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 1ytl_1_B DATA FIRST_RESID 17 DATA SEQUENCE KMATLLEKGK PVANMIKKAK RPLLIVGPDM TDEMFERVKK FVEKDITVVA DATA SEQUENCE TGSAITRFID AGLGEKVNYA VLHELTQFLL DPDWKGFDGQ GNYDLVLMLG DATA SEQUENCE SIYYHGSQML AAIKNFAPHI RALAIDRYYH PNADMSFGNL WKKEEDYLKL DATA SEQUENCE LDEILAEL 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.627 176.600 0.045 0.000 0.988 17 K CA 0.000 56.308 56.287 0.035 0.000 0.838 17 K CB 0.000 32.525 32.500 0.041 0.000 1.064 18 M N 1.261 120.909 119.600 0.081 0.000 2.116 18 M HA 0.701 5.182 4.480 0.001 0.000 0.235 18 M C 1.140 177.516 176.300 0.127 0.000 1.193 18 M CA -0.469 54.893 55.300 0.104 0.000 0.959 18 M CB 1.120 33.828 32.600 0.180 0.000 1.313 18 M HN 0.956 nan 8.290 nan 0.000 0.530 19 A N 0.796 123.693 122.820 0.129 0.000 2.524 19 A HA 0.237 4.558 4.320 0.001 0.000 0.250 19 A C 0.004 177.740 177.584 0.253 0.000 1.078 19 A CA -0.226 51.884 52.037 0.122 0.000 0.761 19 A CB -0.725 18.263 19.000 -0.020 0.000 1.012 19 A HN 0.720 nan 8.150 nan 0.000 0.500 20 T N 3.547 118.199 114.554 0.163 0.000 2.908 20 T HA 0.097 4.447 4.350 0.001 0.000 0.301 20 T C 0.540 175.373 174.700 0.221 0.000 1.019 20 T CA 0.108 62.303 62.100 0.159 0.000 1.152 20 T CB 0.076 69.005 68.868 0.102 0.000 0.966 20 T HN 0.501 nan 8.240 nan 0.000 0.540 21 L N 4.411 125.755 121.223 0.202 0.000 2.477 21 L HA 0.200 4.541 4.340 0.001 0.000 0.272 21 L C -0.244 176.749 176.870 0.205 0.000 1.157 21 L CA -0.105 54.863 54.840 0.214 0.000 0.889 21 L CB 0.105 42.227 42.059 0.103 0.000 1.158 21 L HN 0.569 nan 8.230 nan 0.000 0.473 22 L N 6.061 127.456 121.223 0.286 0.000 2.265 22 L HA 0.198 4.538 4.340 0.001 0.000 0.288 22 L C 0.928 178.001 176.870 0.339 0.000 1.058 22 L CA -0.039 54.999 54.840 0.330 0.000 0.809 22 L CB 1.157 43.469 42.059 0.422 0.000 1.179 22 L HN 0.652 nan 8.230 nan 0.000 0.429 23 E N 2.233 122.552 120.200 0.198 0.000 2.473 23 E HA 0.147 4.497 4.350 0.001 0.000 0.204 23 E C -0.331 176.295 176.600 0.043 0.000 0.994 23 E CA 0.166 56.623 56.400 0.094 0.000 0.945 23 E CB 0.730 30.465 29.700 0.059 0.000 0.990 23 E HN 0.455 nan 8.360 nan 0.000 0.493 24 K N -0.436 120.030 120.400 0.110 0.000 2.435 24 K HA 0.349 4.669 4.320 0.001 0.000 0.251 24 K C 0.543 177.248 176.600 0.175 0.000 0.954 24 K CA -0.490 55.845 56.287 0.079 0.000 0.820 24 K CB 1.909 34.448 32.500 0.064 0.000 1.292 24 K HN -0.015 nan 8.250 nan 0.000 0.436 25 G N 0.833 109.706 108.800 0.123 0.000 2.453 25 G HA2 -0.167 3.794 3.960 0.001 0.000 0.215 25 G HA3 -0.167 3.794 3.960 0.001 0.000 0.215 25 G C 1.332 176.334 174.900 0.169 0.000 1.147 25 G CA 0.394 45.617 45.100 0.205 0.000 0.802 25 G HN 0.492 nan 8.290 nan 0.000 0.535 26 K N 0.992 121.457 120.400 0.107 0.000 2.009 26 K HA -0.099 4.221 4.320 0.001 0.000 0.210 26 K C -0.076 176.579 176.600 0.091 0.000 1.049 26 K CA 1.534 57.871 56.287 0.083 0.000 0.929 26 K CB -0.897 31.636 32.500 0.055 0.000 0.714 26 K HN 0.165 nan 8.250 nan 0.000 0.440 27 P HA -0.158 nan 4.420 nan 0.000 0.216 27 P C 1.517 178.873 177.300 0.094 0.000 1.154 27 P CA 1.134 64.289 63.100 0.092 0.000 0.865 27 P CB 0.014 31.775 31.700 0.102 0.000 0.789 28 V N -0.023 119.966 119.914 0.124 0.000 2.358 28 V HA -0.244 3.877 4.120 0.001 0.000 0.246 28 V C 2.491 178.648 176.094 0.104 0.000 1.047 28 V CA 2.162 64.523 62.300 0.102 0.000 1.035 28 V CB -1.816 30.078 31.823 0.118 0.000 0.658 28 V HN 0.111 nan 8.190 nan 0.000 0.452 29 A N 0.563 123.457 122.820 0.123 0.000 1.908 29 A HA -0.246 4.074 4.320 0.001 0.000 0.218 29 A C 2.082 179.714 177.584 0.080 0.000 1.181 29 A CA 2.144 54.246 52.037 0.110 0.000 0.627 29 A CB -0.695 18.361 19.000 0.093 0.000 0.818 29 A HN 0.584 nan 8.150 nan 0.000 0.445 30 N N -0.439 118.302 118.700 0.069 0.000 2.166 30 N HA -0.096 4.644 4.740 0.001 0.000 0.186 30 N C 1.729 177.269 175.510 0.050 0.000 1.019 30 N CA 1.607 54.689 53.050 0.054 0.000 0.856 30 N CB -0.427 38.089 38.487 0.049 0.000 0.993 30 N HN 0.560 nan 8.380 nan 0.000 0.426 31 M N 0.100 119.732 119.600 0.052 0.000 2.175 31 M HA -0.024 4.457 4.480 0.001 0.000 0.264 31 M C 1.897 178.225 176.300 0.046 0.000 1.063 31 M CA 0.988 56.314 55.300 0.043 0.000 1.119 31 M CB -0.164 32.458 32.600 0.035 0.000 1.377 31 M HN 0.057 nan 8.290 nan 0.000 0.415 32 I N 0.253 120.857 120.570 0.057 0.000 2.142 32 I HA -0.329 3.841 4.170 0.001 0.000 0.240 32 I C 2.260 178.415 176.117 0.062 0.000 1.078 32 I CA 1.535 62.874 61.300 0.065 0.000 1.343 32 I CB -0.376 37.680 38.000 0.093 0.000 1.046 32 I HN 0.240 nan 8.210 nan 0.000 0.405 33 K N 0.616 121.052 120.400 0.059 0.000 2.063 33 K HA -0.223 4.098 4.320 0.001 0.000 0.208 33 K C 2.206 178.831 176.600 0.042 0.000 1.048 33 K CA 1.304 57.620 56.287 0.049 0.000 0.928 33 K CB -0.168 32.358 32.500 0.043 0.000 0.713 33 K HN 0.175 nan 8.250 nan 0.000 0.442 34 K N 1.071 121.495 120.400 0.040 0.000 2.155 34 K HA 0.004 4.324 4.320 0.001 0.000 0.203 34 K C 0.336 176.957 176.600 0.036 0.000 1.052 34 K CA 0.399 56.707 56.287 0.034 0.000 0.948 34 K CB 0.030 32.549 32.500 0.032 0.000 0.728 34 K HN 0.121 nan 8.250 nan 0.000 0.448 35 A N 1.976 124.822 122.820 0.043 0.000 2.498 35 A HA -0.024 4.297 4.320 0.001 0.000 0.239 35 A C 1.020 178.632 177.584 0.047 0.000 1.068 35 A CA 0.229 52.295 52.037 0.049 0.000 0.766 35 A CB 0.395 19.432 19.000 0.062 0.000 1.003 35 A HN 0.469 nan 8.150 nan 0.000 0.497 36 K N 1.233 121.657 120.400 0.040 0.000 2.062 36 K HA -0.023 4.298 4.320 0.001 0.000 0.205 36 K C 0.455 177.078 176.600 0.038 0.000 