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 3e95_1_B DATA FIRST_RESID 2 DATA SEQUENCE IPRRITKETQ NLANEPPPGI MAVPVPENYR HFNILINGPD GTPYEGGTYK DATA SEQUENCE LELFLPEQYP MEPPKVRFLT KIYHPNIDKL GRICLDILKD KWSPALQIRT DATA SEQUENCE VLLSIQALLS SPEPDDXXDS KVAEHFKQDK NDAEHVARQW NKIYANNN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.111 176.117 -0.011 0.000 1.063 2 I CA 0.000 61.223 61.300 -0.128 0.000 1.566 2 I CB 0.000 37.781 38.000 -0.365 0.000 1.214 3 P HA 0.206 nan 4.420 nan 0.000 0.268 3 P C 0.928 178.278 177.300 0.084 0.000 1.208 3 P CA -0.061 63.098 63.100 0.098 0.000 0.777 3 P CB 0.741 32.530 31.700 0.149 0.000 0.875 4 R N 2.039 122.576 120.500 0.062 0.000 2.115 4 R HA -0.100 4.240 4.340 0.000 0.000 0.230 4 R C 2.204 178.550 176.300 0.077 0.000 1.111 4 R CA 1.930 58.062 56.100 0.054 0.000 0.976 4 R CB -0.896 29.426 30.300 0.036 0.000 0.870 4 R HN 0.608 nan 8.270 nan 0.000 0.445 5 R N -0.057 120.499 120.500 0.094 0.000 2.073 5 R HA 0.005 4.345 4.340 0.000 0.000 0.234 5 R C 2.419 178.818 176.300 0.164 0.000 1.134 5 R CA 2.261 58.430 56.100 0.114 0.000 0.952 5 R CB -0.481 29.884 30.300 0.108 0.000 0.850 5 R HN 0.451 nan 8.270 nan 0.000 0.433 6 I N 0.429 121.126 120.570 0.212 0.000 2.208 6 I HA -0.272 3.898 4.170 0.000 0.000 0.245 6 I C 2.078 178.329 176.117 0.224 0.000 1.097 6 I CA 1.712 63.166 61.300 0.256 0.000 1.363 6 I CB -0.445 37.754 38.000 0.332 0.000 1.051 6 I HN 0.289 nan 8.210 nan 0.000 0.413 7 T N 0.510 115.164 114.554 0.166 0.000 2.708 7 T HA -0.199 4.151 4.350 0.000 0.000 0.266 7 T C 2.028 176.791 174.700 0.106 0.000 1.037 7 T CA 1.150 63.322 62.100 0.120 0.000 1.146 7 T CB -0.166 68.740 68.868 0.063 0.000 0.865 7 T HN 0.187 nan 8.240 nan 0.000 0.435 8 K N 1.159 121.615 120.400 0.094 0.000 2.057 8 K HA -0.097 4.224 4.320 0.000 0.000 0.207 8 K C 2.235 178.884 176.600 0.081 0.000 1.049 8 K CA 1.372 57.703 56.287 0.074 0.000 0.931 8 K CB -0.171 32.365 32.500 0.062 0.000 0.714 8 K HN 0.474 nan 8.250 nan 0.000 0.440 9 E N -0.448 119.812 120.200 0.101 0.000 2.072 9 E HA -0.119 4.232 4.350 0.000 0.000 0.191 9 E C 1.934 178.589 176.600 0.092 0.000 0.985 9 E CA 1.518 57.968 56.400 0.084 0.000 0.801 9 E CB -0.059 29.695 29.700 0.089 0.000 0.750 9 E HN 0.321 nan 8.360 nan 0.000 0.452 10 T N 1.466 116.121 114.554 0.167 0.000 2.684 10 T HA -0.223 4.127 4.350 0.000 0.000 0.267 10 T C 1.908 176.697 174.700 0.148 0.000 1.036 10 T CA 1.452 63.695 62.100 0.239 0.000 1.148 10 T CB -0.229 68.805 68.868 0.276 0.000 0.863 10 T HN 0.201 nan 8.240 nan 0.000 0.436 11 Q N 0.546 120.408 119.800 0.104 0.000 2.079 11 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 11 Q C 2.505 178.539 176.000 0.057 0.000 0.974 11 Q CA 0.960 56.805 55.803 0.071 0.000 0.840 11 Q CB -0.217 28.554 28.738 0.055 0.000 0.898 11 Q HN 0.531 nan 8.270 nan 0.000 0.430 12 N N 0.731 119.464 118.700 0.054 0.000 2.166 12 N HA -0.160 4.580 4.740 0.000 0.000 0.186 12 N C 1.736 177.266 175.510 0.033 0.000 1.019 12 N CA 0.845 53.917 53.050 0.038 0.000 0.856 12 N CB 0.037 38.544 38.487 0.033 0.000 0.993 12 N HN 0.221 nan 8.380 nan 0.000 0.426 13 L N 0.536 121.782 121.223 0.039 0.000 2.156 13 L HA -0.037 4.304 4.340 0.000 0.000 0.208 13 L C 2.560 179.457 176.870 0.044 0.000 1.095 13 L CA 1.001 55.859 54.840 0.030 0.000 0.770 13 L CB -0.235 41.833 42.059 0.016 0.000 0.914 13 L HN 0.195 nan 8.230 nan 0.000 0.439 14 A N -0.305 122.550 122.820 0.059 0.000 1.935 14 A HA -0.074 4.246 4.320 0.000 0.000 0.214 14 A C 1.980 179.586 177.584 0.037 0.000 1.178 14 A CA 1.109 53.178 52.037 0.053 0.000 0.640 14 A CB -0.202 18.834 19.000 0.060 0.000 0.825 14 A HN 0.364 nan 8.150 nan 0.000 0.447 15 N N -0.123 118.597 118.700 0.034 0.000 2.387 15 N HA 0.029 4.770 4.740 0.000 0.000 0.176 15 N C -0.003 175.520 175.510 0.022 0.000 1.022 15 N CA 0.651 53.716 53.050 0.026 0.000 0.883 15 N CB 0.137 38.639 38.487 0.025 0.000 1.019 15 N HN 0.550 nan 8.380 nan 0.000 0.435 16 E N 1.092 121.305 120.200 0.022 0.000 3.303 16 E HA 0.231 4.581 4.350 0.000 0.000 0.215 16 E C -2.537 174.072 176.600 0.016 0.000 1.181 16 E CA -1.505 54.905 56.400 0.017 0.000 0.998 16 E CB 1.590 31.299 29.700 0.015 0.000 1.312 16 E HN 0.193 nan 8.360 nan 0.000 0.412 17 P HA 0.240 nan 4.420 nan 0.000 0.279 17 P C -2.563 174.744 177.300 0.011 0.000 1.239 17 P CA -1.687 61.421 63.100 0.013 0.000 0.789 17 P CB 0.402 32.113 31.700 0.017 0.000 0.933 18 P HA 0.198 nan 4.420 nan 0.000 0.269 18 P C -2.356 174.953 177.300 0.014 0.000 1.209 18 P CA -1.064 62.041 63.100 0.009 0.000 0.776 18 P CB -1.221 30.482 31.700 0.004 0.000 0.876 19 P HA 0.025 nan 4.420 nan 0.000 0.262 19 P C 1.008 178.324 177.300 0.027 0.000 1.182 19 P CA 1.354 64.468 63.100 0.023 0.000 0.761 19 P CB 0.000 31.714 31.700 0.023 0.000 0.795 20 G N 2.421 111.241 108.800 0.033 0.000 2.162 20 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 