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 3fn3_1_B DATA FIRST_RESID 18 DATA SEQUENCE MFTVTVPKDL YVVEYGSNMT IEcKFPVEKQ LDLAALIVYW EMEDKNIIQF DATA SEQUENCE VHGEEDLKVQ HSSYRQRARL LKDQLSLGNA ALQITDVKLQ DAGVYRcMIS DATA SEQUENCE YGGADYKRIT VKVNAPYNKI NQRILVVDPV TSEHELTcQA EGYPKAEVIW DATA SEQUENCE TSSDHQVLSG KTTTTNSKRE EKLFNVTSTL RINTTTNEIF YcTFRRLDPE DATA SEQUENCE ENHTAELVIP E 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 18 M HA 0.000 nan 4.480 nan 0.000 0.227 18 M C 0.000 176.400 176.300 0.166 0.000 1.140 18 M CA 0.000 55.354 55.300 0.090 0.000 0.988 18 M CB 0.000 32.644 32.600 0.074 0.000 1.302 19 F N 1.735 121.708 119.950 0.038 0.000 2.539 19 F HA 0.743 5.271 4.527 0.001 0.000 0.328 19 F C -0.796 175.029 175.800 0.041 0.000 1.148 19 F CA -0.014 58.020 58.000 0.057 0.000 0.940 19 F CB 1.308 40.354 39.000 0.076 0.000 1.194 19 F HN 0.111 nan 8.300 nan 0.000 0.438 20 T N 2.888 117.212 114.554 -0.384 0.000 2.933 20 T HA 0.561 4.912 4.350 0.001 0.000 0.305 20 T C -1.202 173.266 174.700 -0.386 0.000 1.092 20 T CA -0.891 61.068 62.100 -0.235 0.000 1.008 20 T CB 1.377 70.175 68.868 -0.116 0.000 1.102 20 T HN 0.345 nan 8.240 nan 0.000 0.469 21 V N 3.171 122.958 119.914 -0.213 0.000 2.488 21 V HA 0.376 4.497 4.120 0.001 0.000 0.277 21 V C 0.671 176.697 176.094 -0.113 0.000 1.046 21 V CA -0.012 62.199 62.300 -0.148 0.000 0.986 21 V CB 1.138 32.923 31.823 -0.065 0.000 0.989 21 V HN 1.125 nan 8.190 nan 0.000 0.475 22 T N 4.683 119.187 114.554 -0.083 0.000 2.928 22 T HA 0.532 4.883 4.350 0.001 0.000 0.284 22 T C -0.401 174.298 174.700 -0.001 0.000 1.008 22 T CA -0.336 61.734 62.100 -0.050 0.000 1.057 22 T CB 1.891 70.728 68.868 -0.051 0.000 1.018 22 T HN 0.363 nan 8.240 nan 0.000 0.493 23 V N 4.229 124.151 119.914 0.014 0.000 2.540 23 V HA 0.349 4.470 4.120 0.001 0.000 0.302 23 V C -1.331 174.796 176.094 0.056 0.000 1.035 23 V CA -1.722 60.617 62.300 0.064 0.000 0.873 23 V CB 2.091 33.964 31.823 0.082 0.000 0.992 23 V HN 0.802 nan 8.190 nan 0.000 0.428 24 P HA 0.074 nan 4.420 nan 0.000 0.221 24 P C -0.101 177.208 177.300 0.015 0.000 1.155 24 P CA 0.635 63.761 63.100 0.043 0.000 0.812 24 P CB 0.533 32.267 31.700 0.056 0.000 0.801 25 K N 0.424 120.856 120.400 0.054 0.000 2.545 25 K HA 0.137 4.458 4.320 0.001 0.000 0.252 25 K C -0.210 176.442 176.600 0.086 0.000 0.948 25 K CA -0.435 55.825 56.287 -0.045 0.000 0.827 25 K CB 1.730 33.969 32.500 -0.435 0.000 1.128 25 K HN -0.223 nan 8.250 nan 0.000 0.429 26 D N 1.541 121.970 120.400 0.049 0.000 2.310 26 D HA -0.098 4.543 4.640 0.001 0.000 0.212 26 D C 0.247 176.620 176.300 0.121 0.000 0.965 26 D CA 0.569 54.624 54.000 0.091 0.000 0.879 26 D CB 0.106 40.939 40.800 0.055 0.000 0.921 26 D HN 0.101 nan 8.370 nan 0.000 0.510 27 L N -0.232 121.028 121.223 0.060 0.000 2.436 27 L HA 0.397 4.737 4.340 0.001 0.000 0.268 27 L C -2.034 174.813 176.870 -0.038 0.000 0.974 27 L CA -1.121 53.756 54.840 0.061 0.000 0.826 27 L CB 1.880 43.943 42.059 0.007 0.000 1.291 27 L HN -0.222 nan 8.230 nan 0.000 0.406 28 Y N 3.945 124.247 120.300 0.003 0.000 2.338 28 Y HA 0.636 5.186 4.550 0.001 0.000 0.333 28 Y C -0.477 175.418 175.900 -0.008 0.000 0.968 28 Y CA -0.853 57.234 58.100 -0.021 0.000 1.123 28 Y CB 2.251 40.669 38.460 -0.069 0.000 1.165 28 Y HN 0.302 nan 8.280 nan 0.000 0.452 29 V N 4.896 124.865 119.914 0.091 0.000 2.328 29 V HA 0.648 4.769 4.120 0.001 0.000 0.278 29 V C -0.411 175.725 176.094 0.070 0.000 1.021 29 V CA -0.731 61.611 62.300 0.071 0.000 0.838 29 V CB 1.015 32.862 31.823 0.040 0.000 0.999 29 V HN 0.527 nan 8.190 nan 0.000 0.447 30 V N 3.417 123.372 119.914 0.068 0.000 3.007 30 V HA 0.466 4.587 4.120 0.001 0.000 0.311 30 V C -0.343 175.774 176.094 0.038 0.000 1.120 30 V CA -0.775 61.554 62.300 0.048 0.000 0.980 30 V CB 2.709 34.552 31.823 0.034 0.000 1.033 30 V HN 0.838 nan 8.190 nan 0.000 0.429 31 E N 1.842 122.058 120.200 0.027 0.000 2.259 31 E HA 0.222 4.573 4.350 0.001 0.000 0.281 31 E C -0.851 175.775 176.600 0.042 0.000 1.027 31 E CA -0.423 56.002 56.400 0.042 0.000 0.838 31 E CB 1.405 31.124 29.700 0.031 0.000 1.066 31 E HN 0.601 nan 8.360 nan 0.000 0.401 32 Y N 1.235 121.502 120.300 -0.056 0.000 2.993 32 Y HA -0.131 4.419 4.550 0.001 0.000 0.340 32 Y C 1.597 177.454 175.900 -0.072 0.000 1.273 32 Y CA 2.293 60.348 58.100 -0.075 0.000 1.545 32 Y CB 0.327 38.725 38.460 -0.103 0.000 1.275 32 Y HN 0.856 nan 8.280 nan 0.000 0.617 33 G N 2.541 111.069 108.800 -0.452 0.000 2.220 33 G HA2 -0.360 3.601 3.960 0.001 0.000 0.269 33 G HA3 -0.360 3.601 3.960 0.001 0.000 0.269 33 G C 0.496 175.307 174.900 -0.149 0.000 0.977 33 G CA 0.797 45.743 45.100 -0.257 0.000 0.634 33 G HN 1.172 nan 8.290 nan 0.000 0.539 34 S N -0.405 115.221 115.700 -0.123 0.000 2.552 34 S HA 0.669 5.140 4.470 0.001 0.000 0.271 34 S C 0.030 174.571 174.600 -0.098 0.000 1.168 34 S CA 0.140 58.290 58.200 -0.082 0.000 1.026 34 S CB 1.158 64.328 63.200 -0.050 0.000 1.120 34 S HN 0.286 nan 8.310 nan 0.000 0.514 35 N N 0.634 119.286 118.700 -0.079 0.000 2.399 35 N HA 0.412 5.152 4.740 0.001 0.000 0.284 35 N C -1.334 174.120 175.510 -0.094 0.000 1.025 35 N CA -0.238 52.758 53.050 -0.089 0.000 0.885 35 N CB 1.461 39.904 38.487 -0.073 0.000 1.339 35 N HN 0.756 nan 8.380 nan 0.000 0.487 36 M N 1.724 121.243 119.600 -0.135 0.000 2.311 36 M HA 0.473 4.954 4.480 0.001 0.000 0.325 36 M C -1.166 174.980 176.300 -0.257 0.000 1.061 36 M CA -0.258 54.934 55.300 -0.181 0.000 0.957 36 M CB 1.149 33.618 32.600 -0.218 0.000 1.646 36 M HN 0.302 nan 8.290 nan 0.000 0.434 37 T N 7.041 121.436 114.554 -0.265 0.000 2.991 37 T HA 0.445 4.796 4.350 0.001 0.000 0.347 37 T C -0.297 174.135 174.700 -0.447 0.000 1.122 37 T CA -0.540 61.385 62.100 -0.292 0.000 1.062 37 T CB -0.110 68.670 68.868 -0.147 0.000 1.043 37 T HN 0.684 nan 8.240 nan 0.000 0.491 38 I N -0.022 120.137 120.570 -0.686 0.000 2.428 38 I HA 0.754 4.925 4.170 0.001 0.000 0.296 38 I C -0.284 175.597 176.117 -0.394 0.000 0.985 38 I CA -0.703 60.077 61.300 -0.868 0.000 1.260 38 I CB 1.412 38.745 38.000 -1.112 0.000 1.389 38 I HN 0.305 nan 8.210 nan 0.000 0.484 39 E N 4.743 124.910 120.200 -0.055 0.000 2.248 39 E HA 0.544 4.894 4.350 0.001 0.000 0.267 39 E C -1.732 175.056 176.600 0.313 0.000 0.877 39 E CA -0.777 55.725 56.400 0.171 0.000 0.759 39 E CB 2.403 32.184 29.700 0.135 0.000 1.182 39 E HN 0.623 nan 8.360 nan 0.000 0.418 40 c N 2.981 121.803 118.600 0.370 0.000 2.364 40 c HA 0.386 4.957 4.570 0.001 0.000 0.324 40 c C -0.345 173.890 174.090 0.242 0.000 1.234 40 c CA -0.878 55.595 56.329 0.240 0.000 1.417 40 c CB 0.461 43.029 42.510 0.097 0.000 2.101 40 c HN 0.559 nan 8.230 nan 0.000 0.466 41 K N 2.796 123.296 120.400 0.167 0.000 2.098 41 K HA 0.800 5.121 4.320 0.001 0.000 0.258 41 K C -0.837 175.854 176.600 0.151 0.000 0.973 41 K CA -0.200 56.167 56.287 0.133 0.000 0.898 41 K CB 1.872 34.371 32.500 -0.002 0.000 1.057 41 K HN 0.735 nan 8.250 nan 0.000 0.447 42 F N -1.376 118.488 119.950 -0.143 0.000 2.665 42 F HA 0.387 4.915 4.527 0.001 0.000 0.308 42 F C -2.979 172.708 175.800 -0.187 0.000 1.112 42 F CA -2.684 55.162 58.000 -0.257 0.000 0.972 42 F CB 0.873 39.787 39.000 -0.145 0.000 1.295 42 F HN 0.208 nan 8.300 nan 0.000 0.440 43 P HA 0.212 nan 4.420 nan 0.000 0.265 43 P C -0.833 176.431 177.300 -0.060 0.000 1.222 43 P CA -0.119 62.899 63.100 -0.135 0.000 0.767 43 P CB 1.012 32.702 31.700 -0.016 