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 1ozt_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLXXX XXXXXXXERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGXXX XXXXXXXXXX GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.619 177.584 0.058 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 T N 1.694 116.283 114.554 0.058 0.000 2.899 2 T HA 0.519 4.870 4.350 0.000 0.000 0.295 2 T C 0.146 174.898 174.700 0.088 0.000 1.033 2 T CA 0.080 62.215 62.100 0.057 0.000 1.084 2 T CB 0.889 69.780 68.868 0.038 0.000 0.979 2 T HN 0.580 nan 8.240 nan 0.000 0.532 3 K N 0.157 120.608 120.400 0.084 0.000 2.482 3 K HA 0.802 5.122 4.320 0.000 0.000 0.257 3 K C -1.046 175.603 176.600 0.082 0.000 0.969 3 K CA -1.031 55.328 56.287 0.120 0.000 0.842 3 K CB 2.543 35.120 32.500 0.129 0.000 1.359 3 K HN 0.686 nan 8.250 nan 0.000 0.441 4 A N 0.621 123.510 122.820 0.114 0.000 2.609 4 A HA 0.808 5.129 4.320 0.000 0.000 0.291 4 A C -1.783 175.897 177.584 0.160 0.000 1.096 4 A CA -0.697 51.377 52.037 0.061 0.000 0.684 4 A CB 1.974 20.911 19.000 -0.106 0.000 1.282 4 A HN 0.403 nan 8.150 nan 0.000 0.412 5 V N -0.884 119.096 119.914 0.110 0.000 3.188 5 V HA 0.774 4.894 4.120 0.000 0.000 0.305 5 V C -1.516 174.644 176.094 0.110 0.000 1.232 5 V CA -0.130 62.237 62.300 0.111 0.000 1.043 5 V CB 1.932 33.763 31.823 0.014 0.000 1.068 5 V HN 1.973 nan 8.190 nan 0.000 0.439 6 C N 4.057 123.417 119.300 0.100 0.000 2.752 6 C HA 0.746 5.207 4.460 0.000 0.000 0.360 6 C C -1.100 173.910 174.990 0.033 0.000 1.081 6 C CA -0.312 58.754 59.018 0.081 0.000 1.272 6 C CB 0.726 28.567 27.740 0.169 0.000 1.754 6 C HN 0.869 nan 8.230 nan 0.000 0.483 7 V N 7.083 127.006 119.914 0.014 0.000 2.370 7 V HA 0.446 4.566 4.120 0.000 0.000 0.279 7 V C -0.291 175.805 176.094 0.003 0.000 1.029 7 V CA -0.482 61.819 62.300 0.001 0.000 0.870 7 V CB 1.334 33.154 31.823 -0.005 0.000 0.984 7 V HN 0.674 nan 8.190 nan 0.000 0.451 8 L N 5.874 127.100 121.223 0.004 0.000 2.289 8 L HA 0.629 4.969 4.340 0.000 0.000 0.285 8 L C 0.074 176.936 176.870 -0.014 0.000 1.049 8 L CA 0.070 54.911 54.840 0.001 0.000 0.804 8 L CB 1.024 43.093 42.059 0.018 0.000 1.195 8 L HN 0.675 nan 8.230 nan 0.000 0.428 9 K N 1.079 121.465 120.400 -0.022 0.000 2.533 9 K HA 0.831 5.151 4.320 0.000 0.000 0.272 9 K C -0.419 176.160 176.600 -0.035 0.000 0.985 9 K CA -0.798 55.473 56.287 -0.026 0.000 0.876 9 K CB 3.000 35.487 32.500 -0.021 0.000 1.452 9 K HN 0.762 nan 8.250 nan 0.000 0.439 10 G N -0.276 108.503 108.800 -0.034 0.000 2.706 10 G HA2 0.149 4.109 3.960 0.000 0.000 0.307 10 G HA3 0.149 4.109 3.960 0.000 0.000 0.307 10 G C -0.768 174.114 174.900 -0.030 0.000 1.307 10 G CA -0.452 44.625 45.100 -0.038 0.000 0.790 10 G HN 0.509 nan 8.290 nan 0.000 0.503 11 D N -0.239 120.144 120.400 -0.028 0.000 2.323 11 D HA 0.121 4.761 4.640 0.000 0.000 0.209 11 D C 1.574 177.863 176.300 -0.019 0.000 0.973 11 D CA 1.048 55.035 54.000 -0.021 0.000 0.874 11 D CB 0.469 41.259 40.800 -0.017 0.000 0.930 11 D HN 0.428 nan 8.370 nan 0.000 0.521 12 G N 1.200 109.986 108.800 -0.023 0.000 2.695 12 G HA2 0.264 4.225 3.960 0.000 0.000 0.213 12 G HA3 0.264 4.225 3.960 0.000 0.000 0.213 12 G C -1.591 173.296 174.900 -0.023 0.000 1.406 12 G CA -0.454 44.634 45.100 -0.020 0.000 1.049 12 G HN -0.067 nan 8.290 nan 0.000 0.573 13 P HA 0.150 nan 4.420 nan 0.000 0.251 13 P C 0.160 177.440 177.300 -0.033 0.000 1.223 13 P CA -0.067 63.019 63.100 -0.024 0.000 0.796 13 P CB 0.363 32.052 31.700 -0.019 0.000 1.068 14 V N 2.931 122.819 119.914 -0.044 0.000 2.529 14 V HA 0.080 4.200 4.120 0.000 0.000 0.292 14 V C 0.513 176.580 176.094 -0.044 0.000 1.028 14 V CA 0.605 62.871 62.300 -0.057 0.000 1.074 14 V CB -0.260 31.514 31.823 -0.082 0.000 0.958 14 V HN 0.348 nan 8.190 nan 0.000 0.481 15 Q N 3.950 123.726 119.800 -0.039 0.000 2.527 15 Q HA 0.815 5.155 4.340 0.000 0.000 0.280 15 Q C -0.565 175.419 176.000 -0.026 0.000 0.977 15 Q CA -0.753 55.033 55.803 -0.028 0.000 0.837 15 Q CB 2.483 31.207 28.738 -0.023 0.000 1.454 15 Q HN 0.800 nan 8.270 nan 0.000 0.387 16 G N 0.639 109.428 108.800 -0.019 0.000 2.428 16 G HA2 0.584 4.544 3.960 0.000 0.000 0.304 16 G HA3 0.584 4.544 3.960 0.000 0.000 0.304 