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 2dxe_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 FYKKGI 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 0.000 174.505 174.600 -0.158 0.000 1.055 5 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 5 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 6 E N 0.665 120.709 120.200 -0.260 0.000 2.442 6 E HA 0.145 4.496 4.350 0.002 0.000 0.195 6 E C -0.264 176.052 176.600 -0.473 0.000 1.030 6 E CA 0.445 56.514 56.400 -0.552 0.000 0.869 6 E CB -0.025 29.205 29.700 -0.783 0.000 0.857 6 E HN 0.564 nan 8.360 nan 0.000 0.505 7 T N 2.476 116.867 114.554 -0.271 0.000 2.834 7 T HA 0.108 4.459 4.350 0.002 0.000 0.298 7 T C -0.050 174.560 174.700 -0.150 0.000 0.966 7 T CA 0.430 62.410 62.100 -0.199 0.000 1.141 7 T CB 0.552 69.333 68.868 -0.146 0.000 0.905 7 T HN 0.079 nan 8.240 nan 0.000 0.535 8 E N 2.283 122.407 120.200 -0.127 0.000 2.410 8 E HA 0.603 4.955 4.350 0.002 0.000 0.269 8 E C -0.516 176.036 176.600 -0.079 0.000 0.937 8 E CA -1.161 55.191 56.400 -0.081 0.000 0.793 8 E CB 2.183 31.856 29.700 -0.045 0.000 1.314 8 E HN 0.367 nan 8.360 nan 0.000 0.447 9 R N 0.339 120.800 120.500 -0.065 0.000 2.599 9 R HA 0.546 4.888 4.340 0.002 0.000 0.295 9 R C -0.920 175.343 176.300 -0.061 0.000 0.963 9 R CA -0.541 55.511 56.100 -0.080 0.000 0.883 9 R CB 2.322 32.571 30.300 -0.084 0.000 1.171 9 R HN 0.401 nan 8.270 nan 0.000 0.450 10 T N 2.073 116.576 114.554 -0.084 0.000 2.906 10 T HA 0.389 4.740 4.350 0.002 0.000 0.295 10 T C -1.494 173.162 174.700 -0.072 0.000 1.075 10 T CA -0.672 61.392 62.100 -0.059 0.000 1.005 10 T CB 1.288 70.114 68.868 -0.071 0.000 1.136 10 T HN 0.211 nan 8.240 nan 0.000 0.498 11 L N 4.617 125.841 121.223 0.002 0.000 2.295 11 L HA 0.749 5.091 4.340 0.002 0.000 0.285 11 L C -1.199 175.694 176.870 0.037 0.000 1.035 11 L CA -0.469 54.392 54.840 0.035 0.000 0.806 11 L CB 1.174 43.327 42.059 0.156 0.000 1.214 11 L HN 0.483 nan 8.230 nan 0.000 0.426 12 V N 6.476 126.374 119.914 -0.028 0.000 2.604 12 V HA 0.512 4.633 4.120 0.002 0.000 0.305 12 V C 0.025 176.115 176.094 -0.006 0.000 1.043 12 V CA -0.573 61.720 62.300 -0.012 0.000 0.888 12 V CB 2.348 34.095 31.823 -0.127 0.000 0.995 12 V HN 0.584 nan 8.190 nan 0.000 0.429 13 I N 5.284 125.880 120.570 0.043 0.000 2.389 13 I HA 0.465 4.637 4.170 0.002 0.000 0.288 13 I C -0.484 175.643 176.117 0.016 0.000 0.999 13 I CA -0.454 60.803 61.300 -0.071 0.000 1.129 13 I CB 1.954 39.837 38.000 -0.195 0.000 1.288 13 I HN 0.421 nan 8.210 nan 0.000 0.444 14 I N 7.053 127.621 120.570 -0.004 0.000 2.294 14 I HA 0.159 4.331 4.170 0.002 0.000 0.295 14 I C 0.511 176.607 176.117 -0.035 0.000 1.098 14 I CA -0.397 60.918 61.300 0.025 0.000 1.277 14 I CB 0.133 38.151 38.000 0.030 0.000 1.434 14 I HN 0.512 nan 8.210 nan 0.000 0.498 15 K N 7.165 127.554 120.400 -0.019 0.000 2.286 15 K HA 0.090 4.411 4.320 0.002 0.000 0.256 15 K C -1.532 175.014 176.600 -0.090 0.000 0.999 15 K CA -1.164 55.063 56.287 -0.100 0.000 0.908 15 K CB 0.137 32.578 32.500 -0.097 0.000 0.981 15 K HN 0.202 nan 8.250 nan 0.000 0.500 16 P HA -0.256 nan 4.420 nan 0.000 0.217 16 P C 0.591 177.898 177.300 0.011 0.000 1.151 16 P CA 1.578 64.623 63.100 -0.092 0.000 0.849 16 P CB 0.047 31.693 31.700 -0.091 0.000 0.787 17 D N -0.357 120.126 120.400 0.138 0.000 2.117 17 D HA -0.154 4.487 4.640 0.002 0.000 0.197 17 D C 1.815 178.139 176.300 0.039 0.000 0.987 17 D CA 1.692 55.764 54.000 0.120 0.000 0.829 17 D CB -1.138 39.773 40.800 0.185 0.000 0.961 17 D HN 0.135 nan 8.370 nan 0.000 0.460 18 A N 0.991 123.831 122.820 0.032 0.000 1.898 18 A HA -0.028 4.293 4.320 0.002 0.000 0.216 18 A C 2.659 180.209 177.584 -0.056 0.000 1.181 18 A CA 1.438 53.464 52.037 -0.018 0.000 0.620 18 A CB -0.785 18.218 19.000 0.006 0.000 0.819 18 A HN 0.178 nan 8.150 nan 0.000 0.442 19 V N -0.346 119.532 119.914 -0.059 0.000 2.261 19 V HA -0.231 3.890 4.120 0.002 0.000 0.246 19 V C 2.575 178.619 176.094 -0.083 0.000 1.047 19 V CA 2.016 64.265 62.300 -0.085 0.000 1.015 19 V CB -0.854 30.895 31.823 -0.123 0.000 0.642 19 V HN 0.357 nan 8.190 nan 0.000 0.446 20 V N 0.003 119.873 119.914 -0.072 0.000 2.332 20 V HA -0.266 3.855 4.120 0.002 0.000 0.248 20 V C 2.397 178.459 176.094 -0.054 0.000 1.055 20 V CA 2.070 64.334 62.300 -0.060 0.000 1.038 20 V CB -0.809 30.992 31.823 -0.037 0.000 0.651 20 V HN 0.489 nan 8.190 nan 0.000 0.450 21 R N 0.009 120.475 120.500 -0.056 0.000 2.313 21 R HA 0.201 4.543 4.340 0.002 0.000 0.199 21 R C 1.457 177.701 176.300 -0.094 0.000 0.958 21 R CA 0.615 56.673 56.100 -0.069 0.000 1.047 21 R CB -0.135 30.121 30.300 -0.072 0.000 0.955 21 R HN 0.585 nan 8.270 nan 0.000 0.481 22 G N 1.299 110.044 108.800 -0.092 0.000 2.272 22 G HA2 -0.243 3.719 3.960 0.002 0.000 0.280 22 G HA3 -0.243 3.719 3.960 0.002 0.000 0.280 22 G C 0.304 175.123 174.900 -0.136 0.000 1.067 22 G CA -0.107 44.934 45.100 -0.097 0.000 0.902 22 G HN 0.323 nan 8.290 nan 0.000 0.500 23 L N -0.679 120.446 121.223 -0.165 0.000 2.728 23 L HA 0.355 4.697 4.340 0.002 0.000 0.238 23 L C 2.598 179.373 176.870 -0.158 0.000 1.143 23 L CA -0.399 54.292 54.840 -0.248 0.000 0.937 23 L CB -0.124 41.704 42.059 -0.386 0.000 1.225 23 L HN 0.357 nan 8.230 nan 0.000 0.507 24 I N 0.785 121.301 120.570 -0.091 0.000 2.118 24 I HA -0.261 3.911 4.170 0.002 0.000 0.241 24 I C 2.621 178.724 176.117 -0.024 0.000 