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 2dxd_1_A 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 -0.166 0.000 1.055 5 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 5 S CB 0.000 63.148 63.200 -0.086 0.000 0.593 6 E N 1.188 121.232 120.200 -0.259 0.000 2.358 6 E HA 0.035 4.376 4.350 -0.016 0.000 0.195 6 E C 0.135 176.438 176.600 -0.495 0.000 1.010 6 E CA 0.519 56.586 56.400 -0.556 0.000 0.856 6 E CB 0.014 29.281 29.700 -0.723 0.000 0.795 6 E HN 0.582 nan 8.360 nan 0.000 0.504 7 T N 2.502 116.886 114.554 -0.282 0.000 2.870 7 T HA 0.094 4.434 4.350 -0.016 0.000 0.300 7 T C 0.067 174.673 174.700 -0.157 0.000 0.989 7 T CA 0.155 62.131 62.100 -0.207 0.000 1.139 7 T CB 0.506 69.284 68.868 -0.148 0.000 0.920 7 T HN 0.206 nan 8.240 nan 0.000 0.537 8 E N 2.200 122.322 120.200 -0.130 0.000 2.458 8 E HA 0.642 4.983 4.350 -0.016 0.000 0.278 8 E C -1.119 175.433 176.600 -0.079 0.000 1.004 8 E CA -1.384 54.964 56.400 -0.087 0.000 0.823 8 E CB 1.865 31.529 29.700 -0.059 0.000 1.396 8 E HN 0.346 nan 8.360 nan 0.000 0.463 9 R N 0.027 120.488 120.500 -0.064 0.000 2.637 9 R HA 0.605 4.936 4.340 -0.016 0.000 0.291 9 R C -0.981 175.287 176.300 -0.053 0.000 0.963 9 R CA -0.709 55.347 56.100 -0.074 0.000 0.901 9 R CB 2.348 32.599 30.300 -0.082 0.000 1.160 9 R HN 0.578 nan 8.270 nan 0.000 0.457 10 T N 1.625 116.137 114.554 -0.069 0.000 2.906 10 T HA 0.499 4.839 4.350 -0.016 0.000 0.295 10 T C -1.641 173.032 174.700 -0.045 0.000 1.075 10 T CA -0.693 61.383 62.100 -0.041 0.000 1.005 10 T CB 1.373 70.208 68.868 -0.054 0.000 1.136 10 T HN 0.327 nan 8.240 nan 0.000 0.498 11 L N 4.075 125.317 121.223 0.032 0.000 2.295 11 L HA 0.840 5.170 4.340 -0.016 0.000 0.285 11 L C -1.206 175.712 176.870 0.080 0.000 1.035 11 L CA -0.291 54.596 54.840 0.080 0.000 0.806 11 L CB 1.372 43.561 42.059 0.216 0.000 1.214 11 L HN 0.462 nan 8.230 nan 0.000 0.426 12 V N 6.274 126.200 119.914 0.020 0.000 2.604 12 V HA 0.510 4.621 4.120 -0.016 0.000 0.305 12 V C -0.255 175.862 176.094 0.037 0.000 1.043 12 V CA -0.474 61.841 62.300 0.025 0.000 0.888 12 V CB 1.958 33.715 31.823 -0.110 0.000 0.995 12 V HN 0.604 nan 8.190 nan 0.000 0.429 13 I N 5.196 125.815 120.570 0.082 0.000 2.389 13 I HA 0.463 4.623 4.170 -0.016 0.000 0.288 13 I C -0.463 175.666 176.117 0.021 0.000 0.999 13 I CA -0.455 60.815 61.300 -0.050 0.000 1.129 13 I CB 1.911 39.804 38.000 -0.178 0.000 1.288 13 I HN 0.421 nan 8.210 nan 0.000 0.444 14 I N 7.010 127.576 120.570 -0.006 0.000 2.308 14 I HA 0.159 4.319 4.170 -0.016 0.000 0.293 14 I C 0.524 176.616 176.117 -0.041 0.000 1.078 14 I CA -0.391 60.924 61.300 0.024 0.000 1.292 14 I CB 0.127 38.144 38.000 0.029 0.000 1.423 14 I HN 0.514 nan 8.210 nan 0.000 0.493 15 K N 7.247 127.634 120.400 -0.021 0.000 2.230 15 K HA 0.094 4.405 4.320 -0.016 0.000 0.253 15 K C -1.508 175.035 176.600 -0.094 0.000 1.008 15 K CA -1.143 55.082 56.287 -0.104 0.000 0.910 15 K CB 0.178 32.621 32.500 -0.096 0.000 0.994 15 K HN 0.210 nan 8.250 nan 0.000 0.495 16 P HA -0.257 nan 4.420 nan 0.000 0.217 16 P C 0.579 177.884 177.300 0.009 0.000 1.151 16 P CA 1.581 64.625 63.100 -0.094 0.000 0.849 16 P CB 0.048 31.696 31.700 -0.087 0.000 0.787 17 D N -0.378 120.103 120.400 0.136 0.000 2.144 17 D HA -0.151 4.480 4.640 -0.016 0.000 0.199 17 D C 1.792 178.114 176.300 0.037 0.000 0.984 17 D CA 1.686 55.755 54.000 0.115 0.000 0.834 17 D CB -1.101 39.805 40.800 0.177 0.000 0.955 17 D HN 0.141 nan 8.370 nan 0.000 0.465 18 A N 0.909 123.747 122.820 0.031 0.000 1.929 18 A HA 0.005 4.316 4.320 -0.016 0.000 0.216 18 A C 2.633 180.183 177.584 -0.056 0.000 1.176 18 A CA 1.191 53.218 52.037 -0.016 0.000 0.628 18 A CB -0.691 18.316 19.000 0.012 0.000 0.816 18 A HN 0.176 nan 8.150 nan 0.000 0.444 19 V N -0.381 119.496 119.914 -0.062 0.000 2.307 19 V HA -0.212 3.898 4.120 -0.016 0.000 0.245 19 V C 2.565 178.607 176.094 -0.087 0.000 1.045 19 V CA 1.970 64.216 62.300 -0.089 0.000 1.024 19 V CB -0.731 31.014 31.823 -0.130 0.000 0.651 19 V HN 0.354 nan 8.190 nan 0.000 0.449 20 V N -0.023 119.846 119.914 -0.076 0.000 2.407 20 V HA -0.236 3.874 4.120 -0.016 0.000 0.248 20 V C 2.379 178.439 176.094 -0.056 0.000 1.055 20 V CA 1.942 64.204 62.300 -0.064 0.000 1.049 20 V CB -0.787 31.012 31.823 -0.041 0.000 0.662 20 V HN 0.486 nan 8.190 nan 0.000 0.455 21 R N -0.003 120.462 120.500 -0.059 0.000 2.313 21 R HA 0.208 4.538 4.340 -0.016 0.000 0.199 21 R C 1.459 177.702 176.300 -0.096 0.000 0.958 21 R CA 0.617 56.675 56.100 -0.071 0.000 1.047 21 R CB -0.063 30.192 30.300 -0.075 0.000 0.955 21 R HN 0.571 nan 8.270 nan 0.000 0.481 22 G N 1.297 110.041 108.800 -0.094 0.000 2.225 22 G HA2 -0.241 3.710 3.960 -0.016 0.000 0.264 22 G HA3 -0.241 3.710 3.960 -0.016 0.000 0.264 22 G C 0.284 175.103 174.900 -0.135 0.000 1.060 22 G CA -0.135 44.906 45.100 -0.098 0.000 0.833 22 G HN 0.317 nan 8.290 nan 0.000 0.498 23 L N -0.600 120.526 121.223 -0.162 0.000 2.769 23 L HA 0.369 4.699 4.340 -0.016 0.000 0.240 23 L C 2.559 179.341 176.870 -0.147 0.000 1.163 23 L CA -0.428 54.268 54.840 -0.241 0.000 0.962 23 L CB -0.099 41.730 42.059 -0.383 0.000 1.258 23 L HN 0.353 nan 8.230 nan 0.000 0.513 24 I N 0.681 121.200 120.570 -0.084 0.000 2.127 24 I HA -0.249 3.912 4.170 -0.016 0.000 0.241 24 I C 2.618 178.727 176.117 -0.013 0.000 1.075 24 I CA 1.888 