0.000 0.801 44 V N 3.861 123.654 119.914 -0.201 0.000 2.398 44 V HA 0.315 4.436 4.120 0.001 0.000 0.286 44 V C 0.369 176.464 176.094 0.001 0.000 1.026 44 V CA -0.533 61.687 62.300 -0.134 0.000 0.868 44 V CB 1.655 33.291 31.823 -0.310 0.000 0.982 44 V HN 0.479 nan 8.190 nan 0.000 0.443 45 E N 4.805 125.081 120.200 0.126 0.000 2.171 45 E HA 0.323 4.673 4.350 0.001 0.000 0.271 45 E C 0.577 177.238 176.600 0.102 0.000 0.916 45 E CA -0.168 56.293 56.400 0.103 0.000 0.774 45 E CB 1.305 31.080 29.700 0.125 0.000 1.128 45 E HN 0.771 nan 8.360 nan 0.000 0.403 46 K N 2.447 122.883 120.400 0.060 0.000 10.399 46 K HA -0.317 4.003 4.320 0.001 0.000 0.519 46 K C 0.193 176.829 176.600 0.060 0.000 0.430 46 K CA 1.741 58.060 56.287 0.052 0.000 1.882 46 K CB -0.991 31.540 32.500 0.051 0.000 0.836 46 K HN 0.495 nan 8.250 nan 0.000 1.170 47 Q N 0.076 119.934 119.800 0.097 0.000 2.456 47 Q HA 0.484 4.824 4.340 0.001 0.000 0.283 47 Q C -1.405 174.701 176.000 0.177 0.000 1.084 47 Q CA -0.910 54.958 55.803 0.108 0.000 0.801 47 Q CB 1.999 30.796 28.738 0.098 0.000 1.434 47 Q HN 0.301 nan 8.270 nan 0.000 0.419 48 L N 2.702 124.022 121.223 0.161 0.000 2.358 48 L HA 0.183 4.524 4.340 0.001 0.000 0.274 48 L C -0.053 177.004 176.870 0.311 0.000 1.136 48 L CA 0.068 55.044 54.840 0.226 0.000 0.970 48 L CB -0.131 42.006 42.059 0.131 0.000 1.314 48 L HN 0.412 nan 8.230 nan 0.000 0.427 49 D N 3.678 124.353 120.400 0.458 0.000 2.669 49 D HA -0.084 4.557 4.640 0.001 0.000 0.229 49 D C 1.352 177.881 176.300 0.381 0.000 1.092 49 D CA 0.424 54.605 54.000 0.302 0.000 1.175 49 D CB 0.036 40.879 40.800 0.072 0.000 1.133 49 D HN 0.614 nan 8.370 nan 0.000 0.471 50 L N 1.466 122.875 121.223 0.308 0.000 2.129 50 L HA -0.203 4.137 4.340 0.001 0.000 0.212 50 L C 2.385 179.406 176.870 0.251 0.000 1.087 50 L CA 1.394 56.416 54.840 0.304 0.000 0.757 50 L CB -0.242 41.961 42.059 0.239 0.000 0.896 50 L HN 0.312 nan 8.230 nan 0.000 0.434 51 A N -0.800 122.125 122.820 0.175 0.000 2.248 51 A HA 0.145 4.466 4.320 0.001 0.000 0.210 51 A C 2.164 179.870 177.584 0.203 0.000 1.174 51 A CA 1.328 53.437 52.037 0.119 0.000 0.750 51 A CB -0.425 18.579 19.000 0.006 0.000 0.780 51 A HN 0.402 nan 8.150 nan 0.000 0.478 52 A N -1.397 121.585 122.820 0.270 0.000 2.192 52 A HA 0.481 4.802 4.320 0.001 0.000 0.208 52 A C 0.567 178.321 177.584 0.283 0.000 1.220 52 A CA -0.136 52.036 52.037 0.224 0.000 0.900 52 A CB -0.070 18.867 19.000 -0.104 0.000 0.937 52 A HN 0.518 nan 8.150 nan 0.000 0.487 53 L N 1.262 122.699 121.223 0.356 0.000 2.360 53 L HA 0.521 4.862 4.340 0.001 0.000 0.276 53 L C -0.717 176.212 176.870 0.099 0.000 1.121 53 L CA 0.231 55.298 54.840 0.378 0.000 0.845 53 L CB 0.263 42.633 42.059 0.518 0.000 1.143 53 L HN 0.251 nan 8.230 nan 0.000 0.452 54 I N 5.545 126.135 120.570 0.033 0.000 2.436 54 I HA 0.460 4.631 4.170 0.001 0.000 0.289 54 I C -0.995 175.136 176.117 0.023 0.000 1.010 54 I CA -0.656 60.627 61.300 -0.029 0.000 1.098 54 I CB 1.986 39.885 38.000 -0.169 0.000 1.266 54 I HN 0.268 nan 8.210 nan 0.000 0.434 55 V N 6.896 126.907 119.914 0.163 0.000 2.525 55 V HA 0.357 4.478 4.120 0.001 0.000 0.299 55 V C -1.142 175.093 176.094 0.236 0.000 1.034 55 V CA -0.611 61.721 62.300 0.052 0.000 0.863 55 V CB 1.771 33.566 31.823 -0.046 0.000 0.999 55 V HN 0.475 nan 8.190 nan 0.000 0.423 56 Y N 3.030 123.228 120.300 -0.170 0.000 2.334 56 Y HA 0.395 4.946 4.550 0.001 0.000 0.336 56 Y C -0.519 175.273 175.900 -0.180 0.000 0.960 56 Y CA -0.640 57.396 58.100 -0.107 0.000 1.164 56 Y CB 1.635 40.042 38.460 -0.088 0.000 1.155 56 Y HN 0.617 nan 8.280 nan 0.000 0.478 57 W N 4.672 125.981 121.300 0.015 0.000 2.329 57 W HA 0.424 5.085 4.660 0.001 0.000 0.312 57 W C -0.768 175.702 176.519 -0.081 0.000 1.054 57 W CA -0.389 56.947 57.345 -0.014 0.000 1.245 57 W CB 1.131 30.562 29.460 -0.047 0.000 1.255 57 W HN 0.429 nan 8.180 nan 0.000 0.436 58 E N 4.080 124.407 120.200 0.211 0.000 2.304 58 E HA 0.395 4.746 4.350 0.001 0.000 0.277 58 E C -0.953 175.660 176.600 0.022 0.000 0.898 58 E CA -1.114 55.314 56.400 0.047 0.000 0.764 58 E CB 2.399 32.108 29.700 0.014 0.000 1.216 58 E HN 0.381 nan 8.360 nan 0.000 0.419 59 M N 2.061 121.578 119.600 -0.139 0.000 2.472 59 M HA 0.286 4.767 4.480 0.001 0.000 0.331 59 M C -0.532 175.644 176.300 -0.207 0.000 1.170 59 M CA -0.242 54.864 55.300 -0.322 0.000 1.009 59 M CB 1.163 33.264 32.600 -0.831 0.000 1.672 59 M HN 0.644 nan 8.290 nan 0.000 0.453 60 E N 3.487 123.582 120.200 -0.175 0.000 1.210 60 E HA -0.243 4.107 4.350 0.001 0.000 0.205 60 E C -0.838 175.708 176.600 -0.090 0.000 0.938 60 E CA 1.050 57.384 56.400 -0.110 0.000 0.589 60 E CB -1.369 28.261 29.700 -0.117 0.000 1.000 60 E HN 0.760 nan 8.360 nan 0.000 0.261 61 D N 0.753 121.114 120.400 -0.065 0.000 2.697 61 D HA -0.197 4.444 4.640 0.001 0.000 0.238 61 D C -0.030 176.235 176.300 -0.059 0.000 1.152 61 D CA 1.399 55.369 54.000 -0.050 0.000 0.666 61 D CB -0.324 40.451 40.800 -0.041 0.000 1.037 61 D HN 0.426 nan 8.370 nan 0.000 0.423 62 K N 0.111 120.474 120.400 -0.061 0.000 2.587 62 K HA 0.323 4.644 4.320 0.001 0.000 0.276 62 K C -1.406 175.164 176.600 -0.051 0.000 0.956 62 K CA -0.682 55.575 56.287 -0.049 0.000 0.857 62 K CB 1.857 34.318 32.500 -0.066 0.000 1.431 62 K HN -0.002 nan 8.250 nan 0.000 0.420 63 N N 2.125 120.816 118.700 -0.016 0.000 2.408 63 N HA 0.378 5.119 4.740 0.001 0.000 0.280 63 N C 0.274 175.687 175.510 -0.162 0.000 1.002 63 N CA -0.240 52.765 53.050 -0.076 0.000 0.907 63 N CB 0.917 39.366 38.487 -0.063 0.000 1.161 63 N HN 0.478 nan 8.380 nan 0.000 0.488 64 I N 1.943 122.357 120.570 -0.260 0.000 3.098 64 I HA 0.257 4.428 4.170 0.001 0.000 0.241 64 I C 0.094 176.110 176.117 -0.169 0.000 1.081 64 I CA 0.228 61.278 61.300 -0.417 0.000 1.487 64 I CB 0.189 37.892 38.000 -0.494 0.000 1.366 64 I HN 0.385 nan 8.210 nan 0.000 0.463 65 I N 1.705 122.238 120.570 -0.062 0.000 2.545 65 I HA 0.314 4.484 4.170 0.001 0.000 0.292 65 I C -0.818 175.246 176.117 -0.087 0.000 1.040 65 I CA -0.323 60.977 61.300 -0.001 0.000 1.068 65 I CB 1.722 39.794 38.000 0.120 0.000 1.251 65 I HN 0.345 nan 8.210 nan 0.000 0.424 66 Q N 5.356 125.068 119.800 -0.146 0.000 2.331 66 Q HA 0.617 4.958 4.340 0.001 0.000 0.272 66 Q C -2.129 173.906 176.000 0.058 0.000 1.062 66 Q CA -0.756 54.881 55.803 -0.277 0.000 0.806 66 Q CB 3.097 31.235 28.738 -1.000 0.000 1.312 66 Q HN 0.447 nan 8.270 nan 0.000 0.431 67 F N 2.991 122.942 119.950 0.002 0.000 2.716 67 F HA 0.441 4.969 4.527 0.001 0.000 0.354 67 F C -1.524 174.282 175.800 0.010 0.000 1.168 67 F CA -0.686 57.327 58.000 0.022 0.000 1.045 67 F CB 1.639 40.662 39.000 0.038 0.000 1.311 67 F HN 0.502 nan 8.300 nan 0.000 0.477 68 V N 2.919 122.616 119.914 -0.361 0.000 2.347 68 V HA 0.433 4.553 4.120 0.001 0.000 0.280 68 V C -0.256 175.526 176.094 -0.520 0.000 1.021 68 V CA -0.752 61.296 62.300 -0.419 0.000 0.847 68 V CB 0.794 32.507 31.823 -0.184 0.000 0.990 68 V HN 0.786 nan 8.190 nan 0.000 0.444 69 H N 3.637 122.529 119.070 -0.297 0.000 2.425 69 H HA -0.207 4.350 4.556 0.001 0.000 0.304 69 H C 1.529 176.653 175.328 -0.340 0.000 0.891 69 H CA 1.181 57.098 56.048 -0.219 0.000 0.999 69 H CB -1.084 28.613 29.762 -0.109 0.000 1.601 69 H HN 1.811 nan 8.280 nan 0.000 0.319 70 G N 1.112 109.673 108.800 -0.397 0.000 2.196 70 G HA2 -0.313 3.648 3.960 0.001 0.000 0.268 70 G HA3 -0.313 3.648 3.960 0.001 0.000 0.268 70 