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 3juw_1_C DATA FIRST_RESID 5 DATA SEQUENCE RQVLKTDRLV LEPQSXARFD QWFAXERQRD EAGHRDLTED QAWLRLCARQ DATA SEQUENCE GXWDAYACGF YYLLDPVSGE XRGEAGFQFR RRGFGPGFDN HPEAAWAVAS DATA SEQUENCE AHQGRGLAAE AXQALLAHHD RSXXXQRVVA LIARSNLPSL RLAERLGFRG DATA SEQUENCE YSDVAFDGAA HLLLERA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.242 176.300 -0.096 0.000 0.893 5 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 5 R CB 0.000 30.247 30.300 -0.088 0.000 0.687 6 Q N -0.499 119.285 119.800 -0.026 0.000 2.633 6 Q HA 0.376 4.715 4.340 -0.001 0.000 0.289 6 Q C -1.294 174.728 176.000 0.036 0.000 0.940 6 Q CA -1.133 54.660 55.803 -0.017 0.000 0.785 6 Q CB 1.722 30.478 28.738 0.031 0.000 1.467 6 Q HN -0.008 nan 8.270 nan 0.000 0.401 7 V N 2.230 122.155 119.914 0.019 0.000 2.521 7 V HA 0.215 4.335 4.120 -0.001 0.000 0.286 7 V C -0.142 175.964 176.094 0.021 0.000 1.034 7 V CA 0.011 62.341 62.300 0.051 0.000 1.045 7 V CB 0.062 31.902 31.823 0.028 0.000 0.974 7 V HN 0.522 nan 8.190 nan 0.000 0.480 8 L N 5.415 126.646 121.223 0.014 0.000 2.352 8 L HA 0.650 4.990 4.340 -0.001 0.000 0.269 8 L C 0.064 176.910 176.870 -0.041 0.000 1.034 8 L CA -0.726 54.073 54.840 -0.069 0.000 0.806 8 L CB 1.302 43.255 42.059 -0.177 0.000 1.244 8 L HN 0.462 nan 8.230 nan 0.000 0.447 9 K N 0.492 120.866 120.400 -0.044 0.000 2.324 9 K HA 0.608 4.928 4.320 -0.001 0.000 0.253 9 K C -0.720 175.860 176.600 -0.034 0.000 0.932 9 K CA -0.558 55.713 56.287 -0.027 0.000 0.799 9 K CB 2.454 34.946 32.500 -0.014 0.000 1.154 9 K HN 0.805 nan 8.250 nan 0.000 0.425 10 T N -2.390 112.145 114.554 -0.032 0.000 2.773 10 T HA 0.227 4.577 4.350 -0.001 0.000 0.278 10 T C 0.687 175.374 174.700 -0.022 0.000 1.011 10 T CA -0.720 61.361 62.100 -0.031 0.000 1.014 10 T CB 0.904 69.746 68.868 -0.044 0.000 1.293 10 T HN 0.357 nan 8.240 nan 0.000 0.554 11 D N 0.338 120.726 120.400 -0.021 0.000 2.133 11 D HA -0.117 4.522 4.640 -0.001 0.000 0.192 11 D C 1.797 178.088 176.300 -0.016 0.000 1.001 11 D CA 1.518 55.508 54.000 -0.016 0.000 0.844 11 D CB 0.026 40.816 40.800 -0.016 0.000 0.944 11 D HN 0.514 nan 8.370 nan 0.000 0.447 12 R N -1.043 119.445 120.500 -0.020 0.000 2.446 12 R HA 0.331 4.670 4.340 -0.001 0.000 0.254 12 R C 0.097 176.382 176.300 -0.024 0.000 0.918 12 R CA -0.060 56.028 56.100 -0.021 0.000 1.069 12 R CB 1.020 31.307 30.300 -0.022 0.000 1.194 12 R HN 0.078 nan 8.270 nan 0.000 0.534 13 L N 0.488 121.697 121.223 -0.024 0.000 2.370 13 L HA 0.510 4.850 4.340 -0.001 0.000 0.266 13 L C -0.641 176.224 176.870 -0.007 0.000 1.002 13 L CA -1.232 53.598 54.840 -0.018 0.000 0.818 13 L CB 2.597 44.642 42.059 -0.024 0.000 1.325 13 L HN -0.292 nan 8.230 nan 0.000 0.418 14 V N 3.528 123.449 119.914 0.011 0.000 2.370 14 V HA 0.367 4.487 4.120 -0.001 0.000 0.279 14 V C -0.045 176.087 176.094 0.063 0.000 1.029 14 V CA -0.369 61.948 62.300 0.029 0.000 0.870 14 V CB 1.495 33.340 31.823 0.037 0.000 0.984 14 V HN 0.450 nan 8.190 nan 0.000 0.451 15 L N 5.215 126.476 121.223 0.064 0.000 2.262 15 L HA 0.590 4.929 4.340 -0.001 0.000 0.288 15 L C 0.100 177.147 176.870 0.295 0.000 1.035 15 L CA -0.062 54.858 54.840 0.134 0.000 0.820 15 L CB 1.100 43.120 42.059 -0.065 0.000 1.204 15 L HN 0.651 nan 8.230 nan 0.000 0.424 16 E N 5.641 126.044 120.200 0.338 0.000 2.165 16 E HA 0.393 4.742 4.350 -0.001 0.000 0.266 16 E C -2.515 174.131 176.600 0.076 0.000 0.889 16 E CA -2.233 54.302 56.400 0.224 0.000 0.756 16 E CB 2.098 31.932 29.700 0.224 0.000 1.131 16 E HN 0.217 nan 8.360 nan 0.000 0.411 17 P HA -0.127 nan 4.420 nan 0.000 0.260 17 P C -0.857 176.149 177.300 -0.489 0.000 1.172 17 P CA 0.611 63.295 63.100 -0.694 0.000 0.760 17 P CB 0.302 31.325 31.700 -1.129 0.000 0.773 18 Q N 1.856 121.395 119.800 -0.436 0.000 2.274 18 Q HA 0.272 4.611 4.340 -0.001 0.000 0.280 18 Q C 0.589 176.408 176.000 -0.301 0.000 1.047 18 Q CA 0.605 56.029 55.803 -0.633 0.000 0.907 18 Q CB 0.407 28.838 28.738 -0.513 0.000 1.171 18 Q HN 0.570 nan 8.270 nan 0.000 0.381 22 R N -0.263 120.330 120.500 0.156 0.000 2.555 22 R HA 0.254 4.593 4.340 -0.001 0.000 0.272 22 R C 1.179 177.599 176.300 0.201 0.000 1.089 22 R CA 0.135 56.271 56.100 0.059 0.000 1.126 22 R CB -0.408 29.715 30.300 -0.295 0.000 1.250 22 R HN 0.520 nan 8.270 nan 0.000 0.551 23 F N 2.410 122.497 119.950 0.228 0.000 2.065 23 F HA -0.284 4.242 4.527 -0.001 0.000 0.298 23 F C 1.537 177.620 175.800 0.472 0.000 1.112 23 F CA 1.886 60.118 58.000 0.386 0.000 1.212 23 F CB 0.037 39.304 39.000 0.446 0.000 0.975 23 F HN 0.026 nan 8.300 nan 0.000 0.476 24 D N -0.185 120.284 120.400 0.115 0.000 2.144 24 D HA -0.208 4.431 4.640 -0.001 0.000 0.199 24 D C 2.241 178.541 176.300 -0.001 0.000 0.984 24 D CA 1.269 55.273 54.000 0.007 0.000 0.834 24 D CB -0.531 40.351 40.800 0.137 0.000 0.955 24 D HN 0.516 nan 8.370 nan 0.000 0.465 25 Q N -0.910 118.917 119.800 0.046 0.000 2.049 25 Q HA -0.138 4.202 4.340 -0.001 0.000 0.198 25 Q C 2.071 178.107 176.000 0.060 0.000 0.971 25 Q CA 0.992 56.806 55.803 0.019 0.000 0.833 25 Q CB -0.116 28.612 28.738 -0.016 0.000 0.896 25 Q HN 0.379 nan 8.270 nan 0.000 0.434 26 W N 0.185 121.435 121.300 -0.084 