16 G C -1.817 173.070 174.900 -0.021 0.000 1.303 16 G CA -0.818 44.269 45.100 -0.022 0.000 0.825 16 G HN 0.569 nan 8.290 nan 0.000 0.484 17 I N 0.706 121.253 120.570 -0.039 0.000 2.534 17 I HA 0.432 4.603 4.170 0.000 0.000 0.288 17 I C -0.992 175.053 176.117 -0.121 0.000 1.077 17 I CA -0.797 60.467 61.300 -0.059 0.000 1.051 17 I CB 2.054 40.018 38.000 -0.060 0.000 1.234 17 I HN 0.176 nan 8.210 nan 0.000 0.425 18 I N 5.279 125.765 120.570 -0.140 0.000 2.569 18 I HA 0.455 4.625 4.170 0.000 0.000 0.296 18 I C -0.418 175.431 176.117 -0.447 0.000 1.028 18 I CA -0.658 60.465 61.300 -0.294 0.000 1.082 18 I CB 1.922 39.819 38.000 -0.171 0.000 1.264 18 I HN 0.554 nan 8.210 nan 0.000 0.429 19 N N 4.608 122.784 118.700 -0.873 0.000 2.292 19 N HA 0.634 5.374 4.740 0.000 0.000 0.303 19 N C -1.448 173.464 175.510 -0.998 0.000 1.140 19 N CA -0.340 52.139 53.050 -0.951 0.000 0.788 19 N CB 2.659 40.142 38.487 -1.673 0.000 1.361 19 N HN 0.218 nan 8.380 nan 0.000 0.489 20 F N 0.172 119.906 119.950 -0.361 0.000 2.565 20 F HA 0.403 4.930 4.527 0.000 0.000 0.313 20 F C 0.262 176.121 175.800 0.099 0.000 1.091 20 F CA -0.723 57.238 58.000 -0.065 0.000 0.915 20 F CB 2.179 41.165 39.000 -0.022 0.000 1.208 20 F HN 0.330 nan 8.300 nan 0.000 0.453 21 E N 2.207 122.667 120.200 0.432 0.000 2.291 21 E HA 0.260 4.610 4.350 0.000 0.000 0.276 21 E C -1.813 174.938 176.600 0.253 0.000 0.896 21 E CA -0.621 55.993 56.400 0.355 0.000 0.774 21 E CB 1.871 31.845 29.700 0.456 0.000 1.227 21 E HN 0.747 nan 8.360 nan 0.000 0.413 22 Q N 5.056 124.963 119.800 0.178 0.000 2.490 22 Q HA 0.266 4.606 4.340 0.000 0.000 0.255 22 Q C -0.179 175.878 176.000 0.095 0.000 0.997 22 Q CA -0.365 55.516 55.803 0.131 0.000 0.709 22 Q CB 0.936 29.743 28.738 0.116 0.000 1.255 22 Q HN 0.535 nan 8.270 nan 0.000 0.486 23 K N 1.587 122.037 120.400 0.083 0.000 2.362 23 K HA -0.031 4.289 4.320 0.000 0.000 0.200 23 K C -0.306 176.322 176.600 0.046 0.000 1.046 23 K CA 0.966 57.289 56.287 0.060 0.000 0.952 23 K CB 0.340 32.868 32.500 0.047 0.000 0.753 23 K HN 0.544 nan 8.250 nan 0.000 0.466 24 E N -0.515 119.713 120.200 0.046 0.000 2.292 24 E HA 0.066 4.416 4.350 0.000 0.000 0.272 24 E C -0.108 176.513 176.600 0.034 0.000 0.881 24 E CA -0.271 56.150 56.400 0.035 0.000 0.754 24 E CB 1.984 31.701 29.700 0.028 0.000 1.201 24 E HN -0.143 nan 8.360 nan 0.000 0.425 25 S N 2.764 118.480 115.700 0.026 0.000 2.393 25 S HA -0.237 4.233 4.470 0.000 0.000 0.234 25 S C 1.192 175.803 174.600 0.018 0.000 1.064 25 S CA 2.539 60.751 58.200 0.020 0.000 1.088 25 S CB -0.171 63.036 63.200 0.012 0.000 0.939 25 S HN 0.684 nan 8.310 nan 0.000 0.448 26 N N 0.501 119.210 118.700 0.015 0.000 2.238 26 N HA 0.260 5.000 4.740 0.000 0.000 0.222 26 N C 0.403 175.926 175.510 0.023 0.000 1.133 26 N CA 0.341 53.398 53.050 0.011 0.000 0.854 26 N CB -0.262 38.225 38.487 0.001 0.000 1.041 26 N HN 0.389 nan 8.380 nan 0.000 0.510 27 G N 0.711 109.532 108.800 0.034 0.000 2.537 27 G HA2 0.558 4.518 3.960 0.000 0.000 0.297 27 G HA3 0.558 4.518 3.960 0.000 0.000 0.297 27 G C -2.806 172.130 174.900 0.059 0.000 1.310 27 G CA -1.255 43.870 45.100 0.042 0.000 1.027 27 G HN 0.082 nan 8.290 nan 0.000 0.505 28 P HA 0.384 nan 4.420 nan 0.000 0.276 28 P C -0.718 176.648 177.300 0.110 0.000 1.244 28 P CA -0.503 62.648 63.100 0.084 0.000 0.801 28 P CB 1.384 33.128 31.700 0.073 0.000 1.006 29 V N 2.207 122.206 119.914 0.142 0.000 2.417 29 V HA 0.287 4.407 4.120 0.000 0.000 0.291 29 V C 0.286 176.508 176.094 0.212 0.000 1.024 29 V CA -0.565 61.852 62.300 0.194 0.000 0.861 29 V CB 1.195 33.160 31.823 0.236 0.000 0.985 29 V HN 0.408 nan 8.190 nan 0.000 0.436 30 K N 3.237 123.786 120.400 0.249 0.000 2.201 30 K HA 0.656 4.976 4.320 0.000 0.000 0.278 30 K C -0.787 176.026 176.600 0.355 0.000 1.027 30 K CA -0.433 56.019 56.287 0.274 0.000 0.909 30 K CB 2.066 34.716 32.500 0.251 0.000 1.062 30 K HN 0.539 nan 8.250 nan 0.000 0.465 31 V N 3.922 123.987 119.914 0.252 0.000 2.531 31 V HA 0.758 4.878 4.120 0.000 0.000 0.301 31 V C -1.856 174.323 176.094 0.142 0.000 1.034 31 V CA -0.409 61.880 62.300 -0.020 0.000 0.865 31 V CB 0.510 32.180 31.823 -0.254 0.000 0.995 31 V HN 0.936 nan 8.190 nan 0.000 0.424 32 W N 