20 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 20 G C 0.041 174.962 174.900 0.036 0.000 0.976 20 G CA -0.225 44.900 45.100 0.043 0.000 0.655 20 G HN 0.504 nan 8.290 nan 0.000 0.533 21 I N 0.033 120.616 120.570 0.022 0.000 2.465 21 I HA 0.690 4.860 4.170 0.000 0.000 0.291 21 I C 0.007 176.129 176.117 0.010 0.000 1.014 21 I CA -0.834 60.471 61.300 0.008 0.000 1.093 21 I CB 1.944 39.941 38.000 -0.006 0.000 1.267 21 I HN 0.024 nan 8.210 nan 0.000 0.431 22 M N 5.444 125.048 119.600 0.008 0.000 2.326 22 M HA 0.712 5.192 4.480 0.000 0.000 0.292 22 M C -0.988 175.323 176.300 0.018 0.000 1.081 22 M CA -0.253 55.057 55.300 0.016 0.000 0.919 22 M CB 2.544 35.156 32.600 0.021 0.000 1.634 22 M HN 0.634 nan 8.290 nan 0.000 0.451 23 A N 2.639 125.484 122.820 0.042 0.000 2.408 23 A HA 0.894 5.214 4.320 0.000 0.000 0.295 23 A C -1.803 175.894 177.584 0.187 0.000 1.040 23 A CA -0.772 51.322 52.037 0.096 0.000 0.707 23 A CB 1.761 20.773 19.000 0.020 0.000 1.235 23 A HN 0.698 nan 8.150 nan 0.000 0.418 24 V N 4.313 124.363 119.914 0.227 0.000 2.851 24 V HA 0.720 4.841 4.120 0.000 0.000 0.307 24 V C -2.688 173.373 176.094 -0.056 0.000 1.129 24 V CA -1.961 60.414 62.300 0.126 0.000 0.932 24 V CB 2.840 34.683 31.823 0.033 0.000 1.024 24 V HN 0.814 nan 8.190 nan 0.000 0.426 25 P HA 0.175 nan 4.420 nan 0.000 0.272 25 P C -0.355 176.733 177.300 -0.354 0.000 1.230 25 P CA 0.112 62.742 63.100 -0.783 0.000 0.788 25 P CB 1.046 32.271 31.700 -0.792 0.000 0.949 26 V N 4.848 124.569 119.914 -0.321 0.000 2.555 26 V HA 0.040 4.160 4.120 0.000 0.000 0.286 26 V C -0.759 175.277 176.094 -0.096 0.000 1.044 26 V CA -1.076 61.122 62.300 -0.170 0.000 1.026 26 V CB 0.574 32.316 31.823 -0.136 0.000 0.981 26 V HN 0.608 nan 8.190 nan 0.000 0.480 27 P HA -0.166 nan 4.420 nan 0.000 0.217 27 P C 0.937 178.234 177.300 -0.003 0.000 1.148 27 P CA 1.226 64.308 63.100 -0.030 0.000 0.828 27 P CB 0.441 32.127 31.700 -0.023 0.000 0.783 28 E N -1.287 118.916 120.200 0.006 0.000 2.358 28 E HA 0.004 4.354 4.350 0.000 0.000 0.195 28 E C 0.737 177.366 176.600 0.047 0.000 1.010 28 E CA 0.434 56.849 56.400 0.024 0.000 0.856 28 E CB -0.176 29.536 29.700 0.021 0.000 0.795 28 E HN 0.143 nan 8.360 nan 0.000 0.504 29 N N -0.567 118.161 118.700 0.047 0.000 2.572 29 N HA -0.007 4.733 4.740 0.000 0.000 0.287 29 N C -0.557 174.957 175.510 0.005 0.000 1.136 29 N CA -0.468 52.619 53.050 0.062 0.000 0.900 29 N CB 0.533 39.057 38.487 0.063 0.000 1.484 29 N HN 0.042 nan 8.380 nan 0.000 0.526 30 Y N 2.350 122.620 120.300 -0.050 0.000 2.509 30 Y HA 0.220 4.770 4.550 0.000 0.000 0.293 30 Y C 1.222 177.038 175.900 -0.140 0.000 1.133 30 Y CA 0.786 58.810 58.100 -0.127 0.000 1.283 30 Y CB 0.176 38.602 38.460 -0.055 0.000 1.001 30 Y HN 0.324 nan 8.280 nan 0.000 0.555 31 R N -0.321 119.839 120.500 -0.567 0.000 2.312 31 R HA 0.101 4.441 4.340 0.000 0.000 0.205 31 R C -0.109 176.259 176.300 0.114 0.000 0.904 31 R CA 0.049 55.947 56.100 -0.336 0.000 1.052 31 R CB -0.003 30.006 30.300 -0.484 0.000 1.014 31 R HN 0.427 nan 8.270 nan 0.000 0.503 32 H N -0.167 118.862 119.070 -0.068 0.000 2.504 32 H HA 0.234 4.790 4.556 0.000 0.000 0.322 32 H C -1.208 174.039 175.328 -0.135 0.000 1.055 32 H CA -0.589 55.487 56.048 0.047 0.000 1.231 32 H CB 0.556 30.318 29.762 0.000 0.000 1.417 32 H HN -0.129 nan 8.280 nan 0.000 0.472 33 F N 3.053 122.918 119.950 -0.143 0.000 2.469 33 F HA 0.232 4.760 4.527 0.000 0.000 0.332 33 F C 0.273 175.911 175.800 -0.271 0.000 1.103 33 F CA -0.765 57.125 58.000 -0.182 0.000 0.979 33 F CB 1.439 40.375 39.000 -0.107 0.000 1.137 33 F HN 0.557 nan 8.300 nan 0.000 0.463 34 N N 3.259 121.915 118.700 -0.074 0.000 2.499 34 N HA 0.604 5.344 4.740 0.000 0.000 0.281 34 N C -1.258 174.258 175.510 0.009 0.000 1.098 34 N CA -0.215 52.793 53.050 -0.069 0.000 0.979 34 N CB 1.087 39.524 38.487 -0.082 0.000 1.121 34 N HN 0.390 nan 8.380 nan 0.000 0.466 35 I N 2.421 122.975 120.570 -0.026 0.000 2.533 35 I HA 0.316 4.486 4.170 0.000 0.000 0.290 35 I C -0.944 175.148 176.117 -0.042 0.000 1.056 35 I CA -0.525 60.754 61.300 -0.035 0.000 1.057 35 I CB 1.817 39.768 38.000 -0.082 0.000 1.240 35 I HN 0.248 nan 8.210 nan 0.000 0.423 36 L N 6.768 127.980 121.223 -0.017 0.000 2.322 36 L HA 0.632 4.972 4.340 0.000 0.000 0.281 36 L C -0.786 176.091 176.870 0.013 0.000 1.014 36 L CA -0.666 54.179 54.840 0.008 0.000 0.815 36 L CB 1.929 44.003 42.059 0.024 0.000 1.247 36 L HN 0.449 nan 8.230 nan 0.000 0.421 37 I N 2.526 123.126 120.570 0.050 0.000 2.447 37 I HA 0.228 4.398 4.170 0.000 0.000 0.287 37 I C -0.210 176.007 176.117 0.167 0.000 1.023 37 I CA -0.624 60.716 61.300 0.067 0.000 1.083 37 I CB 2.090 40.093 38.000 0.005 0.000 1.245 37 I HN 0.542 nan 8.210 nan 0.000 0.434 38 N N 3.759 122.540 118.700 0.136 0.000 2.492 38 N HA 0.176 4.916 4.740 0.000 0.000 0.260 38 N C 0.218 175.858 175.510 0.215 0.000 1.215 