1.051 36 K CA 1.385 57.688 56.287 0.026 0.000 0.941 36 K CB 0.057 32.561 32.500 0.007 0.000 0.719 36 K HN 0.612 nan 8.250 nan 0.000 0.440 37 R N 1.597 122.137 120.500 0.068 0.000 2.855 37 R HA 0.291 4.631 4.340 0.001 0.000 0.261 37 R C -2.737 173.715 176.300 0.253 0.000 1.826 37 R CA -1.867 54.311 56.100 0.130 0.000 1.435 37 R CB 1.819 32.126 30.300 0.012 0.000 1.383 37 R HN 0.240 nan 8.270 nan 0.000 0.583 38 P HA 0.069 nan 4.420 nan 0.000 0.275 38 P C -0.930 176.437 177.300 0.112 0.000 1.227 38 P CA -0.439 62.744 63.100 0.138 0.000 0.781 38 P CB 1.260 33.009 31.700 0.081 0.000 0.906 39 L N 4.288 125.514 121.223 0.004 0.000 2.381 39 L HA 0.496 4.837 4.340 0.001 0.000 0.274 39 L C -1.317 175.467 176.870 -0.144 0.000 0.988 39 L CA -0.958 53.768 54.840 -0.190 0.000 0.824 39 L CB 1.687 43.494 42.059 -0.421 0.000 1.263 39 L HN 0.144 nan 8.230 nan 0.000 0.410 40 L N 6.602 127.725 121.223 -0.166 0.000 2.276 40 L HA 0.577 4.917 4.340 0.001 0.000 0.286 40 L C -0.835 175.943 176.870 -0.153 0.000 1.024 40 L CA -0.023 54.706 54.840 -0.184 0.000 0.826 40 L CB 0.703 42.615 42.059 -0.246 0.000 1.211 40 L HN 0.525 nan 8.230 nan 0.000 0.422 41 I N 5.961 126.456 120.570 -0.125 0.000 2.352 41 I HA 0.307 4.478 4.170 0.001 0.000 0.290 41 I C -0.535 175.558 176.117 -0.041 0.000 1.036 41 I CA -0.645 60.603 61.300 -0.087 0.000 1.336 41 I CB 1.220 39.171 38.000 -0.081 0.000 1.407 41 I HN 0.251 nan 8.210 nan 0.000 0.497 42 V N 6.066 125.991 119.914 0.019 0.000 2.350 42 V HA 0.534 4.655 4.120 0.001 0.000 0.285 42 V C 0.666 176.842 176.094 0.136 0.000 1.014 42 V CA -0.442 61.934 62.300 0.126 0.000 0.831 42 V CB 1.202 33.211 31.823 0.310 0.000 1.000 42 V HN 0.926 nan 8.190 nan 0.000 0.433 43 G N 4.806 113.675 108.800 0.114 0.000 2.557 43 G HA2 0.543 4.504 3.960 0.001 0.000 0.302 43 G HA3 0.543 4.504 3.960 0.001 0.000 0.302 43 G C -1.567 173.410 174.900 0.128 0.000 1.311 43 G CA -1.213 43.952 45.100 0.108 0.000 1.030 43 G HN 0.505 nan 8.290 nan 0.000 0.509 44 P HA 0.046 nan 4.420 nan 0.000 0.237 44 P C -0.209 177.144 177.300 0.087 0.000 1.178 44 P CA 0.624 63.776 63.100 0.086 0.000 0.766 44 P CB 0.407 32.157 31.700 0.083 0.000 0.876 45 D N 1.069 121.544 120.400 0.124 0.000 2.767 45 D HA 0.254 4.894 4.640 0.001 0.000 0.241 45 D C 0.269 176.665 176.300 0.160 0.000 1.187 45 D CA 0.288 54.376 54.000 0.146 0.000 0.999 45 D CB 0.136 41.049 40.800 0.189 0.000 1.042 45 D HN 0.236 nan 8.370 nan 0.000 0.510 46 M N 0.852 120.529 119.600 0.129 0.000 2.259 46 M HA 0.150 4.630 4.480 0.001 0.000 0.304 46 M C 0.488 176.860 176.300 0.119 0.000 1.019 46 M CA -0.696 54.695 55.300 0.151 0.000 0.922 46 M CB 2.455 35.149 32.600 0.157 0.000 1.600 46 M HN -0.014 nan 8.290 nan 0.000 0.433 47 T N -2.055 112.586 114.554 0.145 0.000 2.766 47 T HA 0.127 4.477 4.350 0.001 0.000 0.295 47 T C 0.616 175.395 174.700 0.131 0.000 1.024 47 T CA -0.452 61.721 62.100 0.122 0.000 1.018 47 T CB 0.734 69.682 68.868 0.134 0.000 1.002 47 T HN 0.571 nan 8.240 nan 0.000 0.532 48 D N 0.202 120.665 120.400 0.104 0.000 2.123 48 D HA -0.092 4.549 4.640 0.001 0.000 0.196 48 D C 1.958 178.344 176.300 0.142 0.000 0.992 48 D CA 1.475 55.547 54.000 0.120 0.000 0.833 48 D CB -0.353 40.496 40.800 0.082 0.000 0.954 48 D HN 0.830 nan 8.370 nan 0.000 0.455 49 E N -0.112 120.156 120.200 0.113 0.000 2.085 49 E HA -0.129 4.221 4.350 0.001 0.000 0.194 49 E C 2.172 178.835 176.600 0.105 0.000 0.994 49 E CA 0.899 57.355 56.400 0.094 0.000 0.801 49 E CB -0.066 29.683 29.700 0.082 0.000 0.743 49 E HN 0.225 nan 8.360 nan 0.000 0.453 50 M N -0.828 118.867 119.600 0.157 0.000 2.080 50 M HA -0.139 4.341 4.480 0.001 0.000 0.260 50 M C 1.944 178.358 176.300 0.191 0.000 1.068 50 M CA 1.340 56.755 55.300 0.190 0.000 1.109 50 M CB -0.325 32.441 32.600 0.277 0.000 1.342 50 M HN 0.183 nan 8.290 nan 0.000 0.405 51 F N 1.566 121.540 119.950 0.041 0.000 2.171 51 F HA -0.251 4.275 4.527 -0.001 0.000 0.300 51 F C 2.355 178.144 175.800 -0.018 0.000 1.090 51 F CA 2.078 60.067 58.000 -0.019 0.000 1.293 51 F CB -0.489 38.464 39.000 -0.079 0.000 1.013 51 F HN 0.316 nan 8.300 nan 0.000 0.486 52 E N 0.029 120.193 120.200 -0.061 0.000 2.097 52 E HA -0.303 4.048 4.350 0.001 0.000 0.196 52 E C 2.159 178.665 176.600 -0.157 0.000 1.000 52 E CA 1.679 57.994 56.400 -0.141 0.000 0.804 52 E CB -0.244 29.433 29.700 -0.039 0.000 0.740 52 E HN 0.254 nan 8.360 nan 0.000 0.454 53 R N 0.507 120.962 120.500 -0.075 0.000 2.062 53 R HA -0.008 4.333 4.340 0.001 0.000 0.231 53 R C 2.516 178.827 176.300 0.019 0.000 1.136 53 R CA 1.283 57.351 56.100 -0.053 0.000 0.948 53 R CB -0.972 29.336 30.300 0.014 0.000 0.845 53 R HN 0.109 nan 8.270 nan 0.000 0.430 54 V N 1.475 121.452 119.914 0.104 0.000 2.317 54 V HA -0.336 3.785 4.120 0.001 0.000 0.251 54 V C 2.021 178.163 176.094 0.080 0.000 1.065 54 V CA 1.909 64.345 62.300 0.228 0.000 1.049 54 V CB -0.411 31.534 31.823 0.204 0.000 0.651 54 V HN 0.336 nan 8.190 nan 0.000 0.450 55 K N -0.370 119.847 120.400 -0.305 0.000 2.147 55 K HA -0.187 4.133 4.320 0.001 0.000 0.205 55 K C 2.212 178.769 176.600 -0.072 0.000 1.049 55 K CA 1.308 57.448 56.287 -0.245 0.000 0.936 55 K CB -0.179 32.049 32.500 -0.453 0.000 0.722 55 K HN 0.466 nan 8.250 nan 0.000 0.446 56 K N -0.123 120.209 120.400 -0.114 0.000 2.097 56 K HA -0.093 4.227 4.320 0.001 0.000 0.205 56 K C 1.863 178.377 176.600 -0.143 0.000 1.050 56 K CA 1.196 57.392 56.287 -0.152 0.000 0.938 56 K CB -0.142 32.215 32.500 -0.238 0.000 0.718 56 K HN 0.021 nan 8.250 nan 0.000 0.442 