4.610 125.809 121.300 -0.168 0.000 3.075 32 W HA 1.014 5.674 4.660 0.000 0.000 0.334 32 W C -0.325 176.132 176.519 -0.103 0.000 1.243 32 W CA -0.288 56.993 57.345 -0.106 0.000 1.170 32 W CB 0.896 30.317 29.460 -0.065 0.000 1.452 32 W HN 1.395 nan 8.180 nan 0.000 0.572 33 G N 0.713 109.486 108.800 -0.046 0.000 2.356 33 G HA2 0.527 4.488 3.960 0.000 0.000 0.266 33 G HA3 0.527 4.488 3.960 0.000 0.000 0.266 33 G C -1.067 173.812 174.900 -0.035 0.000 1.312 33 G CA -0.184 44.848 45.100 -0.113 0.000 0.922 33 G HN 1.779 nan 8.290 nan 0.000 0.480 34 S N -1.376 114.293 115.700 -0.052 0.000 2.579 34 S HA 0.841 5.311 4.470 0.000 0.000 0.272 34 S C -1.135 173.431 174.600 -0.056 0.000 1.141 34 S CA -0.792 57.379 58.200 -0.049 0.000 0.843 34 S CB 2.004 65.193 63.200 -0.018 0.000 1.122 34 S HN 1.110 nan 8.310 nan 0.000 0.468 35 I N 1.514 122.045 120.570 -0.064 0.000 2.582 35 I HA 0.524 4.694 4.170 0.000 0.000 0.292 35 I C -0.465 175.620 176.117 -0.053 0.000 1.066 35 I CA -0.746 60.519 61.300 -0.058 0.000 1.053 35 I CB 2.382 40.335 38.000 -0.078 0.000 1.241 35 I HN 0.902 nan 8.210 nan 0.000 0.421 36 K N 2.895 123.268 120.400 -0.045 0.000 2.352 36 K HA 0.837 5.157 4.320 0.000 0.000 0.240 36 K C 0.466 177.038 176.600 -0.045 0.000 1.017 36 K CA -0.482 55.782 56.287 -0.038 0.000 0.851 36 K CB 2.011 34.496 32.500 -0.025 0.000 1.261 36 K HN 0.751 nan 8.250 nan 0.000 0.451 37 G N 0.034 108.812 108.800 -0.037 0.000 2.136 37 G HA2 -0.175 3.785 3.960 0.000 0.000 0.242 37 G HA3 -0.175 3.785 3.960 0.000 0.000 0.242 37 G C -0.651 174.216 174.900 -0.055 0.000 0.989 37 G CA -0.012 45.066 45.100 -0.037 0.000 0.682 37 G HN 0.276 nan 8.290 nan 0.000 0.522 38 L N 1.648 122.830 121.223 -0.068 0.000 2.360 38 L HA 0.709 5.049 4.340 0.000 0.000 0.271 38 L C 1.458 178.341 176.870 0.022 0.000 1.057 38 L CA -0.152 54.621 54.840 -0.111 0.000 0.803 38 L CB 1.229 43.179 42.059 -0.181 0.000 1.207 38 L HN 0.421 nan 8.230 nan 0.000 0.445 39 T N -0.662 113.966 114.554 0.124 0.000 2.913 39 T HA 0.229 4.579 4.350 0.000 0.000 0.297 39 T C 0.191 175.021 174.700 0.217 0.000 1.029 39 T CA -0.770 61.427 62.100 0.162 0.000 1.104 39 T CB 0.488 69.458 68.868 0.169 0.000 0.964 39 T HN 0.602 nan 8.240 nan 0.000 0.532 40 E N 1.039 121.302 120.200 0.104 0.000 2.465 40 E HA 0.396 4.746 4.350 0.000 0.000 0.260 40 E C 0.692 177.315 176.600 0.037 0.000 0.980 40 E CA 0.631 57.073 56.400 0.070 0.000 0.927 40 E CB -0.571 29.149 29.700 0.033 0.000 0.934 40 E HN 1.149 nan 8.360 nan 0.000 0.459 41 G N 2.299 111.108 108.800 0.014 0.000 2.316 41 G HA2 -0.067 3.893 3.960 0.000 0.000 0.349 41 G HA3 -0.067 3.893 3.960 0.000 0.000 0.349 41 G C -1.561 173.253 174.900 -0.143 0.000 1.274 41 G CA -0.650 44.403 45.100 -0.078 0.000 1.018 41 G HN 0.489 nan 8.290 nan 0.000 0.486 42 L N 1.727 122.815 121.223 -0.224 0.000 2.349 42 L HA 0.650 4.990 4.340 0.000 0.000 0.275 42 L C 0.142 176.770 176.870 -0.404 0.000 1.115 42 L CA -0.249 54.474 54.840 -0.195 0.000 0.820 42 L CB 0.869 42.866 42.059 -0.103 0.000 1.135 42 L HN 0.613 nan 8.230 nan 0.000 0.445 43 H N 1.996 121.092 119.070 0.043 0.000 2.877 43 H HA 0.338 4.895 4.556 0.000 0.000 0.347 43 H C 0.053 175.469 175.328 0.148 0.000 1.042 43 H CA -0.724 55.378 56.048 0.089 0.000 1.276 43 H CB 1.756 31.563 29.762 0.075 0.000 1.681 43 H HN 0.723 nan 8.280 nan 0.000 0.521 44 G N 1.680 110.661 108.800 0.301 0.000 2.414 44 G HA2 0.149 4.109 3.960 0.000 0.000 0.236 44 G HA3 0.149 4.109 3.960 0.000 0.000 0.236 44 G C -0.896 174.306 174.900 0.503 0.000 1.293 44 G CA 0.148 45.423 45.100 0.291 0.000 0.869 44 G HN 0.362 nan 8.290 nan 0.000 0.556 45 F N 2.911 122.996 119.950 0.225 0.000 2.577 45 F HA 0.581 5.108 4.527 0.000 0.000 0.344 45 F C 0.171 176.105 175.800 0.224 0.000 1.145 45 F CA -1.161 56.972 58.000 0.221 0.000 0.996 45 F CB 1.102 40.183 39.000 0.136 0.000 1.248 45 F HN 0.486 nan 8.300 nan 0.000 0.447 46 R N 3.438 124.010 120.500 0.120 0.000 2.799 46 R HA 0.735 5.075 4.340 0.000 0.000 0.270 46 R C -1.751 174.601 176.300 0.088 0.000 1.010 46 R CA -1.360 54.784 56.100 0.074 0.000 0.916 46 R CB 2.442 32.847 30.300 0.175 0.000 1.228 46 R HN 0.247 nan 8.270 nan 0.000 0.469 47 V N 2.370 122.310 119.914 0.043 0.000 2.370 