0.000 2.388 26 W HA -0.224 4.436 4.660 -0.000 0.000 0.294 26 W C 1.746 178.307 176.519 0.071 0.000 1.212 26 W CA 1.114 58.484 57.345 0.042 0.000 1.271 26 W CB -0.412 29.176 29.460 0.214 0.000 1.126 26 W HN 0.200 nan 8.180 nan 0.000 0.535 27 F N 1.736 121.564 119.950 -0.205 0.000 2.134 27 F HA 0.078 4.605 4.527 -0.000 0.000 0.299 27 F C 1.768 177.364 175.800 -0.340 0.000 1.097 27 F CA 1.069 58.786 58.000 -0.473 0.000 1.264 27 F CB -1.423 37.190 39.000 -0.646 0.000 1.001 27 F HN -0.115 nan 8.300 nan 0.000 0.479 31 R N 1.823 122.169 120.500 -0.257 0.000 2.120 31 R HA 0.025 4.364 4.340 -0.001 0.000 0.234 31 R C 1.885 178.104 176.300 -0.135 0.000 1.123 31 R CA 1.652 57.618 56.100 -0.224 0.000 0.975 31 R CB 0.062 30.126 30.300 -0.393 0.000 0.866 31 R HN 0.102 nan 8.270 nan 0.000 0.446 32 Q N -0.529 119.192 119.800 -0.132 0.000 2.403 32 Q HA 0.044 4.383 4.340 -0.001 0.000 0.203 32 Q C -0.098 175.864 176.000 -0.062 0.000 0.932 32 Q CA -0.052 55.698 55.803 -0.088 0.000 0.945 32 Q CB 0.413 29.101 28.738 -0.083 0.000 1.045 32 Q HN 0.071 nan 8.270 nan 0.000 0.511 33 R N 1.959 122.423 120.500 -0.060 0.000 2.205 33 R HA 0.036 4.376 4.340 -0.001 0.000 0.342 33 R C -0.920 175.366 176.300 -0.024 0.000 1.058 33 R CA -0.231 55.833 56.100 -0.059 0.000 0.904 33 R CB 0.366 30.593 30.300 -0.122 0.000 1.089 33 R HN -0.148 nan 8.270 nan 0.000 0.471 34 D N 4.093 124.479 120.400 -0.024 0.000 2.498 34 D HA 0.020 4.659 4.640 -0.001 0.000 0.229 34 D C -0.895 175.410 176.300 0.008 0.000 1.188 34 D CA 0.415 54.412 54.000 -0.006 0.000 1.028 34 D CB 0.186 40.979 40.800 -0.012 0.000 1.087 34 D HN 0.636 nan 8.370 nan 0.000 0.510 35 E N 1.561 121.787 120.200 0.043 0.000 2.381 35 E HA 0.469 4.819 4.350 -0.001 0.000 0.286 35 E C -1.275 175.410 176.600 0.142 0.000 0.960 35 E CA -1.013 55.434 56.400 0.078 0.000 0.793 35 E CB 1.144 30.876 29.700 0.054 0.000 1.225 35 E HN 0.267 nan 8.360 nan 0.000 0.420 36 A N 2.265 125.143 122.820 0.097 0.000 2.580 36 A HA 0.400 4.720 4.320 -0.001 0.000 0.244 36 A C 1.226 178.854 177.584 0.073 0.000 1.045 36 A CA 1.426 53.502 52.037 0.067 0.000 0.761 36 A CB -0.697 18.320 19.000 0.027 0.000 0.962 36 A HN 1.364 nan 8.150 nan 0.000 0.512 37 G N 1.525 110.316 108.800 -0.015 0.000 2.179 37 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.220 37 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.220 37 G C 0.535 175.166 174.900 -0.449 0.000 0.990 37 G CA 0.626 45.614 45.100 -0.186 0.000 0.646 37 G HN 0.951 nan 8.290 nan 0.000 0.517 38 H N -0.430 118.654 119.070 0.024 0.000 1.920 38 H HA 0.094 4.650 4.556 -0.001 0.000 0.186 38 H C 2.597 177.919 175.328 -0.010 0.000 0.924 38 H CA 0.585 56.634 56.048 0.001 0.000 1.039 38 H CB -0.237 29.516 29.762 -0.016 0.000 1.126 38 H HN 0.429 nan 8.280 nan 0.000 0.379 39 R N 1.907 122.478 120.500 0.119 0.000 2.159 39 R HA -0.101 4.239 4.340 -0.001 0.000 0.237 39 R C 0.354 176.673 176.300 0.032 0.000 1.131 39 R CA 2.122 58.245 56.100 0.039 0.000 0.982 39 R CB -0.350 29.967 30.300 0.028 0.000 0.868 39 R HN 0.279 nan 8.270 nan 0.000 0.453 40 D N 0.441 120.868 120.400 0.045 0.000 2.402 40 D HA 0.102 4.742 4.640 -0.001 0.000 0.216 40 D C 0.282 176.627 176.300 0.074 0.000 1.128 40 D CA -0.344 53.684 54.000 0.047 0.000 0.833 40 D CB -0.080 40.738 40.800 0.031 0.000 0.971 40 D HN 0.169 nan 8.370 nan 0.000 0.503 41 L N 1.756 123.044 121.223 0.109 0.000 2.453 41 L HA 0.152 4.491 4.340 -0.001 0.000 0.272 41 L C 1.255 178.262 176.870 0.228 0.000 1.182 41 L CA -0.100 54.834 54.840 0.157 0.000 0.858 41 L CB 0.678 42.865 42.059 0.214 0.000 1.120 41 L HN 0.090 nan 8.230 nan 0.000 0.474 42 T N -1.571 113.077 114.554 0.157 0.000 2.828 42 T HA 0.048 4.398 4.350 -0.001 0.000 0.290 42 T C 0.945 175.695 174.700 0.082 0.000 1.019 42 T CA -0.515 61.679 62.100 0.156 0.000 1.031 42 T CB 1.209 70.131 68.868 0.090 0.000 1.001 42 T HN 0.768 nan 8.240 nan 0.000 0.531 43 E N 0.185 120.400 120.200 0.026 0.000 2.077 43 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 43 E C 1.499 178.055 176.600 -0.074 0.000 0.989 43 E CA 1.630 57.868 56.400 -0.270 0.000 0.800 43 E CB -0.250 29.426 29.700 -0.040 0.000 0.746 43 E HN 0.839 nan 8.360 nan 0.000 0.452 44 D N -0.100 120.296 120.400 -0.006 0.000 2.144 44 D HA -0.163 4.476 4.640 -0.001 0.000 0.200 44 D C 2.018 178.392 176.300 0.122 0.000 0.978 44 D CA 1.250 55.273 54.000 0.039 0.000 0.833 44 D CB 0.089 40.896 40.800 0.011 0.000 0.961 44 D HN 0.270 nan 8.370 nan 0.000 0.470 45 Q N -0.268 119.590 119.800 0.097 0.000 2.079 45 Q HA -0.060 4.280 4.340 -0.001 0.000 0.200 45 Q C 2.271 178.383 176.000 0.187 0.000 0.974 45 Q CA 1.309 57.182 55.803 0.118 0.000 0.840 45 Q CB -0.159 28.632 28.738 0.089 0.000 0.898 45 Q HN 0.327 nan 8.270 nan 0.000 0.430 46 A N 1.247 124.190 122.820 0.206 0.000 1.877 46 A HA -0.211 4.109 4.320 -0.001 0.000 0.216 46 A C 1.782 179.745 177.584 0.631 0.000 1.186 46 A CA 1.169 53.460 52.037 0.422 0.000 0.620 46 A CB -1.263 17.806 19.000 0.115 0.000 0.822 46 A HN 0.718 nan 8.150 nan 0.000 0.443 47 W N 0.580 121.991 121.300 0.185 0.000 2.338 47 W HA -0.184 4.475 4.660 -0.001 0.000 0.304 47 W C 1.569 178.044 176.519 -0.073 0.000 1.212 47 W CA 1.797 59.038 