 4.340 0.002 0.000 0.283 136 R C 0.502 176.706 176.300 -0.161 0.000 1.072 136 R CA 0.087 56.118 56.100 -0.116 0.000 1.048 136 R CB 0.287 30.512 30.300 -0.126 0.000 0.983 136 R HN 0.517 nan 8.270 nan 0.000 0.450 137 I N -1.542 118.901 120.570 -0.213 0.000 3.191 137 I HA 0.513 4.684 4.170 0.002 0.000 0.313 137 I C -0.888 174.959 176.117 -0.451 0.000 1.193 137 I CA -1.271 59.836 61.300 -0.321 0.000 0.968 137 I CB 1.706 39.560 38.000 -0.244 0.000 1.262 137 I HN 0.263 nan 8.210 nan 0.000 0.456 138 F N 1.083 120.920 119.950 -0.188 0.000 2.378 138 F HA 0.445 4.973 4.527 0.002 0.000 0.325 138 F C -0.588 175.038 175.800 -0.290 0.000 1.097 138 F CA -0.371 57.544 58.000 -0.143 0.000 1.079 138 F CB 1.002 39.973 39.000 -0.049 0.000 1.240 138 F HN 0.318 nan 8.300 nan 0.000 0.519 139 Y N 1.498 121.947 120.300 0.249 0.000 2.638 139 Y HA 0.319 4.870 4.550 0.001 0.000 0.367 139 Y C -1.927 174.032 175.900 0.097 0.000 1.001 139 Y CA -2.230 55.949 58.100 0.133 0.000 1.133 139 Y CB -0.875 37.643 38.460 0.097 0.000 1.199 139 Y HN 0.296 nan 8.280 nan 0.000 0.642 140 P HA 0.304 nan 4.420 nan 0.000 0.274 140 P C -0.119 177.223 177.300 0.069 0.000 1.237 140 P CA -0.257 62.890 63.100 0.079 0.000 0.793 140 P CB 0.774 32.482 31.700 0.014 0.000 0.977 141 E N 1.216 121.437 120.200 0.035 0.000 2.313 141 E HA 0.304 4.655 4.350 0.002 0.000 0.276 141 E C -0.345 176.264 176.600 0.015 0.000 1.031 141 E CA -0.708 55.709 56.400 0.028 0.000 0.857 141 E CB 0.364 30.073 29.700 0.016 0.000 1.040 141 E HN 0.651 nan 8.360 nan 0.000 0.408 142 I N 1.192 121.773 120.570 0.019 0.000 2.342 142 I HA 0.563 4.734 4.170 0.002 0.000 0.291 142 I C 0.322 176.443 176.117 0.006 0.000 1.010 142 I CA 0.093 61.400 61.300 0.012 0.000 1.308 142 I CB 0.911 38.920 38.000 0.016 0.000 1.400 142 I HN 0.680 nan 8.210 nan 0.000 0.488 143 E N 6.239 126.440 120.200 0.001 0.000 2.246 143 E HA 0.331 4.683 4.350 0.002 0.000 0.266 143 E C -0.930 175.670 176.600 -0.000 0.000 0.880 143 E CA -0.825 55.575 56.400 -0.000 0.000 0.762 143 E CB 1.479 31.177 29.700 -0.004 0.000 1.180 143 E HN 0.766 nan 8.360 nan 0.000 0.416 144 E N 0.940 121.141 120.200 0.002 0.000 2.290 144 E HA 0.504 4.856 4.350 0.002 0.000 0.277 144 E C -0.134 176.466 176.600 0.000 0.000 1.035 144 E CA 0.130 56.531 56.400 0.002 0.000 0.873 144 E CB 0.976 30.677 29.700 0.003 0.000 1.029 144 E HN 0.791 nan 8.360 nan 0.000 0.419 145 V N 3.170 123.084 119.914 -0.000 0.000 3.019 145 V HA 0.150 4.272 4.120 0.002 0.000 0.317 145 V C 0.558 176.653 176.094 0.001 0.000 1.094 145 V CA -0.559 61.741 62.300 -0.001 0.000 1.000 145 V CB 1.823 33.644 31.823 -0.002 0.000 1.060 145 V HN 0.792 nan 8.190 nan 