47 V HA 0.278 4.398 4.120 0.000 0.000 0.279 47 V C 0.033 176.186 176.094 0.098 0.000 1.029 47 V CA -0.464 61.877 62.300 0.069 0.000 0.870 47 V CB 1.004 32.836 31.823 0.015 0.000 0.984 47 V HN 0.584 nan 8.190 nan 0.000 0.451 48 H N 2.588 121.657 119.070 -0.002 0.000 2.525 48 H HA 0.248 4.804 4.556 0.000 0.000 0.340 48 H C 0.816 176.049 175.328 -0.160 0.000 1.168 48 H CA -0.462 55.587 56.048 0.002 0.000 1.247 48 H CB 2.297 32.071 29.762 0.020 0.000 1.568 48 H HN 0.748 nan 8.280 nan 0.000 0.536 49 E N 1.687 121.783 120.200 -0.174 0.000 2.097 49 E HA -0.142 4.208 4.350 0.000 0.000 0.196 49 E C -0.493 175.658 176.600 -0.748 0.000 1.000 49 E CA 1.229 57.292 56.400 -0.560 0.000 0.804 49 E CB 0.232 29.417 29.700 -0.857 0.000 0.740 49 E HN 0.241 nan 8.360 nan 0.000 0.454 50 F N -0.861 119.098 119.950 0.015 0.000 2.469 50 F HA 0.424 4.951 4.527 0.000 0.000 0.332 50 F C 0.935 176.712 175.800 -0.039 0.000 1.103 50 F CA -0.902 57.084 58.000 -0.022 0.000 0.979 50 F CB 1.809 40.809 39.000 -0.000 0.000 1.137 50 F HN -0.160 nan 8.300 nan 0.000 0.463 51 G N 1.243 110.119 108.800 0.128 0.000 3.574 51 G HA2 0.070 4.031 3.960 0.000 0.000 0.262 51 G HA3 0.070 4.031 3.960 0.000 0.000 0.262 51 G C -0.693 174.240 174.900 0.055 0.000 1.231 51 G CA -0.143 44.981 45.100 0.040 0.000 1.608 51 G HN 0.499 nan 8.290 nan 0.000 0.628 52 D N 0.259 120.716 120.400 0.095 0.000 2.392 52 D HA 0.119 4.759 4.640 0.000 0.000 0.228 52 D C 0.057 176.375 176.300 0.030 0.000 1.074 52 D CA -0.501 53.530 54.000 0.051 0.000 0.838 52 D CB 0.699 41.529 40.800 0.049 0.000 1.067 52 D HN 0.232 nan 8.370 nan 0.000 0.511 53 N N 2.578 121.281 118.700 0.005 0.000 2.282 53 N HA -0.049 4.691 4.740 0.000 0.000 0.240 53 N C 1.056 176.560 175.510 -0.011 0.000 1.182 53 N CA 0.021 53.067 53.050 -0.006 0.000 0.874 53 N CB 0.539 39.018 38.487 -0.013 0.000 1.126 53 N HN 0.407 nan 8.380 nan 0.000 0.516 54 T N -2.438 112.109 114.554 -0.011 0.000 2.881 54 T HA -0.023 4.327 4.350 0.000 0.000 0.270 54 T C 1.061 175.753 174.700 -0.014 0.000 1.068 54 T CA 0.940 63.031 62.100 -0.015 0.000 1.131 54 T CB -0.025 68.830 68.868 -0.022 0.000 0.871 54 T HN 0.172 nan 8.240 nan 0.000 0.479 55 A N 0.553 123.366 122.820 -0.011 0.000 3.214 55 A HA 0.741 5.061 4.320 0.000 0.000 0.304 55 A C 1.075 178.652 177.584 -0.012 0.000 0.969 55 A CA -0.092 51.938 52.037 -0.010 0.000 0.986 55 A CB -0.596 18.400 19.000 -0.007 0.000 1.073 55 A HN 1.180 nan 8.150 nan 0.000 0.487 56 G N -0.577 108.213 108.800 -0.017 0.000 2.569 56 G HA2 -0.308 3.652 3.960 0.000 0.000 0.259 56 G HA3 -0.308 3.652 3.960 0.000 0.000 0.259 56 G C 0.974 175.853 174.900 -0.035 0.000 1.263 56 G CA 0.011 45.096 45.100 -0.026 0.000 0.928 56 G HN 0.962 nan 8.290 nan 0.000 0.572 57 c N 0.449 119.015 118.600 -0.056 0.000 2.472 57 c HA 0.170 4.741 4.570 0.000 0.000 0.278 57 c C 3.038 177.082 174.090 -0.077 0.000 1.447 57 c CA 1.549 57.824 56.329 -0.091 0.000 1.773 57 c CB -1.633 40.791 42.510 -0.143 0.000 1.793 57 c HN 0.824 nan 8.230 nan 0.000 0.544 58 T N 1.578 116.111 114.554 -0.035 0.000 2.746 58 T HA -0.133 4.217 4.350 0.000 0.000 0.267 58 T C 1.880 176.601 174.700 0.034 0.000 1.039 58 T CA 1.987 64.087 62.100 -0.001 0.000 1.142 58 T CB -0.294 68.578 68.868 0.008 0.000 0.866 58 T HN 0.694 nan 8.240 nan 0.000 0.444 59 S N 1.873 117.592 115.700 0.031 0.000 2.507 59 S HA 0.113 4.583 4.470 0.000 0.000 0.235 59 S C 2.328 177.016 174.600 0.147 0.000 0.988 59 S CA 0.540 58.779 58.200 0.065 0.000 0.944 59 S CB -0.426 62.791 63.200 0.028 0.000 0.762 59 S HN 0.565 nan 8.310 nan 0.000 0.526 60 A N 1.512 124.395 122.820 0.105 0.000 2.121 60 A HA 0.426 4.746 4.320 0.000 0.000 0.218 60 A C 1.576 179.316 177.584 0.261 0.000 1.154 60 A CA 0.876 53.001 52.037 0.145 0.000 0.679 60 A CB -1.188 17.802 19.000 -0.016 0.000 0.795 60 A HN 1.062 nan 8.150 nan 0.000 0.458 61 G N -0.946 108.021 108.800 0.279 0.000 2.642 61 G HA2 -0.167 3.793 3.960 0.000 0.000 0.231 61 G HA3 -0.167 3.793 3.960 0.000 0.000 0.231 61 G C -2.490 172.576 174.900 0.276 0.000 1.338 61 G CA -0.213 45.072 45.100 0.307 0.000 0.883 61 G HN 0.537 nan 8.290 nan 0.000 0.570 62 P HA 0.242 nan 4.420 nan 0.000 0.276 62 P C 0.199 177.474 177.300 -0.042 0.000 1.261 