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 3ias_1_9 DATA FIRST_RESID 26 DATA SEQUENCE YPDAPVALKP RFHGRHVLTR HPNGLEKCIG CSLCAAACPA YAIYVEPAEN DATA SEQUENCE DPENPVSAGE RYAKVYEINM LRCIFCGLCE EACPTGAIVL GYDFEMADYE DATA SEQUENCE YSDLVYGKED MLVDVVGTKP QRREAKRTGK PVKVGYVVPY VRPELEGFKA DATA SEQUENCE PTEG 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 26 Y HA 0.000 nan 4.550 nan 0.000 0.201 26 Y C 0.000 175.911 175.900 0.019 0.000 1.272 26 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 26 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 27 P HA 0.097 nan 4.420 nan 0.000 0.252 27 P C 0.777 178.144 177.300 0.112 0.000 1.265 27 P CA 1.029 64.206 63.100 0.128 0.000 0.775 27 P CB 0.471 32.222 31.700 0.085 0.000 1.128 28 D N -0.557 119.943 120.400 0.166 0.000 2.338 28 D HA 0.118 4.758 4.640 -0.001 0.000 0.208 28 D C 0.692 177.068 176.300 0.126 0.000 0.997 28 D CA 0.451 54.531 54.000 0.132 0.000 0.880 28 D CB 0.412 41.291 40.800 0.132 0.000 0.980 28 D HN 0.054 nan 8.370 nan 0.000 0.509 29 A N 2.388 125.309 122.820 0.169 0.000 2.310 29 A HA 0.493 4.813 4.320 -0.001 0.000 0.304 29 A C -2.428 175.126 177.584 -0.050 0.000 1.231 29 A CA -1.253 50.781 52.037 -0.004 0.000 0.799 29 A CB 0.972 19.867 19.000 -0.175 0.000 1.162 29 A HN -0.165 nan 8.150 nan 0.000 0.486 30 P HA 0.028 nan 4.420 nan 0.000 0.266 30 P C -0.030 177.255 177.300 -0.026 0.000 1.180 30 P CA 0.252 63.342 63.100 -0.017 0.000 0.765 30 P CB 0.448 32.118 31.700 -0.050 0.000 0.806 31 V N 2.049 121.991 119.914 0.046 0.000 2.649 31 V HA 0.329 4.448 4.120 -0.001 0.000 0.292 31 V C 0.855 176.936 176.094 -0.021 0.000 1.055 31 V CA -0.201 62.099 62.300 0.001 0.000 1.023 31 V CB 0.918 32.754 31.823 0.020 0.000 0.992 31 V HN 0.731 nan 8.190 nan 0.000 0.480 32 A N 6.487 129.253 122.820 -0.091 0.000 2.341 32 A HA 0.737 5.056 4.320 -0.001 0.000 0.326 32 A C -0.597 176.887 177.584 -0.168 0.000 1.402 32 A CA -0.441 51.529 52.037 -0.111 0.000 0.957 32 A CB -0.184 18.750 19.000 -0.112 0.000 1.151 32 A HN 0.686 nan 8.150 nan 0.000 0.533 33 L N 1.696 122.789 121.223 -0.215 0.000 2.399 33 L HA 0.479 4.818 4.340 -0.001 0.000 0.265 33 L C 0.578 177.330 176.870 -0.196 0.000 1.089 33 L CA -0.768 53.899 54.840 -0.288 0.000 0.802 33 L CB 0.293 42.049 42.059 -0.506 0.000 1.180 33 L HN 0.389 nan 8.230 nan 0.000 0.454 34 K N 1.841 122.179 120.400 -0.102 0.000 2.138 34 K HA 0.216 4.535 4.320 -0.001 0.000 0.251 34 K C -1.614 174.988 176.600 0.004 0.000 1.015 34 K CA -1.867 54.384 56.287 -0.060 0.000 0.917 34 K CB 0.243 32.745 32.500 0.003 0.000 1.021 34 K HN 0.337 nan 8.250 nan 0.000 0.485 35 P HA -0.110 nan 4.420 nan 0.000 0.218 35 P C 0.824 178.338 177.300 0.358 0.000 1.149 35 P CA 1.338 64.490 63.100 0.085 0.000 0.817 35 P CB 0.324 32.030 31.700 0.010 0.000 0.785 36 R N -1.800 118.856 120.500 0.260 0.000 2.310 36 R HA 0.160 4.500 4.340 -0.001 0.000 0.202 36 R C 0.727 177.210 176.300 0.306 0.000 0.933 36 R CA -0.427 55.820 56.100 0.246 0.000 1.054 36 R CB -1.043 29.359 30.300 0.169 0.000 0.985 36 R HN 0.056 nan 8.270 nan 0.000 0.489 37 F N 1.073 121.159 119.950 0.226 0.000 2.628 37 F HA -0.101 4.426 4.527 -0.000 0.000 0.362 37 F C 0.248 176.199 175.800 0.252 0.000 1.148 37 F CA 0.473 58.590 58.000 0.194 0.000 1.352 37 F CB 0.408 39.506 39.000 0.163 0.000 1.081 37 F HN 0.164 nan 8.300 nan 0.000 0.605 38 H N 4.911 123.324 119.070 -1.095 0.000 2.908 38 H HA 0.339 4.895 4.556 -0.000 0.000 0.269 38 H C 0.537 175.350 175.328 -0.858 0.000 1.303 38 H CA -0.316 55.264 56.048 -0.781 0.000 1.341 38 H CB -0.034 29.441 29.762 -0.477 0.000 1.519 38 H HN 0.789 nan 8.280 nan 0.000 0.505 39 G N 1.763 110.393 108.800 -0.283 0.000 2.932 39 G HA2 0.212 4.172 3.960 -0.001 0.000 0.283 39 G HA3 0.212 4.172 3.960 -0.001 0.000 0.283 39 G C -0.457 174.503 174.900 0.100 0.000 1.336 39 G CA -1.067 44.076 45.100 0.071 0.000 1.056 39 G HN 0.565 nan 8.290 nan 0.000 0.522 40 R N 0.147 120.776 120.500 0.214 0.000 2.474 40 R HA -0.093 4.247 4.340 -0.001 0.000 0.290 40 R C -0.430 175.891 176.300 0.035 0.000 0.918 40 R CA 0.027 56.232 56.100 0.176 0.000 1.130 40 R CB -0.240 30.142 30.300 0.137 0.000 0.881 40 R HN 0.615 nan 8.270 nan 0.000 0.416 41 H N 1.809 120.798 119.070 -0.135 0.000 3.001 41 H HA 0.098 4.654 4.556 -0.000 0.000 0.334 41 H C 0.162 175.407 175.328 -0.138 0.000 1.034 41 H CA 0.248 56.201 56.048 -0.159 0.000 1.420 41 H CB 0.663 30.350 29.762 -0.124 0.000 1.405 41 H HN 0.467 nan 8.280 nan 0.000 0.593 42 V N 2.422 122.268 119.914 -0.113 0.000 2.604 42 V HA 0.462 4.582 4.120 -0.001 0.000 0.305 42 V C -0.533 175.488 176.094 -0.122 0.000 1.043 42 V CA -1.051 61.154 62.300 -0.158 0.000 0.888 42 V CB 1.729 33.312 31.823 -0.400 0.000 0.995 42 V HN 0.585 nan 8.190 nan 0.000 0.429 43 L N 5.347 126.514 121.223 -0.094 0.000 2.264 43 L HA 0.558 4.898 4.340 -0.001 0.000 0.289 43 L C 0.751 177.553 176.870 -0.112 0.000 1.044 43 L CA -0.218 54.539 54.840 -0.139 0.000 0.807 43 L CB 1.749 43.702 42.059 -0.177 0.000 1.192 43 L HN 1.002 nan 8.230 nan 0.000 0.425 44 T N 1.012 115.486 114.554 -0.133 0.000 2.927 44 T HA 0.640 4.989 4.350 -0.001 0.000 0.281 44 T C 0.006 174.614 174.700 -0.154 0.000 0.998 44 T CA -0.927 61.104 62.100 -0.116 0.000 1.019 44 T CB 1.945 70.739 68.868 -0.125 0.000 1.061 44 T HN 0.505 nan 8.240 nan 0.000 0.518 45 R N -0.048 120.374 120.500 -0.129 0.000 2.854 45 R HA 0.456 4.796 4.340 -0.001 0.000 0.271 45 R C -0.040 176.152 176.300 -0.181 0.000 0.996 45 R CA -1.041 54.966 56.100 -0.155 0.000 0.961 45 R CB 1.116 31.388 30.300 -0.047 0.000 1.182 45 R HN 0.694 nan 8.270 nan 0.000 0.479 46 H N 0.660 119.727 119.070 -0.005 0.000 2.597 46 H HA 0.075 4.630 4.556 -0.000 0.000 0.370 46 H C -1.589 173.741 175.328 0.003 0.000 1.281 46 H CA -1.752 54.295 56.048 -0.001 0.000 1.422 46 H CB 0.470 30.230 29.762 -0.004 0.000 1.524 46 H HN 0.344 nan 8.280 nan 0.000 0.607 47 P HA -0.074 nan 4.420 nan 0.000 0.222 47 P C 0.616 177.954 177.300 0.064 0.000 1.147 47 P CA 0.998 64.144 63.100 0.076 0.000 0.790 47 P CB 0.222 31.957 31.700 0.059 0.000 0.780 48 N N -0.992 117.756 118.700 0.080 0.000 2.520 48 N HA 0.021 4.761 4.740 -0.001 0.000 0.185 48 N C 1.475 177.012 175.510 0.045 0.000 1.068 48 N CA 1.452 54.530 53.050 0.046 0.000 0.911 48 N CB -0.619 37.881 38.487 0.022 0.000 0.961 48 N HN 0.184 nan 8.380 nan 0.000 0.446 49 G N -1.483 107.353 108.800 0.060 0.000 2.213 49 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.236 49 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.236 49 G C -0.148 174.775 174.900 0.037 0.000 0.991 49 G CA -0.336 44.786 45.100 0.037 0.000 0.629 49 G HN 0.113 nan 8.290 nan 0.000 0.517 50 L N 1.788 123.058 121.223 0.078 0.000 2.461 50 L HA 0.303 4.643 4.340 -0.001 0.000 0.272 50 L C 0.972 177.891 176.870 0.081 0.000 1.197 50 L CA 0.287 55.184 54.840 0.095 0.000 0.836 50 L CB 0.118 42.277 42.059 0.166 0.000 1.105 50 L HN 0.366 nan 8.230 nan 0.000 0.477 51 E N 2.788 122.999 120.200 0.019 0.000 2.344 51 E HA 0.023 4.373 4.350 -0.001 0.000 0.270 51 E C 0.451 177.027 176.600 -0.041 0.000 1.021 51 E CA -0.291 56.085 56.400 -0.040 0.000 0.887 51 E CB 0.950 30.619 29.700 -0.052 0.000 0.997 51 E HN 0.389 nan 8.360 nan 0.000 0.429 52 K N 0.898 121.169 120.400 -0.214 0.000 2.209 52 K HA -0.085 4.235 4.320 -0.001 0.000 0.204 52 K C 0.933 177.502 176.600 -0.052 0.000 1.048 52 K CA 0.403 56.511 56.287 -0.298 0.000 0.940 52 K CB 0.020 32.240 32.500 -0.467 0.000 0.729 52 K HN 0.468 nan 8.250 nan 0.000 0.451 53 C N 1.981 121.238 119.300 -0.072 0.000 2.576 53 C HA 0.231 4.691 4.460 -0.001 0.000 0.401 53 C C 1.224 176.231 174.990 0.028 0.000 1.314 53 C CA -0.849 58.137 59.018 -0.053 0.000 1.855 53 C CB -0.911 26.741 27.740 -0.147 0.000 2.537 53 C HN 0.434 nan 8.230 nan 0.000 0.578 54 I N 3.991 124.586 120.570 0.042 0.000 3.856 54 I HA 0.389 4.559 4.170 -0.001 0.000 0.333 54 I C 1.236 177.388 176.117 0.058 0.000 1.525 54 I CA 0.188 61.531 61.300 0.071 0.000 1.173 54 I CB -0.686 37.350 38.000 0.061 0.000 1.175 54 I HN 0.877 nan 8.210 nan 0.000 0.424 55 G N 2.454 111.290 108.800 0.060 0.000 2.371 55 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.299 55 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.299 55 G C 0.698 175.618 174.900 0.034 0.000 1.014 55 G CA 0.486 45.620 45.100 0.056 0.000 1.097 55 G HN 0.896 nan 8.290 nan 0.000 0.512 56 C N -2.177 117.147 119.300 0.040 0.000 2.674 56 C HA 0.648 5.108 4.460 -0.001 0.000 0.276 56 C C 2.106 177.107 174.990 0.019 0.000 1.300 56 C CA 0.863 59.894 59.018 0.023 0.000 1.732 56 C CB 0.115 27.868 27.740 0.021 0.000 2.076 56 C HN 2.071 nan 8.230 nan 0.000 0.548 57 S N -0.559 115.167 115.700 0.042 0.000 3.228 57 S HA -0.158 4.312 4.470 -0.001 0.000 0.282 57 S C 0.638 175.244 174.600 0.011 0.000 1.286 57 S CA 0.788 59.001 58.200 0.021 0.000 1.066 57 S CB -1.798 61.383 63.200 -0.030 0.000 1.277 57 S HN 0.641 nan 8.310 nan 0.000 0.661 58 L N 1.780 123.017 121.223 0.023 0.000 2.017 58 L HA -0.067 4.273 4.340 -0.001 0.000 0.208 58 L C 2.967 179.848 176.870 0.018 0.000 1.073 58 L CA 2.496 57.345 54.840 0.015 0.000 0.745 58 L CB -1.896 40.171 42.059 0.014 0.000 0.894 58 L HN 0.914 nan 8.230 nan 0.000 0.432 59 C N -1.585 117.739 119.300 0.040 0.000 2.398 59 C HA -0.193 4.267 4.460 -0.001 0.000 0.276 59 C C 2.846 177.841 174.990 0.008 0.000 1.222 59 C CA 0.346 59.387 59.018 0.038 0.000 1.746 59 C CB -1.806 25.995 27.740 0.100 0.000 2.039 59 C HN 0.505 nan 8.230 nan 0.000 0.470 60 A N 1.450 124.269 122.820 -0.002 0.000 1.933 60 A HA 0.238 4.557 4.320 -0.001 0.000 0.218 60 A C 2.525 180.113 177.584 0.005 0.000 1.175 60 A CA 2.272 54.291 52.037 -0.031 0.000 0.628 60 A CB -1.165 17.790 19.000 -0.074 0.000 0.814 60 A HN 1.025 nan 8.150 nan 0.000 0.444 61 A N -0.649 122.175 122.820 0.006 0.000 2.067 61 A HA 0.282 4.602 4.320 -0.001 0.000 0.219 61 A C 2.134 179.740 177.584 0.037 0.000 1.158 61 A CA 1.668 53.721 52.037 0.026 0.000 0.661 61 A CB -0.529 18.475 19.000 0.007 0.000 0.801 61 A HN 1.044 nan 8.150 nan 0.000 0.452 62 A N -1.934 120.891 122.820 0.008 0.000 2.308 62 A HA 0.269 4.589 4.320 -0.001 0.000 0.217 62 A C 0.943 178.498 177.584 -0.048 0.000 1.216 62 A CA 0.252 52.282 52.037 -0.011 0.000 0.864 62 A CB -0.839 18.152 19.000 -0.014 0.000 0.902 62 A HN 0.525 nan 8.150 nan 0.000 0.499 63 C N 2.281 121.543 119.300 -0.062 0.000 2.576 63 C HA 0.377 4.837 4.460 -0.001 0.000 0.401 63 C C -0.478 174.331 174.990 -0.302 0.000 1.314 63 C CA -1.168 57.767 59.018 -0.137 0.000 1.855 63 C CB 0.402 28.075 27.740 -0.111 0.000 2.537 63 C HN 0.480 nan 8.230 nan 0.000 0.578 64 P HA 0.053 nan 4.420 nan 0.000 0.236 64 P C 0.426 177.402 177.300 -0.539 