38 N CA 0.192 53.346 53.050 0.173 0.000 0.923 38 N CB 1.071 39.627 38.487 0.116 0.000 1.092 38 N HN 0.739 nan 8.380 nan 0.000 0.448 39 G N 3.098 112.084 108.800 0.310 0.000 2.356 39 G HA2 0.213 4.173 3.960 0.000 0.000 0.273 39 G HA3 0.213 4.173 3.960 0.000 0.000 0.273 39 G C -2.366 172.666 174.900 0.219 0.000 1.213 39 G CA -0.810 44.482 45.100 0.319 0.000 0.955 39 G HN 0.497 nan 8.290 nan 0.000 0.454 40 P HA 0.053 nan 4.420 nan 0.000 0.269 40 P C -0.061 177.315 177.300 0.127 0.000 1.209 40 P CA -0.286 62.895 63.100 0.134 0.000 0.776 40 P CB 0.784 32.556 31.700 0.119 0.000 0.876 41 D N 1.294 121.750 120.400 0.093 0.000 2.423 41 D HA 0.198 4.838 4.640 0.000 0.000 0.238 41 D C 1.534 177.872 176.300 0.064 0.000 1.142 41 D CA 1.316 55.361 54.000 0.074 0.000 0.884 41 D CB 0.036 40.871 40.800 0.058 0.000 1.199 41 D HN 0.682 nan 8.370 nan 0.000 0.438 42 G N 1.152 109.983 108.800 0.051 0.000 2.153 42 G HA2 -0.238 3.723 3.960 0.000 0.000 0.252 42 G HA3 -0.238 3.723 3.960 0.000 0.000 0.252 42 G C 0.452 175.370 174.900 0.030 0.000 0.994 42 G CA 0.881 46.002 45.100 0.036 0.000 0.698 42 G HN 0.800 nan 8.290 nan 0.000 0.521 43 T N -3.574 111.001 114.554 0.034 0.000 2.930 43 T HA 0.764 5.114 4.350 0.000 0.000 0.290 43 T C -1.104 173.527 174.700 -0.114 0.000 1.052 43 T CA -1.059 61.032 62.100 -0.015 0.000 1.017 43 T CB 2.946 71.874 68.868 0.101 0.000 1.137 43 T HN -0.102 nan 8.240 nan 0.000 0.511 44 P HA -0.083 nan 4.420 nan 0.000 0.223 44 P C 0.426 177.554 177.300 -0.286 0.000 1.144 44 P CA 1.088 63.970 63.100 -0.363 0.000 0.783 44 P CB -0.259 31.128 31.700 -0.521 0.000 0.771 45 Y N -0.361 120.036 120.300 0.162 0.000 2.466 45 Y HA 0.237 4.787 4.550 0.000 0.000 0.272 45 Y C 1.170 177.213 175.900 0.239 0.000 1.169 45 Y CA -1.069 57.175 58.100 0.240 0.000 1.285 45 Y CB -1.007 37.530 38.460 0.129 0.000 1.078 45 Y HN 0.020 nan 8.280 nan 0.000 0.523 46 E N 0.910 121.242 120.200 0.219 0.000 2.529 46 E HA 0.160 4.510 4.350 0.000 0.000 0.259 46 E C 1.322 178.025 176.600 0.173 0.000 0.966 46 E CA 1.158 57.662 56.400 0.173 0.000 0.937 46 E CB 0.055 29.816 29.700 0.101 0.000 0.923 46 E HN 0.641 nan 8.360 nan 0.000 0.468 47 G N 2.786 111.682 108.800 0.161 0.000 2.267 47 G HA2 -0.282 3.679 3.960 0.000 0.000 0.257 47 G HA3 -0.282 3.679 3.960 0.000 0.000 0.257 47 G C 0.505 175.491 174.900 0.143 0.000 0.998 47 G CA 0.043 45.220 45.100 0.128 0.000 0.620 47 G HN 0.890 nan 8.290 nan 0.000 0.529 48 G N -0.150 108.785 108.800 0.225 0.000 2.483 48 G HA2 0.512 4.472 3.960 0.000 0.000 0.248 48 G HA3 0.512 4.472 3.960 0.000 0.000 0.248 48 G C -0.093 174.895 174.900 0.146 0.000 1.248 48 G CA 0.825 46.032 45.100 0.177 0.000 0.838 48 G HN 0.560 nan 8.290 nan 0.000 0.566 49 T N 1.728 116.251 114.554 -0.052 0.000 2.756 49 T HA 0.366 4.716 4.350 0.000 0.000 0.290 49 T C -1.063 173.538 174.700 -0.164 0.000 0.985 49 T CA 0.109 62.203 62.100 -0.010 0.000 0.955 49 T CB 0.422 69.286 68.868 -0.007 0.000 0.930 49 T HN 0.345 nan 8.240 nan 0.000 0.451 50 Y N 1.664 122.029 120.300 0.109 0.000 2.331 50 Y HA 0.381 4.931 4.550 0.000 0.000 0.338 50 Y C 0.768 176.693 175.900 0.043 0.000 0.976 50 Y CA -0.894 57.289 58.100 0.137 0.000 1.137 50 Y CB 1.108 39.719 38.460 0.253 0.000 1.172 50 Y HN 0.254 nan 8.280 nan 0.000 0.478 51 K N 4.129 124.612 120.400 0.137 0.000 2.205 51 K HA 0.699 5.020 4.320 0.000 0.000 0.279 51 K C -0.866 175.721 176.600 -0.023 0.000 1.027 51 K CA -0.577 55.734 56.287 0.040 0.000 0.932 51 K CB 1.016 33.534 32.500 0.031 0.000 1.032 51 K HN 0.516 nan 8.250 nan 0.000 0.466 52 L N 1.217 122.372 121.223 -0.113 0.000 2.376 52 L HA 0.498 4.838 4.340 0.000 0.000 0.258 52 L C -0.193 176.618 176.870 -0.098 0.000 1.013 52 L CA -0.698 54.028 54.840 -0.190 0.000 0.822 52 L CB 2.234 44.048 42.059 -0.408 0.000 1.388 52 L HN 0.840 nan 8.230 nan 0.000 0.413 53 E N 1.303 121.469 120.200 -0.057 0.000 2.238 53 E HA 0.755 5.105 4.350 0.000 0.000 0.267 53 E C -1.467 175.160 176.600 0.045 0.000 0.887 53 E CA -0.843 55.558 56.400 0.001 0.000 0.769 53 E CB 2.975 32.728 29.700 0.090 0.000 1.187 53 E HN 0.474 nan 8.360 nan 0.000 0.416 54 L N 3.346 124.633 121.223 0.108 0.000 2.386 54 L HA 0.667 5.007 4.340 0.000 0.000 0.271 54 L C -1.817 175.238 176.870 0.309 0.000 0.993 54 L CA -1.036 53.870 54.840 0.110 0.000 0.819 54 L CB 1.619 43.653 42.059 -0.042 0.000 1.294 54 L HN 0.715 nan 8.230 nan 0.000 0.414 55 F N 5.141 125.107 119.950 0.027 0.000 2.529 55 F HA 0.569 5.096 4.527 0.000 0.000 0.320 55 F C -1.456 174.265 175.800 -0.131 0.000 1.118 55 F CA -0.905 57.097 58.000 0.003 0.000 0.915 55 F CB 1.543 40.516 39.000 -0.046 0.000 1.161 55 F HN 0.232 nan 8.300 nan 0.000 0.445 56 L N 8.652 129.361 121.223 -0.857 0.000 2.259 56 L HA 0.393 4.733 4.340 0.000 0.000 0.288 56 L C -2.089 173.995 176.870 -1.309 0.000 1.051 56 L CA -1.823 52.443 54.840 -0.955 0.000 0.824 56 L CB 0.592 42.212 