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 1z78_1_A DATA FIRST_RESID 10 DATA SEQUENCE NSVFDIFELT GAARKGSGRR LVKGPDPSSP AFRIEDANLI PPVPDDKFQD DATA SEQUENCE LVDAVRTEKG FLLLASLRQM KKTRGTLLAL ERKDHSGQVF SVVSNGKAGT DATA SEQUENCE LDLSLTVQGK QHVVSVEEAL LATGQWKSIT LFVQEDRAQL YIDcEKMENA DATA SEQUENCE ELDVPIQSVF TRDLASIARL RIAKGGVNDN FQGVLQNVRF VFGTTPEDIL DATA SEQUENCE RNKGcS 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.543 175.510 0.055 0.000 1.280 10 N CA 0.000 52.997 53.050 -0.089 0.000 0.885 10 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 11 S N -0.381 115.347 115.700 0.047 0.000 2.421 11 S HA 0.229 4.726 4.470 0.045 0.000 0.224 11 S C 0.712 175.476 174.600 0.274 0.000 1.035 11 S CA 0.417 58.738 58.200 0.202 0.000 0.953 11 S CB 0.302 63.570 63.200 0.114 0.000 0.810 11 S HN -0.023 nan 8.310 nan 0.000 0.497 12 V N 1.936 121.892 119.914 0.071 0.000 2.487 12 V HA 0.541 4.688 4.120 0.045 0.000 0.298 12 V C -1.585 174.491 176.094 -0.031 0.000 1.028 12 V CA -0.766 61.605 62.300 0.119 0.000 0.860 12 V CB 1.344 33.209 31.823 0.071 0.000 0.991 12 V HN 0.412 nan 8.190 nan 0.000 0.427 13 F N 2.755 122.852 119.950 0.244 0.000 2.443 13 F HA 0.344 4.900 4.527 0.048 0.000 0.369 13 F C 0.423 176.348 175.800 0.208 0.000 1.090 13 F CA -0.581 57.564 58.000 0.242 0.000 1.129 13 F CB 1.083 40.283 39.000 0.332 0.000 1.367 13 F HN 0.470 nan 8.300 nan 0.000 0.465 14 D N 4.270 124.823 120.400 0.255 0.000 2.336 14 D HA 0.084 4.751 4.640 0.045 0.000 0.249 14 D C 1.243 177.652 176.300 0.181 0.000 1.213 14 D CA -0.098 54.018 54.000 0.194 0.000 0.870 14 D CB 0.930 41.825 40.800 0.160 0.000 1.076 14 D HN 0.278 nan 8.370 nan 0.000 0.483 15 I N 4.171 124.809 120.570 0.113 0.000 2.179 15 I HA -0.255 3.942 4.170 0.045 0.000 0.242 15 I C 2.126 178.199 176.117 -0.074 0.000 1.088 15 I CA 0.977 62.281 61.300 0.006 0.000 1.357 15 I CB -1.137 36.785 38.000 -0.129 0.000 1.051 15 I HN 0.495 nan 8.210 nan 0.000 0.409 16 F N 1.182 121.092 119.950 -0.067 0.000 2.161 16 F HA -0.214 4.342 4.527 0.048 0.000 0.300 16 F C 2.678 178.412 175.800 -0.110 0.000 1.089 16 F CA 1.335 59.194 58.000 -0.235 0.000 1.282 16 F CB -0.169 38.541 39.000 -0.484 0.000 1.010 16 F HN 0.167 nan 8.300 nan 0.000 0.485 17 E N 0.458 120.775 120.200 0.196 0.000 2.072 17 E HA -0.170 4.207 4.350 0.045 0.000 0.191 17 E C 2.240 178.910 176.600 0.116 0.000 0.985 17 E CA 0.767 57.261 56.400 0.157 0.000 0.801 17 E CB -0.082 29.708 29.700 0.150 0.000 0.750 17 E HN 0.394 nan 8.360 nan 0.000 0.452 18 L N 0.376 121.668 121.223 0.114 0.000 2.093 18 L HA -0.135 4.232 4.340 0.045 0.000 0.208 18 L C 2.782 179.698 176.870 0.076 0.000 1.085 18 L CA 1.582 56.488 54.840 0.110 0.000 0.755 18 L CB -0.665 41.487 42.059 0.156 0.000 0.904 18 L HN 0.322 nan 8.230 nan 0.000 0.435 19 T N -3.436 111.147 114.554 0.048 0.000 2.985 19 T HA 0.062 4.439 4.350 0.045 0.000 0.266 19 T C 1.473 176.199 174.700 0.043 0.000 1.076 19 T CA 0.652 62.767 62.100 0.026 0.000 1.135 19 T CB 0.007 68.869 68.868 -0.010 0.000 0.890 19 T HN 0.472 nan 8.240 nan 0.000 0.480 20 G N 1.103 109.940 108.800 0.062 0.000 2.171 20 G HA2 -0.052 3.935 3.960 0.045 0.000 0.238 20 G HA3 -0.052 3.935 3.960 0.045 0.000 0.238 20 G C 0.637 175.578 174.900 0.069 0.000 1.039 20 G CA -0.050 45.091 45.100 0.070 0.000 0.759 20 G HN 1.176 nan 8.290 nan 0.000 0.501 21 A N -0.719 122.132 122.820 0.053 0.000 2.236 21 A HA 0.629 4.976 4.320 0.045 0.000 0.214 21 A C 1.937 179.564 177.584 0.073 0.000 1.287 21 A CA 1.546 53.591 52.037 0.013 0.000 0.909 21 A CB -0.249 18.748 19.000 -0.006 0.000 0.839 21 A HN 1.870 nan 8.150 nan 0.000 0.486 22 A N 0.024 122.952 122.820 0.181 0.000 2.508 22 A HA 0.291 4.638 4.320 0.045 0.000 0.250 22 A C 0.952 178.626 177.584 0.151 0.000 1.208 22 A CA -0.361 51.847 52.037 0.285 0.000 0.960 22 A CB -0.027 19.165 19.000 0.321 0.000 1.099 22 A HN 0.640 nan 8.150 nan 0.000 0.542 23 R N 0.620 121.186 120.500 0.110 0.000 2.694 23 R HA 0.264 4.631 4.340 0.045 0.000 0.268 23 R C -0.883 175.460 176.300 0.071 0.000 1.061 23 R CA -0.250 55.896 56.100 0.076 0.000 1.133 23 R CB 0.406 30.743 30.300 0.063 0.000 1.020 23 R HN -0.051 nan 8.270 nan 0.000 0.475 24 K N 1.502 121.934 120.400 0.053 0.000 2.315 24 K HA 0.150 4.497 4.320 0.045 0.000 0.291 24 K C 0.075 176.700 176.600 0.041 0.000 1.074 24 K CA 0.631 56.945 56.287 0.045 0.000 0.936 24 K CB 0.988 33.508 32.500 0.033 0.000 1.049 24 K HN 0.969 nan 8.250 nan 0.000 0.471 25 G N 2.099 110.927 108.800 0.046 0.000 2.980 25 G HA2 -0.171 3.816 3.960 0.045 0.000 0.255 25 G HA3 -0.171 3.816 3.960 0.045 0.000 0.255 25 G C -0.436 174.492 174.900 0.045 0.000 1.020 25 G CA -0.215 44.910 45.100 0.041 0.000 1.230 25 G HN 0.620 nan 8.290 nan 0.000 0.580 26 S N -0.238 115.496 115.700 0.056 0.000 2.317 26 S HA 0.606 5.103 4.470 0.045 0.000 0.208 26 S C 1.273 175.913 174.600 0.067 0.000 0.849 26 S CA 0.752 58.986 58.200 0.056 0.000 1.042 26 S CB 1.018 64.251 63.200 0.054 0.000 1.316 26 S HN 2.454 nan 8.310 nan 0.000 0.386 27 G N 1.949 110.786 108.800 0.062 0.000 2.205 27 G HA2 -0.332 3.655 3.960 0.045 0.000 0.269 27 G HA3 -0.332 3.655 3.960 0.045 0.000 0.269 27 G C 0.058 175.016 174.900 0.096 0.000 0.977 27 G CA 1.420 46.563 45.100 0.071 0.000 0.652 27 G HN 1.439 nan 8.290 nan 0.000 0.539 28 R N -2.113 118.451 120.500 0.108 0.000 2.795 28 R HA 0.865 5.232 4.340 0.045 0.000 0.268 28 R C -0.712 175.662 176.300 0.122 0.000 1.041 28 R CA -1.287 54.897 56.100 0.140 0.000 0.927 28 R CB 0.844 31.258 30.300 0.190 0.000 1.235 28 R HN 0.169 nan 8.270 nan 0.000 0.463 29 R N 0.719 121.289 120.500 0.117 0.000 2.502 29 R HA 0.452 4.819 4.340 0.045 0.000 0.300 29 R C -0.866 175.437 176.300 0.004 0.000 0.984 29 R CA -0.691 55.445 56.100 0.060 0.000 0.882 29 R CB 1.387 31.713 30.300 0.044 0.000 1.180 29 R HN 0.643 nan 8.270 nan 0.000 0.444 30 L N 5.567 126.757 121.223 -0.056 0.000 2.477 30 L HA 0.201 4.568 4.340 0.045 0.000 0.272 30 L C 0.339 177.114 176.870 -0.159 0.000 1.157 30 L CA -0.008 54.703 54.840 -0.216 0.000 0.889 30 L CB 0.311 42.254 42.059 -0.193 0.000 1.158 30 L HN 0.417 nan 8.230 nan 0.000 0.473 31 V N 0.740 120.537 119.914 -0.195 0.000 3.105 31 V HA 0.576 4.723 4.120 0.045 0.000 0.311 31 V C -0.556 175.473 176.094 -0.109 0.000 1.287 31 V CA -1.342 60.904 62.300 -0.091 0.000 1.066 31 V CB 1.954 33.778 31.823 0.002 0.000 1.105 31 V HN 0.579 nan 8.190 nan 0.000 0.462 32 K N 0.259 120.636 120.400 -0.039 0.000 2.118 32 K HA 0.757 5.104 4.320 0.045 0.000 0.267 32 K C 0.022 176.595 176.600 -0.045 0.000 0.991 32 K CA 0.241 56.491 56.287 -0.062 0.000 0.916 32 K CB 1.523 33.996 32.500 -0.043 0.000 1.041 32 K HN 1.148 nan 8.250 nan 0.000 0.455 33 G N 0.730 109.408 108.800 -0.203 0.000 2.818 33 G HA2 0.306 4.293 3.960 0.045 0.000 0.286 33 G HA3 0.306 4.293 3.960 0.045 0.000 0.286 33 G C -2.076 172.468 174.900 -0.594 0.000 1.364 33 G CA -1.191 43.597 45.100 -0.521 0.000 0.938 33 G HN 0.339 nan 8.290 nan 0.000 0.490 34 P HA -0.088 nan 4.420 nan 0.000 0.217 34 P C 0.101 177.214 177.300 -0.311 0.000 1.148 34 P CA 0.960 63.731 63.100 -0.548 0.000 0.828 34 P CB 0.239 31.599 31.700 -0.567 0.000 0.783 35 D N 0.812 121.037 120.400 -0.292 0.000 2.365 35 