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 1z94_1_E DATA FIRST_RESID 2 DATA SEQUENCE PNTIRLHRVL SAPPERVYRA FLDPLALAKW LPPEGFVCKV LEHDARVGGA DATA SEQUENCE YKXEFLAFAS GQKHAFGGRY LELVPGERIR YTDRFDXXXX XGDXITTITL DATA SEQUENCE APLSCGADLS IVQEGIPDAI PPENCYLGWQ QSLKQLAALV EPD 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 0.000 177.312 177.300 0.020 0.000 1.155 2 P CA 0.000 63.112 63.100 0.021 0.000 0.800 2 P CB 0.000 31.712 31.700 0.020 0.000 0.726 3 N N -0.135 118.578 118.700 0.020 0.000 2.264 3 N HA 0.516 5.256 4.740 0.000 0.000 0.288 3 N C -1.268 174.246 175.510 0.007 0.000 1.094 3 N CA -0.017 53.044 53.050 0.019 0.000 0.817 3 N CB 2.531 41.033 38.487 0.025 0.000 1.604 3 N HN -0.233 nan 8.380 nan 0.000 0.473 4 T N 2.149 116.707 114.554 0.006 0.000 2.829 4 T HA 0.607 4.957 4.350 0.000 0.000 0.280 4 T C 0.019 174.710 174.700 -0.016 0.000 0.999 4 T CA -0.293 61.801 62.100 -0.011 0.000 0.983 4 T CB 1.161 70.026 68.868 -0.006 0.000 0.968 4 T HN 0.300 nan 8.240 nan 0.000 0.446 5 I N 2.413 122.938 120.570 -0.074 0.000 2.646 5 I HA 0.554 4.724 4.170 0.000 0.000 0.299 5 I C -0.142 175.924 176.117 -0.085 0.000 1.036 5 I CA -0.902 60.313 61.300 -0.141 0.000 1.074 5 I CB 1.876 39.614 38.000 -0.438 0.000 1.258 5 I HN 0.334 nan 8.210 nan 0.000 0.430 6 R N 6.019 126.551 120.500 0.054 0.000 2.628 6 R HA 0.778 5.118 4.340 0.000 0.000 0.288 6 R C -1.711 174.653 176.300 0.107 0.000 0.980 6 R CA -0.809 55.310 56.100 0.033 0.000 0.891 6 R CB 2.230 32.559 30.300 0.048 0.000 1.188 6 R HN 0.406 nan 8.270 nan 0.000 0.450 7 L N 2.001 123.219 121.223 -0.008 0.000 2.388 7 L HA 0.532 4.872 4.340 0.000 0.000 0.264 7 L C -0.586 176.322 176.870 0.063 0.000 0.998 7 L CA -0.798 54.060 54.840 0.029 0.000 0.817 7 L CB 2.270 44.264 42.059 -0.108 0.000 1.338 7 L HN 0.563 nan 8.230 nan 0.000 0.414 8 H N 2.888 121.952 119.070 -0.010 0.000 2.865 8 H HA 0.669 5.225 4.556 0.000 0.000 0.362 8 H C -1.553 173.778 175.328 0.005 0.000 1.114 8 H CA -0.746 55.295 56.048 -0.012 0.000 1.208 8 H CB 2.248 32.003 29.762 -0.012 0.000 1.727 8 H HN 0.649 nan 8.280 nan 0.000 0.534 9 R N 3.048 123.116 120.500 -0.720 0.000 2.629 9 R HA 0.348 4.688 4.340 0.000 0.000 0.266 9 R C -1.561 174.457 176.300 -0.470 0.000 1.051 9 R CA -0.836 54.954 56.100 -0.518 0.000 0.895 9 R CB 2.713 32.900 30.300 -0.188 0.000 1.246 9 R HN 0.252 nan 8.270 nan 0.000 0.459 10 V N 4.162 123.902 119.914 -0.290 0.000 2.427 10 V HA 0.497 4.617 4.120 0.000 0.000 0.286 10 V C -0.333 175.706 176.094 -0.091 0.000 1.034 10 V CA -0.581 61.633 62.300 -0.145 0.000 0.893 10 V CB 1.510 33.292 31.823 -0.067 0.000 0.982 10 V HN 0.487 nan 8.190 nan 0.000 0.452 11 L N 3.120 124.305 121.223 -0.063 0.000 2.342 11 L HA 0.485 4.825 4.340 0.000 0.000 0.271 11 L C 0.502 177.353 176.870 -0.032 0.000 1.008 11 L CA -0.376 54.434 54.840 -0.050 0.000 0.818 11 L CB 2.281 44.309 42.059 -0.052 0.000 1.296 11 L HN 0.513 nan 8.230 nan 0.000 0.427 12 S N 2.286 117.968 115.700 -0.030 0.000 3.697 12 S HA 0.589 5.059 4.470 0.000 0.000 0.207 12 S C -0.068 174.520 174.600 -0.019 0.000 1.459 12 S CA -0.342 57.846 58.200 -0.020 0.000 1.122 12 S CB -0.248 62.941 63.200 -0.018 0.000 1.311 12 S HN 0.605 nan 8.310 nan 0.000 0.487 13 A N 2.576 125.386 122.820 -0.016 0.000 2.594 13 A HA 0.790 5.110 4.320 0.000 0.000 0.295 13 A C -3.135 174.449 177.584 -0.000 0.000 1.071 13 A CA -1.776 50.254 52.037 -0.011 0.000 0.685 13 A CB 1.179 20.166 19.000 -0.020 0.000 1.285 13 A HN 0.214 nan 8.150 nan 0.000 0.405 14 P HA 0.265 nan 4.420 nan 0.000 0.275 14 P C -2.229 175.087 177.300 0.026 0.000 1.227 14 P CA -1.057 62.050 63.100 0.012 0.000 0.781 14 P CB 0.780 32.486 31.700 0.010 0.000 0.906 15 P HA -0.257 nan 4.420 nan 0.000 0.220 15 P C 1.543 178.891 177.300 0.081 0.000 1.155 15 P CA 1.776 64.903 63.100 0.044 0.000 0.880 15 P CB 0.027 31.737 31.700 0.017 0.000 0.790 16 E N -0.397 119.835 120.200 0.053 0.000 2.110 16 E HA -0.202 4.148 4.350 0.000 0.000 0.193 16 E C 2.158 178.845 176.600 0.145 0.000 0.988 16 E CA 1.375 57.823 56.400 0.080 0.000 0.804 16 E CB -0.638 29.078 29.700 0.026 0.000 0.745 16 E HN 0.024 nan 8.360 nan 0.000 0.458 17 R N -0.394 120.162 120.500 0.092 0.000 2.075 17 R HA -0.071 4.269 4.340 0.000 0.000 0.232 17 R C 2.179 178.535 176.300 0.093 0.000 1.126 17 R CA 1.425 57.571 56.100 0.078 0.000 0.963 17 R CB -0.156 30.165 30.300 0.034 0.000 0.858 17 R HN 0.162 nan 8.270 nan 0.000 0.435 18 V N 0.353 120.328 119.914 