42.059 -0.732 0.000 1.206 56 L HN 0.453 nan 8.230 nan 0.000 0.429 57 P HA 0.021 nan 4.420 nan 0.000 0.275 57 P C 0.502 177.646 177.300 -0.259 0.000 1.266 57 P CA -0.372 62.354 63.100 -0.623 0.000 0.793 57 P CB 1.091 32.655 31.700 -0.227 0.000 1.074 58 E N -0.317 119.835 120.200 -0.080 0.000 2.097 58 E HA -0.227 4.123 4.350 0.000 0.000 0.196 58 E C 1.261 177.870 176.600 0.015 0.000 1.000 58 E CA 1.249 57.647 56.400 -0.004 0.000 0.804 58 E CB 0.004 29.725 29.700 0.036 0.000 0.740 58 E HN 0.324 nan 8.360 nan 0.000 0.454 59 Q N -0.397 119.409 119.800 0.010 0.000 2.247 59 Q HA -0.006 4.334 4.340 0.000 0.000 0.205 59 Q C -0.621 175.403 176.000 0.041 0.000 0.896 59 Q CA -0.028 55.789 55.803 0.024 0.000 0.950 59 Q CB -0.035 28.712 28.738 0.015 0.000 1.054 59 Q HN 0.310 nan 8.270 nan 0.000 0.482 60 Y N 3.221 123.470 120.300 -0.084 0.000 2.425 60 Y HA 0.094 4.644 4.550 0.000 0.000 0.331 60 Y C -1.395 174.516 175.900 0.019 0.000 1.157 60 Y CA -1.540 56.523 58.100 -0.062 0.000 1.372 60 Y CB 0.970 39.342 38.460 -0.146 0.000 1.253 60 Y HN -0.001 nan 8.280 nan 0.000 0.536 61 P HA 0.028 nan 4.420 nan 0.000 0.261 61 P C 0.689 177.966 177.300 -0.038 0.000 1.352 61 P CA 0.388 62.996 63.100 -0.818 0.000 0.891 61 P CB 0.302 31.516 31.700 -0.811 0.000 1.383 62 M N -0.352 119.252 119.600 0.007 0.000 2.394 62 M HA 0.063 4.543 4.480 0.000 0.000 0.264 62 M C 0.652 177.076 176.300 0.206 0.000 1.073 62 M CA 1.068 56.434 55.300 0.109 0.000 1.111 62 M CB -0.751 31.876 32.600 0.045 0.000 1.401 62 M HN 0.093 nan 8.290 nan 0.000 0.448 63 E N 0.050 120.299 120.200 0.083 0.000 2.312 63 E HA 0.352 4.702 4.350 0.000 0.000 0.267 63 E C -2.341 173.913 176.600 -0.576 0.000 0.894 63 E CA -2.136 54.203 56.400 -0.101 0.000 0.773 63 E CB 2.441 32.101 29.700 -0.066 0.000 1.241 63 E HN -0.028 nan 8.360 nan 0.000 0.432 64 P HA 0.119 nan 4.420 nan 0.000 0.272 64 P C -2.617 174.245 177.300 -0.730 0.000 1.230 64 P CA -1.331 60.828 63.100 -1.568 0.000 0.788 64 P CB -0.228 30.910 31.700 -0.936 0.000 0.949 65 P HA 0.121 nan 4.420 nan 0.000 0.272 65 P C -0.232 176.893 177.300 -0.292 0.000 1.223 65 P CA 0.238 63.063 63.100 -0.459 0.000 0.784 65 P CB 0.265 31.689 31.700 -0.459 0.000 0.923 66 K N 1.380 121.679 120.400 -0.169 0.000 2.201 66 K HA 0.501 4.821 4.320 0.000 0.000 0.278 66 K C -0.649 175.937 176.600 -0.024 0.000 1.027 66 K CA -0.529 55.729 56.287 -0.048 0.000 0.909 66 K CB 1.156 33.702 32.500 0.077 0.000 1.062 66 K HN 0.206 nan 8.250 nan 0.000 0.465 67 V N 2.769 122.663 119.914 -0.032 0.000 2.888 67 V HA 0.574 4.694 4.120 0.000 0.000 0.309 67 V C -0.418 175.669 176.094 -0.012 0.000 1.114 67 V CA -1.166 61.110 62.300 -0.039 0.000 0.940 67 V CB 2.228 33.998 31.823 -0.089 0.000 1.021 67 V HN 0.894 nan 8.190 nan 0.000 0.426 68 R N 2.177 122.669 120.500 -0.014 0.000 2.668 68 R HA 0.655 4.996 4.340 0.000 0.000 0.272 68 R C -1.878 174.427 176.300 0.008 0.000 1.019 68 R CA -0.696 55.430 56.100 0.043 0.000 0.894 68 R CB 1.575 31.912 30.300 0.061 0.000 1.228 68 R HN 0.402 nan 8.270 nan 0.000 0.460 69 F N 2.030 121.972 119.950 -0.013 0.000 2.471 69 F HA 0.234 4.761 4.527 0.000 0.000 0.353 69 F C 1.297 177.109 175.800 0.021 0.000 1.113 69 F CA -0.172 57.833 58.000 0.007 0.000 1.262 69 F CB 1.053 40.052 39.000 -0.003 0.000 1.146 69 F HN 0.435 nan 8.300 nan 0.000 0.578 70 L N 0.946 122.279 121.223 0.183 0.000 2.575 70 L HA 0.125 4.465 4.340 0.000 0.000 0.228 70 L C 0.490 177.439 176.870 0.132 0.000 1.075 70 L CA 0.381 55.293 54.840 0.120 0.000 0.867 70 L CB 0.065 42.161 42.059 0.063 0.000 1.097 70 L HN 0.496 nan 8.230 nan 0.000 0.485 71 T N 1.466 116.157 114.554 0.228 0.000 2.749 71 T HA 0.119 4.470 4.350 0.000 0.000 0.295 71 T C 0.082 174.905 174.700 0.206 0.000 0.936 71 T CA -0.288 61.931 62.100 0.199 0.000 1.060 71 T CB 1.318 70.306 68.868 0.200 0.000 0.904 71 T HN 0.001 nan 8.240 nan 0.000 0.500 72 K N 3.487 123.864 120.400 -0.039 0.000 2.489 72 K HA 0.346 4.666 4.320 0.000 0.000 0.278 72 K C -0.575 176.116 176.600 0.151 0.000 1.000 72 K CA 0.056 56.237 56.287 -0.177 0.000 1.012 72 K CB 0.276 32.221 32.500 -0.925 0.000 0.903 72 K HN 0.585 nan 8.250 nan 0.000 0.485 73 I N 3.862 124.600 120.570 0.280 0.000 2.752 73 I HA 0.186 4.356 4.170 0.000 0.000 0.295 73 I C -1.793 174.582 176.117 0.430 0.000 1.219 73 I CA -1.028 60.497 61.300 0.375 0.000 1.030 73 I CB 1.314 39.231 38.000 -0.138 0.000 1.259 73 I HN 0.656 nan 8.210 nan 0.000 0.423 74 Y N 7.481 127.948 120.300 0.279 0.000 2.594 74 Y HA 0.471 5.021 4.550 0.000 0.000 0.342 74 Y C -0.867 175.182 175.900 0.248 0.000 1.010 74 Y CA 0.081 58.172 58.100 -0.016 0.000 1.270 74 Y CB -0.075 38.061 38.460 -0.539 0.000 1.125 74 Y HN 0.445 nan 8.280 nan 0.000 0.513 75 H N 7.390 126.311 119.070 -0.249 0.000 3.026 75 H HA 0.237 4.793 4.556 0.000 0.000 0.352 75 H C -2.412 172.615 175.328 -0.501 0.000 1.090 75 H CA -1.880 53.918 56.048 -0.417 0.000 1.268 75 H CB 3.004 32.512 29.762 -0.423 0.000 1.816 75 H HN 0.300 nan 8.280 nan 0.000 0.518 76 P HA -0.078 nan 4.420 nan 0.000 0.221 76 P C 0.086 177.286 177.300 -0.167 0.000 1.145 76 P CA 1.193 64.015 63.100 -0.463 0.000 0.795 76 P CB 0.454 31.793 31.700 -0.603 0.000 0.775 77 N N -1.008 117.723 118.700 0.051 0.000 2.203 77 N HA 0.213 4.953 4.740 0.000 0.000 0.207 77 N C 0.071 175.570 175.510 -0.019 0.000 1.130 77 N CA -0.080 53.000 53.050 0.051 0.000 0.861 77 N CB 0.224 38.766 38.487 0.091 0.000 1.005 77 N HN 0.161 nan 8.380 nan 0.000 0.507 78 I N 0.885 121.422 120.570 -0.054 0.000 2.447 78 I HA 0.198 4.368 4.170 0.000 0.000 0.287 78 I C -0.691 175.380 176.117 -0.077 0.000 1.023 78 I CA -1.144 60.070 61.300 -0.142 0.000 1.083 78 I CB 1.548 39.303 38.000 -0.408 0.000 1.245 78 I HN 0.009 nan 8.210 nan 0.000 0.434 79 D N 5.287 125.670 120.400 -0.029 0.000 2.478 79 D HA 0.188 4.828 4.640 0.000 0.000 0.274 79 D C 0.600 176.923 176.300 0.039 0.000 1.234 79 D CA -0.418 53.587 54.000 0.010 0.000 1.069 79 D CB 0.765 41.575 40.800 0.017 0.000 1.113 79 D HN 0.332 nan 8.370 nan 0.000 0.571 80 K N -1.173 119.265 120.400 0.062 0.000 2.439 80 K HA 0.104 4.424 4.320 0.000 0.000 0.197 80 K C 1.327 177.954 176.600 0.045 0.000 1.041 80 K CA 0.600 56.934 56.287 0.078 0.000 0.970 80 K CB -0.178 32.374 32.500 0.086 0.000 0.773 80 K HN 0.332 nan 8.250 nan 0.000 0.479 81 L N -0.880 120.367 121.223 0.040 0.000 2.640 81 L HA 0.226 4.567 4.340 0.000 0.000 0.230 81 L C 0.986 177.890 176.870 0.057 0.000 1.123 81 L CA 0.048 54.910 54.840 0.037 0.000 0.900 81 L CB 0.539 42.616 42.059 0.030 0.000 1.146 81 L HN 0.314 nan 8.230 nan 0.000 0.484 82 G N 0.727 109.567 108.800 0.067 0.000 2.157 82 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 82 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 82 G C 0.342 175.328 174.900 0.142 0.000 0.979 82 G CA -0.314 44.864 45.100 0.129 0.000 0.650 82 G HN 0.337 nan 8.290 nan 0.000 0.529 83 R N -0.301 120.243 120.500 0.075 0.000 2.543 83 R HA 0.543 4.883 4.340 0.000 0.000 0.277 83 R C 0.280 176.610 176.300 0.049 0.000 1.074 83 R CA 0.101 56.237 56.100 0.060 0.000 1.076 83 R CB 0.585 30.906 30.300 0.034 0.000 0.993 83 R HN 0.335 nan 8.270 nan 0.000 0.459 84 I N 1.651 122.253 120.570 0.053 0.000 2.378 84 I HA 0.157 4.327 4.170 0.000 0.000 0.291 84 I C -0.155 175.971 176.117 0.015 0.000 0.992 84 I CA -0.690 60.632 61.300 0.037 0.000 1.154 84 I CB 1.883 39.931 38.000 0.079 0.000 1.315 84 I HN 0.576 nan 8.210 nan 0.000 0.448 85 C N 8.229 127.530 119.300 0.002 0.000 2.252 85 C HA 0.649 5.109 4.460 0.000 0.000 0.342 85 C C -0.455 174.540 174.990 0.008 0.000 1.110 85 C CA -0.222 58.799 59.018 0.004 0.000 1.581 85 C CB -1.168 26.572 27.740 -0.001 0.000 2.087 85 C HN 0.623 nan 8.230 nan 0.000 0.500 86 L N 7.089 128.322 121.223 0.016 0.000 2.464 86 L HA 0.452 4.792 4.340 0.000 0.000 0.266 86 L C 1.073 177.966 176.870 0.038 0.000 0.965 86 L CA 0.093 54.948 54.840 0.025 0.000 0.833 86 L CB 1.520 43.594 42.059 0.026 0.000 1.296 86 L HN 0.755 nan 8.230 nan 0.000 0.405 87 D N 4.100 124.526 120.400 0.042 0.000 2.116 87 D HA -0.266 4.375 4.640 0.000 0.000 0.193 87 D C 1.567 177.920 176.300 0.088 0.000 0.998 87 D CA 2.427 56.459 54.000 0.053 0.000 0.836 87 D CB -0.322 40.503 40.800 0.041 0.000 0.951 87 D HN 0.725 nan 8.370 nan 0.000 0.449 88 I N -2.265 118.374 120.570 0.116 0.000 3.001 88 I HA -0.011 4.159 4.170 0.000 0.000 0.268 88 I C 2.166 178.436 176.117 0.255 0.000 1.267 88 I CA 0.495 61.928 61.300 0.221 0.000 1.472 88 I CB -0.325 37.821 38.000 0.243 0.000 1.089 88 I HN -0.119 nan 8.210 nan 0.000 0.468 89 L N 0.263 121.553 121.223 0.112 0.000 2.446 89 L HA 0.124 4.465 4.340 0.000 0.000 0.219 89 L C 2.112 178.989 176.870 0.011 0.000 1.116 89 L CA 0.702 55.552 54.840 0.017 0.000 0.844 89 L CB -0.194 41.861 42.059 -0.008 0.000 0.970 89 L HN 0.225 nan 8.230 nan 0.000 0.457 90 K N -0.023 120.409 120.400 0.054 0.000 2.629 90 K HA 0.038 4.358 4.320 0.000 0.000 0.239 90 K C 1.015 177.657 176.600 0.070 0.000 1.102 90 K CA 0.748 57.061 56.287 0.043 0.000 1.019 90 K CB 0.081 32.602 32.500 0.035 0.000 1.481 90 K HN 0.074 nan 8.250 nan 0.000 0.455 91 D N -0.361 120.085 120.400 0.077 0.000 2.474 91 D HA 0.004 4.645 4.640 0.000 0.000 0.213 91 D C 0.394 176.750 176.300 0.093 0.000 1.120 91 D CA 0.227 54.274 54.000 0.078 0.000 0.836 91 D CB 0.410 41.239 40.800 0.049 0.000 1.019 91 D HN -0.091 nan 8.370 nan 0.000 0.507 92 K N 0.765 121.230 120.400 0.108 0.000 2.814 92 K HA 0.108 4.428 4.320 0.000 0.000 0.213 92 K C -0.266 176.417 176.600 0.137 0.000 1.113 92 K CA -0.542 55.799 56.287 0.090 0.000 1.145 92 K CB 0.168 32.702 32.500 0.055 0.000 0.948 92 K HN 0.327 nan 8.250 nan 0.000 0.464 93 W N 1.389 122.686 121.300 -0.006 0.000 2.313 93 W HA 0.309 4.969 4.660 0.000 0.000 0.328 93 W C -0.597 175.911 176.519 -0.019 