57.345 -0.174 0.000 1.264 47 W CB -0.267 28.935 29.460 -0.429 0.000 1.142 47 W HN 0.315 nan 8.180 nan 0.000 0.512 48 L N 0.282 121.567 121.223 0.103 0.000 2.217 48 L HA -0.145 4.194 4.340 -0.001 0.000 0.211 48 L C 2.782 179.624 176.870 -0.048 0.000 1.107 48 L CA 1.105 55.938 54.840 -0.013 0.000 0.783 48 L CB -0.801 41.305 42.059 0.078 0.000 0.919 48 L HN -0.063 nan 8.230 nan 0.000 0.442 49 R N 0.316 120.851 120.500 0.060 0.000 2.066 49 R HA -0.180 4.159 4.340 -0.001 0.000 0.232 49 R C 2.310 178.552 176.300 -0.096 0.000 1.131 49 R CA 1.280 57.422 56.100 0.070 0.000 0.955 49 R CB -0.213 30.267 30.300 0.300 0.000 0.851 49 R HN 0.163 nan 8.270 nan 0.000 0.432 50 L N 0.876 121.957 121.223 -0.236 0.000 2.046 50 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 50 L C 2.178 178.785 176.870 -0.437 0.000 1.077 50 L CA 1.585 56.115 54.840 -0.517 0.000 0.747 50 L CB -0.701 40.999 42.059 -0.598 0.000 0.896 50 L HN 0.337 nan 8.230 nan 0.000 0.432 51 C N -0.814 118.186 119.300 -0.501 0.000 2.401 51 C HA -0.211 4.249 4.460 -0.001 0.000 0.276 51 C C 2.972 177.832 174.990 -0.217 0.000 1.233 51 C CA 0.824 59.597 59.018 -0.408 0.000 1.753 51 C CB -1.594 25.894 27.740 -0.420 0.000 2.029 51 C HN 0.707 nan 8.230 nan 0.000 0.478 52 A N 0.216 122.938 122.820 -0.163 0.000 1.930 52 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 52 A C 2.242 179.780 177.584 -0.077 0.000 1.175 52 A CA 1.121 53.104 52.037 -0.090 0.000 0.627 52 A CB -0.376 18.587 19.000 -0.062 0.000 0.815 52 A HN 0.560 nan 8.150 nan 0.000 0.443 53 R N -0.374 120.052 120.500 -0.122 0.000 2.081 53 R HA -0.171 4.169 4.340 -0.001 0.000 0.235 53 R C 2.265 178.595 176.300 0.051 0.000 1.131 53 R CA 1.782 57.834 56.100 -0.080 0.000 0.960 53 R CB -0.770 29.432 30.300 -0.163 0.000 0.856 53 R HN 0.821 nan 8.270 nan 0.000 0.436 54 Q N 0.321 120.117 119.800 -0.007 0.000 2.172 54 Q HA -0.006 4.333 4.340 -0.001 0.000 0.200 54 Q C 0.869 176.912 176.000 0.072 0.000 0.964 54 Q CA 0.956 56.797 55.803 0.064 0.000 0.855 54 Q CB -0.096 28.598 28.738 -0.072 0.000 0.918 54 Q HN 0.318 nan 8.270 nan 0.000 0.444 58 D N 0.990 121.483 120.400 0.154 0.000 2.104 58 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 58 D C 2.106 178.335 176.300 -0.118 0.000 0.994 58 D CA 2.579 56.584 54.000 0.008 0.000 0.830 58 D CB -0.094 40.685 40.800 -0.035 0.000 0.959 58 D HN 0.084 nan 8.370 nan 0.000 0.452 59 A N -1.533 121.116 122.820 -0.284 0.000 1.970 59 A HA -0.029 4.291 4.320 -0.001 0.000 0.216 59 A C 1.167 178.267 177.584 -0.807 0.000 1.170 59 A CA 1.027 52.680 52.037 -0.639 0.000 0.645 59 A CB -0.381 18.021 19.000 -0.997 0.000 0.816 59 A HN 0.447 nan 8.150 nan 0.000 0.447 60 Y N -2.853 117.305 120.300 -0.237 0.000 2.448 60 Y HA 0.499 5.049 4.550 -0.001 0.000 0.257 60 Y C 1.314 177.137 175.900 -0.128 0.000 1.089 60 Y CA -0.428 57.480 58.100 -0.320 0.000 1.245 60 Y CB 0.129 38.113 38.460 -0.794 0.000 1.282 60 Y HN 0.384 nan 8.280 nan 0.000 0.529 61 A N -0.301 122.589 122.820 0.116 0.000 2.872 61 A HA -0.223 4.096 4.320 -0.001 0.000 0.273 61 A C 0.031 177.771 177.584 0.259 0.000 1.442 61 A CA 0.871 53.072 52.037 0.273 0.000 0.801 61 A CB -2.068 17.038 19.000 0.176 0.000 1.031 61 A HN 0.489 nan 8.150 nan 0.000 0.582 62 C N -1.868 117.395 119.300 -0.061 0.000 3.006 62 C HA 0.798 5.258 4.460 -0.001 0.000 0.359 62 C C 0.585 175.051 174.990 -0.874 0.000 1.103 62 C CA 0.727 59.572 59.018 -0.288 0.000 1.286 62 C CB 1.111 28.954 27.740 0.173 0.000 1.694 62 C HN 2.331 nan 8.230 nan 0.000 0.511 63 G N 2.622 110.705 108.800 -1.194 0.000 2.393 63 G HA2 0.474 4.434 3.960 -0.001 0.000 0.264 63 G HA3 0.474 4.434 3.960 -0.001 0.000 0.264 63 G C -1.803 173.002 174.900 -0.158 0.000 1.221 63 G CA -0.366 44.174 45.100 -0.933 0.000 0.912 63 G HN 0.567 nan 8.290 nan 0.000 0.483 64 F N 0.372 120.230 119.950 -0.154 0.000 2.397 64 F HA 0.791 5.317 4.527 -0.001 0.000 0.331 64 F C -0.443 175.459 175.800 0.171 0.000 1.090 64 F CA -0.761 57.307 58.000 0.112 0.000 1.065 64 F CB 1.459 40.484 39.000 0.042 0.000 1.184 64 F HN 0.285 nan 8.300 nan 0.000 0.499 65 Y N 1.850 122.171 120.300 0.035 0.000 2.468 65 Y HA 0.417 4.967 4.550 -0.001 0.000 0.342 65 Y C -0.823 175.073 175.900 -0.006 0.000 1.021 65 Y CA -1.090 57.030 58.100 0.035 0.000 1.079 65 Y CB 0.869 39.359 38.460 0.051 0.000 1.226 65 Y HN 0.325 nan 8.280 nan 0.000 0.460 66 Y N 2.178 122.644 120.300 0.276 0.000 2.309 66 Y HA 0.325 4.875 4.550 -0.001 0.000 0.327 66 Y C -0.529 175.472 175.900 0.170 0.000 1.172 66 Y CA -0.791 57.442 58.100 0.221 0.000 1.280 66 Y CB 0.353 38.919 38.460 0.177 0.000 1.234 66 Y HN 0.293 nan 8.280 nan 0.000 0.512 67 L N 4.946 126.345 121.223 0.294 0.000 2.262 67 L HA 0.400 4.739 4.340 -0.001 0.000 0.288 67 L C -0.595 176.339 176.870 0.107 0.000 1.035 67 L CA -0.193 54.736 54.840 0.150 0.000 0.820 67 L CB 0.256 42.365 42.059 0.083 0.000 1.204 67 L HN 0.446 nan 8.230 nan 0.000 0.424 68 L N 2.243 123.515 121.223 0.083 0.000 2.334 68 L HA 0.458 4.797 4.340 -0.001 0.000 0.276 68 L C 0.287 177.156 176.870 -0.001 0.000 1.014 68 L CA -0.796 54.068 54.840 0.040 0.000 0.815 68 L CB 1.729 43.822 42.059 0.057 0.000 1.268 68 L HN 0.473 nan 8.230 nan 0.000 0.428 