0.102 0.000 2.343 18 V HA -0.271 3.849 4.120 0.000 0.000 0.247 18 V C 1.997 178.257 176.094 0.277 0.000 1.051 18 V CA 1.878 64.252 62.300 0.124 0.000 1.036 18 V CB -0.828 31.071 31.823 0.126 0.000 0.654 18 V HN 0.390 nan 8.190 nan 0.000 0.451 19 Y N 1.364 121.755 120.300 0.152 0.000 2.114 19 Y HA -0.323 4.227 4.550 0.000 0.000 0.282 19 Y C 2.796 178.818 175.900 0.204 0.000 1.165 19 Y CA 2.375 60.577 58.100 0.170 0.000 1.148 19 Y CB -0.297 38.208 38.460 0.075 0.000 0.972 19 Y HN 0.060 nan 8.280 nan 0.000 0.504 20 R N 0.105 120.740 120.500 0.225 0.000 2.091 20 R HA -0.190 4.150 4.340 0.000 0.000 0.238 20 R C 2.355 178.700 176.300 0.076 0.000 1.136 20 R CA 1.436 57.606 56.100 0.117 0.000 0.959 20 R CB -0.648 29.733 30.300 0.134 0.000 0.856 20 R HN 0.471 nan 8.270 nan 0.000 0.437 21 A N -0.762 122.115 122.820 0.095 0.000 2.070 21 A HA -0.113 4.207 4.320 0.000 0.000 0.220 21 A C 1.698 179.425 177.584 0.238 0.000 1.159 21 A CA 0.957 53.047 52.037 0.087 0.000 0.656 21 A CB -0.468 18.442 19.000 -0.150 0.000 0.800 21 A HN 0.384 nan 8.150 nan 0.000 0.453 22 F N -0.874 119.171 119.950 0.158 0.000 2.710 22 F HA 0.195 4.722 4.527 0.000 0.000 0.298 22 F C 1.679 177.513 175.800 0.057 0.000 1.137 22 F CA 0.795 58.943 58.000 0.246 0.000 1.444 22 F CB 0.237 39.326 39.000 0.149 0.000 1.111 22 F HN 0.111 nan 8.300 nan 0.000 0.580 23 L N -2.062 119.209 121.223 0.081 0.000 2.653 23 L HA 0.130 4.470 4.340 0.000 0.000 0.230 23 L C 0.292 177.138 176.870 -0.040 0.000 1.055 23 L CA -0.100 54.716 54.840 -0.039 0.000 0.880 23 L CB -0.075 41.867 42.059 -0.194 0.000 1.195 23 L HN -0.271 nan 8.230 nan 0.000 0.492 24 D N 2.061 122.451 120.400 -0.016 0.000 2.389 24 D HA 0.018 4.658 4.640 0.000 0.000 0.263 24 D C -1.690 174.563 176.300 -0.080 0.000 1.255 24 D CA -1.477 52.496 54.000 -0.045 0.000 0.914 24 D CB 1.646 42.447 40.800 0.001 0.000 1.116 24 D HN -0.071 nan 8.370 nan 0.000 0.502 25 P HA -0.152 nan 4.420 nan 0.000 0.216 25 P C 1.560 178.784 177.300 -0.126 0.000 1.150 25 P CA 1.054 64.015 63.100 -0.231 0.000 0.843 25 P CB 0.202 31.597 31.700 -0.507 0.000 0.787 26 L N -1.652 119.516 121.223 -0.092 0.000 2.109 26 L HA -0.092 4.248 4.340 0.000 0.000 0.207 26 L C 2.473 179.338 176.870 -0.009 0.000 1.086 26 L CA 1.436 56.249 54.840 -0.044 0.000 0.760 26 L CB -1.181 40.861 42.059 -0.030 0.000 0.910 26 L HN -0.049 nan 8.230 nan 0.000 0.437 27 A N 0.338 123.174 122.820 0.026 0.000 1.872 27 A HA -0.090 4.230 4.320 0.000 0.000 0.214 27 A C 2.268 179.929 177.584 0.127 0.000 1.187 27 A CA 1.068 53.184 52.037 0.132 0.000 0.614 27 A CB -0.626 18.481 19.000 0.179 0.000 0.826 27 A HN 0.299 nan 8.150 nan 0.000 0.442 28 L N -0.530 120.669 121.223 -0.040 0.000 2.042 28 L HA -0.231 4.109 4.340 0.000 0.000 0.210 28 L C 3.052 179.718 176.870 -0.341 0.000 1.076 28 L CA 1.172 55.794 54.840 -0.362 0.000 0.749 28 L CB -0.500 41.412 42.059 -0.245 0.000 0.893 28 L HN 0.438 nan 8.230 nan 0.000 0.432 29 A N -0.506 122.220 122.820 -0.158 0.000 2.019 29 A HA -0.238 4.082 4.320 0.000 0.000 0.219 29 A C 2.394 179.908 177.584 -0.117 0.000 1.164 29 A CA 1.863 53.834 52.037 -0.111 0.000 0.644 29 A CB -0.343 18.623 19.000 -0.057 0.000 0.805 29 A HN 0.364 nan 8.150 nan 0.000 0.449 30 K N -0.930 119.422 120.400 -0.080 0.000 2.099 30 K HA -0.050 4.270 4.320 0.000 0.000 0.203 30 K C 1.941 178.540 176.600 -0.001 0.000 1.047 30 K CA 1.142 57.413 56.287 -0.027 0.000 0.963 30 K CB -0.284 32.238 32.500 0.036 0.000 0.759 30 K HN 0.847 nan 8.250 nan 0.000 0.451 31 W N 0.537 121.777 121.300 -0.100 0.000 2.762 31 W HA 0.069 4.729 4.660 0.000 0.000 0.265 31 W C 1.144 177.579 176.519 -0.141 0.000 1.263 31 W CA -0.207 57.069 57.345 -0.114 0.000 1.411 31 W CB -0.470 28.920 29.460 -0.117 0.000 1.065 31 W HN -0.036 nan 8.180 nan 0.000 0.609 32 L N 2.460 123.100 121.223 -0.972 0.000 1.994 32 L HA -0.018 4.322 4.340 0.000 0.000 0.208 32 L C -1.025 175.475 176.870 -0.617 0.000 1.071 32 L CA 1.180 55.439 54.840 -0.968 0.000 0.745 32 L CB -1.890 39.699 42.059 -0.783 0.000 0.892 32 L HN -0.304 nan 8.230 nan 0.000 0.431 33 P HA 0.123 nan 4.420 nan 0.000 0.271 33 P C -2.469 174.517 177.300 -0.524 0.000 1.226 33 P CA -1.111 61.349 63.100 -1.067 0.000 0.765 33 P CB 0.351 31.538 31.700 -0.856 0.000 0.835 34 P HA 0.034 nan 4.420 nan 0.000 0.273 34 P C -0.032 177.285 177.300 0.028 0.000 1.258 34 P CA 0.022 63.021 63.100 -0.168 0.000 0.802 34 P CB 0.278 31.866 31.700 -0.187 0.000 1.040 35 E N -0.122 