D HA 0.071 4.738 4.640 0.045 0.000 0.237 35 D C -1.231 174.976 176.300 -0.156 0.000 1.190 35 D CA -2.271 51.625 54.000 -0.174 0.000 0.867 35 D CB 1.100 41.820 40.800 -0.132 0.000 1.050 35 D HN 0.098 nan 8.370 nan 0.000 0.491 36 P HA -0.106 nan 4.420 nan 0.000 0.226 36 P C 0.860 178.111 177.300 -0.081 0.000 1.153 36 P CA 0.604 63.645 63.100 -0.099 0.000 0.777 36 P CB 0.289 31.942 31.700 -0.078 0.000 0.794 37 S N -1.638 114.019 115.700 -0.072 0.000 2.535 37 S HA 0.122 4.619 4.470 0.045 0.000 0.214 37 S C 0.923 175.492 174.600 -0.051 0.000 0.980 37 S CA -0.196 57.972 58.200 -0.053 0.000 0.907 37 S CB -0.584 62.594 63.200 -0.038 0.000 0.790 37 S HN 0.234 nan 8.310 nan 0.000 0.510 38 S N 1.968 117.628 115.700 -0.067 0.000 2.568 38 S HA 0.712 5.209 4.470 0.045 0.000 0.302 38 S C -3.199 171.332 174.600 -0.114 0.000 1.082 38 S CA -1.672 56.495 58.200 -0.054 0.000 1.009 38 S CB 1.586 64.778 63.200 -0.014 0.000 1.069 38 S HN 0.153 nan 8.310 nan 0.000 0.500 39 P HA 0.425 nan 4.420 nan 0.000 0.275 39 P C -0.871 176.117 177.300 -0.520 0.000 1.227 39 P CA -0.237 62.642 63.100 -0.369 0.000 0.781 39 P CB 0.983 32.420 31.700 -0.438 0.000 0.906 40 A N 2.807 125.275 122.820 -0.587 0.000 2.337 40 A HA 0.785 5.132 4.320 0.045 0.000 0.331 40 A C -1.163 175.988 177.584 -0.721 0.000 1.137 40 A CA -0.567 51.236 52.037 -0.389 0.000 0.807 40 A CB 0.662 19.618 19.000 -0.072 0.000 1.250 40 A HN 0.412 nan 8.150 nan 0.000 0.468 41 F N 0.411 120.253 119.950 -0.180 0.000 2.539 41 F HA 0.504 5.058 4.527 0.045 0.000 0.328 41 F C 0.383 176.169 175.800 -0.024 0.000 1.148 41 F CA -0.385 57.473 58.000 -0.237 0.000 0.940 41 F CB 1.894 40.465 39.000 -0.715 0.000 1.194 41 F HN 0.643 nan 8.300 nan 0.000 0.438 42 R N 4.026 124.620 120.500 0.157 0.000 2.234 42 R HA 0.447 4.814 4.340 0.045 0.000 0.324 42 R C -0.524 175.881 176.300 0.175 0.000 1.054 42 R CA -0.582 55.612 56.100 0.157 0.000 0.912 42 R CB 0.438 30.794 30.300 0.093 0.000 1.030 42 R HN 0.515 nan 8.270 nan 0.000 0.455 43 I N 5.136 125.835 120.570 0.216 0.000 2.517 43 I HA -0.013 4.184 4.170 0.045 0.000 0.285 43 I C 1.045 177.238 176.117 0.126 0.000 1.106 43 I CA 0.629 62.051 61.300 0.202 0.000 1.402 43 I CB 0.970 39.132 38.000 0.271 0.000 1.399 43 I HN 0.823 nan 8.210 nan 0.000 0.535 44 E N 3.144 123.406 120.200 0.104 0.000 2.256 44 E HA 0.043 4.420 4.350 0.045 0.000 0.198 44 E C -0.187 176.448 176.600 0.058 0.000 0.908 44 E CA 0.400 56.841 56.400 0.069 0.000 0.915 44 E CB 0.784 30.520 29.700 0.061 0.000 0.890 44 E HN 0.534 nan 8.360 nan 0.000 0.484 45 D N -0.595 119.845 120.400 0.067 0.000 2.351 45 D HA 0.251 4.918 4.640 0.045 0.000 0.235 45 D C 0.138 176.476 176.300 0.063 0.000 1.331 45 D CA -0.062 53.971 54.000 0.054 0.000 0.959 45 D CB 1.059 41.882 40.800 0.038 0.000 1.432 45 D HN -0.008 nan 8.370 nan 0.000 0.544 46 A N 3.335 126.198 122.820 0.072 0.000 2.032 46 A HA -0.234 4.113 4.320 0.045 0.000 0.221 46 A C 1.780 179.390 177.584 0.043 0.000 1.165 46 A CA 1.257 53.337 52.037 0.071 0.000 0.645 46 A CB -0.250 18.797 19.000 0.078 0.000 0.807 46 A HN 0.528 nan 8.150 nan 0.000 0.453 47 N N 0.097 118.817 118.700 0.033 0.000 2.223 47 N HA -0.089 4.678 4.740 0.045 0.000 0.185 47 N C 1.339 176.862 175.510 0.022 0.000 1.016 47 N CA 1.220 54.283 53.050 0.021 0.000 0.863 47 N CB -0.426 38.069 38.487 0.013 0.000 0.983 47 N HN 0.570 nan 8.380 nan 0.000 0.429 48 L N 0.223 121.463 121.223 0.029 0.000 2.558 48 L HA 0.197 4.564 4.340 0.045 0.000 0.225 48 L C 0.371 177.262 176.870 0.035 0.000 1.128 48 L CA 0.021 54.879 54.840 0.030 0.000 0.868 48 L CB -0.050 42.029 42.059 0.033 0.000 1.006 48 L HN 0.001 nan 8.230 nan 0.000 0.454 49 I N 2.992 123.586 120.570 0.039 0.000 2.452 49 I HA 0.102 4.299 4.170 0.045 0.000 0.287 49 I C -1.675 174.453 176.117 0.017 0.000 1.079 49 I CA -1.809 59.514 61.300 0.040 0.000 1.387 49 I CB 0.588 38.621 38.000 0.055 0.000 1.404 49 I HN -0.142 nan 8.210 nan 0.000 0.522 50 P HA 0.077 nan 4.420 nan 0.000 0.266 50 P C -2.523 174.769 177.300 -0.013 0.000 1.195 50 P CA -0.903 62.202 63.100 0.008 0.000 0.768 50 P CB -0.209 31.503 31.700 0.019 0.000 0.838 51 P HA 0.067 nan 4.420 nan 0.000 0.276 51 P C -0.209 177.065 177.300 -0.045 0.000 1.244 51 P CA -0.246 62.819 63.100 -0.058 0.000 0.801 51 P CB 0.613 32.271 31.700 -0.069 0.000 1.006 52 V N 3.734 123.607 119.914 -0.069 0.000 2.599 52 V HA 0.036 4.183 4.120 0.045 0.000 0.300 52 V C -1.771 174.330 176.094 0.011 0.000 1.034 52 V CA -0.799 61.494 62.300 -0.011 0.000 1.115 52 V CB -0.479 31.343 31.823 -0.000 0.000 0.934 52 V HN 0.594 nan 8.190 nan 0.000 0.485 53 P HA 0.083 nan 4.420 nan 0.000 0.267 53 P C 0.357 177.721 177.300 0.105 0.000 1.200 53 P CA -0.133 63.004 63.100 0.062 0.000 0.772 53 P CB 0.504 32.243 31.700 0.066 0.000 0.855 54 D N 1.762 122.219 120.400 0.094 0.000 2.133 54 D HA -0.204 4.463 4.640 0.045 0.000 0.195 54 D C 1.336 177.716 176.300 0.134 0.000 0.997 54 D CA 1.724 55.806 54.000 0.138 0.000 0.840 54 D CB -0.556 40.297 40.800 0.087 0.000 0.947 54 D HN 0.558 nan 8.370 nan 0.000 0.452 55 D N 0.939 121.393 120.400 0.091 0.000 2.144 55 D HA -0.173 4.495 4.640 0.045 0.000 0.199 55 D C 1.570 177.926 176.300 0.094 0.000 0.984 55 D CA 1.201 55.244 54.000 0.072 0.000 0.834 55 D CB -0.481 40.351 40.800 0.053 0.000 0.955 55 D HN 0.170 nan 8.370 nan 0.000 0.465 56 K N -1.115 119.365 120.400 0.134 0.000 2.167 56 K HA 0.014 4.361 4.320 0.045 0.000 0.203 56 K C 1.864 178.595 176.600 0.219 0.000 1.052 56 K CA 0.502 56.900 56.287 0.185 0.000 0.956 56 K CB -0.260 32.353 32.500 0.189 0.000 0.735 56 K HN 0.065 nan 8.250 nan 0.000 0.451 57 F N 2.591 122.557 119.950 0.028 0.000 2.186 57 F HA -0.167 4.385 4.527 0.041 0.000 0.299 57 F C 2.372 178.134 175.800 -0.063 0.000 1.090 57 F CA 1.364 59.345 58.000 -0.033 0.000 1.307 57 F CB -0.254 38.725 39.000 -0.035 0.000 1.019 57 F HN -0.048 nan 8.300 nan 0.000 0.489 58 Q N 0.778 120.490 119.800 -0.146 0.000 2.124 58 Q HA -0.183 4.184 4.340 0.045 0.000 0.202 58 Q C 1.744 177.608 176.000 -0.227 0.000 0.977 58 Q CA 2.167 57.824 55.803 -0.245 0.000 0.850 58 Q CB -0.612 28.069 28.738 -0.096 0.000 0.901 58 Q HN 0.368 nan 8.270 nan 0.000 0.429 59 D N -0.054 120.291 120.400 -0.092 0.000 2.117 59 D HA -0.172 4.495 4.640 0.045 0.000 0.197 59 D C 1.856 178.008 176.300 -0.248 0.000 0.987 59 D CA 1.062 55.057 54.000 -0.007 0.000 0.829 59 D CB -0.283 40.686 40.800 0.280 0.000 0.961 59 D HN 0.342 nan 8.370 nan 0.000 0.460 60 L N 0.502 121.402 121.223 -0.539 0.000 2.027 60 L HA -0.162 4.205 4.340 0.045 0.000 0.206 60 L C 2.259 178.692 176.870 -0.728 0.000 1.074 60 L CA 0.952 55.174 54.840 -1.029 0.000 0.745 60 L CB -0.141 41.411 42.059 -0.845 0.000 0.898 60 L HN -0.119 nan 8.230 nan 0.000 0.433 61 V N 0.446 119.987 119.914 -0.621 0.000 2.287 61 V HA -0.331 3.816 4.120 0.045 0.000 0.248 61 V C 2.212 178.105 176.094 -0.335 0.000 1.053 61 V CA 2.176 64.231 62.300 -0.408 0.000 1.027 61 V CB -0.775 30.757 31.823 -0.485 0.000 0.646 61 V HN 0.528 nan 8.190 nan 0.000 0.447 62 D N 0.288 120.494 120.400 -0.324 0.000 2.144 62 D HA -0.130 4.537 4.640 0.045 0.000 0.199 62 D C 2.213 178.321 176.300 -0.321 0.000 0.984 62 D CA 1.657 55.507 54.000 -0.251 0.000 0.834 