69 D N 3.149 123.532 120.400 -0.028 0.000 2.417 69 D HA 0.052 4.691 4.640 -0.001 0.000 0.250 69 D C -1.786 174.508 176.300 -0.011 0.000 1.166 69 D CA -1.189 52.791 54.000 -0.034 0.000 0.881 69 D CB 1.966 42.739 40.800 -0.045 0.000 1.164 69 D HN 0.250 nan 8.370 nan 0.000 0.467 70 P HA -0.145 nan 4.420 nan 0.000 0.214 70 P C 1.646 178.947 177.300 0.001 0.000 1.163 70 P CA 0.488 63.587 63.100 -0.000 0.000 0.883 70 P CB 0.291 31.990 31.700 -0.002 0.000 0.788 71 V N 0.304 120.217 119.914 -0.001 0.000 2.244 71 V HA -0.204 3.916 4.120 -0.001 0.000 0.244 71 V C 2.413 178.509 176.094 0.003 0.000 1.042 71 V CA 2.695 64.996 62.300 0.002 0.000 1.006 71 V CB -1.513 30.311 31.823 0.003 0.000 0.641 71 V HN 0.253 nan 8.190 nan 0.000 0.446 72 S N -0.787 114.914 115.700 0.001 0.000 2.503 72 S HA 0.259 4.728 4.470 -0.001 0.000 0.217 72 S C 1.753 176.354 174.600 0.002 0.000 0.999 72 S CA 0.784 58.986 58.200 0.004 0.000 0.914 72 S CB 0.676 63.881 63.200 0.008 0.000 0.782 72 S HN 1.145 nan 8.310 nan 0.000 0.520 73 G N 1.599 110.397 108.800 -0.002 0.000 2.184 73 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.264 73 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.264 73 G C 0.017 174.910 174.900 -0.010 0.000 0.975 73 G CA 0.583 45.681 45.100 -0.003 0.000 0.642 73 G HN 0.811 nan 8.290 nan 0.000 0.536 77 G N 1.367 110.231 108.800 0.107 0.000 2.350 77 G HA2 0.123 4.083 3.960 -0.001 0.000 0.276 77 G HA3 0.123 4.083 3.960 -0.001 0.000 0.276 77 G C -1.901 173.152 174.900 0.256 0.000 1.313 77 G CA -0.477 44.722 45.100 0.166 0.000 0.903 77 G HN 0.108 nan 8.290 nan 0.000 0.490 78 E N -1.311 119.038 120.200 0.248 0.000 2.412 78 E HA 0.787 5.137 4.350 -0.001 0.000 0.279 78 E C -0.631 175.979 176.600 0.017 0.000 0.984 78 E CA -0.642 55.911 56.400 0.256 0.000 0.788 78 E CB 2.060 32.084 29.700 0.540 0.000 1.277 78 E HN 2.192 nan 8.360 nan 0.000 0.455 79 A N 0.436 123.047 122.820 -0.350 0.000 2.586 79 A HA 0.909 5.228 4.320 -0.001 0.000 0.291 79 A C -0.021 176.983 177.584 -0.965 0.000 1.062 79 A CA -0.020 51.651 52.037 -0.611 0.000 0.666 79 A CB 1.120 19.999 19.000 -0.201 0.000 1.281 79 A HN 1.548 nan 8.150 nan 0.000 0.421 80 G N -0.968 107.271 108.800 -0.935 0.000 2.233 80 G HA2 0.481 4.441 3.960 -0.001 0.000 0.162 80 G HA3 0.481 4.441 3.960 -0.001 0.000 0.162 80 G C -1.458 172.963 174.900 -0.798 0.000 1.327 80 G CA -0.141 44.459 45.100 -0.834 0.000 1.187 80 G HN 1.320 nan 8.290 nan 0.000 0.479 81 F N 1.939 122.004 119.950 0.192 0.000 2.532 81 F HA 0.760 5.286 4.527 -0.001 0.000 0.321 81 F C 0.484 176.315 175.800 0.051 0.000 1.089 81 F CA -0.435 57.596 58.000 0.052 0.000 0.926 81 F CB 2.322 41.267 39.000 -0.091 0.000 1.168 81 F HN 0.794 nan 8.300 nan 0.000 0.459 82 Q N 0.897 120.660 119.800 -0.061 0.000 2.544 82 Q HA 0.729 5.069 4.340 -0.001 0.000 0.291 82 Q C -2.157 173.473 176.000 -0.616 0.000 1.068 82 Q CA -0.920 54.773 55.803 -0.183 0.000 0.785 82 Q CB 2.766 31.416 28.738 -0.145 0.000 1.481 82 Q HN 0.496 nan 8.270 nan 0.000 0.430 83 F N 0.648 120.520 119.950 -0.130 0.000 2.496 83 F HA 0.572 5.098 4.527 -0.001 0.000 0.341 83 F C -0.268 175.459 175.800 -0.121 0.000 1.134 83 F CA -0.659 57.221 58.000 -0.199 0.000 0.968 83 F CB 1.680 40.450 39.000 -0.385 0.000 1.205 83 F HN 0.317 nan 8.300 nan 0.000 0.436 84 R N 1.965 122.449 120.500 -0.028 0.000 2.854 84 R HA 0.602 4.941 4.340 -0.001 0.000 0.271 84 R C -0.493 175.789 176.300 -0.030 0.000 0.994 84 R CA -1.083 54.999 56.100 -0.029 0.000 0.945 84 R CB 2.277 32.541 30.300 -0.061 0.000 1.194 84 R HN 0.618 nan 8.270 nan 0.000 0.476 85 R N 1.497 121.964 120.500 -0.054 0.000 2.748 85 R HA 0.328 4.668 4.340 -0.001 0.000 0.283 85 R C 0.646 176.843 176.300 -0.172 0.000 1.507 85 R CA -0.270 55.784 56.100 -0.078 0.000 1.666 85 R CB 0.897 31.175 30.300 -0.036 0.000 1.237 85 R HN 0.365 nan 8.270 nan 0.000 0.633 86 R N 0.182 120.474 120.500 -0.346 0.000 2.276 86 R HA 0.026 4.366 4.340 -0.001 0.000 0.203 86 R C 0.904 176.810 176.300 -0.658 0.000 1.017 86 R CA 0.857 56.597 56.100 -0.601 0.000 1.010 86 R CB 0.316 29.974 30.300 -1.070 0.000 0.900 86 R HN 0.656 nan 8.270 nan 0.000 0.469 87 G N 0.549 109.070 108.800 -0.464 0.000 2.131 87 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.201 87 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.201 87 G C 0.041 174.884 174.900 -0.093 0.000 1.000 87 G CA -0.531 44.436 45.100 -0.222 0.000 0.680 87 G HN 0.236 nan 8.290 nan 0.000 0.514 88 F N 1.701 121.641 119.950 -0.015 0.000 2.701 88 F HA 0.516 5.043 4.527 -0.001 0.000 0.295 88 F C 1.636 177.459 175.800 0.038 0.000 1.165 88 F CA -0.144 57.815 58.000 -0.069 0.000 1.399 88 F CB -0.191 38.643 39.000 -0.276 0.000 0.996 88 F HN 0.985 nan 8.300 nan 0.000 0.513 89 G N 1.529 110.444 108.800 0.193 0.000 2.829 89 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.628 89 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.628 89 G C -1.640 173.392 174.900 0.220 0.000 1.412 89 G CA -0.529 44.676 45.100 0.175 0.000 0.864 89 G HN 0.090 nan 8.290 nan 0.000 0.544 90 P HA -0.013 nan 4.420 nan 0.000 0.222 90 P C 1.591 179.072 177.300 0.301 0.000 1.147 90 P CA 1.918 65.138 63.100 0.200 0.000 0.790 90 P CB -0.144 