120.116 120.200 0.064 0.000 2.414 35 E HA 0.225 4.575 4.350 0.000 0.000 0.263 35 E C 1.132 177.772 176.600 0.066 0.000 1.000 35 E CA 0.889 57.318 56.400 0.048 0.000 0.914 35 E CB -0.435 29.285 29.700 0.033 0.000 0.948 35 E HN 0.764 nan 8.360 nan 0.000 0.444 36 G N 2.388 111.160 108.800 -0.047 0.000 2.179 36 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 36 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 36 G C -0.174 174.522 174.900 -0.341 0.000 0.977 36 G CA -0.111 44.884 45.100 -0.175 0.000 0.641 36 G HN 0.410 nan 8.290 nan 0.000 0.533 37 F N -0.111 119.772 119.950 -0.112 0.000 2.538 37 F HA 0.719 5.247 4.527 0.000 0.000 0.325 37 F C 0.629 176.322 175.800 -0.179 0.000 1.066 37 F CA -0.510 57.402 58.000 -0.147 0.000 0.946 37 F CB 2.182 40.987 39.000 -0.325 0.000 1.199 37 F HN 0.336 nan 8.300 nan 0.000 0.473 38 V N -0.716 119.257 119.914 0.099 0.000 3.046 38 V HA 0.756 4.876 4.120 0.000 0.000 0.316 38 V C -1.125 175.002 176.094 0.056 0.000 1.104 38 V CA -1.170 61.146 62.300 0.026 0.000 1.006 38 V CB 1.471 33.340 31.823 0.076 0.000 1.058 38 V HN 0.961 nan 8.190 nan 0.000 0.440 39 C N 2.855 122.178 119.300 0.038 0.000 2.482 39 C HA 0.873 5.333 4.460 0.000 0.000 0.317 39 C C -0.578 174.472 174.990 0.100 0.000 1.197 39 C CA -0.438 58.667 59.018 0.145 0.000 1.432 39 C CB 1.127 28.937 27.740 0.116 0.000 2.062 39 C HN 1.147 nan 8.230 nan 0.000 0.471 40 K N 4.457 124.925 120.400 0.114 0.000 2.358 40 K HA 0.661 4.981 4.320 0.000 0.000 0.260 40 K C -1.193 175.419 176.600 0.019 0.000 0.956 40 K CA -0.403 55.919 56.287 0.058 0.000 0.834 40 K CB 1.254 33.791 32.500 0.061 0.000 1.102 40 K HN 0.549 nan 8.250 nan 0.000 0.431 41 V N 7.528 127.452 119.914 0.017 0.000 2.385 41 V HA 0.180 4.300 4.120 0.000 0.000 0.269 41 V C 1.001 177.120 176.094 0.040 0.000 1.043 41 V CA -0.285 62.027 62.300 0.020 0.000 0.906 41 V CB 0.716 32.566 31.823 0.045 0.000 0.995 41 V HN 0.789 nan 8.190 nan 0.000 0.467 42 L N 3.034 124.256 121.223 -0.002 0.000 2.298 42 L HA 0.382 4.722 4.340 0.000 0.000 0.209 42 L C 0.910 177.771 176.870 -0.015 0.000 1.084 42 L CA 0.655 55.486 54.840 -0.015 0.000 0.816 42 L CB 0.269 42.292 42.059 -0.060 0.000 0.967 42 L HN 0.712 nan 8.230 nan 0.000 0.460 43 E N -0.140 120.059 120.200 -0.002 0.000 2.352 43 E HA 0.250 4.600 4.350 0.000 0.000 0.280 43 E C -1.255 175.389 176.600 0.074 0.000 0.930 43 E CA -0.617 55.756 56.400 -0.046 0.000 0.765 43 E CB 1.290 30.945 29.700 -0.074 0.000 1.219 43 E HN 0.305 nan 8.360 nan 0.000 0.434 44 H N 1.269 120.384 119.070 0.075 0.000 2.806 44 H HA 0.282 4.838 4.556 0.000 0.000 0.218 44 H C -1.360 174.045 175.328 0.128 0.000 1.392 44 H CA -0.823 55.304 56.048 0.133 0.000 1.358 44 H CB 0.177 29.985 29.762 0.077 0.000 1.944 44 H HN 0.219 nan 8.280 nan 0.000 0.530 45 D N 2.720 123.209 120.400 0.149 0.000 2.455 45 D HA 0.195 4.835 4.640 0.000 0.000 0.234 45 D C 0.178 176.572 176.300 0.158 0.000 1.224 45 D CA -0.073 53.994 54.000 0.112 0.000 0.999 45 D CB 0.082 40.937 40.800 0.091 0.000 1.072 45 D HN 0.710 nan 8.370 nan 0.000 0.514 46 A N 5.555 128.397 122.820 0.037 0.000 2.981 46 A HA 0.308 4.628 4.320 0.000 0.000 0.280 46 A C 0.444 177.906 177.584 -0.203 0.000 1.743 46 A CA -0.247 51.634 52.037 -0.260 0.000 1.430 46 A CB -0.375 18.504 19.000 -0.202 0.000 1.085 46 A HN 0.644 nan 8.150 nan 0.000 0.597 47 R N -0.608 119.802 120.500 -0.149 0.000 2.690 47 R HA 0.497 4.837 4.340 0.000 0.000 0.269 47 R C -1.632 174.714 176.300 0.077 0.000 1.037 47 R CA -0.988 55.096 56.100 -0.026 0.000 0.877 47 R CB 0.680 30.994 30.300 0.024 0.000 1.255 47 R HN -0.032 nan 8.270 nan 0.000 0.467 48 V N 2.233 122.203 119.914 0.093 0.000 2.509 48 V HA 0.261 4.381 4.120 0.000 0.000 0.297 48 V C 1.491 177.668 176.094 0.138 0.000 1.014 48 V CA 2.022 64.409 62.300 0.145 0.000 1.127 48 V CB 0.287 32.172 31.823 0.105 0.000 0.925 48 V HN 1.122 nan 8.190 nan 0.000 0.480 49 G N 3.927 112.832 108.800 0.175 0.000 2.234 49 G HA2 -0.152 3.808 3.960 0.000 0.000 0.235 49 G HA3 -0.152 3.808 3.960 0.000 0.000 0.235 49 G C 0.609 175.594 174.900 0.142 0.000 0.997 49 G CA -0.101 45.076 45.100 0.128 0.000 0.623 49 G HN 1.329 nan 8.290 nan 0.000 0.514 50 G N 0.440 109.362 108.800 0.202 0.000 2.527 50 G HA2 0.683 4.643 3.960 0.000 0.000 0.248 50 G HA3 0.683 4.643 3.960 0.000 0.000 0.248 50 G C 0.294 175.348 174.900 0.257 0.000 1.231 50 G CA 0.834 46.059 45.100 0.209 0.000 0.838 50 G HN 1.539 nan 8.290 nan 0.000 0.570 51 