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 2dxf_1_B DATA FIRST_RESID 5 DATA SEQUENCE SETERTLVII KPDAVVRGLI GEIISRFEKK GLKIVGMKMI WIDRELAEKH DATA SEQUENCE YEEHREKPFF KALIDYITKT PVVVMVLEGR YAVEVVRKMA GATDPKDAAP DATA SEQUENCE GTIRGDFGLE VSDAICNVIH ASDSKESAER EISLFFKPEE LFEYPRAADW DATA SEQUENCE FYKK 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.501 174.600 -0.165 0.000 1.055 5 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 5 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 6 E N 0.630 120.670 120.200 -0.267 0.000 2.442 6 E HA 0.132 4.483 4.350 0.002 0.000 0.195 6 E C -0.249 176.066 176.600 -0.475 0.000 1.030 6 E CA 0.479 56.541 56.400 -0.563 0.000 0.869 6 E CB -0.056 29.173 29.700 -0.785 0.000 0.857 6 E HN 0.574 nan 8.360 nan 0.000 0.505 7 T N 2.518 116.909 114.554 -0.272 0.000 2.799 7 T HA 0.106 4.458 4.350 0.002 0.000 0.296 7 T C -0.036 174.574 174.700 -0.151 0.000 0.947 7 T CA 0.430 62.410 62.100 -0.199 0.000 1.141 7 T CB 0.549 69.329 68.868 -0.146 0.000 0.891 7 T HN 0.080 nan 8.240 nan 0.000 0.533 8 E N 2.331 122.454 120.200 -0.129 0.000 2.410 8 E HA 0.613 4.964 4.350 0.002 0.000 0.269 8 E C -0.495 176.056 176.600 -0.081 0.000 0.937 8 E CA -1.171 55.178 56.400 -0.084 0.000 0.793 8 E CB 2.130 31.802 29.700 -0.048 0.000 1.314 8 E HN 0.364 nan 8.360 nan 0.000 0.447 9 R N 0.386 120.845 120.500 -0.068 0.000 2.561 9 R HA 0.506 4.848 4.340 0.002 0.000 0.297 9 R C -0.955 175.306 176.300 -0.065 0.000 0.969 9 R CA -0.514 55.537 56.100 -0.082 0.000 0.879 9 R CB 2.313 32.561 30.300 -0.087 0.000 1.178 9 R HN 0.398 nan 8.270 nan 0.000 0.445 10 T N 2.192 116.693 114.554 -0.088 0.000 2.916 10 T HA 0.404 4.755 4.350 0.002 0.000 0.292 10 T C -1.406 173.247 174.700 -0.078 0.000 1.055 10 T CA -0.683 61.378 62.100 -0.064 0.000 1.009 10 T CB 1.273 70.096 68.868 -0.075 0.000 1.118 10 T HN 0.222 nan 8.240 nan 0.000 0.497 11 L N 4.567 125.787 121.223 -0.005 0.000 2.295 11 L HA 0.748 5.089 4.340 0.002 0.000 0.285 11 L C -1.221 175.665 176.870 0.027 0.000 1.035 11 L CA -0.482 54.373 54.840 0.026 0.000 0.806 11 L CB 1.178 43.326 42.059 0.149 0.000 1.214 11 L HN 0.478 nan 8.230 nan 0.000 0.426 12 V N 6.493 126.386 119.914 -0.035 0.000 2.604 12 V HA 0.509 4.631 4.120 0.002 0.000 0.305 12 V C 0.023 176.114 176.094 -0.005 0.000 1.043 12 V CA -0.561 61.727 62.300 -0.020 0.000 0.888 12 V CB 2.326 34.067 31.823 -0.137 0.000 0.995 12 V HN 0.596 nan 8.190 nan 0.000 0.429 13 I N 5.395 125.992 120.570 0.045 0.000 2.389 13 I HA 0.461 4.632 4.170 0.002 0.000 0.288 13 I C -0.456 175.673 176.117 0.019 0.000 0.999 13 I CA -0.439 60.821 61.300 -0.066 0.000 1.129 13 I CB 1.917 39.804 38.000 -0.188 0.000 1.288 13 I HN 0.420 nan 8.210 nan 0.000 0.444 14 I N 7.094 127.664 120.570 0.001 0.000 2.294 14 I HA 0.153 4.324 4.170 0.002 0.000 0.295 14 I C 0.534 176.633 176.117 -0.030 0.000 1.098 14 I CA -0.371 60.947 61.300 0.031 0.000 1.277 14 I CB 0.079 38.102 38.000 0.038 0.000 1.434 14 I HN 0.516 nan 8.210 nan 0.000 0.498 15 K N 7.146 127.537 120.400 -0.015 0.000 2.286 15 K HA 0.076 4.397 4.320 0.002 0.000 0.256 15 K C -1.506 175.042 176.600 -0.087 0.000 0.999 15 K CA -1.117 55.111 56.287 -0.097 0.000 0.908 15 K CB 0.134 32.578 32.500 -0.093 0.000 0.981 15 K HN 0.202 nan 8.250 nan 0.000 0.500 16 P HA -0.250 nan 4.420 nan 0.000 0.216 16 P C 0.564 177.871 177.300 0.012 0.000 1.150 16 P CA 1.551 64.595 63.100 -0.093 0.000 0.843 16 P CB 0.049 31.690 31.700 -0.097 0.000 0.787 17 D N -0.358 120.125 120.400 0.139 0.000 2.144 17 D HA -0.150 4.491 4.640 0.002 0.000 0.199 17 D C 1.801 178.127 176.300 0.043 0.000 0.984 17 D CA 1.672 55.746 54.000 0.122 0.000 0.834 17 D CB -1.113 39.799 40.800 0.187 0.000 0.955 17 D HN 0.136 nan 8.370 nan 0.000 0.465 18 A N 0.973 123.816 122.820 0.039 0.000 1.897 18 A HA -0.010 4.311 4.320 0.002 0.000 0.215 18 A C 2.647 180.203 177.584 -0.047 0.000 1.181 18 A CA 1.315 53.347 52.037 -0.008 0.000 0.620 18 A CB -0.750 18.262 19.000 0.020 0.000 0.821 18 A HN 0.173 nan 8.150 nan 0.000 0.443 19 V N -0.327 119.556 119.914 -0.053 0.000 2.295 19 V HA -0.229 3.892 4.120 0.002 0.000 0.246 19 V C 2.570 178.617 176.094 -0.079 0.000 1.049 19 V CA 2.018 64.270 62.300 -0.080 0.000 1.024 19 V CB -0.822 30.929 31.823 -0.119 0.000 0.648 19 V HN 0.357 nan 8.190 nan 0.000 0.447 20 V N 0.004 119.877 119.914 -0.068 0.000 2.332 20 V HA -0.249 3.872 4.120 0.002 0.000 0.248 20 V C 2.382 178.445 176.094 -0.052 0.000 1.055 20 V CA 2.017 64.282 62.300 -0.057 0.000 1.038 20 V CB -0.790 31.012 31.823 -0.035 0.000 0.651 20 V HN 0.492 nan 8.190 nan 0.000 0.450 21 R N 0.068 120.535 120.500 -0.054 0.000 2.313 21 R HA 0.208 4.549 4.340 0.002 0.000 0.199 21 R C 1.450 177.694 176.300 -0.093 0.000 0.958 21 R CA 0.621 56.680 56.100 -0.068 0.000 1.047 21 R CB -0.129 30.127 30.300 -0.073 0.000 0.955 21 R HN 0.577 nan 8.270 nan 0.000 0.481 22 G N 1.259 110.006 108.800 -0.089 0.000 2.225 22 G HA2 -0.242 3.719 3.960 0.002 0.000 0.264 22 G HA3 -0.242 3.719 3.960 0.002 0.000 0.264 22 G C 0.299 175.120 174.900 -0.131 0.000 1.060 22 G CA -0.132 44.911 45.100 -0.094 0.000 0.833 22 G HN 0.324 nan 8.290 nan 0.000 0.498 23 L N -0.623 120.507 121.223 -0.154 0.000 2.728 23 L HA 0.366 4.708 4.340 0.002 0.000 0.238 23 L C 2.575 179.364 176.870 -0.136 0.000 1.143 23 L CA -0.411 54.292 54.840 -0.228 0.000 0.937 23 L CB -0.110 41.737 42.059 -0.354 0.000 1.225 23 L HN 0.350 nan 8.230 nan 0.000 0.507 24 I N 0.739 121.263 120.570 -0.077 0.000 2.118 24 I HA -0.252 3.920 4.170 0.002 0.000 0.241 24 I C 2.615 178.725 176.117 -0.012 0.000 1.070 24 I CA 1.891 63.175 61.300 -0.028 0.000 1.327 24 I CB -0.618 37.369 38.000 -0.022 0.000 1.034 24 I HN 0.362 nan 8.210 nan 0.000 0.405 25 G N 0.237 109.021 108.800 -0.028 0.000 2.418 25 G HA2 -0.237 3.725 3.960 0.002 0.000 0.217 25 G HA3 -0.237 3.725 3.960 0.002 0.000 0.217 25 G C 1.507 176.399 174.900 -0.012 0.000 1.158 25 G CA 0.718 45.810 45.100 -0.012 0.000 0.771 25 G HN 0.438 nan 8.290 nan 0.000 0.545 26 E N -0.028 120.147 120.200 -0.043 0.000 2.110 26 E HA -0.064 4.288 4.350 0.002 0.000 0.193 26 E C 2.467 179.089 176.600 0.036 0.000 0.988 26 E CA 0.609 57.002 56.400 -0.010 0.000 0.804 26 E CB -0.129 29.520 29.700 -0.086 0.000 0.745 26 E HN 0.506 nan 8.360 nan 0.000 0.458 27 I N 0.816 121.402 120.570 0.026 0.000 2.202 27 I HA -0.253 3.918 4.170 0.002 0.000 0.242 27 I C 2.322 178.366 176.117 -0.121 0.000 1.091 27 I CA 0.986 62.276 61.300 -0.015 0.000 1.368 27 I CB -0.166 37.876 38.000 0.071 0.000 1.058 27 I HN 0.092 nan 8.210 nan 0.000 0.410 28 I N 0.114 120.712 120.570 0.047 0.000 2.208 28 I HA -0.297 3.874 4.170 0.002 0.000 0.245 28 I C 2.591 178.753 176.117 0.075 0.000 1.097 28 I CA 1.283 62.672 61.300 0.149 0.000 1.363 28 I CB -0.360 37.718 38.000 0.131 0.000 1.051 28 I HN 0.156 nan 8.210 nan 0.000 0.413 29 S N 0.368 116.077 115.700 0.015 0.000 2.400 29 S HA -0.157 4.314 4.470 0.002 0.000 0.232 29 S C 2.018 176.596 174.600 -0.037 0.000 1.025 29 S CA 1.137 59.341 58.200 0.007 0.000 0.993 29 S CB -0.264 62.939 63.200 0.004 0.000 0.808 29 S HN 0.384 nan 8.310 nan 0.000 0.478 30 R N -0.056 120.354 120.500 -0.149 0.000 2.081 30 R HA -0.051 4.291 4.340 0.002 0.000 0.235 30 R C 1.849 178.043 176.300 -0.177 0.000 1.131 30 R CA 1.337 57.299 56.100 -0.231 0.000 0.960 30 R CB -0.464 29.591 30.300 -0.409 0.000 0.856 30 R HN 0.395 nan 8.270 nan 0.000 0.436 31 F N 1.221 121.183 119.950 0.021 0.000 2.163 31 F HA -0.059 4.469 4.527 0.002 0.000 0.297 31 F C 2.248 178.051 175.800 0.005 0.000 1.094 31 F CA 0.921 58.926 58.000 0.008 0.000 1.290 31 F CB -0.597 38.410 39.000 0.012 0.000 1.017 31 F HN 0.011 nan 8.300 nan 0.000 0.483 32 E N 0.056 120.365 120.200 0.183 0.000 2.077 32 E HA -0.242 4.109 4.350 0.002 0.000 0.193 32 E C 2.045 178.684 176.600 0.065 0.000 0.989 32 E CA 1.213 57.679 56.400 0.111 0.000 0.800 32 E CB -0.152 29.603 29.700 0.093 0.000 0.746 32 E HN 0.051 nan 8.360 nan 0.000 0.452 33 K N 1.621 122.046 120.400 0.042 0.000 2.211 33 K HA -0.164 4.157 4.320 0.002 0.000 0.203 33 K C 1.826 178.435 176.600 0.014 0.000 1.050 33 K CA 1.170 57.468 56.287 0.017 0.000 0.945 33 K CB 0.026 32.525 32.500 -0.002 0.000 0.732 33 K HN -0.167 nan 8.250 nan 0.000 0.451 34 K N -0.969 119.450 120.400 0.032 0.000 2.217 34 K HA 0.020 4.341 4.320 0.002 0.000 0.202 34 K C 0.887 177.491 176.600 0.006 0.000 1.051 34 K CA 1.348 57.652 56.287 0.028 0.000 0.952 34 K CB -0.005 32.538 32.500 0.072 0.000 0.736 34 K HN 0.304 nan 8.250 nan 0.000 0.453 35 G N -0.697 108.109 108.800 0.010 0.000 2.192 35 G HA2 -0.186 3.775 3.960 0.002 0.000 0.193 35 G HA3 -0.186 3.775 3.960 0.002 0.000 0.193 35 G C -0.228 174.648 174.900 -0.041 0.000 0.999 35 G CA 0.042 45.123 45.100 -0.033 0.000 0.659 35 G HN 0.162 nan 8.290 nan 0.000 0.503 36 L N 0.860 122.088 121.223 0.007 0.000 2.439 36 L HA 0.449 4.791 4.340 0.002 0.000 0.269 36 L C 0.846 177.712 176.870 -0.007 0.000 1.179 36 L CA -0.129 54.705 54.840 -0.011 0.000 0.828 36 L CB 1.001 43.074 42.059 0.023 0.000 1.106 36 L HN 0.158 nan 8.230 nan 0.000 0.467 37 K N 3.302 123.670 120.400 -0.053 0.000 2.206 37 K HA 0.470 4.791 4.320 0.002 0.000 0.264 37 K C -0.801 175.789 176.600 -0.017 0.000 0.967 37 K CA -0.609 55.650 56.287 -0.047 0.000 0.844 37 K CB 0.993 33.399 32.500 -0.157 0.000 1.099 37 K HN 0.461 nan 8.250 nan 0.000 0.441 38 I N 6.054 126.673 120.570 0.081 0.000 2.308 38 I HA 0.006 4.177 4.170 0.002 0.000 0.293 38 I C 1.175 177.406 176.117 0.190 0.000 1.078 38 I CA -0.397 60.960 61.300 0.094 0.000 1.292 38 I CB 1.093 39.170 38.000 0.130 0.000 1.423 38 I HN 0.522 nan 8.210 nan 0.000 0.493 39 V N 2.705 122.667 119.914 0.079 0.000 3.650 39 V HA 0.527 4.648 4.120 0.002 0.000 0.271 39 V C 0.703 176.858 176.094 0.101 0.000 1.281 39 V CA 0.250 62.645 62.300 0.158 0.000 1.120 39 V CB -0.152 31.673 31.823 0.003 0.000 0.856 39 V HN 0.745 nan 8.190 nan 0.000 0.443 40 G N 0.033 108.807 108.800 -0.043 0.000 2.755 40 G HA2 0.652 4.613 3.960 0.002 0.000 0.297 40 G HA3 0.652 4.613 3.960 0.002 0.000 0.297 40 G C -1.543 173.337 174.900 -0.034 0.000 1.441 40 G CA -0.406 44.610 45.100 -0.141 0.000 0.964 40 G HN 0.377 nan 8.290 nan 0.000 0.540 41 M N 1.564 121.340 119.600 0.294 0.000 2.484 41 M HA 0.597 5.078 4.480 0.002 0.000 0.292 41 M C -2.122 174.366 176.300 0.313 0.000 1.123 41 M CA -0.740 54.759 55.300 0.333 0.000 0.910 41 M CB 2.226 34.931 32.600 0.175 0.000 1.782 41 M HN 0.816 nan 8.290 nan 0.000 0.512 42 K N 3.385 123.919 120.400 0.223 0.000 2.610 42 K HA 0.462 4.783 4.320 0.002 0.000 0.278 42 K C -1.903 174.713 176.600 0.027 0.000 0.964 42 K CA -1.021 55.325 56.287 0.099 0.000 0.859 42 K CB 2.005 34.538 32.500 0.054 0.000 1.434 42 K HN 0.798 nan 8.250 