31.642 31.700 0.143 0.000 0.780 91 G N -2.556 106.409 108.800 0.275 0.000 2.985 91 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.209 91 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.209 91 G C 0.853 175.885 174.900 0.220 0.000 1.165 91 G CA -0.022 45.198 45.100 0.200 0.000 0.776 91 G HN 0.232 nan 8.290 nan 0.000 0.541 92 F N -0.065 120.032 119.950 0.246 0.000 2.455 92 F HA 0.334 4.861 4.527 -0.001 0.000 0.278 92 F C 0.003 175.975 175.800 0.286 0.000 0.887 92 F CA -0.495 57.659 58.000 0.256 0.000 1.104 92 F CB 0.609 39.771 39.000 0.270 0.000 0.949 92 F HN -0.135 nan 8.300 nan 0.000 0.750 93 D N 1.261 121.918 120.400 0.428 0.000 2.423 93 D HA 0.055 4.695 4.640 -0.001 0.000 0.238 93 D C 0.319 176.672 176.300 0.088 0.000 1.142 93 D CA 0.937 55.056 54.000 0.199 0.000 0.884 93 D CB 0.377 41.254 40.800 0.128 0.000 1.199 93 D HN 0.274 nan 8.370 nan 0.000 0.438 94 N N 0.833 119.532 118.700 -0.002 0.000 2.710 94 N HA -0.229 4.511 4.740 -0.001 0.000 0.249 94 N C -1.242 174.148 175.510 -0.199 0.000 1.059 94 N CA 0.797 53.818 53.050 -0.049 0.000 0.720 94 N CB -0.915 37.537 38.487 -0.059 0.000 0.983 94 N HN 0.414 nan 8.380 nan 0.000 0.544 95 H N -1.009 117.993 119.070 -0.113 0.000 2.529 95 H HA 0.372 4.927 4.556 -0.001 0.000 0.348 95 H C -2.320 172.748 175.328 -0.435 0.000 1.152 95 H CA -1.806 54.142 56.048 -0.167 0.000 1.202 95 H CB 1.355 31.011 29.762 -0.177 0.000 1.562 95 H HN 0.058 nan 8.280 nan 0.000 0.515 96 P HA -0.054 nan 4.420 nan 0.000 0.258 96 P C -0.193 176.896 177.300 -0.353 0.000 1.187 96 P CA 0.557 63.250 63.100 -0.679 0.000 0.767 96 P CB 0.334 31.808 31.700 -0.376 0.000 0.770 97 E N 3.013 122.979 120.200 -0.391 0.000 2.145 97 E HA 0.507 4.857 4.350 -0.001 0.000 0.270 97 E C -0.758 175.838 176.600 -0.006 0.000 0.906 97 E CA -1.073 55.205 56.400 -0.203 0.000 0.761 97 E CB 0.922 30.448 29.700 -0.290 0.000 1.116 97 E HN 0.398 nan 8.360 nan 0.000 0.408 98 A N 3.378 126.247 122.820 0.082 0.000 2.409 98 A HA 0.643 4.962 4.320 -0.001 0.000 0.262 98 A C -0.413 177.117 177.584 -0.090 0.000 1.113 98 A CA 0.252 52.317 52.037 0.047 0.000 0.790 98 A CB 0.725 19.853 19.000 0.213 0.000 1.046 98 A HN 0.681 nan 8.150 nan 0.000 0.496 99 A N 1.559 124.365 122.820 -0.023 0.000 2.594 99 A HA 0.895 5.215 4.320 -0.001 0.000 0.291 99 A C -1.267 176.337 177.584 0.034 0.000 1.105 99 A CA -0.346 51.600 52.037 -0.151 0.000 0.694 99 A CB 0.918 19.985 19.000 0.111 0.000 1.291 99 A HN 1.988 nan 8.150 nan 0.000 0.410 100 W N -1.713 119.606 121.300 0.032 0.000 3.419 100 W HA 0.766 5.425 4.660 -0.001 0.000 0.298 100 W C -0.793 175.751 176.519 0.040 0.000 1.260 100 W CA -0.458 56.862 57.345 -0.042 0.000 1.199 100 W CB 1.107 30.503 29.460 -0.107 0.000 1.349 100 W HN 1.585 nan 8.180 nan 0.000 0.557 101 A N 2.034 125.020 122.820 0.277 0.000 2.480 101 A HA 0.657 4.977 4.320 -0.001 0.000 0.289 101 A C -1.950 175.738 177.584 0.174 0.000 1.044 101 A CA -0.781 51.367 52.037 0.185 0.000 0.761 101 A CB 1.069 20.134 19.000 0.108 0.000 1.289 101 A HN 0.842 nan 8.150 nan 0.000 0.401 102 V N 2.254 122.261 119.914 0.154 0.000 2.481 102 V HA 0.616 4.735 4.120 -0.001 0.000 0.286 102 V C 1.144 177.301 176.094 0.106 0.000 1.042 102 V CA -0.058 62.317 62.300 0.126 0.000 0.928 102 V CB 1.367 33.258 31.823 0.114 0.000 0.986 102 V HN 1.454 nan 8.190 nan 0.000 0.462 103 A N 3.548 126.443 122.820 0.124 0.000 2.587 103 A HA 0.134 4.454 4.320 -0.001 0.000 0.233 103 A C 1.828 179.471 177.584 0.098 0.000 1.049 103 A CA 0.924 53.035 52.037 0.123 0.000 0.754 103 A CB 0.062 19.184 19.000 0.203 0.000 0.977 103 A HN 1.160 nan 8.150 nan 0.000 0.509 104 S N 2.211 117.931 115.700 0.033 0.000 2.372 104 S HA -0.198 4.271 4.470 -0.001 0.000 0.227 104 S C 1.913 176.487 174.600 -0.044 0.000 1.044 104 S CA 2.153 60.349 58.200 -0.008 0.000 1.050 104 S CB -0.509 62.673 63.200 -0.030 0.000 0.901 104 S HN 1.539 nan 8.310 nan 0.000 0.447 105 A N -0.008 122.744 122.820 -0.113 0.000 2.168 105 A HA 0.029 4.349 4.320 -0.001 0.000 0.215 105 A C 1.352 178.690 177.584 -0.410 0.000 1.152 105 A CA 0.953 52.818 52.037 -0.286 0.000 0.716 105 A CB -0.491 18.274 19.000 -0.393 0.000 0.794 105 A HN 0.822 nan 8.150 nan 0.000 0.465 106 H N -0.790 118.282 119.070 0.003 0.000 2.662 106 H HA 0.201 4.757 4.556 -0.000 0.000 0.268 106 H C -0.157 175.177 175.328 0.010 0.000 1.152 106 H CA -0.307 55.745 56.048 0.007 0.000 1.072 106 H CB 0.120 29.889 29.762 0.012 0.000 1.660 106 H HN 0.611 nan 8.280 nan 0.000 0.584 107 Q N 0.101 119.950 119.800 0.082 0.000 2.417 107 Q HA 0.281 4.620 4.340 -0.001 0.000 0.241 107 Q C 0.869 176.894 176.000 0.041 0.000 1.008 107 Q CA 0.599 56.439 55.803 0.061 0.000 0.901 107 Q CB 0.845 29.610 28.738 0.045 0.000 1.259 107 Q HN 0.570 nan 8.270 nan 0.000 0.489 108 G N 1.168 109.989 108.800 0.035 0.000 2.160 108 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.251 108 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.251 108 G C 0.396 175.307 174.900 0.019 0.000 1.008 108 G CA -0.016 45.097 45.100 0.022 0.000 0.724 108 G HN 0.521 nan 8.290 nan 0.000 0.514 109 R N -0.087 120.429 120.500 0.026 0.000 2.468 109 R HA 0.375 4.715 4.340 -0.001 0.000 0.280 109 R C 1.733 178.034 