A N 0.599 123.508 122.820 0.149 0.000 2.306 51 A HA 0.821 5.141 4.320 0.000 0.000 0.330 51 A C -0.849 176.799 177.584 0.107 0.000 1.146 51 A CA -0.674 51.393 52.037 0.051 0.000 0.827 51 A CB 1.025 19.994 19.000 -0.053 0.000 1.178 51 A HN 1.373 nan 8.150 nan 0.000 0.490 52 Y N -0.475 119.773 120.300 -0.086 0.000 2.553 52 Y HA 0.846 5.396 4.550 0.000 0.000 0.347 52 Y C -0.657 175.141 175.900 -0.169 0.000 1.019 52 Y CA -0.986 57.058 58.100 -0.093 0.000 1.032 52 Y CB 1.496 39.853 38.460 -0.171 0.000 1.284 52 Y HN 0.843 nan 8.280 nan 0.000 0.466 56 F N 2.374 122.475 119.950 0.253 0.000 2.408 56 F HA 0.484 5.011 4.527 0.000 0.000 0.344 56 F C -0.310 175.702 175.800 0.352 0.000 1.112 56 F CA -1.408 56.731 58.000 0.232 0.000 1.096 56 F CB 1.321 40.360 39.000 0.066 0.000 1.129 56 F HN 0.388 nan 8.300 nan 0.000 0.486 57 L N 3.023 124.555 121.223 0.515 0.000 2.356 57 L HA 0.530 4.870 4.340 0.000 0.000 0.277 57 L C 0.150 177.238 176.870 0.365 0.000 0.996 57 L CA -1.187 53.910 54.840 0.429 0.000 0.822 57 L CB 0.947 43.162 42.059 0.261 0.000 1.256 57 L HN 0.631 nan 8.230 nan 0.000 0.413 58 A N 2.277 125.249 122.820 0.255 0.000 2.451 58 A HA 0.180 4.500 4.320 0.000 0.000 0.266 58 A C 0.813 178.338 177.584 -0.097 0.000 1.119 58 A CA -0.124 51.748 52.037 -0.274 0.000 0.786 58 A CB -0.157 18.706 19.000 -0.229 0.000 1.061 58 A HN 0.653 nan 8.150 nan 0.000 0.503 59 F N 3.200 122.990 119.950 -0.266 0.000 2.134 59 F HA -0.097 4.430 4.527 0.000 0.000 0.299 59 F C 2.270 178.002 175.800 -0.114 0.000 1.097 59 F CA 2.184 60.099 58.000 -0.142 0.000 1.264 59 F CB -0.213 38.706 39.000 -0.134 0.000 1.001 59 F HN 0.580 nan 8.300 nan 0.000 0.479 60 A N -0.824 121.916 122.820 -0.133 0.000 1.897 60 A HA -0.121 4.199 4.320 0.000 0.000 0.215 60 A C 2.305 179.786 177.584 -0.172 0.000 1.181 60 A CA 2.061 54.000 52.037 -0.164 0.000 0.620 60 A CB -1.082 17.868 19.000 -0.082 0.000 0.821 60 A HN 0.472 nan 8.150 nan 0.000 0.443 61 S N -2.964 112.657 115.700 -0.132 0.000 2.460 61 S HA 0.415 4.885 4.470 0.000 0.000 0.226 61 S C 1.532 176.083 174.600 -0.081 0.000 1.057 61 S CA 1.284 59.432 58.200 -0.087 0.000 0.948 61 S CB 0.035 63.212 63.200 -0.039 0.000 0.822 61 S HN 1.867 nan 8.310 nan 0.000 0.512 62 G N 0.813 109.577 108.800 -0.060 0.000 2.184 62 G HA2 -0.238 3.723 3.960 0.000 0.000 0.206 62 G HA3 -0.238 3.723 3.960 0.000 0.000 0.206 62 G C -0.112 174.819 174.900 0.051 0.000 0.995 62 G CA 0.093 45.178 45.100 -0.025 0.000 0.651 62 G HN 0.763 nan 8.290 nan 0.000 0.511 63 Q N 1.190 121.040 119.800 0.083 0.000 2.286 63 Q HA 0.348 4.688 4.340 0.000 0.000 0.290 63 Q C 0.352 176.468 176.000 0.193 0.000 1.049 63 Q CA 0.458 56.318 55.803 0.096 0.000 0.923 63 Q CB 0.284 29.090 28.738 0.114 0.000 1.183 63 Q HN 0.490 nan 8.270 nan 0.000 0.383 64 K N 2.843 123.276 120.400 0.055 0.000 2.098 64 K HA 0.313 4.633 4.320 0.000 0.000 0.261 64 K C -1.205 175.368 176.600 -0.045 0.000 0.987 64 K CA -0.592 55.777 56.287 0.137 0.000 0.916 64 K CB 0.862 33.406 32.500 0.073 0.000 1.039 64 K HN 0.574 nan 8.250 nan 0.000 0.455 65 H N -0.070 119.117 119.070 0.194 0.000 3.021 65 H HA 0.313 4.870 4.556 0.000 0.000 0.293 65 H C -1.154 174.320 175.328 0.243 0.000 1.244 65 H CA -0.498 55.664 56.048 0.189 0.000 1.596 65 H CB 1.275 31.153 29.762 0.194 0.000 1.720 65 H HN 0.693 nan 8.280 nan 0.000 0.537 66 A N 2.736 125.720 122.820 0.275 0.000 2.303 66 A HA 0.808 5.128 4.320 0.000 0.000 0.317 66 A C -0.807 176.972 177.584 0.325 0.000 1.149 66 A CA -0.511 51.629 52.037 0.171 0.000 0.822 66 A CB 0.361 19.388 19.000 0.044 0.000 1.131 66 A HN 0.531 nan 8.150 nan 0.000 0.493 67 F N -1.134 118.786 119.950 -0.049 0.000 2.713 67 F HA 0.862 5.389 4.527 0.000 0.000 0.311 67 F C -0.059 175.601 175.800 -0.233 0.000 1.141 67 F CA -0.467 57.452 58.000 -0.135 0.000 0.939 67 F CB 1.007 39.877 39.000 -0.217 0.000 1.325 67 F HN 1.103 nan 8.300 nan 0.000 0.453 68 G N -0.915 107.732 108.800 -0.256 0.000 2.550 68 G HA2 0.761 4.721 3.960 0.000 0.000 0.293 68 G HA3 0.761 4.721 3.960 0.000 0.000 0.293 68 G C -1.105 173.301 174.900 -0.823 0.000 1.402 68 G CA -0.196 44.440 45.100 -0.772 0.000 0.784 68 G HN 1.843 nan 8.290 nan 0.000 0.482 69 G N -1.148 106.884 108.800 -1.279 0.000 2.392 69 G HA2 0.612 4.572 3.960 0.000 0.000 0.260 69 G HA3 0.612 4.572 3.960 0.000 0.000 0.260 69 G C -1.644 173.018 174.900 -0.397 0.000 1.226 69 G CA -0.769 43.991 45.100 -0.566 0.000 0.913 69 G HN 0.702 nan 8.290 nan 0.000 0.483 