G C 0.123 174.819 174.900 -0.340 0.000 0.975 70 G CA 0.891 45.876 45.100 -0.192 0.000 0.648 70 G HN 0.600 nan 8.290 nan 0.000 0.538 71 E N 0.203 119.956 120.200 -0.745 0.000 2.234 71 E HA 0.400 4.751 4.350 0.001 0.000 0.266 71 E C -0.572 175.854 176.600 -0.290 0.000 0.877 71 E CA -0.618 55.581 56.400 -0.335 0.000 0.758 71 E CB 1.556 31.161 29.700 -0.158 0.000 1.170 71 E HN 0.439 nan 8.360 nan 0.000 0.415 72 E N 1.809 122.076 120.200 0.110 0.000 2.180 72 E HA 0.039 4.389 4.350 0.001 0.000 0.283 72 E C -0.915 175.724 176.600 0.065 0.000 1.061 72 E CA -0.256 56.276 56.400 0.218 0.000 0.861 72 E CB 0.573 30.416 29.700 0.238 0.000 1.056 72 E HN 0.169 nan 8.360 nan 0.000 0.407 73 D N 4.983 125.398 120.400 0.026 0.000 2.456 73 D HA 0.048 4.689 4.640 0.001 0.000 0.219 73 D C 0.597 176.888 176.300 -0.013 0.000 1.126 73 D CA -0.383 53.613 54.000 -0.007 0.000 0.890 73 D CB 0.617 41.402 40.800 -0.025 0.000 1.025 73 D HN 0.336 nan 8.370 nan 0.000 0.511 74 L N 3.961 125.184 121.223 0.001 0.000 1.961 74 L HA -0.132 4.208 4.340 0.001 0.000 0.210 74 L C 2.259 179.122 176.870 -0.012 0.000 1.072 74 L CA 1.560 56.398 54.840 -0.002 0.000 0.749 74 L CB -0.832 41.231 42.059 0.006 0.000 0.889 74 L HN 0.488 nan 8.230 nan 0.000 0.432 75 K N -1.326 119.067 120.400 -0.010 0.000 2.495 75 K HA -0.335 3.985 4.320 0.001 0.000 0.209 75 K C 1.989 178.580 176.600 -0.015 0.000 0.969 75 K CA 2.384 58.664 56.287 -0.011 0.000 0.901 75 K CB -1.007 31.488 32.500 -0.007 0.000 1.111 75 K HN 0.262 nan 8.250 nan 0.000 0.506 76 V N 1.360 121.261 119.914 -0.023 0.000 2.500 76 V HA -0.119 4.001 4.120 0.001 0.000 0.243 76 V C 0.884 176.969 176.094 -0.016 0.000 1.039 76 V CA 0.797 63.082 62.300 -0.024 0.000 1.053 76 V CB -0.137 31.658 31.823 -0.046 0.000 0.695 76 V HN 0.483 nan 8.190 nan 0.000 0.463 77 Q N 0.959 120.745 119.800 -0.023 0.000 2.333 77 Q HA -0.097 4.243 4.340 0.001 0.000 0.299 77 Q C 0.406 176.451 176.000 0.074 0.000 1.067 77 Q CA 0.315 56.123 55.803 0.008 0.000 0.943 77 Q CB 0.078 28.817 28.738 0.000 0.000 1.233 77 Q HN 0.652 nan 8.270 nan 0.000 0.401 78 H N 2.003 121.116 119.070 0.072 0.000 2.871 78 H HA -0.012 4.544 4.556 0.001 0.000 0.377 78 H C 0.112 175.528 175.328 0.146 0.000 1.307 78 H CA 0.967 57.093 56.048 0.130 0.000 1.449 78 H CB 0.983 30.866 29.762 0.201 0.000 1.452 78 H HN 0.896 nan 8.280 nan 0.000 0.619 79 S N 0.892 116.231 115.700 -0.601 0.000 2.478 79 S HA -0.100 4.370 4.470 0.001 0.000 0.222 79 S C 2.079 176.636 174.600 -0.072 0.000 1.008 79 S CA 0.583 58.602 58.200 -0.301 0.000 0.928 79 S CB 0.096 63.043 63.200 -0.421 0.000 0.781 79 S HN 0.666 nan 8.310 nan 0.000 0.518 80 S N 0.600 116.381 115.700 0.134 0.000 2.474 80 S HA -0.015 4.455 4.470 0.001 0.000 0.235 80 S C 1.148 175.546 174.600 -0.338 0.000 0.997 80 S CA 0.622 58.754 58.200 -0.112 0.000 0.949 80 S CB -0.541 62.523 63.200 -0.226 0.000 0.766 80 S HN 0.633 nan 8.310 nan 0.000 0.517 81 Y N 0.721 121.065 120.300 0.072 0.000 2.481 81 Y HA 0.368 4.918 4.550 0.001 0.000 0.258 81 Y C 2.324 178.221 175.900 -0.005 0.000 1.103 81 Y CA -0.810 57.304 58.100 0.024 0.000 1.287 81 Y CB -0.015 38.466 38.460 0.036 0.000 1.108 81 Y HN -0.029 nan 8.280 nan 0.000 0.529 82 R N 0.746 121.306 120.500 0.100 0.000 2.227 82 R HA -0.289 4.051 4.340 0.001 0.000 0.246 82 R C 1.156 177.476 176.300 0.033 0.000 1.119 82 R CA 2.067 58.194 56.100 0.045 0.000 0.930 82 R CB -0.632 29.666 30.300 -0.004 0.000 0.912 82 R HN 0.344 nan 8.270 nan 0.000 0.435 83 Q N -1.050 118.757 119.800 0.012 0.000 2.247 83 Q HA 0.094 4.435 4.340 0.001 0.000 0.211 83 Q C 1.249 177.249 176.000 -0.000 0.000 0.861 83 Q CA 0.304 56.107 55.803 0.001 0.000 0.949 83 Q CB 0.601 29.331 28.738 -0.013 0.000 1.115 83 Q HN 0.451 nan 8.270 nan 0.000 0.507 84 R N -2.261 118.249 120.500 0.016 0.000 2.419 84 R HA 0.580 4.921 4.340 0.001 0.000 0.235 84 R C 0.243 176.561 176.300 0.030 0.000 0.899 84 R CA 0.227 56.330 56.100 0.005 0.000 1.048 84 R CB 0.605 30.890 30.300 -0.025 0.000 1.182 84 R HN -0.001 nan 8.270 nan 0.000 0.544 85 A N 2.309 125.174 122.820 0.076 0.000 2.312 85 A HA 0.746 5.066 4.320 0.001 0.000 0.328 85 A C -0.536 177.034 177.584 -0.022 0.000 1.158 85 A CA -0.847 51.210 52.037 0.034 0.000 0.821 85 A CB 0.849 19.893 19.000 0.073 0.000 1.170 85 A HN 0.508 nan 8.150 nan 0.000 0.490 86 R N 0.289 120.741 120.500 -0.080 0.000 2.728 86 R HA 0.634 4.975 4.340 0.001 0.000 0.274 86 R C -2.338 173.890 176.300 -0.120 0.000 1.032 86 R CA -0.848 55.209 56.100 -0.073 0.000 0.866 86 R CB 0.703 30.974 30.300 -0.048 0.000 1.263 86 R HN 0.603 nan 8.270 nan 0.000 0.475 87 L N 1.868 123.037 121.223 -0.089 0.000 2.287 87 L HA 0.426 4.767 4.340 0.001 0.000 0.287 87 L C -1.136 175.668 176.870 -0.111 0.000 1.022 87 L CA -0.895 53.879 54.840 -0.111 0.000 0.814 87 L CB 1.536 43.521 42.059 -0.123 0.000 1.217 87 L HN 0.622 nan 8.230 nan 0.000 0.420 88 L N 6.283 127.448 121.223 -0.096 0.000 2.565 88 L HA 0.131 4.471 4.340 0.001 0.000 0.275 88 L C 1.381 178.211 176.870 -0.067 0.000 1.137 88 L CA 0.680 55.478 54.840 -0.070 0.000 0.915 88 L CB 0.025 42.049 42.059 -0.058 0.000 1.232 88 L HN 0.671 nan 8.230 nan 0.000 0.473 89 K N 1.730 122.094 120.400 -0.060 0.000 2.025 89 K HA -0.143 4.178 4.320 0.001 0.000 0.207 89 K C 1.406 177.992 176.600 -0.023 0.000 1.049 89 K CA 1.499 57.750 56.287 -0.061 0.000 0.933 89 K CB -0.113 32.377 32.500 -0.018 0.000 0.714 89 K HN 0.752 nan 8.250 nan 0.000 0.438 90 D N 1.603 121.997 120.400 -0.009 0.000 2.158 90 D HA -0.239 4.402 4.640 0.001 0.000 0.197 90 D C 1.713 178.010 176.300 -0.004 0.000 0.995 90 D CA 1.284 55.283 54.000 -0.000 0.000 0.846 90 D CB -0.387 40.411 40.800 -0.003 0.000 0.941 90 D HN 0.093 nan 8.370 nan 0.000 0.456 91 Q N -0.185 119.610 119.800 -0.008 0.000 2.234 91 Q HA -0.067 4.274 4.340 0.001 0.000 0.206 91 Q C 2.391 178.400 176.000 0.015 0.000 0.980 91 Q CA 0.442 56.244 55.803 -0.002 0.000 0.869 91 Q CB -0.335 28.407 28.738 0.007 0.000 0.912 91 Q HN 0.353 nan 8.270 nan 0.000 0.436 92 L N 0.502 121.749 121.223 0.040 0.000 2.042 92 L HA -0.132 4.208 4.340 0.001 0.000 0.210 92 L C 2.283 179.179 176.870 0.044 0.000 1.076 92 L CA 1.546 56.459 54.840 0.122 0.000 0.749 92 L CB -1.643 40.461 42.059 0.074 0.000 0.893 92 L HN 0.068 nan 8.230 nan 0.000 0.432 93 S N -0.121 115.581 115.700 0.005 0.000 2.407 93 S HA -0.169 4.301 4.470 0.001 0.000 0.235 93 S C 1.869 176.403 174.600 -0.110 0.000 1.036 93 S CA 1.388 59.569 58.200 -0.030 0.000 1.013 93 S CB -0.364 62.832 63.200 -0.006 0.000 0.820 93 S HN 0.450 nan 8.310 nan 0.000 0.476 94 L N -0.332 120.812 121.223 -0.133 0.000 2.513 94 L HA 0.363 4.703 4.340 0.001 0.000 0.222 94 L C 1.456 178.134 176.870 -0.320 0.000 1.096 94 L CA 0.353 55.091 54.840 -0.170 0.000 0.857 94 L CB -0.277 41.720 42.059 -0.104 0.000 1.026 94 L HN 0.452 nan 8.230 nan 0.000 0.469 95 G N 1.095 109.583 108.800 -0.520 0.000 2.173 95 G HA2 -0.233 3.728 3.960 0.001 0.000 0.174 95 G HA3 -0.233 3.728 3.960 0.001 0.000 0.174 95 G C -0.431 174.158 174.900 -0.518 0.000 1.025 95 G CA -0.405 44.032 45.100 -1.105 0.000 0.706 95 G HN 0.323 nan 8.290 nan 0.000 0.499 96 N N 0.361 119.027 118.700 -0.058 0.000 2.573 96 N HA 0.632 5.373 4.740 0.001 0.000 0.262 96 N C 0.182 175.879 175.510 0.313 0.000 1.029 96 N CA 0.405 53.547 53.050 0.154 0.000 0.882 96 N CB 1.100 39.617 38.487 0.050 0.000 1.204 96 N HN 0.714 nan 8.380 nan 0.000 0.519 97 A N 2.504 