176.300 0.002 0.000 0.963 109 R CA 0.452 56.564 56.100 0.020 0.000 1.083 109 R CB 0.147 30.471 30.300 0.040 0.000 1.200 109 R HN 1.358 nan 8.270 nan 0.000 0.541 110 G N 1.752 110.546 108.800 -0.009 0.000 2.179 110 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.257 110 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.257 110 G C 0.889 175.759 174.900 -0.050 0.000 1.010 110 G CA 0.472 45.552 45.100 -0.035 0.000 0.736 110 G HN 0.337 nan 8.290 nan 0.000 0.513 111 L N -0.603 120.601 121.223 -0.031 0.000 2.046 111 L HA -0.023 4.317 4.340 -0.001 0.000 0.208 111 L C 3.260 180.082 176.870 -0.079 0.000 1.077 111 L CA 1.848 56.664 54.840 -0.040 0.000 0.747 111 L CB -0.685 41.366 42.059 -0.013 0.000 0.896 111 L HN 0.423 nan 8.230 nan 0.000 0.432 112 A N 0.075 122.837 122.820 -0.097 0.000 1.902 112 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 112 A C 2.538 179.925 177.584 -0.328 0.000 1.181 112 A CA 1.738 53.654 52.037 -0.202 0.000 0.623 112 A CB -0.666 18.204 19.000 -0.217 0.000 0.818 112 A HN 0.396 nan 8.150 nan 0.000 0.443 113 A N -0.242 122.421 122.820 -0.263 0.000 1.873 113 A HA -0.171 4.148 4.320 -0.001 0.000 0.215 113 A C 2.055 179.530 177.584 -0.183 0.000 1.186 113 A CA 1.819 53.706 52.037 -0.249 0.000 0.616 113 A CB -0.581 18.321 19.000 -0.164 0.000 0.823 113 A HN 0.689 nan 8.150 nan 0.000 0.442 114 E N 0.174 120.295 120.200 -0.132 0.000 2.077 114 E HA 0.018 4.368 4.350 -0.001 0.000 0.193 114 E C 1.254 177.787 176.600 -0.112 0.000 0.989 114 E CA 0.630 56.971 56.400 -0.099 0.000 0.800 114 E CB -0.275 29.382 29.700 -0.071 0.000 0.746 114 E HN 0.600 nan 8.360 nan 0.000 0.452 118 A N 1.070 123.865 122.820 -0.042 0.000 1.933 118 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 118 A C 1.831 179.428 177.584 0.022 0.000 1.175 118 A CA 1.321 53.345 52.037 -0.022 0.000 0.628 118 A CB -0.535 18.425 19.000 -0.067 0.000 0.814 118 A HN 0.303 nan 8.150 nan 0.000 0.444 119 L N -0.947 120.268 121.223 -0.014 0.000 2.072 119 L HA -0.108 4.232 4.340 -0.001 0.000 0.205 119 L C 2.533 179.604 176.870 0.335 0.000 1.079 119 L CA 0.808 55.697 54.840 0.083 0.000 0.752 119 L CB -0.466 41.533 42.059 -0.101 0.000 0.906 119 L HN 0.352 nan 8.230 nan 0.000 0.436 120 L N -0.408 120.967 121.223 0.253 0.000 2.056 120 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 120 L C 2.865 179.864 176.870 0.215 0.000 1.078 120 L CA 1.095 56.107 54.840 0.288 0.000 0.749 120 L CB -0.634 41.532 42.059 0.178 0.000 0.901 120 L HN 0.224 nan 8.230 nan 0.000 0.433 121 A N -0.756 122.155 122.820 0.152 0.000 1.902 121 A HA -0.292 4.028 4.320 -0.001 0.000 0.217 121 A C 2.086 179.758 177.584 0.147 0.000 1.181 121 A CA 1.864 53.969 52.037 0.114 0.000 0.623 121 A CB -0.776 18.272 19.000 0.081 0.000 0.818 121 A HN 0.475 nan 8.150 nan 0.000 0.443 122 H N -1.230 117.903 119.070 0.105 0.000 2.290 122 H HA -0.213 4.342 4.556 -0.001 0.000 0.298 122 H C 1.964 177.375 175.328 0.137 0.000 1.087 122 H CA 2.359 58.479 56.048 0.119 0.000 1.291 122 H CB -0.467 29.376 29.762 0.135 0.000 1.369 122 H HN 0.706 nan 8.280 nan 0.000 0.492 123 H N -0.266 118.847 119.070 0.072 0.000 2.422 123 H HA -0.119 4.437 4.556 -0.001 0.000 0.298 123 H C 1.628 176.898 175.328 -0.098 0.000 1.098 123 H CA 1.831 57.839 56.048 -0.067 0.000 1.315 123 H CB -0.039 29.655 29.762 -0.114 0.000 1.382 123 H HN 0.428 nan 8.280 nan 0.000 0.523 124 D N -0.237 120.202 120.400 0.065 0.000 2.117 124 D HA -0.119 4.521 4.640 -0.001 0.000 0.197 124 D C 2.266 178.525 176.300 -0.069 0.000 0.987 124 D CA 1.112 55.118 54.000 0.011 0.000 0.829 124 D CB -0.066 40.753 40.800 0.032 0.000 0.961 124 D HN 0.474 nan 8.370 nan 0.000 0.460 125 R N 0.603 121.043 120.500 -0.099 0.000 2.064 125 R HA 0.051 4.391 4.340 -0.001 0.000 0.228 125 R C 1.650 177.843 176.300 -0.179 0.000 1.144 125 R CA 0.508 56.534 56.100 -0.123 0.000 0.932 125 R CB -0.560 29.675 30.300 -0.109 0.000 0.833 125 R HN -0.067 nan 8.270 nan 0.000 0.429 131 R N 2.307 122.805 120.500 -0.004 0.000 2.537 131 R HA 0.460 4.799 4.340 -0.001 0.000 0.280 131 R C -1.313 174.953 176.300 -0.057 0.000 1.058 131 R CA 0.040 56.102 56.100 -0.063 0.000 1.057 131 R CB 0.735 30.969 30.300 -0.110 0.000 0.973 131 R HN 0.392 nan 8.270 nan 0.000 0.438 132 V N 5.852 125.713 119.914 -0.089 0.000 2.715 132 V HA 0.435 4.554 4.120 -0.001 0.000 0.310 132 V C -0.110 176.063 176.094 0.132 0.000 1.054 132 V CA -0.649 61.639 62.300 -0.020 0.000 0.928 132 V CB 1.801 33.627 31.823 0.004 0.000 1.007 132 V HN 0.734 nan 8.190 nan 0.000 0.437 133 V N 1.005 121.001 119.914 0.138 0.000 3.103 133 V HA 1.111 5.231 4.120 -0.001 0.000 0.318 133 V C -0.219 175.955 176.094 0.134 0.000 1.114 133 V CA -0.630 61.760 62.300 0.149 0.000 1.020 133 V CB 1.732 33.343 31.823 -0.353 0.000 1.085 133 V HN 1.401 nan 8.190 nan 0.000 0.446 134 A N 1.546 124.464 122.820 0.164 0.000 2.610 134 A HA 0.831 5.150 4.320 -0.001 0.000 0.291 134 A C -1.795 175.954 177.584 0.276 0.000 1.086 134 A CA -0.542 51.510 52.037 0.025 0.000 0.677 134 A CB 1.786 20.553 19.000 -0.389 0.000 1.278 134 A HN 1.774 nan 8.150 nan 0.000 0.414 135 L N 1.446 122.765 121.223 0.160 0.000 2.342 135 L HA 0.825 5.164 4.340 -0.001 0.000 