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 3owe_1_F DATA FIRST_RESID 1 DATA SEQUENCE AQPDPKLDEL NKVSDYKSNK GTMGNVMNLY MSPPVEGRGV INSRQFLSHD DATA SEQUENCE LIFPIEYKSY NEVKTELENT ELANNYKGKK VDIFGVPYFY TcIIPKSEXX DATA SEQUENCE XXXFGGCcMY GGLTFNSSEN XRDKLITVQV TIDNRQSLGF TITTNKNMVT DATA SEQUENCE IQELDYKARH WLTKEKKLYE FDGSAFESGY IKFTEKNNTS FWFDLFPKKE DATA SEQUENCE LVPFVPYKFL NIYGDNKVVD SKSIKMEVFL NTH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.039 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 Q N 2.767 122.595 119.800 0.047 0.000 2.322 2 Q HA 0.617 4.957 4.340 -0.000 0.000 0.256 2 Q C -2.425 173.713 176.000 0.230 0.000 0.960 2 Q CA -1.586 54.263 55.803 0.077 0.000 0.934 2 Q CB 0.852 29.532 28.738 -0.097 0.000 1.200 2 Q HN 0.372 nan 8.270 nan 0.000 0.435 3 P HA 0.058 nan 4.420 nan 0.000 0.269 3 P C -0.927 176.496 177.300 0.205 0.000 1.209 3 P CA -0.228 62.969 63.100 0.161 0.000 0.776 3 P CB 0.469 32.217 31.700 0.081 0.000 0.876 4 D N 2.839 123.221 120.400 -0.029 0.000 2.525 4 D HA 0.042 4.682 4.640 -0.000 0.000 0.235 4 D C -1.851 174.106 176.300 -0.573 0.000 1.137 4 D CA -0.431 53.317 54.000 -0.420 0.000 0.868 4 D CB -0.623 39.957 40.800 -0.367 0.000 1.180 4 D HN 0.287 nan 8.370 nan 0.000 0.465 5 P HA 0.047 nan 4.420 nan 0.000 0.271 5 P C -0.174 176.778 177.300 -0.580 0.000 1.216 5 P CA -0.332 62.210 63.100 -0.930 0.000 0.771 5 P CB 0.787 31.491 31.700 -1.660 0.000 0.864 6 K N 2.073 122.285 120.400 -0.313 0.000 2.138 6 K HA 0.092 4.412 4.320 -0.000 0.000 0.251 6 K C 1.268 177.768 176.600 -0.167 0.000 1.015 6 K CA -0.623 55.546 56.287 -0.197 0.000 0.917 6 K CB 0.468 32.901 32.500 -0.111 0.000 1.021 6 K HN 0.340 nan 8.250 nan 0.000 0.485 7 L N 1.978 123.139 121.223 -0.102 0.000 2.127 7 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 7 L C 1.294 178.144 176.870 -0.033 0.000 1.089 7 L CA 2.176 56.983 54.840 -0.055 0.000 0.757 7 L CB -0.538 41.508 42.059 -0.021 0.000 0.899 7 L HN 0.749 nan 8.230 nan 0.000 0.434 8 D N -1.911 118.471 120.400 -0.030 0.000 2.355 8 D HA -0.142 4.498 4.640 -0.000 0.000 0.218 8 D C 1.522 177.823 176.300 0.002 0.000 1.004 8 D CA 0.625 54.620 54.000 -0.007 0.000 0.880 8 D CB -0.443 40.356 40.800 -0.001 0.000 0.911 8 D HN 0.535 nan 8.370 nan 0.000 0.528 9 E N -0.005 120.184 120.200 -0.018 0.000 2.347 9 E HA 0.027 4.377 4.350 -0.000 0.000 0.196 9 E C 0.376 177.006 176.600 0.050 0.000 1.008 9 E CA 0.255 56.663 56.400 0.013 0.000 0.852 9 E CB 0.096 29.788 29.700 -0.013 0.000 0.783 9 E HN 0.396 nan 8.360 nan 0.000 0.505 10 L N 1.532 122.775 121.223 0.033 0.000 2.375 10 L HA 0.178 4.518 4.340 -0.000 0.000 0.271 10 L C 0.148 177.097 176.870 0.132 0.000 1.107 10 L CA -0.551 54.350 54.840 0.102 0.000 0.806 10 L CB 0.712 42.834 42.059 0.105 0.000 1.146 10 L HN -0.092 nan 8.230 nan 0.000 0.447 11 N N 1.188 120.008 118.700 0.200 0.000 2.518 11 N HA 0.154 4.894 4.740 -0.000 0.000 0.266 11 N C -0.931 174.659 175.510 0.134 0.000 1.196 11 N CA -0.152 53.015 53.050 0.194 0.000 0.947 11 N CB 0.615 39.267 38.487 0.274 0.000 1.098 11 N HN 0.429 nan 8.380 nan 0.000 0.450 12 K N 1.388 121.828 120.400 0.067 0.000 2.185 12 K HA 0.208 4.528 4.320 -0.000 0.000 0.269 12 K C 0.635 177.193 176.600 -0.070 0.000 0.987 12 K CA -0.586 55.673 56.287 -0.046 0.000 0.865 12 K CB 1.658 34.129 32.500 -0.048 0.000 1.090 12 K HN 0.225 nan 8.250 nan 0.000 0.450 13 V N 1.644 121.393 119.914 -0.274 0.000 2.278 13 V HA -0.345 3.775 4.120 -0.000 0.000 0.251 13 V C 2.230 178.297 176.094 -0.046 0.000 1.062 13 V CA 2.567 64.737 62.300 -0.218 0.000 1.038 13 V CB -0.613 30.985 31.823 -0.374 0.000 0.646 13 V HN 1.009 nan 8.190 nan 0.000 0.447 14 S N -0.193 115.444 115.700 -0.105 0.000 2.382 14 S HA -0.261 4.209 4.470 -0.000 0.000 0.228 14 S C 1.666 176.278 174.600 0.019 0.000 1.027 14 S CA 1.673 59.849 58.200 -0.039 0.000 0.991 14 S CB -0.628 62.518 63.200 -0.090 0.000 0.823 14 S HN 0.597 nan 8.310 nan 0.000 0.469 15 D N 0.418 120.836 120.400 0.029 0.000 2.123 15 D HA -0.094 4.546 4.640 -0.000 0.000 0.196 15 D C 1.597 177.965 176.300 0.113 0.000 0.992 15 D CA 1.307 55.346 54.000 0.065 0.000 0.833 15 D CB -0.579 40.269 40.800 0.080 0.000 0.954 15 D HN 0.571 nan 8.370 nan 0.000 0.455 16 Y N 1.370 121.683 120.300 0.021 0.000 2.181 16 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 16 Y C 2.343 178.254 175.900 0.019 0.000 1.146 16 Y CA 1.595 59.719 58.100 0.040 0.000 1.164 16 Y CB -0.020 38.480 38.460 0.066 0.000 0.982 16 Y HN -0.183 nan 8.280 nan 0.000 0.515 17 K N -0.289 120.168 120.400 0.096 0.000 2.032 17 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 17 K C 2.190 178.773 176.600 -0.029 0.000 1.048 17 K CA 1.889 58.192 56.287 0.026 0.000 0.927 17 K CB -0.371 32.161 32.500 0.054 0.000 0.712 17 K HN 0.394 nan 8.250 nan 0.000 0.441 18 S N -0.392 115.301 115.700 -0.011 0.000 2.562 18 S HA -0.012 4.458 4.470 -0.000 0.000 0.221 18 S C 1.164 175.741 174.600 -0.039 0.000 0.975 18 S CA 0.495 58.686 58.200 -0.015 0.000 0.918 18 S CB -0.031 63.174 63.200 0.008 0.000 0.772 18 S HN 0.274 nan 8.310 nan 0.000 0.531 19 N N 1.819 120.473 118.700 -0.077 0.000 2.322 19 N HA 0.175 4.915 4.740 -0.000 0.000 0.216 19 N C -0.249 175.163 175.510 -0.163 0.000 1.144 19 N CA -0.062 52.925 53.050 -0.104 0.000 0.830 19 N CB -0.677 37.752 38.487 -0.097 0.000 1.034 19 N HN 0.411 nan 8.380 nan 0.000 0.484 20 K N -1.946 118.361 120.400 -0.155 0.000 3.230 20 K HA -0.128 4.192 4.320 -0.000 0.000 0.285 20 K C 0.323 176.782 176.600 -0.236 0.000 1.196 20 K CA 0.596 56.795 56.287 -0.146 0.000 0.838 20 K CB -1.852 30.597 32.500 -0.084 0.000 1.262 20 K HN 0.360 nan 8.250 nan 0.000 0.492 21 G N 0.041 108.559 108.800 -0.471 0.000 2.537 21 G HA2 0.421 4.381 3.960 -0.000 0.000 0.273 21 G HA3 0.421 4.381 3.960 -0.000 0.000 0.273 21 G C -0.374 174.414 174.900 -0.186 0.000 1.189 21 G CA -0.203 44.492 45.100 -0.674 0.000 0.881 21 G HN 0.041 nan 8.290 nan 0.000 0.535 22 T N 2.067 116.626 114.554 0.009 0.000 2.842 22 T HA 0.144 4.494 4.350 -0.000 0.000 0.308 22 T C 1.158 175.796 174.700 -0.105 0.000 1.041 22 T CA -0.348 61.661 62.100 -0.151 0.000 0.964 22 T CB 1.304 69.973 68.868 -0.333 0.000 0.972 22 T HN 0.403 nan 8.240 nan 0.000 0.460 23 M N 3.063 122.616 119.600 -0.079 0.000 2.446 23 M HA 0.107 4.587 4.480 -0.000 0.000 0.263 23 M C 2.127 178.278 176.300 -0.247 0.000 1.066 23 M CA 1.232 56.463 55.300 -0.115 0.000 1.087 23 M CB -0.657 31.978 32.600 0.060 0.000 1.406 23 M HN 0.707 nan 8.290 nan 0.000 0.459 24 G N 0.105 108.705 108.800 -0.333 0.000 2.450 24 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 24 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 24 G C 1.450 176.213 174.900 -0.229 0.000 1.130 24 G CA 0.985 45.945 45.100 -0.232 0.000 0.760 24 G HN 0.512 nan 8.290 nan 0.000 0.557 25 N N 0.261 118.739 118.700 -0.371 0.000 2.289 25 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 25 N C 2.209 177.276 175.510 -0.739 0.000 1.016 25 N CA 1.073 53.849 53.050 -0.456 0.000 0.872 25 N CB -0.007 38.164 38.487 -0.526 0.000 0.973 25 N HN 0.268 nan 8.380 nan 0.000 0.433 26 V N 1.445 120.812 119.914 -0.913 0.000 2.446 26 V HA -0.063 4.057 4.120 -0.000 0.000 0.244 26 V C 2.449 178.191 176.094 -0.587 0.000 1.039 26 V CA 0.733 62.423 62.300 -1.016 0.000 1.045 26 V CB -0.395 30.651 31.823 -1.296 0.000 0.681 26 V HN 0.206 nan 8.190 nan 0.000 0.459 27 M N 0.781 120.177 119.600 -0.339 0.000 2.103 27 M HA -0.297 4.183 4.480 -0.000 0.000 0.255 27 M C 2.135 178.485 176.300 0.084 0.000 1.074 27 M CA 2.280 57.607 55.300 0.045 0.000 1.090 27 M CB -0.384 32.294 32.600 0.129 0.000 1.325 27 M HN 0.399 nan 8.290 nan 0.000 0.403 28 N N 0.413 119.122 118.700 0.015 0.000 2.166 28 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 28 N C 1.730 177.302 175.510 0.103 0.000 1.019 28 N CA 1.275 54.381 53.050 0.092 0.000 0.856 28 N CB -0.547 37.997 38.487 0.095 0.000 0.993 28 N HN 0.452 nan 8.380 nan 0.000 0.426 29 L N -0.404 120.799 121.223 -0.033 0.000 2.042 29 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 29 L C 1.476 178.276 176.870 -0.116 0.000 1.076 29 L CA 1.427 56.170 54.840 -0.162 0.000 0.749 29 L CB -0.420 41.341 42.059 -0.496 0.000 0.893 29 L HN 0.201 nan 8.230 nan 0.000 0.432 30 Y N -2.491 117.974 120.300 0.274 0.000 2.478 30 Y HA 0.101 4.651 4.550 -0.000 0.000 0.261 30 Y C 2.239 178.354 175.900 0.359 0.000 1.127 30 Y CA 0.100 58.389 58.100 0.315 0.000 1.288 30 Y CB 0.125 38.751 38.460 0.277 0.000 1.084 30 Y HN 0.066 nan 8.280 nan 0.000 0.530 31 M N -1.028 118.826 119.600 0.424 0.000 2.466 31 M HA 0.102 4.582 4.480 -0.000 0.000 0.265 31 M C 0.745 177.278 176.300 0.390 0.000 1.122 31 M CA 0.509 56.052 55.300 0.405 0.000 1.157 31 M CB -0.611 32.139 32.600 0.249 0.000 1.352 31 M HN -0.091 nan 8.290 nan 0.000 0.464 32 S N 1.520 117.421 115.700 0.335 0.000 2.593 32 S HA 0.285 4.755 4.470 -0.000 0.000 0.269 32 S C -2.234 172.563 174.600 0.329 0.000 1.334 32 S CA -1.010 57.371 58.200 0.301 0.000 1.015 32 S CB -0.119 63.262 63.200 0.302 0.000 0.912 32 S HN 0.096 nan 8.310 nan 0.000 0.541 33 P HA 0.182 nan 4.420 nan 0.000 0.269 33 P C -2.328 175.010 177.300 0.063 0.000 1.217 33 P CA -0.915 62.291 63.100 0.177 0.000 0.783 33 P CB -0.421 31.377 31.700 0.163 0.000 0.898 34 P HA 0.084 nan 4.420 nan 0.000 0.278 34 P C -0.800 176.244 177.300 -0.426 0.000 1.266 34 P CA -0.159 62.540 63.100 -0.669 0.000 0.807 34 P CB 0.527 31.409 31.700 -1.363 0.000 1.094 35 V N 1.187 120.748 119.914 -0.588 0.000 2.530 35 V HA 0.184 4.304 4.120 -0.000 0.000 0.282 35 V C 0.698 176.524 176.094 -0.448 0.000 1.048 35 V CA 0.340 62.374 62.300 -0.444 0.000 0.997 35 V CB -0.208 31.314 31.823 -0.502 0.000 0.987 35 V HN 0.514 nan 8.190 nan 0.000 0.477 36 E N 2.462 122.499 120.200 -0.271 0.000 2.367 36 E HA 0.755 5.105 4.350 -0.000 0.000 0.273 36 E C -0.290 176.227 176.600 -0.138 0.000 0.903 36 E CA -0.799 55.445 56.400 -0.261 0.000 0.764 36 E CB 2.691 32.254 29.700 -0.230 0.000 1.252 36 E HN 0.836 nan 8.360 nan 0.000 0.446 37 G N 1.279 110.007 108.800 -0.121 0.000 2.753 37 G HA2 0.455 4.415 3.960 -0.000 0.000 0.295 37 G HA3 0.455 4.415 3.960 -0.000 0.000 0.295 37 G C -1.409 173.455 174.900 -0.060 0.000 1.437 37 G CA -0.704 44.340 45.100 -0.093 0.000 1.094 37 G HN 0.184 nan 8.290 nan 0.000 0.540 38 R N 1.225 121.714 120.500 -0.018 0.000 2.265 38 R HA 0.594 4.934 4.340 -0.000 0.000 0.328 38 R C 0.801 177.112 176.300 0.018 0.000 0.969 38 R CA 0.554 56.657 56.100 0.005 0.000 0.832 38 R CB 1.127 31.440 30.300 0.022 0.000 1.139 38 R HN 1.705 nan 8.270 nan 0.000 0.457 39 G N 2.814 111.630 108.800 0.028 0.000 2.353 39 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.294 39 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.294 39 G C -0.305 174.636 174.900 0.068 0.000 1.077 39 G CA 0.325 45.459 45.100 0.056 0.000 1.098 39 G HN 0.678 nan 8.290 nan 0.000 0.511 40 V N -1.738 118.220 119.914 0.073 0.000 2.919 40 V HA 0.912 5.032 4.120 -0.000 0.000 0.316 40 V C 0.494 176.741 176.094 0.254 0.000 1.077 40 V CA -1.731 60.647 62.300 0.130 0.000 0.977 40 V CB 2.386 34.265 31.823 0.094 0.000 1.039 40 V HN 0.422 nan 8.190 nan 0.000 0.441 41 I N 2.901 123.648 120.570 0.295 0.000 2.582 41 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 41 I C -0.351 175.849 176.117 0.137 0.000 1.066 41 I CA -0.718 60.737 61.300 0.259 0.000 1.053 41 I CB 2.168 40.249 38.000 0.134 0.000 1.241 41 I HN 0.940 nan 8.210 nan 0.000 0.421 42 N N 4.184 122.776 118.700 -0.179 0.000 2.492 42 N HA -0.019 4.720 4.740 -0.000 0.000 0.262 42 N C 0.654 175.989 175.510 -0.291 0.000 1.202 42 N CA 0.033 52.650 53.050 -0.721 0.000 0.926 42 N CB 1.600 39.440 38.487 -1.078 0.000 1.078 42 N HN 0.752 nan 8.380 nan 0.000 0.454 43 S N 2.203 117.762 115.700 -0.234 0.000 2.388 43 S HA -0.030 4.440 4.470 -0.000 0.000 0.223 43 S C 1.008 175.534 174.600 -0.122 0.000 1.034 43 S CA 0.256 58.386 58.200 -0.117 0.000 0.963 43 S CB -0.035 63.127 63.200 -0.063 0.000 0.827 43 S HN 0.911 nan 8.310 nan 0.000 0.481 44 R N 0.407 120.811 120.500 -0.160 0.000 3.014 44 R HA 0.510 4.850 4.340 -0.000 0.000 0.262 44 R C -1.889 174.328 176.300 -0.138 0.000 1.066 44 R CA -1.039 54.989 56.100 -0.119 0.000 0.939 44 R CB 0.553 30.809 30.300 -0.074 0.000 1.372 44 R HN 0.378 nan 8.270 nan 0.000 0.431 45 Q N -0.488 119.261 119.800 -0.085 0.000 2.462 45 Q HA 0.332 4.672 4.340 -0.000 0.000 0.285 45 Q C -0.736 175.279 176.000 0.025 0.000 1.035 45 Q CA -0.945 54.818 55.803 -0.067 0.000 0.799 45 Q CB 1.685 30.361 28.738 -0.104 0.000 1.452 45 Q HN 0.444 nan 8.270 nan 0.000 0.404 46 F N 1.585 121.427 119.950 -0.180 0.000 2.152 46 F HA 0.372 4.899 4.527 -0.000 0.000 0.274 46 F C 0.054 175.732 175.800 -0.203 0.000 1.136 46 F CA 0.418 58.307 58.000 -0.185 0.000 1.117 46 F CB -0.055 38.819 39.000 -0.210 0.000 1.060 46 F HN 0.538 nan 8.300 nan 0.000 0.509 47 L N 0.486 121.237 121.223 -0.786 0.000 2.448 47 L HA 0.225 4.565 4.340 -0.000 0.000 0.258 47 L C 1.734 178.303 176.870 -0.501 0.000 1.104 47 L CA 0.169 54.522 54.840 -0.812 0.000 0.800 47 L CB 1.002 42.400 42.059 -1.102 0.000 1.241 47 L HN 0.322 nan 8.230 nan 0.000 0.472 48 S N -1.231 114.256 115.700 -0.356 0.000 2.561 48 S HA -0.105 4.365 4.470 -0.000 0.000 0.225 48 S C 1.135 175.669 174.600 -0.110 0.000 0.977 48 S CA 0.467 58.560 58.200 -0.178 0.000 0.926 48 S CB -0.450 62.697 63.200 -0.090 0.000 0.769 48 S HN 0.802 nan 8.310 nan 0.000 0.533 49 H N 0.136 119.144 119.070 -0.104 0.000 2.505 49 H HA 0.387 4.943 4.556 -0.000 0.000 0.286 49 H C -0.716 174.582 175.328 -0.049 0.000 1.072 49 H CA -0.158 55.854 56.048 -0.059 0.000 1.141 49 H CB -0.380 29.349 29.762 -0.055 0.000 1.550 49 H HN 0.627 nan 8.280 nan 0.000 0.547 50 D N 0.725 121.000 120.400 -0.209 0.000 2.493 50 D HA 0.568 5.208 4.640 -0.000 0.000 0.239 50 D C -0.601 175.648 176.300 -0.085 0.000 1.049 50 D CA -0.896 53.037 54.000 -0.112 0.000 1.008 50 D CB 1.908 42.614 40.800 -0.156 0.000 1.398 50 D HN 0.127 nan 8.370 nan 0.000 0.513 51 L N -0.227 120.961 121.223 -0.058 0.000 2.431 51 L HA 0.514 4.854 4.340 -0.000 0.000 0.266 51 L C -0.860 175.894 176.870 -0.193 0.000 0.978 51 L CA -0.969 53.773 54.840 -0.164 0.000 0.822 51 L CB 2.094 44.044 42.059 -0.182 0.000 1.310 51 L HN 0.385 nan 8.230 nan 0.000 0.409 52 I N 2.186 122.579 120.570 -0.295 0.000 2.354 52 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 52 I C -0.973 174.945 176.117 -0.331 0.000 0.989 52 I CA -0.188 60.998 61.300 -0.190 0.000 1.188 52 I CB 1.287 39.221 38.000 -0.111 0.000 1.342 52 I HN 0.298 nan 8.210 nan 0.000 0.457 53 F N 6.658 126.583 119.950 -0.042 0.000 2.508 53 F HA 0.504 5.031 4.527 -0.000 0.000 0.325 53 F C -2.234 173.556 175.800 -0.015 0.000 1.090 53 F CA -2.575 55.409 58.000 -0.027 0.000 0.945 53 F CB 1.335 40.314 39.000 -0.037 0.000 1.156 53 F HN 0.205 nan 8.300 nan 0.000 0.463 54 P HA 0.321 nan 4.420 nan 0.000 0.271 54 P C -0.954 176.423 177.300 0.128 0.000 1.216 54 P CA 0.157 63.332 63.100 0.125 0.000 0.771 54 P CB 0.956 32.712 31.700 0.094 0.000 0.864 55 I N 1.598 122.230 120.570 0.104 0.000 3.093 55 I HA 0.309 4.479 4.170 -0.000 0.000 0.308 55 I C -1.056 175.122 176.117 0.102 0.000 1.303 55 I CA -0.777 60.575 61.300 0.087 0.000 0.975 55 I CB 2.585 40.629 38.000 0.074 0.000 1.286 55 I HN 0.134 nan 8.210 nan 0.000 0.459 56 E N 2.908 123.166 120.200 0.097 0.000 2.256 56 E HA 0.313 4.663 4.350 -0.000 0.000 0.243 56 E C -1.992 174.706 176.600 0.165 0.000 0.925 56 E CA -0.215 56.247 56.400 0.103 0.000 0.748 56 E CB 0.601 30.333 29.700 0.053 0.000 1.206 56 E HN 0.383 nan 8.360 nan 0.000 0.428 57 Y N 4.339 124.697 120.300 0.096 0.000 2.338 57 Y HA 0.293 4.843 4.550 -0.000 0.000 0.328 57 Y C 0.364 176.392 175.900 0.213 0.000 0.965 57 Y CA -0.571 57.598 58.100 0.115 0.000 1.208 57 Y CB 0.284 38.797 38.460 0.088 0.000 1.132 57 Y HN 0.464 nan 8.280 nan 0.000 0.469 58 K N 0.851 121.091 120.400 -0.266 0.000 1.721 58 K HA -0.344 3.976 4.320 -0.000 0.000 0.121 58 K C 1.238 177.817 176.600 -0.036 0.000 1.152 58 K CA 2.316 58.505 56.287 -0.165 0.000 0.360 58 K CB -1.515 30.875 32.500 -0.183 0.000 0.626 58 K HN 0.706 nan 8.250 nan 0.000 0.878 59 S N 0.133 115.787 115.700 -0.076 0.000 2.603 59 S HA 0.016 4.486 4.470 -0.000 0.000 0.220 59 S C 0.433 174.887 174.600 -0.244 0.000 0.967 59 S CA 0.223 58.298 58.200 -0.208 0.000 0.920 59 S CB -0.215 62.781 63.200 -0.340 0.000 0.773 59 S HN 0.340 nan 8.310 nan 0.000 0.529 60 Y N 3.077 123.426 120.300 0.081 0.000 2.320 60 Y HA 0.415 4.965 4.550 -0.000 0.000 0.324 60 Y C 1.330 177.287 175.900 0.095 0.000 1.190 60 Y CA -0.995 57.176 58.100 0.119 0.000 1.215 60 Y CB 0.701 39.292 38.460 0.219 0.000 1.221 60 Y HN 0.343 nan 8.280 nan 0.000 0.486 61 N N -0.435 118.389 118.700 0.206 0.000 2.171 61 N HA 0.155 4.895 4.740 -0.000 0.000 0.212 61 N C -1.026 174.558 175.510 0.124 0.000 1.184 61 N CA -0.330 52.799 53.050 0.132 0.000 0.888 61 N CB 0.659 39.189 38.487 0.072 0.000 1.038 61 N HN 0.724 nan 8.380 nan 0.000 0.517 62 E N 0.067 120.356 120.200 0.147 0.000 2.390 62 E HA 0.531 4.881 4.350 -0.000 0.000 0.277 62 E C -1.504 175.136 176.600 0.067 0.000 0.939 62 E CA -1.154 55.307 56.400 0.101 0.000 0.769 62 E CB 2.573 32.310 29.700 0.062 0.000 1.251 62 E HN -0.159 nan 8.360 nan 0.000 0.450 63 V N 1.218 121.157 119.914 0.042 0.000 2.588 63 V HA 0.365 4.485 4.120 -0.000 0.000 0.304 63 V C -0.567 175.525 176.094 -0.004 0.000 1.042 63 V CA -0.892 61.386 62.300 -0.037 0.000 0.877 63 V CB 1.823 33.603 31.823 -0.073 0.000 0.996 63 V HN 0.642 nan 8.190 nan 0.000 0.425 64 K N 2.446 122.784 120.400 -0.103 0.000 2.253 64 K HA 0.481 4.801 4.320 -0.000 0.000 0.277 64 K C -0.421 176.112 176.600 -0.112 0.000 1.053 64 K CA -0.109 56.124 56.287 -0.090 0.000 0.892 64 K CB 1.225 33.642 32.500 -0.138 0.000 1.102 64 K HN 0.763 nan 8.250 nan 0.000 0.469 65 T N 3.077 117.625 114.554 -0.010 0.000 2.795 65 T HA 0.154 4.504 4.350 -0.000 0.000 0.282 65 T C -0.973 173.678 174.700 -0.082 0.000 0.980 65 T CA -0.583 61.483 62.100 -0.056 0.000 1.012 65 T CB 0.977 69.850 68.868 0.007 0.000 0.936 65 T HN 0.720 nan 8.240 nan 0.000 0.457 66 E N 4.253 124.320 120.200 -0.221 0.000 2.197 66 E HA 0.503 4.853 4.350 -0.000 0.000 0.281 66 E C -0.844 175.773 176.600 0.030 0.000 0.995 66 E CA -0.649 55.651 56.400 -0.167 0.000 0.808 66 E CB 0.768 30.210 29.700 -0.429 0.000 1.093 66 E HN 0.536 nan 8.360 nan 0.000 0.394 67 L N 3.233 124.537 121.223 0.134 0.000 2.352 67 L HA 0.267 4.607 4.340 -0.000 0.000 0.269 67 L C 1.503 178.467 176.870 0.156 0.000 1.034 67 L CA -0.269 54.669 54.840 0.164 0.000 0.806 67 L CB 1.145 43.295 42.059 0.152 0.000 1.244 67 L HN 0.699 nan 8.230 nan 0.000 0.447 68 E N 0.667 120.930 120.200 0.105 0.000 2.153 68 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 68 E C -0.270 176.296 176.600 -0.056 0.000 0.988 68 E CA 0.984 57.397 56.400 0.023 0.000 0.811 68 E CB 0.274 29.981 29.700 0.011 0.000 0.746 68 E HN 0.762 nan 8.360 nan 0.000 0.466 69 N N -3.448 115.249 118.700 -0.005 0.000 2.927 69 N HA 0.079 4.819 4.740 -0.000 0.000 0.248 69 N C 0.064 175.606 175.510 0.055 0.000 1.443 69 N CA -0.315 52.720 53.050 -0.025 0.000 0.870 69 N CB 0.835 39.303 38.487 -0.032 0.000 1.444 69 N HN -0.333 nan 8.380 nan 0.000 0.519 70 T N -0.660 113.925 114.554 0.053 0.000 2.788 70 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 70 T C 1.134 175.861 174.700 0.044 0.000 1.044 70 T CA 1.648 63.787 62.100 0.065 0.000 1.139 70 T CB -0.340 68.553 68.868 0.041 0.000 0.867 70 T HN 0.629 nan 8.240 nan 0.000 0.454 71 E N 0.198 120.414 120.200 0.026 0.000 2.085 71 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 71 E C 2.087 178.704 176.600 0.029 0.000 0.994 71 E CA 0.875 57.285 56.400 0.016 0.000 0.801 71 E CB -0.103 29.600 29.700 0.004 0.000 0.743 71 E HN 0.201 nan 8.360 nan 0.000 0.453 72 L N 0.676 121.931 121.223 0.054 0.000 2.027 72 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 72 L C 2.304 179.267 176.870 0.154 0.000 1.074 72 L CA 2.041 56.937 54.840 0.094 0.000 0.745 72 L CB -1.126 40.999 42.059 0.110 0.000 0.898 72 L HN 0.115 nan 8.230 nan 0.000 0.433 73 A N -0.614 122.290 122.820 0.140 0.000 1.902 73 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 73 A C 2.024 179.680 177.584 0.120 0.000 1.181 73 A CA 1.718 53.846 52.037 0.153 0.000 0.623 73 A CB -0.680 18.379 19.000 0.099 0.000 0.818 73 A HN 0.533 nan 8.150 nan 0.000 0.443 74 N N 0.510 119.248 118.700 0.064 0.000 2.272 74 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 74 N C 1.526 177.051 175.510 0.025 0.000 1.014 74 N CA 1.215 54.287 53.050 0.037 0.000 0.870 74 N CB -0.692 37.803 38.487 0.014 0.000 0.975 74 N HN 0.728 nan 8.380 nan 0.000 0.433 75 N N -0.424 118.263 118.700 -0.021 0.000 2.331 75 N HA -0.144 4.596 4.740 -0.000 0.000 0.180 75 N C 0.265 175.655 175.510 -0.200 0.000 1.019 75 N CA 0.831 53.790 53.050 -0.151 0.000 0.881 75 N CB 0.075 38.400 38.487 -0.271 0.000 0.972 75 N HN 0.253 nan 8.380 nan 0.000 0.435 76 Y N 0.450 120.844 120.300 0.157 0.000 2.481 76 Y HA 0.315 4.865 4.550 -0.000 0.000 0.247 76 Y C 0.390 176.389 175.900 0.167 0.000 1.151 76 Y CA -0.370 57.839 58.100 0.182 0.000 1.238 76 Y CB 0.257 38.769 38.460 0.086 0.000 1.179 76 Y HN -0.173 nan 8.280 nan 0.000 0.524 77 K N 0.858 121.384 120.400 0.210 0.000 2.416 77 K HA 0.265 4.585 4.320 -0.000 0.000 0.283 77 K C 1.007 177.665 176.600 0.097 0.000 1.037 77 K CA 0.862 57.213 56.287 0.106 0.000 0.995 77 K CB 0.031 32.558 32.500 0.045 0.000 0.938 77 K HN 0.464 nan 8.250 nan 0.000 0.475 78 G N 3.399 112.238 108.800 0.064 0.000 2.323 78 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.292 78 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.292 78 G C -0.577 174.391 174.900 0.113 0.000 1.040 78 G CA 0.702 45.841 45.100 0.064 0.000 0.942 78 G HN 0.594 nan 8.290 nan 0.000 0.506 79 K N -1.185 119.332 120.400 0.197 0.000 2.444 79 K HA 0.557 4.877 4.320 -0.000 0.000 0.252 79 K C 0.018 176.779 176.600 0.268 0.000 0.993 79 K CA -1.152 55.275 56.287 0.232 0.000 0.847 79 K CB 1.571 34.274 32.500 0.339 0.000 1.340 79 K HN 0.049 nan 8.250 nan 0.000 0.446 80 K N 1.790 122.328 120.400 0.229 0.000 2.378 80 K HA 0.156 4.476 4.320 -0.000 0.000 0.288 80 K C -0.773 175.987 176.600 0.267 0.000 1.057 80 K CA -0.259 56.152 56.287 0.207 0.000 0.971 80 K CB 0.210 32.797 32.500 0.145 0.000 0.975 80 K HN 0.431 nan 8.250 nan 0.000 0.475 81 V N -0.140 119.894 119.914 0.200 0.000 3.102 81 V HA 0.599 4.719 4.120 -0.000 0.000 0.312 81 V C -0.889 175.196 176.094 -0.014 0.000 1.135 81 V CA -1.074 61.292 62.300 0.111 0.000 1.022 81 V CB 2.157 34.005 31.823 0.041 0.000 1.056 81 V HN 0.542 nan 8.190 nan 0.000 0.436 82 D N 1.669 122.031 120.400 -0.063 0.000 2.217 82 D HA 0.666 5.306 4.640 -0.000 0.000 0.248 82 D C -0.567 175.616 176.300 -0.194 0.000 1.008 82 D CA -0.081 53.862 54.000 -0.095 0.000 0.914 82 D CB 2.458 43.245 40.800 -0.022 0.000 1.182 82 D HN 0.609 nan 8.370 nan 0.000 0.451 83 I N 1.061 121.513 120.570 -0.197 0.000 2.465 83 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 83 I C -1.123 174.938 176.117 -0.093 0.000 1.014 83 I CA -0.864 60.286 61.300 -0.249 0.000 1.093 83 I CB 1.692 39.461 38.000 -0.386 0.000 1.267 83 I HN 0.141 nan 8.210 nan 0.000 0.431 84 F N 4.678 124.486 119.950 -0.238 0.000 2.653 84 F HA 0.754 5.280 4.527 -0.000 0.000 0.327 84 F C -0.209 175.445 175.800 -0.242 0.000 1.195 84 F CA -0.284 57.587 58.000 -0.214 0.000 0.993 84 F CB 1.674 40.578 39.000 -0.160 0.000 1.259 84 F HN 0.506 nan 8.300 nan 0.000 0.478 85 G N 2.823 111.489 108.800 -0.225 0.000 2.554 85 G HA2 0.506 4.466 3.960 -0.000 0.000 0.306 85 G HA3 0.506 4.466 3.960 -0.000 0.000 0.306 85 G C -2.307 172.432 174.900 -0.268 0.000 1.320 85 G CA -0.711 44.301 45.100 -0.147 0.000 0.800 85 G HN 0.394 nan 8.290 nan 0.000 0.481 86 V N 2.916 122.767 119.914 -0.105 0.000 2.333 86 V HA 0.464 4.584 4.120 -0.000 0.000 0.274 86 V C -1.815 174.221 176.094 -0.096 0.000 1.028 86 V CA -1.216 61.028 62.300 -0.094 0.000 0.851 86 V CB 1.351 33.223 31.823 0.081 0.000 1.000 86 V HN 0.599 nan 8.190 nan 0.000 0.456 87 P HA 0.346 nan 4.420 nan 0.000 0.277 87 P C -1.500 175.560 177.300 -0.399 0.000 1.240 87 P CA -0.072 62.729 63.100 -0.498 0.000 0.798 87 P CB 1.048 32.249 31.700 -0.832 0.000 0.979 88 Y N -0.829 119.043 120.300 -0.714 0.000 2.665 88 Y HA 0.658 5.208 4.550 -0.000 0.000 0.336 88 Y C -0.125 175.154 175.900 -1.035 0.000 1.085 88 Y CA -0.992 56.745 58.100 -0.604 0.000 1.096 88 Y CB 0.408 38.787 38.460 -0.134 0.000 1.301 88 Y HN 0.183 nan 8.280 nan 0.000 0.493 89 F N -1.497 118.518 119.950 0.109 0.000 2.212 89 F HA 0.213 4.740 4.527 -0.000 0.000 0.262 89 F C 0.070 176.001 175.800 0.220 0.000 0.906 89 F CA -0.336 57.680 58.000 0.028 0.000 1.127 89 F CB -0.437 38.602 39.000 0.066 0.000 1.178 89 F HN 0.459 nan 8.300 nan 0.000 0.779 90 Y N 4.058 124.592 120.300 0.391 0.000 2.729 90 Y HA 0.233 4.783 4.550 -0.000 0.000 0.331 90 Y C 1.280 177.402 175.900 0.370 0.000 1.208 90 Y CA 0.561 58.852 58.100 0.317 0.000 1.521 90 Y CB -0.096 38.531 38.460 0.279 0.000 1.233 90 Y HN 0.514 nan 8.280 nan 0.000 0.539 91 T N 0.612 115.185 114.554 0.032 0.000 6.412 91 T HA -0.302 4.048 4.350 -0.000 0.000 0.279 91 T C 0.323 175.160 174.700 0.228 0.000 2.177 91 T CA 0.463 62.590 62.100 0.045 0.000 3.599 91 T CB -2.528 66.307 68.868 -0.056 0.000 1.259 91 T HN 1.105 nan 8.240 nan 0.000 1.146 92 c N 1.765 120.455 118.600 0.150 0.000 2.642 92 c HA 0.624 5.194 4.570 -0.000 0.000 0.420 92 c C 0.682 174.753 174.090 -0.030 0.000 1.349 92 c CA -0.403 55.850 56.329 -0.126 0.000 1.821 92 c CB -1.226 41.031 42.510 -0.422 0.000 2.637 92 c HN 0.619 nan 8.230 nan 0.000 0.605 93 I N 7.192 127.686 120.570 -0.128 0.000 2.476 93 I HA 0.436 4.606 4.170 -0.000 0.000 0.281 93 I C -0.242 175.650 176.117 -0.377 0.000 1.040 93 I CA 0.085 61.247 61.300 -0.230 0.000 1.094 93 I CB 1.019 38.868 38.000 -0.251 0.000 1.219 93 I HN 0.679 nan 8.210 nan 0.000 0.450 94 I N 8.460 128.799 120.570 -0.385 0.000 2.540 94 I HA 0.502 4.672 4.170 -0.000 0.000 0.280 94 I C -2.646 173.228 176.117 -0.404 0.000 1.083 94 I CA -1.813 59.248 61.300 -0.398 0.000 1.080 94 I CB 1.906 39.773 38.000 -0.220 0.000 1.205 94 I HN 0.236 nan 8.210 nan 0.000 0.459 95 P HA 0.134 nan 4.420 nan 0.000 0.272 95 P C -0.977 176.195 177.300 -0.213 0.000 1.230 95 P CA -0.351 62.503 63.100 -0.410 0.000 0.788 95 P CB 0.566 31.948 31.700 -0.530 0.000 0.949 96 K N 0.836 121.164 120.400 -0.121 0.000 2.107 96 K HA 0.139 4.459 4.320 -0.000 0.000 0.251 96 K C 1.156 177.718 176.600 -0.064 0.000 1.012 96 K CA 0.084 56.331 56.287 -0.067 0.000 0.920 96 K CB 0.515 32.996 32.500 -0.030 0.000 1.033 96 K HN 0.401 nan 8.250 nan 0.000 0.478 97 S N 1.638 117.313 115.700 -0.043 0.000 2.420 97 S HA -0.143 4.327 4.470 -0.000 0.000 0.237 97 S C 0.090 174.675 174.600 -0.025 0.000 1.023 97 S CA 0.864 59.045 58.200 -0.032 0.000 0.991 97 S CB -0.240 62.946 63.200 -0.024 0.000 0.792 97 S HN 0.664 nan 8.310 nan 0.000 0.488 105 G N 1.076 110.059 108.800 0.305 0.000 3.690 105 G HA2 0.402 4.362 3.960 -0.000 0.000 0.283 105 G HA3 0.402 4.362 3.960 -0.000 0.000 0.283 105 G C 0.976 176.004 174.900 0.214 0.000 1.057 105 G CA 0.369 45.623 45.100 0.256 0.000 0.821 105 G HN 0.582 nan 8.290 nan 0.000 0.526 106 G N 0.230 109.132 108.800 0.171 0.000 2.199 106 G HA2 0.093 4.053 3.960 -0.000 0.000 0.207 106 G HA3 0.093 4.053 3.960 -0.000 0.000 0.207 106 G C 0.552 175.508 174.900 0.093 0.000 1.564 106 G CA 1.043 46.298 45.100 0.258 0.000 1.023 106 G HN 0.888 nan 8.290 nan 0.000 0.445 107 C N -1.316 117.925 119.300 -0.099 0.000 2.417 107 C HA 0.786 5.246 4.460 -0.000 0.000 0.324 107 C C -0.006 174.660 174.990 -0.541 0.000 1.240 107 C CA -1.163 57.561 59.018 -0.490 0.000 1.632 107 C CB 0.137 27.493 27.740 -0.640 0.000 2.241 107 C HN 0.688 nan 8.230 nan 0.000 0.499 108 c N 6.243 124.326 118.600 -0.862 0.000 2.779 108 c HA 0.928 5.498 4.570 -0.000 0.000 0.314 108 c C 0.012 173.672 174.090 -0.718 0.000 1.231 108 c CA -0.380 55.460 56.329 -0.815 0.000 1.652 108 c CB 1.302 43.130 42.510 -1.138 0.000 2.198 108 c HN 1.139 nan 8.230 nan 0.000 0.483 109 M N 0.670 120.064 119.600 -0.343 0.000 3.517 109 M HA 0.673 5.153 4.480 -0.000 0.000 0.293 109 M C -2.223 174.007 176.300 -0.117 0.000 1.404 109 M CA -0.668 54.605 55.300 -0.045 0.000 0.837 109 M CB 1.652 34.183 32.600 -0.115 0.000 1.756 109 M HN 0.558 nan 8.290 nan 0.000 0.474 110 Y N 0.238 120.619 120.300 0.135 0.000 2.485 110 Y HA 0.668 5.218 4.550 -0.000 0.000 0.345 110 Y C 1.021 176.965 175.900 0.073 0.000 0.998 110 Y CA 0.631 58.804 58.100 0.122 0.000 1.059 110 Y CB 1.978 40.527 38.460 0.149 0.000 1.234 110 Y HN 1.101 nan 8.280 nan 0.000 0.461 111 G N 1.583 110.484 108.800 0.168 0.000 2.627 111 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.312 111 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.312 111 G C 1.032 175.895 174.900 -0.062 0.000 1.299 111 G CA 0.686 45.819 45.100 0.055 0.000 0.989 111 G HN 1.997 nan 8.290 nan 0.000 0.547 112 G N -2.539 106.198 108.800 -0.103 0.000 2.175 112 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.244 112 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.244 112 G C 0.307 175.061 174.900 -0.242 0.000 0.982 112 G CA 0.909 45.925 45.100 -0.140 0.000 0.641 112 G HN 1.409 nan 8.290 nan 0.000 0.527 113 L N 1.675 122.657 121.223 -0.401 0.000 2.309 113 L HA 0.769 5.109 4.340 -0.000 0.000 0.282 113 L C 0.666 177.171 176.870 -0.609 0.000 1.036 113 L CA -0.209 54.267 54.840 -0.607 0.000 0.806 113 L CB 1.898 43.322 42.059 -1.059 0.000 1.220 113 L HN 0.335 nan 8.230 nan 0.000 0.429 114 T N -1.911 112.398 114.554 -0.408 0.000 2.896 114 T HA 0.582 4.932 4.350 -0.000 0.000 0.297 114 T C -0.454 174.136 174.700 -0.184 0.000 1.108 114 T CA -0.770 61.161 62.100 -0.282 0.000 1.004 114 T CB 1.233 70.033 68.868 -0.114 0.000 1.159 114 T HN 0.039 nan 8.240 nan 0.000 0.499 115 F N 2.376 122.428 119.950 0.169 0.000 2.529 115 F HA 0.273 4.800 4.527 -0.000 0.000 0.365 115 F C 1.451 177.299 175.800 0.080 0.000 1.102 115 F CA -0.873 57.214 58.000 0.144 0.000 1.271 115 F CB 0.306 39.384 39.000 0.129 0.000 1.120 115 F HN 0.625 nan 8.300 nan 0.000 0.579 116 N N 1.923 120.794 118.700 0.285 0.000 2.497 116 N HA 0.110 4.850 4.740 -0.000 0.000 0.268 116 N C -0.720 174.875 175.510 0.142 0.000 1.171 116 N CA 0.336 53.483 53.050 0.162 0.000 0.948 116 N CB 0.811 39.378 38.487 0.133 0.000 1.069 116 N HN 0.622 nan 8.380 nan 0.000 0.460 117 S N 0.647 116.410 115.700 0.104 0.000 2.732 117 S HA 0.413 4.883 4.470 -0.000 0.000 0.293 117 S C -1.002 173.633 174.600 0.059 0.000 1.159 117 S CA -0.686 57.562 58.200 0.081 0.000 0.847 117 S CB 0.926 64.177 63.200 0.085 0.000 1.169 117 S HN 0.616 nan 8.310 nan 0.000 0.501 118 S N 1.454 117.182 115.700 0.047 0.000 2.567 118 S HA 0.399 4.869 4.470 -0.000 0.000 0.262 118 S C 0.336 174.958 174.600 0.035 0.000 1.237 118 S CA -0.478 57.745 58.200 0.038 0.000 1.093 118 S CB 0.187 63.406 63.200 0.032 0.000 1.095 118 S HN 0.759 nan 8.310 nan 0.000 0.489 119 E N 2.855 123.077 120.200 0.037 0.000 2.357 119 E HA 0.260 4.610 4.350 -0.000 0.000 0.190 119 E C 0.003 176.621 176.600 0.029 0.000 1.022 119 E CA -0.562 55.858 56.400 0.033 0.000 1.068 119 E CB -0.226 29.496 29.700 0.036 0.000 1.465 119 E HN 0.525 nan 8.360 nan 0.000 0.503 123 D N 2.424 122.838 120.400 0.024 0.000 2.472 123 D HA 0.103 4.743 4.640 -0.000 0.000 0.237 123 D C -0.300 176.009 176.300 0.014 0.000 1.141 