125.577 122.820 0.422 0.000 2.671 97 A HA 0.582 4.903 4.320 0.001 0.000 0.306 97 A C 0.151 177.990 177.584 0.425 0.000 1.473 97 A CA -0.486 51.757 52.037 0.343 0.000 1.155 97 A CB -0.522 18.584 19.000 0.177 0.000 1.123 97 A HN 0.633 nan 8.150 nan 0.000 0.545 98 A N 3.098 126.040 122.820 0.203 0.000 2.294 98 A HA 0.553 4.873 4.320 0.001 0.000 0.316 98 A C -0.292 177.192 177.584 -0.166 0.000 1.359 98 A CA -0.446 51.608 52.037 0.030 0.000 0.956 98 A CB 0.011 19.004 19.000 -0.012 0.000 1.155 98 A HN 1.115 nan 8.150 nan 0.000 0.544 99 L N 1.968 122.878 121.223 -0.522 0.000 2.312 99 L HA 0.485 4.825 4.340 0.001 0.000 0.281 99 L C 0.031 176.572 176.870 -0.549 0.000 1.070 99 L CA 0.260 54.626 54.840 -0.791 0.000 0.805 99 L CB 1.277 42.322 42.059 -1.689 0.000 1.174 99 L HN 0.741 nan 8.230 nan 0.000 0.434 100 Q N 4.534 124.107 119.800 -0.378 0.000 2.330 100 Q HA 0.526 4.867 4.340 0.001 0.000 0.269 100 Q C -1.587 174.283 176.000 -0.217 0.000 1.022 100 Q CA -0.792 54.847 55.803 -0.273 0.000 0.796 100 Q CB 1.651 30.282 28.738 -0.180 0.000 1.271 100 Q HN 0.608 nan 8.270 nan 0.000 0.450 101 I N 3.114 123.562 120.570 -0.203 0.000 2.474 101 I HA 0.371 4.542 4.170 0.001 0.000 0.294 101 I C 0.375 176.425 176.117 -0.111 0.000 1.005 101 I CA -0.465 60.763 61.300 -0.122 0.000 1.113 101 I CB 1.409 39.351 38.000 -0.098 0.000 1.289 101 I HN 0.659 nan 8.210 nan 0.000 0.436 102 T N 0.030 114.534 114.554 -0.084 0.000 2.940 102 T HA 0.404 4.754 4.350 0.001 0.000 0.288 102 T C 0.083 174.719 174.700 -0.107 0.000 1.033 102 T CA -0.539 61.507 62.100 -0.090 0.000 1.033 102 T CB 1.737 70.562 68.868 -0.071 0.000 1.079 102 T HN 0.596 nan 8.240 nan 0.000 0.496 103 D N 0.348 120.673 120.400 -0.125 0.000 2.689 103 D HA -0.152 4.488 4.640 0.001 0.000 0.237 103 D C -0.085 176.067 176.300 -0.246 0.000 1.148 103 D CA 0.246 54.142 54.000 -0.172 0.000 0.656 103 D CB -1.391 39.324 40.800 -0.143 0.000 1.050 103 D HN 0.587 nan 8.370 nan 0.000 0.426 104 V N 1.388 121.159 119.914 -0.239 0.000 2.539 104 V HA -0.116 4.005 4.120 0.001 0.000 0.300 104 V C 1.305 177.124 176.094 -0.458 0.000 1.019 104 V CA 0.665 62.813 62.300 -0.254 0.000 1.160 104 V CB 0.710 32.423 31.823 -0.183 0.000 0.901 104 V HN 0.104 nan 8.190 nan 0.000 0.481 105 K N 3.470 123.648 120.400 -0.371 0.000 2.502 105 K HA 0.410 4.730 4.320 0.001 0.000 0.252 105 K C 0.730 177.237 176.600 -0.154 0.000 1.043 105 K CA -0.886 55.142 56.287 -0.432 0.000 0.999 105 K CB 0.823 33.177 32.500 -0.243 0.000 1.343 105 K HN 0.313 nan 8.250 nan 0.000 0.513 106 L N 1.563 122.803 121.223 0.029 0.000 2.209 106 L HA -0.078 4.262 4.340 0.001 0.000 0.207 106 L C 1.957 178.792 176.870 -0.058 0.000 1.094 106 L CA 1.664 56.508 54.840 0.008 0.000 0.790 106 L CB -0.529 41.478 42.059 -0.087 0.000 0.932 106 L HN 0.466 nan 8.230 nan 0.000 0.447 107 Q N -0.556 119.203 119.800 -0.068 0.000 2.119 107 Q HA -0.158 4.182 4.340 0.001 0.000 0.201 107 Q C 1.462 177.442 176.000 -0.033 0.000 0.972 107 Q CA 1.384 57.147 55.803 -0.067 0.000 0.847 107 Q CB -0.433 28.251 28.738 -0.089 0.000 0.903 107 Q HN 0.324 nan 8.270 nan 0.000 0.433 108 D N 0.476 120.864 120.400 -0.021 0.000 2.417 108 D HA -0.029 4.611 4.640 0.001 0.000 0.225 108 D C -0.258 176.144 176.300 0.169 0.000 0.983 108 D CA 0.737 54.785 54.000 0.082 0.000 0.949 108 D CB -0.340 40.492 40.800 0.054 0.000 0.879 108 D HN 0.296 nan 8.370 nan 0.000 0.520 109 A N -0.477 122.399 122.820 0.094 0.000 2.304 109 A HA 0.716 5.036 4.320 0.001 0.000 0.301 109 A C 0.926 178.567 177.584 0.096 0.000 1.132 109 A CA 0.364 52.479 52.037 0.131 0.000 0.819 109 A CB 1.164 20.210 19.000 0.076 0.000 1.094 109 A HN 0.253 nan 8.150 nan 0.000 0.492 110 G N -1.129 107.754 108.800 0.139 0.000 2.332 110 G HA2 0.414 4.375 3.960 0.001 0.000 0.265 110 G HA3 0.414 4.375 3.960 0.001 0.000 0.265 110 G C -1.471 173.486 174.900 0.096 0.000 1.329 110 G CA -0.056 45.071 45.100 0.044 0.000 0.949 110 G HN 1.354 nan 8.290 nan 0.000 0.476 111 V N 1.048 120.958 119.914 -0.007 0.000 2.357 111 V HA 0.577 4.698 4.120 0.001 0.000 0.284 111 V C -0.969 175.120 176.094 -0.008 0.000 1.018 111 V CA -0.616 61.732 62.300 0.081 0.000 0.841 111 V CB 0.762 32.632 31.823 0.078 0.000 0.991 111 V HN 0.549 nan 8.190 nan 0.000 0.437 112 Y N 3.948 124.321 120.300 0.121 0.000 2.323 112 Y HA 0.637 5.188 4.550 0.001 0.000 0.331 112 Y C 0.708 176.741 175.900 0.221 0.000 1.092 112 Y CA -0.583 57.621 58.100 0.174 0.000 1.150 112 Y CB 1.304 39.873 38.460 0.181 0.000 1.200 112 Y HN 0.486 nan 8.280 nan 0.000 0.472 113 R N 2.052 122.747 120.500 0.326 0.000 2.514 113 R HA 0.669 5.010 4.340 0.001 0.000 0.301 113 R C -1.283 175.055 176.300 0.064 0.000 0.962 113 R CA -0.765 55.457 56.100 0.203 0.000 0.882 113 R CB 1.258 31.620 30.300 0.104 0.000 1.143 113 R HN 0.833 nan 8.270 nan 0.000 0.452 114 c N 2.985 121.475 118.600 -0.183 0.000 2.319 114 c HA 0.653 5.224 4.570 0.001 0.000 0.323 114 c C -0.243 173.663 174.090 -0.307 0.000 1.277 114 c CA -1.141 54.772 56.329 -0.695 0.000 1.517 114 c CB 0.768 42.389 42.510 -1.481 0.000 2.206 114 c HN 0.693 nan 8.230 nan 0.000 0.486 115 M N 5.353 124.793 119.600 -0.266 0.000 2.047 115 M HA 0.497 4.978 4.480 0.001 0.000 0.342 115 M C -0.889 175.308 176.300 -0.172 0.000 1.058 115 M CA -0.664 54.564 55.300 -0.121 0.000 0.991 115 M CB 0.242 32.785 32.600 -0.094 0.000 1.474 115 M HN 0.652 nan 8.290 nan 0.000 0.419 116 I N 1.512 122.005 120.570 -0.128 0.000 2.378 116 I HA 0.420 4.591 4.170 0.001 0.000 0.291 116 I C 0.155 176.238 176.117 -0.057 0.000 0.992 116 I CA -0.432 60.775 61.300 -0.155 0.000 1.154 116 I CB 2.044 39.877 38.000 -0.279 0.000 1.315 116 I HN 0.691 nan 8.210 nan 0.000 0.448 117 S N 6.432 122.062 115.700 -0.117 0.000 2.596 117 S HA 0.604 5.075 4.470 0.001 0.000 0.318 117 S C -1.364 173.213 174.600 -0.037 0.000 1.097 117 S CA -0.370 57.734 58.200 -0.159 0.000 1.080 117 S CB 0.415 63.515 63.200 -0.166 0.000 0.991 117 S HN 0.524 nan 8.310 nan 0.000 0.471 118 Y N 4.265 124.399 120.300 -0.278 0.000 2.234 118 Y HA 0.449 5.000 4.550 0.001 0.000 0.317 118 Y C 0.392 176.199 175.900 -0.155 0.000 1.220 118 Y CA 0.410 58.469 58.100 -0.068 0.000 1.311 118 Y CB 0.187 38.761 38.460 0.191 0.000 1.266 118 Y HN 1.040 nan 8.280 nan 0.000 0.396 119 G N 3.011 111.671 108.800 -0.233 0.000 3.127 119 G HA2 -0.199 3.761 3.960 0.001 0.000 0.280 119 G HA3 -0.199 3.761 3.960 0.001 0.000 0.280 119 G C 0.688 175.370 174.900 -0.364 0.000 1.491 119 G CA 0.094 45.085 45.100 -0.182 0.000 1.029 119 G HN 1.399 nan 8.290 nan 0.000 0.582 120 G N -0.062 108.323 108.800 -0.691 0.000 2.504 120 G HA2 0.720 4.680 3.960 0.001 0.000 0.257 120 G HA3 0.720 4.680 3.960 0.001 0.000 0.257 120 G C 0.026 174.272 174.900 -1.090 0.000 1.451 120 G CA 0.848 45.501 45.100 -0.745 0.000 1.059 120 G HN 2.156 nan 8.290 nan 0.000 0.550 121 A N -0.295 122.169 122.820 -0.594 0.000 2.476 121 A HA 0.601 4.922 4.320 0.001 0.000 0.280 121 A C -1.399 176.269 177.584 0.139 0.000 1.081 121 A CA -0.442 51.428 52.037 -0.280 0.000 0.753 121 A CB 1.772 20.662 19.000 -0.183 0.000 1.248 121 A HN 0.506 nan 8.150 nan 0.000 0.424 122 D N 0.306 120.970 120.400 0.441 0.000 2.497 122 D HA 0.730 5.371 4.640 0.001 0.000 0.243 122 D C -1.390 175.028 176.300 0.198 0.000 1.039 122 D CA 0.133 54.312 54.000 0.297 0.000 1.052 122 D CB 1.801 42.739 40.800 0.230 0.000 1.344 122 D HN 0.594 nan 8.370 nan 0.000 0.553 123 Y N -0.950 119.364 