0.000 1.197 93 W CA -0.025 57.315 57.345 -0.008 0.000 1.235 93 W CB 1.291 30.750 29.460 -0.000 0.000 1.158 93 W HN 0.022 nan 8.180 nan 0.000 0.578 94 S N 5.248 120.298 115.700 -1.084 0.000 2.540 94 S HA 0.410 4.881 4.470 0.000 0.000 0.275 94 S C -2.057 171.827 174.600 -1.194 0.000 1.123 94 S CA -1.428 56.274 58.200 -0.831 0.000 0.907 94 S CB 2.225 65.142 63.200 -0.470 0.000 1.081 94 S HN 0.274 nan 8.310 nan 0.000 0.476 95 P HA 0.046 nan 4.420 nan 0.000 0.223 95 P C 1.092 178.188 177.300 -0.340 0.000 1.144 95 P CA 1.137 64.032 63.100 -0.342 0.000 0.783 95 P CB 0.024 31.627 31.700 -0.163 0.000 0.771 96 A N -1.112 121.492 122.820 -0.360 0.000 2.066 96 A HA -0.012 4.308 4.320 0.000 0.000 0.218 96 A C 1.113 178.526 177.584 -0.286 0.000 1.157 96 A CA 0.541 52.423 52.037 -0.258 0.000 0.670 96 A CB -1.007 17.871 19.000 -0.204 0.000 0.804 96 A HN 0.132 nan 8.150 nan 0.000 0.453 97 L N 0.551 121.474 121.223 -0.501 0.000 2.436 97 L HA 0.262 4.602 4.340 0.000 0.000 0.265 97 L C 0.567 177.299 176.870 -0.229 0.000 1.168 97 L CA -0.440 54.129 54.840 -0.452 0.000 0.815 97 L CB 0.712 42.336 42.059 -0.725 0.000 1.109 97 L HN 0.587 nan 8.230 nan 0.000 0.462 98 Q N 1.171 121.001 119.800 0.050 0.000 2.633 98 Q HA 0.440 4.781 4.340 0.000 0.000 0.292 98 Q C 0.720 176.891 176.000 0.284 0.000 1.089 98 Q CA -0.943 55.012 55.803 0.254 0.000 0.811 98 Q CB 1.680 30.496 28.738 0.129 0.000 1.472 98 Q HN 0.435 nan 8.270 nan 0.000 0.464 99 I N 0.225 120.906 120.570 0.185 0.000 2.194 99 I HA -0.325 3.846 4.170 0.000 0.000 0.246 99 I C 2.770 178.875 176.117 -0.021 0.000 1.093 99 I CA 1.757 63.050 61.300 -0.011 0.000 1.355 99 I CB -0.437 37.420 38.000 -0.239 0.000 1.046 99 I HN 0.702 nan 8.210 nan 0.000 0.413 100 R N 0.696 121.192 120.500 -0.008 0.000 2.113 100 R HA -0.214 4.126 4.340 0.000 0.000 0.244 100 R C 2.280 178.585 176.300 0.009 0.000 1.142 100 R CA 2.545 58.639 56.100 -0.010 0.000 0.953 100 R CB -0.433 29.867 30.300 0.000 0.000 0.860 100 R HN 0.362 nan 8.270 nan 0.000 0.438 101 T N 0.169 114.746 114.554 0.039 0.000 2.746 101 T HA -0.099 4.251 4.350 0.000 0.000 0.267 101 T C 1.916 176.653 174.700 0.062 0.000 1.039 101 T CA 1.369 63.495 62.100 0.043 0.000 1.142 101 T CB -0.260 68.631 68.868 0.038 0.000 0.866 101 T HN 0.048 nan 8.240 nan 0.000 0.444 102 V N 1.685 121.658 119.914 0.098 0.000 2.295 102 V HA -0.132 3.989 4.120 0.000 0.000 0.246 102 V C 2.545 178.640 176.094 0.002 0.000 1.049 102 V CA 1.539 63.883 62.300 0.074 0.000 1.024 102 V CB -0.734 31.124 31.823 0.058 0.000 0.648 102 V HN 0.443 nan 8.190 nan 0.000 0.447 103 L N -0.931 120.274 121.223 -0.030 0.000 2.083 103 L HA -0.173 4.167 4.340 0.000 0.000 0.209 103 L C 2.397 179.248 176.870 -0.032 0.000 1.083 103 L CA 1.369 56.175 54.840 -0.057 0.000 0.752 103 L CB -0.534 41.480 42.059 -0.075 0.000 0.899 103 L HN 0.301 nan 8.230 nan 0.000 0.433 104 L N -1.019 120.197 121.223 -0.012 0.000 2.093 104 L HA -0.170 4.171 4.340 0.000 0.000 0.208 104 L C 2.707 179.579 176.870 0.004 0.000 1.085 104 L CA 0.943 55.782 54.840 -0.002 0.000 0.755 104 L CB -0.373 41.688 42.059 0.003 0.000 0.904 104 L HN 0.164 nan 8.230 nan 0.000 0.435 105 S N 0.011 115.717 115.700 0.009 0.000 2.355 105 S HA -0.117 4.353 4.470 0.000 0.000 0.222 105 S C 1.956 176.559 174.600 0.004 0.000 1.031 105 S CA 1.228 59.436 58.200 0.014 0.000 0.993 105 S CB -0.250 62.968 63.200 0.031 0.000 0.859 105 S HN 0.279 nan 8.310 nan 0.000 0.453 106 I N 1.551 122.117 120.570 -0.007 0.000 2.226 106 I HA -0.255 3.915 4.170 0.000 0.000 0.245 106 I C 2.805 178.914 176.117 -0.013 0.000 1.100 106 I CA 1.331 62.624 61.300 -0.012 0.000 1.374 106 I CB -0.385 37.590 38.000 -0.042 0.000 1.057 106 I HN 0.363 nan 8.210 nan 0.000 0.413 107 Q N 1.051 120.844 119.800 -0.013 0.000 2.050 107 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 107 Q C 2.343 178.350 176.000 0.011 0.000 0.980 107 Q CA 2.045 57.848 55.803 -0.000 0.000 0.840 107 Q CB -0.122 28.620 28.738 0.006 0.000 0.898 107 Q HN 0.558 nan 8.270 nan 0.000 0.424 108 A N 0.599 123.427 122.820 0.013 0.000 1.933 108 A HA -0.166 4.154 4.320 0.000 0.000 0.218 108 A C 1.960 179.562 177.584 0.029 0.000 1.175 108 A CA 1.172 53.222 52.037 0.022 0.000 0.628 108 A CB -0.652 18.359 19.000 0.018 0.000 0.814 108 A HN 0.481 nan 8.150 nan 0.000 0.444 109 L N -0.228 121.003 121.223 0.013 0.000 2.131 109 L HA -0.086 4.254 4.340 0.000 0.000 0.210 109 L C 2.164 179.076 176.870 0.070 0.000 1.092 109 L CA 1.429 56.282 54.840 0.021 0.000 0.759 109 L CB -0.349 41.690 42.059 -0.034 0.000 0.903 109 L HN 0.415 nan 8.230 nan 0.000 0.435 110 L N -1.783 119.437 121.223 -0.006 0.000 2.141 110 L HA -0.146 4.194 4.340 0.000 0.000 0.209 110 L C 2.322 179.316 176.870 0.207 0.000 1.094 110 L CA 1.126 55.984 54.840 0.032 0.000 0.763 110 L CB -0.532 41.471 42.059 -0.094 0.000 0.908 110 L HN 0.196 nan 8.230 nan 0.000 0.437 111 