1.070 24 I CA 1.909 63.185 61.300 -0.040 0.000 1.327 24 I CB -0.635 37.348 38.000 -0.029 0.000 1.034 24 I HN 0.358 nan 8.210 nan 0.000 0.405 25 G N 0.193 108.971 108.800 -0.038 0.000 2.440 25 G HA2 -0.236 3.726 3.960 0.002 0.000 0.218 25 G HA3 -0.236 3.726 3.960 0.002 0.000 0.218 25 G C 1.510 176.396 174.900 -0.023 0.000 1.154 25 G CA 0.722 45.810 45.100 -0.021 0.000 0.767 25 G HN 0.442 nan 8.290 nan 0.000 0.552 26 E N -0.047 120.118 120.200 -0.058 0.000 2.110 26 E HA -0.057 4.295 4.350 0.002 0.000 0.193 26 E C 2.466 179.074 176.600 0.012 0.000 0.988 26 E CA 0.567 56.950 56.400 -0.029 0.000 0.804 26 E CB -0.119 29.517 29.700 -0.108 0.000 0.745 26 E HN 0.507 nan 8.360 nan 0.000 0.458 27 I N 0.792 121.358 120.570 -0.007 0.000 2.202 27 I HA -0.246 3.926 4.170 0.002 0.000 0.242 27 I C 2.319 178.356 176.117 -0.134 0.000 1.091 27 I CA 0.953 62.230 61.300 -0.039 0.000 1.368 27 I CB -0.150 37.876 38.000 0.044 0.000 1.058 27 I HN 0.088 nan 8.210 nan 0.000 0.410 28 I N 0.126 120.718 120.570 0.036 0.000 2.208 28 I HA -0.294 3.877 4.170 0.002 0.000 0.245 28 I C 2.594 178.753 176.117 0.070 0.000 1.097 28 I CA 1.269 62.655 61.300 0.143 0.000 1.363 28 I CB -0.330 37.745 38.000 0.126 0.000 1.051 28 I HN 0.154 nan 8.210 nan 0.000 0.413 29 S N 0.357 116.063 115.700 0.009 0.000 2.383 29 S HA -0.159 4.313 4.470 0.002 0.000 0.229 29 S C 2.020 176.596 174.600 -0.039 0.000 1.030 29 S CA 1.147 59.349 58.200 0.003 0.000 1.002 29 S CB -0.261 62.940 63.200 0.001 0.000 0.829 29 S HN 0.382 nan 8.310 nan 0.000 0.467 30 R N -0.076 120.334 120.500 -0.151 0.000 2.096 30 R HA -0.056 4.285 4.340 0.002 0.000 0.235 30 R C 1.847 178.041 176.300 -0.177 0.000 1.127 30 R CA 1.356 57.320 56.100 -0.227 0.000 0.968 30 R CB -0.445 29.621 30.300 -0.390 0.000 0.861 30 R HN 0.390 nan 8.270 nan 0.000 0.440 31 F N 1.157 121.121 119.950 0.023 0.000 2.163 31 F HA -0.060 4.468 4.527 0.002 0.000 0.297 31 F C 2.241 178.043 175.800 0.005 0.000 1.094 31 F CA 0.919 58.924 58.000 0.010 0.000 1.290 31 F CB -0.615 38.393 39.000 0.013 0.000 1.017 31 F HN 0.005 nan 8.300 nan 0.000 0.483 32 E N 0.064 120.374 120.200 0.183 0.000 2.077 32 E HA -0.236 4.116 4.350 0.002 0.000 0.193 32 E C 2.046 178.684 176.600 0.064 0.000 0.989 32 E CA 1.200 57.666 56.400 0.110 0.000 0.800 32 E CB -0.151 29.603 29.700 0.091 0.000 0.746 32 E HN 0.103 nan 8.360 nan 0.000 0.452 33 K N 1.179 121.604 120.400 0.041 0.000 2.147 33 K HA -0.155 4.166 4.320 0.002 0.000 0.205 33 K C 1.863 178.471 176.600 0.014 0.000 1.049 33 K CA 1.010 57.307 56.287 0.016 0.000 0.936 33 K CB 0.024 32.522 32.500 -0.003 0.000 0.722 33 K HN -0.171 nan 8.250 nan 0.000 0.446 34 K N -1.076 119.343 120.400 0.032 0.000 2.211 34 K HA -0.026 4.296 4.320 0.002 0.000 0.203 34 K C 0.834 177.437 176.600 0.006 0.000 1.050 34 K CA 1.413 57.718 56.287 0.029 0.000 0.945 34 K CB 0.083 32.628 32.500 0.075 0.000 0.732 34 K HN 0.264 nan 8.250 nan 0.000 0.451 35 G N -0.772 108.034 108.800 0.009 0.000 2.184 35 G HA2 -0.189 3.773 3.960 0.002 0.000 0.206 35 G HA3 -0.189 3.773 3.960 0.002 0.000 0.206 35 G C -0.234 174.639 174.900 -0.044 0.000 0.995 35 G CA 0.050 45.129 45.100 -0.034 0.000 0.651 35 G HN 0.164 nan 8.290 nan 0.000 0.511 36 L N 0.791 122.018 121.223 0.005 0.000 2.439 36 L HA 0.466 4.808 4.340 0.002 0.000 0.269 36 L C 0.846 177.709 176.870 -0.011 0.000 1.179 36 L CA -0.205 54.626 54.840 -0.014 0.000 0.828 36 L CB 1.035 43.105 42.059 0.018 0.000 1.106 36 L HN 0.155 nan 8.230 nan 0.000 0.467 37 K N 3.249 123.614 120.400 -0.057 0.000 2.185 37 K HA 0.475 4.797 4.320 0.002 0.000 0.269 37 K C -0.820 175.768 176.600 -0.020 0.000 0.987 37 K CA -0.600 55.655 56.287 -0.053 0.000 0.865 37 K CB 0.998 33.400 32.500 -0.163 0.000 1.090 37 K HN 0.466 nan 8.250 nan 0.000 0.450 38 I N 6.015 126.631 120.570 0.077 0.000 2.322 38 I HA 0.011 4.182 4.170 0.002 0.000 0.292 38 I C 1.162 177.391 176.117 0.186 0.000 1.060 38 I CA -0.409 60.944 61.300 0.089 0.000 1.309 38 I CB 1.159 39.234 38.000 0.126 0.000 1.415 38 I HN 0.528 nan 8.210 nan 0.000 0.492 39 V N 2.678 122.640 119.914 0.079 0.000 3.660 39 V HA 0.529 4.651 4.120 0.002 0.000 0.276 39 V C 0.697 176.852 176.094 0.101 0.000 1.317 39 V CA 0.226 62.622 62.300 0.161 0.000 1.097 39 V CB -0.078 31.750 31.823 0.009 0.000 0.863 39 V HN 0.746 nan 8.190 nan 0.000 0.438 40 G N 0.063 108.832 108.800 -0.051 0.000 2.755 40 G HA2 0.662 4.623 3.960 0.002 0.000 0.297 40 G HA3 0.662 4.623 3.960 0.002 0.000 0.297 40 G C -1.537 173.335 174.900 -0.047 0.000 1.441 40 G CA -0.418 44.592 45.100 -0.150 0.000 0.964 40 G HN 0.379 nan 8.290 nan 0.000 0.540 41 M N 1.563 121.328 119.600 0.275 0.000 2.484 41 M HA 0.595 5.076 4.480 0.002 0.000 0.292 41 M C -2.134 174.351 176.300 0.309 0.000 1.123 41 M CA -0.742 54.750 55.300 0.320 0.000 0.910 41 M CB 2.211 34.911 32.600 0.167 0.000 1.782 41 M HN 0.807 nan 8.290 nan 0.000 0.512 42 K N 3.437 123.972 120.400 0.224 0.000 2.610 42 K HA 0.464 4.785 4.320 0.002 0.000 0.278 42 K C -1.911 174.706 176.600 0.028 0.000 0.964 42 K CA -1.023 55.325 56.287 0.102 0.000 0.859 42 K CB 2.040 34.577 32.500 0.062 0.000 1.434 42 K HN 0.803 nan 8.250 nan 0.000 0.410 43 M N 4.439 124.046 119.600 0.011 0.000 2.144 43 M HA 0.483 4.965 4.480 0.002 0.000 0.356 43 M C -1.002 175.290 176.300 -0.012 0.000 1.217 43 M CA -0.568 54.721 55.300 -0.019 0.000 1.087 43 M CB 0.504 33.091 32.600 -0.023 0.000 1.609 