nan 0.000 0.410 43 M N 4.434 124.041 119.600 0.011 0.000 2.144 43 M HA 0.488 4.970 4.480 0.002 0.000 0.356 43 M C -1.018 175.274 176.300 -0.013 0.000 1.217 43 M CA -0.571 54.718 55.300 -0.019 0.000 1.087 43 M CB 0.513 33.099 32.600 -0.022 0.000 1.609 43 M HN 0.745 nan 8.290 nan 0.000 0.467 44 I N 1.367 121.924 120.570 -0.022 0.000 3.174 44 I HA 0.626 4.798 4.170 0.002 0.000 0.313 44 I C -1.920 174.247 176.117 0.084 0.000 1.155 44 I CA -0.810 60.513 61.300 0.037 0.000 0.977 44 I CB 2.054 40.069 38.000 0.025 0.000 1.248 44 I HN 0.809 nan 8.210 nan 0.000 0.453 45 W N 5.239 126.527 121.300 -0.020 0.000 2.338 45 W HA 0.578 5.238 4.660 -0.000 0.000 0.315 45 W C -0.921 175.593 176.519 -0.008 0.000 1.005 45 W CA -1.647 55.688 57.345 -0.016 0.000 1.380 45 W CB 0.977 30.429 29.460 -0.013 0.000 1.235 45 W HN 0.420 nan 8.180 nan 0.000 0.409 46 I N 6.746 127.526 120.570 0.349 0.000 2.618 46 I HA -0.102 4.069 4.170 0.002 0.000 0.284 46 I C 1.147 177.385 176.117 0.202 0.000 1.146 46 I CA 0.671 62.109 61.300 0.229 0.000 1.425 46 I CB 0.443 38.549 38.000 0.177 0.000 1.383 46 I HN 0.340 nan 8.210 nan 0.000 0.562 47 D N 6.940 127.395 120.400 0.091 0.000 2.388 47 D HA 0.107 4.748 4.640 0.002 0.000 0.254 47 D C 0.925 177.250 176.300 0.042 0.000 1.111 47 D CA -0.731 53.287 54.000 0.030 0.000 0.993 47 D CB 1.173 41.965 40.800 -0.015 0.000 1.118 47 D HN 0.399 nan 8.370 nan 0.000 0.502 48 R N 0.252 120.768 120.500 0.026 0.000 2.103 48 R HA -0.208 4.133 4.340 0.002 0.000 0.242 48 R C 1.564 177.894 176.300 0.050 0.000 1.142 48 R CA 1.421 57.543 56.100 0.038 0.000 0.960 48 R CB -0.631 29.685 30.300 0.026 0.000 0.858 48 R HN 0.650 nan 8.270 nan 0.000 0.439 49 E N 0.780 120.999 120.200 0.031 0.000 2.058 49 E HA -0.196 4.156 4.350 0.002 0.000 0.194 49 E C 2.035 178.648 176.600 0.023 0.000 0.997 49 E CA 1.261 57.679 56.400 0.030 0.000 0.801 49 E CB -0.303 29.399 29.700 0.004 0.000 0.746 49 E HN 0.286 nan 8.360 nan 0.000 0.450 50 L N 0.797 122.016 121.223 -0.006 0.000 2.093 50 L HA -0.017 4.324 4.340 0.002 0.000 0.208 50 L C 2.334 179.210 176.870 0.009 0.000 1.085 50 L CA 2.174 56.978 54.840 -0.060 0.000 0.755 50 L CB -0.920 41.076 42.059 -0.106 0.000 0.904 50 L HN 0.107 nan 8.230 nan 0.000 0.435 51 A N -0.744 122.124 122.820 0.079 0.000 1.877 51 A HA -0.222 4.099 4.320 0.002 0.000 0.216 51 A C 2.189 179.908 177.584 0.225 0.000 1.186 51 A CA 1.836 53.966 52.037 0.156 0.000 0.620 51 A CB -0.642 18.443 19.000 0.143 0.000 0.822 51 A HN 0.597 nan 8.150 nan 0.000 0.443 52 E N -0.804 119.516 120.200 0.201 0.000 2.153 52 E HA -0.206 4.145 4.350 0.002 0.000 0.194 52 E C 2.045 178.825 176.600 0.300 0.000 0.988 52 E CA 1.320 57.932 56.400 0.354 0.000 0.811 52 E CB -0.058 29.846 29.700 0.339 0.000 0.746 52 E HN 0.482 nan 8.360 nan 0.000 0.466 53 K N 0.509 121.001 120.400 0.152 0.000 2.062 53 K HA -0.176 4.145 4.320 0.002 0.000 0.205 53 K C 1.979 178.624 176.600 0.074 0.000 1.051 53 K CA 1.495 57.827 56.287 0.076 0.000 0.941 53 K CB -0.382 32.113 32.500 -0.010 0.000 0.719 53 K HN 0.102 nan 8.250 nan 0.000 0.440 54 H N -1.242 117.800 119.070 -0.045 0.000 2.352 54 H HA -0.108 4.450 4.556 0.003 0.000 0.299 54 H C 0.262 175.542 175.328 -0.080 0.000 1.097 54 H CA 1.921 57.895 56.048 -0.125 0.000 1.311 54 H CB -0.049 29.588 29.762 -0.209 0.000 1.377 54 H HN 0.228 nan 8.280 nan 0.000 0.504 55 Y N 1.231 121.609 120.300 0.129 0.000 2.746 55 Y HA 0.138 4.690 4.550 0.002 0.000 0.312 55 Y C 1.577 177.648 175.900 0.285 0.000 1.117 55 Y CA -0.021 58.212 58.100 0.222 0.000 1.324 55 Y CB -0.368 38.344 38.460 0.421 0.000 1.173 55 Y HN 0.562 nan 8.280 nan 0.000 0.529 56 E N 0.324 120.656 120.200 0.221 0.000 2.118 56 E HA -0.280 4.071 4.350 0.002 0.000 0.195 56 E C 1.294 177.867 176.600 -0.046 0.000 0.992 56 E CA 1.732 58.183 56.400 0.086 0.000 0.804 56 E CB -0.336 29.378 29.700 0.024 0.000 0.741 56 E HN 0.731 nan 8.360 nan 0.000 0.458 57 E N 0.294 120.429 120.200 -0.109 0.000 2.472 57 E HA -0.179 4.172 4.350 0.002 0.000 0.200 57 E C 0.912 177.305 176.600 -0.346 0.000 1.046 57 E CA 0.871 57.119 56.400 -0.254 0.000 0.871 57 E CB -0.170 29.333 29.700 -0.329 0.000 0.806 57 E HN 0.484 nan 8.360 nan 0.000 0.533 58 H N -0.103 119.009 119.070 0.070 0.000 2.784 58 H HA 0.231 4.788 4.556 0.002 0.000 0.273 58 H C 1.342 176.473 175.328 -0.329 0.000 1.112 58 H CA -0.115 55.946 56.048 0.022 0.000 1.162 58 H CB 0.337 30.277 29.762 0.297 0.000 1.586 58 H HN 0.160 nan 8.280 nan 0.000 0.548 59 R N 1.542 121.674 120.500 -0.613 0.000 2.193 59 R HA -0.081 4.260 4.340 0.002 0.000 0.229 59 R C 0.375 176.216 176.300 -0.766 0.000 1.110 59 R CA 1.078 56.313 56.100 -1.442 0.000 0.988 59 R CB 0.236 29.998 30.300 -0.896 0.000 0.871 59 R HN 0.271 nan 8.270 nan 0.000 0.458 60 E N 0.333 120.291 120.200 -0.404 0.000 2.405 60 E HA 0.103 4.454 4.350 0.002 0.000 0.214 60 E C -0.886 175.584 176.600 -0.216 0.000 1.101 60 E CA 0.022 56.271 56.400 -0.251 0.000 1.254 60 E CB 0.671 30.272 29.700 -0.165 0.000 1.240 60 E HN 0.148 nan 8.360 nan 0.000 0.439 61 K N 0.010 120.230 120.400 -0.299 0.000 2.422 61 K HA 0.253 4.574 4.320 0.002 0.000 0.251 61 K C -2.187 174.167 176.600 -0.409 0.000 0.933 61 K CA -2.158 53.886 56.287 -0.405 0.000 0.798 61 K CB 1.997 34.070 32.500 -0.711 0.000 1.238 61 K HN -0.236 nan 8.250 nan 0.000 0.428 62 P HA -0.212 nan 4.420 nan 0.000 0.216 