70 R N -1.135 119.329 120.500 -0.060 0.000 2.795 70 R HA 0.556 4.896 4.340 0.000 0.000 0.275 70 R C -1.545 174.794 176.300 0.065 0.000 0.981 70 R CA -0.741 55.369 56.100 0.017 0.000 0.917 70 R CB 1.948 32.273 30.300 0.042 0.000 1.202 70 R HN 0.467 nan 8.270 nan 0.000 0.469 71 Y N 1.693 122.137 120.300 0.241 0.000 2.335 71 Y HA 0.136 4.686 4.550 0.000 0.000 0.331 71 Y C 1.203 177.198 175.900 0.158 0.000 1.094 71 Y CA -0.073 58.162 58.100 0.225 0.000 1.253 71 Y CB 0.717 39.278 38.460 0.167 0.000 1.203 71 Y HN 0.417 nan 8.280 nan 0.000 0.508 72 L N 1.382 122.768 121.223 0.272 0.000 2.537 72 L HA 0.274 4.614 4.340 0.000 0.000 0.224 72 L C -0.069 176.891 176.870 0.151 0.000 1.065 72 L CA 0.528 55.468 54.840 0.166 0.000 0.860 72 L CB 0.346 42.469 42.059 0.107 0.000 1.086 72 L HN 0.582 nan 8.230 nan 0.000 0.482 73 E N 0.530 120.841 120.200 0.185 0.000 2.321 73 E HA 0.571 4.921 4.350 0.000 0.000 0.278 73 E C -1.295 175.415 176.600 0.184 0.000 0.902 73 E CA -0.375 56.112 56.400 0.145 0.000 0.758 73 E CB 2.931 32.689 29.700 0.098 0.000 1.213 73 E HN -0.034 nan 8.360 nan 0.000 0.426 74 L N 2.670 123.985 121.223 0.154 0.000 2.563 74 L HA 0.345 4.685 4.340 0.000 0.000 0.259 74 L C -1.316 175.644 176.870 0.150 0.000 1.034 74 L CA -0.617 54.343 54.840 0.199 0.000 0.899 74 L CB 1.658 43.808 42.059 0.152 0.000 1.159 74 L HN 0.276 nan 8.230 nan 0.000 0.456 75 V N 3.132 123.118 119.914 0.120 0.000 2.293 75 V HA 0.304 4.424 4.120 0.000 0.000 0.275 75 V C -2.123 173.800 176.094 -0.285 0.000 1.021 75 V CA -1.910 60.367 62.300 -0.038 0.000 0.815 75 V CB 1.383 33.191 31.823 -0.026 0.000 1.025 75 V HN 0.452 nan 8.190 nan 0.000 0.448 76 P HA 0.012 nan 4.420 nan 0.000 0.257 76 P C 1.137 177.957 177.300 -0.801 0.000 1.153 76 P CA 1.775 64.127 63.100 -1.246 0.000 0.762 76 P CB 0.279 31.632 31.700 -0.579 0.000 0.743 77 G N 2.933 111.205 108.800 -0.880 0.000 2.168 77 G HA2 -0.301 3.659 3.960 0.000 0.000 0.263 77 G HA3 -0.301 3.659 3.960 0.000 0.000 0.263 77 G C 0.632 175.469 174.900 -0.105 0.000 0.977 77 G CA 0.591 45.550 45.100 -0.234 0.000 0.659 77 G HN 0.593 nan 8.290 nan 0.000 0.533 78 E N -2.031 118.107 120.200 -0.104 0.000 2.684 78 E HA 0.226 4.576 4.350 0.000 0.000 0.204 78 E C 0.824 177.434 176.600 0.016 0.000 0.900 78 E CA 0.060 56.441 56.400 -0.032 0.000 1.481 78 E CB 0.724 30.391 29.700 -0.056 0.000 1.468 78 E HN 0.291 nan 8.360 nan 0.000 0.778 79 R N 0.949 121.486 120.500 0.062 0.000 2.604 79 R HA 0.529 4.869 4.340 0.000 0.000 0.270 79 R C -2.228 174.163 176.300 0.153 0.000 1.052 79 R CA -0.246 55.895 56.100 0.068 0.000 0.902 79 R CB 1.111 31.430 30.300 0.032 0.000 1.233 79 R HN -0.008 nan 8.270 nan 0.000 0.455 80 I N 3.072 123.688 120.570 0.076 0.000 2.607 80 I HA 0.531 4.701 4.170 0.000 0.000 0.290 80 I C -0.849 175.317 176.117 0.083 0.000 1.129 80 I CA -0.746 60.630 61.300 0.126 0.000 1.042 80 I CB 2.323 40.360 38.000 0.062 0.000 1.242 80 I HN 0.565 nan 8.210 nan 0.000 0.421 81 R N 6.143 126.743 120.500 0.166 0.000 2.564 81 R HA 0.651 4.991 4.340 0.000 0.000 0.284 81 R C -2.102 174.304 176.300 0.178 0.000 1.031 81 R CA -0.530 55.597 56.100 0.045 0.000 0.904 81 R CB 2.008 32.319 30.300 0.018 0.000 1.199 81 R HN 0.626 nan 8.270 nan 0.000 0.443 82 Y N -0.930 119.400 120.300 0.050 0.000 2.597 82 Y HA 0.550 5.100 4.550 0.000 0.000 0.340 82 Y C -0.674 175.245 175.900 0.032 0.000 1.097 82 Y CA -1.074 57.030 58.100 0.008 0.000 1.037 82 Y CB 1.261 39.616 38.460 -0.175 0.000 1.305 82 Y HN 0.593 nan 8.280 nan 0.000 0.463 83 T N -1.227 113.470 114.554 0.238 0.000 2.881 83 T HA 0.568 4.918 4.350 0.000 0.000 0.278 83 T C -1.184 173.652 174.700 0.226 0.000 0.982 83 T CA -0.378 61.800 62.100 0.129 0.000 0.989 83 T CB 1.840 70.739 68.868 0.052 0.000 1.058 83 T HN 0.783 nan 8.240 nan 0.000 0.529 84 D N -0.472 119.965 120.400 0.061 0.000 2.947 84 D HA 0.344 4.984 4.640 0.000 0.000 0.224 84 D C -1.284 174.898 176.300 -0.197 0.000 1.230 84 D CA -0.603 53.383 54.000 -0.024 0.000 0.871 84 D CB 1.910 42.684 40.800 -0.043 0.000 1.671 84 D HN 0.625 nan 8.370 nan 0.000 0.507 85 R N 3.295 123.652 120.500 -0.239 0.000 2.575 85 R HA 0.278 4.618 4.340 0.000 0.000 0.292 85 R C -0.632 175.582 176.300 -0.144 0.000 1.246 85 R CA -0.679 55.309 56.100 -0.187 0.000 0.973 85 R CB 0.869 31.111 30.300 -0.095 0.000 1.187 85 R HN 0.198 nan 8.270 nan 0.000 0.478 86 F N 1.790 121.768 119.950 0.048 0.000 2.607 86 F HA -0.043 4.484 4.527 0.000 0.000 0.374 86 F