0.000 1.177 64 P CA 1.058 63.930 63.100 -0.380 0.000 0.773 64 P CB 0.226 31.811 31.700 -0.192 0.000 0.878 65 A N -1.585 120.961 122.820 -0.456 0.000 2.571 65 A HA 0.286 4.605 4.320 -0.001 0.000 0.274 65 A C -0.347 177.114 177.584 -0.204 0.000 1.196 65 A CA -0.552 51.299 52.037 -0.310 0.000 0.957 65 A CB -0.618 18.305 19.000 -0.130 0.000 1.150 65 A HN -0.085 nan 8.150 nan 0.000 0.539 66 Y N -2.131 118.154 120.300 -0.026 0.000 3.037 66 Y HA -0.303 4.247 4.550 -0.000 0.000 0.204 66 Y C 1.359 177.240 175.900 -0.032 0.000 1.275 66 Y CA 0.254 58.336 58.100 -0.030 0.000 1.066 66 Y CB -2.225 36.226 38.460 -0.015 0.000 1.305 66 Y HN 0.478 nan 8.280 nan 0.000 0.499 67 A N -0.653 122.171 122.820 0.007 0.000 2.348 67 A HA 0.521 4.840 4.320 -0.001 0.000 0.224 67 A C 0.605 178.134 177.584 -0.093 0.000 1.227 67 A CA 0.107 52.118 52.037 -0.043 0.000 0.885 67 A CB 0.402 19.337 19.000 -0.108 0.000 0.933 67 A HN 0.397 nan 8.150 nan 0.000 0.506 68 I N -0.755 119.764 120.570 -0.085 0.000 2.509 68 I HA 0.370 4.540 4.170 -0.001 0.000 0.293 68 I C -1.198 174.870 176.117 -0.083 0.000 1.020 68 I CA -0.876 60.324 61.300 -0.168 0.000 1.088 68 I CB 1.871 39.719 38.000 -0.252 0.000 1.267 68 I HN 0.189 nan 8.210 nan 0.000 0.430 69 Y N 5.999 126.176 120.300 -0.205 0.000 2.350 69 Y HA 0.648 5.197 4.550 -0.001 0.000 0.338 69 Y C -1.066 174.741 175.900 -0.155 0.000 0.961 69 Y CA -0.756 57.265 58.100 -0.131 0.000 1.100 69 Y CB 1.620 40.031 38.460 -0.082 0.000 1.179 69 Y HN 0.216 nan 8.280 nan 0.000 0.454 70 V N 5.991 125.854 119.914 -0.086 0.000 2.483 70 V HA 0.366 4.486 4.120 -0.001 0.000 0.297 70 V C -0.829 175.307 176.094 0.070 0.000 1.027 70 V CA -0.995 61.337 62.300 0.054 0.000 0.855 70 V CB 1.731 33.580 31.823 0.043 0.000 0.995 70 V HN 0.708 nan 8.190 nan 0.000 0.424 71 E N 6.953 127.262 120.200 0.182 0.000 2.113 71 E HA 0.408 4.758 4.350 -0.001 0.000 0.273 71 E C -2.504 174.118 176.600 0.037 0.000 0.924 71 E CA -1.640 54.835 56.400 0.125 0.000 0.764 71 E CB 2.558 32.354 29.700 0.160 0.000 1.104 71 E HN 0.472 nan 8.360 nan 0.000 0.406 72 P HA 0.481 nan 4.420 nan 0.000 0.281 72 P C -1.231 175.938 177.300 -0.218 0.000 1.281 72 P CA -0.438 62.595 63.100 -0.112 0.000 0.811 72 P CB 1.500 33.153 31.700 -0.079 0.000 1.154 73 A N -0.677 121.896 122.820 -0.411 0.000 2.601 73 A HA 0.403 4.723 4.320 -0.001 0.000 0.291 73 A C -1.151 176.157 177.584 -0.460 0.000 1.075 73 A CA -0.625 51.137 52.037 -0.457 0.000 0.671 73 A CB 0.640 19.287 19.000 -0.588 0.000 1.277 73 A HN 0.511 nan 8.150 nan 0.000 0.417 74 E N 1.093 121.167 120.200 -0.210 0.000 2.289 74 E HA 0.209 4.559 4.350 -0.001 0.000 0.278 74 E C -0.147 176.518 176.600 0.109 0.000 1.032 74 E CA -0.543 55.827 56.400 -0.049 0.000 0.854 74 E CB 0.488 30.184 29.700 -0.008 0.000 1.046 74 E HN 0.588 nan 8.360 nan 0.000 0.409 75 N N 2.418 121.244 118.700 0.208 0.000 2.381 75 N HA -0.048 4.692 4.740 -0.001 0.000 0.241 75 N C -0.803 174.804 175.510 0.162 0.000 1.279 75 N CA 0.381 53.606 53.050 0.292 0.000 0.896 75 N CB 0.649 39.255 38.487 0.199 0.000 1.118 75 N HN 0.486 nan 8.380 nan 0.000 0.438 76 D N 0.991 121.464 120.400 0.121 0.000 2.441 76 D HA 0.288 4.928 4.640 -0.001 0.000 0.231 76 D C -1.886 174.439 176.300 0.041 0.000 1.073 76 D CA -2.018 52.024 54.000 0.070 0.000 0.850 76 D CB 1.310 42.145 40.800 0.058 0.000 1.062 76 D HN 0.158 nan 8.370 nan 0.000 0.524 77 P HA -0.148 nan 4.420 nan 0.000 0.218 77 P C 0.979 178.287 177.300 0.015 0.000 1.146 77 P CA 0.979 64.093 63.100 0.024 0.000 0.813 77 P CB 0.614 32.326 31.700 0.021 0.000 0.778 78 E N -0.639 119.569 120.200 0.014 0.000 2.016 78 E HA -0.091 4.259 4.350 -0.001 0.000 0.190 78 E C 0.741 177.342 176.600 0.002 0.000 0.985 78 E CA 0.932 57.337 56.400 0.008 0.000 0.802 78 E CB -0.439 29.266 29.700 0.009 0.000 0.762 78 E HN -0.014 nan 8.360 nan 0.000 0.448 79 N N 1.001 119.702 118.700 0.001 0.000 2.816 79 N HA 0.188 4.928 4.740 -0.001 0.000 0.236 79 N C -2.651 172.842 175.510 -0.028 0.000 1.076 79 N CA -2.064 50.978 53.050 -0.014 0.000 0.902 79 N CB 0.953 39.431 38.487 -0.015 0.000 1.149 79 N HN 0.006 nan 8.380 nan 0.000 0.506 80 P HA 0.083 nan 4.420 nan 0.000 0.288 80 P C -0.018 177.218 177.300 -0.107 0.000 1.291 80 P CA -0.203 62.874 63.100 -0.037 0.000 0.766 80 P CB 1.435 33.125 31.700 -0.017 0.000 1.242 81 V N -2.620 117.215 119.914 -0.131 0.000 3.273 81 V HA 0.054 4.174 4.120 -0.001 0.000 0.208 81 V C 0.906 176.947 176.094 -0.089 0.000 1.464 81 V CA 0.989 63.157 62.300 -0.220 0.000 1.270 81 V CB 0.147 31.602 31.823 -0.614 0.000 1.161 81 V HN 0.794 nan 8.190 nan 0.000 0.512 82 S N -0.315 115.377 115.700 -0.013 0.000 2.745 82 S HA 0.828 5.297 4.470 -0.001 0.000 0.306 82 S C 0.729 175.366 174.600 0.062 0.000 1.137 82 S CA 0.181 58.419 58.200 0.063 0.000 0.900 82 S CB 1.939 65.207 63.200 0.112 0.000 1.176 82 S HN 0.461 nan 8.310 nan 0.000 0.520 83 A N 0.715 123.575 122.820 0.065 0.000 1.930 83 A HA 0.452 4.771 4.320 -0.001 0.000 0.215 83 A C 1.450 179.053 177.584 0.033 0.000 1.176 83 A CA 0.968 53.019 52.037 0.023 0.000 0.632 83 A CB -1.524 17.461 19.000 -0.026 0.000 0.819 83 A HN 1.182 nan 8.150 nan 0.000 0.445 84 G N -0.209 108.622 108.800 0.052 0.000 2.527 84 G HA2 0.202 4.162 3.960 -0.001 0.000 0.279 84 G HA3 0.202 4.162 3.960 -0.001 0.000 0.279 84 G C 0.487 175.419 174.900 0.054 