43 M HN 0.743 nan 8.290 nan 0.000 0.467 44 I N 1.390 121.947 120.570 -0.021 0.000 3.174 44 I HA 0.623 4.795 4.170 0.002 0.000 0.313 44 I C -1.943 174.226 176.117 0.087 0.000 1.155 44 I CA -0.811 60.511 61.300 0.037 0.000 0.977 44 I CB 2.052 40.065 38.000 0.021 0.000 1.248 44 I HN 0.808 nan 8.210 nan 0.000 0.453 45 W N 5.296 126.582 121.300 -0.023 0.000 2.338 45 W HA 0.581 5.241 4.660 -0.001 0.000 0.315 45 W C -0.922 175.590 176.519 -0.012 0.000 1.005 45 W CA -1.671 55.662 57.345 -0.019 0.000 1.380 45 W CB 0.986 30.437 29.460 -0.015 0.000 1.235 45 W HN 0.422 nan 8.180 nan 0.000 0.409 46 I N 5.882 126.665 120.570 0.355 0.000 2.618 46 I HA -0.128 4.043 4.170 0.002 0.000 0.284 46 I C 0.771 177.003 176.117 0.192 0.000 1.146 46 I CA 0.572 62.007 61.300 0.225 0.000 1.425 46 I CB 0.411 38.514 38.000 0.173 0.000 1.383 46 I HN 0.375 nan 8.210 nan 0.000 0.562 47 D N 4.327 124.776 120.400 0.081 0.000 2.340 47 D HA 0.262 4.903 4.640 0.002 0.000 0.251 47 D C 1.031 177.352 176.300 0.036 0.000 1.080 47 D CA -0.921 53.092 54.000 0.020 0.000 0.971 47 D CB 0.700 41.486 40.800 -0.022 0.000 1.137 47 D HN 0.527 nan 8.370 nan 0.000 0.475 48 R N 0.062 120.575 120.500 0.022 0.000 2.105 48 R HA -0.197 4.144 4.340 0.002 0.000 0.239 48 R C 1.713 178.041 176.300 0.047 0.000 1.135 48 R CA 1.092 57.213 56.100 0.036 0.000 0.967 48 R CB -0.656 29.660 30.300 0.026 0.000 0.861 48 R HN 0.515 nan 8.270 nan 0.000 0.442 49 E N 1.322 121.539 120.200 0.028 0.000 2.051 49 E HA -0.191 4.160 4.350 0.002 0.000 0.192 49 E C 1.869 178.480 176.600 0.018 0.000 0.991 49 E CA 1.341 57.757 56.400 0.026 0.000 0.799 49 E CB -0.133 29.567 29.700 0.001 0.000 0.748 49 E HN 0.366 nan 8.360 nan 0.000 0.449 50 L N 0.819 122.034 121.223 -0.013 0.000 2.093 50 L HA -0.023 4.319 4.340 0.002 0.000 0.208 50 L C 2.333 179.201 176.870 -0.004 0.000 1.085 50 L CA 2.180 56.978 54.840 -0.070 0.000 0.755 50 L CB -0.904 41.085 42.059 -0.117 0.000 0.904 50 L HN 0.116 nan 8.230 nan 0.000 0.435 51 A N -0.620 122.241 122.820 0.069 0.000 1.877 51 A HA -0.214 4.108 4.320 0.002 0.000 0.216 51 A C 2.143 179.854 177.584 0.211 0.000 1.186 51 A CA 1.807 53.929 52.037 0.142 0.000 0.620 51 A CB -0.629 18.453 19.000 0.135 0.000 0.822 51 A HN 0.612 nan 8.150 nan 0.000 0.443 52 E N -0.715 119.601 120.200 0.193 0.000 2.204 52 E HA -0.193 4.158 4.350 0.002 0.000 0.194 52 E C 1.987 178.770 176.600 0.305 0.000 0.989 52 E CA 1.249 57.860 56.400 0.351 0.000 0.824 52 E CB -0.066 29.848 29.700 0.357 0.000 0.756 52 E HN 0.500 nan 8.360 nan 0.000 0.477 53 K N 0.724 121.216 120.400 0.153 0.000 2.062 53 K HA -0.175 4.146 4.320 0.002 0.000 0.205 53 K C 2.005 178.651 176.600 0.077 0.000 1.051 53 K CA 1.460 57.794 56.287 0.078 0.000 0.941 53 K CB -0.355 32.139 32.500 -0.010 0.000 0.719 53 K HN 0.104 nan 8.250 nan 0.000 0.440 54 H N -1.169 117.871 119.070 -0.050 0.000 2.352 54 H HA -0.112 4.446 4.556 0.003 0.000 0.299 54 H C 0.298 175.587 175.328 -0.065 0.000 1.097 54 H CA 1.953 57.927 56.048 -0.123 0.000 1.311 54 H CB -0.076 29.561 29.762 -0.209 0.000 1.377 54 H HN 0.237 nan 8.280 nan 0.000 0.504 55 Y N 1.234 121.610 120.300 0.127 0.000 2.746 55 Y HA 0.135 4.686 4.550 0.002 0.000 0.312 55 Y C 1.600 177.674 175.900 0.290 0.000 1.117 55 Y CA 0.029 58.259 58.100 0.217 0.000 1.324 55 Y CB -0.416 38.290 38.460 0.410 0.000 1.173 55 Y HN 0.576 nan 8.280 nan 0.000 0.529 56 E N 0.364 120.704 120.200 0.233 0.000 2.160 56 E HA -0.277 4.075 4.350 0.002 0.000 0.195 56 E C 1.367 177.945 176.600 -0.037 0.000 0.991 56 E CA 1.655 58.114 56.400 0.098 0.000 0.810 56 E CB -0.318 29.402 29.700 0.033 0.000 0.742 56 E HN 0.730 nan 8.360 nan 0.000 0.466 57 E N 0.367 120.509 120.200 -0.097 0.000 2.472 57 E HA -0.184 4.168 4.350 0.002 0.000 0.200 57 E C 0.925 177.323 176.600 -0.337 0.000 1.046 57 E CA 0.853 57.108 56.400 -0.242 0.000 0.871 57 E CB -0.165 29.349 29.700 -0.310 0.000 0.806 57 E HN 0.475 nan 8.360 nan 0.000 0.533 58 H N -0.134 118.979 119.070 0.072 0.000 2.672 58 H HA 0.225 4.782 4.556 0.002 0.000 0.277 58 H C 1.450 176.561 175.328 -0.360 0.000 1.074 58 H CA 0.125 56.175 56.048 0.002 0.000 1.173 58 H CB 0.445 30.370 29.762 0.272 0.000 1.558 58 H HN 0.128 nan 8.280 nan 0.000 0.539 59 R N 1.997 122.172 120.500 -0.542 0.000 2.119 59 R HA -0.154 4.187 4.340 0.002 0.000 0.246 59 R C 0.776 176.594 176.300 -0.803 0.000 1.146 59 R CA 1.656 57.061 56.100 -1.159 0.000 0.962 59 R CB 0.033 29.988 30.300 -0.576 0.000 0.863 59 R HN 0.273 nan 8.270 nan 0.000 0.442 60 E N 0.075 120.028 120.200 -0.412 0.000 2.405 60 E HA 0.105 4.457 4.350 0.002 0.000 0.214 60 E C -0.722 175.743 176.600 -0.226 0.000 1.101 60 E CA -0.072 56.169 56.400 -0.265 0.000 1.254 60 E CB 0.562 30.159 29.700 -0.171 0.000 1.240 60 E HN 0.225 nan 8.360 nan 0.000 0.439 61 K N 0.351 120.564 120.400 -0.312 0.000 2.259 61 K HA 0.245 4.566 4.320 0.002 0.000 0.252 61 K C -2.072 174.288 176.600 -0.400 0.000 0.936 61 K CA -2.193 53.847 56.287 -0.412 0.000 0.810 61 K CB 1.815 33.865 32.500 -0.750 0.000 1.143 61 K HN -0.228 nan 8.250 nan 0.000 0.427 62 P HA -0.200 nan 4.420 nan 0.000 0.217 62 P C 0.665 177.949 177.300 -0.027 0.000 1.151 62 P CA 1.316 64.361 63.100 -0.091 0.000 0.849 62 P CB 0.033 31.731 31.700 -0.004 0.000 0.787 63 F N -3.908 116.084 119.950 0.070 0.000 2.811 63 F HA 0.214 4.742 4.527 0.002 0.000 0.301 63 F C 1.779 177.620 175.800 0.068 0.000 1.151 63 F CA -0.593 57.430 58.000 0.038 0.000 1.412 63 F CB -1.564 37.423 39.000 -0.021 0.000 1.113 63 F HN -0.212 nan 8.300 nan 0.000 0.579 64 F N 2.399 122.214 119.950 -0.226 0.000 2.043 64 F HA -0.239 4.290 4.527 0.003 0.000 0.297 64 F C 2.648 178.484 175.800 0.060 0.000 1.118 64 F CA 2.428 60.387 58.000 -0.068 0.000 1.202 64 F CB -0.569 38.358 39.000 -0.121 0.000 0.965 64 F HN 0.092 nan 8.300 nan 0.000 0.482 65 K N 0.079 120.515 120.400 0.061 0.000 2.032 65 K HA -0.214 4.107 4.320 0.002 0.000 0.209 65 K C 2.199 178.787 176.600 -0.020 0.000 1.048 65 K CA 1.513 57.790 56.287 -0.017 0.000 0.927 65 K CB -0.552 31.989 32.500 0.068 0.000 0.712 65 K HN 0.334 nan 8.250 nan 0.000 0.441 66 A N 1.245 124.093 122.820 0.046 0.000 1.933 66 A HA -0.144 4.178 4.320 0.002 0.000 0.218 66 A C 2.030 179.662 177.584 0.080 0.000 1.175 66 A CA 1.301 53.375 52.037 0.061 0.000 0.628 66 A CB -0.547 18.494 19.000 0.069 0.000 0.814 66 A HN 0.416 nan 8.150 nan 0.000 0.444 67 L N -0.131 121.128 121.223 0.060 0.000 2.046 67 L HA -0.115 4.226 4.340 0.002 0.000 0.208 67 L C 2.060 178.949 176.870 0.032 0.000 1.077 67 L CA 1.648 56.519 54.840 0.051 0.000 0.747 67 L CB -0.398 41.622 42.059 -0.065 0.000 0.896 67 L HN 0.330 nan 8.230 nan 0.000 0.432 68 I N -0.285 120.217 120.570 -0.114 0.000 2.252 68 I HA -0.225 3.947 4.170 0.002 0.000 0.245 68 I C 2.142 178.282 176.117 0.038 0.000 1.102 68 I CA 1.135 62.391 61.300 -0.073 0.000 1.385 68 I CB -1.512 36.348 38.000 -0.233 0.000 1.064 68 I HN 0.266 nan 8.210 nan 0.000 0.414 69 D N 0.223 120.654 120.400 0.052 0.000 2.104 69 D HA -0.246 4.396 4.640 0.002 0.000 0.194 69 D C 2.084 178.485 176.300 0.169 0.000 0.994 69 D CA 1.266 55.325 54.000 0.099 0.000 0.830 69 D CB -0.478 40.375 40.800 0.088 0.000 0.959 69 D HN 0.346 nan 8.370 nan 0.000 0.452 70 Y N 1.062 121.386 120.300 0.040 0.000 2.114 70 Y HA -0.152 4.400 4.550 0.003 0.000 0.284 70 Y C 2.061 178.008 175.900 0.078 0.000 1.143 70 Y CA 0.879 59.008 58.100 0.049 0.000 1.135 70 Y CB -0.784 37.693 38.460 0.027 0.000 0.980 70 Y HN -0.067 nan 8.280 nan 0.000 0.499 71 I N 0.541 121.021 120.570 -0.150 0.000 2.756 71 I HA -0.165 4.006 4.170 0.002 0.000 0.262 71 I C 1.905 177.998 176.117 -0.040 0.000 1.225 71 I CA 2.068 63.240 61.300 -0.214 0.000 1.472 71 I CB -0.597 37.431 38.000 0.046 0.000 1.094 71 I HN 0.535 nan 8.210 nan 0.000 0.454 72 T N -4.025 110.576 114.554 0.078 0.000 3.092 72 T HA 0.110 4.462 4.350 0.002 0.000 0.258 72 T C 1.690 176.592 174.700 0.337 0.000 1.031 72 T CA -0.178 62.051 62.100 0.215 0.000 0.925 72 T CB -0.202 68.780 68.868 0.189 0.000 1.036 72 T HN 0.222 nan 8.240 nan 0.000 0.544 73 K N 1.819 122.332 120.400 0.189 0.000 2.057 73 K HA -0.044 4.278 4.320 0.002 0.000 0.207 73 K C 0.996 177.708 176.600 0.187 0.000 1.049 73 K CA 1.597 58.009 56.287 0.208 0.000 0.931 73 K CB -0.020 32.569 32.500 0.148 0.000 0.714 73 K HN 0.644 nan 8.250 nan 0.000 0.440 74 T N -3.223 111.232 114.554 -0.165 0.000 2.754 74 T HA 0.421 4.773 4.350 0.002 0.000 0.296 74 T C -2.964 171.033 174.700 -1.173 0.000 1.205 74 T CA -2.059 59.573 62.100 -0.780 0.000 1.009 74 T CB 1.889 70.481 68.868 -0.460 0.000 1.368 74 T HN -0.259 nan 8.240 nan 0.000 0.509 75 P HA 0.405 nan 4.420 nan 0.000 0.270 75 P C -0.483 176.571 177.300 -0.410 0.000 1.223 75 P CA -0.410 62.217 63.100 -0.788 0.000 0.785 75 P CB 0.513 31.895 31.700 -0.531 0.000 0.923 76 V N -1.121 118.641 119.914 -0.252 0.000 3.155 76 V HA 0.683 4.804 4.120 0.002 0.000 0.313 76 V C -0.823 175.193 176.094 -0.130 0.000 1.162 76 V CA -0.977 61.214 62.300 -0.182 0.000 1.048 76 V CB 2.115 33.828 31.823 -0.183 0.000 1.092 76 V HN 0.122 nan 8.190 nan 0.000 0.447 77 V N 2.112 121.967 119.914 -0.099 0.000 2.376 77 V HA 0.559 4.681 4.120 0.002 0.000 0.287 77 V C -0.064 175.995 176.094 -0.059 0.000 1.015 77 V CA -0.269 61.999 62.300 -0.053 0.000 0.834 77 V CB 1.422 33.238 31.823 -0.011 0.000 1.001 77 V HN 1.011 nan 8.190 nan 0.000 0.428 78 V N 4.373 124.249 119.914 -0.063 0.000 2.539 78 V HA 0.857 4.978 4.120 0.002 0.000 0.292 78 V C -0.317 175.905 176.094 0.213 0.000 1.045 78 V CA -0.536 61.728 62.300 -0.060 0.000 0.945 78 V CB 1.456 33.113 31.823 -0.276 0.000 0.993 78 V HN 0.974 nan 8.190 nan 0.000 0.464 79 M N 3.071 122.764 119.600 0.157 0.000 2.520 79 M HA 0.826 5.307 4.480 0.002 0.000 0.280 79 M C -2.010 174.208 176.300 -0.137 0.000 1.232 79 M CA -0.762 54.577 55.300 0.065 0.000 0.892 79 M CB 2.252 34.872 32.600 0.032 0.000 1.728 79 M HN 0.346 nan 8.290 nan 0.000 0.475 80 V N 3.150 122.872 119.914 -0.320 0.000 2.384 80 V HA 0.543 4.664 4.120 0.002 0.000 0.287 80 V C -0.448 175.511 176.094 -0.225 0.000 1.020 80 V CA -0.544 61.565 62.300 -0.318 0.000 0.850 80 V CB 1.605 33.141 31.823 -0.478 0.000 0.987 80 V HN 0.734 nan 8.190 nan 0.000 0.436 81 L N 4.445 125.536 121.223 -0.219 0.000 2.307 81 L HA 0.639 4.980 4.340 0.002 0.000 0.284 81 L C -0.012 176.761 176.870 -0.162 0.000 1.023 81 L CA -0.273 54.442 54.840 -0.209 0.000 0.810 81 L CB 1.791 43.647 42.059 -0.338 0.000 1.231 81 L HN 0.662 nan 8.230 nan 0.000 0.423 82 E N 1.839 121.959 120.200 -0.133 0.000 2.199 82 E HA 0.757 5.109 4.350 0.002 0.000 0.269 82 E C -0.651 175.876 176.600 -0.122 0.000 0.899 82 E CA -0.515 55.811 56.400 -0.124 0.000 0.772 82 E CB 2.227 31.853 29.700 -0.123 0.000 1.155 82 E HN 0.748 nan 8.360 nan 0.000 0.408 83 G N 2.512 111.240 108.800 -0.120 0.000 