57 F N 0.976 120.922 119.950 -0.006 0.000 2.161 57 F HA -0.234 4.294 4.527 0.001 0.000 0.300 57 F C 2.240 178.051 175.800 0.018 0.000 1.089 57 F CA 0.952 58.962 58.000 0.016 0.000 1.282 57 F CB -0.756 38.267 39.000 0.038 0.000 1.010 57 F HN -0.228 nan 8.300 nan 0.000 0.485 58 V N 0.096 120.131 119.914 0.202 0.000 2.380 58 V HA -0.316 3.804 4.120 0.001 0.000 0.251 58 V C 1.925 178.058 176.094 0.066 0.000 1.063 58 V CA 2.203 64.574 62.300 0.118 0.000 1.055 58 V CB -0.747 31.155 31.823 0.131 0.000 0.657 58 V HN 0.393 nan 8.190 nan 0.000 0.455 59 E N -0.416 119.808 120.200 0.041 0.000 2.347 59 E HA -0.056 4.294 4.350 0.001 0.000 0.196 59 E C 0.665 177.275 176.600 0.017 0.000 1.008 59 E CA 0.293 56.701 56.400 0.014 0.000 0.852 59 E CB 0.077 29.768 29.700 -0.016 0.000 0.783 59 E HN 0.469 nan 8.360 nan 0.000 0.505 60 K N 1.800 122.223 120.400 0.039 0.000 2.098 60 K HA 0.049 4.370 4.320 0.001 0.000 0.244 60 K C 0.093 176.732 176.600 0.064 0.000 1.014 60 K CA -0.369 55.947 56.287 0.049 0.000 0.917 60 K CB 0.369 32.919 32.500 0.083 0.000 1.072 60 K HN 0.001 nan 8.250 nan 0.000 0.477 61 D N 1.583 122.019 120.400 0.060 0.000 2.558 61 D HA 0.168 4.808 4.640 0.001 0.000 0.221 61 D C -0.279 176.066 176.300 0.075 0.000 1.143 61 D CA -0.092 53.943 54.000 0.058 0.000 1.010 61 D CB -0.459 40.367 40.800 0.043 0.000 1.068 61 D HN 0.393 nan 8.370 nan 0.000 0.511 62 I N 0.366 120.983 120.570 0.078 0.000 2.827 62 I HA 0.207 4.377 4.170 0.001 0.000 0.298 62 I C -0.849 175.293 176.117 0.040 0.000 1.235 62 I CA -0.516 60.828 61.300 0.073 0.000 1.021 62 I CB 2.385 40.443 38.000 0.096 0.000 1.259 62 I HN -0.049 nan 8.210 nan 0.000 0.427 63 T N 5.501 120.068 114.554 0.020 0.000 2.832 63 T HA 0.423 4.773 4.350 0.001 0.000 0.296 63 T C -0.483 174.135 174.700 -0.137 0.000 0.968 63 T CA -0.256 61.819 62.100 -0.041 0.000 1.107 63 T CB 1.076 69.935 68.868 -0.015 0.000 0.916 63 T HN 0.263 nan 8.240 nan 0.000 0.517 64 V N 3.986 123.794 119.914 -0.176 0.000 2.495 64 V HA 0.581 4.701 4.120 0.001 0.000 0.298 64 V C -0.262 175.615 176.094 -0.362 0.000 1.031 64 V CA -0.764 61.402 62.300 -0.224 0.000 0.871 64 V CB 1.890 33.609 31.823 -0.174 0.000 0.988 64 V HN 0.636 nan 8.190 nan 0.000 0.432 65 V N 4.655 124.365 119.914 -0.341 0.000 2.483 65 V HA 0.869 4.990 4.120 0.001 0.000 0.297 65 V C 0.170 176.123 176.094 -0.236 0.000 1.027 65 V CA -0.299 61.767 62.300 -0.390 0.000 0.855 65 V CB 1.674 33.257 31.823 -0.399 0.000 0.995 65 V HN 1.084 nan 8.190 nan 0.000 0.424 66 A N 4.751 127.441 122.820 -0.217 0.000 2.309 66 A HA 0.823 5.144 4.320 0.001 0.000 0.298 66 A C 0.266 177.831 177.584 -0.031 0.000 1.165 66 A CA 0.116 52.156 52.037 0.005 0.000 0.821 66 A CB 0.916 20.009 19.000 0.155 0.000 1.102 66 A HN 1.214 nan 8.150 nan 0.000 0.500 67 T N 0.062 114.615 114.554 -0.001 0.000 2.912 67 T HA 0.699 5.049 4.350 0.001 0.000 0.288 67 T C 0.817 175.557 174.700 0.068 0.000 1.030 67 T CA 0.371 62.407 62.100 -0.106 0.000 1.020 67 T CB 1.178 69.978 68.868 -0.113 0.000 1.056 67 T HN 2.516 nan 8.240 nan 0.000 0.480 68 G N 1.910 110.766 108.800 0.094 0.000 2.614 68 G HA2 -0.387 3.573 3.960 0.001 0.000 0.303 68 G HA3 -0.387 3.573 3.960 0.001 0.000 0.303 68 G C 1.224 176.259 174.900 0.225 0.000 1.270 68 G CA 1.155 46.361 45.100 0.177 0.000 0.988 68 G HN 1.801 nan 8.290 nan 0.000 0.551 69 S N 0.459 116.239 115.700 0.133 0.000 2.440 69 S HA 0.028 4.499 4.470 0.001 0.000 0.238 69 S C 2.743 177.392 174.600 0.081 0.000 1.010 69 S CA 2.063 60.315 58.200 0.087 0.000 0.972 69 S CB -0.714 62.514 63.200 0.048 0.000 0.774 69 S HN 1.962 nan 8.310 nan 0.000 0.501 70 A N 1.260 124.157 122.820 0.128 0.000 1.948 70 A HA -0.081 4.239 4.320 0.001 0.000 0.220 70 A C 2.053 179.814 177.584 0.295 0.000 1.177 70 A CA 1.640 53.773 52.037 0.160 0.000 0.636 70 A CB -0.827 18.332 19.000 0.266 0.000 0.815 70 A HN 0.609 nan 8.150 nan 0.000 0.449 71 I N 0.297 121.067 120.570 0.334 0.000 2.208 71 I HA -0.206 3.964 4.170 0.001 0.000 0.245 71 I C 2.377 178.617 176.117 0.205 0.000 1.097 71 I CA 2.389 63.892 61.300 0.339 0.000 1.363 71 I CB -0.836 37.312 38.000 0.247 0.000 1.051 71 I HN 0.356 nan 8.210 nan 0.000 0.413 72 T N 0.620 115.223 114.554 0.081 0.000 2.699 72 T HA -0.222 4.128 4.350 0.001 0.000 0.268 72 T C 2.103 176.771 174.700 -0.054 0.000 1.036 72 T CA 1.558 63.661 62.100 0.005 0.000 1.147 72 T CB -0.303 68.550 68.868 -0.024 0.000 0.862 72 T HN 0.378 nan 8.240 nan 0.000 0.446 73 R N -0.198 120.183 120.500 -0.198 0.000 2.075 73 R HA -0.008 4.333 4.340 0.001 0.000 0.232 73 R C 2.272 178.418 176.300 -0.258 0.000 1.126 73 R CA 1.310 57.076 56.100 -0.557 0.000 0.963 73 R CB -0.486 29.021 30.300 -1.321 0.000 0.858 73 R HN 0.381 nan 8.270 nan 0.000 0.435 74 F N 0.857 120.868 119.950 0.101 0.000 2.134 74 F HA -0.171 4.358 4.527 0.002 0.000 0.299 74 F C 2.270 178.154 175.800 0.141 0.000 1.097 74 F CA 1.175 59.329 58.000 0.256 0.000 1.264 74 F CB -0.417 38.702 39.000 0.198 0.000 1.001 74 F HN -0.051 nan 8.300 nan 0.000 0.479 75 I N -0.010 120.706 120.570 0.242 0.000 2.142 75 I HA -0.317 3.853 4.170 0.001 0.000 0.240 75 I C 2.183 178.357 176.117 0.095 0.000 1.078 75 I CA 1.982 63.362 61.300 0.133 0.000 1.343 75 I CB -0.588 37.456 38.000 0.072 0.000 1.046 75 I HN 0.090 nan 8.210 nan 0.000 0.405 76 D N 1.012 121.449 120.400 0.061 0.000 2.190 76 D HA -0.192 4.448 4.640 0.001 0.000 0.200 76 D C 1.922 178.272 176.300 0.083 0.000 0.992 76 D CA 1.312 55.339 54.000 0.045 0.000 0.854 76 D CB 0.107 40.907 40.800 -0.001 0.000 0.936 