62 D CB -0.288 40.403 40.800 -0.181 0.000 0.955 62 D HN 0.472 nan 8.370 nan 0.000 0.465 63 A N 0.608 123.123 122.820 -0.508 0.000 1.898 63 A HA -0.110 4.237 4.320 0.045 0.000 0.216 63 A C 2.542 179.730 177.584 -0.661 0.000 1.181 63 A CA 1.079 52.645 52.037 -0.785 0.000 0.620 63 A CB -0.690 17.386 19.000 -1.541 0.000 0.819 63 A HN 0.140 nan 8.150 nan 0.000 0.442 64 V N 0.158 119.739 119.914 -0.554 0.000 2.343 64 V HA -0.245 3.902 4.120 0.045 0.000 0.247 64 V C 2.652 178.602 176.094 -0.240 0.000 1.051 64 V CA 2.045 64.148 62.300 -0.329 0.000 1.036 64 V CB -0.825 30.539 31.823 -0.765 0.000 0.654 64 V HN 0.482 nan 8.190 nan 0.000 0.451 65 R N -0.170 120.196 120.500 -0.223 0.000 2.083 65 R HA -0.153 4.214 4.340 0.045 0.000 0.237 65 R C 2.420 178.654 176.300 -0.111 0.000 1.137 65 R CA 2.067 58.087 56.100 -0.133 0.000 0.951 65 R CB -0.816 29.414 30.300 -0.118 0.000 0.851 65 R HN 0.513 nan 8.270 nan 0.000 0.434 66 T N 0.445 114.921 114.554 -0.131 0.000 2.737 66 T HA -0.160 4.217 4.350 0.045 0.000 0.265 66 T C 1.654 176.325 174.700 -0.048 0.000 1.038 66 T CA 1.371 63.417 62.100 -0.089 0.000 1.144 66 T CB -0.092 68.714 68.868 -0.104 0.000 0.866 66 T HN 0.395 nan 8.240 nan 0.000 0.434 67 E N 0.461 120.643 120.200 -0.031 0.000 2.481 67 E HA -0.047 4.330 4.350 0.045 0.000 0.195 67 E C -0.030 176.566 176.600 -0.006 0.000 1.047 67 E CA 0.201 56.627 56.400 0.044 0.000 0.867 67 E CB 0.098 29.918 29.700 0.200 0.000 0.858 67 E HN -0.025 nan 8.360 nan 0.000 0.513 68 K N -0.566 119.801 120.400 -0.056 0.000 3.129 68 K HA -0.182 4.165 4.320 0.045 0.000 0.273 68 K C -0.040 176.467 176.600 -0.155 0.000 1.123 68 K CA 0.993 57.225 56.287 -0.092 0.000 0.800 68 K CB -1.944 30.514 32.500 -0.070 0.000 1.238 68 K HN 0.490 nan 8.250 nan 0.000 0.492 69 G N -0.862 107.845 108.800 -0.155 0.000 2.344 69 G HA2 0.477 4.464 3.960 0.045 0.000 0.282 69 G HA3 0.477 4.464 3.960 0.045 0.000 0.282 69 G C -1.395 173.459 174.900 -0.076 0.000 1.281 69 G CA -0.288 44.628 45.100 -0.307 0.000 0.877 69 G HN 0.494 nan 8.290 nan 0.000 0.494 70 F N -2.602 117.265 119.950 -0.138 0.000 2.926 70 F HA 0.846 5.400 4.527 0.044 0.000 0.321 70 F C -2.128 173.638 175.800 -0.057 0.000 1.168 70 F CA -1.439 56.491 58.000 -0.117 0.000 0.890 70 F CB 1.384 40.350 39.000 -0.056 0.000 1.357 70 F HN 0.830 nan 8.300 nan 0.000 0.468 71 L N 2.642 124.039 121.223 0.290 0.000 2.372 71 L HA 0.740 5.107 4.340 0.045 0.000 0.274 71 L C -1.764 175.246 176.870 0.232 0.000 0.988 71 L CA -0.815 54.211 54.840 0.311 0.000 0.833 71 L CB 1.412 43.584 42.059 0.187 0.000 1.236 71 L HN 0.794 nan 8.230 nan 0.000 0.410 72 L N 5.777 127.153 121.223 0.255 0.000 2.305 72 L HA 0.674 5.041 4.340 0.045 0.000 0.284 72 L C -1.462 175.381 176.870 -0.046 0.000 1.013 72 L CA -0.162 54.627 54.840 -0.085 0.000 0.819 72 L CB 1.292 43.260 42.059 -0.152 0.000 1.227 72 L HN 0.492 nan 8.230 nan 0.000 0.417 73 L N 5.148 126.310 121.223 -0.103 0.000 2.331 73 L HA 0.974 5.341 4.340 0.045 0.000 0.275 73 L C -0.225 176.612 176.870 -0.054 0.000 1.022 73 L CA -0.327 54.491 54.840 -0.036 0.000 0.812 73 L CB 1.655 43.706 42.059 -0.014 0.000 1.257 73 L HN 0.816 nan 8.230 nan 0.000 0.435 74 A N 1.047 123.867 122.820 0.000 0.000 2.582 74 A HA 0.748 5.095 4.320 0.045 0.000 0.297 74 A C -1.203 176.433 177.584 0.087 0.000 1.059 74 A CA -0.515 51.533 52.037 0.019 0.000 0.705 74 A CB 1.240 20.217 19.000 -0.038 0.000 1.279 74 A HN 0.462 nan 8.150 nan 0.000 0.404 75 S N 0.887 116.678 115.700 0.151 0.000 2.472 75 S HA 0.834 5.331 4.470 0.045 0.000 0.303 75 S C -0.507 174.352 174.600 0.431 0.000 1.099 75 S CA -0.536 57.831 58.200 0.279 0.000 1.077 75 S CB 0.983 64.303 63.200 0.201 0.000 1.031 75 S HN 1.251 nan 8.310 nan 0.000 0.487 76 L N 0.662 122.149 121.223 0.441 0.000 2.466 76 L HA 0.752 5.119 4.340 0.045 0.000 0.258 76 L C -0.831 175.999 176.870 -0.065 0.000 0.973 76 L CA -1.038 53.936 54.840 0.224 0.000 0.826 76 L CB 2.092 44.239 42.059 0.146 0.000 1.372 76 L HN 0.591 nan 8.230 nan 0.000 0.409 77 R N 2.285 122.533 120.500 -0.420 0.000 2.487 77 R HA 0.360 4.727 4.340 0.045 0.000 0.288 77 R C -1.142 175.026 176.300 -0.221 0.000 1.394 77 R CA -0.312 55.410 56.100 -0.630 0.000 1.155 77 R CB 1.339 30.766 30.300 -1.454 0.000 1.156 77 R HN 0.902 nan 8.270 nan 0.000 0.553 78 Q N 3.498 123.240 119.800 -0.097 0.000 2.222 78 Q HA 0.251 4.618 4.340 0.045 0.000 0.252 78 Q C -0.481 175.384 176.000 -0.226 0.000 0.926 78 Q CA -0.656 55.016 55.803 -0.220 0.000 0.899 78 Q CB 1.744 30.387 28.738 -0.158 0.000 1.250 78 Q HN 0.565 nan 8.270 nan 0.000 0.441 79 M N 3.469 122.899 119.600 -0.285 0.000 2.238 79 M HA 0.097 4.604 4.480 0.045 0.000 0.350 79 M C -0.523 175.687 176.300 -0.150 0.000 1.321 79 M CA -0.141 55.043 55.300 -0.193 0.000 1.097 79 M CB 0.418 32.902 32.600 -0.194 0.000 1.713 79 M HN 0.489 nan 8.290 nan 0.000 0.455 80 K N 4.809 125.147 120.400 -0.104 0.000 2.485 80 K HA 0.043 4.391 4.320 0.045 0.000 0.277 80 K C -0.341 176.216 176.600 -0.072 0.000 0.990 80 K CA 0.054 56.296 56.287 -0.075 0.000 0.994 80 K CB 0.109 32.576 32.500 -0.055 0.000 0.906 80 K HN 0.731 nan 8.250 nan 0.000 0.488 81 K N -0.776 119.590 120.400 -0.057 0.000 3.069 81 K HA -0.211 4.136 4.320 0.045 0.000 0.267 81 K C -0.718 175.846 176.600 -0.060 0.000 1.082 81 K CA 1.328 57.586 56.287 -0.049 0.000 0.782 81 K CB -2.292 30.184 32.500 -0.040 0.000 1.230 81 K HN 1.006 nan 8.250 nan 0.000 0.488 82 T N -2.381 112.124 114.554 -0.081 0.000 2.908 82 T HA 0.599 4.976 4.350 0.045 0.000 0.290 82 T C -0.284 174.366 174.700 -0.083 0.000 1.034 82 T CA -1.222 60.821 62.100 -0.095 0.000 1.010 82 T CB 2.038 70.816 68.868 -0.150 0.000 1.068 82 T HN 0.172 nan 8.240 nan 0.000 0.481 83 R N 0.595 121.056 120.500 -0.065 0.000 2.229 83 R HA 0.614 4.981 4.340 0.045 0.000 0.332 83 R C 0.052 176.332 176.300 -0.034 0.000 0.989 83 R CA -0.684 55.395 56.100 -0.034 0.000 0.842 83 R CB 1.478 31.766 30.300 -0.019 0.000 1.119 83 R HN 0.909 nan 8.270 nan 0.000 0.456 84 G N 1.772 110.579 108.800 0.011 0.000 2.644 84 G HA2 0.196 4.183 3.960 0.045 0.000 0.300 84 G HA3 0.196 4.183 3.960 0.045 0.000 0.300 84 G C -0.424 174.628 174.900 0.253 0.000 1.395 84 G CA -0.380 44.785 45.100 0.108 0.000 0.964 84 G HN 0.367 nan 8.290 nan 0.000 0.511 85 T N 3.544 118.203 114.554 0.174 0.000 2.853 85 T HA 0.090 4.467 4.350 0.045 0.000 0.298 85 T C 1.731 176.487 174.700 0.093 0.000 0.978 85 T CA -0.057 62.099 62.100 0.092 0.000 1.152 85 T CB 1.025 69.912 68.868 0.032 0.000 0.914 85 T HN 0.330 nan 8.240 nan 0.000 0.539 86 L N 3.149 124.366 121.223 -0.010 0.000 2.102 86 L HA 0.349 4.716 4.340 0.045 0.000 0.202 86 L C 0.809 177.585 176.870 -0.156 0.000 1.076 86 L CA 0.737 55.492 54.840 -0.143 0.000 0.761 86 L CB -0.268 41.709 42.059 -0.136 0.000 0.921 86 L HN 0.550 nan 8.230 nan 0.000 0.444 87 L N -3.592 117.563 121.223 -0.114 0.000 2.622 87 L HA 0.912 5.279 4.340 0.045 0.000 0.258 87 L C -1.651 175.165 176.870 -0.091 0.000 0.996 87 L CA -0.931 53.850 54.840 -0.098 0.000 0.858 87 L CB 2.082 44.099 42.059 -0.069 0.000 1.449 87 L HN -0.178 nan 8.230 nan 0.000 0.411 88 A N 1.743 124.521 122.820 -0.070 0.000 2.594 88 A HA 0.784 5.131 4.320 0.045 0.000 0.295 88 A C -1.889 