0.000 1.374 84 G CA 0.322 45.450 45.100 0.046 0.000 1.053 84 G HN 0.575 nan 8.290 nan 0.000 0.539 85 E N -1.314 118.913 120.200 0.045 0.000 2.489 85 E HA 0.107 4.457 4.350 -0.001 0.000 0.193 85 E C 1.037 177.673 176.600 0.060 0.000 1.057 85 E CA -0.003 56.426 56.400 0.048 0.000 0.866 85 E CB 0.418 30.135 29.700 0.028 0.000 0.916 85 E HN 0.321 nan 8.360 nan 0.000 0.500 86 R N 0.730 121.270 120.500 0.067 0.000 2.628 86 R HA 0.337 4.676 4.340 -0.001 0.000 0.288 86 R C -1.729 174.639 176.300 0.114 0.000 0.980 86 R CA -0.744 55.379 56.100 0.039 0.000 0.891 86 R CB 1.348 31.649 30.300 0.002 0.000 1.188 86 R HN 0.084 nan 8.270 nan 0.000 0.450 87 Y N 0.316 120.629 120.300 0.021 0.000 2.669 87 Y HA 0.761 5.310 4.550 -0.001 0.000 0.335 87 Y C -1.528 174.391 175.900 0.032 0.000 1.116 87 Y CA -1.302 56.810 58.100 0.021 0.000 1.081 87 Y CB 1.321 39.791 38.460 0.018 0.000 1.297 87 Y HN 0.581 nan 8.280 nan 0.000 0.484 88 A N 2.823 125.816 122.820 0.289 0.000 2.506 88 A HA 0.298 4.617 4.320 -0.001 0.000 0.320 88 A C 1.057 178.809 177.584 0.281 0.000 1.424 88 A CA -0.511 51.636 52.037 0.182 0.000 1.044 88 A CB 0.012 19.122 19.000 0.184 0.000 1.140 88 A HN 0.920 nan 8.150 nan 0.000 0.538 89 K N 1.944 122.373 120.400 0.048 0.000 2.002 89 K HA -0.034 4.286 4.320 -0.001 0.000 0.209 89 K C 0.047 176.760 176.600 0.189 0.000 1.048 89 K CA 1.514 57.902 56.287 0.169 0.000 0.930 89 K CB 0.015 32.514 32.500 -0.003 0.000 0.714 89 K HN 0.476 nan 8.250 nan 0.000 0.438 90 V N 0.919 120.927 119.914 0.157 0.000 2.487 90 V HA 0.242 4.361 4.120 -0.001 0.000 0.298 90 V C -1.477 174.758 176.094 0.236 0.000 1.028 90 V CA -0.837 61.563 62.300 0.166 0.000 0.860 90 V CB 1.298 33.191 31.823 0.118 0.000 0.991 90 V HN 0.160 nan 8.190 nan 0.000 0.427 91 Y N 3.779 124.129 120.300 0.085 0.000 2.333 91 Y HA 0.561 5.110 4.550 -0.001 0.000 0.324 91 Y C -0.164 175.770 175.900 0.058 0.000 1.033 91 Y CA -0.347 57.797 58.100 0.073 0.000 1.224 91 Y CB 1.360 39.853 38.460 0.055 0.000 1.120 91 Y HN 0.708 nan 8.280 nan 0.000 0.457 92 E N 6.731 126.810 120.200 -0.201 0.000 2.248 92 E HA 0.565 4.915 4.350 -0.001 0.000 0.267 92 E C -1.252 175.202 176.600 -0.243 0.000 0.877 92 E CA -0.884 55.441 56.400 -0.124 0.000 0.759 92 E CB 2.797 32.476 29.700 -0.036 0.000 1.182 92 E HN 0.518 nan 8.360 nan 0.000 0.418 93 I N 2.390 122.852 120.570 -0.180 0.000 2.439 93 I HA 0.168 4.337 4.170 -0.001 0.000 0.283 93 I C -0.132 175.890 176.117 -0.159 0.000 1.023 93 I CA -0.624 60.521 61.300 -0.259 0.000 1.100 93 I CB 1.476 39.206 38.000 -0.450 0.000 1.238 93 I HN 0.465 nan 8.210 nan 0.000 0.445 94 N N 7.462 126.090 118.700 -0.120 0.000 2.498 94 N HA 0.038 4.778 4.740 -0.001 0.000 0.277 94 N C 1.040 176.482 175.510 -0.115 0.000 1.208 94 N CA -0.354 52.656 53.050 -0.068 0.000 1.029 94 N CB 0.613 39.096 38.487 -0.007 0.000 1.403 94 N HN 0.584 nan 8.380 nan 0.000 0.500 95 M N 2.337 121.860 119.600 -0.128 0.000 2.617 95 M HA -0.157 4.322 4.480 -0.001 0.000 0.258 95 M C 1.480 177.766 176.300 -0.022 0.000 1.067 95 M CA 0.841 56.065 55.300 -0.126 0.000 1.057 95 M CB -0.435 32.045 32.600 -0.199 0.000 1.397 95 M HN 0.597 nan 8.290 nan 0.000 0.499 96 L N -1.337 119.832 121.223 -0.091 0.000 2.130 96 L HA -0.113 4.227 4.340 -0.001 0.000 0.200 96 L C 2.543 179.406 176.870 -0.012 0.000 1.075 96 L CA 0.649 55.435 54.840 -0.090 0.000 0.768 96 L CB -0.473 41.411 42.059 -0.292 0.000 0.933 96 L HN 0.115 nan 8.230 nan 0.000 0.451 97 R N 0.102 120.591 120.500 -0.019 0.000 2.096 97 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 97 R C 1.088 177.387 176.300 -0.001 0.000 1.127 97 R CA 0.400 56.506 56.100 0.011 0.000 0.968 97 R CB -0.857 29.454 30.300 0.019 0.000 0.861 97 R HN 0.343 nan 8.270 nan 0.000 0.440 98 C N 0.358 119.632 119.300 -0.043 0.000 2.596 98 C HA 0.026 4.485 4.460 -0.001 0.000 0.414 98 C C 1.708 176.747 174.990 0.082 0.000 1.396 98 C CA -0.598 58.347 59.018 -0.120 0.000 1.698 98 C CB -0.797 26.708 27.740 -0.393 0.000 2.572 98 C HN 0.508 nan 8.230 nan 0.000 0.604 99 I N 5.257 125.867 120.570 0.066 0.000 3.860 99 I HA 0.358 4.527 4.170 -0.001 0.000 0.319 99 I C 0.352 176.692 176.117 0.371 0.000 1.279 99 I CA 0.185 61.605 61.300 0.200 0.000 1.220 99 I CB -0.412 37.624 38.000 0.061 0.000 1.027 99 I HN 0.785 nan 8.210 nan 0.000 0.428 100 F N -0.631 119.314 119.950 -0.009 0.000 2.576 100 F HA -0.295 4.232 4.527 0.000 0.000 0.316 100 F C 1.412 177.251 175.800 0.065 0.000 1.063 100 F CA 0.414 58.404 58.000 -0.017 0.000 1.093 100 F CB -2.150 36.821 39.000 -0.048 0.000 1.399 100 F HN 0.175 nan 8.300 nan 0.000 0.819 101 C N -1.576 117.780 119.300 0.093 0.000 2.609 101 C HA 0.584 5.044 4.460 -0.001 0.000 0.305 101 C C 2.069 177.080 174.990 0.034 0.000 1.319 101 C CA 0.134 59.210 59.018 0.097 0.000 1.793 101 C CB 0.115 27.862 27.740 0.012 0.000 2.260 101 C HN 1.663 nan 8.230 nan 0.000 0.535 102 G N 1.371 110.074 108.800 -0.160 0.000 2.198 102 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.257 102 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.257 102 G C 0.466 175.284 174.900 -0.137 0.000 1.042 102 G CA 0.554 45.485 45.100 -0.281 0.000 0.791 102 G HN 0.559 nan 8.290 nan 0.000 0.502 103 L N -0.344 120.828 121.223 -0.086 0.000 2.179 103 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 103 L C 3.264 180.101 176.870 -0.055 