62 P C 0.751 178.017 177.300 -0.058 0.000 1.157 62 P CA 1.432 64.463 63.100 -0.115 0.000 0.880 62 P CB 0.001 31.690 31.700 -0.018 0.000 0.791 63 F N -3.477 116.516 119.950 0.072 0.000 2.802 63 F HA 0.158 4.686 4.527 0.002 0.000 0.300 63 F C 1.760 177.606 175.800 0.076 0.000 1.168 63 F CA -0.486 57.541 58.000 0.044 0.000 1.433 63 F CB -1.669 37.324 39.000 -0.012 0.000 1.115 63 F HN -0.197 nan 8.300 nan 0.000 0.582 64 F N 2.233 122.066 119.950 -0.196 0.000 2.065 64 F HA -0.196 4.333 4.527 0.003 0.000 0.298 64 F C 2.606 178.445 175.800 0.065 0.000 1.112 64 F CA 2.237 60.207 58.000 -0.049 0.000 1.212 64 F CB -0.537 38.402 39.000 -0.102 0.000 0.975 64 F HN 0.104 nan 8.300 nan 0.000 0.476 65 K N 0.169 120.603 120.400 0.057 0.000 2.009 65 K HA -0.212 4.109 4.320 0.002 0.000 0.210 65 K C 2.223 178.810 176.600 -0.022 0.000 1.049 65 K CA 1.540 57.817 56.287 -0.017 0.000 0.929 65 K CB -0.575 31.961 32.500 0.061 0.000 0.714 65 K HN 0.306 nan 8.250 nan 0.000 0.440 66 A N 1.317 124.164 122.820 0.044 0.000 1.933 66 A HA -0.155 4.166 4.320 0.002 0.000 0.218 66 A C 2.050 179.680 177.584 0.077 0.000 1.175 66 A CA 1.401 53.474 52.037 0.060 0.000 0.628 66 A CB -0.586 18.455 19.000 0.068 0.000 0.814 66 A HN 0.430 nan 8.150 nan 0.000 0.444 67 L N -0.130 121.126 121.223 0.056 0.000 2.017 67 L HA -0.121 4.220 4.340 0.002 0.000 0.208 67 L C 2.080 178.964 176.870 0.024 0.000 1.073 67 L CA 1.697 56.564 54.840 0.045 0.000 0.745 67 L CB -0.417 41.602 42.059 -0.068 0.000 0.894 67 L HN 0.330 nan 8.230 nan 0.000 0.432 68 I N -0.236 120.259 120.570 -0.126 0.000 2.252 68 I HA -0.239 3.932 4.170 0.002 0.000 0.245 68 I C 2.146 178.282 176.117 0.031 0.000 1.102 68 I CA 1.257 62.508 61.300 -0.083 0.000 1.385 68 I CB -1.532 36.322 38.000 -0.242 0.000 1.064 68 I HN 0.280 nan 8.210 nan 0.000 0.414 69 D N 0.142 120.570 120.400 0.047 0.000 2.117 69 D HA -0.246 4.395 4.640 0.002 0.000 0.197 69 D C 2.107 178.505 176.300 0.165 0.000 0.987 69 D CA 1.226 55.283 54.000 0.095 0.000 0.829 69 D CB -0.374 40.477 40.800 0.084 0.000 0.961 69 D HN 0.336 nan 8.370 nan 0.000 0.460 70 Y N 1.003 121.325 120.300 0.036 0.000 2.089 70 Y HA -0.150 4.402 4.550 0.003 0.000 0.282 70 Y C 1.984 177.928 175.900 0.073 0.000 1.139 70 Y CA 0.899 59.026 58.100 0.044 0.000 1.123 70 Y CB -0.787 37.686 38.460 0.022 0.000 0.980 70 Y HN -0.044 nan 8.280 nan 0.000 0.493 71 I N 0.561 121.029 120.570 -0.169 0.000 2.756 71 I HA -0.163 4.008 4.170 0.002 0.000 0.262 71 I C 1.882 177.970 176.117 -0.049 0.000 1.225 71 I CA 2.047 63.206 61.300 -0.234 0.000 1.472 71 I CB -0.582 37.435 38.000 0.029 0.000 1.094 71 I HN 0.546 nan 8.210 nan 0.000 0.454 72 T N -4.110 110.486 114.554 0.071 0.000 3.092 72 T HA 0.113 4.465 4.350 0.002 0.000 0.258 72 T C 1.685 176.584 174.700 0.332 0.000 1.031 72 T CA -0.195 62.032 62.100 0.211 0.000 0.925 72 T CB -0.197 68.788 68.868 0.194 0.000 1.036 72 T HN 0.217 nan 8.240 nan 0.000 0.544 73 K N 1.833 122.343 120.400 0.184 0.000 2.057 73 K HA -0.042 4.280 4.320 0.002 0.000 0.207 73 K C 0.978 177.685 176.600 0.179 0.000 1.049 73 K CA 1.580 57.990 56.287 0.204 0.000 0.931 73 K CB -0.017 32.571 32.500 0.146 0.000 0.714 73 K HN 0.642 nan 8.250 nan 0.000 0.440 74 T N -3.189 111.264 114.554 -0.169 0.000 2.754 74 T HA 0.424 4.775 4.350 0.002 0.000 0.296 74 T C -2.968 171.030 174.700 -1.171 0.000 1.205 74 T CA -2.079 59.558 62.100 -0.773 0.000 1.009 74 T CB 1.903 70.498 68.868 -0.454 0.000 1.368 74 T HN -0.261 nan 8.240 nan 0.000 0.509 75 P HA 0.401 nan 4.420 nan 0.000 0.270 75 P C -0.462 176.590 177.300 -0.414 0.000 1.223 75 P CA -0.414 62.208 63.100 -0.798 0.000 0.785 75 P CB 0.500 31.879 31.700 -0.534 0.000 0.923 76 V N -1.229 118.532 119.914 -0.254 0.000 3.155 76 V HA 0.685 4.806 4.120 0.002 0.000 0.313 76 V C -0.855 175.161 176.094 -0.130 0.000 1.162 76 V CA -0.970 61.220 62.300 -0.182 0.000 1.048 76 V CB 2.109 33.822 31.823 -0.183 0.000 1.092 76 V HN 0.124 nan 8.190 nan 0.000 0.447 77 V N 2.133 121.988 119.914 -0.099 0.000 2.376 77 V HA 0.562 4.683 4.120 0.002 0.000 0.287 77 V C -0.060 175.998 176.094 -0.060 0.000 1.015 77 V CA -0.243 62.026 62.300 -0.052 0.000 0.834 77 V CB 1.404 33.222 31.823 -0.009 0.000 1.001 77 V HN 1.024 nan 8.190 nan 0.000 0.428 78 V N 4.376 124.251 119.914 -0.064 0.000 2.539 78 V HA 0.862 4.984 4.120 0.002 0.000 0.292 78 V C -0.332 175.886 176.094 0.207 0.000 1.045 78 V CA -0.541 61.722 62.300 -0.063 0.000 0.945 78 V CB 1.461 33.118 31.823 -0.277 0.000 0.993 78 V HN 0.974 nan 8.190 nan 0.000 0.464 79 M N 3.084 122.774 119.600 0.150 0.000 2.520 79 M HA 0.820 5.301 4.480 0.002 0.000 0.280 79 M C -1.989 174.230 176.300 -0.134 0.000 1.232 79 M CA -0.758 54.581 55.300 0.065 0.000 0.892 79 M CB 2.232 34.853 32.600 0.035 0.000 1.728 79 M HN 0.344 nan 8.290 nan 0.000 0.475 80 V N 3.182 122.907 119.914 -0.314 0.000 2.384 80 V HA 0.547 4.668 4.120 0.002 0.000 0.287 80 V C -0.437 175.523 176.094 -0.224 0.000 1.020 80 V CA -0.538 61.573 62.300 -0.316 0.000 0.850 80 V CB 1.608 33.145 31.823 -0.476 0.000 0.987 80 V HN 0.734 nan 8.190 nan 0.000 0.436 81 L N 4.434 125.525 121.223 -0.221 0.000 2.307 81 L HA 0.640 4.981 4.340 0.002 0.000 0.284 81 L C -0.023 176.750 176.870 -0.162 0.000 1.023 81 L CA -0.277 54.437 54.840 -0.210 0.000 0.810 81 L CB 1.816 43.672 42.059 -0.339 0.000 1.231 81 L HN 0.657 nan 8.230 nan 