2.316 83 G HA2 0.060 4.021 3.960 0.002 0.000 0.296 83 G HA3 0.060 4.021 3.960 0.002 0.000 0.296 83 G C -1.382 173.436 174.900 -0.136 0.000 1.399 83 G CA -1.116 43.907 45.100 -0.129 0.000 0.833 83 G HN 0.579 nan 8.290 nan 0.000 0.565 84 R N 0.038 120.444 120.500 -0.158 0.000 2.486 84 R HA 0.152 4.493 4.340 0.002 0.000 0.303 84 R C -0.081 176.167 176.300 -0.086 0.000 0.958 84 R CA 0.238 56.214 56.100 -0.206 0.000 1.077 84 R CB -0.450 29.752 30.300 -0.164 0.000 0.921 84 R HN 0.858 nan 8.270 nan 0.000 0.406 85 Y N 1.324 121.595 120.300 -0.048 0.000 3.396 85 Y HA -0.352 4.199 4.550 0.002 0.000 0.214 85 Y C 1.429 177.305 175.900 -0.040 0.000 1.203 85 Y CA 0.725 58.803 58.100 -0.037 0.000 1.401 85 Y CB -2.219 36.224 38.460 -0.029 0.000 1.409 85 Y HN 0.825 nan 8.280 nan 0.000 0.594 86 A N -0.823 122.020 122.820 0.038 0.000 1.958 86 A HA -0.189 4.132 4.320 0.002 0.000 0.221 86 A C 2.166 179.753 177.584 0.004 0.000 1.178 86 A CA 2.306 54.341 52.037 -0.003 0.000 0.642 86 A CB -0.759 18.204 19.000 -0.062 0.000 0.816 86 A HN 0.405 nan 8.150 nan 0.000 0.453 87 V N 0.981 120.909 119.914 0.023 0.000 2.237 87 V HA -0.333 3.789 4.120 0.002 0.000 0.245 87 V C 2.627 178.735 176.094 0.023 0.000 1.046 87 V CA 2.493 64.802 62.300 0.016 0.000 1.007 87 V CB -1.083 30.759 31.823 0.031 0.000 0.638 87 V HN 0.934 nan 8.190 nan 0.000 0.445 88 E N 0.190 120.415 120.200 0.042 0.000 2.106 88 E HA -0.163 4.188 4.350 0.002 0.000 0.192 88 E C 2.090 178.704 176.600 0.022 0.000 0.984 88 E CA 1.635 58.047 56.400 0.020 0.000 0.806 88 E CB -0.515 29.181 29.700 -0.006 0.000 0.750 88 E HN 0.379 nan 8.360 nan 0.000 0.458 89 V N 1.472 121.412 119.914 0.042 0.000 2.295 89 V HA -0.237 3.885 4.120 0.002 0.000 0.246 89 V C 2.479 178.609 176.094 0.060 0.000 1.049 89 V CA 1.570 63.898 62.300 0.047 0.000 1.024 89 V CB -0.229 31.630 31.823 0.060 0.000 0.648 89 V HN 0.223 nan 8.190 nan 0.000 0.447 90 V N -0.285 119.658 119.914 0.049 0.000 2.407 90 V HA -0.228 3.893 4.120 0.002 0.000 0.248 90 V C 2.583 178.724 176.094 0.078 0.000 1.055 90 V CA 1.854 64.202 62.300 0.081 0.000 1.049 90 V CB -0.798 30.992 31.823 -0.055 0.000 0.662 90 V HN 0.461 nan 8.190 nan 0.000 0.455 91 R N 0.068 120.586 120.500 0.030 0.000 2.081 91 R HA -0.195 4.146 4.340 0.002 0.000 0.235 91 R C 2.447 178.762 176.300 0.026 0.000 1.131 91 R CA 1.714 57.825 56.100 0.018 0.000 0.960 91 R CB -0.321 29.982 30.300 0.005 0.000 0.856 91 R HN 0.473 nan 8.270 nan 0.000 0.436 92 K N 0.757 121.172 120.400 0.026 0.000 2.057 92 K HA -0.110 4.211 4.320 0.002 0.000 0.206 92 K C 2.062 178.674 176.600 0.019 0.000 1.050 92 K CA 1.326 57.622 56.287 0.015 0.000 0.935 92 K CB 0.040 32.546 32.500 0.009 0.000 0.715 92 K HN 0.086 nan 8.250 nan 0.000 0.439 93 M N 0.214 119.844 119.600 0.051 0.000 2.175 93 M HA -0.106 4.375 4.480 0.002 0.000 0.264 93 M C 2.318 178.635 176.300 0.028 0.000 1.063 93 M CA 1.460 56.788 55.300 0.046 0.000 1.119 93 M CB -0.199 32.479 32.600 0.131 0.000 1.377 93 M HN 0.281 nan 8.290 nan 0.000 0.415 94 A N 0.330 123.190 122.820 0.067 0.000 1.877 94 A HA 0.277 4.599 4.320 0.002 0.000 0.216 94 A C 1.397 178.987 177.584 0.010 0.000 1.186 94 A CA 1.511 53.581 52.037 0.055 0.000 0.620 94 A CB -0.993 18.047 19.000 0.068 0.000 0.822 94 A HN 0.588 nan 8.150 nan 0.000 0.443 95 G N -2.596 106.205 108.800 0.002 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 0.115 175.011 174.900 -0.006 0.000 1.320 95 G CA -0.371 44.720 45.100 -0.014 0.000 0.860 95 G HN 1.759 nan 8.290 nan 0.000 0.538 96 A N -0.287 122.526 122.820 -0.013 0.000 2.531 96 A HA 0.531 4.852 4.320 0.002 0.000 0.236 96 A C 1.886 179.464 177.584 -0.010 0.000 1.062 96 A CA 1.617 53.647 52.037 -0.012 0.000 0.760 96 A CB -0.164 18.826 19.000 -0.018 0.000 0.995 96 A HN 1.861 nan 8.150 nan 0.000 0.501 97 T N 0.979 115.526 114.554 -0.011 0.000 2.624 97 T HA -0.164 4.187 4.350 0.002 0.000 0.268 97 T C 0.840 175.521 174.700 -0.032 0.000 1.041 97 T CA 1.989 64.078 62.100 -0.018 0.000 1.159 97 T CB -0.277 68.567 68.868 -0.039 0.000 0.863 97 T HN 0.805 nan 8.240 nan 0.000 0.434 98 D N 1.943 122.317 120.400 -0.043 0.000 2.339 98 D HA 0.112 4.753 4.640 0.002 0.000 0.241 98 D C -1.423 174.858 176.300 -0.032 0.000 1.183 98 D CA -2.460 51.511 54.000 -0.049 0.000 0.859 98 D CB 1.586 42.353 40.800 -0.056 0.000 1.067 98 D HN 0.083 nan 8.370 nan 0.000 0.484 99 P HA -0.226 nan 4.420 nan 0.000 0.218 99 P C 1.089 178.376 177.300 -0.021 0.000 1.146 99 P CA 1.245 64.336 63.100 -0.015 0.000 0.813 99 P CB 0.106 31.807 31.700 0.001 0.000 0.778 100 K N -0.324 120.061 120.400 -0.025 0.000 2.283 100 K HA -0.111 4.210 4.320 0.002 0.000 0.202 100 K C 1.090 177.675 176.600 -0.024 0.000 1.048 100 K CA 1.420 57.693 56.287 -0.023 0.000 0.948 100 K CB -0.521 31.964 32.500 -0.025 0.000 0.742 100 K HN 0.027 nan 8.250 nan 0.000 0.458 101 D N 1.108 121.493 120.400 -0.025 0.000 2.354 101 D HA 0.101 4.743 4.640 0.002 0.000 0.209 101 D C 0.230 176.515 176.300 -0.026 0.000 1.015 101 D CA 0.286 54.271 54.000 -0.024 0.000 0.867 101 D CB 0.378 41.164 40.800 -0.023 0.000 0.933 101 D HN 0.366 nan 8.370 nan 0.000 0.520 102 A N 1.063 123.866 122.820 -0.028 0.000 2.477 102 A HA 0.499 4.821 4.320 0.002 0.000 0.246 102 A C 0.545 178.104 177.584 -0.043 0.000 1.078 102 A CA -0.243 51.774 52.037 -0.034 0.000 0.770 102 A CB 0.342 19.320 19.000 -0.036 0.000 1.011 102 A HN 0.147 nan 8.150 nan 