175.659 177.584 -0.061 0.000 1.071 88 A CA -0.460 51.530 52.037 -0.078 0.000 0.685 88 A CB 1.962 20.910 19.000 -0.086 0.000 1.285 88 A HN 0.548 nan 8.150 nan 0.000 0.405 89 L N 2.366 123.575 121.223 -0.025 0.000 2.287 89 L HA 0.363 4.730 4.340 0.045 0.000 0.280 89 L C 0.510 177.330 176.870 -0.085 0.000 1.055 89 L CA 0.112 54.902 54.840 -0.083 0.000 0.863 89 L CB 0.607 42.663 42.059 -0.005 0.000 1.245 89 L HN 0.819 nan 8.230 nan 0.000 0.432 90 E N 3.712 123.839 120.200 -0.121 0.000 2.266 90 E HA 0.454 4.831 4.350 0.045 0.000 0.277 90 E C -0.549 175.981 176.600 -0.116 0.000 1.018 90 E CA -0.889 55.456 56.400 -0.092 0.000 0.840 90 E CB 1.103 30.761 29.700 -0.070 0.000 1.082 90 E HN 0.306 nan 8.360 nan 0.000 0.395 91 R N 2.517 122.956 120.500 -0.100 0.000 2.537 91 R HA 0.043 4.410 4.340 0.045 0.000 0.280 91 R C 0.769 176.935 176.300 -0.223 0.000 1.058 91 R CA -0.079 55.949 56.100 -0.121 0.000 1.057 91 R CB 0.561 30.810 30.300 -0.086 0.000 0.973 91 R HN 0.646 nan 8.270 nan 0.000 0.438 92 K N 1.400 121.667 120.400 -0.222 0.000 2.209 92 K HA -0.153 4.194 4.320 0.045 0.000 0.204 92 K C 0.950 177.258 176.600 -0.488 0.000 1.048 92 K CA 1.651 57.744 56.287 -0.323 0.000 0.940 92 K CB 0.043 32.440 32.500 -0.172 0.000 0.729 92 K HN 0.616 nan 8.250 nan 0.000 0.451 93 D N -0.634 119.593 120.400 -0.288 0.000 2.336 93 D HA -0.121 4.546 4.640 0.045 0.000 0.229 93 D C -0.119 176.124 176.300 -0.095 0.000 1.061 93 D CA 0.255 54.154 54.000 -0.169 0.000 0.875 93 D CB -0.367 40.396 40.800 -0.061 0.000 0.904 93 D HN 0.202 nan 8.370 nan 0.000 0.525 94 H N -0.703 118.356 119.070 -0.018 0.000 2.921 94 H HA -0.170 4.413 4.556 0.045 0.000 0.281 94 H C 0.945 176.263 175.328 -0.017 0.000 1.165 94 H CA 1.047 57.084 56.048 -0.019 0.000 1.151 94 H CB -2.234 27.518 29.762 -0.016 0.000 1.311 94 H HN 0.472 nan 8.280 nan 0.000 0.361 95 S N -1.001 114.721 115.700 0.036 0.000 2.548 95 S HA 0.434 4.931 4.470 0.045 0.000 0.215 95 S C 1.341 175.947 174.600 0.010 0.000 0.976 95 S CA 0.637 58.851 58.200 0.024 0.000 0.908 95 S CB 1.602 64.806 63.200 0.006 0.000 0.781 95 S HN 0.986 nan 8.310 nan 0.000 0.519 96 G N -0.033 108.769 108.800 0.004 0.000 2.352 96 G HA2 0.328 4.315 3.960 0.045 0.000 0.283 96 G HA3 0.328 4.315 3.960 0.045 0.000 0.283 96 G C -2.263 172.628 174.900 -0.016 0.000 1.308 96 G CA -1.031 44.067 45.100 -0.003 0.000 0.892 96 G HN 0.269 nan 8.290 nan 0.000 0.504 97 Q N -0.850 118.941 119.800 -0.015 0.000 2.345 97 Q HA 0.547 4.914 4.340 0.045 0.000 0.268 97 Q C 1.020 177.023 176.000 0.004 0.000 1.054 97 Q CA -0.561 55.231 55.803 -0.017 0.000 0.835 97 Q CB 2.668 31.390 28.738 -0.026 0.000 1.339 97 Q HN 1.053 nan 8.270 nan 0.000 0.447 98 V N -1.060 118.865 119.914 0.019 0.000 3.471 98 V HA 0.389 4.536 4.120 0.045 0.000 0.258 98 V C -0.044 176.149 176.094 0.166 0.000 1.192 98 V CA 0.611 62.941 62.300 0.050 0.000 1.116 98 V CB 0.097 31.923 31.823 0.005 0.000 0.792 98 V HN 0.599 nan 8.190 nan 0.000 0.459 99 F N 0.868 120.795 119.950 -0.038 0.000 2.688 99 F HA 0.712 5.248 4.527 0.014 0.000 0.308 99 F C -0.879 174.937 175.800 0.028 0.000 1.117 99 F CA -0.070 57.936 58.000 0.010 0.000 0.976 99 F CB 1.690 40.684 39.000 -0.011 0.000 1.291 99 F HN 0.203 nan 8.300 nan 0.000 0.439 100 S N 3.309 118.467 115.700 -0.903 0.000 2.552 100 S HA 0.811 5.308 4.470 0.045 0.000 0.272 100 S C -2.397 171.788 174.600 -0.691 0.000 1.150 100 S CA -0.795 57.005 58.200 -0.667 0.000 0.849 100 S CB 1.548 64.587 63.200 -0.267 0.000 1.113 100 S HN 0.726 nan 8.310 nan 0.000 0.458 101 V N 2.120 121.788 119.914 -0.409 0.000 2.407 101 V HA 0.651 4.798 4.120 0.045 0.000 0.291 101 V C -0.808 175.230 176.094 -0.094 0.000 1.018 101 V CA -0.532 61.647 62.300 -0.201 0.000 0.842 101 V CB 1.356 33.119 31.823 -0.099 0.000 0.996 101 V HN 0.845 nan 8.190 nan 0.000 0.426 102 V N 3.502 123.388 119.914 -0.046 0.000 2.487 102 V HA 0.414 4.561 4.120 0.045 0.000 0.298 102 V C 0.298 176.415 176.094 0.039 0.000 1.028 102 V CA -0.432 61.871 62.300 0.005 0.000 0.860 102 V CB 2.190 34.010 31.823 -0.005 0.000 0.991 102 V HN 0.834 nan 8.190 nan 0.000 0.427 103 S N 4.455 120.207 115.700 0.086 0.000 2.411 103 S HA 0.181 4.678 4.470 0.045 0.000 0.304 103 S C 0.159 174.795 174.600 0.059 0.000 1.098 103 S CA -0.458 57.799 58.200 0.094 0.000 1.068 103 S CB -0.367 62.938 63.200 0.175 0.000 1.032 103 S HN 0.722 nan 8.310 nan 0.000 0.511 104 N N 4.200 122.921 118.700 0.034 0.000 2.482 104 N HA 0.240 5.007 4.740 0.045 0.000 0.242 104 N C 1.130 176.643 175.510 0.005 0.000 1.100 104 N CA -0.075 52.983 53.050 0.013 0.000 0.946 104 N CB 0.781 39.274 38.487 0.010 0.000 1.227 104 N HN 0.764 nan 8.380 nan 0.000 0.508 105 G N 2.418 111.213 108.800 -0.009 0.000 2.598 105 G HA2 -0.154 3.833 3.960 0.045 0.000 0.215 105 G HA3 -0.154 3.833 3.960 0.045 0.000 0.215 105 G C 1.316 176.206 174.900 -0.018 0.000 1.131 105 G CA 0.458 45.547 45.100 -0.018 0.000 0.785 105 G HN 0.492 nan 8.290 nan 0.000 0.539 106 K N 0.152 120.542 120.400 -0.016 0.000 2.186 106 K HA 0.211 4.558 4.320 0.045 0.000 0.202 106 K C 2.519 179.114 176.600 -0.008 0.000 1.052 106 K CA 0.847 57.126 56.287 -0.014 0.000 0.965 106 K CB 0.141 32.632 32.500 -0.016 0.000 0.746 106 K HN 0.241 nan 8.250 nan 0.000 0.457 107 A N 0.427 123.245 122.820 -0.003 0.000 2.252 107 A HA 0.264 4.611 4.320 0.045 0.000 0.213 107 A C 1.126 178.712 177.584 0.003 0.000 1.188 107 A CA 0.591 52.629 52.037 0.001 0.000 0.863 107 A CB 0.139 19.141 19.000 0.003 0.000 0.893 107 A HN 0.322 nan 8.150 nan 0.000 0.495 108 G N 0.408 109.211 108.800 0.004 0.000 2.289 108 G HA2 -0.086 3.901 3.960 0.045 0.000 0.280 108 G HA3 -0.086 3.901 3.960 0.045 0.000 0.280 108 G C 0.221 175.129 174.900 0.013 0.000 1.089 108 G CA 0.941 46.046 45.100 0.008 0.000 0.939 108 G HN 1.647 nan 8.290 nan 0.000 0.499 109 T N -3.313 111.251 114.554 0.016 0.000 2.812 109 T HA 0.743 5.120 4.350 0.045 0.000 0.294 109 T C -0.760 173.956 174.700 0.028 0.000 1.159 109 T CA -0.901 61.211 62.100 0.020 0.000 1.008 109 T CB 2.484 71.362 68.868 0.017 0.000 1.289 109 T HN 1.245 nan 8.240 nan 0.000 0.514 110 L N 1.760 123.001 121.223 0.031 0.000 2.316 110 L HA 0.568 4.935 4.340 0.045 0.000 0.280 110 L C -1.427 175.463 176.870 0.034 0.000 1.006 110 L CA -0.295 54.568 54.840 0.038 0.000 0.836 110 L CB 0.905 42.993 42.059 0.049 0.000 1.221 110 L HN 0.633 nan 8.230 nan 0.000 0.418 111 D N 5.793 126.207 120.400 0.023 0.000 2.225 111 D HA 0.452 5.119 4.640 0.045 0.000 0.248 111 D C -0.591 175.711 176.300 0.004 0.000 1.096 111 D CA 0.246 54.256 54.000 0.017 0.000 0.863 111 D CB 1.858 42.662 40.800 0.007 0.000 1.156 111 D HN 0.422 nan 8.370 nan 0.000 0.450 112 L N 1.548 122.789 121.223 0.030 0.000 2.319 112 L HA 0.378 4.745 4.340 0.045 0.000 0.281 112 L C -0.149 176.757 176.870 0.060 0.000 1.005 112 L CA -0.591 54.273 54.840 0.040 0.000 0.828 112 L CB 1.520 43.672 42.059 0.155 0.000 1.227 112 L HN 0.110 nan 8.230 nan 0.000 0.415 113 S N 4.150 119.842 115.700 -0.014 0.000 2.472 113 S HA 0.810 5.307 4.470 0.045 0.000 0.303 113 S C -0.664 174.044 174.600 0.179 0.000 1.099 113 S CA -0.553 57.681 58.200 0.057 0.000 1.077 113 S CB 1.878 65.073 63.200 -0.008 0.000 1.031 113 S HN 0.270 nan 