123 D CA 0.608 54.622 54.000 0.023 0.000 0.875 123 D CB 0.662 41.479 40.800 0.030 0.000 1.192 123 D HN 0.162 nan 8.370 nan 0.000 0.450 124 K N 1.735 122.141 120.400 0.009 0.000 2.203 124 K HA 0.522 4.842 4.320 -0.000 0.000 0.251 124 K C -0.737 175.860 176.600 -0.006 0.000 0.944 124 K CA -1.089 55.199 56.287 0.000 0.000 0.829 124 K CB 1.690 34.189 32.500 -0.003 0.000 1.125 124 K HN 0.140 nan 8.250 nan 0.000 0.430 125 L N 2.588 123.801 121.223 -0.017 0.000 2.313 125 L HA 0.506 4.846 4.340 -0.000 0.000 0.283 125 L C -0.475 176.361 176.870 -0.056 0.000 1.013 125 L CA -0.643 54.179 54.840 -0.031 0.000 0.816 125 L CB 1.076 43.117 42.059 -0.031 0.000 1.236 125 L HN 0.572 nan 8.230 nan 0.000 0.419 126 I N 2.084 122.605 120.570 -0.082 0.000 2.465 126 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 126 I C 0.049 176.040 176.117 -0.210 0.000 1.014 126 I CA -0.343 60.885 61.300 -0.121 0.000 1.093 126 I CB 2.136 40.079 38.000 -0.096 0.000 1.267 126 I HN 0.455 nan 8.210 nan 0.000 0.431 127 T N 5.486 119.901 114.554 -0.232 0.000 2.817 127 T HA 0.381 4.731 4.350 -0.000 0.000 0.293 127 T C -0.201 174.237 174.700 -0.436 0.000 0.964 127 T CA -0.318 61.582 62.100 -0.334 0.000 1.085 127 T CB 1.125 69.842 68.868 -0.252 0.000 0.921 127 T HN 0.186 nan 8.240 nan 0.000 0.502 128 V N 5.082 124.577 119.914 -0.699 0.000 2.334 128 V HA 0.289 4.409 4.120 -0.000 0.000 0.281 128 V C 0.158 175.850 176.094 -0.669 0.000 1.016 128 V CA -0.788 61.047 62.300 -0.775 0.000 0.832 128 V CB 1.286 32.342 31.823 -1.279 0.000 0.999 128 V HN 0.827 nan 8.190 nan 0.000 0.439 129 Q N 2.966 122.473 119.800 -0.488 0.000 2.261 129 Q HA 0.552 4.892 4.340 -0.000 0.000 0.252 129 Q C -0.853 174.877 176.000 -0.450 0.000 0.915 129 Q CA -0.331 55.223 55.803 -0.415 0.000 0.915 129 Q CB 2.121 30.649 28.738 -0.349 0.000 1.204 129 Q HN 0.614 nan 8.270 nan 0.000 0.421 130 V N 2.507 122.221 119.914 -0.332 0.000 2.417 130 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 130 V C -0.179 175.735 176.094 -0.299 0.000 1.024 130 V CA -0.627 61.483 62.300 -0.316 0.000 0.861 130 V CB 1.868 33.625 31.823 -0.110 0.000 0.985 130 V HN 0.748 nan 8.190 nan 0.000 0.436 131 T N 6.271 120.590 114.554 -0.393 0.000 2.807 131 T HA 0.693 5.043 4.350 -0.000 0.000 0.279 131 T C -0.413 174.207 174.700 -0.134 0.000 0.993 131 T CA -0.159 61.809 62.100 -0.219 0.000 0.970 131 T CB 0.994 69.756 68.868 -0.176 0.000 0.950 131 T HN 0.416 nan 8.240 nan 0.000 0.441 132 I N 2.707 123.253 120.570 -0.041 0.000 2.418 132 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 132 I C -0.464 175.686 176.117 0.054 0.000 1.008 132 I CA -0.706 60.604 61.300 0.016 0.000 1.104 132 I CB 1.565 39.618 38.000 0.088 0.000 1.264 132 I HN 0.608 nan 8.210 nan 0.000 0.438 133 D N 4.938 125.380 120.400 0.069 0.000 2.705 133 D HA -0.205 4.434 4.640 -0.000 0.000 0.240 133 D C 0.190 176.522 176.300 0.054 0.000 1.137 133 D CA 0.790 54.831 54.000 0.069 0.000 0.677 133 D CB -1.057 39.788 40.800 0.075 0.000 1.049 133 D HN 0.880 nan 8.370 nan 0.000 0.427 134 N N -0.877 117.859 118.700 0.060 0.000 2.666 134 N HA -0.298 4.442 4.740 -0.000 0.000 0.248 134 N C -0.374 175.159 175.510 0.039 0.000 1.118 134 N CA 1.191 54.276 53.050 0.058 0.000 0.722 134 N CB -0.625 37.889 38.487 0.045 0.000 1.050 134 N HN 0.527 nan 8.380 nan 0.000 0.550 135 R N 0.737 121.254 120.500 0.029 0.000 2.288 135 R HA 0.192 4.532 4.340 -0.000 0.000 0.326 135 R C -0.091 176.202 176.300 -0.011 0.000 0.959 135 R CA -0.821 55.287 56.100 0.013 0.000 0.834 135 R CB 1.149 31.460 30.300 0.018 0.000 1.157 135 R HN 0.197 nan 8.270 nan 0.000 0.470 136 Q N 2.137 121.920 119.800 -0.028 0.000 2.513 136 Q HA 0.023 4.363 4.340 -0.000 0.000 0.227 136 Q C 0.240 176.210 176.000 -0.050 0.000 1.257 136 Q CA 0.253 56.015 55.803 -0.069 0.000 0.915 136 Q CB 0.658 29.343 28.738 -0.089 0.000 1.507 136 Q HN 0.632 nan 8.270 nan 0.000 0.543 137 S N 4.330 120.008 115.700 -0.037 0.000 2.539 137 S HA 0.350 4.820 4.470 -0.000 0.000 0.221 137 S C 0.209 174.811 174.600 0.003 0.000 0.987 137 S CA 0.002 58.197 58.200 -0.007 0.000 0.929 137 S CB -0.157 63.053 63.200 0.017 0.000 0.832 137 S HN 0.656 nan 8.310 nan 0.000 0.492 138 L N -3.055 118.158 121.223 -0.017 0.000 2.940 138 L HA 0.934 5.274 4.340 -0.000 0.000 0.270 138 L C -0.742 176.099 176.870 -0.048 0.000 1.030 138 L CA -0.291 54.552 54.840 0.005 0.000 0.928 138 L CB 0.747 42.858 42.059 0.087 0.000 1.506 138 L HN 0.144 nan 8.230 nan 0.000 0.405 139 G N 0.359 109.128 108.800 -0.052 0.000 2.720 139 G HA2 0.829 4.789 3.960 -0.000 0.000 0.295 139 G HA3 0.829 4.789 3.960 -0.000 0.000 0.295 139 G C -1.892 172.891 174.900 -0.195 0.000 1.437 139 G CA -0.290 44.697 45.100 -0.188 0.000 0.886 139 G HN 1.339 nan 8.290 nan 0.000 0.509 140 F N -0.812 118.830 119.950 -0.513 0.000 2.693 140 F HA 0.851 5.378 4.527 -0.000 0.000 0.309 140 F C -0.271 175.222 175.800 -0.511 0.000 1.129 140 F CA -1.009 56.576 58.000 -0.692 0.000 0.948 140 F CB 1.488 39.500 39.000 -1.647 0.000 1.315 140 F HN 0.696 nan 8.300 nan 0.000 0.447 141 T N 0.661 115.047 114.554 -0.280 0.000 2.925 141 T HA 0.828 5.178 4.350 -0.000 0.000 0.285 141 T C -0.410 174.244 174.700 -0.077 0.000 1.021 141 T CA -0.619 61.329 62.100 -0.253 0.000 1.042 141 T CB 1.746 70.535 68.868 -0.131 0.000 1.037 141 T HN 1.073 nan 8.240 nan 0.000 0.481 142 I N -0.991 119.533 120.570 -0.078 0.000 2.846 142 I HA 0.859 5.029 4.170 -0.000 0.000 0.307 142 I C -0.485 175.651 176.117 0.031 0.000 1.053 142 I CA -0.874 60.464 61.300 0.065 0.000 1.050 142 I CB 2.476 40.537 38.000 0.101 0.000 1.239 142 I HN 0.812 nan 8.210 nan 0.000 0.439 143 T N 1.450 116.044 114.554 0.067 0.000 2.912 143 T HA 0.585 4.935 4.350 -0.000 0.000 0.299 143 T C -0.875 173.845 174.700 0.034 0.000 1.052 143 T CA -0.303 61.821 62.100 0.040 0.000 0.996 143 T CB 1.829 70.730 68.868 0.055 0.000 1.070 143 T HN 1.035 nan 8.240 nan 0.000 0.465 144 T N 1.883 116.440 114.554 0.005 0.000 2.906 144 T HA 0.440 4.790 4.350 -0.000 0.000 0.295 144 T C 0.700 175.401 174.700 0.001 0.000 1.061 144 T CA -0.663 61.427 62.100 -0.017 0.000 1.000 144 T CB 1.188 70.013 68.868 -0.072 0.000 1.103 144 T HN 0.768 nan 8.240 nan 0.000 0.486 145 N N 2.044 120.751 118.700 0.011 0.000 2.270 145 N HA 0.090 4.830 4.740 -0.000 0.000 0.198 145 N C -0.233 175.284 175.510 0.013 0.000 1.117 145 N CA -0.472 52.589 53.050 0.019 0.000 0.845 145 N CB 0.463 38.969 38.487 0.033 0.000 0.980 145 N HN 0.428 nan 8.380 nan 0.000 0.486 146 K N 0.724 121.121 120.400 -0.005 0.000 2.174 146 K HA 0.161 4.481 4.320 -0.000 0.000 0.275 146 K C 0.216 176.819 176.600 0.006 0.000 1.015 146 K CA -0.456 55.832 56.287 0.001 0.000 0.933 146 K CB 1.583 34.073 32.500 -0.016 0.000 1.025 146 K HN -0.076 nan 8.250 nan 0.000 0.463 147 N N 1.052 119.765 118.700 0.021 0.000 2.148 147 N HA -0.005 4.734 4.740 -0.000 0.000 0.186 147 N C -0.189 175.336 175.510 0.024 0.000 1.031 147 N CA 1.010 54.075 53.050 0.024 0.000 0.848 147 N CB 0.314 38.821 38.487 0.033 0.000 1.005 147 N HN 0.383 nan 8.380 nan 0.000 0.427 148 M N 1.261 120.882 119.600 0.034 0.000 2.157 148 M HA 0.325 4.805 4.480 -0.000 0.000 0.354 148 M C -0.803 175.500 176.300 0.005 0.000 1.170 148 M CA -0.472 54.848 55.300 0.032 0.000 1.060 148 M CB 1.052 33.688 32.600 0.061 0.000 1.615 148 M HN -0.165 nan 8.290 nan 0.000 0.460 149 V N 3.796 123.700 119.914 -0.015 0.000 2.876 149 V HA 0.649 4.769 4.120 -0.000 0.000 0.312 149 V C -0.101 175.953 176.094 -0.067 0.000 1.085 149 V CA -0.508 61.758 62.300 -0.056 0.000 0.945 149 V CB 2.508 34.288 31.823 -0.071 0.000 1.017 149 V HN 1.017 nan 8.190 nan 0.000 0.428 150 T N 4.155 118.648 114.554 -0.102 0.000 2.918 150 T HA 0.249 4.599 4.350 -0.000 0.000 0.302 150 T C 1.339 175.980 174.700 -0.098 0.000 1.045 150 T CA -0.472 61.572 62.100 -0.094 0.000 1.114 150 T CB 0.739 69.540 68.868 -0.111 0.000 