0.000 1.096 103 L CA 1.835 56.640 54.840 -0.057 0.000 0.779 103 L CB -0.439 41.590 42.059 -0.049 0.000 0.922 103 L HN 0.754 nan 8.230 nan 0.000 0.443 104 C N -1.707 117.558 119.300 -0.059 0.000 2.453 104 C HA -0.137 4.322 4.460 -0.001 0.000 0.277 104 C C 2.519 177.488 174.990 -0.034 0.000 1.262 104 C CA 0.500 59.502 59.018 -0.027 0.000 1.718 104 C CB -1.050 26.696 27.740 0.010 0.000 2.031 104 C HN 0.584 nan 8.230 nan 0.000 0.480 105 E N 1.609 121.761 120.200 -0.080 0.000 2.130 105 E HA -0.317 4.033 4.350 -0.001 0.000 0.196 105 E C 2.197 178.755 176.600 -0.070 0.000 0.998 105 E CA 1.814 58.156 56.400 -0.096 0.000 0.806 105 E CB -0.270 29.327 29.700 -0.173 0.000 0.738 105 E HN 0.834 nan 8.360 nan 0.000 0.459 106 E N -0.269 119.892 120.200 -0.065 0.000 2.046 106 E HA -0.147 4.203 4.350 -0.001 0.000 0.190 106 E C 1.930 178.514 176.600 -0.028 0.000 0.982 106 E CA 1.056 57.430 56.400 -0.044 0.000 0.800 106 E CB -0.166 29.511 29.700 -0.038 0.000 0.756 106 E HN 0.314 nan 8.360 nan 0.000 0.449 107 A N 0.750 123.556 122.820 -0.023 0.000 1.969 107 A HA -0.085 4.235 4.320 -0.001 0.000 0.218 107 A C 1.391 178.970 177.584 -0.007 0.000 1.169 107 A CA 0.638 52.668 52.037 -0.012 0.000 0.635 107 A CB -0.878 18.117 19.000 -0.008 0.000 0.810 107 A HN 0.504 nan 8.150 nan 0.000 0.445 108 C N 1.906 121.201 119.300 -0.009 0.000 2.465 108 C HA 0.182 4.642 4.460 -0.001 0.000 0.402 108 C C -0.628 174.358 174.990 -0.008 0.000 1.448 108 C CA -0.206 58.808 59.018 -0.006 0.000 1.589 108 C CB 0.097 27.826 27.740 -0.018 0.000 2.535 108 C HN 0.505 nan 8.230 nan 0.000 0.600 109 P HA 0.130 nan 4.420 nan 0.000 0.268 109 P C 0.655 177.961 177.300 0.010 0.000 1.329 109 P CA 0.686 63.788 63.100 0.004 0.000 0.899 109 P CB 0.123 31.828 31.700 0.008 0.000 1.378 110 T N -6.115 108.442 114.554 0.004 0.000 2.958 110 T HA 0.375 4.725 4.350 -0.001 0.000 0.256 110 T C 1.387 176.080 174.700 -0.013 0.000 0.983 110 T CA 0.594 62.703 62.100 0.015 0.000 0.924 110 T CB -0.373 68.506 68.868 0.019 0.000 1.136 110 T HN 0.101 nan 8.240 nan 0.000 0.506 111 G N 1.355 110.134 108.800 -0.035 0.000 2.160 111 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.244 111 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.244 111 G C 0.954 175.796 174.900 -0.096 0.000 1.022 111 G CA 0.219 45.285 45.100 -0.058 0.000 0.741 111 G HN 0.954 nan 8.290 nan 0.000 0.508 112 A N -0.651 122.107 122.820 -0.104 0.000 1.840 112 A HA 0.460 4.780 4.320 -0.001 0.000 0.214 112 A C 1.368 178.862 177.584 -0.150 0.000 1.198 112 A CA 1.591 53.540 52.037 -0.147 0.000 0.608 112 A CB -0.022 18.885 19.000 -0.155 0.000 0.839 112 A HN 1.321 nan 8.150 nan 0.000 0.443 113 I N 0.881 121.376 120.570 -0.124 0.000 2.352 113 I HA 0.424 4.594 4.170 -0.001 0.000 0.290 113 I C -0.735 175.320 176.117 -0.103 0.000 1.036 113 I CA -0.251 60.995 61.300 -0.090 0.000 1.336 113 I CB 1.033 39.041 38.000 0.013 0.000 1.407 113 I HN 0.050 nan 8.210 nan 0.000 0.497 114 V N 7.482 127.308 119.914 -0.147 0.000 2.925 114 V HA 0.386 4.505 4.120 -0.001 0.000 0.311 114 V C -0.227 175.686 176.094 -0.301 0.000 1.104 114 V CA -1.016 61.160 62.300 -0.208 0.000 0.954 114 V CB 2.029 33.734 31.823 -0.195 0.000 1.022 114 V HN 0.440 nan 8.190 nan 0.000 0.427 115 L N 3.185 124.179 121.223 -0.382 0.000 2.313 115 L HA 0.447 4.787 4.340 -0.001 0.000 0.282 115 L C 1.209 177.792 176.870 -0.478 0.000 1.092 115 L CA 0.317 54.867 54.840 -0.483 0.000 0.831 115 L CB 0.815 42.521 42.059 -0.588 0.000 1.159 115 L HN 0.947 nan 8.230 nan 0.000 0.442 116 G N 2.041 110.564 108.800 -0.460 0.000 2.485 116 G HA2 0.023 3.983 3.960 -0.001 0.000 0.260 116 G HA3 0.023 3.983 3.960 -0.001 0.000 0.260 116 G C 0.056 174.706 174.900 -0.416 0.000 1.459 116 G CA 0.201 44.948 45.100 -0.588 0.000 1.060 116 G HN 0.563 nan 8.290 nan 0.000 0.546 117 Y N -0.615 119.713 120.300 0.046 0.000 2.589 117 Y HA 0.218 4.768 4.550 -0.000 0.000 0.271 117 Y C 0.885 176.725 175.900 -0.099 0.000 1.107 117 Y CA -0.496 57.600 58.100 -0.006 0.000 1.273 117 Y CB -0.351 37.957 38.460 -0.255 0.000 1.266 117 Y HN 0.333 nan 8.280 nan 0.000 0.504 118 D N 0.810 121.312 120.400 0.169 0.000 2.515 118 D HA 0.037 4.677 4.640 -0.001 0.000 0.232 118 D C 0.297 176.770 176.300 0.288 0.000 1.157 118 D CA 1.163 55.295 54.000 0.221 0.000 0.871 118 D CB 0.252 41.235 40.800 0.305 0.000 1.200 118 D HN 0.318 nan 8.370 nan 0.000 0.466 119 F N -2.524 117.540 119.950 0.189 0.000 3.020 119 F HA 0.228 4.755 4.527 -0.001 0.000 0.392 119 F C 0.035 175.895 175.800 0.099 0.000 1.018 119 F CA -0.588 57.492 58.000 0.133 0.000 1.045 119 F CB -0.220 38.867 39.000 0.145 0.000 1.261 119 F HN 0.092 nan 8.300 nan 0.000 0.549 120 E N 4.298 124.195 120.200 -0.504 0.000 1.842 120 E HA 0.176 4.525 4.350 -0.001 0.000 0.278 120 E C 0.502 177.074 176.600 -0.046 0.000 1.171 120 E CA 0.208 56.446 56.400 -0.269 0.000 1.127 120 E CB -0.209 29.269 29.700 -0.371 0.000 1.100 120 E HN 0.720 nan 8.360 nan 0.000 0.456 121 M N -1.522 118.098 119.600 0.034 0.000 2.687 121 M HA 0.398 4.878 4.480 -0.001 0.000 0.413 121 M C 0.147 176.471 176.300 0.040 0.000 1.216 121 M CA -0.584 54.762 55.300 0.077 0.000 0.871 121 M CB 0.799 33.486 32.600 0.145 0.000 1.481 121 M HN 0.008 nan 8.290 nan 0.000 0.521 122 A N 1.433 124.249 122.820 -0.006 0.000 2.511 122 A HA 0.426 4.746 4.320 -0.001 0.000 0.242 