0.000 0.423 82 E N 1.746 121.866 120.200 -0.133 0.000 2.199 82 E HA 0.754 5.106 4.350 0.002 0.000 0.269 82 E C -0.665 175.863 176.600 -0.121 0.000 0.899 82 E CA -0.512 55.813 56.400 -0.124 0.000 0.772 82 E CB 2.234 31.858 29.700 -0.125 0.000 1.155 82 E HN 0.748 nan 8.360 nan 0.000 0.408 83 G N 2.500 111.228 108.800 -0.119 0.000 2.316 83 G HA2 0.053 4.014 3.960 0.002 0.000 0.296 83 G HA3 0.053 4.014 3.960 0.002 0.000 0.296 83 G C -1.370 173.451 174.900 -0.133 0.000 1.399 83 G CA -1.120 43.904 45.100 -0.127 0.000 0.833 83 G HN 0.576 nan 8.290 nan 0.000 0.565 84 R N 0.047 120.455 120.500 -0.153 0.000 2.488 84 R HA 0.140 4.481 4.340 0.002 0.000 0.317 84 R C -0.085 176.169 176.300 -0.076 0.000 0.941 84 R CA 0.275 56.257 56.100 -0.197 0.000 1.076 84 R CB -0.485 29.725 30.300 -0.151 0.000 0.917 84 R HN 0.863 nan 8.270 nan 0.000 0.407 85 Y N 1.304 121.575 120.300 -0.049 0.000 3.396 85 Y HA -0.355 4.197 4.550 0.002 0.000 0.214 85 Y C 1.431 177.306 175.900 -0.041 0.000 1.203 85 Y CA 0.705 58.783 58.100 -0.038 0.000 1.401 85 Y CB -2.223 36.219 38.460 -0.030 0.000 1.409 85 Y HN 0.825 nan 8.280 nan 0.000 0.594 86 A N -0.759 122.083 122.820 0.036 0.000 1.927 86 A HA -0.206 4.115 4.320 0.002 0.000 0.220 86 A C 2.173 179.758 177.584 0.002 0.000 1.185 86 A CA 2.406 54.440 52.037 -0.005 0.000 0.639 86 A CB -0.821 18.141 19.000 -0.063 0.000 0.820 86 A HN 0.408 nan 8.150 nan 0.000 0.451 87 V N 1.112 121.038 119.914 0.019 0.000 2.233 87 V HA -0.346 3.775 4.120 0.002 0.000 0.247 87 V C 2.655 178.761 176.094 0.020 0.000 1.050 87 V CA 2.523 64.831 62.300 0.013 0.000 1.010 87 V CB -1.114 30.726 31.823 0.029 0.000 0.637 87 V HN 0.930 nan 8.190 nan 0.000 0.444 88 E N 0.229 120.453 120.200 0.040 0.000 2.110 88 E HA -0.172 4.179 4.350 0.002 0.000 0.193 88 E C 2.116 178.728 176.600 0.020 0.000 0.988 88 E CA 1.745 58.156 56.400 0.018 0.000 0.804 88 E CB -0.511 29.185 29.700 -0.007 0.000 0.745 88 E HN 0.403 nan 8.360 nan 0.000 0.458 89 V N 1.571 121.509 119.914 0.040 0.000 2.295 89 V HA -0.230 3.891 4.120 0.002 0.000 0.246 89 V C 2.518 178.647 176.094 0.058 0.000 1.049 89 V CA 1.559 63.886 62.300 0.045 0.000 1.024 89 V CB -0.242 31.616 31.823 0.058 0.000 0.648 89 V HN 0.208 nan 8.190 nan 0.000 0.447 90 V N -0.243 119.699 119.914 0.047 0.000 2.490 90 V HA -0.200 3.922 4.120 0.002 0.000 0.250 90 V C 2.658 178.797 176.094 0.076 0.000 1.061 90 V CA 1.682 64.031 62.300 0.082 0.000 1.064 90 V CB -0.796 30.992 31.823 -0.058 0.000 0.670 90 V HN 0.448 nan 8.190 nan 0.000 0.461 91 R N 0.241 120.758 120.500 0.028 0.000 2.081 91 R HA -0.183 4.158 4.340 0.002 0.000 0.235 91 R C 2.399 178.713 176.300 0.022 0.000 1.131 91 R CA 1.646 57.755 56.100 0.015 0.000 0.960 91 R CB -0.406 29.895 30.300 0.003 0.000 0.856 91 R HN 0.496 nan 8.270 nan 0.000 0.436 92 K N 0.673 121.086 120.400 0.022 0.000 2.057 92 K HA -0.090 4.231 4.320 0.002 0.000 0.207 92 K C 2.154 178.762 176.600 0.014 0.000 1.049 92 K CA 1.268 57.562 56.287 0.011 0.000 0.931 92 K CB 0.017 32.520 32.500 0.005 0.000 0.714 92 K HN 0.066 nan 8.250 nan 0.000 0.440 93 M N 0.201 119.828 119.600 0.044 0.000 2.229 93 M HA -0.110 4.372 4.480 0.002 0.000 0.264 93 M C 2.314 178.623 176.300 0.015 0.000 1.063 93 M CA 1.468 56.790 55.300 0.036 0.000 1.114 93 M CB -0.197 32.475 32.600 0.119 0.000 1.387 93 M HN 0.285 nan 8.290 nan 0.000 0.420 94 A N 0.307 123.161 122.820 0.056 0.000 1.898 94 A HA 0.284 4.606 4.320 0.002 0.000 0.216 94 A C 1.391 178.974 177.584 -0.001 0.000 1.181 94 A CA 1.487 53.550 52.037 0.043 0.000 0.620 94 A CB -0.972 18.065 19.000 0.061 0.000 0.819 94 A HN 0.586 nan 8.150 nan 0.000 0.442 95 G N -2.568 106.228 108.800 -0.006 0.000 2.710 95 G HA2 0.385 4.346 3.960 0.002 0.000 0.668 95 G HA3 0.385 4.346 3.960 0.002 0.000 0.668 95 G C 0.122 175.017 174.900 -0.010 0.000 1.320 95 G CA -0.379 44.710 45.100 -0.019 0.000 0.860 95 G HN 1.758 nan 8.290 nan 0.000 0.538 96 A N -0.342 122.469 122.820 -0.015 0.000 2.561 96 A HA 0.524 4.845 4.320 0.002 0.000 0.234 96 A C 1.879 179.457 177.584 -0.010 0.000 1.055 96 A CA 1.636 53.666 52.037 -0.013 0.000 0.756 96 A CB -0.142 18.847 19.000 -0.018 0.000 0.986 96 A HN 1.839 nan 8.150 nan 0.000 0.505 97 T N 0.902 115.450 114.554 -0.010 0.000 2.653 97 T HA -0.150 4.202 4.350 0.002 0.000 0.268 97 T C 0.821 175.503 174.700 -0.030 0.000 1.035 97 T CA 1.966 64.058 62.100 -0.015 0.000 1.154 97 T CB -0.247 68.602 68.868 -0.032 0.000 0.862 97 T HN 0.796 nan 8.240 nan 0.000 0.441 98 D N 1.793 122.168 120.400 -0.042 0.000 2.347 98 D HA 0.119 4.760 4.640 0.002 0.000 0.235 98 D C -1.446 174.835 176.300 -0.032 0.000 1.149 98 D CA -2.487 51.483 54.000 -0.049 0.000 0.850 98 D CB 1.628 42.395 40.800 -0.056 0.000 1.061 98 D HN 0.076 nan 8.370 nan 0.000 0.487 99 P HA -0.226 nan 4.420 nan 0.000 0.218 99 P C 1.106 178.393 177.300 -0.021 0.000 1.146 99 P CA 1.238 64.328 63.100 -0.016 0.000 0.813 99 P CB 0.119 31.819 31.700 -0.001 0.000 0.778 100 K N -0.276 120.110 120.400 -0.025 0.000 2.209 100 K HA -0.120 4.202 4.320 0.002 0.000 0.204 100 K C 1.124 177.710 176.600 -0.023 0.000 1.048 100 K CA 1.475 57.748 56.287 -0.023 0.000 0.940 100 K CB -0.545 31.940 32.500 -0.025 0.000 0.729 100 K HN 0.023 nan 8.250 nan 0.000 0.451 101 D N 1.099 121.484 120.400 -0.025 0.000 2.354 101 D HA 0.101 4.743 4.640 0.002 0.000 0.209 101 D C 0.263 176.548 176.300 -0.026 0.000 1.015 101 D CA 0.329 54.315 54.000 -0.024 0.000 0.867 101 D CB 0.347 41.133 40.800 -0.023 0.000 0.933 101 D HN 0.372 nan 8.370 nan 0.000 0.520 102 A N 1.024 123.827 122.820 -0.029 0.000 2.477 102 A HA 0.504 4.825 4.320 0.002 0.000 0.246 102 A C 0.518 178.077 177.584 -0.043 0.000 1.078 102 A CA -0.232 51.784 52.037 -0.035 0.000 0.770 102 A CB 0.358 19.334 19.000 -0.038 0.000 1.011 102 A HN 0.145 nan 8.150 nan 0.000 0.494 103 A N 4.055 126.848 122.820 -0.045 0.000 2.425 103 A HA 0.564 4.886 4.320 0.002 0.000 0.249 103 A C -2.349 175.195 177.584 -0.066 0.000 1.084 103 A CA -1.264 50.744 52.037 -0.048 0.000 0.781 103 A CB -0.478 18.497 19.000 -0.042 0.000 1.019 103 A HN 0.631 nan 8.150 nan 0.000 0.490 104 P HA 0.293 nan 4.420 nan 0.000 0.265 104 P C 1.071 178.316 177.300 -0.091 0.000 1.193 104 P CA 1.808 64.862 63.100 -0.078 0.000 0.765 104 P CB 0.828 32.494 31.700 -0.056 0.000 0.823 105 G N 1.402 110.125 108.800 -0.129 0.000 2.339 105 G HA2 -0.191 3.771 3.960 0.002 0.000 0.209 105 G HA3 -0.191 3.771 3.960 0.002 0.000 0.209 105 G C 0.375 175.175 174.900 -0.166 0.000 1.015 105 G CA 0.185 45.207 45.100 -0.130 0.000 0.635 105 G HN 0.776 nan 8.290 nan 0.000 0.499 106 T N -0.397 114.061 114.554 -0.160 0.000 2.849 106 T HA 0.700 5.051 4.350 0.002 0.000 0.284 106 T C 1.744 176.282 174.700 -0.271 0.000 1.004 106 T CA -0.033 61.969 62.100 -0.163 0.000 1.021 106 T CB 1.603 70.410 68.868 -0.101 0.000 1.013 106 T HN 0.246 nan 8.240 nan 0.000 0.527 107 I N 0.473 120.892 120.570 -0.252 0.000 2.179 107 I HA -0.149 4.022 4.170 0.002 0.000 0.242 107 I C 3.087 179.051 176.117 -0.256 0.000 1.088 107 I CA 1.365 62.461 61.300 -0.340 0.000 1.357 107 I CB -0.321 37.600 38.000 -0.131 0.000 1.051 107 I HN 0.665 nan 8.210 nan 0.000 0.409 108 R N 0.502 120.942 120.500 -0.100 0.000 2.115 108 R HA -0.068 4.274 4.340 0.002 0.000 0.230 108 R C 2.400 178.659 176.300 -0.069 0.000 1.111 108 R CA 1.241 57.321 56.100 -0.033 0.000 0.976 108 R CB -0.596 29.702 30.300 -0.003 0.000 0.870 108 R HN 0.449 nan 8.270 nan 0.000 0.445 109 G N 0.856 109.586 108.800 -0.116 0.000 2.408 109 G HA2 -0.223 3.738 3.960 0.002 0.000 0.217 109 G HA3 -0.223 3.738 3.960 0.002 0.000 0.217 109 G C 0.837 175.658 174.900 -0.132 0.000 1.150 109 G CA 0.852 45.889 45.100 -0.106 0.000 0.776 109 G HN 0.211 nan 8.290 nan 0.000 0.542 110 D N -0.361 119.876 120.400 -0.272 0.000 2.240 110 D HA 0.089 4.731 4.640 0.002 0.000 0.206 110 D C 1.845 178.111 176.300 -0.057 0.000 0.963 110 D CA 0.421 54.245 54.000 -0.293 0.000 0.863 110 D CB -0.060 40.374 40.800 -0.610 0.000 0.973 110 D HN 0.512 nan 8.370 nan 0.000 0.501 111 F N 0.237 120.174 119.950 -0.022 0.000 2.717 111 F HA 0.309 4.838 4.527 0.003 0.000 0.297 111 F C 1.530 177.324 175.800 -0.010 0.000 1.113 111 F CA -0.576 57.414 58.000 -0.017 0.000 1.319 111 F CB 0.937 39.927 39.000 -0.017 0.000 1.097 111 F HN -0.179 nan 8.300 nan 0.000 0.595 112 G N 0.308 109.196 108.800 0.147 0.000 2.417 112 G HA2 0.525 4.486 3.960 0.002 0.000 0.334 112 G HA3 0.525 4.486 3.960 0.002 0.000 0.334 112 G C -0.558 174.364 174.900 0.037 0.000 1.150 112 G CA -0.035 45.116 45.100 0.085 0.000 0.923 112 G HN 0.085 nan 8.290 nan 0.000 0.485 113 L N -0.784 120.450 121.223 0.017 0.000 1.362 113 L HA 0.341 4.682 4.340 0.002 0.000 0.100 113 L C -0.018 176.840 176.870 -0.021 0.000 1.446 113 L CA 0.176 55.015 54.840 -0.003 0.000 1.142 113 L CB -0.394 41.667 42.059 0.004 0.000 2.348 113 L HN 0.415 nan 8.230 nan 0.000 0.458 114 E N 1.908 122.096 120.200 -0.020 0.000 2.398 114 E HA 0.455 4.807 4.350 0.002 0.000 0.263 114 E C -0.268 176.292 176.600 -0.067 0.000 1.046 114 E CA 0.500 56.878 56.400 -0.036 0.000 0.908 114 E CB 1.241 30.925 29.700 -0.027 0.000 0.963 114 E HN 0.306 nan 8.360 nan 0.000 0.431 115 V N -1.248 118.617 119.914 -0.081 0.000 3.102 115 V HA 0.735 4.857 4.120 0.002 0.000 0.312 115 V C 0.283 176.309 176.094 -0.115 0.000 1.135 115 V CA -0.553 61.671 62.300 -0.128 0.000 1.022 115 V CB 1.820 33.566 31.823 -0.127 0.000 1.056 115 V HN 0.762 nan 8.190 nan 0.000 0.436 116 S N -0.189 115.419 115.700 -0.153 0.000 3.617 116 S HA 0.412 4.883 4.470 0.002 0.000 0.220 116 S C 0.617 175.164 174.600 -0.088 0.000 1.040 116 S CA 0.207 58.345 58.200 -0.103 0.000 1.454 116 S CB 0.408 63.544 63.200 -0.107 0.000 1.045 116 S HN 0.739 nan 8.310 nan 0.000 0.658 117 D N 1.662 122.025 120.400 -0.061 0.000 2.317 117 D HA 0.323 4.964 4.640 0.002 0.000 0.211 117 D C 0.632 176.902 176.300 -0.051 0.000 0.966 117 D CA 0.826 54.807 54.000 -0.032 0.000 0.876 117 D CB -0.043 40.758 40.800 0.002 0.000 0.927 117 D HN 0.577 nan 8.370 nan 0.000 0.519 118 A N 0.469 123.215 122.820 -0.123 0.000 2.330 118 A HA 0.491 4.812 4.320 0.002 0.000 0.329 118 A C -0.099 177.305 177.584 -0.299 0.000 1.135 118 A CA -0.537 51.388 52.037 -0.186 0.000 0.817 118 A CB 1.216 20.100 19.000 -0.193 0.000 1.269 118 A HN -0.053 nan 8.150 nan 0.000 0.469 119 I N 1.940 122.338 120.570 -0.285 0.000 2.270 119 I HA 0.076 4.247 4.170 0.002 0.000 0.300 119 I C -0.075 175.860 176.117 -0.304 0.000 1.186 119 I CA -0.323 60.824 61.300 -0.255 0.000 1.431 119 I CB -1.107 36.763 38.000 -0.217 0.000 1.485 119 I HN 0.420 nan 8.210 nan 0.000 0.650 120 C N 5.872 124.899 119.300 -0.455 0.000 2.592 120 C HA 0.016 4.477 4.460 0.002 0.000 0.408 120 C C 1.445 176.388 174.990 -0.079 0.000 