76 D HN 0.352 nan 8.370 nan 0.000 0.462 77 A N -0.926 121.979 122.820 0.142 0.000 2.238 77 A HA 0.435 4.755 4.320 0.001 0.000 0.208 77 A C 1.840 179.502 177.584 0.130 0.000 1.177 77 A CA 0.828 52.966 52.037 0.167 0.000 0.804 77 A CB -0.495 18.667 19.000 0.271 0.000 0.823 77 A HN 0.456 nan 8.150 nan 0.000 0.482 78 G N -1.773 107.099 108.800 0.119 0.000 2.143 78 G HA2 -0.195 3.765 3.960 0.001 0.000 0.248 78 G HA3 -0.195 3.765 3.960 0.001 0.000 0.248 78 G C 0.330 175.298 174.900 0.112 0.000 0.991 78 G CA 0.462 45.619 45.100 0.095 0.000 0.689 78 G HN 0.420 nan 8.290 nan 0.000 0.522 79 L N 0.956 122.284 121.223 0.175 0.000 2.728 79 L HA 0.388 4.729 4.340 0.001 0.000 0.238 79 L C 2.507 179.480 176.870 0.172 0.000 1.143 79 L CA 1.104 56.065 54.840 0.201 0.000 0.937 79 L CB -0.246 42.023 42.059 0.351 0.000 1.225 79 L HN 0.245 nan 8.230 nan 0.000 0.507 80 G N -0.307 108.579 108.800 0.143 0.000 2.440 80 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 80 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 80 G C 1.246 176.166 174.900 0.034 0.000 1.154 80 G CA 0.381 45.536 45.100 0.093 0.000 0.767 80 G HN 0.474 nan 8.290 nan 0.000 0.552 81 E N -0.113 120.107 120.200 0.033 0.000 2.494 81 E HA 0.078 4.428 4.350 0.001 0.000 0.193 81 E C 1.475 178.076 176.600 0.001 0.000 1.074 81 E CA 0.132 56.541 56.400 0.015 0.000 0.867 81 E CB 0.193 29.905 29.700 0.020 0.000 0.924 81 E HN 0.422 nan 8.360 nan 0.000 0.502 82 K N 0.342 120.740 120.400 -0.004 0.000 2.373 82 K HA 0.101 4.421 4.320 0.001 0.000 0.200 82 K C 0.388 176.934 176.600 -0.090 0.000 1.054 82 K CA 0.049 56.324 56.287 -0.020 0.000 1.065 82 K CB 1.413 33.924 32.500 0.018 0.000 0.886 82 K HN -0.046 nan 8.250 nan 0.000 0.546 83 V N -1.673 118.150 119.914 -0.152 0.000 3.074 83 V HA 0.500 4.620 4.120 0.001 0.000 0.314 83 V C -0.899 175.034 176.094 -0.269 0.000 1.117 83 V CA -1.280 60.841 62.300 -0.298 0.000 1.014 83 V CB 1.850 33.304 31.823 -0.614 0.000 1.057 83 V HN -0.042 nan 8.190 nan 0.000 0.438 84 N N 0.800 119.265 118.700 -0.391 0.000 2.476 84 N HA 0.461 5.201 4.740 0.001 0.000 0.275 84 N C -1.470 173.859 175.510 -0.301 0.000 1.190 84 N CA -0.107 52.664 53.050 -0.466 0.000 0.977 84 N CB 1.831 39.626 38.487 -1.153 0.000 1.200 84 N HN 0.952 nan 8.380 nan 0.000 0.515 85 Y N -0.290 119.855 120.300 -0.259 0.000 2.462 85 Y HA 0.633 5.183 4.550 0.000 0.000 0.346 85 Y C -1.242 174.684 175.900 0.044 0.000 0.976 85 Y CA -0.707 57.334 58.100 -0.099 0.000 1.044 85 Y CB 1.289 39.731 38.460 -0.030 0.000 1.230 85 Y HN 0.646 nan 8.280 nan 0.000 0.455 86 A N 3.636 125.908 122.820 -0.913 0.000 2.609 86 A HA 0.687 5.008 4.320 0.001 0.000 0.291 86 A C -2.021 175.054 177.584 -0.850 0.000 1.096 86 A CA -0.753 50.915 52.037 -0.614 0.000 0.684 86 A CB 1.116 20.095 19.000 -0.036 0.000 1.282 86 A HN 0.568 nan 8.150 nan 0.000 0.412 87 V N 2.124 121.716 119.914 -0.537 0.000 2.498 87 V HA 0.138 4.259 4.120 0.001 0.000 0.279 87 V C 1.528 177.332 176.094 -0.484 0.000 1.048 87 V CA -0.024 61.992 62.300 -0.473 0.000 0.967 87 V CB 1.214 32.739 31.823 -0.497 0.000 0.988 87 V HN 0.941 nan 8.190 nan 0.000 0.473 88 L N 5.218 126.233 121.223 -0.347 0.000 2.079 88 L HA -0.162 4.178 4.340 0.001 0.000 0.210 88 L C 2.352 179.070 176.870 -0.254 0.000 1.081 88 L CA 2.508 57.204 54.840 -0.240 0.000 0.752 88 L CB -0.755 41.221 42.059 -0.138 0.000 0.896 88 L HN 0.976 nan 8.230 nan 0.000 0.433 89 H N -2.321 116.608 119.070 -0.236 0.000 2.321 89 H HA -0.093 4.464 4.556 0.001 0.000 0.300 89 H C 1.906 177.029 175.328 -0.341 0.000 1.087 89 H CA 1.363 57.267 56.048 -0.239 0.000 1.319 89 H CB -0.627 29.023 29.762 -0.186 0.000 1.379 89 H HN 0.443 nan 8.280 nan 0.000 0.501 90 E N 0.567 120.410 120.200 -0.596 0.000 2.077 90 E HA -0.139 4.211 4.350 0.001 0.000 0.193 90 E C 2.108 178.002 176.600 -1.177 0.000 0.989 90 E CA 0.991 56.894 56.400 -0.829 0.000 0.800 90 E CB -0.100 29.138 29.700 -0.771 0.000 0.746 90 E HN 0.287 nan 8.360 nan 0.000 0.452 91 L N 1.279 122.054 121.223 -0.746 0.000 2.042 91 L HA -0.177 4.164 4.340 0.001 0.000 0.210 91 L C 2.173 178.786 176.870 -0.427 0.000 1.076 91 L CA 1.967 56.500 54.840 -0.512 0.000 0.749 91 L CB -0.859 41.077 42.059 -0.207 0.000 0.893 91 L HN 0.048 nan 8.230 nan 0.000 0.432 92 T N -0.839 113.515 114.554 -0.332 0.000 2.665 92 T HA -0.308 4.043 4.350 0.001 0.000 0.268 92 T C 1.765 176.314 174.700 -0.251 0.000 1.035 92 T CA 1.887 63.852 62.100 -0.224 0.000 1.151 92 T CB -0.262 68.512 68.868 -0.158 0.000 0.862 92 T HN 0.505 nan 8.240 nan 0.000 0.438 93 Q N -0.455 119.125 119.800 -0.367 0.000 2.050 93 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 93 Q C 2.020 177.852 176.000 -0.280 0.000 0.980 93 Q CA 1.472 57.086 55.803 -0.316 0.000 0.840 93 Q CB -0.183 28.334 28.738 -0.368 0.000 0.898 93 Q HN 0.444 nan 8.270 nan 0.000 0.424 94 F N 0.677 120.277 119.950 -0.583 0.000 2.102 94 F HA -0.197 4.330 4.527 0.001 0.000 0.298 94 F C 2.147 177.507 175.800 -0.732 0.000 1.105 94 F CA 0.856 58.176 58.000 -1.134 0.000 1.239 94 F CB -1.004 36.668 39.000 -2.213 0.000 0.991 94 F HN 0.108 nan 8.300 nan 0.000 0.474 95 L N -0.895 120.170 121.223 -0.264 0.000 2.042 95 L HA -0.238 4.103 4.340 0.001 0.000 0.210 95 L C 2.356 179.336 176.870 0.183 0.000 1.076 95 L CA 0.744 55.628 54.840 0.073 0.000 0.749 95 L CB -0.713 41.377 42.059 0.052 0.000 0.893 95 L HN 0.097 nan 8.230 nan 0.000 0.432 96 L N -0.558 120.713 121.223 0.080 0.000 2.275 96 L HA -0.103 4.237 4.340 0.001 0.000 0.215 96 L C 0.855 177.840 176.870 