122 A C -0.442 177.038 177.584 -0.173 0.000 1.069 122 A CA 0.500 52.498 52.037 -0.065 0.000 0.763 122 A CB 0.204 19.167 19.000 -0.062 0.000 1.001 122 A HN 0.634 nan 8.150 nan 0.000 0.498 123 D N -0.168 120.100 120.400 -0.221 0.000 2.798 123 D HA 0.475 5.114 4.640 -0.001 0.000 0.308 123 D C -0.158 175.895 176.300 -0.413 0.000 1.187 123 D CA -0.204 53.568 54.000 -0.380 0.000 1.033 123 D CB 0.825 41.557 40.800 -0.114 0.000 1.445 123 D HN 0.337 nan 8.370 nan 0.000 0.550 124 Y N 0.393 120.725 120.300 0.053 0.000 2.351 124 Y HA 0.269 4.818 4.550 -0.001 0.000 0.291 124 Y C 0.707 176.647 175.900 0.067 0.000 1.153 124 Y CA 0.150 58.281 58.100 0.053 0.000 1.193 124 Y CB 0.216 38.703 38.460 0.044 0.000 1.187 124 Y HN 0.066 nan 8.280 nan 0.000 0.524 125 E N 0.449 120.790 120.200 0.235 0.000 2.174 125 E HA 0.039 4.388 4.350 -0.001 0.000 0.282 125 E C -0.182 176.532 176.600 0.189 0.000 0.992 125 E CA -0.436 56.077 56.400 0.188 0.000 0.803 125 E CB 1.001 30.793 29.700 0.154 0.000 1.090 125 E HN 0.225 nan 8.360 nan 0.000 0.396 126 Y N 3.278 123.620 120.300 0.071 0.000 2.038 126 Y HA -0.403 4.147 4.550 -0.000 0.000 0.266 126 Y C 2.074 178.010 175.900 0.059 0.000 1.220 126 Y CA 2.582 60.718 58.100 0.060 0.000 1.107 126 Y CB -0.193 38.296 38.460 0.048 0.000 0.932 126 Y HN 0.457 nan 8.280 nan 0.000 0.500 127 S N -0.110 115.800 115.700 0.350 0.000 2.474 127 S HA -0.143 4.326 4.470 -0.001 0.000 0.235 127 S C 1.230 175.906 174.600 0.127 0.000 0.997 127 S CA 1.027 59.368 58.200 0.235 0.000 0.949 127 S CB -0.267 63.031 63.200 0.163 0.000 0.766 127 S HN 0.522 nan 8.310 nan 0.000 0.517 128 D N 1.058 121.524 120.400 0.110 0.000 2.378 128 D HA 0.085 4.725 4.640 -0.001 0.000 0.227 128 D C 1.119 177.465 176.300 0.076 0.000 1.012 128 D CA 0.442 54.486 54.000 0.074 0.000 0.905 128 D CB 0.058 40.907 40.800 0.082 0.000 0.895 128 D HN 0.357 nan 8.370 nan 0.000 0.532 129 L N 0.406 121.681 121.223 0.088 0.000 2.640 129 L HA 0.138 4.478 4.340 -0.001 0.000 0.230 129 L C 0.542 177.533 176.870 0.202 0.000 1.123 129 L CA -0.031 54.894 54.840 0.143 0.000 0.900 129 L CB 1.027 43.087 42.059 0.000 0.000 1.146 129 L HN -0.182 nan 8.230 nan 0.000 0.484 130 V N 0.662 120.664 119.914 0.146 0.000 2.427 130 V HA 0.125 4.245 4.120 -0.001 0.000 0.268 130 V C -0.508 175.719 176.094 0.222 0.000 1.046 130 V CA -0.322 62.062 62.300 0.141 0.000 0.970 130 V CB 0.427 32.295 31.823 0.074 0.000 1.001 130 V HN 0.024 nan 8.190 nan 0.000 0.476 131 Y N 5.287 125.565 120.300 -0.038 0.000 2.316 131 Y HA 0.607 5.156 4.550 -0.001 0.000 0.331 131 Y C 1.017 176.918 175.900 0.002 0.000 1.083 131 Y CA 0.048 58.142 58.100 -0.010 0.000 1.206 131 Y CB 1.345 39.800 38.460 -0.008 0.000 1.195 131 Y HN 0.756 nan 8.280 nan 0.000 0.497 132 G N 2.485 111.339 108.800 0.090 0.000 2.535 132 G HA2 0.173 4.133 3.960 -0.001 0.000 0.303 132 G HA3 0.173 4.133 3.960 -0.001 0.000 0.303 132 G C 0.796 175.778 174.900 0.137 0.000 1.237 132 G CA -0.595 44.559 45.100 0.090 0.000 0.986 132 G HN 0.676 nan 8.290 nan 0.000 0.494 133 K N -0.201 120.286 120.400 0.146 0.000 2.009 133 K HA -0.142 4.178 4.320 -0.001 0.000 0.210 133 K C 2.108 178.762 176.600 0.090 0.000 1.049 133 K CA 1.876 58.252 56.287 0.149 0.000 0.929 133 K CB 0.010 32.590 32.500 0.134 0.000 0.714 133 K HN 0.548 nan 8.250 nan 0.000 0.440 134 E N 0.408 120.644 120.200 0.061 0.000 2.512 134 E HA -0.132 4.218 4.350 -0.001 0.000 0.195 134 E C 0.352 176.973 176.600 0.035 0.000 1.083 134 E CA 0.796 57.220 56.400 0.040 0.000 0.873 134 E CB 0.035 29.750 29.700 0.025 0.000 0.897 134 E HN 0.293 nan 8.360 nan 0.000 0.514 135 D N -0.044 120.382 120.400 0.042 0.000 2.354 135 D HA 0.179 4.818 4.640 -0.001 0.000 0.209 135 D C 1.219 177.603 176.300 0.140 0.000 1.015 135 D CA 0.430 54.440 54.000 0.016 0.000 0.867 135 D CB 0.337 41.067 40.800 -0.116 0.000 0.933 135 D HN 0.299 nan 8.370 nan 0.000 0.520 136 M N -0.475 119.210 119.600 0.142 0.000 2.251 136 M HA 0.093 4.573 4.480 -0.001 0.000 0.308 136 M C -0.135 176.208 176.300 0.071 0.000 0.967 136 M CA -0.319 55.068 55.300 0.145 0.000 1.103 136 M CB 1.288 33.991 32.600 0.172 0.000 1.815 136 M HN -0.190 nan 8.290 nan 0.000 0.623 137 L N 1.308 122.565 121.223 0.057 0.000 2.516 137 L HA -0.066 4.273 4.340 -0.001 0.000 0.288 137 L C 1.776 178.691 176.870 0.076 0.000 1.246 137 L CA 0.577 55.438 54.840 0.034 0.000 0.844 137 L CB 0.205 42.282 42.059 0.031 0.000 1.106 137 L HN 0.171 nan 8.230 nan 0.000 0.509 138 V N -0.755 119.203 119.914 0.074 0.000 2.490 138 V HA -0.177 3.943 4.120 -0.001 0.000 0.250 138 V C 1.326 177.554 176.094 0.223 0.000 1.061 138 V CA 1.639 64.047 62.300 0.181 0.000 1.064 138 V CB -1.022 30.893 31.823 0.154 0.000 0.670 138 V HN 0.940 nan 8.190 nan 0.000 0.461 139 D N 0.578 121.054 120.400 0.128 0.000 2.346 139 D HA 0.059 4.699 4.640 -0.001 0.000 0.248 139 D C 0.456 176.818 176.300 0.103 0.000 1.173 139 D CA 0.189 54.249 54.000 0.100 0.000 0.878 139 D CB 0.486 41.322 40.800 0.058 0.000 0.919 139 D HN 0.454 nan 8.370 nan 0.000 0.513 140 V N 0.767 120.774 119.914 0.156 0.000 2.581 140 V HA 0.302 4.421 4.120 -0.001 0.000 0.303 140 V C -0.604 175.605 176.094 0.192 0.000 1.041 140 V CA -0.694 61.694 62.300 0.146 0.000 0.907 140 V CB 2.243 34.152 31.823 0.143 0.000 0.994 140 V HN 0.039 nan 8.190 nan 0.000 0.442 141 V N 5.858 125.851 119.914 