62 P CA -0.002 63.128 63.100 0.049 0.000 0.800 62 P CB 0.156 31.843 31.700 -0.022 0.000 1.066 63 H N -0.997 117.907 119.070 -0.277 0.000 2.771 63 H HA 0.157 4.713 4.556 0.000 0.000 0.364 63 H C -0.411 174.833 175.328 -0.139 0.000 1.133 63 H CA -0.845 54.935 56.048 -0.446 0.000 1.423 63 H CB 0.010 29.552 29.762 -0.366 0.000 1.425 63 H HN 0.209 nan 8.280 nan 0.000 0.606 64 F N 2.474 122.335 119.950 -0.147 0.000 2.529 64 F HA 0.157 4.684 4.527 0.000 0.000 0.365 64 F C -0.368 175.302 175.800 -0.216 0.000 1.102 64 F CA -0.268 57.623 58.000 -0.181 0.000 1.271 64 F CB 0.284 39.173 39.000 -0.186 0.000 1.120 64 F HN 0.751 nan 8.300 nan 0.000 0.579 65 N N 6.208 124.509 118.700 -0.665 0.000 3.261 65 N HA 0.270 5.010 4.740 0.000 0.000 0.227 65 N C -2.552 172.600 175.510 -0.598 0.000 1.338 65 N CA -0.853 51.738 53.050 -0.765 0.000 0.833 65 N CB 1.010 39.148 38.487 -0.582 0.000 1.606 65 N HN 0.229 nan 8.380 nan 0.000 0.649 66 P HA 0.410 nan 4.420 nan 0.000 0.200 66 P C -0.603 176.571 177.300 -0.209 0.000 1.072 66 P CA 0.139 63.051 63.100 -0.313 0.000 0.721 66 P CB 0.601 32.175 31.700 -0.210 0.000 0.730 79 R N 0.950 121.464 120.500 0.024 0.000 2.265 79 R HA 0.329 4.669 4.340 0.000 0.000 0.314 79 R C -0.829 175.497 176.300 0.043 0.000 1.053 79 R CA -0.110 55.989 56.100 -0.002 0.000 0.931 79 R CB 0.127 30.417 30.300 -0.017 0.000 1.024 79 R HN 0.141 nan 8.270 nan 0.000 0.457 80 H N 3.265 122.204 119.070 -0.218 0.000 2.683 80 H HA 0.044 4.600 4.556 0.000 0.000 0.339 80 H C 1.044 176.158 175.328 -0.355 0.000 1.081 80 H CA -0.476 55.367 56.048 -0.342 0.000 1.432 80 H CB 1.488 30.920 29.762 -0.549 0.000 1.462 80 H HN 0.403 nan 8.280 nan 0.000 0.557 81 V N 3.470 123.163 119.914 -0.368 0.000 2.250 81 V HA -0.293 3.827 4.120 0.000 0.000 0.250 81 V C 2.365 178.338 176.094 -0.202 0.000 1.060 81 V CA 2.365 64.416 62.300 -0.415 0.000 1.030 81 V CB -0.750 30.573 31.823 -0.834 0.000 0.643 81 V HN 1.059 nan 8.190 nan 0.000 0.445 82 G N -0.567 108.124 108.800 -0.182 0.000 2.776 82 G HA2 -0.086 3.875 3.960 0.000 0.000 0.209 82 G HA3 -0.086 3.875 3.960 0.000 0.000 0.209 82 G C 0.260 175.110 174.900 -0.084 0.000 1.145 82 G CA 0.049 45.127 45.100 -0.037 0.000 0.791 82 G HN 0.486 nan 8.290 nan 0.000 0.530 83 D N 0.582 120.902 120.400 -0.133 0.000 2.336 83 D HA 0.208 4.848 4.640 0.000 0.000 0.249 83 D C 0.966 177.263 176.300 -0.004 0.000 1.213 83 D CA -0.029 53.921 54.000 -0.084 0.000 0.870 83 D CB 1.581 42.301 40.800 -0.133 0.000 1.076 83 D HN 0.078 nan 8.370 nan 0.000 0.483 84 L N 1.708 122.963 121.223 0.054 0.000 2.667 84 L HA 0.230 4.570 4.340 0.000 0.000 0.232 84 L C 1.508 178.496 176.870 0.197 0.000 1.138 84 L CA -0.142 54.779 54.840 0.134 0.000 0.921 84 L CB -0.117 42.037 42.059 0.159 0.000 1.180 84 L HN 0.618 nan 8.230 nan 0.000 0.487 85 G N 0.733 109.618 108.800 0.141 0.000 2.603 85 G HA2 -0.230 3.730 3.960 0.000 0.000 0.245 85 G HA3 -0.230 3.730 3.960 0.000 0.000 0.245 85 G C -0.365 174.639 174.900 0.174 0.000 1.195 85 G CA -0.419 44.757 45.100 0.125 0.000 0.953 85 G HN 0.249 nan 8.290 nan 0.000 0.566 86 N N -0.460 118.325 118.700 0.142 0.000 2.405 86 N HA 0.673 5.413 4.740 0.000 0.000 0.285 86 N C -0.412 175.120 175.510 0.036 0.000 1.262 86 N CA 0.247 53.371 53.050 0.124 0.000 0.773 86 N CB 2.466 40.990 38.487 0.061 0.000 1.490 86 N HN 1.335 nan 8.380 nan 0.000 0.486 87 V N -2.060 117.843 119.914 -0.019 0.000 2.864 87 V HA 0.759 4.880 4.120 0.000 0.000 0.314 87 V C -0.199 175.882 176.094 -0.023 0.000 1.073 87 V CA -0.512 61.698 62.300 -0.150 0.000 0.956 87 V CB 1.639 33.227 31.823 -0.392 0.000 1.023 87 V HN 0.593 nan 8.190 nan 0.000 0.435 88 T N 2.614 117.150 114.554 -0.031 0.000 2.792 88 T HA 0.786 5.136 4.350 0.000 0.000 0.280 88 T C -0.059 174.656 174.700 0.025 0.000 0.990 88 T CA 0.013 62.118 62.100 0.008 0.000 0.960 88 T CB 1.387 70.249 68.868 -0.010 0.000 0.939 88 T HN 1.336 nan 8.240 nan 0.000 0.439 89 A N 3.294 126.161 122.820 0.077 0.000 2.292 89 A HA 0.648 4.968 4.320 0.000 0.000 0.319 89 A C 0.315 177.923 177.584 0.039 0.000 1.206 89 A CA -0.911 51.166 52.037 0.066 0.000 0.835 89 A CB 0.255 19.332 19.000 0.129 0.000 1.164 89 A HN 0.891 nan 8.150 nan 0.000 0.505 90 D N 1.553 121.965 120.400 