120.300 0.023 0.000 2.401 123 Y HA 0.577 5.127 4.550 0.001 0.000 0.330 123 Y C -1.313 174.578 175.900 -0.015 0.000 1.071 123 Y CA -0.840 57.241 58.100 -0.033 0.000 1.049 123 Y CB 1.210 39.648 38.460 -0.038 0.000 1.239 123 Y HN -0.058 nan 8.280 nan 0.000 0.437 124 K N 3.836 124.177 120.400 -0.097 0.000 2.395 124 K HA 0.595 4.916 4.320 0.001 0.000 0.245 124 K C -1.133 175.534 176.600 0.112 0.000 1.017 124 K CA -1.186 55.043 56.287 -0.097 0.000 0.852 124 K CB 2.700 35.154 32.500 -0.077 0.000 1.311 124 K HN 0.874 nan 8.250 nan 0.000 0.452 125 R N 0.854 121.433 120.500 0.132 0.000 2.534 125 R HA 0.521 4.861 4.340 0.001 0.000 0.301 125 R C -0.511 175.914 176.300 0.207 0.000 0.961 125 R CA -0.622 55.599 56.100 0.202 0.000 0.871 125 R CB 1.268 31.689 30.300 0.201 0.000 1.170 125 R HN 0.469 nan 8.270 nan 0.000 0.446 126 I N 1.846 122.583 120.570 0.279 0.000 2.378 126 I HA 0.219 4.390 4.170 0.001 0.000 0.291 126 I C 0.038 176.331 176.117 0.293 0.000 0.992 126 I CA -0.429 61.037 61.300 0.277 0.000 1.154 126 I CB 2.296 40.462 38.000 0.276 0.000 1.315 126 I HN 0.461 nan 8.210 nan 0.000 0.448 127 T N 5.705 120.402 114.554 0.238 0.000 2.832 127 T HA 0.351 4.701 4.350 0.001 0.000 0.296 127 T C -0.162 174.679 174.700 0.235 0.000 0.968 127 T CA -0.338 61.896 62.100 0.224 0.000 1.107 127 T CB 1.152 70.113 68.868 0.154 0.000 0.916 127 T HN 0.187 nan 8.240 nan 0.000 0.517 128 V N 4.671 124.741 119.914 0.261 0.000 2.376 128 V HA 0.344 4.465 4.120 0.001 0.000 0.287 128 V C 0.041 176.233 176.094 0.163 0.000 1.015 128 V CA -0.827 61.591 62.300 0.197 0.000 0.834 128 V CB 1.375 33.261 31.823 0.105 0.000 1.001 128 V HN 0.726 nan 8.190 nan 0.000 0.428 129 K N 3.568 124.045 120.400 0.127 0.000 2.234 129 K HA 0.605 4.926 4.320 0.001 0.000 0.277 129 K C -0.802 175.850 176.600 0.086 0.000 1.038 129 K CA -0.386 55.962 56.287 0.101 0.000 0.888 129 K CB 1.787 34.340 32.500 0.089 0.000 1.091 129 K HN 0.487 nan 8.250 nan 0.000 0.467 130 V N 4.154 124.115 119.914 0.078 0.000 2.333 130 V HA 0.183 4.304 4.120 0.001 0.000 0.274 130 V C -0.386 175.759 176.094 0.086 0.000 1.028 130 V CA -1.041 61.302 62.300 0.072 0.000 0.851 130 V CB 0.887 32.746 31.823 0.059 0.000 1.000 130 V HN 0.676 nan 8.190 nan 0.000 0.456 131 N N 3.450 122.202 118.700 0.086 0.000 2.455 131 N HA 0.604 5.345 4.740 0.001 0.000 0.280 131 N C -0.006 175.550 175.510 0.076 0.000 1.055 131 N CA -0.170 52.932 53.050 0.087 0.000 0.961 131 N CB 1.756 40.292 38.487 0.082 0.000 1.121 131 N HN 0.832 nan 8.380 nan 0.000 0.476 132 A N 3.457 126.294 122.820 0.029 0.000 2.801 132 A HA 0.407 4.728 4.320 0.001 0.000 0.344 132 A C -2.401 175.066 177.584 -0.194 0.000 1.322 132 A CA -1.292 50.692 52.037 -0.089 0.000 0.913 132 A CB 0.071 18.904 19.000 -0.278 0.000 1.140 132 A HN 0.407 nan 8.150 nan 0.000 0.487 133 P HA 0.176 nan 4.420 nan 0.000 0.284 133 P C -0.916 176.160 177.300 -0.373 0.000 1.253 133 P CA -0.239 62.759 63.100 -0.171 0.000 0.800 133 P CB 0.496 32.166 31.700 -0.050 0.000 0.961 134 Y N 2.781 122.901 120.300 -0.300 0.000 2.529 134 Y HA 0.017 4.568 4.550 0.001 0.000 0.342 134 Y C 1.466 176.966 175.900 -0.668 0.000 1.249 134 Y CA 0.505 58.351 58.100 -0.423 0.000 1.810 134 Y CB -1.018 37.247 38.460 -0.326 0.000 1.653 134 Y HN 0.409 nan 8.280 nan 0.000 0.451 135 N N -0.784 117.630 118.700 -0.477 0.000 2.143 135 N HA 0.063 4.804 4.740 0.001 0.000 0.222 135 N C -0.577 174.808 175.510 -0.207 0.000 1.264 135 N CA -0.267 52.511 53.050 -0.454 0.000 0.897 135 N CB 0.304 38.511 38.487 -0.467 0.000 1.092 135 N HN 0.086 nan 8.380 nan 0.000 0.516 136 K N 1.263 121.547 120.400 -0.194 0.000 2.357 136 K HA 0.432 4.752 4.320 0.001 0.000 0.251 136 K C -0.788 175.729 176.600 -0.139 0.000 1.069 136 K CA -0.009 56.206 56.287 -0.120 0.000 0.994 136 K CB 0.981 33.423 32.500 -0.098 0.000 1.411 136 K HN 0.191 nan 8.250 nan 0.000 0.450 137 I N 2.797 123.300 120.570 -0.110 0.000 2.312 137 I HA 0.198 4.369 4.170 0.001 0.000 0.290 137 I C -0.147 175.967 176.117 -0.005 0.000 1.008 137 I CA -0.774 60.466 61.300 -0.101 0.000 1.226 137 I CB 0.813 38.770 38.000 -0.072 0.000 1.371 137 I HN 0.433 nan 8.210 nan 0.000 0.468 138 N N 7.069 125.778 118.700 0.015 0.000 2.509 138 N HA 0.378 5.118 4.740 0.001 0.000 0.287 138 N C -0.775 174.795 175.510 0.100 0.000 1.121 138 N CA -0.520 52.562 53.050 0.053 0.000 0.977 138 N CB 1.801 40.315 38.487 0.046 0.000 1.167 138 N HN 0.614 nan 8.380 nan 0.000 0.476 139 Q N -0.123 119.737 119.800 0.100 0.000 2.340 139 Q HA 0.567 4.908 4.340 0.001 0.000 0.276 139 Q C -1.422 174.644 176.000 0.110 0.000 1.048 139 Q CA -0.979 54.901 55.803 0.128 0.000 0.832 139 Q CB 2.513 31.330 28.738 0.132 0.000 1.373 139 Q HN 0.468 nan 8.270 nan 0.000 0.409 140 R N 2.586 123.160 120.500 0.123 0.000 2.686 140 R HA 0.659 5.000 4.340 0.001 0.000 0.283 140 R C -1.311 175.042 176.300 0.089 0.000 0.978 140 R CA -0.669 55.487 56.100 0.093 0.000 0.897 140 R CB 1.656 32.002 30.300 0.078 0.000 1.192 140 R HN 0.807 nan 8.270 nan 0.000 0.457 141 I N 6.182 126.795 120.570 0.072 0.000 2.439 141 I HA 0.311 4.482 4.170 0.001 0.000 0.283 141 I C -0.735 175.429 176.117 0.077 0.000 1.023 141 I CA -0.677 60.661 61.300 0.064 0.000 1.100 141 I CB 1.570 39.604 38.000 0.056 0.000 1.238 141 I HN 0.402 nan 8.210 nan 0.000 0.445 142 L N 6.093 127.358 121.223 0.071 0.000 2.334 142 L HA 0.509 4.849 4.340 0.001 0.000 0.273 142 L C -0.021 176.879 176.870 0.049 0.000 1.013 142 L CA -1.044 53.828 54.840 0.054 0.000 0.816 142 L CB 2.567 44.632 42.059 0.009 0.000 1.278 142 L HN 0.338 nan 8.230 nan 0.000 0.431 143 V N 4.370 124.273 119.914 -0.019 0.000 2.322 143 V HA 0.113 4.233 4.120 0.001 0.000 0.258 143 V C 0.796 176.781 176.094 -0.182 0.000 1.074 143 V CA -0.008 62.151 62.300 -0.234 0.000 0.909 143 V CB 1.253 32.971 31.823 -0.175 0.000 1.090 143 V HN 0.661 nan 8.190 nan 0.000 0.486 144 V N 4.782 124.573 119.914 -0.205 0.000 2.667 144 V HA 0.092 4.212 4.120 0.001 0.000 0.252 144 V C 0.837 176.856 176.094 -0.124 0.000 1.065 144 V CA 1.829 64.049 62.300 -0.133 0.000 1.083 144 V CB -0.309 31.442 31.823 -0.120 0.000 0.692 144 V HN 1.013 nan 8.190 nan 0.000 0.468 145 D N -1.690 118.610 120.400 -0.165 0.000 2.296 145 D HA 0.139 4.780 4.640 0.001 0.000 0.224 145 D C -2.112 174.104 176.300 -0.140 0.000 1.324 145 D CA -0.947 52.979 54.000 -0.124 0.000 0.940 145 D CB 1.731 42.471 40.800 -0.100 0.000 1.492 145 D HN 0.015 nan 8.370 nan 0.000 0.531 146 P HA -0.110 nan 4.420 nan 0.000 0.217 146 P C 1.584 178.851 177.300 -0.055 0.000 1.150 146 P CA 0.495 63.542 63.100 -0.089 0.000 0.832 146 P CB 0.507 32.175 31.700 -0.055 0.000 0.787 147 V N 0.050 119.937 119.914 -0.045 0.000 2.469 147 V HA -0.173 3.947 4.120 0.001 0.000 0.251 147 V C 2.289 178.365 176.094 -0.029 0.000 1.064 147 V CA 2.412 64.694 62.300 -0.030 0.000 1.066 147 V CB -1.983 29.825 31.823 -0.026 0.000 0.667 147 V HN 0.192 nan 8.190 nan 0.000 0.461 148 T N -0.548 113.980 114.554 -0.043 0.000 3.086 148 T HA 0.066 4.416 4.350 0.001 0.000 0.250 148 T C 1.131 175.813 174.700 -0.030 0.000 1.074 148 T CA 0.854 62.933 62.100 -0.035 0.000 0.988 148 T CB -0.137 68.703 68.868 -0.046 0.000 0.988 148 T HN 0.819 nan 8.240 nan 0.000 0.530 149 S N 1.358 117.030 115.700 -0.047 0.000 3.521 149 S HA -0.248 4.223 4.470 0.001 0.000 0.362 149 S C -0.145 174.427 174.600 -0.046 0.000 1.044 149 S CA 0.686 58.868 58.200 -0.030 0.000 1.091 149 S CB -2.034 