0.000 0.443 146 Q N 1.271 121.071 119.800 0.000 0.000 2.096 146 Q HA 0.489 4.830 4.340 0.002 0.000 0.197 146 Q C 0.622 176.623 176.000 0.002 0.000 0.964 146 Q CA 1.736 57.540 55.803 0.001 0.000 0.838 146 Q CB 0.291 29.029 28.738 0.001 0.000 0.906 146 Q HN 1.185 nan 8.270 nan 0.000 0.444 147 A N -0.238 122.583 122.820 0.001 0.000 2.549 147 A HA 0.558 4.880 4.320 0.002 0.000 0.297 147 A C -1.758 175.827 177.584 0.001 0.000 1.061 147 A CA -0.709 51.330 52.037 0.002 0.000 0.690 147 A CB 1.133 20.134 19.000 0.002 0.000 1.287 147 A HN 0.083 nan 8.150 nan 0.000 0.402 148 L N 1.780 123.005 121.223 0.002 0.000 2.357 148 L HA 0.447 4.789 4.340 0.002 0.000 0.273 148 L C -0.244 176.627 176.870 0.001 0.000 1.080 148 L CA 0.039 54.879 54.840 0.001 0.000 0.803 148 L CB 1.174 43.234 42.059 0.002 0.000 1.174 148 L HN 0.819 nan 8.230 nan 0.000 0.443 149 D N 0.515 120.914 120.400 -0.000 0.000 2.362 149 D HA 0.162 4.803 4.640 0.002 0.000 0.242 149 D C -0.390 175.911 176.300 0.001 0.000 1.132 149 D CA -0.489 53.511 54.000 -0.000 0.000 0.907 149 D CB 0.292 41.091 40.800 -0.002 0.000 1.195 149 D HN 0.362 nan 8.370 nan 0.000 0.429 150 D N -0.959 119.442 120.400 0.002 0.000 2.357 150 D HA 0.368 5.010 4.640 0.002 0.000 0.242 150 D C -0.039 176.261 176.300 0.001 0.000 1.153 150 D CA -0.032 53.970 54.000 0.002 0.000 0.918 150 D CB 0.701 41.503 40.800 0.003 0.000 1.181 150 D HN 0.517 nan 8.370 nan 0.000 0.435 151 T N -1.531 113.023 114.554 0.001 0.000 2.669 151 T HA 0.605 4.957 4.350 0.002 0.000 0.283 151 T C 1.171 175.872 174.700 0.001 0.000 1.019 151 T CA 0.092 62.192 62.100 0.000 0.000 1.039 151 T CB 0.524 69.391 68.868 -0.001 0.000 1.374 151 T HN 0.242 nan 8.240 nan 0.000 0.523 152 E N 0.243 120.443 120.200 -0.000 0.000 2.058 152 E HA -0.141 4.211 4.350 0.002 0.000 0.194 152 E C 2.152 178.752 176.600 -0.000 0.000 0.997 152 E CA 2.000 58.400 56.400 -0.000 0.000 0.801 152 E CB -0.813 28.886 29.700 -0.001 0.000 0.746 152 E HN 0.771 nan 8.360 nan 0.000 0.450 153 R N -0.619 119.880 120.500 -0.002 0.000 2.075 153 R HA 0.124 4.465 4.340 0.002 0.000 0.232 153 R C 1.893 178.194 176.300 0.002 0.000 1.126 153 R CA 1.513 57.611 56.100 -0.004 0.000 0.963 153 R CB -0.628 29.666 30.300 -0.010 0.000 0.858 153 R HN 0.688 nan 8.270 nan 0.000 0.435 154 G N -1.157 107.645 108.800 0.003 0.000 2.574 154 G HA2 -0.422 3.539 3.960 0.002 0.000 0.286 154 G HA3 -0.422 3.539 3.960 0.002 0.000 0.286 154 G C 0.697 175.605 174.900 0.013 0.000 1.212 154 G CA 0.612 45.716 45.100 0.008 0.000 0.979 154 G HN 0.612 nan 8.290 nan 0.000 0.557 155 S N 0.721 116.433 115.700 0.021 0.000 2.660 155 S HA 0.533 5.005 4.470 0.002 0.000 0.223 155 S