63.168 61.300 -0.033 0.000 1.334 24 I CB -0.647 37.337 38.000 -0.028 0.000 1.040 24 I HN 0.366 nan 8.210 nan 0.000 0.405 25 G N 0.262 109.045 108.800 -0.028 0.000 2.446 25 G HA2 -0.237 3.713 3.960 -0.016 0.000 0.217 25 G HA3 -0.237 3.713 3.960 -0.016 0.000 0.217 25 G C 1.512 176.407 174.900 -0.008 0.000 1.168 25 G CA 0.715 45.809 45.100 -0.010 0.000 0.771 25 G HN 0.436 nan 8.290 nan 0.000 0.551 26 E N -0.016 120.158 120.200 -0.043 0.000 2.110 26 E HA -0.081 4.259 4.350 -0.016 0.000 0.193 26 E C 2.493 179.119 176.600 0.043 0.000 0.988 26 E CA 0.652 57.046 56.400 -0.011 0.000 0.804 26 E CB -0.141 29.501 29.700 -0.096 0.000 0.745 26 E HN 0.510 nan 8.360 nan 0.000 0.458 27 I N 0.834 121.424 120.570 0.034 0.000 2.202 27 I HA -0.260 3.900 4.170 -0.016 0.000 0.242 27 I C 2.359 178.445 176.117 -0.053 0.000 1.091 27 I CA 0.992 62.305 61.300 0.022 0.000 1.368 27 I CB -0.204 37.856 38.000 0.099 0.000 1.058 27 I HN 0.093 nan 8.210 nan 0.000 0.410 28 I N 0.195 120.819 120.570 0.090 0.000 2.208 28 I HA -0.309 3.852 4.170 -0.016 0.000 0.245 28 I C 2.624 178.806 176.117 0.109 0.000 1.097 28 I CA 1.321 62.732 61.300 0.185 0.000 1.363 28 I CB -0.362 37.721 38.000 0.139 0.000 1.051 28 I HN 0.163 nan 8.210 nan 0.000 0.413 29 S N 0.349 116.071 115.700 0.037 0.000 2.383 29 S HA -0.165 4.295 4.470 -0.016 0.000 0.229 29 S C 2.022 176.607 174.600 -0.024 0.000 1.030 29 S CA 1.177 59.389 58.200 0.020 0.000 1.002 29 S CB -0.271 62.937 63.200 0.014 0.000 0.829 29 S HN 0.382 nan 8.310 nan 0.000 0.467 30 R N -0.117 120.305 120.500 -0.131 0.000 2.096 30 R HA -0.057 4.274 4.340 -0.016 0.000 0.235 30 R C 1.843 178.033 176.300 -0.184 0.000 1.127 30 R CA 1.317 57.285 56.100 -0.221 0.000 0.968 30 R CB -0.447 29.619 30.300 -0.390 0.000 0.861 30 R HN 0.393 nan 8.270 nan 0.000 0.440 31 F N 1.144 121.110 119.950 0.026 0.000 2.163 31 F HA -0.054 4.462 4.527 -0.018 0.000 0.297 31 F C 2.249 178.054 175.800 0.009 0.000 1.094 31 F CA 0.925 58.934 58.000 0.014 0.000 1.290 31 F CB -0.550 38.462 39.000 0.020 0.000 1.017 31 F HN 0.001 nan 8.300 nan 0.000 0.483 32 E N 0.054 120.368 120.200 0.190 0.000 2.077 32 E HA -0.243 4.097 4.350 -0.016 0.000 0.193 32 E C 2.053 178.694 176.600 0.067 0.000 0.989 32 E CA 1.210 57.679 56.400 0.115 0.000 0.800 32 E CB -0.151 29.607 29.700 0.097 0.000 0.746 32 E HN 0.049 nan 8.360 nan 0.000 0.452 33 K N 1.688 122.114 120.400 0.044 0.000 2.147 33 K HA -0.172 4.139 4.320 -0.016 0.000 0.205 33 K C 1.846 178.454 176.600 0.013 0.000 1.049 33 K CA 1.235 57.533 56.287 0.017 0.000 0.936 33 K CB -0.006 32.493 32.500 -0.002 0.000 0.722 33 K HN -0.165 nan 8.250 nan 0.000 0.446 34 K N -0.991 119.427 120.400 0.029 0.000 2.217 34 K HA 0.004 4.315 4.320 -0.016 0.000 0.202 34 K C 0.902 177.506 176.600 0.006 0.000 1.051 34 K CA 1.404 57.706 56.287 0.025 0.000 0.952 34 K CB -0.043 32.498 32.500 0.068 0.000 0.736 34 K HN 0.320 nan 8.250 nan 0.000 0.453 35 G N -0.785 108.023 108.800 0.013 0.000 2.192 35 G HA2 -0.184 3.766 3.960 -0.016 0.000 0.193 35 G HA3 -0.184 3.766 3.960 -0.016 0.000 0.193 35 G C -0.233 174.648 174.900 -0.031 0.000 0.999 35 G CA 0.040 45.125 45.100 -0.026 0.000 0.659 35 G HN 0.161 nan 8.290 nan 0.000 0.503 36 L N 0.918 122.151 121.223 0.016 0.000 2.439 36 L HA 0.455 4.785 4.340 -0.016 0.000 0.269 36 L C 0.837 177.707 176.870 0.001 0.000 1.179 36 L CA -0.141 54.698 54.840 -0.001 0.000 0.828 36 L CB 1.006 43.085 42.059 0.033 0.000 1.106 36 L HN 0.145 nan 8.230 nan 0.000 0.467 37 K N 3.334 123.707 120.400 -0.046 0.000 2.185 37 K HA 0.469 4.779 4.320 -0.016 0.000 0.269 37 K C -0.772 175.821 176.600 -0.012 0.000 0.987 37 K CA -0.613 55.649 56.287 -0.042 0.000 0.865 37 K CB 0.999 33.406 32.500 -0.155 0.000 1.090 37 K HN 0.469 nan 8.250 nan 0.000 0.450 38 I N 5.949 126.569 120.570 0.084 0.000 2.322 38 I HA -0.003 4.157 4.170 -0.016 0.000 0.292 38 I C 1.157 177.388 176.117 0.190 0.000 1.060 38 I CA -0.345 61.012 61.300 0.095 0.000 1.309 38 I CB 1.106 39.183 38.000 0.129 0.000 1.415 38 I HN 0.524 nan 8.210 nan 0.000 0.492 39 V N 2.742 122.704 119.914 0.081 0.000 3.621 39 V HA 0.549 4.659 4.120 -0.016 0.000 0.285 39 V C 0.659 176.788 176.094 0.058 0.000 1.346 39 V CA 0.183 62.575 62.300 0.153 0.000 1.104 39 V CB -0.078 31.747 31.823 0.003 0.000 0.913 39 V HN 0.753 nan 8.190 nan 0.000 0.432 40 G N 0.014 108.772 108.800 -0.072 0.000 2.702 40 G HA2 0.653 4.604 3.960 -0.016 0.000 0.296 40 G HA3 0.653 4.604 3.960 -0.016 0.000 0.296 40 G C -1.562 173.305 174.900 -0.055 0.000 1.463 40 G CA -0.410 44.566 45.100 -0.206 0.000 0.890 40 G HN 0.373 nan 8.290 nan 0.000 0.534 41 M N 1.418 121.163 119.600 0.242 0.000 2.484 41 M HA 0.570 5.040 4.480 -0.016 0.000 0.292 41 M C -2.160 174.314 176.300 0.290 0.000 1.123 41 M CA -0.744 54.737 55.300 0.301 0.000 0.910 41 M CB 2.199 34.894 32.600 0.158 0.000 1.782 41 M HN 0.823 nan 8.290 nan 0.000 0.512 42 K N 3.527 124.044 120.400 0.194 0.000 2.598 42 K HA 0.451 4.761 4.320 -0.016 0.000 0.271 42 K C -1.909 174.687 176.600 -0.006 0.000 0.947 42 K CA -1.010 55.323 56.287 0.077 0.000 0.854 42 K CB 2.059 34.586 32.500 0.045 0.000 1.401 42 K HN 0.805 nan 8.250 nan 0.000 0.415 43 M N 4.804 124.396 119.600 -0.013 0.000 2.144 43 M HA 0.469 4.939 4.480 -0.016 0.000 0.356 43 M C -0.957 175.319 176.300 -0.040 0.000 1.217 43 M CA -0.521 54.751 55.300 -0.046 0.000 