61.214 63.200 0.080 0.000 0.908 149 S HN 0.779 nan 8.310 nan 0.000 0.473 150 E N 0.590 120.699 120.200 -0.152 0.000 2.283 150 E HA 0.462 4.812 4.350 0.001 0.000 0.278 150 E C -0.239 176.171 176.600 -0.317 0.000 1.027 150 E CA -0.635 55.689 56.400 -0.126 0.000 0.843 150 E CB 0.509 30.145 29.700 -0.107 0.000 1.062 150 E HN 0.688 nan 8.360 nan 0.000 0.401 151 H N 1.474 120.475 119.070 -0.115 0.000 2.747 151 H HA 0.238 4.795 4.556 0.001 0.000 0.371 151 H C -0.867 174.359 175.328 -0.170 0.000 1.161 151 H CA -0.763 55.207 56.048 -0.130 0.000 1.167 151 H CB 1.549 31.223 29.762 -0.147 0.000 1.732 151 H HN 0.435 nan 8.280 nan 0.000 0.544 152 E N 2.988 123.170 120.200 -0.031 0.000 2.109 152 E HA 0.296 4.646 4.350 0.001 0.000 0.278 152 E C -1.058 175.498 176.600 -0.073 0.000 0.954 152 E CA -0.540 55.808 56.400 -0.086 0.000 0.779 152 E CB 0.602 30.262 29.700 -0.065 0.000 1.093 152 E HN 0.429 nan 8.360 nan 0.000 0.401 153 L N 3.883 124.999 121.223 -0.178 0.000 2.309 153 L HA 0.510 4.850 4.340 0.001 0.000 0.282 153 L C -0.208 176.665 176.870 0.006 0.000 1.036 153 L CA -0.731 54.049 54.840 -0.100 0.000 0.806 153 L CB 1.626 43.573 42.059 -0.187 0.000 1.220 153 L HN 0.528 nan 8.230 nan 0.000 0.429 154 T N -0.074 114.603 114.554 0.204 0.000 2.900 154 T HA 0.585 4.936 4.350 0.001 0.000 0.295 154 T C -0.777 174.130 174.700 0.345 0.000 1.044 154 T CA -0.536 61.737 62.100 0.289 0.000 0.995 154 T CB 1.943 70.904 68.868 0.155 0.000 1.072 154 T HN 0.551 nan 8.240 nan 0.000 0.473 155 c N 1.803 120.605 118.600 0.337 0.000 2.686 155 c HA 0.802 5.372 4.570 0.001 0.000 0.318 155 c C -0.743 173.552 174.090 0.342 0.000 1.160 155 c CA -0.600 55.889 56.329 0.267 0.000 1.396 155 c CB 1.856 44.436 42.510 0.116 0.000 1.924 155 c HN 1.059 nan 8.230 nan 0.000 0.471 156 Q N 1.865 121.872 119.800 0.344 0.000 2.379 156 Q HA 0.808 5.148 4.340 0.001 0.000 0.278 156 Q C -1.440 174.619 176.000 0.098 0.000 1.068 156 Q CA -0.288 55.699 55.803 0.307 0.000 0.816 156 Q CB 2.183 31.026 28.738 0.176 0.000 1.387 156 Q HN 1.043 nan 8.270 nan 0.000 0.413 157 A N 2.667 125.496 122.820 0.016 0.000 2.605 157 A HA 0.562 4.883 4.320 0.001 0.000 0.294 157 A C -1.701 175.963 177.584 0.133 0.000 1.062 157 A CA -0.772 51.162 52.037 -0.172 0.000 0.682 157 A CB 1.739 20.273 19.000 -0.776 0.000 1.278 157 A HN 0.747 nan 8.150 nan 0.000 0.410 158 E N 0.035 120.236 120.200 0.002 0.000 2.212 158 E HA 0.708 5.059 4.350 0.001 0.000 0.270 158 E C 0.217 176.442 176.600 -0.626 0.000 0.956 158 E CA -0.468 55.873 56.400 -0.098 0.000 0.825 158 E CB 2.312 31.936 29.700 -0.127 0.000 1.167 158 E HN 1.172 nan 8.360 nan 0.000 0.400 159 G N 0.725 108.959 108.800 -0.943 0.000 2.435 159 G HA2 0.364 4.325 3.960 0.001 0.000 0.296 159 G HA3 0.364 4.325 3.960 0.001 0.000 0.296 159 G C -2.161 172.421 174.900 -0.530 0.000 1.240 159 G CA -0.545 43.844 45.100 -1.185 0.000 0.872 159 G HN 0.416 nan 8.290 nan 0.000 0.480 160 Y N 0.724 120.768 120.300 -0.427 0.000 2.521 160 Y HA 0.529 5.079 4.550 0.001 0.000 0.326 160 Y C -2.356 173.590 175.900 0.076 0.000 1.176 160 Y CA -1.028 57.024 58.100 -0.080 0.000 1.079 160 Y CB 2.407 40.729 38.460 -0.230 0.000 1.341 160 Y HN 0.626 nan 8.280 nan 0.000 0.456 161 P HA 0.108 nan 4.420 nan 0.000 0.306 161 P C -1.009 176.425 177.300 0.223 0.000 1.301 161 P CA -0.186 62.691 63.100 -0.371 0.000 0.744 161 P CB 0.814 32.341 31.700 -0.287 0.000 1.400 162 K N -0.696 119.724 120.400 0.033 0.000 2.485 162 K HA 0.367 4.687 4.320 0.001 0.000 0.277 162 K C 0.198 176.815 176.600 0.028 0.000 0.990 162 K CA 0.063 56.302 56.287 -0.080 0.000 0.994 162 K CB -0.041 32.219 32.500 -0.400 0.000 0.906 162 K HN 0.463 nan 8.250 nan 0.000 0.488 163 A N 2.628 125.422 122.820 -0.044 0.000 2.354 163 A HA 0.370 4.691 4.320 0.001 0.000 0.321 163 A C -0.863 176.602 177.584 -0.200 0.000 1.125 163 A CA -0.847 51.082 52.037 -0.179 0.000 0.799 163 A CB 0.819 19.512 19.000 -0.511 0.000 1.293 163 A HN 0.798 nan 8.150 nan 0.000 0.452 164 E N 0.108 120.197 120.200 -0.184 0.000 2.227 164 E HA 0.646 4.996 4.350 0.001 0.000 0.268 164 E C -1.347 175.065 176.600 -0.314 0.000 0.990 164 E CA -0.865 55.416 56.400 -0.197 0.000 0.856 164 E CB 1.709 31.333 29.700 -0.127 0.000 1.159 164 E HN 0.191 nan 8.360 nan 0.000 0.401 165 V N 2.761 122.459 119.914 -0.360 0.000 2.378 165 V HA 0.299 4.419 4.120 0.001 0.000 0.288 165 V C -0.497 175.368 176.094 -0.381 0.000 1.016 165 V CA -0.622 61.333 62.300 -0.575 0.000 0.840 165 V CB 0.737 32.072 31.823 -0.814 0.000 0.994 165 V HN 0.570 nan 8.190 nan 0.000 0.431 166 I N 4.481 124.833 120.570 -0.363 0.000 2.321 166 I HA 0.403 4.573 4.170 0.001 0.000 0.291 166 I C -0.663 175.340 176.117 -0.190 0.000 0.998 166 I CA -0.043 61.157 61.300 -0.165 0.000 1.227 166 I CB 1.199 39.145 38.000 -0.090 0.000 1.368 166 I HN 0.519 nan 8.210 nan 0.000 0.466 167 W N 5.265 126.564 121.300 -0.003 0.000 2.433 167 W HA 0.649 5.309 4.660 -0.000 0.000 0.315 167 W C 0.169 176.761 176.519 0.121 0.000 1.087 167 W CA -0.293 57.090 57.345 0.063 0.000 1.205 167 W CB 1.814 31.293 29.460 0.031 0.000 1.288 167 W HN 0.453 nan 8.180 nan 0.000 0.504 168 T N -0.990 113.827 114.554 0.439 0.000 2.841 168 T HA 0.800 5.151 4.350 0.001 0.000 0.296 168 T C -0.300 174.620 174.700 0.366 0.000 1.166 168 T CA -0.957 61.373 62.100 0.383 0.000 1.007 168 T CB 1.540 70.639 68.868 0.386 0.000 1.253 168 T HN 0.405 nan 8.240 nan 0.000 0.511 169 S N -0.542 115.303 115.700 0.241 0.000 2.709 169 S HA 0.565 5.035 4.470 0.001 0.000 0.302 169 S C 1.059 175.570 174.600 -0.149 0.000 1.127 169 S CA -0.140 58.010 58.200 -0.083 0.000 0.905 169 S CB 1.367 64.508 63.200 -0.098 0.000 1.151 169 S HN 1.027 nan 8.310 nan 0.000 0.510 170 S N 0.022 115.478 115.700 -0.406 0.000 2.672 170 S HA -0.091 4.380 4.470 0.001 0.000 0.250 170 S C 0.422 174.869 174.600 -0.256 0.000 0.975 170 S CA 1.523 59.544 58.200 -0.297 0.000 0.971 170 S CB -1.404 61.582 63.200 -0.358 0.000 0.765 170 S HN 0.833 nan 8.310 nan 0.000 0.543 171 D N -2.641 117.607 120.400 -0.254 0.000 2.475 171 D HA 0.085 4.726 4.640 0.001 0.000 0.306 171 D C -0.135 176.021 176.300 -0.241 0.000 1.304 171 D CA -0.308 53.517 54.000 -0.293 0.000 0.862 171 D CB -0.341 40.366 40.800 -0.156 0.000 1.306 171 D HN 0.295 nan 8.370 nan 0.000 0.494 172 H N 0.250 119.344 119.070 0.040 0.000 2.826 172 H HA -0.146 4.410 4.556 -0.000 0.000 0.306 172 H C -0.383 174.978 175.328 0.056 0.000 1.235 172 H CA 1.021 57.110 56.048 0.069 0.000 1.150 172 H CB -2.634 27.165 29.762 0.063 0.000 1.409 172 H HN 0.727 nan 8.280 nan 0.000 0.420 173 Q N -1.790 118.090 119.800 0.134 0.000 2.396 173 Q HA 0.554 4.894 4.340 0.001 0.000 0.221 173 Q C 0.441 176.509 176.000 0.113 0.000 1.025 173 Q CA -0.739 55.123 55.803 0.099 0.000 0.946 173 Q CB 1.401 30.179 28.738 0.067 0.000 1.224 173 Q HN 0.143 nan 8.270 nan 0.000 0.539 174 V N 2.953 122.916 119.914 0.082 0.000 2.287 174 V HA 0.217 4.337 4.120 0.001 0.000 0.246 174 V C -0.725 175.409 176.094 0.068 0.000 1.165 174 V CA -0.032 62.312 62.300 0.073 0.000 1.088 174 V CB -0.803 31.049 31.823 0.049 0.000 1.242 174 V HN 0.560 nan 8.190 nan 0.000 0.497 175 L N 4.920 126.200 121.223 0.096 0.000 2.360 175 L HA 0.657 4.998 4.340 0.001 0.000 0.271 175 L C 0.238 177.141 176.870 0.056 0.000 1.057 175 L CA -0.081 54.802 54.840 0.072 0.000 0.803 175 L CB 1.930 44.065 42.059 0.126 0.000 1.207 175 L HN 0.456 nan 8.230 nan 0.000 0.445 176 S N -0.158 115.527 115.700 -0.025 0.000 2.540 176 S HA 0.818 5.288 4.470 0.001 0.000 0.275 176 S C -0.331 174.184 174.600 -0.140 0.000 1.123 176 S CA -0.590 57.596 58.200 -0.025 0.000 0.907 176 S CB 2.170 65.362 63.200 -0.015 0.000 1.081 176 S HN 0.838 nan 8.310 nan 0.000 0.476 177 G N 1.408 110.153 108.800 -0.091 0.000 2.798 177 G HA2 0.653 4.614 3.960 0.001 0.000 0.286 177 G HA3 0.653 4.614 3.960 0.001 0.000 0.286 177 G C -1.839 173.047 174.900 -0.023 0.000 1.389 177 G CA -0.809 44.191 45.100 -0.165 0.000 0.894 177 G HN 0.430 nan 8.290 nan 0.000 0.488 178 K N 1.274 121.661 120.400 -0.022 0.000 2.263 178 K HA 0.444 4.764 4.320 0.001 0.000 0.272 178 K C -0.705 175.924 176.600 0.049 0.000 1.033 178 K CA -0.358 55.933 56.287 0.006 0.000 0.884 178 K CB 1.502 33.993 32.500 -0.014 0.000 1.107 178 K HN 0.364 nan 8.250 nan 0.000 0.460 179 T N 2.041 116.617 114.554 0.037 0.000 2.795 179 T HA 0.317 4.667 4.350 0.001 0.000 0.282 179 T C -0.193 174.514 174.700 0.011 0.000 0.980 179 T CA -0.271 61.844 62.100 0.024 0.000 1.012 179 T CB 0.907 69.764 68.868 -0.018 0.000 0.936 179 T HN 0.339 nan 8.240 nan 0.000 0.457 180 T N 3.170 117.740 114.554 0.026 0.000 2.864 180 T HA 0.384 4.735 4.350 0.001 0.000 0.299 180 T C -0.140 174.586 174.700 0.043 0.000 1.011 180 T CA -0.595 61.522 62.100 0.028 0.000 0.975 180 T CB 1.031 69.921 68.868 0.037 0.000 0.962 180 T HN 0.474 nan 8.240 nan 0.000 0.448 181 T N 3.968 118.535 114.554 0.022 0.000 2.767 181 T HA 0.638 4.989 4.350 0.001 0.000 0.288 181 T C 0.563 175.298 174.700 0.057 0.000 0.963 181 T CA -0.634 61.486 62.100 0.034 0.000 1.019 181 T CB 0.915 69.752 68.868 -0.051 0.000 0.923 181 T HN 0.744 nan 8.240 nan 0.000 0.468 182 T N 0.802 115.427 114.554 0.119 0.000 2.926 182 T HA 0.559 4.910 4.350 0.001 0.000 0.289 182 T C -0.228 174.615 174.700 0.239 0.000 1.054 182 T CA -1.214 60.967 62.100 0.136 0.000 1.015 182 T CB 0.836 69.766 68.868 0.102 0.000 1.167 182 T HN 0.269 nan 8.240 nan 0.000 0.526 183 N N 1.376 120.205 118.700 0.215 0.000 2.518 183 N HA 0.325 5.066 4.740 0.001 0.000 0.266 183 N C -0.099 175.484 175.510 0.121 0.000 1.196 183 N CA -0.192 52.986 53.050 0.214 0.000 0.947 183 N CB 0.992 39.568 38.487 0.149 0.000 1.098 183 N HN 0.722 nan 8.380 nan 0.000 0.450 184 S N 0.833 116.572 115.700 0.065 0.000 2.533 184 S HA 0.045 4.516 4.470 0.001 0.000 0.282 184 S C 1.064 175.674 174.600 0.017 0.000 1.304 184 S CA -0.288 57.928 58.200 0.026 0.000 1.063 184 S CB 0.306 63.485 63.200 -0.034 0.000 0.881 184 S HN 0.422 nan 8.310 nan 0.000 0.493 185 K N 3.726 124.139 120.400 0.023 0.000 2.155 185 K HA 0.005 4.326 4.320 0.001 0.000 0.203 185 K C 2.149 178.753 176.600 0.007 0.000 1.052 185 K CA 0.912 57.209 56.287 0.017 0.000 0.948 185 K CB 0.052 32.565 32.500 0.022 0.000 0.728 185 K HN 0.561 nan 8.250 nan 0.000 0.448 186 R N 0.836 121.337 120.500 0.001 0.000 2.087 186 R HA 0.046 4.387 4.340 0.001 0.000 0.216 186 R C 0.161 176.462 176.300 0.001 0.000 1.114 186 R CA 0.678 56.779 56.100 0.001 0.000 1.002 186 R CB 0.268 30.569 30.300 0.003 0.000 0.903 186 R HN -0.005 nan 8.270 nan 0.000 0.445 187 E N 0.953 121.145 120.200 -0.012 0.000 2.101 187 E HA 0.019 4.370 4.350 0.001 0.000 0.260 187 E C 0.093 176.664 176.600 -0.048 0.000 0.897 187 E CA -0.129 56.271 56.400 0.001 0.000 0.744 187 E CB 1.444 31.174 29.700 0.049 0.000 1.140 187 E HN 0.204 nan 8.360 nan 0.000 0.419 188 E N 2.515 122.698 120.200 -0.029 0.000 2.164 188 E HA -0.351 3.999 4.350 0.001 0.000 0.206 188 E C 0.979 177.524 176.600 -0.091 0.000 1.032 188 E CA 1.556 57.930 56.400 -0.043 0.000 0.832 188 E CB -0.024 29.661 29.700 -0.025 0.000 0.742 188 E HN 0.192 nan 8.360 nan 0.000 0.460 189 K N 0.086 120.404 120.400 -0.136 0.000 2.459 189 K HA 0.153 4.474 4.320 0.001 0.000 0.193 189 K C 0.239 176.593 176.600 -0.410 0.000 1.030 189 K CA -0.000 56.147 56.287 -0.233 0.000 1.026 189 K CB 0.093 32.446 32.500 -0.245 0.000 0.809 189 K HN 0.120 nan 8.250 nan 0.000 0.504 190 L N 0.969 121.953 121.223 -0.398 0.000 2.436 190 L HA 0.230 4.570 4.340 0.001 0.000 0.265 190 L C -0.041 176.568 176.870 -0.435 0.000 1.168 190 L CA -0.454 54.102 54.840 -0.474 0.000 0.815 190 L CB 0.404 42.234 42.059 -0.381 0.000 1.109 190 L HN -0.079 nan 8.230 nan 0.000 0.462 191 F N 0.697 120.673 119.950 0.042 0.000 2.408 191 F HA 0.218 4.745 4.527 0.001 0.000 0.344 191 F C 0.452 176.327 175.800 0.126 0.000 1.112 191 F CA -0.686 57.375 58.000 0.102 0.000 1.096 191 F CB 1.028 40.127 39.000 0.165 0.000 1.129 191 F HN 0.467 nan 8.300 nan 0.000 0.486 192 N N 2.731 121.615 118.700 0.306 0.000 2.462 192 N HA 0.392 5.132 4.740 0.001 0.000 0.242 192 N C -1.717 173.943 175.510 0.251 0.000 1.010 192 N CA -0.249 52.940 53.050 0.231 0.000 0.939 192 N CB 0.971 39.543 38.487 0.143 0.000 1.127 192 N HN 0.356 nan 8.380 nan 0.000 0.509 193 V N 3.420 123.519 119.914 0.308 0.000 2.357 193 V HA 0.424 4.545 4.120 0.001 0.000 0.284 193 V C -0.251 176.005 176.094 0.269 0.000 1.018 193 V CA -0.471 61.981 62.300 0.254 0.000 0.841 193 V CB 1.305 33.274 31.823 0.243 0.000 0.991 193 V HN 0.742 nan 8.190 nan 0.000 0.437 194 T N 3.398 118.051 114.554 0.165 0.000 2.824 194 T HA 0.530 4.881 4.350 0.001 0.000 0.282 194 T C -0.296 174.472 174.700 0.114 0.000 0.993 194 T CA -0.465 61.733 62.100 0.162 0.000 0.967 194 T CB 1.699 70.645 68.868 0.131 0.000 0.960 194 T HN 0.574 nan 8.240 nan 0.000 0.441 195 S N 1.535 117.319 115.700 0.141 0.000 2.566 195 S HA 0.816 5.287 4.470 0.001 0.000 0.298 195 S C -0.944 173.884 174.600 0.379 0.000 1.083 195 S CA -0.497 57.833 58.200 0.217 0.000 0.978 195 S CB 1.286 64.577 63.200 0.152 0.000 1.073 195 S HN 0.695 nan 8.310 nan 0.000 0.491 196 T N 3.576 118.284 114.554 0.256 0.000 3.011 196 T HA 0.415 4.766 4.350 0.001 0.000 0.303 196 T C -1.404 173.104 174.700 -0.321 0.000 0.997 196 T CA -0.454 61.658 62.100 0.020 0.000 1.007 196 T CB 0.965 69.828 68.868 -0.008 0.000 1.017 196 T HN 0.542 nan 8.240 nan 0.000 0.443 197 L N 3.368 124.167 121.223 -0.707 0.000 2.322 197 L HA 0.654 4.994 4.340 0.001 0.000 0.281 197 L C -0.450 176.099 176.870 -0.535 0.000 1.014 197 L CA -0.873 53.399 54.840 -0.947 0.000 0.815 197 L CB 1.555 42.560 42.059 -1.757 0.000 1.247 197 L HN 0.530 nan 8.230 nan 0.000 0.421 198 R N 3.720 123.990 120.500 -0.383 0.000 2.393 198 R HA 0.742 5.083 4.340 0.001 0.000 0.310 198 R C -1.397 174.762 176.300 -0.234 0.000 0.968 198 R CA -0.368 55.579 56.100 -0.255 0.000 0.867 198 R CB 1.857 32.054 30.300 -0.172 0.000 1.124 198 R HN 0.519 nan 8.270 nan 0.000 0.450 199 I N 1.502 121.957 120.570 -0.192 0.000 2.800 199 I HA 0.154 4.325 4.170 0.001 0.000 0.294 199 I C -1.447 174.642 176.117 -0.047 0.000 1.538 199 I CA -0.435 60.778 61.300 -0.146 0.000 1.010 199 I CB 2.384 40.236 38.000 -0.247 0.000 1.381 199 I HN 0.596 nan 8.210 nan 0.000 0.462 200 N N 3.015 121.718 118.700 0.006 0.000 2.509 200 N HA 0.648 5.388 4.740 0.001 0.000 0.287 200 N C -0.880 174.702 175.510 0.120 0.000 1.121 200 N CA -0.277 52.814 53.050 0.069 0.000 0.977 200 N CB 1.969 40.478 38.487 0.037 0.000 1.167 200 N HN 0.607 nan 8.380 nan 0.000 0.476 201 T N -0.807 113.849 114.554 0.169 0.000 3.033 201 T HA 0.129 4.479 4.350 0.001 0.000 0.362 201 T C -0.401 174.374 174.700 0.125 0.000 1.723 201 T CA -0.721 61.473 62.100 0.156 0.000 1.110 201 T CB 0.619 69.638 68.868 0.252 0.000 1.515 201 T HN 0.609 nan 8.240 nan 0.000 0.484 202 T N 1.255 115.856 114.554 