C 1.315 177.130 175.800 0.025 0.000 1.104 86 F CA 0.444 58.481 58.000 0.061 0.000 1.296 86 F CB 0.168 39.188 39.000 0.033 0.000 1.085 86 F HN 0.361 nan 8.300 nan 0.000 0.584 97 T N 1.287 115.653 114.554 -0.313 0.000 2.812 97 T HA 0.755 5.105 4.350 0.000 0.000 0.282 97 T C -0.438 174.003 174.700 -0.433 0.000 0.990 97 T CA -0.649 61.219 62.100 -0.386 0.000 0.960 97 T CB 1.802 70.366 68.868 -0.507 0.000 0.948 97 T HN 0.685 nan 8.240 nan 0.000 0.438 98 T N 2.830 117.225 114.554 -0.265 0.000 2.841 98 T HA 0.638 4.988 4.350 0.000 0.000 0.285 98 T C -0.608 173.980 174.700 -0.188 0.000 0.991 98 T CA -0.958 61.021 62.100 -0.202 0.000 0.966 98 T CB 0.782 69.576 68.868 -0.123 0.000 0.962 98 T HN 0.659 nan 8.240 nan 0.000 0.438 99 I N 4.796 125.250 120.570 -0.194 0.000 2.377 99 I HA 0.422 4.592 4.170 0.000 0.000 0.293 99 I C 0.595 176.618 176.117 -0.158 0.000 0.987 99 I CA -0.478 60.675 61.300 -0.245 0.000 1.185 99 I CB 1.757 39.450 38.000 -0.513 0.000 1.341 99 I HN 0.976 nan 8.210 nan 0.000 0.455 100 T N 5.633 120.118 114.554 -0.114 0.000 2.848 100 T HA 0.753 5.103 4.350 0.000 0.000 0.285 100 T C -0.740 173.939 174.700 -0.035 0.000 0.995 100 T CA -0.669 61.397 62.100 -0.056 0.000 0.970 100 T CB 1.554 70.400 68.868 -0.038 0.000 0.976 100 T HN 0.347 nan 8.240 nan 0.000 0.441 101 L N 2.389 123.605 121.223 -0.013 0.000 2.333 101 L HA 0.926 5.266 4.340 0.000 0.000 0.269 101 L C -0.025 176.850 176.870 0.007 0.000 1.010 101 L CA -1.199 53.646 54.840 0.007 0.000 0.818 101 L CB 2.042 44.120 42.059 0.032 0.000 1.306 101 L HN 1.029 nan 8.230 nan 0.000 0.430 102 A N 2.511 125.340 122.820 0.014 0.000 2.549 102 A HA 0.849 5.169 4.320 0.000 0.000 0.297 102 A C -2.855 174.736 177.584 0.011 0.000 1.061 102 A CA -1.483 50.560 52.037 0.009 0.000 0.690 102 A CB 1.692 20.700 19.000 0.013 0.000 1.287 102 A HN 0.372 nan 8.150 nan 0.000 0.402 103 P HA 0.544 nan 4.420 nan 0.000 0.269 103 P C -0.923 176.381 177.300 0.008 0.000 1.215 103 P CA 0.086 63.188 63.100 0.004 0.000 0.780 103 P CB 0.474 32.172 31.700 -0.002 0.000 0.898 104 L N 0.472 121.699 121.223 0.007 0.000 2.540 104 L HA 0.268 4.608 4.340 0.000 0.000 0.256 104 L C 1.407 178.280 176.870 0.005 0.000 1.001 104 L CA -0.557 54.288 54.840 0.009 0.000 0.843 104 L CB 1.839 43.906 42.059 0.014 0.000 1.436 104 L HN 0.246 nan 8.230 nan 0.000 0.410 105 S N 0.417 116.120 115.700 0.005 0.000 2.359 105 S HA -0.191 4.279 4.470 0.000 0.000 0.223 105 S C 1.814 176.415 174.600 0.001 0.000 1.039 105 S CA 2.203 60.404 58.200 0.002 0.000 1.042 105 S CB -0.191 63.011 63.200 0.003 0.000 0.915 105 S HN 0.865 nan 8.310 nan 0.000 0.439 106 C N -0.129 119.172 119.300 0.002 0.000 2.472 106 C HA 0.618 5.078 4.460 0.000 0.000 0.278 106 C C 1.907 176.895 174.990 -0.003 0.000 1.447 106 C CA 0.181 59.198 59.018 -0.001 0.000 1.773 106 C CB -1.197 26.543 27.740 -0.001 0.000 1.793 106 C HN 0.767 nan 8.230 nan 0.000 0.544 107 G N 0.411 109.211 108.800 -0.001 0.000 2.725 107 G HA2 0.481 4.441 3.960 0.000 0.000 0.100 107 G HA3 0.481 4.441 3.960 0.000 0.000 0.100 107 G C -0.329 174.572 174.900 0.001 0.000 2.315 107 G CA 0.266 45.365 45.100 -0.002 0.000 1.153 107 G HN 1.646 nan 8.290 nan 0.000 0.325 108 A N -0.256 122.564 122.820 -0.001 0.000 2.604 108 A HA 0.632 4.952 4.320 0.000 0.000 0.295 108 A C -2.180 175.404 177.584 0.000 0.000 1.067 108 A CA 0.221 52.261 52.037 0.005 0.000 0.683 108 A CB 1.730 20.737 19.000 0.011 0.000 1.281 108 A HN 0.580 nan 8.150 nan 0.000 0.407 109 D N 1.308 121.719 120.400 0.019 0.000 2.193 109 D HA 0.510 5.150 4.640 0.000 0.000 0.244 109 D C -1.495 174.820 176.300 0.026 0.000 1.064 109 D CA -0.184 53.838 54.000 0.037 0.000 0.845 109 D CB 1.516 42.381 40.800 0.107 0.000 1.148 109 D HN 0.459 nan 8.370 nan 0.000 0.464 110 L N 3.173 124.384 121.223 -0.020 0.000 2.362 110 L HA 0.483 4.823 4.340 0.000 0.000 0.275 110 L C -1.123 175.761 176.870 0.024 0.000 0.998 110 L CA -0.326 54.509 54.840 -0.008 0.000 0.820 110 L CB 1.751 43.803 42.059 -0.012 0.000 1.270 110 L HN 0.350 nan 8.230 nan 0.000 0.415 111 S N 5.040 120.757 115.700 0.027 0.000 2.538 111 S HA 0.849 5.319 4.470 0.000 0.000 0.288 111 S C -0.774 173.782 174.600 -0.073 0.000 1.108 111 S CA -0.681 57.542 58.200 0.039 0.000 0.971 111 S CB 1.194 64.440 63.200 0.076 0.000 1.041 111 S HN 0.555 nan 8.310 nan 0.000 0.483 112 I N 2.303 122.797 120.570 -0.127 0.000 2.545 112 I HA 0.639 4.809 4.170 0.000 0.000 0.292 112 I C -1.063 174.925 176.117 -0.214 0.000 1.040 112 I CA -1.184 59.975 61.300 -0.235 0.000 1.068 112 I CB 2.188 39.917 38.000 -0.452 0.000 1.251 112 I HN 0.568 nan 8.210 nan 0.000 0.424 113 V N 6.347 126.146 119.914 -0.192 0.000 2.483 113 V HA 0.434 4.554 4.120 0.000 0.000 0.297 113 V C -1.028 174.971 176.094 -0.157 0.000 1.027 113 V CA -0.107 62.104 62.300 -0.147 0.000 0.855 113 V CB 1.835 33.600 31.823 -0.097 0.000 0.995 113 V HN 0.872 nan 8.190 nan 0.000 0.424 114 Q N 4.953 124.667 119.800 -0.144 0.000 2.357 114 Q HA 0.527 4.867 4.340 0.000 0.000 0.266 114 Q C -0.635 175.327 176.000 -0.064 0.000 1.021 114 Q CA -0.437 55.307 55.803 -0.099 0.000 0.784 114 Q CB 1.526 30.235 28.738 -0.048 0.000 1.243 114 Q HN 0.849 nan 8.270 nan 0.000 0.465 115 E N 1.424 121.590 120.200 -0.056 0.000 2.232 115 E HA 0.528 4.878 4.350 0.000 0.000 0.264 115 E C 0.118 176.709 176.600 -0.016 0.000 0.973 115 E CA -0.436 55.944 56.400 -0.033 0.000 0.849 115 E CB 1.347 31.026 29.700 -0.034 0.000 1.198 115 E HN 0.867 nan 8.360 nan 0.000 0.407 116 G N 1.387 110.185 108.800 -0.003 0.000 2.221 116 G HA2 -0.280 3.680 3.960 0.000 0.000 0.265 116 G HA3 -0.280 3.680 3.960 0.000 0.000 0.265 116 G C 0.024 174.944 174.900 0.033 0.000 1.041 116 G CA -0.040 45.067 45.100 0.011 0.000 0.807 116 G HN 0.391 nan 8.290 nan 0.000 0.502 117 I N 1.121 121.713 120.570 0.037 0.000 2.471 117 I HA 0.200 4.370 4.170 0.000 0.000 0.286 117 I C -1.622 174.533 176.117 0.063 0.000 1.079 117 I CA -2.051 59.289 61.300 0.068 0.000 1.398 117 I CB 0.857 38.887 38.000 0.049 0.000 1.403 117 I HN -0.090 nan 8.210 nan 0.000 0.530 118 P HA 0.024 nan 4.420 nan 0.000 0.266 118 P C -0.376 176.945 177.300 0.036 0.000 1.195 118 P CA 0.043 63.179 63.100 0.060 0.000 0.768 118 P CB 0.501 32.246 31.700 0.074 0.000 0.838 119 D N 2.163 122.580 120.400 0.028 0.000 2.309 119 D HA -0.128 4.512 4.640 0.000 0.000 0.212 119 D C 1.824 178.133 176.300 0.014 0.000 0.968 119 D CA 1.082 55.095 54.000 0.022 0.000 0.882 119 D CB -0.357 40.456 40.800 0.020 0.000 0.918 119 D HN 0.339 nan 8.370 nan 0.000 0.503 120 A N 0.488 123.312 122.820 0.007 0.000 2.070 120 A HA -0.054 4.266 4.320 0.000 0.000 0.220 120 A C 0.818 178.391 177.584 -0.018 0.000 1.159 120 A CA 0.601 52.634 52.037 -0.007 0.000 0.656 120 A CB -0.169 18.821 19.000 -0.017 0.000 0.800 120 A HN 0.124 nan 8.150 nan 0.000 0.453 121 I N 0.516 121.075 120.570 -0.018 0.000 2.312 121 I HA 0.278 4.448 4.170 0.000 0.000 0.290 121 I C -2.752 173.368 176.117 0.004 0.000 1.008 121 I CA -3.082 58.202 61.300 -0.027 0.000 1.226 121 I CB 0.685 38.654 38.000 -0.052 0.000 1.371 121 I HN -0.081 nan 8.210 nan 0.000 0.468 122 P HA 0.129 nan 4.420 nan 0.000 0.262 122 P C -1.918 175.413 177.300 0.051 0.000 1.199 122 P CA -0.833 62.289 63.100 0.037 0.000 0.763 122 P CB 0.199 31.924 31.700 0.042 0.000 0.790 123 P HA -0.233 nan 4.420 nan 0.000 0.217 123 P C 1.395 178.793 177.300 0.164 0.000 1.148 123 P CA 1.351 64.496 63.100 0.075 0.000 0.828 123 P CB -0.163 31.607 31.700 0.116 0.000 0.783 124 E N -0.586 119.732 120.200 0.197 0.000 2.110 124 E HA -0.221 4.129 4.350 0.000 0.000 0.193 124 E C 1.444 178.159 176.600 0.192 0.000 0.988 124 E CA 1.157 57.700 56.400 0.239 0.000 0.804 124 E CB -0.935 28.853 29.700 0.146 0.000 0.745 124 E HN 0.207 nan 8.360 nan 0.000 0.458 125 N N 0.756 119.525 118.700 0.115 0.000 2.244 125 N HA -0.079 4.661 4.740 0.000 0.000 0.183 125 N C 1.849 177.402 175.510 0.071 0.000 1.016 125 N CA 1.308 54.405 53.050 0.079 0.000 0.866 125 N CB -0.567 37.943 38.487 0.038 0.000 0.980 125 N HN 0.312 nan 8.380 nan 0.000 0.430 126 C N 0.176 119.512 119.300 0.060 0.000 2.440 126 C HA -0.045 4.415 4.460 0.000 0.000 0.278 126 C C 2.418 177.495 174.990 0.144 0.000 1.295 126 C CA 0.029 59.076 59.018 0.048 0.000 1.738 126 C CB -1.297 26.433 27.740 -0.017 0.000 1.987 126 C HN 0.368 nan 8.230 nan 0.000 0.492 127 Y N 1.013 121.427 120.300 0.189 0.000 2.220 127 Y HA -0.033 4.517 4.550 0.000 0.000 0.291 127 Y C 2.365 178.374 175.900 0.181 0.000 1.129 127 Y CA 1.164 59.384 58.100 0.201 0.000 1.161 127 Y CB -0.687 37.847 38.460 0.125 0.000 0.997 127 Y HN 0.221 nan 8.280 nan 0.000 0.522 128 L N -1.104 120.284 121.223 0.275 0.000 2.046 128 L HA -0.193 4.147 4.340 0.000 0.000 0.208 128 L C 2.661 179.611 176.870 0.134 0.000 1.077 128 L CA 1.457 56.403 54.840 0.176 0.000 0.747 128 L CB -1.128 41.005 42.059 0.123 0.000 0.896 128 L HN 0.315 nan 8.230 nan 0.000 0.432 129 G N -0.955 107.891 108.800 0.077 