S N -1.356 114.421 115.700 0.129 0.000 2.425 111 S HA 0.026 4.496 4.470 0.000 0.000 0.225 111 S C 0.939 175.589 174.600 0.083 0.000 1.024 111 S CA 0.353 58.619 58.200 0.111 0.000 0.951 111 S CB 0.255 63.499 63.200 0.075 0.000 0.796 111 S HN 0.229 nan 8.310 nan 0.000 0.498 112 S N 2.723 118.466 115.700 0.072 0.000 2.269 112 S HA 0.405 4.875 4.470 0.000 0.000 0.194 112 S C -2.786 171.830 174.600 0.027 0.000 1.547 112 S CA -1.084 57.138 58.200 0.036 0.000 1.186 112 S CB 1.174 64.389 63.200 0.024 0.000 1.069 112 S HN 0.158 nan 8.310 nan 0.000 0.473 113 P HA 0.177 nan 4.420 nan 0.000 0.269 113 P C -0.317 176.905 177.300 -0.130 0.000 1.215 113 P CA -0.139 62.859 63.100 -0.170 0.000 0.780 113 P CB 0.538 31.927 31.700 -0.517 0.000 0.898 114 E N 2.398 122.527 120.200 -0.119 0.000 2.751 114 E HA 0.204 4.554 4.350 0.000 0.000 0.219 114 E C -1.810 174.727 176.600 -0.105 0.000 1.060 114 E CA -1.643 54.710 56.400 -0.078 0.000 0.893 114 E CB 0.381 30.062 29.700 -0.030 0.000 1.300 114 E HN 0.296 nan 8.360 nan 0.000 0.433 115 P HA 0.009 nan 4.420 nan 0.000 0.245 115 P C -0.140 177.130 177.300 -0.050 0.000 1.212 115 P CA 0.413 63.448 63.100 -0.109 0.000 0.774 115 P CB 0.351 32.001 31.700 -0.083 0.000 0.999 116 D N -0.261 120.116 120.400 -0.039 0.000 2.587 116 D HA 0.101 4.741 4.640 0.000 0.000 0.233 116 D C -0.118 176.171 176.300 -0.018 0.000 1.213 116 D CA 0.281 54.269 54.000 -0.021 0.000 0.827 116 D CB 0.271 41.063 40.800 -0.014 0.000 1.006 116 D HN 0.127 nan 8.370 nan 0.000 0.490 121 S N 0.518 116.225 115.700 0.011 0.000 2.562 121 S HA 0.136 4.606 4.470 0.000 0.000 0.281 121 S C 1.281 175.898 174.600 0.028 0.000 1.333 121 S CA -0.200 58.008 58.200 0.015 0.000 1.052 121 S CB 1.056 64.256 63.200 0.000 0.000 0.884 121 S HN 0.148 nan 8.310 nan 0.000 0.506 122 K N 2.986 123.409 120.400 0.038 0.000 2.074 122 K HA -0.108 4.213 4.320 0.000 0.000 0.209 122 K C 1.945 178.593 176.600 0.080 0.000 1.048 122 K CA 1.465 57.786 56.287 0.056 0.000 0.926 122 K CB -0.598 31.939 32.500 0.063 0.000 0.713 122 K HN 0.578 nan 8.250 nan 0.000 0.444 123 V N 1.104 121.043 119.914 0.041 0.000 2.307 123 V HA -0.224 3.896 4.120 0.000 0.000 0.245 123 V C 2.475 178.630 176.094 0.101 0.000 1.045 123 V CA 1.934 64.220 62.300 -0.023 0.000 1.024 123 V CB -0.774 30.901 31.823 -0.246 0.000 0.651 123 V HN 0.309 nan 8.190 nan 0.000 0.449 124 A N -0.015 122.824 122.820 0.032 0.000 1.933 124 A HA -0.263 4.058 4.320 0.000 0.000 0.218 124 A C 2.189 179.831 177.584 0.097 0.000 1.175 124 A CA 2.103 54.157 52.037 0.029 0.000 0.628 124 A CB -0.509 18.474 19.000 -0.029 0.000 0.814 124 A HN 0.553 nan 8.150 nan 0.000 0.444 125 E N -0.529 119.726 120.200 0.092 0.000 2.106 125 E HA -0.212 4.138 4.350 0.000 0.000 0.192 125 E C 1.815 178.501 176.600 0.143 0.000 0.984 125 E CA 1.659 58.115 56.400 0.093 0.000 0.806 125 E CB -0.545 29.197 29.700 0.070 0.000 0.750 125 E HN 0.816 nan 8.360 nan 0.000 0.458 126 H N -1.684 117.411 119.070 0.042 0.000 2.387 126 H HA -0.113 4.443 4.556 0.000 0.000 0.299 126 H C 1.478 176.762 175.328 -0.073 0.000 1.090 126 H CA 1.245 57.288 56.048 -0.009 0.000 1.332 126 H CB -0.035 29.731 29.762 0.007 0.000 1.386 126 H HN 0.253 nan 8.280 nan 0.000 0.516 127 F N 1.003 120.891 119.950 -0.104 0.000 2.259 127 F HA -0.068 4.459 4.527 0.000 0.000 0.298 127 F C 2.645 178.382 175.800 -0.106 0.000 1.088 127 F CA 0.884 58.781 58.000 -0.172 0.000 1.358 127 F CB 0.014 38.896 39.000 -0.197 0.000 1.040 127 F HN 0.025 nan 8.300 nan 0.000 0.505 128 K N -0.200 120.264 120.400 0.107 0.000 1.984 128 K HA -0.159 4.161 4.320 0.000 0.000 0.209 128 K C 2.211 178.827 176.600 0.027 0.000 1.046 128 K CA 1.237 57.556 56.287 0.055 0.000 0.934 128 K CB -0.142 32.386 32.500 0.047 0.000 0.717 128 K HN 0.183 nan 8.250 nan 0.000 0.438 129 Q N 0.163 119.983 119.800 0.034 0.000 2.046 129 Q HA -0.097 4.244 4.340 0.000 0.000 0.200 129 Q C 0.260 176.261 176.000 0.000 0.000 0.975 129 Q CA 1.063 56.883 55.803 0.028 0.000 0.836 129 Q CB 0.096 28.867 28.738 0.055 0.000 0.896 129 Q HN 0.185 nan 8.270 nan 0.000 0.428 130 D N -0.256 120.121 120.400 -0.039 0.000 2.429 130 D HA 0.113 4.753 4.640 0.000 0.000 0.255 130 D C 0.422 176.581 176.300 -0.234 0.000 1.257 130 D CA -0.093 53.850 54.000 -0.095 0.000 0.890 130 D CB 0.696 41.470 40.800 -0.044 0.000 1.267 130 D HN -0.056 nan 8.370 nan 0.000 0.521 131 K N 2.124 122.429 120.400 -0.158 0.000 2.044 131 K HA -0.190 4.130 4.320 0.000 0.000 0.210 131 K C 1.547 178.018 176.600 -0.216 0.000 1.049 131 K CA 1.170 57.360 56.287 -0.162 0.000 0.927 131 K CB 0.119 32.600 32.500 -0.031 0.000 0.713 131 K HN 0.248 nan 8.250 nan 0.000 0.443 132 N N 0.616 119.229 118.700 -0.145 0.000 2.188 132 N HA -0.188 4.552 4.740 0.000 0.000 0.184 132 N C 1.409 176.837 175.510 -0.137 0.000 1.018 132 N CA 1.726 54.707 53.050 -0.115 0.000 0.858 132 N CB -0.119 38.321 38.487 -0.078 0.000 