0.191 0.000 1.119 96 L CA 1.084 56.009 54.840 0.141 0.000 0.790 96 L CB -0.762 41.319 42.059 0.037 0.000 0.919 96 L HN 0.141 nan 8.230 nan 0.000 0.443 97 D N 0.477 120.954 120.400 0.128 0.000 2.342 97 D HA 0.035 4.676 4.640 0.001 0.000 0.260 97 D C -1.483 174.877 176.300 0.100 0.000 1.278 97 D CA -1.992 52.073 54.000 0.109 0.000 0.910 97 D CB 1.138 41.999 40.800 0.101 0.000 1.079 97 D HN 0.049 nan 8.370 nan 0.000 0.496 98 P HA -0.075 nan 4.420 nan 0.000 0.222 98 P C 0.324 177.534 177.300 -0.150 0.000 1.147 98 P CA 0.776 63.650 63.100 -0.378 0.000 0.790 98 P CB 0.512 31.936 31.700 -0.459 0.000 0.780 99 D N -1.933 118.445 120.400 -0.037 0.000 2.340 99 D HA -0.004 4.637 4.640 0.001 0.000 0.217 99 D C 0.190 176.516 176.300 0.044 0.000 1.081 99 D CA -0.307 53.681 54.000 -0.019 0.000 0.842 99 D CB -0.077 40.712 40.800 -0.018 0.000 0.934 99 D HN 0.137 nan 8.370 nan 0.000 0.511 100 W N 3.214 124.449 121.300 -0.109 0.000 2.223 100 W HA -0.040 4.620 4.660 0.000 0.000 0.334 100 W C 1.218 177.631 176.519 -0.177 0.000 1.334 100 W CA -0.599 56.667 57.345 -0.130 0.000 1.246 100 W CB 0.835 30.247 29.460 -0.080 0.000 1.184 100 W HN -0.180 nan 8.180 nan 0.000 0.563 101 K N 4.788 124.817 120.400 -0.618 0.000 2.487 101 K HA 0.404 4.724 4.320 0.001 0.000 0.192 101 K C 0.921 176.848 176.600 -1.122 0.000 1.027 101 K CA 0.589 56.456 56.287 -0.701 0.000 1.054 101 K CB -0.385 31.874 32.500 -0.403 0.000 0.824 101 K HN 0.751 nan 8.250 nan 0.000 0.510 102 G N 0.583 108.005 108.800 -2.296 0.000 2.750 102 G HA2 -0.292 3.669 3.960 0.001 0.000 0.228 102 G HA3 -0.292 3.669 3.960 0.001 0.000 0.228 102 G C 0.087 174.370 174.900 -1.028 0.000 1.367 102 G CA -0.126 43.758 45.100 -2.027 0.000 0.871 102 G HN 0.132 nan 8.290 nan 0.000 0.560 103 F N 1.079 120.908 119.950 -0.201 0.000 2.748 103 F HA 0.181 4.709 4.527 0.001 0.000 0.299 103 F C 2.193 177.958 175.800 -0.058 0.000 1.154 103 F CA 1.442 59.432 58.000 -0.017 0.000 1.446 103 F CB 0.211 39.268 39.000 0.094 0.000 1.112 103 F HN 0.504 nan 8.300 nan 0.000 0.584 104 D N -2.376 118.033 120.400 0.015 0.000 2.503 104 D HA 0.218 4.858 4.640 0.001 0.000 0.218 104 D C 1.769 178.005 176.300 -0.107 0.000 1.183 104 D CA 0.569 54.559 54.000 -0.016 0.000 0.827 104 D CB -0.126 40.682 40.800 0.013 0.000 1.034 104 D HN 0.165 nan 8.370 nan 0.000 0.510 105 G N 0.894 109.570 108.800 -0.206 0.000 2.184 105 G HA2 -0.394 3.567 3.960 0.001 0.000 0.264 105 G HA3 -0.394 3.567 3.960 0.001 0.000 0.264 105 G C 0.908 175.670 174.900 -0.229 0.000 0.975 105 G CA 0.567 45.535 45.100 -0.219 0.000 0.642 105 G HN 0.463 nan 8.290 nan 0.000 0.536 106 Q N 0.003 119.659 119.800 -0.240 0.000 2.319 106 Q HA 0.467 4.808 4.340 0.001 0.000 0.202 106 Q C 1.158 176.986 176.000 -0.287 0.000 0.896 106 Q CA 0.480 56.153 55.803 -0.216 0.000 0.942 106 Q CB 0.842 29.489 28.738 -0.152 0.000 1.083 106 Q HN 1.440 nan 8.270 nan 0.000 0.510 107 G N 0.675 109.220 108.800 -0.425 0.000 2.361 107 G HA2 -0.121 3.839 3.960 0.001 0.000 0.331 107 G HA3 -0.121 3.839 3.960 0.001 0.000 0.331 107 G C -1.449 173.013 174.900 -0.730 0.000 1.324 107 G CA -0.907 43.918 45.100 -0.457 0.000 0.984 107 G HN 0.049 nan 8.290 nan 0.000 0.586 108 N N -1.288 117.093 118.700 -0.531 0.000 2.418 108 N HA 0.648 5.388 4.740 0.001 0.000 0.283 108 N C -1.011 174.131 175.510 -0.612 0.000 1.267 108 N CA -0.328 52.437 53.050 -0.475 0.000 0.975 108 N CB 0.492 38.982 38.487 0.005 0.000 1.167 108 N HN 0.415 nan 8.380 nan 0.000 0.581 109 Y N 0.060 120.427 120.300 0.112 0.000 2.328 109 Y HA 0.188 4.739 4.550 0.001 0.000 0.337 109 Y C 0.921 176.888 175.900 0.110 0.000 0.966 109 Y CA -0.783 57.377 58.100 0.099 0.000 1.136 109 Y CB 1.301 39.842 38.460 0.134 0.000 1.170 109 Y HN 0.506 nan 8.280 nan 0.000 0.470 110 D N 1.466 121.972 120.400 0.177 0.000 2.234 110 D HA -0.062 4.579 4.640 0.001 0.000 0.205 110 D C 0.047 176.414 176.300 0.113 0.000 0.962 110 D CA 0.690 54.768 54.000 0.130 0.000 0.855 110 D CB 0.452 41.300 40.800 0.081 0.000 0.951 110 D HN 0.321 nan 8.370 nan 0.000 0.500 111 L N 1.050 122.348 121.223 0.125 0.000 2.349 111 L HA 0.429 4.770 4.340 0.001 0.000 0.278 111 L C -1.368 175.547 176.870 0.075 0.000 0.996 111 L CA -0.889 53.996 54.840 0.076 0.000 0.825 111 L CB 2.259 44.350 42.059 0.055 0.000 1.243 111 L HN -0.238 nan 8.230 nan 0.000 0.412 112 V N 6.302 126.235 119.914 0.031 0.000 2.417 112 V HA 0.520 4.640 4.120 0.001 0.000 0.291 112 V C -0.483 175.570 176.094 -0.067 0.000 1.024 112 V CA -0.461 61.834 62.300 -0.009 0.000 0.861 112 V CB 1.605 33.431 31.823 0.005 0.000 0.985 112 V HN 0.548 nan 8.190 nan 0.000 0.436 113 L N 5.979 127.141 121.223 -0.101 0.000 2.346 113 L HA 0.675 5.016 4.340 0.001 0.000 0.276 113 L C -0.185 176.592 176.870 -0.156 0.000 1.006 113 L CA -0.142 54.610 54.840 -0.147 0.000 0.817 113 L CB 1.788 43.739 42.059 -0.180 0.000 1.272 113 L HN 0.486 nan 8.230 nan 0.000 0.421 114 M N 4.757 124.258 119.600 -0.164 0.000 2.321 114 M HA 0.617 5.097 4.480 0.001 0.000 0.315 114 M C -1.308 174.934 176.300 -0.097 0.000 1.052 114 M CA -0.431 54.782 55.300 -0.145 0.000 0.936 114 M CB 2.567 35.046 32.600 -0.201 0.000 1.639 114 M HN 0.500 nan 8.290 nan 0.000 0.433 115 L N 1.646 122.851 121.223 -0.030 0.000 2.455 115 L HA 0.806 5.146 4.340 0.001 0.000 0.264 115 L C 0.520 177.455 176.870 0.109 0.000 0.968 115 L CA 0.231 55.113 54.840 0.070 0.000 0.827 115 L CB 2.196 44.298 42.059 0.071 0.000 1.317 115 L HN 0.930 nan 8.230 nan 0.000 0.407 116 G N 1.983 110.880 108.800 0.161 0.000 2.143 116 G HA2 -0.288 3.672 3.960 0.001 0.000 0.249 116 G HA3 -0.288 3.672 3.960 0.001 0.000 0.249 116 G C 0.130 175.126 174.900 0.159 0.000 0.981 116 G CA 0.388 45.595 45.100 0.177 0.000 0.665 116 G HN 1.096 nan 8.290 nan 0.000 0.528 117 S N -0.376 115.405 115.700 0.135 0.000 2.592 117 S HA 0.642 5.112 4.470 0.001 0.000 0.271 117 S C 0.649 175.353 174.600 0.172 0.000 1.326 117 S CA -0.695 57.570 58.200 0.108 0.000 1.024 117 S CB 1.254 64.458 63.200 0.008 0.000 0.921 117 S HN 0.627 nan 8.310 nan 0.000 0.527 118 I N 3.764 124.437 120.570 0.172 0.000 2.664 118 I HA -0.037 4.133 4.170 0.001 0.000 0.284 118 I C 1.395 177.609 176.117 0.161 0.000 1.154 118 I CA 0.010 61.422 61.300 0.186 0.000 1.402 118 I CB -0.083 38.074 38.000 0.261 0.000 1.395 118 I HN 0.814 nan 8.210 nan 0.000 0.545 119 Y N 7.830 128.153 120.300 0.040 0.000 2.030 119 Y HA -0.427 4.124 4.550 0.000 0.000 0.272 119 Y C 2.258 178.202 175.900 0.072 0.000 1.185 119 Y CA 2.499 60.621 58.100 0.036 0.000 1.120 119 Y CB -0.517 37.810 38.460 -0.222 0.000 0.955 119 Y HN 0.651 nan 8.280 nan 0.000 0.495 120 Y N 0.020 120.343 120.300 0.038 0.000 2.151 120 Y HA -0.336 4.214 4.550 0.000 0.000 0.284 120 Y C 2.406 178.204 175.900 -0.170 0.000 1.166 120 Y CA 2.443 60.485 58.100 -0.095 0.000 1.163 120 Y CB -0.888 37.438 38.460 -0.224 0.000 0.974 120 Y HN 0.397 nan 8.280 nan 0.000 0.511 121 H N -1.363 117.672 119.070 -0.059 0.000 2.357 121 H HA -0.014 4.543 4.556 0.001 0.000 0.301 121 H C 2.430 177.627 175.328 -0.217 0.000 1.082 121 H CA 0.817 56.764 56.048 -0.167 0.000 1.342 121 H CB -0.513 29.253 29.762 0.006 0.000 1.389 121 H HN 0.478 nan 8.280 nan 0.000 0.511 122 G N -0.366 108.382 108.800 -0.087 0.000 2.418 122 G HA2 -0.317 3.644 3.960 0.001 0.000 0.217 122 G HA3 -0.317 3.644 3.960 0.001 0.000 0.217 122 G C 1.897 176.589 174.900 -0.346 0.000 1.158 122 G CA 0.973 45.928 45.100 -0.241 0.000 0.771 122 G HN 0.391 nan 8.290 nan 0.000 0.545 123 S N -0.372 115.131 115.700 -0.329 0.000 2.370 123 S HA -0.169 4.301 4.470 0.001 0.000 0.226 123 S C 2.486 176.935 174.600 -0.252 0.000 1.033 123 S CA 1.846 59.883 58.200 -0.272 0.000 1.011 123 S CB -0.287 62.750 63.200 -0.271 0.000 0.852 123 S HN 0.363 nan 8.310 nan 0.000 0.457 124 Q N 0.424 120.030 119.800 -0.324 0.000 2.020 124 Q HA -0.072 4.268 4.340 0.001 0.000 0.202 124 Q C 2.271 178.172 176.000 -0.164 0.000 0.982 124 Q CA 1.362 57.002 55.803 -0.272 0.000 0.838 124 Q CB -0.672 27.855 28.738 -0.352 0.000 0.899 124 Q HN 0.576 nan 8.270 nan 0.000 0.423 125 M N 0.126 119.631 119.600 -0.158 0.000 2.108 125 M HA -0.173 4.308 4.480 0.001 0.000 0.261 125 M C 2.109 178.331 176.300 -0.130 0.000 1.066 125 M CA 1.282 56.505 55.300 -0.127 0.000 1.107 125 M CB -0.163 32.356 32.600 -0.135 0.000 1.356 125 M HN 0.182 nan 8.290 nan 0.000 0.406 126 L N -0.550 120.568 121.223 -0.175 0.000 2.046 126 L HA -0.172 4.168 4.340 0.001 0.000 0.208 126 L C 2.679 179.472 176.870 -0.129 0.000 1.077 126 L CA 1.186 55.925 54.840 -0.170 0.000 0.747 126 L CB -0.869 41.054 42.059 -0.228 0.000 0.896 126 L HN 0.324 nan 8.230 nan 0.000 0.432 127 A N 0.037 122.785 122.820 -0.121 0.000 1.902 127 A HA -0.167 4.154 4.320 0.001 0.000 0.217 127 A C 2.549 180.078 177.584 -0.093 0.000 1.181 127 A CA 1.663 53.638 52.037 -0.104 0.000 0.623 127 A CB -0.695 18.250 19.000 -0.092 0.000 0.818 127 A HN 0.397 nan 8.150 nan 0.000 0.443 128 A N 0.092 122.892 122.820 -0.033 0.000 1.883 128 A HA -0.152 4.169 4.320 0.001 0.000 0.217 128 A C 2.130 179.749 177.584 0.058 0.000 1.186 128 A CA 1.721 53.810 52.037 0.087 0.000 0.624 128 A CB -0.664 18.383 19.000 0.079 0.000 0.822 128 A HN 0.510 nan 8.150 nan 0.000 0.444 129 I N -0.838 119.717 120.570 -0.024 0.000 2.315 129 I HA -0.228 3.942 4.170 0.001 0.000 0.248 129 I C 2.535 178.593 176.117 -0.097 0.000 1.117 129 I CA 1.721 62.986 61.300 -0.057 0.000 1.404 129 I CB -0.234 37.717 38.000 -0.081 0.000 1.071 129 I HN 0.387 nan 8.210 nan 0.000 0.419 130 K N 1.028 121.359 120.400 -0.115 0.000 2.057 130 K HA -0.182 4.138 4.320 0.001 0.000 0.207 130 K C 1.914 178.400 176.600 -0.190 0.000 1.049 130 K CA 1.560 57.767 56.287 -0.133 0.000 0.931 130 K CB 0.037 32.463 32.500 -0.122 0.000 0.714 130 K HN 0.243 nan 8.250 nan 0.000 0.440 131 N N -0.409 118.111 118.700 -0.301 0.000 2.216 131 N HA -0.090 4.651 4.740 0.001 0.000 0.183 131 N C 0.850 175.984 175.510 -0.626 0.000 1.017 131 N CA 1.147 53.833 53.050 -0.607 0.000 0.861 131 N CB 0.059 37.893 38.487 -1.088 0.000 0.986 131 N HN 0.173 nan 8.380 nan 0.000 0.428 132 F N -1.040 118.887 119.950 -0.039 0.000 2.746 132 F HA 0.485 5.012 4.527 0.001 0.000 0.320 132 F C 0.387 176.176 175.800 -0.018 0.000 1.097 132 F CA -0.595 57.396 58.000 -0.016 0.000 1.195 132 F CB 0.460 39.454 39.000 -0.011 0.000 1.056 132 F HN -0.167 nan 8.300 nan 0.000 0.562 133 A N 1.224 124.054 122.820 0.017 0.000 3.258 133 A HA 0.452 4.772 4.320 0.001 0.000 0.318 133 A C -1.847 175.510 177.584 -0.378 0.000 0.990 133 A CA -0.826 51.050 52.037 -0.268 0.000 0.885 133 A CB -0.081 18.727 19.000 -0.319 0.000 1.090 133 A HN -0.058 nan 8.150 nan 0.000 0.479 134 P HA -0.177 nan 4.420 nan 0.000 0.226 134 P C 0.923 178.200 177.300 -0.039 0.000 1.153 134 P CA 1.272 64.328 63.100 -0.074 0.000 0.777 134 P CB -0.362 31.345 31.700 0.010 0.000 0.794 135 H N -1.217 117.876 119.070 0.037 0.000 2.566 135 H HA 0.130 4.687 4.556 0.001 0.000 0.285 135 H C 0.639 175.996 175.328 0.047 0.000 1.041 135 H CA 0.104 56.176 56.048 0.039 0.000 1.207 135 H CB -1.052 28.737 29.762 0.044 0.000 