0.000 0.494 103 A N 4.225 127.018 122.820 -0.045 0.000 2.462 103 A HA 0.549 4.870 4.320 0.002 0.000 0.243 103 A C -2.331 175.211 177.584 -0.069 0.000 1.076 103 A CA -1.185 50.822 52.037 -0.049 0.000 0.773 103 A CB -0.499 18.476 19.000 -0.043 0.000 1.010 103 A HN 0.632 nan 8.150 nan 0.000 0.493 104 P HA 0.298 nan 4.420 nan 0.000 0.265 104 P C 1.086 178.328 177.300 -0.096 0.000 1.193 104 P CA 1.780 64.830 63.100 -0.084 0.000 0.765 104 P CB 0.843 32.505 31.700 -0.062 0.000 0.823 105 G N 1.335 110.053 108.800 -0.136 0.000 2.313 105 G HA2 -0.198 3.763 3.960 0.002 0.000 0.215 105 G HA3 -0.198 3.763 3.960 0.002 0.000 0.215 105 G C 0.394 175.195 174.900 -0.166 0.000 1.023 105 G CA 0.203 45.222 45.100 -0.135 0.000 0.626 105 G HN 0.781 nan 8.290 nan 0.000 0.503 106 T N -0.420 114.041 114.554 -0.156 0.000 2.849 106 T HA 0.696 5.047 4.350 0.002 0.000 0.284 106 T C 1.743 176.293 174.700 -0.250 0.000 1.004 106 T CA -0.019 61.990 62.100 -0.152 0.000 1.021 106 T CB 1.557 70.370 68.868 -0.093 0.000 1.013 106 T HN 0.249 nan 8.240 nan 0.000 0.527 107 I N 0.442 120.884 120.570 -0.214 0.000 2.179 107 I HA -0.135 4.037 4.170 0.002 0.000 0.242 107 I C 3.086 179.087 176.117 -0.192 0.000 1.088 107 I CA 1.317 62.458 61.300 -0.265 0.000 1.357 107 I CB -0.309 37.648 38.000 -0.071 0.000 1.051 107 I HN 0.662 nan 8.210 nan 0.000 0.409 108 R N 0.497 120.955 120.500 -0.070 0.000 2.115 108 R HA -0.062 4.280 4.340 0.002 0.000 0.230 108 R C 2.397 178.661 176.300 -0.061 0.000 1.111 108 R CA 1.219 57.309 56.100 -0.016 0.000 0.976 108 R CB -0.579 29.725 30.300 0.007 0.000 0.870 108 R HN 0.441 nan 8.270 nan 0.000 0.445 109 G N 0.924 109.657 108.800 -0.111 0.000 2.408 109 G HA2 -0.226 3.735 3.960 0.002 0.000 0.217 109 G HA3 -0.226 3.735 3.960 0.002 0.000 0.217 109 G C 0.846 175.658 174.900 -0.146 0.000 1.150 109 G CA 0.863 45.897 45.100 -0.110 0.000 0.776 109 G HN 0.208 nan 8.290 nan 0.000 0.542 110 D N -0.321 119.901 120.400 -0.297 0.000 2.240 110 D HA 0.081 4.723 4.640 0.002 0.000 0.206 110 D C 1.868 178.072 176.300 -0.159 0.000 0.963 110 D CA 0.455 54.239 54.000 -0.360 0.000 0.863 110 D CB -0.069 40.305 40.800 -0.710 0.000 0.973 110 D HN 0.509 nan 8.370 nan 0.000 0.501 111 F N 0.248 120.185 119.950 -0.022 0.000 2.694 111 F HA 0.305 4.834 4.527 0.003 0.000 0.292 111 F C 1.561 177.355 175.800 -0.010 0.000 1.121 111 F CA -0.546 57.444 58.000 -0.017 0.000 1.352 111 F CB 0.863 39.853 39.000 -0.017 0.000 1.107 111 F HN -0.179 nan 8.300 nan 0.000 0.597 112 G N 0.258 109.146 108.800 0.147 0.000 2.417 112 G HA2 0.524 4.485 3.960 0.002 0.000 0.334 112 G HA3 0.524 4.485 3.960 0.002 0.000 0.334 112 G C -0.536 174.386 174.900 0.037 0.000 1.150 112 G CA -0.035 45.116 45.100 0.086 0.000 0.923 112 G HN 0.096 nan 8.290 nan 0.000 0.485 113 L N -0.838 120.395 121.223 0.017 0.000 1.362 113 L HA 0.330 4.671 4.340 0.002 0.000 0.100 113 L C 0.009 176.866 176.870 -0.021 0.000 1.446 113 L CA 0.170 55.008 54.840 -0.003 0.000 1.142 113 L CB -0.380 41.681 42.059 0.004 0.000 2.348 113 L HN 0.417 nan 8.230 nan 0.000 0.458 114 E N 1.855 122.044 120.200 -0.019 0.000 2.398 114 E HA 0.463 4.814 4.350 0.002 0.000 0.263 114 E C -0.291 176.270 176.600 -0.065 0.000 1.046 114 E CA 0.503 56.882 56.400 -0.035 0.000 0.908 114 E CB 1.289 30.974 29.700 -0.026 0.000 0.963 114 E HN 0.302 nan 8.360 nan 0.000 0.431 115 V N -1.391 118.475 119.914 -0.079 0.000 3.102 115 V HA 0.722 4.843 4.120 0.002 0.000 0.312 115 V C 0.280 176.306 176.094 -0.113 0.000 1.135 115 V CA -0.572 61.652 62.300 -0.126 0.000 1.022 115 V CB 1.791 33.540 31.823 -0.124 0.000 1.056 115 V HN 0.766 nan 8.190 nan 0.000 0.436 116 S N -0.102 115.507 115.700 -0.152 0.000 3.617 116 S HA 0.408 4.880 4.470 0.002 0.000 0.220 116 S C 0.606 175.153 174.600 -0.088 0.000 1.040 116 S CA 0.216 58.354 58.200 -0.103 0.000 1.454 116 S CB 0.418 63.554 63.200 -0.107 0.000 1.045 116 S HN 0.744 nan 8.310 nan 0.000 0.658 117 D N 1.632 121.996 120.400 -0.061 0.000 2.317 117 D HA 0.320 4.961 4.640 0.002 0.000 0.211 117 D C 0.645 176.914 176.300 -0.052 0.000 0.966 117 D CA 0.792 54.772 54.000 -0.033 0.000 0.876 117 D CB -0.066 40.734 40.800 0.001 0.000 0.927 117 D HN 0.578 nan 8.370 nan 0.000 0.519 118 A N 0.570 123.318 122.820 -0.121 0.000 2.320 118 A HA 0.470 4.792 4.320 0.002 0.000 0.334 118 A C 0.001 177.410 177.584 -0.292 0.000 1.147 118 A CA -0.524 51.405 52.037 -0.180 0.000 0.820 118 A CB 1.103 19.986 19.000 -0.195 0.000 1.218 118 A HN -0.050 nan 8.150 nan 0.000 0.482 119 I N 2.019 122.427 120.570 -0.271 0.000 2.270 119 I HA 0.063 4.234 4.170 0.002 0.000 0.300 119 I C -0.043 175.897 176.117 -0.295 0.000 1.186 119 I CA -0.322 60.831 61.300 -0.244 0.000 1.431 119 I CB -1.206 36.669 38.000 -0.207 0.000 1.485 119 I HN 0.421 nan 8.210 nan 0.000 0.650 120 C N 5.774 124.802 119.300 -0.453 0.000 2.592 120 C HA 0.004 4.466 4.460 0.002 0.000 0.408 120 C C 1.446 176.390 174.990 -0.078 0.000 1.436 120 C CA -0.259 58.465 59.018 -0.491 0.000 1.595 120 C CB -1.383 26.107 27.740 -0.417 0.000 2.487 120 C HN 0.812 nan 8.230 nan 0.000 0.610 121 N N 1.330 120.105 118.700 0.125 0.000 2.536 121 N HA 0.268 5.009 4.740 0.002 0.000 0.286 121 N C 0.369 175.982 175.510 0.172 0.000 1.577 121 N CA -0.140 52.981 53.050 0.120 0.000 0.883 121 N CB -0.211 38.326 38.487 0.083 0.000 1.390 121 N HN 0.454 nan 8.380 nan 0.000 0.491 122 V N -0.780 119.257 119.914 0.205 0.000 