1.087 43 M CB 0.465 33.040 32.600 -0.041 0.000 1.609 43 M HN 0.743 nan 8.290 nan 0.000 0.467 44 I N 1.448 121.982 120.570 -0.059 0.000 3.174 44 I HA 0.623 4.783 4.170 -0.016 0.000 0.313 44 I C -1.954 174.198 176.117 0.060 0.000 1.155 44 I CA -0.812 60.491 61.300 0.005 0.000 0.977 44 I CB 2.058 40.045 38.000 -0.021 0.000 1.248 44 I HN 0.810 nan 8.210 nan 0.000 0.453 45 W N 5.285 126.558 121.300 -0.044 0.000 2.338 45 W HA 0.582 5.233 4.660 -0.015 0.000 0.315 45 W C -0.995 175.510 176.519 -0.023 0.000 1.005 45 W CA -1.660 55.663 57.345 -0.036 0.000 1.380 45 W CB 1.028 30.473 29.460 -0.024 0.000 1.235 45 W HN 0.413 nan 8.180 nan 0.000 0.409 46 I N 6.407 127.180 120.570 0.338 0.000 2.618 46 I HA -0.109 4.051 4.170 -0.016 0.000 0.284 46 I C 0.838 177.064 176.117 0.183 0.000 1.146 46 I CA 0.431 61.860 61.300 0.215 0.000 1.425 46 I CB 0.377 38.473 38.000 0.160 0.000 1.383 46 I HN 0.335 nan 8.210 nan 0.000 0.562 47 D N 5.629 126.079 120.400 0.083 0.000 2.388 47 D HA 0.230 4.861 4.640 -0.016 0.000 0.254 47 D C 0.872 177.198 176.300 0.043 0.000 1.111 47 D CA -0.711 53.303 54.000 0.022 0.000 0.993 47 D CB 0.674 41.458 40.800 -0.026 0.000 1.118 47 D HN 0.321 nan 8.370 nan 0.000 0.502 48 R N -0.233 120.283 120.500 0.026 0.000 2.103 48 R HA -0.191 4.139 4.340 -0.016 0.000 0.242 48 R C 1.909 178.241 176.300 0.052 0.000 1.142 48 R CA 1.670 57.793 56.100 0.039 0.000 0.960 48 R CB -0.320 29.995 30.300 0.026 0.000 0.858 48 R HN 0.707 nan 8.270 nan 0.000 0.439 49 E N 0.844 121.065 120.200 0.035 0.000 2.058 49 E HA -0.219 4.121 4.350 -0.016 0.000 0.194 49 E C 1.939 178.556 176.600 0.030 0.000 0.997 49 E CA 1.065 57.487 56.400 0.035 0.000 0.801 49 E CB -0.005 29.701 29.700 0.011 0.000 0.746 49 E HN 0.125 nan 8.360 nan 0.000 0.450 50 L N 0.731 121.960 121.223 0.011 0.000 2.056 50 L HA -0.039 4.292 4.340 -0.016 0.000 0.207 50 L C 2.222 179.103 176.870 0.018 0.000 1.078 50 L CA 2.120 56.942 54.840 -0.030 0.000 0.749 50 L CB -0.770 41.270 42.059 -0.032 0.000 0.901 50 L HN 0.183 nan 8.230 nan 0.000 0.433 51 A N -0.651 122.221 122.820 0.087 0.000 1.902 51 A HA -0.222 4.089 4.320 -0.016 0.000 0.217 51 A C 2.135 179.851 177.584 0.220 0.000 1.181 51 A CA 1.844 53.974 52.037 0.154 0.000 0.623 51 A CB -0.635 18.455 19.000 0.149 0.000 0.818 51 A HN 0.622 nan 8.150 nan 0.000 0.443 52 E N -0.198 120.122 120.200 0.199 0.000 2.204 52 E HA -0.165 4.176 4.350 -0.016 0.000 0.194 52 E C 1.950 178.716 176.600 0.276 0.000 0.989 52 E CA 1.095 57.702 56.400 0.345 0.000 0.824 52 E CB -0.134 29.774 29.700 0.348 0.000 0.756 52 E HN 0.610 nan 8.360 nan 0.000 0.477 53 K N 0.053 120.532 120.400 0.131 0.000 2.062 53 K HA -0.156 4.155 4.320 -0.016 0.000 0.205 53 K C 2.176 178.796 176.600 0.034 0.000 1.051 53 K CA 1.192 57.508 56.287 0.048 0.000 0.941 53 K CB -0.221 32.256 32.500 -0.038 0.000 0.719 53 K HN 0.125 nan 8.250 nan 0.000 0.440 54 H N -0.199 118.814 119.070 -0.096 0.000 2.319 54 H HA -0.146 4.400 4.556 -0.017 0.000 0.299 54 H C 0.553 175.815 175.328 -0.109 0.000 1.092 54 H CA 1.694 57.629 56.048 -0.188 0.000 1.302 54 H CB 0.019 29.609 29.762 -0.286 0.000 1.373 54 H HN 0.138 nan 8.280 nan 0.000 0.497 55 Y N 1.400 121.769 120.300 0.115 0.000 2.683 55 Y HA 0.124 4.664 4.550 -0.017 0.000 0.297 55 Y C 1.580 177.613 175.900 0.222 0.000 1.147 55 Y CA 0.079 58.297 58.100 0.197 0.000 1.274 55 Y CB -0.440 38.296 38.460 0.460 0.000 1.143 55 Y HN 0.562 nan 8.280 nan 0.000 0.527 56 E N 0.307 120.617 120.200 0.184 0.000 2.171 56 E HA -0.310 4.030 4.350 -0.016 0.000 0.197 56 E C 1.357 177.909 176.600 -0.081 0.000 0.997 56 E CA 1.801 58.235 56.400 0.058 0.000 0.810 56 E CB -0.373 29.329 29.700 0.004 0.000 0.738 56 E HN 0.747 nan 8.360 nan 0.000 0.467 57 E N 0.649 120.749 120.200 -0.166 0.000 2.338 57 E HA -0.179 4.161 4.350 -0.016 0.000 0.197 57 E C 1.091 177.507 176.600 -0.307 0.000 1.007 57 E CA 0.912 57.147 56.400 -0.274 0.000 0.849 57 E CB -0.214 29.277 29.700 -0.348 0.000 0.774 57 E HN 0.494 nan 8.360 nan 0.000 0.506 58 H N 0.253 119.355 119.070 0.054 0.000 2.520 58 H HA 0.240 4.786 4.556 -0.016 0.000 0.284 58 H C 1.446 176.532 175.328 -0.404 0.000 1.037 58 H CA -0.032 56.002 56.048 -0.023 0.000 1.168 58 H CB 0.139 30.066 29.762 0.276 0.000 1.497 58 H HN 0.175 nan 8.280 nan 0.000 0.547 59 R N 1.304 121.434 120.500 -0.617 0.000 2.154 59 R HA -0.184 4.146 4.340 -0.016 0.000 0.248 59 R C 0.787 176.615 176.300 -0.787 0.000 1.155 59 R CA 1.625 56.984 56.100 -1.235 0.000 0.979 59 R CB 0.342 30.261 30.300 -0.635 0.000 0.869 59 R HN 0.106 nan 8.270 nan 0.000 0.452 60 E N -0.565 119.389 120.200 -0.410 0.000 2.476 60 E HA 0.112 4.452 4.350 -0.016 0.000 0.199 60 E C -0.402 176.068 176.600 -0.217 0.000 1.021 60 E CA 0.197 56.446 56.400 -0.252 0.000 0.907 60 E CB 0.562 30.162 29.700 -0.167 0.000 0.974 60 E HN 0.189 nan 8.360 nan 0.000 0.489 61 K N 1.451 121.680 120.400 -0.284 0.000 2.219 61 K HA 0.061 4.371 4.320 -0.016 0.000 0.258 61 K C -1.533 174.832 176.600 -0.391 0.000 1.008 61 K CA -1.123 54.921 56.287 -0.404 0.000 0.928 61 K CB 0.376 32.422 32.500 -0.756 0.000 0.983 61 K HN -0.072 nan 8.250 nan 0.000 0.484 62 P HA -0.191 nan 4.420 nan 0.000 0.215 62 P C 0.970 178.227 177.300 -0.072 0.000 1.153 62 P CA 1.658 64.676 63.100 -0.137 0.000 0.853 62 P CB -0.089 31.586 31.700 -0.043 0.000 0.788 63 F N -2.831 117.156 