0.276 135 L C -1.341 175.554 176.870 0.043 0.000 0.997 135 L CA -0.201 54.725 54.840 0.143 0.000 0.838 135 L CB 0.515 42.671 42.059 0.161 0.000 1.224 135 L HN 0.564 nan 8.230 nan 0.000 0.416 136 I N 4.114 124.706 120.570 0.036 0.000 2.647 136 I HA 0.632 4.801 4.170 -0.001 0.000 0.295 136 I C 0.026 176.064 176.117 -0.132 0.000 1.078 136 I CA -0.973 60.310 61.300 -0.027 0.000 1.048 136 I CB 2.191 40.144 38.000 -0.079 0.000 1.239 136 I HN 0.728 nan 8.210 nan 0.000 0.421 137 A N 5.040 127.666 122.820 -0.322 0.000 2.440 137 A HA 0.243 4.562 4.320 -0.001 0.000 0.251 137 A C 1.338 178.725 177.584 -0.328 0.000 1.089 137 A CA -0.079 51.535 52.037 -0.704 0.000 0.779 137 A CB 0.239 18.920 19.000 -0.531 0.000 1.022 137 A HN 0.952 nan 8.150 nan 0.000 0.492 138 R N 1.442 121.764 120.500 -0.297 0.000 2.139 138 R HA -0.157 4.182 4.340 -0.001 0.000 0.243 138 R C 1.818 178.055 176.300 -0.104 0.000 1.145 138 R CA 2.024 58.034 56.100 -0.151 0.000 0.976 138 R CB -0.089 30.140 30.300 -0.117 0.000 0.866 138 R HN 0.892 nan 8.270 nan 0.000 0.449 139 S N -0.574 115.057 115.700 -0.114 0.000 2.558 139 S HA 0.002 4.472 4.470 -0.001 0.000 0.217 139 S C 0.768 175.336 174.600 -0.053 0.000 0.975 139 S CA -0.199 57.960 58.200 -0.069 0.000 0.912 139 S CB 0.058 63.221 63.200 -0.062 0.000 0.776 139 S HN 0.149 nan 8.310 nan 0.000 0.526 140 N N 2.300 120.960 118.700 -0.067 0.000 3.050 140 N HA 0.240 4.980 4.740 -0.001 0.000 0.289 140 N C 0.828 176.334 175.510 -0.007 0.000 1.209 140 N CA -0.205 52.824 53.050 -0.035 0.000 1.154 140 N CB -0.572 37.887 38.487 -0.048 0.000 1.444 140 N HN 0.412 nan 8.380 nan 0.000 0.529 141 L N 1.426 122.648 121.223 -0.001 0.000 2.013 141 L HA -0.150 4.190 4.340 -0.001 0.000 0.212 141 L C -0.557 176.333 176.870 0.032 0.000 1.073 141 L CA 1.560 56.407 54.840 0.012 0.000 0.753 141 L CB -1.581 40.481 42.059 0.006 0.000 0.890 141 L HN 0.329 nan 8.230 nan 0.000 0.432 142 P HA -0.045 nan 4.420 nan 0.000 0.216 142 P C 1.808 179.166 177.300 0.097 0.000 1.153 142 P CA 1.075 64.208 63.100 0.055 0.000 0.844 142 P CB 0.104 31.833 31.700 0.049 0.000 0.787 143 S N -0.312 115.465 115.700 0.129 0.000 2.370 143 S HA -0.113 4.357 4.470 -0.001 0.000 0.226 143 S C 1.845 176.571 174.600 0.210 0.000 1.033 143 S CA 1.089 59.430 58.200 0.235 0.000 1.011 143 S CB -1.200 62.107 63.200 0.177 0.000 0.852 143 S HN 0.103 nan 8.310 nan 0.000 0.457 144 L N 0.788 122.077 121.223 0.111 0.000 2.046 144 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 144 L C 2.812 179.744 176.870 0.104 0.000 1.077 144 L CA 1.256 56.153 54.840 0.094 0.000 0.747 144 L CB -0.403 41.684 42.059 0.048 0.000 0.896 144 L HN 0.241 nan 8.230 nan 0.000 0.432 145 R N -0.433 120.116 120.500 0.081 0.000 2.075 145 R HA -0.173 4.166 4.340 -0.001 0.000 0.232 145 R C 2.212 178.549 176.300 0.061 0.000 1.126 145 R CA 1.284 57.421 56.100 0.061 0.000 0.963 145 R CB -0.455 29.869 30.300 0.040 0.000 0.858 145 R HN 0.194 nan 8.270 nan 0.000 0.435 146 L N 0.816 122.075 121.223 0.059 0.000 2.027 146 L HA -0.070 4.270 4.340 -0.001 0.000 0.206 146 L C 2.253 179.127 176.870 0.008 0.000 1.074 146 L CA 1.976 56.809 54.840 -0.012 0.000 0.745 146 L CB -0.760 41.248 42.059 -0.085 0.000 0.898 146 L HN 0.107 nan 8.230 nan 0.000 0.433 147 A N -0.570 122.334 122.820 0.141 0.000 1.892 147 A HA -0.284 4.036 4.320 -0.001 0.000 0.218 147 A C 2.175 179.943 177.584 0.306 0.000 1.188 147 A CA 2.157 54.346 52.037 0.254 0.000 0.631 147 A CB -0.766 18.386 19.000 0.252 0.000 0.822 147 A HN 0.649 nan 8.150 nan 0.000 0.447 148 E N -1.007 119.313 120.200 0.200 0.000 2.077 148 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 148 E C 2.320 178.986 176.600 0.111 0.000 0.989 148 E CA 1.084 57.581 56.400 0.163 0.000 0.800 148 E CB -0.149 29.617 29.700 0.111 0.000 0.746 148 E HN 0.529 nan 8.360 nan 0.000 0.452 149 R N 0.552 121.096 120.500 0.073 0.000 2.105 149 R HA -0.101 4.238 4.340 -0.001 0.000 0.239 149 R C 2.143 178.465 176.300 0.036 0.000 1.135 149 R CA 0.979 57.099 56.100 0.034 0.000 0.967 149 R CB -0.151 30.150 30.300 0.001 0.000 0.861 149 R HN 0.161 nan 8.270 nan 0.000 0.442 150 L N -1.102 120.166 121.223 0.076 0.000 2.551 150 L HA 0.080 4.420 4.340 -0.001 0.000 0.228 150 L C 1.267 178.180 176.870 0.071 0.000 1.153 150 L CA 0.743 55.643 54.840 0.100 0.000 0.851 150 L CB 0.032 42.198 42.059 0.178 0.000 0.959 150 L HN 0.589 nan 8.230 nan 0.000 0.451 151 G N -1.021 107.814 108.800 0.059 0.000 2.184 151 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.206 151 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.206 151 G C 0.109 174.930 174.900 -0.131 0.000 0.995 151 G CA -0.658 44.404 45.100 -0.064 0.000 0.651 151 G HN 0.134 nan 8.290 nan 0.000 0.511 152 F N 1.711 121.703 119.950 0.070 0.000 2.429 152 F HA 0.651 5.178 4.527 -0.001 0.000 0.348 152 F C 1.215 177.070 175.800 0.091 0.000 1.109 152 F CA 0.176 58.236 58.000 0.098 0.000 1.232 152 F CB 0.872 39.961 39.000 0.149 0.000 1.157 152 F HN 0.370 nan 8.300 nan 0.000 0.564 153 R N 1.159 121.815 120.500 0.261 0.000 2.744 153 R HA 0.749 5.089 4.340 -0.001 0.000 0.279 153 R C -0.409 176.043 176.300 0.254 0.000 0.977 153 R CA -1.161 55.062 56.100 0.204 0.000 0.906 