1.353 135 H HN 0.140 nan 8.280 nan 0.000 0.604 136 I N 0.814 121.281 120.570 -0.171 0.000 2.465 136 I HA 0.276 4.446 4.170 0.001 0.000 0.291 136 I C -0.275 175.810 176.117 -0.053 0.000 1.014 136 I CA -1.257 60.002 61.300 -0.068 0.000 1.093 136 I CB 2.019 39.960 38.000 -0.098 0.000 1.267 136 I HN 0.049 nan 8.210 nan 0.000 0.431 137 R N 4.891 125.384 120.500 -0.011 0.000 2.221 137 R HA 0.680 5.020 4.340 0.001 0.000 0.327 137 R C -0.755 175.528 176.300 -0.029 0.000 1.033 137 R CA -0.159 55.929 56.100 -0.019 0.000 0.887 137 R CB 1.134 31.433 30.300 -0.001 0.000 1.057 137 R HN 0.735 nan 8.270 nan 0.000 0.455 138 A N 6.020 128.808 122.820 -0.053 0.000 2.288 138 A HA 0.526 4.846 4.320 0.001 0.000 0.320 138 A C -1.024 176.505 177.584 -0.092 0.000 1.217 138 A CA -0.745 51.246 52.037 -0.077 0.000 0.840 138 A CB 0.640 19.582 19.000 -0.097 0.000 1.179 138 A HN 0.684 nan 8.150 nan 0.000 0.504 139 L N 2.257 123.414 121.223 -0.111 0.000 2.333 139 L HA 0.675 5.016 4.340 0.001 0.000 0.280 139 L C 0.321 177.078 176.870 -0.188 0.000 1.004 139 L CA -0.658 54.098 54.840 -0.140 0.000 0.820 139 L CB 2.013 43.988 42.059 -0.141 0.000 1.247 139 L HN 0.758 nan 8.230 nan 0.000 0.416 140 A N 4.714 127.416 122.820 -0.196 0.000 2.253 140 A HA 0.638 4.958 4.320 0.001 0.000 0.316 140 A C 0.100 177.540 177.584 -0.240 0.000 1.327 140 A CA -0.398 51.526 52.037 -0.188 0.000 0.917 140 A CB 0.032 18.959 19.000 -0.122 0.000 1.162 140 A HN 0.806 nan 8.150 nan 0.000 0.535 141 I N -0.609 119.820 120.570 -0.235 0.000 3.266 141 I HA 0.423 4.593 4.170 0.001 0.000 0.346 141 I C -0.889 175.385 176.117 0.262 0.000 1.458 141 I CA -0.453 60.633 61.300 -0.356 0.000 0.997 141 I CB 0.176 37.885 38.000 -0.485 0.000 1.733 141 I HN 0.185 nan 8.210 nan 0.000 0.507 142 D N 2.052 122.591 120.400 0.232 0.000 2.440 142 D HA 0.313 4.954 4.640 0.001 0.000 0.258 142 D C 1.138 177.249 176.300 -0.315 0.000 1.092 142 D CA -0.548 53.485 54.000 0.054 0.000 1.016 142 D CB 1.329 42.227 40.800 0.162 0.000 1.141 142 D HN 0.395 nan 8.370 nan 0.000 0.552 143 R N 0.073 120.003 120.500 -0.951 0.000 2.319 143 R HA 0.045 4.385 4.340 0.001 0.000 0.204 143 R C -0.490 175.546 176.300 -0.440 0.000 0.954 143 R CA 0.292 55.866 56.100 -0.878 0.000 1.066 143 R CB -0.264 29.444 30.300 -0.987 0.000 0.991 143 R HN 0.245 nan 8.270 nan 0.000 0.486 144 Y N -0.069 120.309 120.300 0.129 0.000 2.409 144 Y HA 0.254 4.805 4.550 0.002 0.000 0.343 144 Y C -0.521 175.526 175.900 0.244 0.000 0.973 144 Y CA -2.564 55.660 58.100 0.207 0.000 1.064 144 Y CB 0.665 39.212 38.460 0.147 0.000 1.207 144 Y HN -0.080 nan 8.280 nan 0.000 0.452 145 Y N 3.927 124.409 120.300 0.302 0.000 2.465 145 Y HA 0.181 4.731 4.550 0.000 0.000 0.331 145 Y C -0.316 175.699 175.900 0.193 0.000 1.102 145 Y CA -0.020 58.220 58.100 0.234 0.000 1.358 145 Y CB 0.194 38.763 38.460 0.181 0.000 1.213 145 Y HN 0.533 nan 8.280 nan 0.000 0.525 146 H N 9.354 128.169 119.070 -0.426 0.000 2.691 146 H HA 0.180 4.736 4.556 0.000 0.000 0.281 146 H C -1.733 173.166 175.328 -0.715 0.000 1.121 146 H CA -1.903 53.899 56.048 -0.410 0.000 1.254 146 H CB 1.365 30.949 29.762 -0.296 0.000 1.390 146 H HN 0.610 nan 8.280 nan 0.000 0.491 147 P HA -0.131 nan 4.420 nan 0.000 0.219 147 P C 0.591 177.817 177.300 -0.123 0.000 1.146 147 P CA 1.106 64.033 63.100 -0.287 0.000 0.808 147 P CB 0.462 32.187 31.700 0.042 0.000 0.779 148 N N -0.558 118.081 118.700 -0.102 0.000 2.463 148 N HA 0.098 4.838 4.740 0.001 0.000 0.181 148 N C 0.912 176.359 175.510 -0.105 0.000 1.078 148 N CA -0.264 52.734 53.050 -0.087 0.000 0.902 148 N CB -0.078 38.354 38.487 -0.091 0.000 0.970 148 N HN 0.148 nan 8.380 nan 0.000 0.451 149 A N 0.638 123.383 122.820 -0.125 0.000 2.310 149 A HA 0.081 4.401 4.320 0.001 0.000 0.260 149 A C 0.689 178.229 177.584 -0.073 0.000 1.112 149 A CA -0.180 51.786 52.037 -0.118 0.000 0.804 149 A CB 0.372 19.291 19.000 -0.135 0.000 1.081 149 A HN 0.071 nan 8.150 nan 0.000 0.499 150 D N -0.492 119.873 120.400 -0.058 0.000 2.162 150 D HA 0.055 4.696 4.640 0.001 0.000 0.203 150 D C 0.231 176.532 176.300 0.002 0.000 0.967 150 D CA 1.455 55.440 54.000 -0.025 0.000 0.840 150 D CB 0.021 40.806 40.800 -0.025 0.000 0.972 150 D HN 0.548 nan 8.370 nan 0.000 0.482 151 M N -0.781 118.812 119.600 -0.010 0.000 2.484 151 M HA 0.314 4.795 4.480 0.001 0.000 0.289 151 M C -0.962 175.335 176.300 -0.005 0.000 1.206 151 M CA -0.525 54.791 55.300 0.027 0.000 0.892 151 M CB 3.324 35.940 32.600 0.028 0.000 1.712 151 M HN -0.339 nan 8.290 nan 0.000 0.462 152 S N 1.013 116.763 115.700 0.084 0.000 2.546 152 S HA 0.730 5.200 4.470 0.001 0.000 0.272 152 S C -1.087 173.707 174.600 0.323 0.000 1.140 152 S CA -0.633 57.629 58.200 0.104 0.000 0.920 152 S CB 0.948 64.155 63.200 0.011 0.000 1.083 152 S HN 0.454 nan 8.310 nan 0.000 0.476 153 F N 2.485 122.565 119.950 0.217 0.000 2.586 153 F HA 0.347 4.876 4.527 0.002 0.000 0.344 153 F C 1.674 177.658 175.800 0.307 0.000 1.188 153 F CA 0.300 58.440 58.000 0.234 0.000 1.359 153 F CB -0.110 39.031 39.000 0.236 0.000 1.129 153 F HN 0.687 nan 8.300 nan 0.000 0.609 154 G N 0.798 109.852 108.800 0.422 0.000 2.494 154 G HA2 0.139 4.099 3.960 0.001 0.000 0.270 154 G HA3 0.139 4.099 3.960 0.001 0.000 0.270 154 G C -0.744 174.327 174.900 0.285 0.000 1.423 154 G CA -0.977 44.310 45.100 0.312 0.000 1.055 154 G HN 0.651 nan 8.290 nan 0.000 0.536 155 N N 0.094 118.923 118.700 0.215 0.000 2.448 155 N HA 0.318 5.058 4.740 0.001 0.000 0.250 155 N C 0.218 175.735 175.510 0.012 0.000 1.136 155 