119.950 0.061 0.000 2.802 63 F HA 0.176 4.695 4.527 -0.014 0.000 0.300 63 F C 1.866 177.710 175.800 0.072 0.000 1.168 63 F CA -0.959 57.062 58.000 0.035 0.000 1.433 63 F CB -1.818 37.166 39.000 -0.026 0.000 1.115 63 F HN -0.253 nan 8.300 nan 0.000 0.582 64 F N 2.151 122.034 119.950 -0.112 0.000 2.043 64 F HA -0.193 4.324 4.527 -0.017 0.000 0.297 64 F C 2.624 178.482 175.800 0.096 0.000 1.121 64 F CA 2.312 60.323 58.000 0.018 0.000 1.199 64 F CB -0.609 38.362 39.000 -0.048 0.000 0.968 64 F HN 0.075 nan 8.300 nan 0.000 0.478 65 K N -0.016 120.422 120.400 0.063 0.000 2.032 65 K HA -0.201 4.110 4.320 -0.016 0.000 0.209 65 K C 2.176 178.757 176.600 -0.032 0.000 1.048 65 K CA 1.434 57.700 56.287 -0.036 0.000 0.927 65 K CB -0.509 32.028 32.500 0.061 0.000 0.712 65 K HN 0.336 nan 8.250 nan 0.000 0.441 66 A N 0.993 123.838 122.820 0.040 0.000 1.972 66 A HA -0.131 4.179 4.320 -0.016 0.000 0.219 66 A C 1.991 179.619 177.584 0.073 0.000 1.169 66 A CA 1.212 53.283 52.037 0.056 0.000 0.635 66 A CB -0.494 18.546 19.000 0.067 0.000 0.810 66 A HN 0.401 nan 8.150 nan 0.000 0.446 67 L N -0.233 121.023 121.223 0.055 0.000 2.093 67 L HA -0.084 4.246 4.340 -0.016 0.000 0.208 67 L C 2.004 178.890 176.870 0.027 0.000 1.085 67 L CA 1.579 56.445 54.840 0.044 0.000 0.755 67 L CB -0.364 41.658 42.059 -0.063 0.000 0.904 67 L HN 0.312 nan 8.230 nan 0.000 0.435 68 I N -0.211 120.292 120.570 -0.111 0.000 2.315 68 I HA -0.212 3.948 4.170 -0.016 0.000 0.248 68 I C 2.094 178.231 176.117 0.033 0.000 1.117 68 I CA 1.054 62.310 61.300 -0.073 0.000 1.404 68 I CB -1.478 36.373 38.000 -0.249 0.000 1.071 68 I HN 0.290 nan 8.210 nan 0.000 0.419 69 D N 0.134 120.562 120.400 0.046 0.000 2.117 69 D HA -0.241 4.389 4.640 -0.016 0.000 0.197 69 D C 2.088 178.487 176.300 0.165 0.000 0.987 69 D CA 1.256 55.312 54.000 0.093 0.000 0.829 69 D CB -0.451 40.398 40.800 0.082 0.000 0.961 69 D HN 0.349 nan 8.370 nan 0.000 0.460 70 Y N 1.302 121.623 120.300 0.034 0.000 2.133 70 Y HA -0.142 4.397 4.550 -0.017 0.000 0.287 70 Y C 2.088 178.031 175.900 0.071 0.000 1.134 70 Y CA 0.780 58.906 58.100 0.042 0.000 1.133 70 Y CB -0.698 37.773 38.460 0.019 0.000 0.987 70 Y HN -0.119 nan 8.280 nan 0.000 0.502 71 I N 0.530 121.018 120.570 -0.137 0.000 2.756 71 I HA -0.150 4.010 4.170 -0.016 0.000 0.262 71 I C 1.845 177.938 176.117 -0.040 0.000 1.225 71 I CA 1.973 63.147 61.300 -0.210 0.000 1.472 71 I CB -0.550 37.474 38.000 0.040 0.000 1.094 71 I HN 0.514 nan 8.210 nan 0.000 0.454 72 T N -4.058 110.543 114.554 0.077 0.000 3.092 72 T HA 0.110 4.450 4.350 -0.016 0.000 0.258 72 T C 1.707 176.606 174.700 0.332 0.000 1.031 72 T CA -0.173 62.052 62.100 0.209 0.000 0.925 72 T CB -0.182 68.793 68.868 0.177 0.000 1.036 72 T HN 0.213 nan 8.240 nan 0.000 0.544 73 K N 1.903 122.419 120.400 0.193 0.000 2.057 73 K HA -0.051 4.259 4.320 -0.016 0.000 0.207 73 K C 0.991 177.712 176.600 0.202 0.000 1.049 73 K CA 1.614 58.028 56.287 0.211 0.000 0.931 73 K CB -0.032 32.558 32.500 0.151 0.000 0.714 73 K HN 0.639 nan 8.250 nan 0.000 0.440 74 T N -3.199 111.275 114.554 -0.133 0.000 2.754 74 T HA 0.423 4.764 4.350 -0.016 0.000 0.296 74 T C -2.962 171.051 174.700 -1.145 0.000 1.205 74 T CA -2.066 59.589 62.100 -0.743 0.000 1.009 74 T CB 1.917 70.512 68.868 -0.455 0.000 1.368 74 T HN -0.255 nan 8.240 nan 0.000 0.509 75 P HA 0.409 nan 4.420 nan 0.000 0.270 75 P C -0.510 176.533 177.300 -0.429 0.000 1.223 75 P CA -0.408 62.208 63.100 -0.807 0.000 0.785 75 P CB 0.517 31.882 31.700 -0.559 0.000 0.923 76 V N -1.281 118.465 119.914 -0.280 0.000 3.158 76 V HA 0.678 4.789 4.120 -0.016 0.000 0.311 76 V C -0.853 175.139 176.094 -0.169 0.000 1.181 76 V CA -0.985 61.186 62.300 -0.214 0.000 1.054 76 V CB 2.107 33.795 31.823 -0.226 0.000 1.085 76 V HN 0.120 nan 8.190 nan 0.000 0.446 77 V N 2.135 121.969 119.914 -0.135 0.000 2.378 77 V HA 0.573 4.684 4.120 -0.016 0.000 0.288 77 V C -0.042 175.988 176.094 -0.107 0.000 1.016 77 V CA -0.288 61.959 62.300 -0.090 0.000 0.840 77 V CB 1.426 33.230 31.823 -0.032 0.000 0.994 77 V HN 1.026 nan 8.190 nan 0.000 0.431 78 V N 4.420 124.255 119.914 -0.132 0.000 2.472 78 V HA 0.854 4.965 4.120 -0.016 0.000 0.290 78 V C -0.342 175.849 176.094 0.161 0.000 1.037 78 V CA -0.523 61.693 62.300 -0.139 0.000 0.908 78 V CB 1.366 32.922 31.823 -0.445 0.000 0.985 78 V HN 0.981 nan 8.190 nan 0.000 0.454 79 M N 3.511 123.200 119.600 0.147 0.000 2.520 79 M HA 0.844 5.314 4.480 -0.016 0.000 0.283 79 M C -1.953 174.315 176.300 -0.052 0.000 1.237 79 M CA -0.755 54.608 55.300 0.104 0.000 0.885 79 M CB 2.325 34.951 32.600 0.044 0.000 1.727 79 M HN 0.337 nan 8.290 nan 0.000 0.468 80 V N 3.370 123.151 119.914 -0.221 0.000 2.417 80 V HA 0.550 4.660 4.120 -0.016 0.000 0.291 80 V C -0.391 175.589 176.094 -0.191 0.000 1.024 80 V CA -0.550 61.600 62.300 -0.249 0.000 0.861 80 V CB 1.582 33.153 31.823 -0.422 0.000 0.985 80 V HN 0.750 nan 8.190 nan 0.000 0.436 81 L N 4.326 125.434 121.223 -0.191 0.000 2.317 81 L HA 0.656 4.987 4.340 -0.016 0.000 0.281 81 L C -0.075 176.707 176.870 -0.146 0.000 1.024 81 L CA -0.328 54.398 54.840 -0.189 0.000 0.810 81 L CB 1.915 43.786 42.059 -0.312 0.000 1.240 81 L HN 0.667 nan 8.230 nan 0.000 0.427 82 E N 1.590 121.717 120.200 -0.122 0.000 2.222 82 E HA 0.752 5.092 4.350 -0.016 0.000 0.267 82 E C -0.733 175.800 176.600 -0.112 0.000 0.884 82 E CA -0.514 55.817 56.400 -0.115 0.000 0.764 82 E CB 2.284 31.913 29.700 -0.118 0.000 1.169 82 E HN 0.748 nan 8.360 nan 0.000 0.413 83 G N 2.505 111.239 108.800 -0.111 0.000 2.328 83 G HA2 0.084 4.034 3.960 -0.016 0.000 0.295 83 G HA3 0.084 4.034 3.960 -0.016 0.000 0.295 83 G C -1.416 173.408 174.900 -0.127 0.000 1.413 83 G CA -1.122 43.908 45.100 -0.117 0.000 0.817 83 G HN 0.566 nan 8.290 nan 0.000 0.546 84 R N 0.008 120.421 120.500 -0.145 0.000 2.480 84 R HA 0.179 4.509 4.340 -0.016 0.000 0.303 84 R C -0.154 176.101 176.300 -0.075 0.000 0.985 84 R CA 0.170 56.154 56.100 -0.194 0.000 1.051 84 R CB -0.431 29.782 30.300 -0.144 0.000 0.935 84 R HN 0.826 nan 8.270 nan 0.000 0.410 85 Y N 1.378 121.651 120.300 -0.045 0.000 3.225 85 Y HA -0.348 4.195 4.550 -0.012 0.000 0.211 85 Y C 1.382 177.261 175.900 -0.035 0.000 1.223 85 Y CA 0.724 58.803 58.100 -0.034 0.000 1.284 85 Y CB -2.197 36.247 38.460 -0.027 0.000 1.367 85 Y HN 0.826 nan 8.280 nan 0.000 0.566 86 A N -0.810 122.034 122.820 0.039 0.000 1.948 86 A HA -0.177 4.134 4.320 -0.016 0.000 0.220 86 A C 2.168 179.760 177.584 0.013 0.000 1.177 86 A CA 2.245 54.285 52.037 0.004 0.000 0.636 86 A CB -0.756 18.212 19.000 -0.053 0.000 0.815 86 A HN 0.403 nan 8.150 nan 0.000 0.449 87 V N 1.205 121.137 119.914 0.029 0.000 2.233 87 V HA -0.330 3.780 4.120 -0.016 0.000 0.247 87 V C 2.673 178.785 176.094 0.031 0.000 1.050 87 V CA 2.469 64.783 62.300 0.023 0.000 1.010 87 V CB -1.010 30.835 31.823 0.036 0.000 0.637 87 V HN 0.917 nan 8.190 nan 0.000 0.444 88 E N 0.048 120.278 120.200 0.050 0.000 2.150 88 E HA -0.149 4.192 4.350 -0.016 0.000 0.193 88 E C 2.145 178.763 176.600 0.030 0.000 0.985 88 E CA 1.545 57.962 56.400 0.028 0.000 0.814 88 E CB -0.444 29.259 29.700 0.005 0.000 0.752 88 E HN 0.417 nan 8.360 nan 0.000 0.466 89 V N 1.657 121.601 119.914 0.050 0.000 2.343 89 V HA -0.223 3.887 4.120 -0.016 0.000 0.247 89 V C 2.505 178.641 176.094 0.070 0.000 1.051 89 V CA 1.480 63.812 62.300 0.054 0.000 1.036 89 V CB -0.173 31.691 31.823 0.067 0.000 0.654 89 V HN 0.189 nan 8.190 nan 0.000 0.451 90 V N -0.164 119.789 119.914 0.065 0.000 2.427 90 V HA -0.219 3.891 4.120 -0.016 0.000 0.248 90 V C 2.561 178.712 176.094 0.094 0.000 1.051 90 V CA 1.847 64.210 62.300 0.105 0.000 1.048 90 V CB -0.789 31.025 31.823 -0.015 0.000 0.666 90 V HN 0.480 nan 8.190 nan 0.000 0.456 91 R N 0.084 120.609 120.500 0.042 0.000 2.096 91 R HA -0.182 4.148 4.340 -0.016 0.000 0.235 91 R C 2.413 178.731 176.300 0.029 0.000 1.127 91 R CA 1.553 57.669 56.100 0.027 0.000 0.968 91 R CB -0.313 29.994 30.300 0.011 0.000 0.861 91 R HN 0.457 nan 8.270 nan 0.000 0.440 92 K N 0.858 121.275 120.400 0.028 0.000 2.057 92 K HA -0.091 4.219 4.320 -0.016 0.000 0.206 92 K C 2.069 178.678 176.600 0.015 0.000 1.050 92 K CA 1.303 57.599 56.287 0.014 0.000 0.935 92 K CB 0.059 32.564 32.500 0.009 0.000 0.715 92 K HN 0.076 nan 8.250 nan 0.000 0.439 93 M N 0.083 119.709 119.600 0.044 0.000 2.229 93 M HA -0.105 4.366 4.480 -0.016 0.000 0.264 93 M C 2.268 178.573 176.300 0.008 0.000 1.063 93 M CA 1.413 56.729 55.300 0.027 0.000 1.114 93 M CB -0.156 32.502 32.600 0.096 0.000 1.387 93 M HN 0.259 nan 8.290 nan 0.000 0.420 94 A N 0.356 123.208 122.820 0.054 0.000 1.898 94 A HA 0.296 4.606 4.320 -0.016 0.000 0.216 94 A C 1.402 178.986 177.584 0.000 0.000 1.181 94 A CA 1.458 53.521 52.037 0.044 0.000 0.620 94 A CB -0.967 18.074 19.000 0.069 0.000 0.819 94 A HN 0.579 nan 8.150 nan 0.000 0.442 95 G N -2.510 106.288 108.800 -0.004 0.000 2.710 95 G HA2 0.378 4.328 3.960 -0.016 0.000 0.668 95 G HA3 0.378 4.328 3.960 -0.016 0.000 0.668 95 G C 0.146 175.041 174.900 -0.008 0.000 1.320 95 G CA -0.374 44.715 45.100 -0.018 0.000 0.860 95 G HN 1.771 nan 8.290 nan 0.000 0.538 96 A N -0.390 122.422 122.820 -0.014 0.000 2.561 96 A HA 0.511 4.822 4.320 -0.016 0.000 0.234 96 A C 1.887 179.465 177.584 -0.009 0.000 1.055 96 A CA 1.671 53.701 52.037 -0.012 0.000 0.756 96 A CB -0.148 18.842 19.000 -0.016 0.000 0.986 96 A HN 1.841 nan 8.150 nan 0.000 0.505 97 T N 0.827 115.375 114.554 -0.011 0.000 2.653 97 T HA -0.146 4.194 4.350 -0.016 0.000 0.268 97 T C 0.806 175.488 174.700 -0.029 0.000 1.035 97 T CA 2.002 64.091 62.100 -0.018 0.000 1.154 97 T CB -0.232 68.612 68.868 -0.039 0.000 0.862 97 T HN 0.797 nan 8.240 nan 0.000 0.441 98 D N 1.101 121.479 120.400 -0.036 0.000 2.347 98 D HA 0.186 4.817 4.640 -0.016 0.000 0.235 98 D C -1.946 174.339 176.300 -0.026 0.000 1.149 98 D CA -2.594 51.382 54.000 -0.041 0.000 0.850 98 D CB 1.713 42.486 40.800 -0.045 0.000 1.061 98 D HN -0.019 nan 8.370 nan 0.000 0.487 99 P HA -0.199 nan 4.420 nan 0.000 0.218 99 P C 1.155 178.445 177.300 -0.017 0.000 1.146 99 P CA 1.600 64.693 63.100 -0.012 0.000 0.820 99 P CB 0.087 31.788 31.700 0.003 0.000 0.778 100 K N -0.854 119.534 120.400 -0.020 0.000 2.211 100 K HA -0.118 4.192 4.320 -0.016 0.000 0.203 100 K C 0.933 177.521 176.600 -0.020 0.000 1.050 100 K CA 1.564 57.840 56.287 -0.019 0.000 0.945 100 K CB -0.527 31.961 32.500 -0.020 0.000 0.732 100 K HN 0.079 nan 8.250 nan 0.000 0.451 101 D N 1.100 121.487 120.400 -0.021 0.000 2.354 101 D HA 0.103 4.733 4.640 -0.016 0.000 0.209 101 D C 0.207 176.493 176.300 -0.023 0.000 1.015 101 D CA 0.276 54.263 54.000 -0.020 0.000 0.867 101 D CB 0.396 41.184 40.800 -0.019 