8.310 nan 0.000 0.487 114 L N 2.438 123.814 121.223 0.255 0.000 2.409 114 L HA 0.486 4.853 4.340 0.045 0.000 0.272 114 L C -0.187 176.813 176.870 0.216 0.000 0.980 114 L CA -0.205 54.832 54.840 0.328 0.000 0.826 114 L CB 2.076 44.346 42.059 0.351 0.000 1.268 114 L HN 0.544 nan 8.230 nan 0.000 0.407 115 T N 2.555 117.198 114.554 0.148 0.000 2.821 115 T HA 0.487 4.864 4.350 0.045 0.000 0.307 115 T C -0.301 174.441 174.700 0.070 0.000 1.034 115 T CA -0.334 61.805 62.100 0.065 0.000 0.953 115 T CB 1.002 69.883 68.868 0.022 0.000 0.968 115 T HN 0.188 nan 8.240 nan 0.000 0.462 116 V N 5.714 125.679 119.914 0.085 0.000 2.257 116 V HA 0.230 4.377 4.120 0.045 0.000 0.269 116 V C 0.363 176.482 176.094 0.043 0.000 1.040 116 V CA -0.752 61.598 62.300 0.084 0.000 0.813 116 V CB 0.247 32.159 31.823 0.149 0.000 1.065 116 V HN 0.925 nan 8.190 nan 0.000 0.457 117 Q N 3.227 123.038 119.800 0.018 0.000 2.813 117 Q HA -0.284 4.083 4.340 0.045 0.000 0.110 117 Q C 1.359 177.353 176.000 -0.011 0.000 1.481 117 Q CA 1.132 56.936 55.803 0.002 0.000 0.501 117 Q CB -0.723 28.017 28.738 0.004 0.000 0.666 117 Q HN 1.378 nan 8.270 nan 0.000 0.319 118 G N 2.327 111.113 108.800 -0.023 0.000 2.234 118 G HA2 -0.330 3.657 3.960 0.045 0.000 0.260 118 G HA3 -0.330 3.657 3.960 0.045 0.000 0.260 118 G C -0.094 174.770 174.900 -0.061 0.000 0.987 118 G CA 0.662 45.743 45.100 -0.032 0.000 0.625 118 G HN 0.436 nan 8.290 nan 0.000 0.532 119 K N 0.636 120.981 120.400 -0.092 0.000 2.450 119 K HA 0.478 4.825 4.320 0.045 0.000 0.257 119 K C -0.334 176.088 176.600 -0.297 0.000 0.953 119 K CA -0.532 55.628 56.287 -0.212 0.000 0.844 119 K CB 1.948 34.295 32.500 -0.255 0.000 1.103 119 K HN 0.242 nan 8.250 nan 0.000 0.429 120 Q N 3.891 123.537 119.800 -0.258 0.000 2.360 120 Q HA 0.150 4.517 4.340 0.045 0.000 0.254 120 Q C -1.211 174.662 176.000 -0.213 0.000 0.975 120 Q CA -0.547 55.155 55.803 -0.169 0.000 0.912 120 Q CB 0.501 29.195 28.738 -0.073 0.000 1.212 120 Q HN 0.611 nan 8.270 nan 0.000 0.452 121 H N 1.455 120.551 119.070 0.043 0.000 2.467 121 H HA 0.493 5.074 4.556 0.042 0.000 0.326 121 H C -0.850 174.507 175.328 0.049 0.000 1.094 121 H CA -0.690 55.384 56.048 0.043 0.000 1.253 121 H CB 1.699 31.492 29.762 0.051 0.000 1.439 121 H HN 0.294 nan 8.280 nan 0.000 0.479 122 V N 4.461 124.466 119.914 0.151 0.000 2.588 122 V HA 0.387 4.534 4.120 0.045 0.000 0.304 122 V C -0.626 175.518 176.094 0.083 0.000 1.042 122 V CA -0.767 61.591 62.300 0.097 0.000 0.877 122 V CB 1.913 33.768 31.823 0.053 0.000 0.996 122 V HN 0.492 nan 8.190 nan 0.000 0.425 123 V N 2.709 122.667 119.914 0.075 0.000 2.709 123 V HA 0.550 4.697 4.120 0.045 0.000 0.308 123 V C -0.106 176.016 176.094 0.045 0.000 1.062 123 V CA -0.441 61.892 62.300 0.056 0.000 0.901 123 V CB 2.385 34.241 31.823 0.056 0.000 1.003 123 V HN 0.861 nan 8.190 nan 0.000 0.425 124 S N 2.556 118.276 115.700 0.033 0.000 2.462 124 S HA 0.561 5.058 4.470 0.045 0.000 0.294 124 S C -0.282 174.332 174.600 0.023 0.000 1.144 124 S CA -0.507 57.709 58.200 0.027 0.000 1.088 124 S CB 1.705 64.917 63.200 0.020 0.000 1.009 124 S HN 0.480 nan 8.310 nan 0.000 0.484 125 V N 4.262 124.191 119.914 0.025 0.000 2.368 125 V HA 0.195 4.342 4.120 0.045 0.000 0.266 125 V C 0.631 176.732 176.094 0.012 0.000 1.045 125 V CA -0.375 61.936 62.300 0.017 0.000 0.899 125 V CB 0.430 32.266 31.823 0.022 0.000 1.006 125 V HN 0.817 nan 8.190 nan 0.000 0.470 126 E N 3.386 123.589 120.200 0.006 0.000 2.371 126 E HA 0.238 4.616 4.350 0.045 0.000 0.257 126 E C 0.135 176.736 176.600 0.002 0.000 1.134 126 E CA -0.332 56.071 56.400 0.005 0.000 0.919 126 E CB 0.414 30.116 29.700 0.003 0.000 1.025 126 E HN 0.700 nan 8.360 nan 0.000 0.438 127 E N -1.012 119.191 120.200 0.004 0.000 2.252 127 E HA -0.229 4.148 4.350 0.045 0.000 0.218 127 E C -1.041 175.564 176.600 0.009 0.000 1.253 127 E CA 0.306 56.709 56.400 0.005 0.000 0.705 127 E CB -1.250 28.450 29.700 0.000 0.000 1.172 127 E HN 0.446 nan 8.360 nan 0.000 0.369 128 A N 1.450 124.278 122.820 0.014 0.000 3.216 128 A HA 0.407 4.754 4.320 0.045 0.000 0.321 128 A C -0.501 177.099 177.584 0.028 0.000 1.042 128 A CA -0.601 51.450 52.037 0.023 0.000 0.838 128 A CB 0.545 19.560 19.000 0.026 0.000 1.136 128 A HN 0.163 nan 8.150 nan 0.000 0.483 129 L N 2.034 123.272 121.223 0.025 0.000 2.334 129 L HA 0.404 4.771 4.340 0.045 0.000 0.286 129 L C 0.039 176.928 176.870 0.033 0.000 1.108 129 L CA -0.170 54.684 54.840 0.023 0.000 0.875 129 L CB 0.255 42.323 42.059 0.015 0.000 1.246 129 L HN 0.442 nan 8.230 nan 0.000 0.439 130 L N 4.571 125.819 121.223 0.042 0.000 2.554 130 L HA 0.356 4.723 4.340 0.045 0.000 0.225 130 L C 1.364 178.261 176.870 0.045 0.000 1.104 130 L CA 0.478 55.354 54.840 0.060 0.000 0.866 130 L CB -0.785 41.327 42.059 0.087 0.000 1.047 130 L HN 0.732 nan 8.230 nan 0.000 0.468 131 A N 0.454 123.284 122.820 0.017 0.000 3.004 131 A HA 0.515 4.862 4.320 0.045 0.000 0.286 131 A C 0.253 177.819 177.584 -0.031 0.000 1.632 131 A CA -0.035 51.990 52.037 -0.021 0.000 1.339 131 A CB -1.089 17.887 19.000 -0.040 0.000 1.136 131 A HN 0.289 nan 8.150 nan 0.000 0.577 132 T N -2.083 112.453 114.554 -0.030 0.000 2.921 132 T HA 0.503 4.880 4.350 0.045 0.000 0.297 132 T C 0.938 175.602 174.700 -0.059 0.000 1.013 132 T CA 0.110 62.191 62.100 -0.032 0.000 0.990 132 T CB 1.474 70.338 68.868 -0.006 0.000 1.023 132 T HN 0.699 nan 8.240 nan 0.000 0.447 133 G N 1.904 110.663 108.800 -0.068 0.000 2.726 133 G HA2 0.033 4.020 3.960 0.045 0.000 0.207 133 G HA3 0.033 4.020 3.960 0.045 0.000 0.207 133 G C 0.390 175.221 174.900 -0.115 0.000 1.157 133 G CA 0.414 45.455 45.100 -0.098 0.000 0.787 133 G HN 0.675 nan 8.290 nan 0.000 0.539 134 Q N -1.492 118.259 119.800 -0.082 0.000 2.297 134 Q HA 0.310 4.677 4.340 0.045 0.000 0.269 134 Q C -0.813 175.159 176.000 -0.046 0.000 1.051 134 Q CA -1.083 54.693 55.803 -0.045 0.000 0.869 134 Q CB 1.190 29.951 28.738 0.039 0.000 1.346 134 Q HN 0.394 nan 8.270 nan 0.000 0.457 135 W N 1.811 123.141 121.300 0.048 0.000 2.308 135 W HA 0.151 4.837 4.660 0.043 0.000 0.324 135 W C 0.544 177.095 176.519 0.053 0.000 1.387 135 W CA 0.338 57.716 57.345 0.056 0.000 1.250 135 W CB 0.582 30.069 29.460 0.044 0.000 1.257 135 W HN 0.059 nan 8.180 nan 0.000 0.554 136 K N 2.590 123.198 120.400 0.348 0.000 2.426 136 K HA 0.498 4.845 4.320 0.045 0.000 0.251 136 K C -0.896 175.844 176.600 0.234 0.000 0.941 136 K CA -1.096 55.328 56.287 0.228 0.000 0.808 136 K CB 2.278 34.868 32.500 0.150 0.000 1.265 136 K HN 0.230 nan 8.250 nan 0.000 0.432 137 S N 2.725 118.523 115.700 0.164 0.000 2.473 137 S HA 0.649 5.146 4.470 0.045 0.000 0.307 137 S C -0.521 174.147 174.600 0.113 0.000 1.094 137 S CA -0.865 57.414 58.200 0.132 0.000 1.070 137 S CB 0.374 63.629 63.200 0.093 0.000 1.019 137 S HN 0.585 nan 8.310 nan 0.000 0.480 138 I N 1.861 122.493 120.570 0.103 0.000 2.740 138 I HA 0.759 4.956 4.170 0.045 0.000 0.303 138 I C -1.025 175.154 176.117 0.105 0.000 1.044 138 I CA -0.462 60.903 61.300 0.108 0.000 1.064 138 I CB 2.556 40.615 38.000 0.099 0.000 1.249 138 I HN 0.435 nan 8.210 nan 0.000 0.433 139 T N 6.884 121.530 114.554 0.154 0.000 2.930 139 T HA 0.441 4.818 4.350 0.045 0.000 