0.131 0.000 2.444 141 V HA 0.944 5.064 4.120 -0.001 0.000 0.294 141 V C 0.492 176.658 176.094 0.120 0.000 1.022 141 V CA 0.311 62.680 62.300 0.115 0.000 0.850 141 V CB 0.433 32.280 31.823 0.039 0.000 0.992 141 V HN 1.528 nan 8.190 nan 0.000 0.426 142 G N 4.048 112.953 108.800 0.174 0.000 2.698 142 G HA2 0.028 3.987 3.960 -0.001 0.000 0.225 142 G HA3 0.028 3.987 3.960 -0.001 0.000 0.225 142 G C -0.140 174.876 174.900 0.193 0.000 1.345 142 G CA -0.094 45.100 45.100 0.156 0.000 0.871 142 G HN 1.404 nan 8.290 nan 0.000 0.540 143 T N -2.547 112.107 114.554 0.166 0.000 2.889 143 T HA 0.670 5.020 4.350 -0.001 0.000 0.278 143 T C 1.463 176.227 174.700 0.106 0.000 0.995 143 T CA 0.521 62.756 62.100 0.226 0.000 0.966 143 T CB 1.821 70.843 68.868 0.258 0.000 1.237 143 T HN 0.815 nan 8.240 nan 0.000 0.591 144 K N 0.698 121.118 120.400 0.032 0.000 2.032 144 K HA -0.027 4.293 4.320 -0.001 0.000 0.209 144 K C -0.660 175.924 176.600 -0.028 0.000 1.048 144 K CA 1.657 57.850 56.287 -0.158 0.000 0.927 144 K CB -0.852 31.384 32.500 -0.440 0.000 0.712 144 K HN 0.531 nan 8.250 nan 0.000 0.441 145 P HA -0.098 nan 4.420 nan 0.000 0.217 145 P C 0.905 178.226 177.300 0.035 0.000 1.154 145 P CA 1.218 64.336 63.100 0.031 0.000 0.841 145 P CB 0.025 31.729 31.700 0.005 0.000 0.790 146 Q N -0.091 119.732 119.800 0.038 0.000 2.112 146 Q HA -0.174 4.166 4.340 -0.001 0.000 0.206 146 Q C 2.565 178.581 176.000 0.027 0.000 0.987 146 Q CA 1.594 57.415 55.803 0.029 0.000 0.858 146 Q CB -0.237 28.519 28.738 0.031 0.000 0.905 146 Q HN 0.265 nan 8.270 nan 0.000 0.420 147 R N 0.050 120.567 120.500 0.029 0.000 2.062 147 R HA -0.087 4.252 4.340 -0.001 0.000 0.231 147 R C 2.363 178.674 176.300 0.018 0.000 1.136 147 R CA 1.134 57.246 56.100 0.020 0.000 0.948 147 R CB -0.351 29.958 30.300 0.015 0.000 0.845 147 R HN 0.161 nan 8.270 nan 0.000 0.430 148 R N 1.231 121.741 120.500 0.017 0.000 2.133 148 R HA -0.246 4.094 4.340 -0.001 0.000 0.247 148 R C 2.067 178.387 176.300 0.033 0.000 1.151 148 R CA 2.135 58.249 56.100 0.024 0.000 0.971 148 R CB -0.127 30.194 30.300 0.034 0.000 0.866 148 R HN 0.305 nan 8.270 nan 0.000 0.447 149 E N -0.448 119.777 120.200 0.040 0.000 2.028 149 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 149 E C 1.585 178.200 176.600 0.026 0.000 0.988 149 E CA 1.139 57.564 56.400 0.041 0.000 0.799 149 E CB -0.179 29.549 29.700 0.047 0.000 0.755 149 E HN 0.472 nan 8.360 nan 0.000 0.447 150 A N 0.262 123.093 122.820 0.020 0.000 2.259 150 A HA -0.130 4.190 4.320 -0.001 0.000 0.212 150 A C 1.812 179.403 177.584 0.011 0.000 1.178 150 A CA 1.171 53.216 52.037 0.012 0.000 0.734 150 A CB -0.268 18.736 19.000 0.008 0.000 0.774 150 A HN 0.075 nan 8.150 nan 0.000 0.481 151 K N 0.657 121.064 120.400 0.013 0.000 2.020 151 K HA -0.021 4.298 4.320 -0.001 0.000 0.206 151 K C 2.114 178.720 176.600 0.010 0.000 1.038 151 K CA 1.277 57.570 56.287 0.010 0.000 0.947 151 K CB -0.203 32.303 32.500 0.011 0.000 0.744 151 K HN 0.477 nan 8.250 nan 0.000 0.442 152 R N -0.343 120.164 120.500 0.012 0.000 2.323 152 R HA 0.027 4.366 4.340 -0.001 0.000 0.198 152 R C 0.650 176.956 176.300 0.010 0.000 0.988 152 R CA 1.217 57.324 56.100 0.010 0.000 1.041 152 R CB -0.119 30.188 30.300 0.012 0.000 0.926 152 R HN 0.055 nan 8.270 nan 0.000 0.476 153 T N -0.098 114.462 114.554 0.010 0.000 3.021 153 T HA 0.171 4.520 4.350 -0.001 0.000 0.245 153 T C 1.146 175.849 174.700 0.006 0.000 1.028 153 T CA 1.195 63.300 62.100 0.009 0.000 1.139 153 T CB 0.101 68.976 68.868 0.011 0.000 0.884 153 T HN 0.575 nan 8.240 nan 0.000 0.457 154 G N 1.510 110.313 108.800 0.005 0.000 2.143 154 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.249 154 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.249 154 G C 0.056 174.957 174.900 0.001 0.000 0.981 154 G CA 0.392 45.493 45.100 0.002 0.000 0.665 154 G HN 0.524 nan 8.290 nan 0.000 0.528 155 K N 1.092 121.493 120.400 0.001 0.000 2.358 155 K HA 0.653 4.973 4.320 -0.001 0.000 0.260 155 K C -1.984 174.614 176.600 -0.004 0.000 0.956 155 K CA -2.182 54.104 56.287 -0.002 0.000 0.834 155 K CB 1.552 34.051 32.500 -0.001 0.000 1.102 155 K HN 0.013 nan 8.250 nan 0.000 0.431 156 P HA -0.143 nan 4.420 nan 0.000 0.273 156 P C -0.973 176.318 177.300 -0.016 0.000 1.237 156 P CA -0.333 62.760 63.100 -0.012 0.000 0.813 156 P CB 0.246 31.936 31.700 -0.017 0.000 0.930 157 V N -1.794 118.107 119.914 -0.021 0.000 2.348 157 V HA 0.334 4.454 4.120 -0.001 0.000 0.270 157 V C 0.171 176.234 176.094 -0.052 0.000 1.037 157 V CA -0.451 61.833 62.300 -0.026 0.000 0.872 157 V CB 0.451 32.265 31.823 -0.014 0.000 1.002 157 V HN 0.264 nan 8.190 nan 0.000 0.464 158 K N 4.325 124.691 120.400 -0.056 0.000 2.231 158 K HA 0.412 4.732 4.320 -0.001 0.000 0.275 158 K C -0.242 176.288 176.600 -0.117 0.000 1.105 158 K CA -0.490 55.748 56.287 -0.082 0.000 0.931 158 K CB 1.370 33.836 32.500 -0.057 0.000 1.296 158 K HN 0.824 nan 8.250 nan 0.000 0.446 159 V N 0.733 120.531 119.914 -0.193 0.000 2.485 159 V HA 0.092 4.212 4.120 -0.001 0.000 0.287 159 V C 1.286 177.190 176.094 -0.316 0.000 1.022 159 V CA -0.481 61.634 62.300 -0.309 0.000 1.067 159 V CB 0.744 32.216 31.823 -0.585 0.000 0.967 159 V HN 0.820 nan 8.190 nan 0.000 0.479 160 G N 4.490 113.181 108.800 -0.181 0.000 3.340 160 G HA2 0.287 4.247 3.960 -0.001 0.000 0.240 160 