0.000 0.933 101 D HN 0.367 nan 8.370 nan 0.000 0.520 102 A N 1.033 123.837 122.820 -0.026 0.000 2.440 102 A HA 0.513 4.823 4.320 -0.016 0.000 0.251 102 A C 0.517 178.077 177.584 -0.041 0.000 1.089 102 A CA -0.267 51.750 52.037 -0.033 0.000 0.779 102 A CB 0.382 19.360 19.000 -0.036 0.000 1.022 102 A HN 0.144 nan 8.150 nan 0.000 0.492 103 A N 4.163 126.957 122.820 -0.044 0.000 2.425 103 A HA 0.567 4.877 4.320 -0.016 0.000 0.249 103 A C -2.347 175.197 177.584 -0.066 0.000 1.084 103 A CA -1.271 50.737 52.037 -0.048 0.000 0.781 103 A CB -0.472 18.503 19.000 -0.042 0.000 1.019 103 A HN 0.631 nan 8.150 nan 0.000 0.490 104 P HA 0.284 nan 4.420 nan 0.000 0.265 104 P C 1.089 178.335 177.300 -0.091 0.000 1.193 104 P CA 1.831 64.885 63.100 -0.077 0.000 0.765 104 P CB 0.801 32.468 31.700 -0.056 0.000 0.823 105 G N 1.319 110.042 108.800 -0.128 0.000 2.313 105 G HA2 -0.200 3.751 3.960 -0.016 0.000 0.215 105 G HA3 -0.200 3.751 3.960 -0.016 0.000 0.215 105 G C 0.393 175.192 174.900 -0.168 0.000 1.023 105 G CA 0.209 45.230 45.100 -0.132 0.000 0.626 105 G HN 0.790 nan 8.290 nan 0.000 0.503 106 T N -0.483 113.974 114.554 -0.161 0.000 2.849 106 T HA 0.704 5.044 4.350 -0.016 0.000 0.284 106 T C 1.744 176.282 174.700 -0.271 0.000 1.004 106 T CA -0.046 61.955 62.100 -0.165 0.000 1.021 106 T CB 1.564 70.371 68.868 -0.102 0.000 1.013 106 T HN 0.246 nan 8.240 nan 0.000 0.527 107 I N 0.479 120.898 120.570 -0.251 0.000 2.179 107 I HA -0.148 4.012 4.170 -0.016 0.000 0.242 107 I C 3.095 179.063 176.117 -0.248 0.000 1.088 107 I CA 1.361 62.460 61.300 -0.335 0.000 1.357 107 I CB -0.312 37.611 38.000 -0.128 0.000 1.051 107 I HN 0.671 nan 8.210 nan 0.000 0.409 108 R N 0.488 120.931 120.500 -0.095 0.000 2.092 108 R HA -0.068 4.263 4.340 -0.016 0.000 0.231 108 R C 2.406 178.668 176.300 -0.064 0.000 1.119 108 R CA 1.264 57.347 56.100 -0.028 0.000 0.970 108 R CB -0.617 29.684 30.300 0.001 0.000 0.864 108 R HN 0.441 nan 8.270 nan 0.000 0.440 109 G N 0.906 109.640 108.800 -0.110 0.000 2.422 109 G HA2 -0.231 3.719 3.960 -0.016 0.000 0.218 109 G HA3 -0.231 3.719 3.960 -0.016 0.000 0.218 109 G C 0.840 175.664 174.900 -0.127 0.000 1.146 109 G CA 0.897 45.936 45.100 -0.101 0.000 0.769 109 G HN 0.209 nan 8.290 nan 0.000 0.547 110 D N -0.310 119.933 120.400 -0.262 0.000 2.240 110 D HA 0.060 4.690 4.640 -0.016 0.000 0.206 110 D C 1.685 177.939 176.300 -0.076 0.000 0.963 110 D CA 0.482 54.308 54.000 -0.290 0.000 0.863 110 D CB -0.013 40.434 40.800 -0.588 0.000 0.973 110 D HN 0.349 nan 8.370 nan 0.000 0.501 111 F N 0.389 120.325 119.950 -0.022 0.000 2.694 111 F HA 0.344 4.867 4.527 -0.007 0.000 0.292 111 F C 1.548 177.342 175.800 -0.010 0.000 1.121 111 F CA -0.523 57.467 58.000 -0.017 0.000 1.352 111 F CB -0.268 38.722 39.000 -0.017 0.000 1.107 111 F HN -0.246 nan 8.300 nan 0.000 0.597 112 G N -0.284 108.608 108.800 0.153 0.000 2.441 112 G HA2 0.545 4.495 3.960 -0.016 0.000 0.334 112 G HA3 0.545 4.495 3.960 -0.016 0.000 0.334 112 G C -0.397 174.527 174.900 0.040 0.000 1.161 112 G CA -0.007 45.146 45.100 0.089 0.000 0.935 112 G HN 0.100 nan 8.290 nan 0.000 0.488 113 L N -1.149 120.086 121.223 0.020 0.000 1.301 113 L HA 0.310 4.641 4.340 -0.016 0.000 0.088 113 L C -0.079 176.781 176.870 -0.016 0.000 1.466 113 L CA 0.161 55.002 54.840 0.001 0.000 1.141 113 L CB -0.377 41.686 42.059 0.006 0.000 2.338 113 L HN 0.417 nan 8.230 nan 0.000 0.453 114 E N 1.906 122.097 120.200 -0.015 0.000 2.398 114 E HA 0.472 4.812 4.350 -0.016 0.000 0.263 114 E C -0.293 176.271 176.600 -0.059 0.000 1.046 114 E CA 0.476 56.857 56.400 -0.031 0.000 0.908 114 E CB 1.324 31.010 29.700 -0.023 0.000 0.963 114 E HN 0.300 nan 8.360 nan 0.000 0.431 115 V N -1.214 118.657 119.914 -0.073 0.000 3.102 115 V HA 0.731 4.842 4.120 -0.016 0.000 0.312 115 V C 0.308 176.337 176.094 -0.108 0.000 1.135 115 V CA -0.590 61.639 62.300 -0.117 0.000 1.022 115 V CB 1.794 33.548 31.823 -0.115 0.000 1.056 115 V HN 0.759 nan 8.190 nan 0.000 0.436 116 S N -0.063 115.548 115.700 -0.149 0.000 3.617 116 S HA 0.400 4.861 4.470 -0.016 0.000 0.220 116 S C 0.627 175.173 174.600 -0.091 0.000 1.040 116 S CA 0.200 58.337 58.200 -0.105 0.000 1.454 116 S CB 0.425 63.556 63.200 -0.114 0.000 1.045 116 S HN 0.741 nan 8.310 nan 0.000 0.658 117 D N 1.655 122.015 120.400 -0.067 0.000 2.312 117 D HA 0.301 4.931 4.640 -0.016 0.000 0.211 117 D C 0.687 176.951 176.300 -0.059 0.000 0.964 117 D CA 0.889 54.866 54.000 -0.038 0.000 0.877 117 D CB -0.109 40.688 40.800 -0.006 0.000 0.924 117 D HN 0.578 nan 8.370 nan 0.000 0.515 118 A N 0.513 123.254 122.820 -0.133 0.000 2.311 118 A HA 0.484 4.795 4.320 -0.016 0.000 0.334 118 A C -0.084 177.324 177.584 -0.294 0.000 1.139 118 A CA -0.538 51.382 52.037 -0.195 0.000 0.830 118 A CB 1.190 20.054 19.000 -0.227 0.000 1.234 118 A HN -0.058 nan 8.150 nan 0.000 0.483 119 I N 1.898 122.306 120.570 -0.270 0.000 2.270 119 I HA 0.074 4.234 4.170 -0.016 0.000 0.300 119 I C -0.072 175.872 176.117 -0.288 0.000 1.186 119 I CA -0.371 60.787 61.300 -0.236 0.000 1.431 119 I CB -1.144 36.742 38.000 -0.189 0.000 1.485 119 I HN 0.412 nan 8.210 nan 0.000 0.650 120 C N 5.953 125.002 119.300 -0.419 0.000 2.592 120 C HA 0.023 4.473 4.460 -0.016 0.000 0.408 120 C C 1.437 176.390 174.990 -0.062 0.000 1.436 120 C CA -0.298 58.467 59.018 -0.423 0.000 1.595 120 