0.965 150 T HN 0.470 nan 8.240 nan 0.000 0.540 151 I N 1.117 121.633 120.570 -0.089 0.000 2.208 151 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 151 I C 2.732 178.805 176.117 -0.074 0.000 1.097 151 I CA 1.483 62.686 61.300 -0.162 0.000 1.363 151 I CB -1.375 36.531 38.000 -0.158 0.000 1.051 151 I HN 0.889 nan 8.210 nan 0.000 0.413 152 Q N 0.590 120.311 119.800 -0.132 0.000 2.062 152 Q HA -0.310 4.030 4.340 -0.000 0.000 0.209 152 Q C 2.219 178.131 176.000 -0.146 0.000 0.996 152 Q CA 2.593 58.136 55.803 -0.432 0.000 0.859 152 Q CB -0.139 28.226 28.738 -0.622 0.000 0.920 152 Q HN 0.528 nan 8.270 nan 0.000 0.415 153 E N -0.245 119.850 120.200 -0.176 0.000 2.070 153 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 153 E C 2.064 178.594 176.600 -0.116 0.000 1.004 153 E CA 1.476 57.632 56.400 -0.407 0.000 0.805 153 E CB -0.149 29.118 29.700 -0.722 0.000 0.744 153 E HN 0.422 nan 8.360 nan 0.000 0.451 154 L N 0.524 121.744 121.223 -0.004 0.000 2.056 154 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 154 L C 2.493 179.561 176.870 0.331 0.000 1.078 154 L CA 1.301 56.237 54.840 0.159 0.000 0.749 154 L CB -0.556 41.642 42.059 0.231 0.000 0.901 154 L HN 0.224 nan 8.230 nan 0.000 0.433 155 D N -0.362 120.290 120.400 0.420 0.000 2.117 155 D HA -0.266 4.374 4.640 -0.000 0.000 0.197 155 D C 2.069 178.625 176.300 0.428 0.000 0.987 155 D CA 1.281 55.623 54.000 0.571 0.000 0.829 155 D CB -0.095 41.128 40.800 0.706 0.000 0.961 155 D HN 0.311 nan 8.370 nan 0.000 0.460 156 Y N 1.338 121.844 120.300 0.343 0.000 2.097 156 Y HA -0.167 4.382 4.550 -0.000 0.000 0.282 156 Y C 2.085 178.246 175.900 0.435 0.000 1.152 156 Y CA 2.037 60.426 58.100 0.481 0.000 1.136 156 Y CB -0.149 38.586 38.460 0.459 0.000 0.975 156 Y HN -0.121 nan 8.280 nan 0.000 0.498 157 K N 0.013 120.611 120.400 0.330 0.000 2.147 157 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 157 K C 2.299 179.076 176.600 0.295 0.000 1.049 157 K CA 1.103 57.553 56.287 0.271 0.000 0.936 157 K CB -0.321 32.356 32.500 0.295 0.000 0.722 157 K HN 0.446 nan 8.250 nan 0.000 0.446 158 A N 1.569 124.564 122.820 0.292 0.000 1.874 158 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 158 A C 1.992 179.729 177.584 0.254 0.000 1.189 158 A CA 0.954 53.223 52.037 0.386 0.000 0.615 158 A CB -0.256 18.897 19.000 0.255 0.000 0.830 158 A HN 0.165 nan 8.150 nan 0.000 0.443 159 R N -1.377 119.175 120.500 0.087 0.000 2.115 159 R HA -0.128 4.212 4.340 -0.000 0.000 0.230 159 R C 2.144 178.456 176.300 0.020 0.000 1.111 159 R CA 1.414 57.480 56.100 -0.057 0.000 0.976 159 R CB -0.575 29.503 30.300 -0.369 0.000 0.870 159 R HN 0.779 nan 8.270 nan 0.000 0.445 160 H N 0.131 119.147 119.070 -0.090 0.000 2.267 160 H HA -0.215 4.341 4.556 -0.000 0.000 0.297 160 H C 1.852 177.159 175.328 -0.036 0.000 1.080 160 H CA 2.154 58.148 56.048 -0.089 0.000 1.278 160 H CB -0.419 29.196 29.762 -0.246 0.000 1.365 160 H HN 0.291 nan 8.280 nan 0.000 0.489 161 W N 0.847 122.016 121.300 -0.219 0.000 2.317 161 W HA -0.235 4.424 4.660 -0.000 0.000 0.318 161 W C 2.089 178.317 176.519 -0.485 0.000 1.227 161 W CA 2.198 59.288 57.345 -0.425 0.000 1.269 161 W CB -0.481 28.598 29.460 -0.635 0.000 1.155 161 W HN 0.261 nan 8.180 nan 0.000 0.484 162 L N -0.270 120.888 121.223 -0.110 0.000 2.275 162 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 162 L C 2.281 179.028 176.870 -0.204 0.000 1.119 162 L CA 1.494 56.255 54.840 -0.132 0.000 0.790 162 L CB -1.002 41.032 42.059 -0.041 0.000 0.919 162 L HN -0.037 nan 8.230 nan 0.000 0.443 163 T N -1.024 113.412 114.554 -0.198 0.000 2.851 163 T HA -0.152 4.198 4.350 -0.000 0.000 0.262 163 T C 1.962 176.532 174.700 -0.217 0.000 1.043 163 T CA 0.982 63.004 62.100 -0.129 0.000 1.140 163 T CB 0.067 68.962 68.868 0.045 0.000 0.872 163 T HN 0.181 nan 8.240 nan 0.000 0.446 164 K N 0.562 120.731 120.400 -0.384 0.000 2.057 164 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 164 K C 2.202 178.511 176.600 -0.485 0.000 1.050 164 K CA 1.046 57.075 56.287 -0.429 0.000 0.935 164 K CB 0.206 32.349 32.500 -0.594 0.000 0.715 164 K HN 0.167 nan 8.250 nan 0.000 0.439 165 E N -0.283 119.478 120.200 -0.732 0.000 2.251 165 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 165 E C 0.965 177.289 176.600 -0.461 0.000 0.964 165 E CA 0.619 56.538 56.400 -0.801 0.000 0.868 165 E CB 0.508 29.199 29.700 -1.683 0.000 0.828 165 E HN 0.079 nan 8.360 nan 0.000 0.481 166 K N 0.736 120.944 120.400 -0.321 0.000 2.438 166 K HA 0.186 4.506 4.320 -0.000 0.000 0.205 166 K C -0.270 176.315 176.600 -0.024 0.000 1.033 166 K CA -0.208 56.036 56.287 -0.071 0.000 1.089 166 K CB 0.891 33.477 32.500 0.143 0.000 0.857 166 K HN -0.002 nan 8.250 nan 0.000 0.522 167 K N 0.991 121.338 120.400 -0.089 0.000 3.077 167 K HA -0.200 4.120 4.320 -0.000 0.000 0.264 167 K C 0.973 177.591 176.600 0.030 0.000 1.008 167 K CA 0.132 56.387 56.287 -0.054 0.000 0.740 167 K CB -1.372 31.066 32.500 -0.103 0.000 1.273 167 K HN 0.039 nan 8.250 nan 0.000 0.477 168 L N 0.047 121.295 121.223 0.042 0.000 2.013 168 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 168 L C 0.391 177.144 176.870 -0.195 0.000 1.073 168 L CA 1.931 56.739 54.840 -0.053 0.000 0.753 168 L CB -0.046 41.731 42.059 -0.470 0.000 0.890 168 L HN 0.276 nan 8.230 nan 0.000 0.432 169 Y N -0.064 120.330 120.300 0.156 0.000 2.331 169 Y HA 0.553 5.103 4.550 -0.000 0.000 0.334 169 Y C 0.228 176.188 175.900 0.100 0.000 0.960 169 Y CA -1.323 56.862 58.100 0.142 0.000 1.130 169 Y CB 1.059 39.569 38.460 0.083 0.000 1.164 169 Y HN 0.156 nan 8.280 nan 0.000 0.458 170 E N 1.503 121.849 120.200 0.244 0.000 2.396 170 E HA 0.258 4.608 4.350 -0.000 0.000 0.251 170 E C 0.052 176.768 176.600 0.193 0.000 0.949 170 E CA -0.861 55.649 56.400 0.184 0.000 0.834 170 E CB 1.402 31.179 29.700 0.129 0.000 1.309 170 E HN 0.546 nan 8.360 nan 0.000 0.405 171 F N 1.020 121.010 119.950 0.066 0.000 2.186 171 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 171 F C 1.161 176.998 175.800 0.062 0.000 1.090 171 F CA 1.543 59.575 58.000 0.052 0.000 1.307 171 F CB 0.439 39.460 39.000 0.034 0.000 1.019 171 F HN 0.346 nan 8.300 nan 0.000 0.489 172 D N 0.230 120.726 120.400 0.160 0.000 2.819 172 D HA 0.376 5.016 4.640 -0.000 0.000 0.326 172 D C 0.079 176.432 176.300 0.088 0.000 1.408 172 D CA 0.635 54.676 54.000 0.068 0.000 0.811 172 D CB 0.309 41.219 40.800 0.185 0.000 1.148 172 D HN 0.411 nan 8.370 nan 0.000 0.457 173 G N -0.760 108.099 108.800 0.100 0.000 2.399 173 G HA2 0.413 4.373 3.960 -0.000 0.000 0.256 173 G HA3 0.413 4.373 3.960 -0.000 0.000 0.256 173 G C -1.453 173.528 174.900 0.135 0.000 1.236 173 G CA 0.024 45.183 45.100 0.098 0.000 0.914 173 G HN 0.346 nan 8.290 nan 0.000 0.482 174 S N -1.840 113.911 115.700 0.086 0.000 2.596 174 S HA 0.663 5.133 4.470 -0.000 0.000 0.270 174 S C 1.180 175.734 174.600 -0.078 0.000 1.155 174 S CA 0.807 59.067 58.200 0.099 0.000 0.827 174 S CB 1.158 64.533 63.200 0.291 0.000 1.130 174 S HN 2.219 nan 8.310 nan 0.000 0.467 175 A N 0.911 123.565 122.820 -0.278 0.000 2.178 175 A HA 0.277 4.597 4.320 -0.000 0.000 0.218 175 A C 0.233 177.385 177.584 -0.720 0.000 1.157 175 A CA 0.998 52.649 52.037 -0.643 0.000 0.689 175 A CB -0.770 17.579 19.000 -1.085 0.000 0.787 175 A HN 0.610 nan 8.150 nan 0.000 0.465 176 F N -3.213 116.746 119.950 0.015 0.000 2.712 176 F HA 0.593 5.120 4.527 -0.000 0.000 0.367 176 F C 1.235 176.925 175.800 -0.183 0.000 1.132 176 F CA -0.562 57.425 58.000 -0.022 0.000 1.066 176 F CB 1.019 40.066 39.000 0.077 0.000 1.416 176 F HN -0.023 nan 8.300 nan 0.000 0.515 177 E N 0.043 120.233 120.200 -0.017 0.000 2.391 177 E HA 0.200 4.550 4.350 -0.000 0.000 0.206 177 E C -0.575 175.810 176.600 -0.358 0.000 0.851 177 E CA 0.516 56.770 56.400 -0.244 0.000 1.059 177 E CB 0.608 30.189 29.700 -0.199 0.000 1.065 177 E HN 0.555 nan 