0.524 122 V HA -0.382 3.740 4.120 0.002 0.000 0.092 122 V C 0.821 177.019 176.094 0.173 0.000 2.204 122 V CA 2.325 64.735 62.300 0.184 0.000 3.556 122 V CB -1.960 29.978 31.823 0.191 0.000 0.846 122 V HN 0.751 nan 8.190 nan 0.000 0.884 123 I N -2.362 118.316 120.570 0.180 0.000 3.279 123 I HA 0.864 5.035 4.170 0.002 0.000 0.315 123 I C -0.612 175.630 176.117 0.209 0.000 1.187 123 I CA -0.970 60.437 61.300 0.179 0.000 0.953 123 I CB 2.271 40.387 38.000 0.194 0.000 1.279 123 I HN 0.336 nan 8.210 nan 0.000 0.465 124 H N 1.835 120.979 119.070 0.123 0.000 2.524 124 H HA 0.881 5.439 4.556 0.003 0.000 0.353 124 H C -1.449 173.949 175.328 0.118 0.000 1.136 124 H CA -0.318 55.824 56.048 0.156 0.000 1.193 124 H CB 1.978 31.845 29.762 0.175 0.000 1.558 124 H HN 1.006 nan 8.280 nan 0.000 0.515 125 A N 3.351 125.773 122.820 -0.663 0.000 2.398 125 A HA 0.472 4.794 4.320 0.002 0.000 0.301 125 A C -0.635 176.647 177.584 -0.502 0.000 1.041 125 A CA -0.772 51.031 52.037 -0.390 0.000 0.711 125 A CB 1.181 20.101 19.000 -0.133 0.000 1.240 125 A HN 0.757 nan 8.150 nan 0.000 0.420 126 S N 1.113 116.703 115.700 -0.183 0.000 2.558 126 S HA 0.083 4.554 4.470 0.002 0.000 0.293 126 S C 0.912 175.508 174.600 -0.006 0.000 1.292 126 S CA 0.831 59.044 58.200 0.021 0.000 1.063 126 S CB 0.544 63.804 63.200 0.100 0.000 0.831 126 S HN 0.844 nan 8.310 nan 0.000 0.499 127 D N 0.601 121.029 120.400 0.047 0.000 2.323 127 D HA 0.045 4.687 4.640 0.002 0.000 0.209 127 D C 0.637 176.963 176.300 0.043 0.000 0.973 127 D CA 0.350 54.377 54.000 0.044 0.000 0.874 127 D CB 0.084 40.931 40.800 0.078 0.000 0.930 127 D HN 0.433 nan 8.370 nan 0.000 0.521 128 S N -2.141 113.590 115.700 0.051 0.000 2.615 128 S HA 0.366 4.837 4.470 0.002 0.000 0.269 128 S C 0.269 174.897 174.600 0.046 0.000 1.161 128 S CA -1.057 57.170 58.200 0.044 0.000 0.817 128 S CB 1.718 64.944 63.200 0.043 0.000 1.131 128 S HN -0.109 nan 8.310 nan 0.000 0.467 129 K N 0.653 121.077 120.400 0.041 0.000 2.097 129 K HA -0.099 4.222 4.320 0.002 0.000 0.206 129 K C 1.919 178.542 176.600 0.038 0.000 1.049 129 K CA 1.622 57.932 56.287 0.037 0.000 0.933 129 K CB -0.214 32.307 32.500 0.035 0.000 0.717 129 K HN 0.765 nan 8.250 nan 0.000 0.442 130 E N 0.641 120.864 120.200 0.038 0.000 2.072 130 E HA -0.139 4.213 4.350 0.002 0.000 0.191 130 E C 1.802 178.431 176.600 0.048 0.000 0.985 130 E CA 1.209 57.631 56.400 0.036 0.000 0.801 130 E CB 0.171 29.889 29.700 0.029 0.000 0.750 130 E HN 0.099 nan 8.360 nan 0.000 0.452 131 S N 0.255 115.991 115.700 0.060 0.000 2.383 131 S HA -0.096 4.375 4.470 0.002 0.000 0.227 131 S C 1.966 176.634 174.600 0.114 0.000 1.026 131 S CA 0.796 59.047 58.200 0.085 0.000 0.981 131 S CB -0.139 63.121 63.200 0.101 0.000 0.818 131 S HN 0.461 nan 8.310 nan 0.000 0.472 132 A N 1.542 124.420 122.820 0.097 0.000 1.877 132 A HA -0.186 4.135 4.320 0.002 0.000 0.216 132 A C 2.029 179.668 177.584 0.091 0.000 1.186 132 A CA 1.801 53.897 52.037 0.098 0.000 0.620 132 A CB -0.672 18.360 19.000 0.054 0.000 0.822 132 A HN 0.585 nan 8.150 nan 0.000 0.443 133 E N -0.536 119.702 120.200 0.064 0.000 2.058 133 E HA -0.251 4.100 4.350 0.002 0.000 0.194 133 E C 2.322 178.963 176.600 0.070 0.000 0.997 133 E CA 1.359 57.791 56.400 0.053 0.000 0.801 133 E CB -0.150 29.571 29.700 0.035 0.000 0.746 133 E HN 0.588 nan 8.360 nan 0.000 0.450 134 R N 0.390 120.935 120.500 0.074 0.000 2.073 134 R HA -0.160 4.181 4.340 0.002 0.000 0.234 134 R C 2.110 178.478 176.300 0.114 0.000 1.134 134 R CA 1.880 58.023 56.100 0.072 0.000 0.952 134 R CB -0.038 30.296 30.300 0.057 0.000 0.850 134 R HN 0.211 nan 8.270 nan 0.000 0.433 135 E N 0.223 120.533 120.200 0.183 0.000 2.072 135 E HA -0.175 4.176 4.350 0.002 0.000 0.191 135 E C 2.053 178.874 176.600 0.369 0.000 0.985 135 E CA 1.398 57.991 56.400 0.321 0.000 0.801 135 E CB -0.090 29.858 29.700 0.414 0.000 0.750 135 E HN 0.406 nan 8.360 nan 0.000 0.452 136 I N 0.977 121.706 120.570 0.265 0.000 2.226 136 I HA -0.270 3.901 4.170 0.002 0.000 0.245 136 I C 2.265 178.550 176.117 0.280 0.000 1.100 136 I CA 0.869 62.338 61.300 0.283 0.000 1.374 136 I CB -0.179 37.894 38.000 0.122 0.000 1.057 136 I HN 0.013 nan 8.210 nan 0.000 0.413 137 S N 0.788 116.581 115.700 0.156 0.000 2.402 137 S HA -0.077 4.395 4.470 0.002 0.000 0.229 137 S C 1.979 176.596 174.600 0.028 0.000 1.021 137 S CA 1.063 59.316 58.200 0.088 0.000 0.974 137 S CB -0.257 62.970 63.200 0.044 0.000 0.800 137 S HN 0.357 nan 8.310 nan 0.000 0.484 138 L N -0.564 120.644 121.223 -0.026 0.000 2.093 138 L HA -0.036 4.305 4.340 0.002 0.000 0.208 138 L C 1.706 178.299 176.870 -0.463 0.000 1.085 138 L CA 1.347 56.015 54.840 -0.286 0.000 0.755 138 L CB -0.326 41.453 42.059 -0.465 0.000 0.904 138 L HN 0.317 nan 8.230 nan 0.000 0.435 139 F N -2.250 117.678 119.950 -0.037 0.000 2.678 139 F HA 0.186 4.713 4.527 0.000 0.000 0.291 139 F C 0.472 176.014 175.800 -0.430 0.000 1.123 139 F CA -0.262 57.600 58.000 -0.229 0.000 1.395 139 F CB 0.343 39.184 39.000 -0.265 0.000 1.121 139 F HN -0.218 nan 8.300 nan 0.000 0.592 140 F N 0.390 120.409 119.950 0.115 0.000 2.551 140 F HA 0.464 4.994 4.527 0.005 0.000 0.316 140 F C -0.035 175.762 175.800 -0.005 0.000 1.089 140 F CA -1.408 56.618 58.000 0.043 0.000 0.915 140 F CB 1.437 40.451 39.000 0.023 0.000 1.186 140 F HN -0.443 nan 8.300 nan 0.000 0.456 141 K N 2.906 123.400 120.400 0.157 0.000 