0.020 0.000 2.356 90 D HA 0.060 4.700 4.640 0.000 0.000 0.258 90 D C 1.154 177.464 176.300 0.017 0.000 1.279 90 D CA 0.081 54.089 54.000 0.013 0.000 1.016 90 D CB 0.336 41.139 40.800 0.006 0.000 1.107 90 D HN 0.538 nan 8.370 nan 0.000 0.544 91 K N -1.308 119.099 120.400 0.011 0.000 2.362 91 K HA -0.108 4.212 4.320 0.000 0.000 0.200 91 K C 0.182 176.789 176.600 0.012 0.000 1.046 91 K CA 1.087 57.381 56.287 0.012 0.000 0.952 91 K CB -0.161 32.343 32.500 0.007 0.000 0.753 91 K HN 0.229 nan 8.250 nan 0.000 0.466 92 D N 0.636 121.041 120.400 0.010 0.000 2.328 92 D HA 0.069 4.709 4.640 0.000 0.000 0.221 92 D C 0.778 177.082 176.300 0.007 0.000 1.072 92 D CA 0.774 54.778 54.000 0.007 0.000 0.850 92 D CB 0.731 41.533 40.800 0.004 0.000 0.922 92 D HN 0.529 nan 8.370 nan 0.000 0.516 93 G N 0.636 109.444 108.800 0.014 0.000 2.148 93 G HA2 -0.277 3.683 3.960 0.000 0.000 0.254 93 G HA3 -0.277 3.683 3.960 0.000 0.000 0.254 93 G C 0.330 175.230 174.900 -0.001 0.000 0.981 93 G CA 0.241 45.349 45.100 0.014 0.000 0.670 93 G HN 0.291 nan 8.290 nan 0.000 0.528 94 V N 0.481 120.394 119.914 -0.001 0.000 2.435 94 V HA 0.802 4.923 4.120 0.000 0.000 0.290 94 V C 0.520 176.607 176.094 -0.012 0.000 1.030 94 V CA -0.199 62.094 62.300 -0.011 0.000 0.881 94 V CB 1.722 33.540 31.823 -0.009 0.000 0.983 94 V HN 1.151 nan 8.190 nan 0.000 0.445 95 A N 3.154 125.956 122.820 -0.030 0.000 2.287 95 A HA 0.657 4.977 4.320 0.000 0.000 0.317 95 A C -0.716 176.833 177.584 -0.058 0.000 1.220 95 A CA -0.507 51.503 52.037 -0.044 0.000 0.835 95 A CB 0.634 19.593 19.000 -0.067 0.000 1.180 95 A HN 0.813 nan 8.150 nan 0.000 0.500 96 D N 1.699 122.074 120.400 -0.043 0.000 2.313 96 D HA 0.459 5.099 4.640 0.000 0.000 0.239 96 D C -0.442 175.829 176.300 -0.049 0.000 1.142 96 D CA 0.384 54.367 54.000 -0.029 0.000 0.847 96 D CB 1.304 42.100 40.800 -0.006 0.000 1.082 96 D HN 0.225 nan 8.370 nan 0.000 0.480 97 V N 2.441 122.321 119.914 -0.057 0.000 2.472 97 V HA 0.625 4.745 4.120 0.000 0.000 0.290 97 V C -0.003 176.113 176.094 0.036 0.000 1.037 97 V CA -0.471 61.780 62.300 -0.081 0.000 0.908 97 V CB 1.609 33.310 31.823 -0.204 0.000 0.985 97 V HN 0.532 nan 8.190 nan 0.000 0.454 98 S N 5.378 121.100 115.700 0.037 0.000 2.614 98 S HA 0.699 5.169 4.470 0.000 0.000 0.259 98 S C -1.181 173.463 174.600 0.072 0.000 1.118 98 S CA -0.369 57.889 58.200 0.096 0.000 1.065 98 S CB 0.286 63.523 63.200 0.061 0.000 1.121 98 S HN 0.560 nan 8.310 nan 0.000 0.458 99 I N 2.667 123.302 120.570 0.108 0.000 3.074 99 I HA 0.567 4.737 4.170 0.000 0.000 0.310 99 I C -0.621 175.568 176.117 0.120 0.000 1.153 99 I CA -0.776 60.587 61.300 0.105 0.000 0.993 99 I CB 2.504 40.587 38.000 0.139 0.000 1.237 99 I HN 0.563 nan 8.210 nan 0.000 0.443 100 E N 3.067 123.330 120.200 0.104 0.000 2.260 100 E HA 0.302 4.652 4.350 0.000 0.000 0.266 100 E C -1.968 174.695 176.600 0.104 0.000 0.887 100 E CA -0.522 55.941 56.400 0.105 0.000 0.777 100 E CB 1.857 31.602 29.700 0.075 0.000 1.205 100 E HN 0.533 nan 8.360 nan 0.000 0.414 101 D N 2.276 122.749 120.400 0.121 0.000 2.738 101 D HA 0.186 4.827 4.640 0.000 0.000 0.237 101 D C -0.428 175.938 176.300 0.110 0.000 1.123 101 D CA -0.448 53.620 54.000 0.112 0.000 0.856 101 D CB 1.946 42.824 40.800 0.130 0.000 1.552 101 D HN 0.428 nan 8.370 nan 0.000 0.480 102 S N 1.229 116.983 115.700 0.091 0.000 2.650 102 S HA 0.158 4.628 4.470 0.000 0.000 0.240 102 S C 1.164 175.826 174.600 0.104 0.000 1.007 102 S CA -0.286 57.968 58.200 0.090 0.000 0.984 102 S CB 0.561 63.801 63.200 0.067 0.000 0.910 102 S HN 0.266 nan 8.310 nan 0.000 0.509 103 V N 2.097 122.078 119.914 0.112 0.000 2.581 103 V HA 0.272 4.392 4.120 0.000 0.000 0.240 103 V C 1.261 177.479 176.094 0.206 0.000 1.054 103 V CA 0.434 62.821 62.300 0.144 0.000 1.076 103 V CB -0.323 31.532 31.823 0.053 0.000 0.748 103 V HN 0.697 nan 8.190 nan 0.000 0.474 104 I N -1.027 119.625 120.570 0.138 0.000 3.004 104 I HA 0.502 4.672 4.170 0.000 0.000 0.287 104 I C 0.130 176.356 176.117 0.181 0.000 1.144 104 I CA 0.493 61.888 61.300 0.158 0.000 1.353 104 I CB 0.841 38.928 38.000 0.145 0.000 1.417 104 I HN 0.138 nan 8.210 nan 0.000 0.602 105 S N 2.466 118.268 115.700 0.170 0.000 2.596 105 S HA 0.530 