8.360 nan 0.000 0.512 178 S N -2.089 113.533 115.700 -0.130 0.000 2.615 178 S HA 0.835 5.305 4.470 -0.000 0.000 0.268 178 S C -0.061 174.733 174.600 0.323 0.000 1.146 178 S CA -0.566 57.679 58.200 0.074 0.000 0.818 178 S CB 1.367 64.621 63.200 0.091 0.000 1.111 178 S HN 0.434 nan 8.310 nan 0.000 0.465 179 G N -0.121 108.963 108.800 0.474 0.000 2.356 179 G HA2 0.620 4.580 3.960 -0.000 0.000 0.294 179 G HA3 0.620 4.580 3.960 -0.000 0.000 0.294 179 G C -1.963 173.168 174.900 0.385 0.000 1.423 179 G CA -0.160 45.122 45.100 0.303 0.000 0.806 179 G HN 1.891 nan 8.290 nan 0.000 0.527 180 Y N -1.660 118.713 120.300 0.121 0.000 2.625 180 Y HA 0.830 5.380 4.550 -0.000 0.000 0.338 180 Y C -1.146 174.838 175.900 0.141 0.000 1.123 180 Y CA -1.742 56.454 58.100 0.160 0.000 1.046 180 Y CB 1.693 40.205 38.460 0.087 0.000 1.299 180 Y HN 0.715 nan 8.280 nan 0.000 0.464 181 I N 2.759 123.514 120.570 0.309 0.000 2.378 181 I HA 0.469 4.639 4.170 -0.000 0.000 0.291 181 I C -1.086 175.088 176.117 0.095 0.000 0.992 181 I CA -0.813 60.509 61.300 0.037 0.000 1.154 181 I CB 1.115 39.105 38.000 -0.017 0.000 1.315 181 I HN 0.801 nan 8.210 nan 0.000 0.448 182 K N 7.286 127.650 120.400 -0.061 0.000 2.244 182 K HA 0.473 4.793 4.320 -0.000 0.000 0.260 182 K C -1.916 174.428 176.600 -0.428 0.000 0.951 182 K CA -0.450 55.824 56.287 -0.022 0.000 0.826 182 K CB 1.091 33.748 32.500 0.263 0.000 1.108 182 K HN 0.462 nan 8.250 nan 0.000 0.433 183 F N 1.681 121.336 119.950 -0.491 0.000 2.458 183 F HA 0.348 4.875 4.527 -0.000 0.000 0.336 183 F C 0.005 175.506 175.800 -0.498 0.000 1.114 183 F CA -0.545 57.119 58.000 -0.560 0.000 0.987 183 F CB 2.466 40.936 39.000 -0.884 0.000 1.130 183 F HN 0.354 nan 8.300 nan 0.000 0.458 184 T N 2.674 117.176 114.554 -0.087 0.000 2.848 184 T HA 0.352 4.702 4.350 -0.000 0.000 0.285 184 T C -0.481 174.231 174.700 0.021 0.000 0.995 184 T CA -0.881 61.198 62.100 -0.034 0.000 0.970 184 T CB 1.413 70.268 68.868 -0.022 0.000 0.976 184 T HN 0.489 nan 8.240 nan 0.000 0.441 185 E N 1.316 121.551 120.200 0.058 0.000 2.267 185 E HA 0.329 4.679 4.350 -0.000 0.000 0.258 185 E C 1.064 177.692 176.600 0.047 0.000 1.074 185 E CA -0.887 55.555 56.400 0.071 0.000 0.915 185 E CB 1.428 31.192 29.700 0.107 0.000 1.186 185 E HN 0.481 nan 8.360 nan 0.000 0.439 186 K N 1.130 121.554 120.400 0.040 0.000 2.059 186 K HA -0.221 4.099 4.320 -0.000 0.000 0.212 186 K C 1.378 177.994 176.600 0.028 0.000 1.050 186 K CA 2.022 58.325 56.287 0.027 0.000 0.927 186 K CB -0.178 32.337 32.500 0.025 0.000 0.714 186 K HN 0.426 nan 8.250 nan 0.000 0.447 187 N N 0.592 119.313 118.700 0.036 0.000 2.501 187 N HA -0.109 4.631 4.740 -0.000 0.000 0.195 187 N C -0.587 174.945 175.510 0.036 0.000 1.213 187 N CA 1.076 54.146 53.050 0.034 0.000 0.864 187 N CB -0.824 37.684 38.487 0.036 0.000 0.999 187 N HN 0.336 nan 8.380 nan 0.000 0.454 188 N N -1.987 116.736 118.700 0.037 0.000 2.815 188 N HA -0.217 4.523 4.740 -0.000 0.000 0.247 188 N C -0.917 174.625 175.510 0.053 0.000 1.030 188 N CA 1.060 54.132 53.050 0.037 0.000 0.881 188 N CB -1.772 36.731 38.487 0.027 0.000 1.134 188 N HN 0.664 nan 8.380 nan 0.000 0.582 189 T N -1.063 113.534 114.554 0.071 0.000 2.919 189 T HA 0.497 4.847 4.350 -0.000 0.000 0.302 189 T C 0.474 175.255 174.700 0.134 0.000 1.031 189 T CA 0.131 62.291 62.100 0.101 0.000 1.127 189 T CB 1.831 70.765 68.868 0.110 0.000 0.952 189 T HN 0.285 nan 8.240 nan 0.000 0.540 190 S N 1.410 117.205 115.700 0.159 0.000 2.685 190 S HA 0.922 5.392 4.470 -0.000 0.000 0.282 190 S C -1.096 173.658 174.600 0.257 0.000 1.159 190 S CA -1.105 57.164 58.200 0.114 0.000 0.833 190 S CB 1.526 64.755 63.200 0.048 0.000 1.151 190 S HN 1.365 nan 8.310 nan 0.000 0.485 191 F N -2.648 117.364 119.950 0.104 0.000 2.770 191 F HA 0.844 5.371 4.527 -0.000 0.000 0.313 191 F C -1.907 173.927 175.800 0.056 0.000 1.154 191 F CA -1.302 56.694 58.000 -0.007 0.000 0.923 191 F CB 0.595 39.502 39.000 -0.155 0.000 1.301 191 F HN 0.962 nan 8.300 nan 0.000 0.449 192 W N 0.306 121.618 121.300 0.020 0.000 3.118 192 W HA 0.781 5.441 4.660 -0.000 0.000 0.328 192 W C -2.760 173.715 176.519 -0.074 0.000 1.239 192 W CA -1.941 55.350 57.345 -0.089 0.000 1.176 192 W CB 1.046 30.535 29.460 0.049 0.000 1.433 192 W HN 0.657 nan 8.180 nan 0.000 0.562 193 F N 1.527 121.825 119.950 0.580 0.000 2.520 193 F HA 0.172 4.699 4.527 -0.000 0.000 0.322 193 F C 0.656 176.777 175.800 0.535 0.000 1.103 193 F CA -1.018 57.196 58.000 0.356 0.000 0.926 193 F CB 1.684 40.829 39.000 0.241 0.000 1.154 193 F HN 0.126 nan 8.300 nan 0.000 0.453 194 D N 3.010 123.803 120.400 0.654 0.000 2.417 194 D HA 0.077 4.717 4.640 -0.000 0.000 0.250 194 D C 0.754 177.256 176.300 0.336 0.000 1.166 194 D CA 0.378 54.686 54.000 0.513 0.000 0.881 194 D CB 1.217 42.273 40.800 0.427 0.000 1.164 194 D HN 0.569 nan 8.370 nan 0.000 0.467 195 L N 3.344 124.725 121.223 0.262 0.000 2.395 195 L HA 0.041 4.381 4.340 -0.000 0.000 0.218 195 L C 0.534 177.373 176.870 -0.051 0.000 1.130 195 L CA 0.425 55.278 54.840 0.021 0.000 0.826 195 L CB -0.049 41.829 42.059 -0.302 0.000 0.941 195 L HN 0.296 nan 8.230 nan 0.000 0.451 196 F N -0.113 120.075 119.950 0.396 0.000 2.507 196 F HA 0.425 4.952 4.527 -0.000 0.000 0.327 196 F C -1.971 174.028 175.800 0.333 0.000 1.068 196 F CA -2.689 55.518 58.000 0.345 0.000 0.965 196 F CB 0.940 40.077 39.000 0.227 0.000 1.192 196 F HN -0.288 nan 8.300 nan 0.000 0.476 197 P HA 0.101 nan 4.420 nan 0.000 0.278 197 P C -1.164 176.304 177.300 0.281 0.000 1.238 197 P CA -0.563 62.746 63.100 0.350 0.000 0.794 197 P CB 0.795 32.473 31.700 -0.038 0.000 0.955 198 K N 2.094 122.670 120.400 0.294 0.000 2.527 198 K HA -0.084 4.236 4.320 -0.000 0.000 0.278 198 K C 1.712 178.517 176.600 0.343 0.000 0.981 198 K CA 0.205 56.645 56.287 0.254 0.000 1.009 198 K CB 0.441 33.045 32.500 0.173 0.000 0.895 198 K HN 0.508 nan 8.250 nan 0.000 0.493 199 K N 1.601 122.168 120.400 0.279 0.000 2.211 199 K HA -0.204 4.116 4.320 -0.000 0.000 0.204 199 K C 0.657 177.360 176.600 0.172 0.000 1.047 199 K CA 1.620 58.066 56.287 0.266 0.000 0.935 199 K CB 0.047 32.640 32.500 0.155 0.000 0.728 199 K HN 0.431 nan 8.250 nan 0.000 0.452 200 E N 0.725 121.012 120.200 0.144 0.000 2.427 200 E HA -0.026 4.324 4.350 -0.000 0.000 0.196 200 E C 0.416 177.078 176.600 0.104 0.000 1.028 200 E CA 0.173 56.627 56.400 0.088 0.000 0.864 200 E CB 0.084 29.823 29.700 0.064 0.000 0.813 200 E HN 0.118 nan 8.360 nan 0.000 0.514 201 L N 1.212 122.560 121.223 0.208 0.000 2.919 201 L HA 0.113 4.453 4.340 -0.000 0.000 0.242 201 L C -0.909 176.119 176.870 0.263 0.000 1.366 201 L CA -0.039 54.931 54.840 0.216 0.000 1.212 201 L CB -0.230 41.995 42.059 0.276 0.000 1.604 201 L HN -0.210 nan 8.230 nan 0.000 0.433 202 V N 1.326 121.305 119.914 0.109 0.000 2.444 202 V HA 0.480 4.600 4.120 -0.000 0.000 0.294 202 V C -1.622 174.505 176.094 0.055 0.000 1.022 202 V CA -1.368 60.960 62.300 0.047 0.000 0.850 202 V CB 1.257 33.007 31.823 -0.122 0.000 0.992 202 V HN 0.330 nan 8.190 nan 0.000 0.426 203 P HA 0.195 nan 4.420 nan 0.000 0.272 203 P C -0.775 176.674 177.300 0.248 0.000 1.254 203 P CA -0.394 62.807 63.100 0.169 0.000 0.795 203 P CB 0.431 32.252 31.700 0.201 0.000 1.022 204 F N 0.804 120.853 119.950 0.166 0.000 2.404 204 F HA 0.261 4.788 4.527 -0.000 0.000 0.359 204 F C -0.329 175.547 175.800 0.127 0.000 1.134 204 F CA -0.633 57.447 58.000 0.133 0.000 1.160 204 F CB 0.231 39.284 39.000 0.088 0.000 1.186 204 F HN -0.122 nan 8.300 nan 0.000 0.526 205 V N 10.548 130.154 119.914 -0.513 0.000 2.322 205 V HA 0.149 4.269 4.120 -0.000 0.000 0.258 205 V C -1.499 174.053 176.094 -0.904 0.000 1.074 205 V CA -1.249 60.704 62.300 -0.578 0.000 0.909 205 V CB 0.879 32.385 31.823 -0.528 0.000 1.090 205 V HN 0.647 nan 8.190 nan 0.000 0.486 206 P HA -0.204 nan 4.420 nan 0.000 0.216 206 P C 