G HA3 0.287 4.247 3.960 -0.001 0.000 0.240 160 G C 0.023 174.990 174.900 0.113 0.000 1.327 160 G CA 0.243 45.318 45.100 -0.042 0.000 1.170 160 G HN 1.086 nan 8.290 nan 0.000 0.520 161 Y N -2.295 118.017 120.300 0.019 0.000 2.615 161 Y HA 0.746 5.296 4.550 -0.001 0.000 0.341 161 Y C -0.850 175.026 175.900 -0.040 0.000 1.089 161 Y CA -2.227 55.898 58.100 0.041 0.000 1.049 161 Y CB 1.374 39.926 38.460 0.153 0.000 1.296 161 Y HN 0.400 nan 8.280 nan 0.000 0.470 162 V N 0.179 120.176 119.914 0.138 0.000 3.147 162 V HA 0.970 5.090 4.120 -0.001 0.000 0.306 162 V C -1.211 174.858 176.094 -0.042 0.000 1.209 162 V CA -0.486 61.824 62.300 0.017 0.000 1.023 162 V CB 1.167 32.957 31.823 -0.057 0.000 1.059 162 V HN 1.619 nan 8.190 nan 0.000 0.435 163 V N -0.903 118.941 119.914 -0.116 0.000 3.130 163 V HA 0.764 4.884 4.120 -0.001 0.000 0.310 163 V C -2.096 173.881 176.094 -0.195 0.000 1.158 163 V CA -1.278 60.886 62.300 -0.228 0.000 1.029 163 V CB 1.667 33.236 31.823 -0.424 0.000 1.057 163 V HN 0.666 nan 8.190 nan 0.000 0.436 164 P HA 0.015 nan 4.420 nan 0.000 0.216 164 P C -0.340 176.870 177.300 -0.150 0.000 1.153 164 P CA 1.842 64.778 63.100 -0.274 0.000 0.848 164 P CB -0.132 31.269 31.700 -0.498 0.000 0.787 165 Y N -3.315 116.994 120.300 0.015 0.000 2.677 165 Y HA 0.468 5.018 4.550 -0.000 0.000 0.334 165 Y C -0.711 175.257 175.900 0.113 0.000 1.196 165 Y CA -2.564 55.567 58.100 0.051 0.000 1.059 165 Y CB 0.232 38.726 38.460 0.056 0.000 1.315 165 Y HN -0.198 nan 8.280 nan 0.000 0.455 166 V N 0.291 120.457 119.914 0.420 0.000 2.614 166 V HA 0.503 4.623 4.120 -0.001 0.000 0.291 166 V C 0.551 176.932 176.094 0.479 0.000 1.049 166 V CA -1.045 61.535 62.300 0.466 0.000 1.038 166 V CB 0.526 32.566 31.823 0.361 0.000 0.980 166 V HN 0.858 nan 8.190 nan 0.000 0.481 167 R N 3.882 124.664 120.500 0.471 0.000 2.817 167 R HA 0.106 4.446 4.340 -0.001 0.000 0.264 167 R C -1.496 174.913 176.300 0.181 0.000 1.009 167 R CA -0.548 55.743 56.100 0.318 0.000 1.133 167 R CB 0.027 30.456 30.300 0.216 0.000 1.013 167 R HN 0.579 nan 8.270 nan 0.000 0.453 168 P HA -0.128 nan 4.420 nan 0.000 0.216 168 P C 0.392 177.722 177.300 0.050 0.000 1.153 168 P CA 1.233 64.365 63.100 0.054 0.000 0.848 168 P CB 0.245 31.957 31.700 0.019 0.000 0.787 169 E N -0.602 119.620 120.200 0.037 0.000 2.265 169 E HA -0.088 4.262 4.350 -0.001 0.000 0.196 169 E C 1.065 177.659 176.600 -0.010 0.000 0.996 169 E CA 0.716 57.117 56.400 0.003 0.000 0.832 169 E CB -0.825 28.863 29.700 -0.020 0.000 0.756 169 E HN 0.264 nan 8.360 nan 0.000 0.491 170 L N 1.343 122.579 121.223 0.022 0.000 2.888 170 L HA 0.142 4.482 4.340 -0.001 0.000 0.237 170 L C 0.262 177.200 176.870 0.113 0.000 1.288 170 L CA -0.424 54.434 54.840 0.030 0.000 1.110 170 L CB -0.172 41.907 42.059 0.032 0.000 1.441 170 L HN -0.044 nan 8.230 nan 0.000 0.474 171 E N 1.075 121.319 120.200 0.074 0.000 2.498 171 E HA 0.245 4.595 4.350 -0.001 0.000 0.252 171 E C 1.091 177.746 176.600 0.091 0.000 1.025 171 E CA 1.128 57.578 56.400 0.083 0.000 0.938 171 E CB 0.211 29.941 29.700 0.051 0.000 0.947 171 E HN 0.404 nan 8.360 nan 0.000 0.478 172 G N 4.232 113.106 108.800 0.123 0.000 2.428 172 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.199 172 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.199 172 G C -0.094 174.915 174.900 0.182 0.000 1.005 172 G CA -0.255 44.916 45.100 0.120 0.000 0.671 172 G HN 0.505 nan 8.290 nan 0.000 0.485 173 F N 5.090 125.078 119.950 0.063 0.000 2.490 173 F HA 0.501 5.027 4.527 -0.001 0.000 0.357 173 F C 0.865 176.743 175.800 0.130 0.000 1.166 173 F CA -0.569 57.486 58.000 0.092 0.000 1.116 173 F CB 0.130 39.184 39.000 0.092 0.000 1.171 173 F HN 0.005 nan 8.300 nan 0.000 0.576 174 K N 5.842 126.076 120.400 -0.277 0.000 2.339 174 K HA 0.644 4.963 4.320 -0.001 0.000 0.286 174 K C -0.374 175.932 176.600 -0.491 0.000 1.050 174 K CA -0.304 55.822 56.287 -0.268 0.000 0.956 174 K CB 0.808 33.226 32.500 -0.137 0.000 0.990 174 K HN 0.649 nan 8.250 nan 0.000 0.475 175 A N 3.882 126.541 122.820 -0.269 0.000 2.609 175 A HA 0.480 4.800 4.320 -0.001 0.000 0.291 175 A C -2.721 174.809 177.584 -0.090 0.000 1.096 175 A CA -1.428 50.498 52.037 -0.185 0.000 0.684 175 A CB 1.080 20.086 19.000 0.010 0.000 1.282 175 A HN 0.494 nan 8.150 nan 0.000 0.412 176 P HA 0.108 nan 4.420 nan 0.000 0.263 176 P C 0.467 177.729 177.300 -0.064 0.000 1.247 176 P CA 0.658 63.689 63.100 -0.115 0.000 0.876 176 P CB 0.098 31.680 31.700 -0.198 0.000 0.928 177 T N -1.597 112.933 114.554 -0.040 0.000 3.043 177 T HA 0.078 4.427 4.350 -0.001 0.000 0.272 177 T C 1.006 175.695 174.700 -0.018 0.000 0.990 177 T CA -0.252 61.836 62.100 -0.021 0.000 0.897 177 T CB -0.304 68.580 68.868 0.026 0.000 1.111 177 T HN 0.199 nan 8.240 nan 0.000 0.529 178 E N 1.813 121.996 120.200 -0.027 0.000 2.393 178 E HA 0.160 4.510 4.350 -0.001 0.000 0.201 178 E C 1.434 178.022 176.600 -0.020 0.000 1.025 178 E CA 0.447 56.835 56.400 -0.020 0.000 0.856 178 E CB -0.671 29.012 29.700 -0.028 0.000 0.771 178 E HN 0.824 nan 8.360 nan 0.000 0.526 179 G N 0.000 108.780 108.800 -0.033 0.000 5.446 179 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 179 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 179 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 179 G HN 0.000 nan 8.290 nan 0.000 0.925