C 1.504 176.130 174.600 0.044 0.000 0.963 155 S CA 1.444 59.664 58.200 0.034 0.000 0.932 155 S CB -0.459 62.764 63.200 0.038 0.000 0.775 155 S HN 2.133 nan 8.310 nan 0.000 0.531 156 G N 0.268 109.085 108.800 0.027 0.000 2.380 156 G HA2 0.531 4.492 3.960 0.002 0.000 0.242 156 G HA3 0.531 4.492 3.960 0.002 0.000 0.242 156 G C 0.277 175.186 174.900 0.014 0.000 1.298 156 G CA 0.330 45.446 45.100 0.027 0.000 0.878 156 G HN 1.055 nan 8.290 nan 0.000 0.542 157 G N -0.242 108.579 108.800 0.035 0.000 2.322 157 G HA2 0.514 4.476 3.960 0.002 0.000 0.295 157 G HA3 0.514 4.476 3.960 0.002 0.000 0.295 157 G C -0.416 174.538 174.900 0.090 0.000 1.369 157 G CA -0.665 44.417 45.100 -0.029 0.000 0.821 157 G HN 1.061 nan 8.290 nan 0.000 0.536 158 F N -0.105 119.845 119.950 -0.000 0.000 2.866 158 F HA -0.033 4.496 4.527 0.002 0.000 0.254 158 F C 1.750 177.549 175.800 -0.002 0.000 1.009 158 F CA 1.833 59.833 58.000 -0.001 0.000 0.907 158 F CB -1.104 37.895 39.000 -0.002 0.000 0.859 158 F HN 2.223 nan 8.300 nan 0.000 0.842 159 G N -0.023 108.825 108.800 0.080 0.000 2.225 159 G HA2 -0.247 3.714 3.960 0.002 0.000 0.264 159 G HA3 -0.247 3.714 3.960 0.002 0.000 0.264 159 G C 0.945 175.875 174.900 0.050 0.000 1.060 159 G CA 0.808 45.941 45.100 0.055 0.000 0.833 159 G HN 1.313 nan 8.290 nan 0.000 0.498 160 S N -1.277 114.449 115.700 0.043 0.000 2.425 160 S HA -0.051 4.420 4.470 0.002 0.000 0.225 160 S C 2.349 176.960 174.600 0.019 0.000 1.024 160 S CA 1.822 60.043 58.200 0.036 0.000 0.951 160 S CB -0.360 62.863 63.200 0.038 0.000 0.796 160 S HN 1.410 nan 8.310 nan 0.000 0.498 161 T N -1.702 112.858 114.554 0.009 0.000 3.085 161 T HA 0.485 4.836 4.350 0.002 0.000 0.263 161 T C 1.295 175.998 174.700 0.005 0.000 1.127 161 T CA 0.663 62.766 62.100 0.004 0.000 1.103 161 T CB -0.716 68.149 68.868 -0.004 0.000 0.921 161 T HN 1.278 nan 8.240 nan 0.000 0.510 162 G N 0.584 109.389 108.800 0.009 0.000 2.472 162 G HA2 0.262 4.224 3.960 0.002 0.000 0.205 162 G HA3 0.262 4.224 3.960 0.002 0.000 0.205 162 G C 0.421 175.325 174.900 0.007 0.000 1.270 162 G CA 0.361 45.466 45.100 0.009 0.000 0.974 162 G HN 0.715 nan 8.290 nan 0.000 0.542 163 K N -1.573 118.830 120.400 0.005 0.000 2.435 163 K HA 0.808 5.129 4.320 0.002 0.000 0.199 163 K C 1.198 177.798 176.600 -0.000 0.000 1.153 163 K CA 2.203 58.492 56.287 0.003 0.000 0.974 163 K CB -0.447 32.055 32.500 0.004 0.000 0.997 163 K HN 2.361 nan 8.250 nan 0.000 0.547 164 N N 0.000 118.700 118.700 -0.000 0.000 1.763 164 N HA 0.000 4.741 4.740 0.002 0.000 0.220 164 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 164 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667