1.498 178.334 177.300 -0.774 0.000 1.150 206 P CA 1.461 64.139 63.100 -0.704 0.000 0.843 206 P CB -0.028 31.479 31.700 -0.322 0.000 0.787 207 Y N 0.257 120.079 120.300 -0.795 0.000 2.403 207 Y HA -0.038 4.512 4.550 -0.000 0.000 0.291 207 Y C 1.371 177.040 175.900 -0.385 0.000 1.143 207 Y CA 1.013 58.779 58.100 -0.556 0.000 1.257 207 Y CB -1.426 36.915 38.460 -0.198 0.000 0.984 207 Y HN -0.126 nan 8.280 nan 0.000 0.550 208 K N -0.803 119.139 120.400 -0.763 0.000 2.505 208 K HA 0.065 4.385 4.320 -0.000 0.000 0.192 208 K C 0.608 176.985 176.600 -0.372 0.000 1.025 208 K CA 0.445 56.412 56.287 -0.533 0.000 1.086 208 K CB -0.117 32.038 32.500 -0.575 0.000 0.840 208 K HN 0.457 nan 8.250 nan 0.000 0.514 209 F N -0.574 119.052 119.950 -0.539 0.000 2.640 209 F HA 0.184 4.711 4.527 -0.000 0.000 0.285 209 F C 1.166 176.704 175.800 -0.436 0.000 1.031 209 F CA -0.024 57.740 58.000 -0.393 0.000 1.240 209 F CB 0.505 39.334 39.000 -0.284 0.000 1.011 209 F HN -0.200 nan 8.300 nan 0.000 0.656 210 L N 1.482 122.550 121.223 -0.259 0.000 2.492 210 L HA -0.070 4.270 4.340 -0.000 0.000 0.223 210 L C 1.869 178.245 176.870 -0.822 0.000 1.132 210 L CA 0.589 55.212 54.840 -0.361 0.000 0.850 210 L CB -0.687 41.379 42.059 0.011 0.000 0.966 210 L HN 0.290 nan 8.230 nan 0.000 0.454 211 N N 1.902 119.964 118.700 -1.063 0.000 2.289 211 N HA -0.249 4.491 4.740 -0.000 0.000 0.184 211 N C 1.770 176.804 175.510 -0.793 0.000 1.016 211 N CA 1.688 53.871 53.050 -1.445 0.000 0.872 211 N CB -0.829 37.088 38.487 -0.949 0.000 0.973 211 N HN 0.587 nan 8.380 nan 0.000 0.433 212 I N -2.567 117.564 120.570 -0.732 0.000 2.358 212 I HA -0.319 3.851 4.170 -0.000 0.000 0.257 212 I C 0.935 176.762 176.117 -0.484 0.000 1.123 212 I CA 1.564 62.464 61.300 -0.667 0.000 1.393 212 I CB -0.717 36.644 38.000 -1.065 0.000 1.073 212 I HN -0.115 nan 8.210 nan 0.000 0.437 213 Y N 2.017 122.158 120.300 -0.265 0.000 2.490 213 Y HA 0.326 4.876 4.550 -0.000 0.000 0.281 213 Y C 2.529 178.436 175.900 0.011 0.000 1.174 213 Y CA -0.023 58.029 58.100 -0.080 0.000 1.295 213 Y CB -0.852 37.617 38.460 0.014 0.000 1.062 213 Y HN 0.197 nan 8.280 nan 0.000 0.522 214 G N 0.382 109.234 108.800 0.086 0.000 2.509 214 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 214 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 214 G C 1.080 176.052 174.900 0.119 0.000 1.124 214 G CA 1.005 46.238 45.100 0.222 0.000 0.776 214 G HN 0.459 nan 8.290 nan 0.000 0.547 215 D N -0.298 120.130 120.400 0.047 0.000 2.371 215 D HA -0.068 4.572 4.640 -0.000 0.000 0.221 215 D C 1.034 177.360 176.300 0.043 0.000 0.986 215 D CA 0.024 54.037 54.000 0.022 0.000 0.899 215 D CB -0.843 39.933 40.800 -0.040 0.000 0.902 215 D HN 0.272 nan 8.370 nan 0.000 0.530 216 N N -0.619 118.118 118.700 0.062 0.000 2.716 216 N HA -0.261 4.479 4.740 -0.000 0.000 0.250 216 N C -0.822 174.698 175.510 0.018 0.000 1.033 216 N CA 0.647 53.717 53.050 0.032 0.000 0.727 216 N CB -0.713 37.798 38.487 0.040 0.000 0.950 216 N HN 0.188 nan 8.380 nan 0.000 0.541 217 K N 0.139 120.534 120.400 -0.007 0.000 2.412 217 K HA 0.387 4.707 4.320 -0.000 0.000 0.281 217 K C -0.879 175.705 176.600 -0.027 0.000 1.027 217 K CA -0.102 56.158 56.287 -0.045 0.000 0.989 217 K CB 0.852 33.271 32.500 -0.136 0.000 0.935 217 K HN 0.046 nan 8.250 nan 0.000 0.475 218 V N 5.965 125.874 119.914 -0.008 0.000 2.638 218 V HA 0.513 4.633 4.120 -0.000 0.000 0.306 218 V C -0.854 175.251 176.094 0.019 0.000 1.052 218 V CA -0.711 61.589 62.300 -0.000 0.000 0.885 218 V CB 1.743 33.577 31.823 0.018 0.000 0.999 218 V HN 0.705 nan 8.190 nan 0.000 0.424 219 V N 0.788 120.714 119.914 0.019 0.000 3.001 219 V HA 0.698 4.818 4.120 -0.000 0.000 0.314 219 V C -0.474 175.641 176.094 0.035 0.000 1.099 219 V CA -0.887 61.438 62.300 0.041 0.000 0.989 219 V CB 2.115 33.977 31.823 0.065 0.000 1.040 219 V HN 0.747 nan 8.190 nan 0.000 0.434 220 D N 2.216 122.640 120.400 0.040 0.000 2.382 220 D HA 0.142 4.782 4.640 -0.000 0.000 0.259 220 D C 1.427 177.743 176.300 0.026 0.000 1.224 220 D CA 0.950 54.969 54.000 0.032 0.000 0.894 220 D CB 1.616 42.436 40.800 0.032 0.000 1.127 220 D HN 0.920 nan 8.370 nan 0.000 0.487 221 S N 3.959 119.669 115.700 0.017 0.000 2.481 221 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 221 S C 1.512 176.115 174.600 0.004 0.000 0.996 221 S CA 0.292 58.498 58.200 0.009 0.000 0.942 221 S CB 0.081 63.280 63.200 -0.002 0.000 0.768 221 S HN 0.321 nan 8.310 nan 0.000 0.520 222 K N 1.832 122.236 120.400 0.007 0.000 2.217 222 K HA 0.084 4.404 4.320 -0.000 0.000 0.202 222 K C 2.074 178.672 176.600 -0.002 0.000 1.051 222 K CA 1.379 57.667 56.287 0.001 0.000 0.952 222 K CB -0.295 32.209 32.500 0.006 0.000 0.736 222 K HN 0.692 nan 8.250 nan 0.000 0.453 223 S N -0.676 115.026 115.700 0.005 0.000 2.589 223 S HA 0.135 4.605 4.470 -0.000 0.000 0.235 223 S C 0.687 175.291 174.600 0.006 0.000 1.051 223 S CA -0.576 57.626 58.200 0.003 0.000 0.978 223 S CB -0.162 63.044 63.200 0.010 0.000 0.929 223 S HN 0.083 nan 8.310 nan 0.000 0.523 224 I N 3.368 123.950 120.570 0.021 0.000 2.948 224 I HA 0.186 4.356 4.170 -0.000 0.000 0.303 224 I C 0.057 176.178 176.117 0.006 0.000 1.224 224 I CA 0.293 61.618 61.300 0.041 0.000 1.442 224 I CB 0.392 38.442 38.000 0.084 0.000 1.328 224 I HN 0.273 nan 8.210 nan 0.000 0.578 225 K N 7.525 127.924 120.400 -0.002 0.000 2.207 225 K HA 0.714 5.034 4.320 -0.000 0.000 0.255 225 K C -1.413 175.115 176.600 -0.119 0.000 0.941 225 K CA -0.681 55.566 56.287 -0.066 0.000 0.825 225 K CB 1.089 33.552 32.500 -0.062 0.000 1.119 225 K HN 0.707 nan 8.250 nan 0.000 0.430 226 M N 3.139 122.603 119.600 -0.226 0.000 2.271 226 M HA 0.284 4.764 4.480 -0.000 0.000 0.285 226 M C -1.614 174.424 176.300 -0.437 0.000 1.059 226 M CA -0.437 54.621 55.300 -0.404 0.000 0.940 226 M CB 2.505 34.862 32.600 -0.405 0.000 1.636 226 M HN 0.538 nan 8.290 nan 0.000 0.460 227 E N 2.271 122.180 120.200 -0.485 0.000 2.256 227 E HA 0.640 4.990 4.350 -0.000 0.000 0.268 227 E C -1.361 174.839 176.600 -0.667 0.000 0.877 227 E CA -0.950 55.106 56.400 -0.574 0.000 0.757 227 E CB 3.338 32.720 29.700 -0.530 0.000 1.183 227 E HN 0.285 nan 8.360 nan 0.000 0.418 228 V N 3.300 122.766 119.914 -0.746 0.000 2.513 228 V HA 0.467 4.587 4.120 -0.000 0.000 0.299 228 V C -1.063 174.486 176.094 -0.909 0.000 1.035 228 V CA -0.629 61.291 62.300 -0.633 0.000 0.889 228 V CB 0.742 32.345 31.823 -0.368 0.000 0.988 228 V HN 0.534 nan 8.190 nan 0.000 0.440 229 F N 5.097 124.675 119.950 -0.620 0.000 2.493 229 F HA 0.728 5.255 4.527 -0.000 0.000 0.329 229 F C -0.146 175.393 175.800 -0.436 0.000 1.126 229 F CA -0.527 57.119 58.000 -0.590 0.000 0.937 229 F CB 1.548 40.000 39.000 -0.913 0.000 1.146 229 F HN 0.139 nan 8.300 nan 0.000 0.442 230 L N 3.168 124.293 121.223 -0.163 0.000 2.371 230 L HA 0.580 4.920 4.340 -0.000 0.000 0.262 230 L C -0.975 175.889 176.870 -0.010 0.000 1.006 230 L CA -1.018 53.710 54.840 -0.187 0.000 0.818 230 L CB 2.387 44.054 42.059 -0.653 0.000 1.354 230 L HN 0.511 nan 8.230 nan 0.000 0.415 231 N N 0.429 119.182 118.700 0.087 0.000 2.354 231 N HA 0.360 5.100 4.740 -0.000 0.000 0.287 231 N C -0.635 175.010 175.510 0.226 0.000 1.016 231 N CA -0.425 52.708 53.050 0.138 0.000 0.871 231 N CB 2.273 40.818 38.487 0.096 0.000 1.299 231 N HN 0.632 nan 8.380 nan 0.000 0.482 232 T N -1.771 112.915 114.554 0.221 0.000 2.828 232 T HA 0.161 4.511 4.350 -0.000 0.000 0.290 232 T C 0.679 175.470 174.700 0.152 0.000 1.019 232 T CA -0.320 61.898 62.100 0.196 0.000 1.031 232 T CB 0.985 69.936 68.868 0.139 0.000 1.001 232 T HN 0.500 nan 8.240 nan 0.000 0.531 233 H N 0.000 119.085 119.070 0.025 0.000 2.539 233 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 233 H CA 0.000 56.052 56.048 0.007 0.000 1.023 233 H CB 0.000 29.755 29.762 -0.013 0.000 1.292 233 H HN 0.000 nan 8.280 nan 0.000 0.496