0.313 139 T C -0.828 174.023 174.700 0.252 0.000 1.019 139 T CA -0.210 61.988 62.100 0.164 0.000 1.004 139 T CB 0.915 69.853 68.868 0.116 0.000 0.987 139 T HN 0.518 nan 8.240 nan 0.000 0.456 140 L N 4.603 125.957 121.223 0.217 0.000 2.265 140 L HA 0.697 5.064 4.340 0.045 0.000 0.289 140 L C -1.289 175.761 176.870 0.301 0.000 1.033 140 L CA -0.756 54.232 54.840 0.247 0.000 0.814 140 L CB 0.422 42.616 42.059 0.225 0.000 1.203 140 L HN 0.553 nan 8.230 nan 0.000 0.423 141 F N 6.156 126.162 119.950 0.095 0.000 2.361 141 F HA 0.623 5.181 4.527 0.053 0.000 0.364 141 F C -0.915 174.813 175.800 -0.120 0.000 1.117 141 F CA -0.706 57.297 58.000 0.005 0.000 1.071 141 F CB 1.227 40.274 39.000 0.079 0.000 1.188 141 F HN 0.172 nan 8.300 nan 0.000 0.464 142 V N 6.478 125.888 119.914 -0.840 0.000 2.448 142 V HA 0.464 4.611 4.120 0.045 0.000 0.295 142 V C -0.774 174.706 176.094 -1.023 0.000 1.025 142 V CA -0.590 61.176 62.300 -0.891 0.000 0.859 142 V CB 1.584 32.761 31.823 -1.078 0.000 0.988 142 V HN 0.746 nan 8.190 nan 0.000 0.431 143 Q N 3.793 123.152 119.800 -0.735 0.000 2.263 143 Q HA 0.414 4.781 4.340 0.045 0.000 0.266 143 Q C -0.161 175.661 176.000 -0.296 0.000 1.002 143 Q CA -0.349 55.133 55.803 -0.535 0.000 0.790 143 Q CB 1.507 29.921 28.738 -0.541 0.000 1.272 143 Q HN 0.832 nan 8.270 nan 0.000 0.435 144 E N 1.470 121.538 120.200 -0.220 0.000 3.213 144 E HA -0.262 4.115 4.350 0.045 0.000 0.374 144 E C -0.229 176.292 176.600 -0.131 0.000 1.500 144 E CA 2.021 58.338 56.400 -0.138 0.000 1.497 144 E CB -0.871 28.770 29.700 -0.097 0.000 1.692 144 E HN 1.006 nan 8.360 nan 0.000 0.494 145 D N 1.903 122.244 120.400 -0.099 0.000 2.427 145 D HA 0.139 4.806 4.640 0.045 0.000 0.224 145 D C 0.184 176.438 176.300 -0.078 0.000 1.157 145 D CA 0.103 54.056 54.000 -0.078 0.000 0.828 145 D CB -0.073 40.691 40.800 -0.060 0.000 0.974 145 D HN 0.113 nan 8.370 nan 0.000 0.498 146 R N 0.164 120.597 120.500 -0.112 0.000 2.589 146 R HA 0.775 5.142 4.340 0.045 0.000 0.293 146 R C -0.830 175.391 176.300 -0.132 0.000 0.963 146 R CA -0.875 55.167 56.100 -0.096 0.000 0.905 146 R CB 2.241 32.495 30.300 -0.077 0.000 1.144 146 R HN 0.081 nan 8.270 nan 0.000 0.459 147 A N 2.652 125.430 122.820 -0.069 0.000 2.359 147 A HA 0.382 4.729 4.320 0.045 0.000 0.303 147 A C -1.049 176.533 177.584 -0.002 0.000 1.066 147 A CA -0.702 51.304 52.037 -0.052 0.000 0.730 147 A CB 1.489 20.483 19.000 -0.008 0.000 1.211 147 A HN 0.670 nan 8.150 nan 0.000 0.439 148 Q N 1.168 120.998 119.800 0.050 0.000 2.325 148 Q HA 0.515 4.882 4.340 0.045 0.000 0.270 148 Q C -1.576 174.442 176.000 0.030 0.000 1.020 148 Q CA -0.737 55.086 55.803 0.034 0.000 0.785 148 Q CB 2.631 31.458 28.738 0.149 0.000 1.259 148 Q HN 0.659 nan 8.270 nan 0.000 0.452 149 L N 2.995 124.154 121.223 -0.105 0.000 2.322 149 L HA 0.491 4.858 4.340 0.045 0.000 0.281 149 L C -1.845 174.896 176.870 -0.215 0.000 1.014 149 L CA -0.338 54.474 54.840 -0.046 0.000 0.815 149 L CB 0.822 42.880 42.059 -0.002 0.000 1.247 149 L HN 0.464 nan 8.230 nan 0.000 0.421 150 Y N 5.484 125.819 120.300 0.058 0.000 2.331 150 Y HA 0.577 5.158 4.550 0.052 0.000 0.334 150 Y C -0.288 175.639 175.900 0.044 0.000 0.960 150 Y CA -0.564 57.561 58.100 0.042 0.000 1.130 150 Y CB 1.602 40.080 38.460 0.030 0.000 1.164 150 Y HN 0.389 nan 8.280 nan 0.000 0.458 151 I N 4.668 125.334 120.570 0.159 0.000 2.355 151 I HA 0.243 4.440 4.170 0.045 0.000 0.288 151 I C -0.508 175.679 176.117 0.116 0.000 0.999 151 I CA -0.307 61.065 61.300 0.120 0.000 1.163 151 I CB 1.008 39.057 38.000 0.081 0.000 1.316 151 I HN 0.760 nan 8.210 nan 0.000 0.454 152 D N 3.068 123.533 120.400 0.108 0.000 3.935 152 D HA -0.258 4.409 4.640 0.045 0.000 0.149 152 D C 0.430 176.778 176.300 0.079 0.000 0.932 152 D CA 1.054 55.105 54.000 0.086 0.000 1.083 152 D CB -0.581 40.265 40.800 0.077 0.000 0.549 152 D HN 0.554 nan 8.370 nan 0.000 0.577 153 c N 2.184 120.824 118.600 0.066 0.000 3.000 153 c HA 0.250 4.847 4.570 0.045 0.000 0.286 153 c C 1.174 175.309 174.090 0.076 0.000 1.343 153 c CA 0.397 56.758 56.329 0.052 0.000 1.742 153 c CB -1.325 41.203 42.510 0.029 0.000 2.200 153 c HN 0.350 nan 8.230 nan 0.000 0.621 154 E N -0.172 120.092 120.200 0.106 0.000 4.106 154 E HA 0.254 4.631 4.350 0.045 0.000 0.167 154 E C -0.563 176.120 176.600 0.137 0.000 1.009 154 E CA -0.757 55.708 56.400 0.108 0.000 1.003 154 E CB -0.227 29.514 29.700 0.068 0.000 1.840 154 E HN -0.052 nan 8.360 nan 0.000 0.386 155 K N 0.899 121.342 120.400 0.072 0.000 3.569 155 K HA -0.207 4.140 4.320 0.045 0.000 0.382 155 K C -0.895 175.673 176.600 -0.053 0.000 0.865 155 K CA 0.571 56.872 56.287 0.022 0.000 0.865 155 K CB -0.445 32.069 32.500 0.023 0.000 1.719 155 K HN 0.501 nan 8.250 nan 0.000 0.338 156 M N 4.718 124.243 119.600 -0.125 0.000 2.167 156 M HA 0.212 4.720 4.480 0.045 0.000 0.333 156 M C -1.131 175.052 176.300 -0.195 0.000 1.030 156 M CA -0.467 54.638 55.300 -0.324 0.000 0.963 156 M CB 1.126 33.490 32.600 -0.393 0.000 1.589 156 M HN 0.349 nan 8.290 nan 0.000 0.431 157 E N 3.952 124.039 120.200 -0.189 0.000 2.224 157 E HA 0.440 4.817 4.350 0.045 0.000 0.265 157 E C -1.343 175.200 176.600 -0.096 0.000 0.878 157 E CA -0.520 55.820 56.400 -0.101 0.000 0.759 157 E CB 1.814 31.480 29.700 -0.057 0.000 1.164 157 E HN 0.693 nan 8.360 nan 0.000 0.414 158 N N 0.733 119.394 118.700 -0.065 0.000 2.477 158 N HA 0.786 5.553 4.740 0.045 0.000 0.284 158 N C -0.747 174.751 175.510 -0.020 0.000 1.182 158 N CA -0.591 52.434 53.050 -0.042 0.000 0.949 158 N CB 1.984 40.452 38.487 -0.032 0.000 1.204 158 N HN 0.495 nan 8.380 nan 0.000 0.526 159 A N -0.039 122.774 122.820 -0.011 0.000 2.604 159 A HA 0.498 4.845 4.320 0.045 0.000 0.295 159 A C -1.526 176.055 177.584 -0.005 0.000 1.067 159 A CA -0.820 51.216 52.037 -0.002 0.000 0.683 159 A CB 1.340 20.347 19.000 0.010 0.000 1.281 159 A HN 0.692 nan 8.150 nan 0.000 0.407 160 E N 1.952 122.150 120.200 -0.004 0.000 2.222 160 E HA 0.675 5.052 4.350 0.045 0.000 0.267 160 E C -1.122 175.472 176.600 -0.009 0.000 0.884 160 E CA -0.778 55.614 56.400 -0.014 0.000 0.764 160 E CB 1.682 31.370 29.700 -0.019 0.000 1.169 160 E HN 0.536 nan 8.360 nan 0.000 0.413 161 L N 1.859 123.073 121.223 -0.015 0.000 2.418 161 L HA 0.159 4.526 4.340 0.045 0.000 0.265 161 L C 1.134 177.965 176.870 -0.066 0.000 1.143 161 L CA -0.439 54.394 54.840 -0.012 0.000 0.809 161 L CB 0.523 42.587 42.059 0.009 0.000 1.124 161 L HN 0.739 nan 8.230 nan 0.000 0.456 162 D N 0.186 120.507 120.400 -0.133 0.000 2.363 162 D HA 0.037 4.704 4.640 0.045 0.000 0.220 162 D C -0.370 175.767 176.300 -0.272 0.000 0.994 162 D CA 0.601 54.445 54.000 -0.259 0.000 0.890 162 D CB 0.774 41.263 40.800 -0.518 0.000 0.906 162 D HN 0.171 nan 8.370 nan 0.000 0.530 163 V N 0.825 120.634 119.914 -0.175 0.000 3.120 163 V HA 0.310 4.457 4.120 0.045 0.000 0.303 163 V C -2.555 173.512 176.094 -0.045 0.000 1.238 163 V CA -1.853 60.386 62.300 -0.101 0.000 1.008 163 V CB 2.718 34.496 31.823 -0.075 0.000 1.064 163 V HN -0.165 nan 8.190 nan 0.000 0.434 164 P HA 0.153 nan 4.420 nan 0.000 0.271 164 P C 0.790 178.080 177.300 -0.017 0.000 1.218 164 P CA 0.101 63.178 63.100 -0.038 0.000 0.780 164 P CB 1.059 