0.079 0.000 2.698 202 T HA 0.453 4.804 4.350 0.001 0.000 0.295 202 T C 0.837 175.552 174.700 0.026 0.000 1.007 202 T CA -0.079 62.052 62.100 0.051 0.000 0.980 202 T CB 0.627 69.510 68.868 0.024 0.000 1.036 202 T HN 0.725 nan 8.240 nan 0.000 0.526 203 T N 0.627 115.193 114.554 0.020 0.000 2.813 203 T HA 0.154 4.505 4.350 0.001 0.000 0.297 203 T C 0.805 175.499 174.700 -0.009 0.000 1.036 203 T CA 0.114 62.217 62.100 0.006 0.000 1.044 203 T CB -0.656 68.223 68.868 0.018 0.000 0.993 203 T HN 0.783 nan 8.240 nan 0.000 0.535 204 N N 1.130 119.823 118.700 -0.011 0.000 2.661 204 N HA -0.140 4.600 4.740 0.001 0.000 0.249 204 N C -0.480 174.999 175.510 -0.053 0.000 1.142 204 N CA 0.790 53.828 53.050 -0.021 0.000 0.727 204 N CB -0.577 37.900 38.487 -0.017 0.000 1.099 204 N HN 0.626 nan 8.380 nan 0.000 0.558 205 E N 0.321 120.483 120.200 -0.064 0.000 2.349 205 E HA 0.411 4.761 4.350 0.001 0.000 0.262 205 E C 0.448 176.903 176.600 -0.242 0.000 1.088 205 E CA -0.323 55.965 56.400 -0.185 0.000 0.899 205 E CB 0.897 30.472 29.700 -0.209 0.000 1.044 205 E HN 0.135 nan 8.360 nan 0.000 0.420 206 I N 2.302 122.568 120.570 -0.507 0.000 2.418 206 I HA 0.279 4.449 4.170 0.001 0.000 0.287 206 I C -0.744 174.852 176.117 -0.869 0.000 1.008 206 I CA -0.211 60.807 61.300 -0.469 0.000 1.104 206 I CB 0.644 38.431 38.000 -0.355 0.000 1.264 206 I HN 0.267 nan 8.210 nan 0.000 0.438 207 F N 5.288 125.030 119.950 -0.347 0.000 2.618 207 F HA 0.709 5.237 4.527 0.002 0.000 0.332 207 F C -0.851 174.702 175.800 -0.413 0.000 1.061 207 F CA -1.035 56.771 58.000 -0.322 0.000 0.974 207 F CB 1.389 40.386 39.000 -0.005 0.000 1.310 207 F HN 0.173 nan 8.300 nan 0.000 0.491 208 Y N -0.470 120.039 120.300 0.348 0.000 2.470 208 Y HA 0.499 5.048 4.550 -0.000 0.000 0.341 208 Y C -0.657 175.253 175.900 0.017 0.000 1.021 208 Y CA -1.749 56.454 58.100 0.172 0.000 1.025 208 Y CB 1.441 39.958 38.460 0.094 0.000 1.266 208 Y HN 0.759 nan 8.280 nan 0.000 0.448 209 c N 0.109 118.683 118.600 -0.044 0.000 2.239 209 c HA 0.762 5.332 4.570 0.001 0.000 0.325 209 c C 0.008 173.941 174.090 -0.262 0.000 1.231 209 c CA -0.489 55.488 56.329 -0.586 0.000 1.652 209 c CB -0.613 41.292 42.510 -1.008 0.000 2.284 209 c HN 0.836 nan 8.230 nan 0.000 0.499 210 T N 4.334 118.710 114.554 -0.297 0.000 2.767 210 T HA 0.494 4.844 4.350 0.001 0.000 0.288 210 T C -0.469 174.076 174.700 -0.259 0.000 0.963 210 T CA 0.169 62.189 62.100 -0.134 0.000 1.019 210 T CB 0.341 69.152 68.868 -0.096 0.000 0.923 210 T HN 0.546 nan 8.240 nan 0.000 0.468 211 F N 2.453 122.302 119.950 -0.167 0.000 2.394 211 F HA 0.533 5.061 4.527 0.001 0.000 0.340 211 F C 0.966 176.682 175.800 -0.139 0.000 1.105 211 F CA -0.811 57.057 58.000 -0.220 0.000 1.124 211 F CB 1.042 39.892 39.000 -0.251 0.000 1.145 211 F HN 0.218 nan 8.300 nan 0.000 0.505 212 R N 3.796 124.274 120.500 -0.037 0.000 2.483 212 R HA 0.485 4.826 4.340 0.001 0.000 0.303 212 R C -0.875 175.433 176.300 0.013 0.000 0.987 212 R CA -0.721 55.379 56.100 -0.000 0.000 0.881 212 R CB 1.202 31.477 30.300 -0.042 0.000 1.177 212 R HN 0.767 nan 8.270 nan 0.000 0.451 213 R N 3.334 123.894 120.500 0.099 0.000 2.643 213 R HA 0.539 4.880 4.340 0.001 0.000 0.272 213 R C -0.199 176.141 176.300 0.067 0.000 0.995 213 R CA -0.591 55.577 56.100 0.112 0.000 1.032 213 R CB 1.238 31.659 30.300 0.201 0.000 1.126 213 R HN 0.389 nan 8.270 nan 0.000 0.505 214 L N -0.040 121.213 121.223 0.049 0.000 2.391 214 L HA 0.435 4.776 4.340 0.001 0.000 0.266 214 L C -0.507 176.392 176.870 0.048 0.000 1.035 214 L CA -1.031 53.831 54.840 0.036 0.000 0.877 214 L CB 0.783 42.852 42.059 0.016 0.000 1.504 214 L HN 0.517 nan 8.230 nan 0.000 0.503 215 D N 0.506 120.929 120.400 0.039 0.000 3.038 215 D HA -0.101 4.539 4.640 0.001 0.000 0.229 215 D C -2.159 174.178 176.300 0.062 0.000 1.182 215 D CA 0.242 54.270 54.000 0.046 0.000 0.852 215 D CB -1.289 39.538 40.800 0.044 0.000 0.932 215 D HN 0.361 nan 8.370 nan 0.000 0.406 216 P HA 0.128 nan 4.420 nan 0.000 0.278 216 P C 0.206 177.533 177.300 0.044 0.000 1.238 216 P CA -0.423 62.703 63.100 0.043 0.000 0.794 216 P CB 0.925 32.647 31.700 0.037 0.000 0.955 217 E N 1.826 122.044 120.200 0.030 0.000 2.757 217 E HA -0.120 4.230 4.350 0.001 0.000 0.238 217 E C -0.514 176.104 176.600 0.031 0.000 1.057 217 E CA 0.601 57.017 56.400 0.027 0.000 0.952 217 E CB 0.095 29.801 29.700 0.009 0.000 0.934 217 E HN 0.439 nan 8.360 nan 0.000 0.518 218 E N 4.497 124.732 120.200 0.058 0.000 2.212 218 E HA 0.317 4.667 4.350 0.001 0.000 0.268 218 E C -1.103 175.543 176.600 0.077 0.000 0.902 218 E CA -0.756 55.684 56.400 0.066 0.000 0.779 218 E CB 1.114 30.889 29.700 0.125 0.000 1.172 218 E HN 0.415 nan 8.360 nan 0.000 0.409 219 N N 2.386 121.088 118.700 0.002 0.000 2.295 219 N HA 0.280 5.021 4.740 0.001 0.000 0.293 219 N C -1.570 173.883 175.510 -0.095 0.000 1.040 219 N CA -0.603 52.447 53.050 -0.000 0.000 0.840 219 N CB 1.373 39.831 38.487 -0.048 0.000 1.468 219 N HN 0.498 nan 8.380 nan 0.000 0.478 220 H N 0.472 119.583 119.070 0.068 0.000 2.667 220 H HA 0.310 4.867 4.556 0.001 0.000 0.353 220 H C -0.488 174.892 175.328 0.086 0.000 1.072 220 H CA -0.311 55.775 56.048 0.064 0.000 1.214 220 H CB 2.495 32.300 29.762 0.070 0.000 1.600 220 H HN 0.508 nan 8.280 nan 0.000 0.527 221 T N 1.124 115.759 114.554 0.135 0.000 2.916 221 T HA 0.806 5.157 4.350 0.001 0.000 0.292 221 T C -1.017 173.755 174.700 0.121 0.000 1.055 221 T CA -0.641 61.517 62.100 0.096 0.000 1.009 221 T CB 1.836 70.684 68.868 -0.033 0.000 1.118 221 T HN 0.678 nan 8.240 nan 0.000 0.497 222 A N 2.016 124.926 122.820 0.150 0.000 2.475 222 A HA 0.742 5.063 4.320 0.001 0.000 0.301 222 A C -0.648 177.087 177.584 0.251 0.000 1.059 222 A CA -0.833 51.305 52.037 0.168 0.000 0.710 222 A CB 1.604 20.694 19.000 0.149 0.000 1.288 222 A HN 0.982 nan 8.150 nan 0.000 0.408 223 E N 1.635 121.983 120.200 0.247 0.000 2.166 223 E HA 0.583 4.934 4.350 0.001 0.000 0.275 223 E C -1.770 174.941 176.600 0.186 0.000 0.941 223 E CA -0.561 56.019 56.400 0.299 0.000 0.784 223 E CB 0.873 30.754 29.700 0.301 0.000 1.115 223 E HN 0.466 nan 8.360 nan 0.000 0.399 224 L N 4.245 125.569 121.223 0.168 0.000 2.325 224 L HA 0.380 4.721 4.340 0.001 0.000 0.281 224 L C -0.630 176.321 176.870 0.136 0.000 1.004 224 L CA -0.797 54.141 54.840 0.164 0.000 0.823 224 L CB 1.695 43.885 42.059 0.219 0.000 1.236 224 L HN 0.356 nan 8.230 nan 0.000 0.415 225 V N 4.679 124.649 119.914 0.094 0.000 2.370 225 V HA 0.378 4.498 4.120 0.001 0.000 0.283 225 V C 0.210 176.335 176.094 0.052 0.000 1.023 225 V CA -0.601 61.736 62.300 0.062 0.000 0.857 225 V CB 1.653 33.498 31.823 0.037 0.000 0.985 225 V HN 0.450 nan 8.190 nan 0.000 0.443 226 I N 9.362 129.960 120.570 0.046 0.000 2.581 226 I HA 0.158 4.329 4.170 0.001 0.000 0.285 226 I C -1.683 174.427 176.117 -0.013 0.000 1.129 226 I CA -1.888 59.398 61.300 -0.023 0.000 1.397 226 I CB 0.495 38.453 38.000 -0.070 0.000 1.399 226 I HN 0.400 nan 8.210 nan 0.000 0.537 227 P HA 0.076 nan 4.420 nan 0.000 0.270 227 P C 0.087 177.406 177.300 0.030 0.000 1.223 227 P CA -0.173 62.942 63.100 0.025 0.000 0.785 227 P CB 1.228 32.953 31.700 0.042 0.000 0.923 228 E N 0.000 120.218 120.200 0.030 0.000 2.725 228 E HA 0.000 4.351 4.350 0.001 0.000 0.291 228 E CA 0.000 56.419 56.400 0.032 0.000 0.976 228 E CB 0.000 29.714 29.700 0.023 0.000 0.812 228 E HN 0.000 nan 8.360 nan 0.000 0.440