0.989 132 N HN 0.275 nan 8.380 nan 0.000 0.426 133 D N 0.054 120.346 120.400 -0.179 0.000 2.162 133 D HA 0.070 4.710 4.640 0.000 0.000 0.203 133 D C 1.888 178.023 176.300 -0.275 0.000 0.967 133 D CA 1.119 55.036 54.000 -0.137 0.000 0.840 133 D CB -0.089 40.681 40.800 -0.051 0.000 0.972 133 D HN 0.322 nan 8.370 nan 0.000 0.482 134 A N 0.431 122.825 122.820 -0.710 0.000 1.902 134 A HA -0.155 4.165 4.320 0.000 0.000 0.217 134 A C 2.068 179.263 177.584 -0.647 0.000 1.181 134 A CA 1.453 52.838 52.037 -1.086 0.000 0.623 134 A CB -0.599 17.194 19.000 -2.011 0.000 0.818 134 A HN 0.295 nan 8.150 nan 0.000 0.443 135 E N -1.638 118.297 120.200 -0.442 0.000 2.204 135 E HA -0.192 4.158 4.350 0.000 0.000 0.194 135 E C 1.835 178.372 176.600 -0.105 0.000 0.989 135 E CA 1.081 57.386 56.400 -0.158 0.000 0.824 135 E CB -0.200 29.452 29.700 -0.080 0.000 0.756 135 E HN 0.875 nan 8.360 nan 0.000 0.477 136 H N 0.279 119.240 119.070 -0.182 0.000 2.357 136 H HA -0.064 4.492 4.556 0.000 0.000 0.301 136 H C 1.900 177.149 175.328 -0.131 0.000 1.082 136 H CA 1.408 57.383 56.048 -0.123 0.000 1.342 136 H CB -0.055 29.646 29.762 -0.102 0.000 1.389 136 H HN -0.073 nan 8.280 nan 0.000 0.511 137 V N 0.782 120.534 119.914 -0.271 0.000 2.295 137 V HA -0.263 3.857 4.120 0.000 0.000 0.246 137 V C 2.747 178.544 176.094 -0.496 0.000 1.049 137 V CA 1.732 63.745 62.300 -0.478 0.000 1.024 137 V CB -1.314 30.038 31.823 -0.785 0.000 0.648 137 V HN 0.690 nan 8.190 nan 0.000 0.447 138 A N -0.234 122.418 122.820 -0.279 0.000 1.940 138 A HA -0.270 4.050 4.320 0.000 0.000 0.219 138 A C 2.400 180.025 177.584 0.069 0.000 1.176 138 A CA 2.110 54.158 52.037 0.018 0.000 0.631 138 A CB -0.576 18.537 19.000 0.189 0.000 0.814 138 A HN 0.487 nan 8.150 nan 0.000 0.446 139 R N -1.219 119.247 120.500 -0.057 0.000 2.115 139 R HA -0.103 4.237 4.340 0.000 0.000 0.230 139 R C 2.234 178.553 176.300 0.031 0.000 1.111 139 R CA 1.234 57.322 56.100 -0.020 0.000 0.976 139 R CB -0.123 30.134 30.300 -0.070 0.000 0.870 139 R HN 0.462 nan 8.270 nan 0.000 0.445 140 Q N -0.840 118.948 119.800 -0.021 0.000 2.123 140 Q HA -0.144 4.196 4.340 0.000 0.000 0.199 140 Q C 1.628 177.790 176.000 0.269 0.000 0.966 140 Q CA 1.121 56.958 55.803 0.056 0.000 0.845 140 Q CB -0.105 28.619 28.738 -0.023 0.000 0.907 140 Q HN 0.389 nan 8.270 nan 0.000 0.439 141 W N 1.329 122.675 121.300 0.077 0.000 2.388 141 W HA -0.096 4.564 4.660 0.000 0.000 0.294 141 W C 2.051 178.750 176.519 0.300 0.000 1.212 141 W CA 0.918 58.423 57.345 0.266 0.000 1.271 141 W CB -1.156 28.537 29.460 0.387 0.000 1.126 141 W HN 0.293 nan 8.180 nan 0.000 0.535 142 N N 0.631 119.633 118.700 0.503 0.000 2.104 142 N HA -0.215 4.525 4.740 0.000 0.000 0.190 142 N C 1.751 177.378 175.510 0.195 0.000 1.024 142 N CA 1.978 55.265 53.050 0.395 0.000 0.853 142 N CB -0.299 38.428 38.487 0.401 0.000 1.008 142 N HN 0.085 nan 8.380 nan 0.000 0.424 143 K N -0.142 120.338 120.400 0.134 0.000 2.057 143 K HA -0.021 4.299 4.320 0.000 0.000 0.206 143 K C 1.897 178.484 176.600 -0.022 0.000 1.050 143 K CA 1.100 57.414 56.287 0.045 0.000 0.935 143 K CB -0.078 32.437 32.500 0.024 0.000 0.715 143 K HN 0.217 nan 8.250 nan 0.000 0.439 144 I N -0.323 120.199 120.570 -0.080 0.000 2.163 144 I HA -0.253 3.917 4.170 0.000 0.000 0.240 144 I C 1.616 177.543 176.117 -0.317 0.000 1.081 144 I CA 1.287 62.406 61.300 -0.303 0.000 1.353 144 I CB -0.121 37.513 38.000 -0.610 0.000 1.054 144 I HN 0.166 nan 8.210 nan 0.000 0.407 145 Y N -0.264 120.027 120.300 -0.016 0.000 2.509 145 Y HA 0.314 4.864 4.550 0.000 0.000 0.270 145 Y C 1.967 177.807 175.900 -0.100 0.000 1.103 145 Y CA 0.398 58.471 58.100 -0.045 0.000 1.278 145 Y CB -0.016 38.439 38.460 -0.009 0.000 1.087 145 Y HN 0.029 nan 8.280 nan 0.000 0.542 146 A N 0.149 122.969 122.820 -0.000 0.000 2.535 146 A HA 0.205 4.525 4.320 0.000 0.000 0.273 146 A C 0.191 177.707 177.584 -0.113 0.000 1.267 146 A CA -0.446 51.460 52.037 -0.218 0.000 0.940 146 A CB -1.213 17.424 19.000 -0.605 0.000 1.101 146 A HN 0.476 nan 8.150 nan 0.000 0.521 147 N N -0.760 117.912 118.700 -0.046 0.000 2.381 147 N HA 0.087 4.827 4.740 0.000 0.000 0.254 147 N C 0.284 175.780 175.510 -0.024 0.000 1.264 147 N CA -0.406 52.630 53.050 -0.024 0.000 0.942 147 N CB 0.356 38.832 38.487 -0.018 0.000 1.190 147 N HN -0.034 nan 8.380 nan 0.000 0.495 148 N N -0.570 118.124 118.700 -0.011 0.000 2.412 148 N HA 0.049 4.789 4.740 0.000 0.000 0.184 148 N C -0.546 174.959 175.510 -0.007 0.000 1.101 148 N CA 0.151 53.197 53.050 -0.007 0.000 0.881 148 N CB -0.447 38.041 38.487 0.003 0.000 0.969 148 N HN 0.514 nan 8.380 nan 0.000 0.459 149 N N 0.000 118.693 118.700 -0.011 0.000 1.763 149 N HA 0.000 4.740 4.740 0.000 0.000 0.220 149 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 149 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 149 N HN 0.000 nan 8.380 nan 0.000 0.667