32.737 31.700 -0.037 0.000 0.901 165 I N 2.504 123.048 120.570 -0.044 0.000 2.264 165 I HA -0.282 3.915 4.170 0.045 0.000 0.248 165 I C 2.265 178.431 176.117 0.080 0.000 1.111 165 I CA 1.709 63.002 61.300 -0.012 0.000 1.382 165 I CB -0.746 37.172 38.000 -0.136 0.000 1.060 165 I HN 0.376 nan 8.210 nan 0.000 0.418 166 Q N -0.540 119.270 119.800 0.017 0.000 2.364 166 Q HA -0.152 4.215 4.340 0.045 0.000 0.207 166 Q C 2.129 178.170 176.000 0.067 0.000 0.970 166 Q CA 1.624 57.456 55.803 0.049 0.000 0.888 166 Q CB -1.145 27.584 28.738 -0.015 0.000 0.951 166 Q HN 0.528 nan 8.270 nan 0.000 0.469 167 S N 0.053 115.780 115.700 0.046 0.000 2.447 167 S HA -0.034 4.463 4.470 0.045 0.000 0.233 167 S C 1.753 176.377 174.600 0.039 0.000 1.006 167 S CA 0.768 58.989 58.200 0.035 0.000 0.957 167 S CB 0.061 63.278 63.200 0.029 0.000 0.773 167 S HN 0.297 nan 8.310 nan 0.000 0.507 168 V N 0.189 120.136 119.914 0.055 0.000 2.436 168 V HA 0.232 4.380 4.120 0.045 0.000 0.240 168 V C 0.647 176.674 176.094 -0.111 0.000 1.040 168 V CA 0.683 62.967 62.300 -0.028 0.000 1.052 168 V CB -0.566 31.204 31.823 -0.087 0.000 0.707 168 V HN 0.466 nan 8.190 nan 0.000 0.469 169 F N 2.848 122.741 119.950 -0.095 0.000 2.662 169 F HA 0.181 4.728 4.527 0.033 0.000 0.365 169 F C 1.350 177.083 175.800 -0.111 0.000 1.222 169 F CA -0.249 57.678 58.000 -0.122 0.000 1.315 169 F CB -1.051 37.850 39.000 -0.165 0.000 1.711 169 F HN 0.155 nan 8.300 nan 0.000 0.651 170 T N -2.229 112.322 114.554 -0.005 0.000 2.813 170 T HA 0.194 4.571 4.350 0.045 0.000 0.297 170 T C 1.742 176.419 174.700 -0.037 0.000 1.036 170 T CA -0.768 61.323 62.100 -0.015 0.000 1.044 170 T CB 1.076 69.930 68.868 -0.023 0.000 0.993 170 T HN 0.445 nan 8.240 nan 0.000 0.535 171 R N 0.670 121.148 120.500 -0.037 0.000 2.133 171 R HA -0.130 4.237 4.340 0.045 0.000 0.245 171 R C 0.171 176.434 176.300 -0.061 0.000 1.137 171 R CA 2.021 58.091 56.100 -0.049 0.000 0.947 171 R CB -0.327 29.950 30.300 -0.037 0.000 0.865 171 R HN 0.726 nan 8.270 nan 0.000 0.437 172 D N 0.335 120.708 120.400 -0.046 0.000 3.068 172 D HA 0.041 4.708 4.640 0.045 0.000 0.327 172 D C 0.697 176.979 176.300 -0.030 0.000 1.361 172 D CA -0.108 53.868 54.000 -0.040 0.000 0.877 172 D CB 0.810 41.595 40.800 -0.026 0.000 1.088 172 D HN 0.049 nan 8.370 nan 0.000 0.489 173 L N 1.164 122.358 121.223 -0.049 0.000 2.156 173 L HA 0.068 4.435 4.340 0.045 0.000 0.208 173 L C 2.051 178.974 176.870 0.088 0.000 1.095 173 L CA 1.367 56.199 54.840 -0.014 0.000 0.770 173 L CB -0.237 41.777 42.059 -0.074 0.000 0.914 173 L HN 0.121 nan 8.230 nan 0.000 0.439 174 A N -1.734 121.128 122.820 0.070 0.000 2.125 174 A HA -0.152 4.195 4.320 0.045 0.000 0.219 174 A C 2.461 180.117 177.584 0.118 0.000 1.156 174 A CA 1.522 53.690 52.037 0.219 0.000 0.671 174 A CB -0.732 18.346 19.000 0.130 0.000 0.794 174 A HN 0.486 nan 8.150 nan 0.000 0.459 175 S N -0.811 114.919 115.700 0.050 0.000 2.470 175 S HA 0.062 4.559 4.470 0.045 0.000 0.225 175 S C 1.550 176.154 174.600 0.006 0.000 1.006 175 S CA 0.934 59.147 58.200 0.022 0.000 0.934 175 S CB -0.359 62.844 63.200 0.005 0.000 0.778 175 S HN 0.751 nan 8.310 nan 0.000 0.517 176 I N -2.417 118.158 120.570 0.008 0.000 4.288 176 I HA 0.612 4.809 4.170 0.045 0.000 0.331 176 I C 0.178 176.272 176.117 -0.037 0.000 1.322 176 I CA -0.468 60.820 61.300 -0.020 0.000 1.149 176 I CB 0.655 38.642 38.000 -0.021 0.000 1.112 176 I HN 0.187 nan 8.210 nan 0.000 0.403 177 A N 1.998 124.813 122.820 -0.008 0.000 2.566 177 A HA 0.903 5.250 4.320 0.045 0.000 0.292 177 A C -0.894 176.612 177.584 -0.129 0.000 1.112 177 A CA -0.856 51.144 52.037 -0.062 0.000 0.707 177 A CB 1.437 20.412 19.000 -0.041 0.000 1.302 177 A HN 0.421 nan 8.150 nan 0.000 0.409 178 R N 0.344 120.672 120.500 -0.287 0.000 2.651 178 R HA 0.707 5.074 4.340 0.045 0.000 0.278 178 R C -1.766 174.187 176.300 -0.579 0.000 1.010 178 R CA -0.798 55.016 56.100 -0.476 0.000 0.896 178 R CB 1.335 31.486 30.300 -0.248 0.000 1.211 178 R HN 0.582 nan 8.270 nan 0.000 0.456 179 L N 2.470 123.194 121.223 -0.831 0.000 2.313 179 L HA 0.390 4.757 4.340 0.045 0.000 0.282 179 L C -0.626 176.085 176.870 -0.266 0.000 1.092 179 L CA 0.100 54.621 54.840 -0.532 0.000 0.831 179 L CB 0.453 42.197 42.059 -0.525 0.000 1.159 179 L HN 0.573 nan 8.230 nan 0.000 0.442 180 R N 5.240 125.631 120.500 -0.180 0.000 2.637 180 R HA 0.509 4.876 4.340 0.045 0.000 0.291 180 R C -0.947 175.276 176.300 -0.128 0.000 0.963 180 R CA -0.834 55.189 56.100 -0.128 0.000 0.901 180 R CB 2.014 32.258 30.300 -0.092 0.000 1.160 180 R HN 0.748 nan 8.270 nan 0.000 0.457 181 I N 0.914 121.391 120.570 -0.154 0.000 2.412 181 I HA 0.281 4.478 4.170 0.045 0.000 0.296 181 I C 0.600 176.639 176.117 -0.131 0.000 0.987 181 I CA 0.463 61.626 61.300 -0.228 0.000 1.180 181 I CB 1.415 39.126 38.000 -0.483 0.000 1.340 181 I HN 0.905 nan 8.210 nan 0.000 0.455 182 A N 4.603 127.357 122.820 -0.110 0.000 2.861 182 A HA -0.284 4.063 4.320 0.045 0.000 0.261 182 A C 0.471 178.094 177.584 0.064 0.000 1.351 182 A CA 1.572 53.621 52.037 0.020 0.000 0.904 182 A CB -1.937 17.125 19.000 0.104 0.000 1.076 182 A HN 0.724 nan 8.150 nan 0.000 0.729 183 K N -0.244 120.162 120.400 0.011 0.000 2.292 183 K HA 0.549 4.896 4.320 0.045 0.000 0.257 183 K C 0.595 177.197 176.600 0.002 0.000 0.940 183 K CA 0.162 56.458 56.287 0.014 0.000 0.811 183 K CB 1.235 33.734 32.500 -0.001 0.000 1.120 183 K HN 0.556 nan 8.250 nan 0.000 0.428 184 G N 1.007 109.813 108.800 0.010 0.000 2.642 184 G HA2 0.422 4.409 3.960 0.045 0.000 0.291 184 G HA3 0.422 4.409 3.960 0.045 0.000 0.291 184 G C 0.368 175.266 174.900 -0.004 0.000 1.345 184 G CA -0.517 44.583 45.100 -0.001 0.000 1.043 184 G HN 0.686 nan 8.290 nan 0.000 0.528 185 G N -1.839 106.956 108.800 -0.008 0.000 2.784 185 G HA2 0.316 4.303 3.960 0.045 0.000 0.208 185 G HA3 0.316 4.303 3.960 0.045 0.000 0.208 185 G C 0.790 175.688 174.900 -0.004 0.000 1.120 185 G CA 0.824 45.921 45.100 -0.004 0.000 0.774 185 G HN 0.449 nan 8.290 nan 0.000 0.528 186 V N 0.678 120.588 119.914 -0.006 0.000 5.409 186 V HA 0.268 4.415 4.120 0.045 0.000 0.160 186 V C 0.676 176.767 176.094 -0.006 0.000 1.399 186 V CA -0.167 62.129 62.300 -0.007 0.000 1.277 186 V CB 0.016 31.834 31.823 -0.008 0.000 1.731 186 V HN 0.179 nan 8.190 nan 0.000 0.376 187 N N 0.606 119.302 118.700 -0.007 0.000 2.646 187 N HA 0.217 4.984 4.740 0.045 0.000 0.303 187 N C -1.001 174.503 175.510 -0.010 0.000 1.921 187 N CA 0.004 53.049 53.050 -0.008 0.000 0.872 187 N CB 0.705 39.185 38.487 -0.012 0.000 1.327 187 N HN 0.409 nan 8.380 nan 0.000 0.492 188 D N 0.294 120.692 120.400 -0.003 0.000 2.491 188 D HA 0.118 4.785 4.640 0.045 0.000 0.228 188 D C 0.006 176.319 176.300 0.023 0.000 1.183 188 D CA -0.097 53.904 54.000 0.001 0.000 0.827 188 D CB 0.054 40.855 40.800 0.003 0.000 0.989 188 D HN 0.134 nan 8.370 nan 0.000 0.494 189 N N 0.480 119.195 118.700 0.024 0.000 2.441 189 N HA 0.005 4.773 4.740 0.045 0.000 0.251 189 N C -0.267 175.293 175.510 0.082 0.000 1.242 189 N CA -0.106 52.980 53.050 0.060 0.000 0.898 189 N CB 0.319 38.834 38.487 0.047 0.000 1.100 189 N HN 0.064 nan 8.380 nan 0.000 0.443 190 F N 1.282 121.233 119.950 0.002 0.000 