C CB -1.392 26.133 27.740 -0.358 0.000 2.487 120 C HN 0.817 nan 8.230 nan 0.000 0.610 121 N N 1.316 120.089 118.700 0.121 0.000 2.536 121 N HA 0.265 4.995 4.740 -0.016 0.000 0.286 121 N C 0.374 175.984 175.510 0.167 0.000 1.577 121 N CA -0.138 52.981 53.050 0.116 0.000 0.883 121 N CB -0.224 38.310 38.487 0.078 0.000 1.390 121 N HN 0.451 nan 8.380 nan 0.000 0.491 122 V N -0.817 119.217 119.914 0.200 0.000 0.524 122 V HA -0.382 3.728 4.120 -0.016 0.000 0.092 122 V C 0.812 177.010 176.094 0.173 0.000 2.204 122 V CA 2.307 64.716 62.300 0.183 0.000 3.556 122 V CB -1.975 29.966 31.823 0.197 0.000 0.846 122 V HN 0.742 nan 8.190 nan 0.000 0.884 123 I N -2.204 118.474 120.570 0.180 0.000 3.174 123 I HA 0.866 5.026 4.170 -0.016 0.000 0.313 123 I C -0.580 175.664 176.117 0.210 0.000 1.155 123 I CA -0.973 60.436 61.300 0.182 0.000 0.977 123 I CB 2.227 40.349 38.000 0.202 0.000 1.248 123 I HN 0.351 nan 8.210 nan 0.000 0.453 124 H N 2.010 121.156 119.070 0.127 0.000 2.524 124 H HA 0.884 5.432 4.556 -0.013 0.000 0.353 124 H C -1.427 173.980 175.328 0.133 0.000 1.136 124 H CA -0.352 55.795 56.048 0.164 0.000 1.193 124 H CB 1.982 31.857 29.762 0.188 0.000 1.558 124 H HN 1.012 nan 8.280 nan 0.000 0.515 125 A N 3.264 125.689 122.820 -0.659 0.000 2.427 125 A HA 0.463 4.774 4.320 -0.016 0.000 0.298 125 A C -0.649 176.639 177.584 -0.493 0.000 1.036 125 A CA -0.764 51.042 52.037 -0.384 0.000 0.701 125 A CB 1.173 20.099 19.000 -0.123 0.000 1.250 125 A HN 0.763 nan 8.150 nan 0.000 0.412 126 S N 1.258 116.852 115.700 -0.176 0.000 2.558 126 S HA 0.095 4.555 4.470 -0.016 0.000 0.293 126 S C 0.818 175.415 174.600 -0.003 0.000 1.292 126 S CA 0.800 59.015 58.200 0.024 0.000 1.063 126 S CB 0.479 63.741 63.200 0.102 0.000 0.831 126 S HN 0.828 nan 8.310 nan 0.000 0.499 127 D N 0.030 120.459 120.400 0.048 0.000 2.340 127 D HA 0.092 4.722 4.640 -0.016 0.000 0.220 127 D C 0.481 176.809 176.300 0.046 0.000 1.039 127 D CA 0.077 54.105 54.000 0.045 0.000 0.866 127 D CB -0.008 40.838 40.800 0.077 0.000 0.913 127 D HN 0.422 nan 8.370 nan 0.000 0.523 128 S N -2.230 113.500 115.700 0.050 0.000 2.615 128 S HA 0.301 4.762 4.470 -0.016 0.000 0.268 128 S C 0.234 174.862 174.600 0.045 0.000 1.146 128 S CA -1.035 57.192 58.200 0.045 0.000 0.818 128 S CB 1.364 64.590 63.200 0.043 0.000 1.111 128 S HN -0.131 nan 8.310 nan 0.000 0.465 129 K N 0.683 121.107 120.400 0.040 0.000 2.097 129 K HA -0.106 4.205 4.320 -0.016 0.000 0.206 129 K C 1.990 178.610 176.600 0.034 0.000 1.049 129 K CA 1.645 57.952 56.287 0.034 0.000 0.933 129 K CB -0.243 32.275 32.500 0.030 0.000 0.717 129 K HN 0.771 nan 8.250 nan 0.000 0.442 130 E N 0.663 120.883 120.200 0.034 0.000 2.051 130 E HA -0.159 4.181 4.350 -0.016 0.000 0.192 130 E C 1.795 178.420 176.600 0.040 0.000 0.991 130 E CA 1.398 57.816 56.400 0.031 0.000 0.799 130 E CB 0.119 29.834 29.700 0.025 0.000 0.748 130 E HN 0.073 nan 8.360 nan 0.000 0.449 131 S N 0.298 116.030 115.700 0.053 0.000 2.383 131 S HA -0.109 4.351 4.470 -0.016 0.000 0.227 131 S C 1.975 176.636 174.600 0.102 0.000 1.026 131 S CA 0.851 59.095 58.200 0.074 0.000 0.981 131 S CB -0.207 63.048 63.200 0.092 0.000 0.818 131 S HN 0.492 nan 8.310 nan 0.000 0.472 132 A N 1.700 124.575 122.820 0.091 0.000 1.877 132 A HA -0.169 4.141 4.320 -0.016 0.000 0.216 132 A C 1.997 179.633 177.584 0.087 0.000 1.186 132 A CA 1.557 53.652 52.037 0.097 0.000 0.620 132 A CB -0.611 18.422 19.000 0.057 0.000 0.822 132 A HN 0.535 nan 8.150 nan 0.000 0.443 133 E N -0.967 119.267 120.200 0.057 0.000 2.085 133 E HA -0.219 4.122 4.350 -0.016 0.000 0.194 133 E C 2.343 178.976 176.600 0.055 0.000 0.994 133 E CA 1.234 57.660 56.400 0.044 0.000 0.801 133 E CB -0.165 29.550 29.700 0.026 0.000 0.743 133 E HN 0.594 nan 8.360 nan 0.000 0.453 134 R N 1.084 121.618 120.500 0.056 0.000 2.066 134 R HA -0.160 4.170 4.340 -0.016 0.000 0.232 134 R C 1.962 178.305 176.300 0.072 0.000 1.131 134 R CA 1.559 57.686 56.100 0.045 0.000 0.955 134 R CB 0.047 30.365 30.300 0.029 0.000 0.851 134 R HN 0.147 nan 8.270 nan 0.000 0.432 135 E N 0.236 120.519 120.200 0.139 0.000 2.077 135 E HA -0.182 4.159 4.350 -0.016 0.000 0.193 135 E C 2.055 178.837 176.600 0.305 0.000 0.989 135 E CA 1.443 57.995 56.400 0.253 0.000 0.800 135 E CB -0.090 29.838 29.700 0.381 0.000 0.746 135 E HN 0.402 nan 8.360 nan 0.000 0.452 136 I N 0.866 121.584 120.570 0.246 0.000 2.226 136 I HA -0.253 3.907 4.170 -0.016 0.000 0.245 136 I C 2.249 178.520 176.117 0.258 0.000 1.100 136 I CA 0.863 62.331 61.300 0.280 0.000 1.374 136 I CB -0.131 37.943 38.000 0.123 0.000 1.057 136 I HN -0.004 nan 8.210 nan 0.000 0.413 137 S N 0.643 116.421 115.700 0.131 0.000 2.423 137 S HA -0.109 4.351 4.470 -0.016 0.000 0.231 137 S C 1.834 176.445 174.600 0.018 0.000 1.014 137 S CA 0.832 59.076 58.200 0.074 0.000 0.965 137 S CB -0.228 62.991 63.200 0.031 0.000 0.785 137 S HN 0.293 nan 8.310 nan 0.000 0.495 138 L N 0.256 121.453 121.223 -0.043 0.000 2.109 138 L HA 0.178 4.509 4.340 -0.016 0.000 0.207 138 L C 1.363 177.999 176.870 -0.389 0.000 1.086 138 L CA 1.803 56.486 54.840 -0.261 0.000 0.760 138 L CB -0.452 41.352 42.059 -0.425 0.000 0.910 138 L HN 0.205 nan 8.230 nan 0.000 0.437 139 F N -2.247 117.679 119.950 -0.040 0.000 2.656 139 F HA 0.250 4.767 4.527 -0.016 0.000 0.291 139 F C 0.483 176.023 175.800 -0.433 0.000 1.122 139 F CA -0.211 57.645 58.000 -0.239 0.000 1.427 139 F CB 0.021 38.840 39.000 -0.302 0.000 1.125 139 F HN -0.194 nan 8.300 nan 0.000 0.583 140 F N 0.180 120.200 119.950 0.117 0.000 2.546 140 F HA 0.451 4.968 4.527 -0.017 0.000 0.320 140 F C 0.089 175.887 175.800 -0.003 0.000 1.076 140 F CA -1.350 56.676 58.000 0.044 0.000 0.928 140 F CB 1.374 40.385 39.000 0.018 0.000 1.189 140 F HN -0.465 nan 8.300 nan 0.000 0.465 141 K N 2.756 123.259 120.400 0.172 0.000 2.098 141 K HA 0.307 4.617 4.320 -0.016 0.000 0.258 141 K C -1.958 174.676 176.600 0.056 0.000 0.973 141 K CA -1.569 54.765 56.287 0.079 0.000 0.898 141 K CB 1.239 33.765 32.500 0.045 0.000 1.057 141 K HN 0.201 nan 8.250 nan 0.000 0.447 142 P HA -0.266 nan 4.420 nan 0.000 0.217 142 P C 0.758 178.005 177.300 -0.089 0.000 1.151 142 P CA 1.351 64.432 63.100 -0.033 0.000 0.849 142 P CB 0.168 31.857 31.700 -0.018 0.000 0.787 143 E N 0.244 120.411 120.200 -0.055 0.000 2.478 143 E HA -0.167 4.173 4.350 -0.016 0.000 0.198 143 E C 0.882 177.363 176.600 -0.197 0.000 1.046 143 E CA 1.002 57.360 56.400 -0.070 0.000 0.870 143 E CB -0.676 29.034 29.700 0.017 0.000 0.818 143 E HN 0.430 nan 8.360 nan 0.000 0.527 144 E N 0.691 120.764 120.200 -0.211 0.000 2.474 144 E HA 0.231 4.572 4.350 -0.016 0.000 0.195 144 E C 0.044 176.217 176.600 -0.712 0.000 1.039 144 E CA -0.096 56.145 56.400 -0.265 0.000 0.881 144 E CB 0.412 30.215 29.700 0.172 0.000 0.970 144 E HN 0.205 nan 8.360 nan 0.000 0.486 145 L N 1.193 121.935 121.223 -0.803 0.000 2.333 145 L HA 0.463 4.793 4.340 -0.016 0.000 0.280 145 L C -0.725 175.694 176.870 -0.752 0.000 1.004 145 L CA -0.831 53.593 54.840 -0.694 0.000 0.820 145 L CB 0.810 42.649 42.059 -0.366 0.000 1.247 145 L HN -0.096 nan 8.230 nan 0.000 0.416 146 F N 0.527 120.506 119.950 0.049 0.000 2.538 146 F HA 0.471 4.988 4.527 -0.017 0.000 0.325 146 F C 0.188 176.079 175.800 0.152 0.000 1.066 146 F CA -0.864 57.209 58.000 0.122 0.000 0.946 146 F CB 1.680 40.782 39.000 0.170 0.000 1.199 146 F HN 0.379 nan 8.300 nan 0.000 0.473 147 E N 2.209 122.614 120.200 0.341 0.000 2.145 147 E HA 0.426 4.766 4.350 -0.016 0.000 0.262 147 E C -1.838 174.911 176.600 0.249 0.000 0.883 147 E CA -0.505 55.998 56.400 0.171 0.000 0.748 147 E CB 1.040 30.795 29.700 0.092 0.000 1.140 147 E HN 0.605 nan 8.360 nan 0.000 0.417 148 Y N 1.730 122.078 120.300 0.080 0.000 2.638 148 Y HA 0.658 5.198 4.550 -0.016 0.000 0.335 148 Y C -2.993 172.942 175.900 0.059 0.000 1.155 148 Y CA -2.591 55.545 58.100 0.061 0.000 1.046 148 Y CB 0.861 39.347 38.460 0.044 0.000 1.303 148 Y HN 0.198 nan 8.280 nan 0.000 0.460 149 P HA 0.372 nan 4.420 nan 0.000 0.292 149 P C -0.891 176.493 177.300 0.139 0.000 1.287 149 P CA -0.367 62.778 63.100 0.075 0.000 0.800 149 P CB 1.767 33.551 31.700 0.141 0.000 0.945 150 R N 1.771 122.293 120.500 0.037 0.000 2.532 150 R HA 0.410 4.741 4.340 -0.016 0.000 0.272 150 R C 1.615 177.999 176.300 0.139 0.000 1.032 150 R CA -0.264 55.899 56.100 0.104 0.000 1.089 150 R CB 1.011 31.330 30.300 0.032 0.000 1.098 150 R HN 0.554 nan 8.270 nan 0.000 0.526 151 A N 1.940 124.850 122.820 0.150 0.000 1.881 151 A HA -0.270 4.040 4.320 -0.016 0.000 0.219 151 A C 1.646 179.340 177.584 0.185 0.000 1.215 151 A CA 2.618 54.766 52.037 0.185 0.000 0.648 151 A CB -0.652 18.435 19.000 0.146 0.000 0.832 151 A HN 0.734 nan 8.150 nan 0.000 0.455 152 A N -1.180 121.654 122.820 0.024 0.000 2.278 152 A HA 0.191 4.501 4.320 -0.016 0.000 0.212 152 A C 1.271 178.711 177.584 -0.240 0.000 1.213 152 A CA 0.970 52.855 52.037 -0.253 0.000 0.840 152 A CB -0.447 18.431 19.000 -0.203 0.000 0.866 152 A HN 0.450 nan 8.150 nan 0.000 0.489 153 D N 0.609 121.019 120.400 0.016 0.000 2.133 153 D HA -0.230 4.401 4.640 -0.016 0.000 0.195 153 D C 1.879 178.239 176.300 0.101 0.000 0.997 153 D CA 1.694 55.771 54.000 0.128 0.000 0.840 153 D CB -0.428 40.442 40.800 0.116 0.000 0.947 153 D HN 0.902 nan 8.370 nan 0.000 0.452 154 W N 0.476 121.849 121.300 0.122 0.000 2.350 154 W HA -0.187 4.465 4.660 -0.013 0.000 0.289 154 W C 1.894 178.426 176.519 0.022 0.000 1.215 154 W CA 0.060 57.444 57.345 0.065 0.000 1.236 154 W CB -1.485 28.001 29.460 0.043 0.000 1.130 154 W HN -0.057 nan 8.180 nan 0.000 0.541 155 F N 1.720 121.063 119.950 -1.012 0.000 2.171 155 F HA -0.204 4.313 4.527 -0.016 0.000 0.300 155 F C 1.792 177.194 175.800 -0.664 0.000 1.090 155 F CA 1.668 59.011 58.000 -1.096 0.000 1.293 155 F CB -0.658 37.387 39.000 -1.592 0.000 1.013 155 F HN -0.246 nan 8.300 nan 0.000 0.486 156 Y N 0.424 120.703 120.300 -0.034 0.000 2.490 156 Y HA 0.172 4.713 4.550 -0.015 0.000 0.281 156 Y C 0.621 176.497 175.900 -0.041 0.000 1.174 156 Y CA -0.365 57.725 58.100 -0.015 0.000 1.295 156 Y CB -0.956 37.519 38.460 0.024 0.000 1.062 156 Y HN -0.228 nan 8.280 nan 0.000 0.522 157 K N 2.090 122.522 120.400 0.054 0.000 2.473 157 K HA -0.053 4.257 4.320 -0.016 0.000 0.277 157 K C 0.188 176.798 176.600 0.018 0.000 1.052 157 K CA 0.551 56.870 56.287 0.053 0.000 1.114 157 K CB 0.368 32.905 32.500 0.061 0.000 0.869 157 K HN 0.267 nan 8.250 nan 0.000 0.481 158 K N 0.000 120.417 120.400 0.028 0.000 2.780 158 K HA 0.000 4.310 4.320 -0.016 0.000 0.191 158 K CA 0.000 56.295 56.287 0.014 0.000 0.838 158 K CB 0.000 32.511 32.500 0.019 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543