153 R CB 1.255 31.628 30.300 0.121 0.000 1.197 153 R HN 0.735 nan 8.270 nan 0.000 0.463 154 G N 1.068 109.980 108.800 0.186 0.000 2.491 154 G HA2 0.206 4.166 3.960 -0.001 0.000 0.242 154 G HA3 0.206 4.166 3.960 -0.001 0.000 0.242 154 G C -0.323 174.705 174.900 0.213 0.000 1.266 154 G CA -0.229 44.962 45.100 0.152 0.000 0.844 154 G HN 0.906 nan 8.290 nan 0.000 0.571 155 Y N -1.088 119.232 120.300 0.033 0.000 2.617 155 Y HA 0.557 5.107 4.550 -0.001 0.000 0.280 155 Y C 0.336 176.231 175.900 -0.007 0.000 1.005 155 Y CA -0.034 58.077 58.100 0.019 0.000 1.194 155 Y CB 0.336 38.818 38.460 0.036 0.000 1.405 155 Y HN 0.735 nan 8.280 nan 0.000 0.580 156 S N 0.231 115.654 115.700 -0.462 0.000 2.615 156 S HA 0.590 5.059 4.470 -0.001 0.000 0.269 156 S C -2.289 172.088 174.600 -0.372 0.000 1.161 156 S CA -0.425 57.529 58.200 -0.411 0.000 0.817 156 S CB 1.513 64.364 63.200 -0.582 0.000 1.131 156 S HN 0.377 nan 8.310 nan 0.000 0.467 157 D N 0.367 120.592 120.400 -0.291 0.000 2.490 157 D HA 0.720 5.360 4.640 -0.001 0.000 0.232 157 D C -0.746 175.374 176.300 -0.300 0.000 1.053 157 D CA -0.772 53.067 54.000 -0.269 0.000 0.914 157 D CB 1.816 42.521 40.800 -0.159 0.000 1.431 157 D HN 0.744 nan 8.370 nan 0.000 0.483 158 V N -2.985 116.747 119.914 -0.303 0.000 3.077 158 V HA 0.886 5.006 4.120 -0.001 0.000 0.299 158 V C -1.159 174.856 176.094 -0.132 0.000 1.276 158 V CA -1.282 60.831 62.300 -0.312 0.000 0.993 158 V CB 1.377 32.759 31.823 -0.735 0.000 1.076 158 V HN 0.947 nan 8.190 nan 0.000 0.434 159 A N 3.923 126.724 122.820 -0.032 0.000 2.328 159 A HA 0.920 5.240 4.320 -0.001 0.000 0.284 159 A C -1.032 176.651 177.584 0.166 0.000 1.160 159 A CA -0.307 51.774 52.037 0.072 0.000 0.818 159 A CB 0.574 19.605 19.000 0.053 0.000 1.087 159 A HN 1.738 nan 8.150 nan 0.000 0.504 160 F N 1.469 121.390 119.950 -0.049 0.000 2.628 160 F HA 0.454 4.981 4.527 -0.001 0.000 0.309 160 F C -0.049 175.692 175.800 -0.098 0.000 1.108 160 F CA -0.544 57.379 58.000 -0.129 0.000 0.971 160 F CB 1.712 40.500 39.000 -0.353 0.000 1.279 160 F HN 0.780 nan 8.300 nan 0.000 0.441 161 D N 3.951 123.923 120.400 -0.713 0.000 2.708 161 D HA -0.132 4.507 4.640 -0.001 0.000 0.236 161 D C 1.066 177.272 176.300 -0.157 0.000 1.146 161 D CA 2.286 55.977 54.000 -0.514 0.000 0.662 161 D CB -1.028 39.431 40.800 -0.568 0.000 1.059 161 D HN 1.549 nan 8.370 nan 0.000 0.428 162 G N -2.125 106.620 108.800 -0.091 0.000 2.168 162 G HA2 0.031 3.991 3.960 -0.001 0.000 0.263 162 G HA3 0.031 3.991 3.960 -0.001 0.000 0.263 162 G C 0.391 175.306 174.900 0.025 0.000 0.977 162 G CA 0.853 45.939 45.100 -0.024 0.000 0.659 162 G HN 1.442 nan 8.290 nan 0.000 0.533 163 A N -1.023 121.852 122.820 0.091 0.000 2.515 163 A HA 1.024 5.343 4.320 -0.001 0.000 0.296 163 A C 0.211 177.905 177.584 0.183 0.000 1.094 163 A CA 0.394 52.497 52.037 0.111 0.000 0.718 163 A CB 1.105 20.161 19.000 0.093 0.000 1.307 163 A HN 2.030 nan 8.150 nan 0.000 0.408 164 A N 0.939 123.798 122.820 0.065 0.000 2.492 164 A HA 0.554 4.873 4.320 -0.001 0.000 0.254 164 A C -0.231 177.347 177.584 -0.011 0.000 1.091 164 A CA 0.416 52.475 52.037 0.037 0.000 0.768 164 A CB -0.482 18.502 19.000 -0.027 0.000 1.028 164 A HN 0.860 nan 8.150 nan 0.000 0.498 165 H N 0.453 119.470 119.070 -0.088 0.000 2.731 165 H HA 0.680 5.236 4.556 -0.001 0.000 0.368 165 H C -1.039 174.163 175.328 -0.210 0.000 1.168 165 H CA -0.566 55.408 56.048 -0.123 0.000 1.181 165 H CB 1.407 31.096 29.762 -0.121 0.000 1.743 165 H HN 0.525 nan 8.280 nan 0.000 0.547 166 L N 1.826 122.988 121.223 -0.102 0.000 2.322 166 L HA 0.337 4.676 4.340 -0.001 0.000 0.281 166 L C -0.788 175.945 176.870 -0.228 0.000 1.014 166 L CA -0.224 54.516 54.840 -0.167 0.000 0.815 166 L CB 1.201 43.205 42.059 -0.090 0.000 1.247 166 L HN 0.363 nan 8.230 nan 0.000 0.421 167 L N 4.902 125.878 121.223 -0.412 0.000 2.290 167 L HA 0.434 4.774 4.340 -0.001 0.000 0.284 167 L C -0.648 176.149 176.870 -0.122 0.000 1.078 167 L CA -0.328 54.252 54.840 -0.434 0.000 0.815 167 L CB 0.650 42.140 42.059 -0.948 0.000 1.162 167 L HN 0.419 nan 8.230 nan 0.000 0.435 168 L N 3.582 124.983 121.223 0.297 0.000 2.323 168 L HA 0.593 4.933 4.340 -0.001 0.000 0.265 168 L C -0.288 177.001 176.870 0.698 0.000 1.012 168 L CA -0.386 54.737 54.840 0.472 0.000 0.820 168 L CB 2.091 44.360 42.059 0.349 0.000 1.334 168 L HN 0.625 nan 8.230 nan 0.000 0.427 169 E N 0.685 121.236 120.200 0.585 0.000 2.356 169 E HA 0.595 4.944 4.350 -0.001 0.000 0.275 169 E C -1.312 175.299 176.600 0.018 0.000 0.904 169 E CA -1.124 55.452 56.400 0.293 0.000 0.757 169 E CB 2.543 32.216 29.700 -0.046 0.000 1.232 169 E HN 0.461 nan 8.360 nan 0.000 0.442 170 R N 2.134 122.455 120.500 -0.299 0.000 2.439 170 R HA 0.608 4.948 4.340 -0.001 0.000 0.310 170 R C -0.404 175.725 176.300 -0.286 0.000 0.955 170 R CA -0.300 55.490 56.100 -0.516 0.000 0.853 170 R CB 1.535 31.108 30.300 -1.212 0.000 1.171 170 R HN 0.744 nan 8.270 nan 0.000 0.449 171 A N 0.000 122.702 122.820 -0.197 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 171 A CA 0.000 51.957 52.037 -0.133 0.000 0.836 171 A CB 0.000 18.941 19.000 -0.099 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486