2.538 190 F HA 0.038 4.590 4.527 0.041 0.000 0.371 190 F C 0.450 176.256 175.800 0.011 0.000 1.087 190 F CA 0.077 58.082 58.000 0.007 0.000 1.250 190 F CB 0.372 39.386 39.000 0.024 0.000 1.110 190 F HN 0.306 nan 8.300 nan 0.000 0.570 191 Q N 5.166 124.607 119.800 -0.598 0.000 2.394 191 Q HA 0.592 4.959 4.340 0.045 0.000 0.259 191 Q C 0.109 175.778 176.000 -0.553 0.000 1.021 191 Q CA -0.325 55.249 55.803 -0.381 0.000 0.805 191 Q CB 1.489 30.058 28.738 -0.281 0.000 1.226 191 Q HN 1.022 nan 8.270 nan 0.000 0.476 192 G N 0.375 109.072 108.800 -0.173 0.000 2.334 192 G HA2 0.081 4.068 3.960 0.045 0.000 0.249 192 G HA3 0.081 4.068 3.960 0.045 0.000 0.249 192 G C -1.598 173.453 174.900 0.251 0.000 1.327 192 G CA -0.755 44.323 45.100 -0.037 0.000 0.979 192 G HN 0.337 nan 8.290 nan 0.000 0.471 193 V N 0.674 120.721 119.914 0.222 0.000 2.628 193 V HA 0.818 4.965 4.120 0.045 0.000 0.306 193 V C 0.110 176.358 176.094 0.256 0.000 1.045 193 V CA -0.636 61.789 62.300 0.209 0.000 0.905 193 V CB 1.471 33.349 31.823 0.091 0.000 0.997 193 V HN 0.726 nan 8.190 nan 0.000 0.436 194 L N 3.181 124.618 121.223 0.356 0.000 2.333 194 L HA 0.763 5.130 4.340 0.045 0.000 0.263 194 L C -0.621 176.569 176.870 0.534 0.000 1.014 194 L CA -0.427 54.638 54.840 0.375 0.000 0.820 194 L CB 2.252 44.489 42.059 0.297 0.000 1.352 194 L HN 0.710 nan 8.230 nan 0.000 0.421 195 Q N 1.451 121.538 119.800 0.478 0.000 2.438 195 Q HA 0.241 4.608 4.340 0.045 0.000 0.272 195 Q C -1.264 174.891 176.000 0.258 0.000 0.994 195 Q CA -0.658 55.353 55.803 0.347 0.000 0.887 195 Q CB 1.729 30.534 28.738 0.112 0.000 1.432 195 Q HN 0.671 nan 8.270 nan 0.000 0.392 196 N N 0.702 119.559 118.700 0.261 0.000 2.714 196 N HA -0.142 4.625 4.740 0.045 0.000 0.253 196 N C -1.190 174.389 175.510 0.114 0.000 1.024 196 N CA 0.923 54.074 53.050 0.167 0.000 0.726 196 N CB -1.250 37.286 38.487 0.081 0.000 0.908 196 N HN 0.312 nan 8.380 nan 0.000 0.542 197 V N 1.048 121.033 119.914 0.118 0.000 2.387 197 V HA 0.246 4.393 4.120 0.045 0.000 0.260 197 V C 0.887 176.940 176.094 -0.068 0.000 1.054 197 V CA 0.069 62.339 62.300 -0.050 0.000 0.967 197 V CB 0.287 32.000 31.823 -0.184 0.000 1.036 197 V HN 0.189 nan 8.190 nan 0.000 0.481 198 R N 3.902 124.341 120.500 -0.101 0.000 2.673 198 R HA 0.573 4.940 4.340 0.045 0.000 0.281 198 R C -1.481 174.736 176.300 -0.138 0.000 0.991 198 R CA -0.656 55.425 56.100 -0.031 0.000 0.896 198 R CB 2.270 32.606 30.300 0.060 0.000 1.201 198 R HN 0.458 nan 8.270 nan 0.000 0.457 199 F N 1.550 121.537 119.950 0.062 0.000 2.410 199 F HA 0.388 4.937 4.527 0.038 0.000 0.349 199 F C 0.093 175.853 175.800 -0.067 0.000 1.117 199 F CA -0.607 57.348 58.000 -0.076 0.000 1.104 199 F CB 1.631 40.596 39.000 -0.059 0.000 1.122 199 F HN 0.033 nan 8.300 nan 0.000 0.483 200 V N 4.807 124.644 119.914 -0.128 0.000 2.495 200 V HA 0.475 4.622 4.120 0.045 0.000 0.298 200 V C -0.537 175.343 176.094 -0.357 0.000 1.031 200 V CA -1.013 61.236 62.300 -0.084 0.000 0.871 200 V CB 1.578 33.404 31.823 0.006 0.000 0.988 200 V HN 0.476 nan 8.190 nan 0.000 0.432 201 F N 0.818 120.909 119.950 0.234 0.000 2.598 201 F HA 0.747 5.301 4.527 0.044 0.000 0.327 201 F C 1.226 177.104 175.800 0.130 0.000 1.057 201 F CA -0.039 58.076 58.000 0.191 0.000 0.957 201 F CB 1.789 40.904 39.000 0.190 0.000 1.278 201 F HN 0.715 nan 8.300 nan 0.000 0.484 202 G N 1.033 110.018 108.800 0.307 0.000 2.168 202 G HA2 -0.194 3.793 3.960 0.045 0.000 0.257 202 G HA3 -0.194 3.793 3.960 0.045 0.000 0.257 202 G C -0.205 174.762 174.900 0.111 0.000 0.997 202 G CA 0.521 45.729 45.100 0.179 0.000 0.708 202 G HN 0.780 nan 8.290 nan 0.000 0.520 203 T N -0.630 113.982 114.554 0.097 0.000 2.883 203 T HA 0.763 5.140 4.350 0.045 0.000 0.296 203 T C 0.061 174.738 174.700 -0.038 0.000 1.117 203 T CA 0.039 62.152 62.100 0.022 0.000 1.006 203 T CB 2.179 71.053 68.868 0.011 0.000 1.191 203 T HN 0.951 nan 8.240 nan 0.000 0.508 204 T N -1.076 113.399 114.554 -0.132 0.000 2.932 204 T HA 0.532 4.909 4.350 0.045 0.000 0.289 204 T C -2.032 172.466 174.700 -0.337 0.000 1.039 204 T CA -2.152 59.760 62.100 -0.313 0.000 1.024 204 T CB 1.751 70.449 68.868 -0.283 0.000 1.090 204 T HN 0.250 nan 8.240 nan 0.000 0.496 205 P HA -0.111 nan 4.420 nan 0.000 0.215 205 P C 0.908 177.947 177.300 -0.434 0.000 1.153 205 P CA 1.304 64.129 63.100 -0.457 0.000 0.853 205 P CB 0.209 31.569 31.700 -0.568 0.000 0.788 206 E N 0.383 120.357 120.200 -0.378 0.000 2.038 206 E HA -0.185 4.192 4.350 0.045 0.000 0.195 206 E C 2.097 178.581 176.600 -0.194 0.000 1.000 206 E CA 1.256 57.497 56.400 -0.265 0.000 0.803 206 E CB -1.179 28.413 29.700 -0.180 0.000 0.750 206 E HN 0.222 nan 8.360 nan 0.000 0.448 207 D N 0.003 120.301 120.400 -0.170 0.000 2.190 207 D HA -0.152 4.515 4.640 0.045 0.000 0.200 207 D C 1.727 177.962 176.300 -0.109 0.000 0.992 207 D CA 0.979 54.908 54.000 -0.117 0.000 0.854 207 D CB 0.026 40.766 40.800 -0.101 0.000 0.936 207 D HN 0.205 nan 8.370 nan 0.000 0.462 208 I N 0.012 120.499 120.570 -0.139 0.000 3.228 208 I HA -0.076 4.121 4.170 0.045 0.000 0.279 208 I C 2.176 178.222 176.117 -0.119 0.000 1.221 208 I CA 0.051 61.283 61.300 -0.113 0.000 1.458 208 I CB 0.266 38.204 38.000 -0.103 0.000 1.105 208 I HN -0.049 nan 8.210 nan 0.000 0.445 209 L N 0.298 121.420 121.223 -0.167 0.000 2.156 209 L HA -0.088 4.279 4.340 0.045 0.000 0.208 209 L C 2.579 179.393 176.870 -0.093 0.000 1.095 209 L CA 1.071 55.824 54.840 -0.146 0.000 0.770 209 L CB -0.408 41.525 42.059 -0.210 0.000 0.914 209 L HN 0.161 nan 8.230 nan 0.000 0.439 210 R N 0.702 121.147 120.500 -0.092 0.000 2.115 210 R HA -0.116 4.251 4.340 0.045 0.000 0.230 210 R C 1.512 177.782 176.300 -0.049 0.000 1.111 210 R CA 1.402 57.464 56.100 -0.063 0.000 0.976 210 R CB -0.400 29.862 30.300 -0.062 0.000 0.870 210 R HN 0.474 nan 8.270 nan 0.000 0.445 211 N N 0.685 119.354 118.700 -0.052 0.000 2.370 211 N HA -0.078 4.689 4.740 0.045 0.000 0.198 211 N C 0.712 176.201 175.510 -0.034 0.000 1.156 211 N CA 0.596 53.623 53.050 -0.039 0.000 0.839 211 N CB 0.355 38.821 38.487 -0.035 0.000 0.989 211 N HN 0.104 nan 8.380 nan 0.000 0.468 212 K N -0.842 119.537 120.400 -0.036 0.000 2.447 212 K HA 0.235 4.582 4.320 0.045 0.000 0.205 212 K C 0.387 176.973 176.600 -0.024 0.000 1.059 212 K CA 0.353 56.622 56.287 -0.029 0.000 1.065 212 K CB 0.080 32.563 32.500 -0.028 0.000 0.885 212 K HN 0.193 nan 8.250 nan 0.000 0.545 213 G N 0.970 109.755 108.800 -0.025 0.000 2.176 213 G HA2 -0.238 3.749 3.960 0.045 0.000 0.232 213 G HA3 -0.238 3.749 3.960 0.045 0.000 0.232 213 G C 0.287 175.176 174.900 -0.018 0.000 0.986 213 G CA 0.015 45.103 45.100 -0.020 0.000 0.643 213 G HN 0.323 nan 8.290 nan 0.000 0.522 214 c N 1.031 119.618 118.600 -0.022 0.000 2.700 214 c HA 0.713 5.310 4.570 0.045 0.000 0.397 214 c C 1.110 175.189 174.090 -0.019 0.000 1.301 214 c CA 0.770 57.088 56.329 -0.018 0.000 2.219 214 c CB 0.831 43.325 42.510 -0.026 0.000 2.699 214 c HN 0.742 nan 8.230 nan 0.000 0.669 215 S N 0.000 115.695 115.700 -0.008 0.000 2.498 215 S HA 0.000 4.497 4.470 0.045 0.000 0.327 215 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 215 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517