0.000 2.421 129 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 129 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 129 G C 1.242 176.128 174.900 -0.024 0.000 1.171 129 G CA 0.475 45.545 45.100 -0.049 0.000 0.775 129 G HN 0.360 nan 8.290 nan 0.000 0.543 130 W N 0.878 122.226 121.300 0.081 0.000 2.358 130 W HA -0.001 4.659 4.660 0.000 0.000 0.303 130 W C 3.160 179.763 176.519 0.140 0.000 1.208 130 W CA 1.112 58.533 57.345 0.126 0.000 1.274 130 W CB -0.035 29.501 29.460 0.126 0.000 1.138 130 W HN 0.250 nan 8.180 nan 0.000 0.515 131 Q N -0.105 119.914 119.800 0.366 0.000 2.135 131 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 131 Q C 2.094 178.203 176.000 0.183 0.000 0.981 131 Q CA 1.794 57.747 55.803 0.249 0.000 0.856 131 Q CB -0.394 28.460 28.738 0.193 0.000 0.902 131 Q HN 0.473 nan 8.270 nan 0.000 0.425 132 Q N -0.403 119.483 119.800 0.143 0.000 2.046 132 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 132 Q C 2.309 178.379 176.000 0.116 0.000 0.975 132 Q CA 1.426 57.287 55.803 0.095 0.000 0.836 132 Q CB 0.051 28.820 28.738 0.053 0.000 0.896 132 Q HN 0.200 nan 8.270 nan 0.000 0.428 133 S N 1.018 116.797 115.700 0.131 0.000 2.370 133 S HA -0.119 4.351 4.470 0.000 0.000 0.226 133 S C 1.926 176.760 174.600 0.390 0.000 1.033 133 S CA 0.996 59.334 58.200 0.231 0.000 1.011 133 S CB -0.256 63.013 63.200 0.114 0.000 0.852 133 S HN 0.266 nan 8.310 nan 0.000 0.457 134 L N 1.219 122.657 121.223 0.359 0.000 2.131 134 L HA -0.104 4.236 4.340 0.000 0.000 0.210 134 L C 2.555 179.480 176.870 0.091 0.000 1.092 134 L CA 1.144 56.121 54.840 0.229 0.000 0.759 134 L CB -0.390 41.817 42.059 0.248 0.000 0.903 134 L HN 0.296 nan 8.230 nan 0.000 0.435 135 K N 0.194 120.657 120.400 0.105 0.000 2.057 135 K HA -0.201 4.119 4.320 0.000 0.000 0.206 135 K C 2.066 178.690 176.600 0.041 0.000 1.050 135 K CA 1.346 57.667 56.287 0.056 0.000 0.935 135 K CB 0.045 32.581 32.500 0.059 0.000 0.715 135 K HN 0.364 nan 8.250 nan 0.000 0.439 136 Q N 0.446 120.297 119.800 0.085 0.000 2.167 136 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 136 Q C 2.113 178.146 176.000 0.054 0.000 0.970 136 Q CA 1.063 56.923 55.803 0.095 0.000 0.855 136 Q CB -0.081 28.751 28.738 0.157 0.000 0.911 136 Q HN 0.238 nan 8.270 nan 0.000 0.438 137 L N 0.726 121.926 121.223 -0.039 0.000 2.017 137 L HA -0.104 4.236 4.340 0.000 0.000 0.208 137 L C 2.181 178.877 176.870 -0.291 0.000 1.073 137 L CA 2.111 56.676 54.840 -0.459 0.000 0.745 137 L CB -0.844 40.648 42.059 -0.945 0.000 0.894 137 L HN 0.110 nan 8.230 nan 0.000 0.432 138 A N -0.276 122.444 122.820 -0.167 0.000 1.908 138 A HA -0.153 4.167 4.320 0.000 0.000 0.218 138 A C 2.460 179.998 177.584 -0.077 0.000 1.181 138 A CA 2.012 53.983 52.037 -0.109 0.000 0.627 138 A CB -1.278 17.684 19.000 -0.063 0.000 0.818 138 A HN 0.621 nan 8.150 nan 0.000 0.445 139 A N -0.784 122.005 122.820 -0.052 0.000 1.933 139 A HA -0.004 4.316 4.320 0.000 0.000 0.218 139 A C 2.129 179.692 177.584 -0.035 0.000 1.175 139 A CA 1.742 53.761 52.037 -0.030 0.000 0.628 139 A CB -0.483 18.511 19.000 -0.010 0.000 0.814 139 A HN 0.749 nan 8.150 nan 0.000 0.444 140 L N -1.149 120.043 121.223 -0.052 0.000 2.131 140 L HA 0.075 4.415 4.340 0.000 0.000 0.206 140 L C 2.229 179.061 176.870 -0.063 0.000 1.087 140 L CA 1.793 56.605 54.840 -0.046 0.000 0.767 140 L CB -0.188 41.849 42.059 -0.038 0.000 0.917 140 L HN 0.126 nan 8.230 nan 0.000 0.441 141 V N -0.988 118.865 119.914 -0.102 0.000 2.992 141 V HA -0.049 4.071 4.120 0.000 0.000 0.250 141 V C 2.211 178.273 176.094 -0.053 0.000 1.090 141 V CA 1.098 63.348 62.300 -0.084 0.000 1.101 141 V CB -0.026 31.723 31.823 -0.123 0.000 0.743 141 V HN 0.531 nan 8.190 nan 0.000 0.468 142 E N 0.454 120.622 120.200 -0.053 0.000 2.150 142 E HA -0.041 4.309 4.350 0.000 0.000 0.193 142 E C -1.333 175.253 176.600 -0.023 0.000 0.985 142 E CA 0.263 56.642 56.400 -0.035 0.000 0.814 142 E CB -0.800 28.879 29.700 -0.035 0.000 0.752 142 E HN 0.564 nan 8.360 nan 0.000 0.466 143 P HA -0.003 nan 4.420 nan 0.000 0.269 143 P C -0.394 176.900 177.300 -0.011 0.000 1.215 143 P CA 0.403 63.494 63.100 -0.014 0.000 0.780 143 P CB 0.482 32.175 31.700 -0.013 0.000 0.898 144 D N 0.000 120.396 120.400 -0.007 0.000 6.856 144 D HA 0.000 4.640 4.640 0.000 0.000 0.175 144 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 144 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 144 D HN 0.000 nan 8.370 nan 0.000 0.683