5.000 4.470 0.000 0.000 0.270 105 S C -0.079 174.553 174.600 0.052 0.000 1.155 105 S CA -0.879 57.392 58.200 0.119 0.000 0.827 105 S CB 1.628 64.899 63.200 0.119 0.000 1.130 105 S HN 0.701 nan 8.310 nan 0.000 0.467 106 L N 2.369 123.611 121.223 0.031 0.000 2.628 106 L HA 0.350 4.690 4.340 0.000 0.000 0.229 106 L C 0.301 177.166 176.870 -0.008 0.000 1.137 106 L CA 0.004 54.833 54.840 -0.019 0.000 0.909 106 L CB -0.144 41.913 42.059 -0.003 0.000 1.137 106 L HN 0.695 nan 8.230 nan 0.000 0.470 107 S N -2.034 113.675 115.700 0.016 0.000 2.615 107 S HA 0.794 5.265 4.470 0.000 0.000 0.269 107 S C -0.104 174.512 174.600 0.026 0.000 1.161 107 S CA -0.218 57.991 58.200 0.014 0.000 0.817 107 S CB 2.003 65.209 63.200 0.011 0.000 1.131 107 S HN 0.305 nan 8.310 nan 0.000 0.467 108 G N 1.292 110.104 108.800 0.018 0.000 2.642 108 G HA2 -0.169 3.791 3.960 0.000 0.000 0.231 108 G HA3 -0.169 3.791 3.960 0.000 0.000 0.231 108 G C -0.083 174.845 174.900 0.047 0.000 1.338 108 G CA 0.429 45.537 45.100 0.013 0.000 0.883 108 G HN 0.817 nan 8.290 nan 0.000 0.570 109 D N -0.206 120.207 120.400 0.022 0.000 2.218 109 D HA -0.042 4.599 4.640 0.000 0.000 0.204 109 D C 1.599 178.080 176.300 0.301 0.000 0.976 109 D CA 1.632 55.689 54.000 0.095 0.000 0.853 109 D CB -0.175 40.630 40.800 0.009 0.000 0.939 109 D HN 0.666 nan 8.370 nan 0.000 0.481 110 H N -0.900 118.231 119.070 0.100 0.000 2.505 110 H HA 0.187 4.743 4.556 0.000 0.000 0.289 110 H C 0.369 175.827 175.328 0.218 0.000 1.052 110 H CA -0.823 55.333 56.048 0.180 0.000 1.156 110 H CB 0.420 30.230 29.762 0.081 0.000 1.507 110 H HN 0.012 nan 8.280 nan 0.000 0.548 111 C N 2.577 122.014 119.300 0.228 0.000 2.590 111 C HA -0.004 4.457 4.460 0.000 0.000 0.411 111 C C 1.971 176.920 174.990 -0.069 0.000 1.420 111 C CA -0.111 58.944 59.018 0.063 0.000 1.643 111 C CB -1.475 26.273 27.740 0.013 0.000 2.528 111 C HN 0.685 nan 8.230 nan 0.000 0.606 112 I N 4.391 124.869 120.570 -0.154 0.000 3.928 112 I HA 0.384 4.554 4.170 0.000 0.000 0.335 112 I C 0.395 176.308 176.117 -0.341 0.000 1.325 112 I CA -0.166 60.935 61.300 -0.331 0.000 1.107 112 I CB -0.355 37.475 38.000 -0.282 0.000 1.014 112 I HN 0.465 nan 8.210 nan 0.000 0.400 113 I N 3.158 123.574 120.570 -0.257 0.000 2.496 113 I HA 0.298 4.468 4.170 0.000 0.000 0.285 113 I C 1.425 177.433 176.117 -0.182 0.000 1.080 113 I CA 1.037 62.204 61.300 -0.222 0.000 1.404 113 I CB 0.960 38.866 38.000 -0.157 0.000 1.403 113 I HN 0.512 nan 8.210 nan 0.000 0.539 114 G N 4.987 113.692 108.800 -0.158 0.000 2.175 114 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 114 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 114 G C 0.393 175.217 174.900 -0.127 0.000 0.982 114 G CA -0.374 44.658 45.100 -0.114 0.000 0.641 114 G HN 0.574 nan 8.290 nan 0.000 0.527 115 R N -0.343 120.038 120.500 -0.198 0.000 2.843 115 R HA 0.713 5.053 4.340 0.000 0.000 0.232 115 R C -0.445 175.771 176.300 -0.140 0.000 1.305 115 R CA -0.296 55.676 56.100 -0.213 0.000 1.096 115 R CB 0.726 30.785 30.300 -0.402 0.000 1.455 115 R HN 0.116 nan 8.270 nan 0.000 0.520 116 T N 1.395 115.892 114.554 -0.094 0.000 2.855 116 T HA 0.356 4.707 4.350 0.000 0.000 0.281 116 T C -1.038 173.650 174.700 -0.020 0.000 1.007 116 T CA -0.600 61.472 62.100 -0.047 0.000 1.009 116 T CB 1.243 70.096 68.868 -0.026 0.000 0.983 116 T HN 0.146 nan 8.240 nan 0.000 0.455 117 L N 4.462 125.670 121.223 -0.025 0.000 2.295 117 L HA 0.767 5.107 4.340 0.000 0.000 0.285 117 L C -1.128 175.719 176.870 -0.040 0.000 1.035 117 L CA -0.345 54.480 54.840 -0.026 0.000 0.806 117 L CB 1.124 43.189 42.059 0.010 0.000 1.214 117 L HN 0.439 nan 8.230 nan 0.000 0.426 118 V N 5.215 125.111 119.914 -0.029 0.000 2.709 118 V HA 0.523 4.643 4.120 0.000 0.000 0.308 118 V C -0.741 175.361 176.094 0.013 0.000 1.062 118 V CA -0.847 61.388 62.300 -0.109 0.000 0.901 118 V CB 1.943 33.533 31.823 -0.389 0.000 1.003 118 V HN 0.567 nan 8.190 nan 0.000 0.425 119 V N 4.476 124.388 119.914 -0.004 0.000 2.398 119 V HA 0.550 4.670 4.120 0.000 0.000 0.286 119 V C -0.317 175.763 176.094 -0.024 0.000 1.026 119 V CA -0.185 62.212 62.300 0.160 0.000 0.868 119 V CB 1.134 33.053 31.823 0.160 0.000 0.982 119 V HN 0.918 nan 8.190 