N CA -0.184 53.004 53.050 0.230 0.000 0.953 155 N CB 0.822 39.478 38.487 0.282 0.000 1.251 155 N HN 0.248 nan 8.380 nan 0.000 0.502 156 L N 1.183 122.401 121.223 -0.008 0.000 2.857 156 L HA 0.215 4.556 4.340 0.001 0.000 0.249 156 L C 1.630 178.428 176.870 -0.121 0.000 1.172 156 L CA -0.506 54.275 54.840 -0.099 0.000 0.980 156 L CB -0.160 41.894 42.059 -0.008 0.000 1.299 156 L HN 0.687 nan 8.230 nan 0.000 0.535 157 W N 0.721 121.960 121.300 -0.103 0.000 2.387 157 W HA -0.113 4.547 4.660 0.000 0.000 0.272 157 W C 1.143 177.659 176.519 -0.006 0.000 1.224 157 W CA 0.451 57.739 57.345 -0.096 0.000 1.210 157 W CB -0.625 28.795 29.460 -0.066 0.000 1.125 157 W HN 0.191 nan 8.180 nan 0.000 0.572 158 K N 0.907 120.878 120.400 -0.714 0.000 2.288 158 K HA -0.074 4.247 4.320 0.001 0.000 0.201 158 K C 0.756 177.226 176.600 -0.217 0.000 1.048 158 K CA 0.913 56.849 56.287 -0.585 0.000 0.956 158 K CB -0.061 31.966 32.500 -0.789 0.000 0.746 158 K HN -0.058 nan 8.250 nan 0.000 0.461 159 K N 1.161 121.469 120.400 -0.153 0.000 2.814 159 K HA 0.041 4.361 4.320 0.001 0.000 0.205 159 K C 0.067 176.670 176.600 0.005 0.000 1.093 159 K CA -0.068 56.183 56.287 -0.061 0.000 1.035 159 K CB 0.840 33.293 32.500 -0.079 0.000 1.220 159 K HN -0.055 nan 8.250 nan 0.000 0.576 160 E N 2.033 122.269 120.200 0.060 0.000 2.171 160 E HA -0.241 4.109 4.350 0.001 0.000 0.197 160 E C 1.093 177.766 176.600 0.122 0.000 0.997 160 E CA 1.769 58.249 56.400 0.133 0.000 0.810 160 E CB 0.400 30.191 29.700 0.152 0.000 0.738 160 E HN 0.603 nan 8.360 nan 0.000 0.467 161 E N 0.893 121.127 120.200 0.057 0.000 2.160 161 E HA -0.236 4.114 4.350 0.001 0.000 0.195 161 E C 1.394 177.995 176.600 0.001 0.000 0.991 161 E CA 1.229 57.642 56.400 0.022 0.000 0.810 161 E CB -0.458 29.244 29.700 0.004 0.000 0.742 161 E HN 0.333 nan 8.360 nan 0.000 0.466 162 D N 0.331 120.734 120.400 0.006 0.000 2.117 162 D HA -0.160 4.481 4.640 0.001 0.000 0.197 162 D C 1.777 178.069 176.300 -0.013 0.000 0.987 162 D CA 1.099 55.088 54.000 -0.019 0.000 0.829 162 D CB -0.511 40.272 40.800 -0.028 0.000 0.961 162 D HN 0.283 nan 8.370 nan 0.000 0.460 163 Y N 1.392 121.638 120.300 -0.090 0.000 2.133 163 Y HA -0.082 4.468 4.550 0.000 0.000 0.287 163 Y C 2.147 178.019 175.900 -0.047 0.000 1.134 163 Y CA 1.134 59.178 58.100 -0.093 0.000 1.133 163 Y CB -0.593 37.853 38.460 -0.024 0.000 0.987 163 Y HN -0.106 nan 8.280 nan 0.000 0.502 164 L N 0.564 121.664 121.223 -0.205 0.000 2.081 164 L HA -0.282 4.059 4.340 0.001 0.000 0.212 164 L C 2.654 179.408 176.870 -0.192 0.000 1.080 164 L CA 2.017 56.714 54.840 -0.238 0.000 0.754 164 L CB -0.694 41.316 42.059 -0.080 0.000 0.893 164 L HN 0.187 nan 8.230 nan 0.000 0.433 165 K N 0.819 121.136 120.400 -0.139 0.000 2.026 165 K HA -0.188 4.133 4.320 0.001 0.000 0.208 165 K C 2.192 178.711 176.600 -0.135 0.000 1.048 165 K CA 1.377 57.596 56.287 -0.113 0.000 0.929 165 K CB -0.141 32.309 32.500 -0.085 0.000 0.713 165 K HN 0.235 nan 8.250 nan 0.000 0.439 166 L N 1.119 122.219 121.223 -0.205 0.000 2.043 166 L HA -0.259 4.081 4.340 0.001 0.000 0.212 166 L C 2.506 179.333 176.870 -0.072 0.000 1.075 166 L CA 1.293 55.990 54.840 -0.239 0.000 0.752 166 L CB -0.536 41.139 42.059 -0.640 0.000 0.891 166 L HN 0.285 nan 8.230 nan 0.000 0.432 167 L N -0.591 120.553 121.223 -0.132 0.000 2.046 167 L HA -0.245 4.095 4.340 0.001 0.000 0.208 167 L C 2.209 179.066 176.870 -0.021 0.000 1.077 167 L CA 1.202 56.047 54.840 0.008 0.000 0.747 167 L CB -0.668 41.334 42.059 -0.095 0.000 0.896 167 L HN 0.293 nan 8.230 nan 0.000 0.432 168 D N -0.119 120.231 120.400 -0.083 0.000 2.178 168 D HA -0.156 4.485 4.640 0.001 0.000 0.202 168 D C 2.118 178.381 176.300 -0.060 0.000 0.974 168 D CA 0.965 54.911 54.000 -0.089 0.000 0.841 168 D CB 0.033 40.783 40.800 -0.085 0.000 0.953 168 D HN 0.392 nan 8.370 nan 0.000 0.478 169 E N -0.082 120.100 120.200 -0.029 0.000 2.107 169 E HA -0.046 4.305 4.350 0.001 0.000 0.191 169 E C 2.241 178.863 176.600 0.037 0.000 0.982 169 E CA 0.287 56.687 56.400 -0.000 0.000 0.809 169 E CB 0.150 29.853 29.700 0.005 0.000 0.756 169 E HN 0.310 nan 8.360 nan 0.000 0.459 170 I N 0.987 121.610 120.570 0.088 0.000 2.113 170 I HA -0.297 3.874 4.170 0.001 0.000 0.238 170 I C 2.389 178.517 176.117 0.018 0.000 1.070 170 I CA 1.105 62.486 61.300 0.136 0.000 1.332 170 I CB -0.422 37.774 38.000 0.327 0.000 1.044 170 I HN 0.103 nan 8.210 nan 0.000 0.402 171 L N 0.958 122.105 121.223 -0.126 0.000 2.043 171 L HA -0.249 4.092 4.340 0.001 0.000 0.212 171 L C 2.887 179.674 176.870 -0.138 0.000 1.075 171 L CA 1.488 56.169 54.840 -0.266 0.000 0.752 171 L CB -0.827 40.997 42.059 -0.392 0.000 0.891 171 L HN 0.293 nan 8.230 nan 0.000 0.432 172 A N -0.605 122.162 122.820 -0.088 0.000 2.032 172 A HA -0.198 4.123 4.320 0.001 0.000 0.221 172 A C 2.157 179.722 177.584 -0.031 0.000 1.165 172 A CA 1.703 53.707 52.037 -0.055 0.000 0.645 172 A CB -0.259 18.717 19.000 -0.040 0.000 0.807 172 A HN 0.430 nan 8.150 nan 0.000 0.453 173 E N -1.412 118.779 120.200 -0.015 0.000 2.307 173 E HA 0.375 4.725 4.350 0.001 0.000 0.195 173 E C 0.359 176.963 176.600 0.007 0.000 0.975 173 E CA 0.331 56.734 56.400 0.005 0.000 0.878 173 E CB 0.166 29.883 29.700 0.027 0.000 0.845 173 E HN 0.565 nan 8.360 nan 0.000 0.488 174 L N 0.000 121.222 121.223 -0.002 0.000 2.949 174 L HA 0.000 4.340 4.340 0.001 0.000 0.249 174 L CA 0.000 54.843 54.840 0.005 0.000 0.813 174 L CB 0.000 42.063 42.059 0.007 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502