1.436 120 C CA -0.271 58.456 59.018 -0.485 0.000 1.595 120 C CB -1.354 26.142 27.740 -0.407 0.000 2.487 120 C HN 0.817 nan 8.230 nan 0.000 0.610 121 N N 1.299 120.071 118.700 0.120 0.000 2.536 121 N HA 0.265 5.006 4.740 0.002 0.000 0.286 121 N C 0.359 175.970 175.510 0.169 0.000 1.577 121 N CA -0.145 52.975 53.050 0.117 0.000 0.883 121 N CB -0.202 38.333 38.487 0.081 0.000 1.390 121 N HN 0.451 nan 8.380 nan 0.000 0.491 122 V N -0.765 119.271 119.914 0.204 0.000 0.524 122 V HA -0.377 3.744 4.120 0.002 0.000 0.092 122 V C 0.786 176.986 176.094 0.177 0.000 2.204 122 V CA 2.317 64.729 62.300 0.187 0.000 3.556 122 V CB -1.931 30.009 31.823 0.195 0.000 0.846 122 V HN 0.746 nan 8.190 nan 0.000 0.884 123 I N -2.413 118.266 120.570 0.181 0.000 3.279 123 I HA 0.864 5.035 4.170 0.002 0.000 0.315 123 I C -0.621 175.623 176.117 0.210 0.000 1.187 123 I CA -0.964 60.444 61.300 0.180 0.000 0.953 123 I CB 2.257 40.373 38.000 0.193 0.000 1.279 123 I HN 0.336 nan 8.210 nan 0.000 0.465 124 H N 1.775 120.918 119.070 0.122 0.000 2.524 124 H HA 0.885 5.443 4.556 0.003 0.000 0.353 124 H C -1.457 173.940 175.328 0.115 0.000 1.136 124 H CA -0.317 55.823 56.048 0.153 0.000 1.193 124 H CB 1.996 31.859 29.762 0.168 0.000 1.558 124 H HN 1.011 nan 8.280 nan 0.000 0.515 125 A N 3.304 125.709 122.820 -0.691 0.000 2.398 125 A HA 0.472 4.794 4.320 0.002 0.000 0.301 125 A C -0.638 176.637 177.584 -0.516 0.000 1.041 125 A CA -0.759 51.030 52.037 -0.412 0.000 0.711 125 A CB 1.173 20.088 19.000 -0.142 0.000 1.240 125 A HN 0.760 nan 8.150 nan 0.000 0.420 126 S N 1.470 117.049 115.700 -0.203 0.000 2.558 126 S HA 0.016 4.487 4.470 0.002 0.000 0.293 126 S C 0.537 175.131 174.600 -0.011 0.000 1.292 126 S CA 0.010 58.214 58.200 0.007 0.000 1.063 126 S CB 0.384 63.635 63.200 0.085 0.000 0.831 126 S HN 0.696 nan 8.310 nan 0.000 0.499 127 D N 0.923 121.352 120.400 0.049 0.000 2.289 127 D HA 0.033 4.675 4.640 0.002 0.000 0.207 127 D C 0.890 177.216 176.300 0.042 0.000 0.966 127 D CA 0.758 54.786 54.000 0.047 0.000 0.868 127 D CB 0.230 41.081 40.800 0.084 0.000 0.943 127 D HN 0.608 nan 8.370 nan 0.000 0.514 128 S N -1.496 114.234 115.700 0.049 0.000 2.643 128 S HA 0.315 4.786 4.470 0.002 0.000 0.270 128 S C 0.439 175.065 174.600 0.043 0.000 1.166 128 S CA -0.872 57.353 58.200 0.042 0.000 0.815 128 S CB 2.267 65.492 63.200 0.040 0.000 1.139 128 S HN -0.234 nan 8.310 nan 0.000 0.472 129 K N 0.650 121.073 120.400 0.039 0.000 2.097 129 K HA -0.099 4.222 4.320 0.002 0.000 0.206 129 K C 1.943 178.564 176.600 0.035 0.000 1.049 129 K CA 1.619 57.927 56.287 0.034 0.000 0.933 129 K CB -0.219 32.300 32.500 0.032 0.000 0.717 129 K HN 0.753 nan 8.250 nan 0.000 0.442 130 E N 0.688 120.909 120.200 0.035 0.000 2.047 130 E HA -0.142 4.209 4.350 0.002 0.000 0.191 130 E C 1.811 178.438 176.600 0.046 0.000 0.987 130 E CA 1.215 57.635 56.400 0.034 0.000 0.799 130 E CB 0.159 29.876 29.700 0.028 0.000 0.752 130 E HN 0.097 nan 8.360 nan 0.000 0.449 131 S N 0.305 116.039 115.700 0.057 0.000 2.383 131 S HA -0.104 4.368 4.470 0.002 0.000 0.227 131 S C 1.974 176.640 174.600 0.109 0.000 1.026 131 S CA 0.830 59.078 58.200 0.081 0.000 0.981 131 S CB -0.169 63.090 63.200 0.098 0.000 0.818 131 S HN 0.469 nan 8.310 nan 0.000 0.472 132 A N 1.537 124.413 122.820 0.092 0.000 1.883 132 A HA -0.195 4.127 4.320 0.002 0.000 0.217 132 A C 2.037 179.673 177.584 0.086 0.000 1.186 132 A CA 1.831 53.923 52.037 0.093 0.000 0.624 132 A CB -0.690 18.340 19.000 0.049 0.000 0.822 132 A HN 0.595 nan 8.150 nan 0.000 0.444 133 E N -0.520 119.716 120.200 0.060 0.000 2.058 133 E HA -0.252 4.099 4.350 0.002 0.000 0.194 133 E C 2.319 178.959 176.600 0.067 0.000 0.997 133 E CA 1.330 57.760 56.400 0.050 0.000 0.801 133 E CB -0.160 29.559 29.700 0.032 0.000 0.746 133 E HN 0.587 nan 8.360 nan 0.000 0.450 134 R N 0.388 120.930 120.500 0.071 0.000 2.073 134 R HA -0.165 4.176 4.340 0.002 0.000 0.234 134 R C 2.122 178.489 176.300 0.111 0.000 1.134 134 R CA 1.947 58.089 56.100 0.069 0.000 0.952 134 R CB -0.044 30.289 30.300 0.054 0.000 0.850 134 R HN 0.232 nan 8.270 nan 0.000 0.433 135 E N 0.196 120.503 120.200 0.179 0.000 2.072 135 E HA -0.172 4.180 4.350 0.002 0.000 0.191 135 E C 2.082 178.900 176.600 0.365 0.000 0.985 135 E CA 1.318 57.907 56.400 0.315 0.000 0.801 135 E CB -0.103 29.841 29.700 0.406 0.000 0.750 135 E HN 0.409 nan 8.360 nan 0.000 0.452 136 I N 1.149 121.875 120.570 0.260 0.000 2.264 136 I HA -0.274 3.897 4.170 0.002 0.000 0.248 136 I C 2.284 178.568 176.117 0.278 0.000 1.111 136 I CA 0.891 62.355 61.300 0.274 0.000 1.382 136 I CB -0.181 37.887 38.000 0.113 0.000 1.060 136 I HN 0.015 nan 8.210 nan 0.000 0.418 137 S N 0.710 116.505 115.700 0.157 0.000 2.383 137 S HA -0.115 4.356 4.470 0.002 0.000 0.227 137 S C 1.873 176.494 174.600 0.035 0.000 1.026 137 S CA 1.063 59.318 58.200 0.091 0.000 0.981 137 S CB -0.244 62.983 63.200 0.045 0.000 0.818 137 S HN 0.211 nan 8.310 nan 0.000 0.472 138 L N 0.044 121.256 121.223 -0.019 0.000 2.131 138 L HA 0.047 4.388 4.340 0.002 0.000 0.210 138 L C 1.604 178.199 176.870 -0.458 0.000 1.092 138 L CA 1.690 56.364 54.840 -0.276 0.000 0.759 138 L CB -0.718 41.074 42.059 -0.444 0.000 0.903 138 L HN 0.298 nan 8.230 nan 0.000 0.435 139 F N -3.293 116.645 119.950 -0.021 0.000 2.678 139 F HA 0.211 4.738 4.527 0.000 0.000 0.291 139 F