2.098 141 K HA 0.325 4.646 4.320 0.002 0.000 0.258 141 K C -1.944 174.683 176.600 0.045 0.000 0.973 141 K CA -1.592 54.736 56.287 0.068 0.000 0.898 141 K CB 1.289 33.807 32.500 0.030 0.000 1.057 141 K HN 0.196 nan 8.250 nan 0.000 0.447 142 P HA -0.188 nan 4.420 nan 0.000 0.217 142 P C 0.122 177.361 177.300 -0.102 0.000 1.148 142 P CA 1.289 64.363 63.100 -0.043 0.000 0.828 142 P CB 0.291 31.976 31.700 -0.026 0.000 0.783 143 E N -0.542 119.619 120.200 -0.066 0.000 2.409 143 E HA -0.142 4.209 4.350 0.002 0.000 0.198 143 E C 1.291 177.777 176.600 -0.189 0.000 1.024 143 E CA 0.862 57.217 56.400 -0.076 0.000 0.861 143 E CB -0.642 29.058 29.700 0.001 0.000 0.788 143 E HN 0.473 nan 8.360 nan 0.000 0.521 144 E N -0.341 119.740 120.200 -0.198 0.000 2.481 144 E HA 0.153 4.504 4.350 0.002 0.000 0.198 144 E C -0.233 175.980 176.600 -0.645 0.000 1.027 144 E CA -0.075 56.184 56.400 -0.235 0.000 0.900 144 E CB 0.451 30.255 29.700 0.173 0.000 0.993 144 E HN 0.161 nan 8.360 nan 0.000 0.482 145 L N 1.061 121.836 121.223 -0.747 0.000 2.322 145 L HA 0.484 4.825 4.340 0.002 0.000 0.281 145 L C -0.649 175.759 176.870 -0.769 0.000 1.014 145 L CA -0.785 53.668 54.840 -0.645 0.000 0.815 145 L CB 0.869 42.738 42.059 -0.316 0.000 1.247 145 L HN -0.090 nan 8.230 nan 0.000 0.421 146 F N 0.300 120.290 119.950 0.067 0.000 2.561 146 F HA 0.464 4.991 4.527 0.000 0.000 0.321 146 F C 0.098 175.997 175.800 0.165 0.000 1.065 146 F CA -0.791 57.288 58.000 0.132 0.000 0.934 146 F CB 1.834 40.935 39.000 0.169 0.000 1.215 146 F HN 0.390 nan 8.300 nan 0.000 0.471 147 E N 2.289 122.701 120.200 0.353 0.000 2.129 147 E HA 0.442 4.793 4.350 0.002 0.000 0.268 147 E C -1.840 174.923 176.600 0.273 0.000 0.900 147 E CA -0.525 55.988 56.400 0.188 0.000 0.755 147 E CB 1.098 30.859 29.700 0.102 0.000 1.117 147 E HN 0.606 nan 8.360 nan 0.000 0.410 148 Y N 1.630 121.979 120.300 0.081 0.000 2.656 148 Y HA 0.628 5.180 4.550 0.003 0.000 0.334 148 Y C -3.014 172.921 175.900 0.059 0.000 1.179 148 Y CA -2.493 55.644 58.100 0.062 0.000 1.050 148 Y CB 0.865 39.353 38.460 0.046 0.000 1.308 148 Y HN 0.219 nan 8.280 nan 0.000 0.456 149 P HA 0.381 nan 4.420 nan 0.000 0.292 149 P C -0.885 176.491 177.300 0.126 0.000 1.287 149 P CA -0.375 62.764 63.100 0.065 0.000 0.800 149 P CB 1.803 33.585 31.700 0.137 0.000 0.945 150 R N 1.750 122.266 120.500 0.027 0.000 2.528 150 R HA 0.405 4.746 4.340 0.002 0.000 0.271 150 R C 1.627 178.013 176.300 0.144 0.000 1.056 150 R CA -0.230 55.929 56.100 0.098 0.000 1.117 150 R CB 0.949 31.262 30.300 0.022 0.000 1.085 150 R HN 0.555 nan 8.270 nan 0.000 0.530 151 A N 1.833 124.746 122.820 0.156 0.000 1.896 151 A HA -0.265 4.057 4.320 0.002 0.000 0.220 151 A C 1.660 179.373 177.584 0.214 0.000 1.206 151 A CA 2.591 54.747 52.037 0.198 0.000 0.647 151 A CB -0.632 18.462 19.000 0.156 0.000 0.828 151 A HN 0.734 nan 8.150 nan 0.000 0.455 152 A N -1.145 121.709 122.820 0.055 0.000 2.278 152 A HA 0.192 4.514 4.320 0.002 0.000 0.212 152 A C 1.265 178.752 177.584 -0.163 0.000 1.213 152 A CA 0.979 52.903 52.037 -0.189 0.000 0.840 152 A CB -0.446 18.471 19.000 -0.138 0.000 0.866 152 A HN 0.442 nan 8.150 nan 0.000 0.489 153 D N 0.533 120.964 120.400 0.052 0.000 2.133 153 D HA -0.226 4.416 4.640 0.002 0.000 0.195 153 D C 1.860 178.245 176.300 0.142 0.000 0.997 153 D CA 1.678 55.763 54.000 0.142 0.000 0.840 153 D CB -0.387 40.483 40.800 0.118 0.000 0.947 153 D HN 0.904 nan 8.370 nan 0.000 0.452 154 W N 0.363 121.752 121.300 0.148 0.000 2.374 154 W HA -0.148 4.513 4.660 0.002 0.000 0.288 154 W C 1.869 178.421 176.519 0.055 0.000 1.218 154 W CA -0.006 57.392 57.345 0.089 0.000 1.245 154 W CB -1.470 28.025 29.460 0.059 0.000 1.126 154 W HN -0.057 nan 8.180 nan 0.000 0.545 155 F N 1.689 121.028 119.950 -1.018 0.000 2.216 155 F HA -0.198 4.331 4.527 0.002 0.000 0.300 155 F C 1.697 177.096 175.800 -0.669 0.000 1.085 155 F CA 1.663 58.991 58.000 -1.120 0.000 1.326 155 F CB -0.585 37.461 39.000 -1.591 0.000 1.027 155 F HN -0.233 nan 8.300 nan 0.000 0.497 156 Y N 0.127 120.396 120.300 -0.051 0.000 2.466 156 Y HA 0.196 4.747 4.550 0.002 0.000 0.272 156 Y C 0.711 176.583 175.900 -0.048 0.000 1.169 156 Y CA -0.412 57.672 58.100 -0.025 0.000 1.285 156 Y CB -0.654 37.819 38.460 0.022 0.000 1.078 156 Y HN -0.274 nan 8.280 nan 0.000 0.523 157 K N 2.277 122.715 120.400 0.064 0.000 2.491 157 K HA -0.027 4.295 4.320 0.002 0.000 0.279 157 K C 0.031 176.641 176.600 0.016 0.000 1.026 157 K CA 0.534 56.854 56.287 0.056 0.000 1.070 157 K CB 0.410 32.952 32.500 0.069 0.000 0.887 157 K HN 0.237 nan 8.250 nan 0.000 0.481 158 K N 1.175 121.589 120.400 0.023 0.000 2.090 158 K HA 0.360 4.681 4.320 0.002 0.000 0.249 158 K C 0.568 177.170 176.600 0.003 0.000 0.995 158 K CA -0.260 56.033 56.287 0.009 0.000 0.914 158 K CB 1.118 33.626 32.500 0.014 0.000 1.057 158 K HN 0.782 nan 8.250 nan 0.000 0.462 159 G N 0.723 109.522 108.800 -0.002 0.000 2.682 159 G HA2 -0.283 3.679 3.960 0.002 0.000 0.256 159 G HA3 -0.283 3.679 3.960 0.002 0.000 0.256 159 G C -0.215 174.682 174.900 -0.004 0.000 1.333 159 G CA -0.328 44.770 45.100 -0.003 0.000 0.904 159 G HN 0.517 nan 8.290 nan 0.000 0.569 160 I N 0.000 120.569 120.570 -0.002 0.000 2.984 160 I HA 0.000 4.171 4.170 0.002 0.000 0.288 160 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 160 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494