C 0.502 176.062 175.800 -0.399 0.000 1.123 139 F CA -0.360 57.519 58.000 -0.201 0.000 1.395 139 F CB 0.226 39.092 39.000 -0.224 0.000 1.121 139 F HN -0.250 nan 8.300 nan 0.000 0.592 140 F N 0.465 120.486 119.950 0.118 0.000 2.551 140 F HA 0.457 4.987 4.527 0.005 0.000 0.316 140 F C -0.023 175.775 175.800 -0.003 0.000 1.089 140 F CA -1.394 56.633 58.000 0.045 0.000 0.915 140 F CB 1.451 40.466 39.000 0.025 0.000 1.186 140 F HN -0.439 nan 8.300 nan 0.000 0.456 141 K N 3.078 123.571 120.400 0.155 0.000 2.098 141 K HA 0.316 4.638 4.320 0.002 0.000 0.261 141 K C -1.932 174.697 176.600 0.049 0.000 0.987 141 K CA -1.577 54.751 56.287 0.069 0.000 0.916 141 K CB 1.234 33.753 32.500 0.031 0.000 1.039 141 K HN 0.203 nan 8.250 nan 0.000 0.455 142 P HA -0.181 nan 4.420 nan 0.000 0.218 142 P C 0.108 177.351 177.300 -0.095 0.000 1.146 142 P CA 1.259 64.335 63.100 -0.039 0.000 0.813 142 P CB 0.295 31.981 31.700 -0.024 0.000 0.778 143 E N -0.524 119.640 120.200 -0.060 0.000 2.338 143 E HA -0.137 4.214 4.350 0.002 0.000 0.197 143 E C 1.247 177.739 176.600 -0.181 0.000 1.007 143 E CA 0.852 57.209 56.400 -0.070 0.000 0.849 143 E CB -0.617 29.086 29.700 0.004 0.000 0.774 143 E HN 0.468 nan 8.360 nan 0.000 0.506 144 E N -0.295 119.792 120.200 -0.187 0.000 2.476 144 E HA 0.157 4.509 4.350 0.002 0.000 0.196 144 E C -0.265 175.956 176.600 -0.631 0.000 1.029 144 E CA -0.076 56.189 56.400 -0.225 0.000 0.896 144 E CB 0.454 30.266 29.700 0.188 0.000 1.012 144 E HN 0.155 nan 8.360 nan 0.000 0.475 145 L N 1.100 121.874 121.223 -0.749 0.000 2.322 145 L HA 0.484 4.826 4.340 0.002 0.000 0.281 145 L C -0.657 175.752 176.870 -0.767 0.000 1.014 145 L CA -0.792 53.661 54.840 -0.645 0.000 0.815 145 L CB 0.864 42.733 42.059 -0.316 0.000 1.247 145 L HN -0.081 nan 8.230 nan 0.000 0.421 146 F N 0.356 120.349 119.950 0.071 0.000 2.579 146 F HA 0.473 5.000 4.527 0.000 0.000 0.324 146 F C 0.118 176.014 175.800 0.160 0.000 1.058 146 F CA -0.792 57.289 58.000 0.135 0.000 0.944 146 F CB 1.792 40.899 39.000 0.178 0.000 1.245 146 F HN 0.383 nan 8.300 nan 0.000 0.477 147 E N 2.128 122.537 120.200 0.348 0.000 2.145 147 E HA 0.422 4.773 4.350 0.002 0.000 0.262 147 E C -1.845 174.910 176.600 0.258 0.000 0.883 147 E CA -0.541 55.965 56.400 0.178 0.000 0.748 147 E CB 1.085 30.843 29.700 0.097 0.000 1.140 147 E HN 0.597 nan 8.360 nan 0.000 0.417 148 Y N 1.717 122.066 120.300 0.081 0.000 2.656 148 Y HA 0.636 5.188 4.550 0.003 0.000 0.334 148 Y C -3.007 172.929 175.900 0.060 0.000 1.179 148 Y CA -2.551 55.588 58.100 0.064 0.000 1.050 148 Y CB 0.853 39.343 38.460 0.049 0.000 1.308 148 Y HN 0.208 nan 8.280 nan 0.000 0.456 149 P HA 0.379 nan 4.420 nan 0.000 0.290 149 P C -0.867 176.517 177.300 0.141 0.000 1.276 149 P CA -0.373 62.770 63.100 0.071 0.000 0.808 149 P CB 1.787 33.571 31.700 0.140 0.000 0.966 150 R N 1.661 122.189 120.500 0.046 0.000 2.549 150 R HA 0.413 4.755 4.340 0.002 0.000 0.267 150 R C 1.623 178.018 176.300 0.157 0.000 1.045 150 R CA -0.266 55.904 56.100 0.117 0.000 1.115 150 R CB 0.955 31.279 30.300 0.041 0.000 1.121 150 R HN 0.551 nan 8.270 nan 0.000 0.543 151 A N 1.673 124.593 122.820 0.167 0.000 1.896 151 A HA -0.259 4.063 4.320 0.002 0.000 0.220 151 A C 1.651 179.380 177.584 0.241 0.000 1.206 151 A CA 2.577 54.740 52.037 0.210 0.000 0.647 151 A CB -0.615 18.484 19.000 0.165 0.000 0.828 151 A HN 0.729 nan 8.150 nan 0.000 0.455 152 A N -1.162 121.706 122.820 0.080 0.000 2.278 152 A HA 0.204 4.526 4.320 0.002 0.000 0.212 152 A C 1.260 178.758 177.584 -0.145 0.000 1.213 152 A CA 0.956 52.896 52.037 -0.160 0.000 0.840 152 A CB -0.433 18.497 19.000 -0.118 0.000 0.866 152 A HN 0.435 nan 8.150 nan 0.000 0.489 153 D N 0.563 121.004 120.400 0.068 0.000 2.133 153 D HA -0.228 4.413 4.640 0.002 0.000 0.195 153 D C 1.858 178.243 176.300 0.142 0.000 0.997 153 D CA 1.714 55.804 54.000 0.149 0.000 0.840 153 D CB -0.386 40.490 40.800 0.127 0.000 0.947 153 D HN 0.899 nan 8.370 nan 0.000 0.452 154 W N 0.370 121.760 121.300 0.150 0.000 2.392 154 W HA -0.149 4.512 4.660 0.002 0.000 0.279 154 W C 1.842 178.395 176.519 0.056 0.000 1.225 154 W CA -0.008 57.391 57.345 0.090 0.000 1.233 154 W CB -1.460 28.037 29.460 0.061 0.000 1.122 154 W HN -0.052 nan 8.180 nan 0.000 0.561 155 F N 1.643 120.971 119.950 -1.038 0.000 2.216 155 F HA -0.177 4.352 4.527 0.002 0.000 0.300 155 F C 1.651 177.037 175.800 -0.690 0.000 1.085 155 F CA 1.569 58.886 58.000 -1.138 0.000 1.326 155 F CB -0.576 37.474 39.000 -1.582 0.000 1.027 155 F HN -0.237 nan 8.300 nan 0.000 0.497 156 Y N -0.048 120.206 120.300 -0.076 0.000 2.466 156 Y HA 0.163 4.715 4.550 0.002 0.000 0.272 156 Y C 0.653 176.516 175.900 -0.063 0.000 1.169 156 Y CA -0.639 57.432 58.100 -0.047 0.000 1.285 156 Y CB -0.560 37.909 38.460 0.014 0.000 1.078 156 Y HN -0.353 nan 8.280 nan 0.000 0.523 157 K N 2.344 122.773 120.400 0.049 0.000 2.511 157 K HA -0.000 4.321 4.320 0.002 0.000 0.280 157 K C 0.147 176.751 176.600 0.006 0.000 1.008 157 K CA 0.412 56.727 56.287 0.046 0.000 1.050 157 K CB 0.538 33.075 32.500 0.062 0.000 0.889 157 K HN 0.364 nan 8.250 nan 0.000 0.484 158 K N 0.000 120.410 120.400 0.016 0.000 2.780 158 K HA 0.000 4.321 4.320 0.002 0.000 0.191 158 K CA 0.000 56.288 56.287 0.002 0.000 0.838 158 K CB 0.000 32.505 32.500 0.008 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543