nan 0.000 0.443 120 H N 4.047 123.223 119.070 0.177 0.000 2.482 120 H HA 0.245 4.802 4.556 0.000 0.000 0.344 120 H C 0.726 176.181 175.328 0.211 0.000 1.151 120 H CA 0.236 56.378 56.048 0.158 0.000 1.300 120 H CB 1.990 31.855 29.762 0.170 0.000 1.494 120 H HN 0.863 nan 8.280 nan 0.000 0.542 121 E N 2.201 122.567 120.200 0.277 0.000 2.058 121 E HA -0.131 4.219 4.350 0.000 0.000 0.194 121 E C -0.307 176.498 176.600 0.341 0.000 0.997 121 E CA 1.221 57.780 56.400 0.266 0.000 0.801 121 E CB 0.316 30.111 29.700 0.159 0.000 0.746 121 E HN 0.446 nan 8.360 nan 0.000 0.450 122 K N -0.070 120.469 120.400 0.232 0.000 2.185 122 K HA 0.514 4.834 4.320 0.000 0.000 0.240 122 K C -0.580 176.065 176.600 0.075 0.000 0.983 122 K CA -0.473 55.877 56.287 0.106 0.000 0.873 122 K CB 1.720 34.258 32.500 0.065 0.000 1.118 122 K HN 0.124 nan 8.250 nan 0.000 0.441 123 A N 1.087 123.895 122.820 -0.019 0.000 2.406 123 A HA -0.002 4.319 4.320 0.000 0.000 0.243 123 A C -0.228 177.359 177.584 0.006 0.000 1.082 123 A CA -0.003 52.023 52.037 -0.017 0.000 0.786 123 A CB 0.148 19.114 19.000 -0.056 0.000 1.029 123 A HN 0.731 nan 8.150 nan 0.000 0.495 124 D N 0.412 120.821 120.400 0.015 0.000 2.316 124 D HA 0.050 4.690 4.640 0.000 0.000 0.245 124 D C 0.479 176.774 176.300 -0.009 0.000 1.171 124 D CA -0.102 53.898 54.000 -0.001 0.000 0.856 124 D CB 0.885 41.697 40.800 0.019 0.000 1.090 124 D HN 0.595 nan 8.370 nan 0.000 0.476 125 D N 3.629 124.018 120.400 -0.018 0.000 2.117 125 D HA -0.143 4.497 4.640 0.000 0.000 0.198 125 D C 1.684 177.973 176.300 -0.019 0.000 0.982 125 D CA 0.861 54.850 54.000 -0.018 0.000 0.828 125 D CB 0.462 41.251 40.800 -0.019 0.000 0.967 125 D HN 0.634 nan 8.370 nan 0.000 0.464 126 L N -1.980 119.227 121.223 -0.026 0.000 3.015 126 L HA -0.298 4.042 4.340 0.000 0.000 0.389 126 L C 1.071 177.924 176.870 -0.028 0.000 0.737 126 L CA 1.216 56.038 54.840 -0.029 0.000 3.213 126 L CB -1.684 40.365 42.059 -0.018 0.000 0.600 126 L HN 0.384 nan 8.230 nan 0.000 0.774 142 S N -0.130 115.647 115.700 0.130 0.000 2.632 142 S HA 0.737 5.207 4.470 0.000 0.000 0.289 142 S C -0.845 173.799 174.600 0.073 0.000 1.115 142 S CA -0.635 57.623 58.200 0.097 0.000 0.889 142 S CB 2.283 65.513 63.200 0.051 0.000 1.116 142 S HN 0.529 nan 8.310 nan 0.000 0.486 143 R N 1.560 122.046 120.500 -0.023 0.000 2.248 143 R HA 0.325 4.665 4.340 0.000 0.000 0.337 143 R C 0.653 176.878 176.300 -0.124 0.000 1.085 143 R CA -0.289 55.700 56.100 -0.186 0.000 0.934 143 R CB 0.162 30.325 30.300 -0.228 0.000 1.034 143 R HN 0.613 nan 8.270 nan 0.000 0.465 144 L N 1.512 122.665 121.223 -0.117 0.000 2.072 144 L HA 0.079 4.419 4.340 0.000 0.000 0.205 144 L C 0.937 177.756 176.870 -0.085 0.000 1.079 144 L CA 0.879 55.670 54.840 -0.081 0.000 0.752 144 L CB -0.128 41.880 42.059 -0.085 0.000 0.906 144 L HN 0.636 nan 8.230 nan 0.000 0.436 145 A N -1.381 121.378 122.820 -0.102 0.000 2.612 145 A HA 0.603 4.924 4.320 0.000 0.000 0.293 145 A C -1.126 176.407 177.584 -0.086 0.000 1.075 145 A CA -0.438 51.553 52.037 -0.077 0.000 0.680 145 A CB 1.238 20.207 19.000 -0.052 0.000 1.279 145 A HN 0.279 nan 8.150 nan 0.000 0.411 146 c N -1.238 117.322 118.600 -0.068 0.000 3.314 146 c HA 1.063 5.633 4.570 0.000 0.000 0.344 146 c C 0.088 174.155 174.090 -0.037 0.000 1.461 146 c CA -0.123 56.166 56.329 -0.066 0.000 1.249 146 c CB 1.172 43.613 42.510 -0.115 0.000 1.632 146 c HN 2.586 nan 8.230 nan 0.000 0.452 147 G N -0.350 108.433 108.800 -0.029 0.000 2.632 147 G HA2 0.606 4.566 3.960 0.000 0.000 0.292 147 G HA3 0.606 4.566 3.960 0.000 0.000 0.292 147 G C -1.702 173.185 174.900 -0.021 0.000 1.465 147 G CA -0.404 44.686 45.100 -0.018 0.000 0.824 147 G HN 1.289 nan 8.290 nan 0.000 0.509 148 V N 1.131 121.030 119.914 -0.024 0.000 2.649 148 V HA 0.339 4.459 4.120 0.000 0.000 0.292 148 V C 0.542 176.608 176.094 -0.046 0.000 1.055 148 V CA -0.374 61.903 62.300 -0.038 0.000 1.023 148 V CB 1.434 33.237 31.823 -0.034 0.000 0.992 148 V HN 0.548 nan 8.190 nan 0.000 0.480 149 I N 4.119 124.635 120.570 -0.089 0.000 2.322 149 I HA 0.415 4.585 4.170 0.000 0.000 0.292 149 I C 0.945 176.987 176.117 -0.125 0.000 1.060 149 I CA 0.441 61.662 61.300 -0.131 0.000 1.309 149 I CB 0.634 38.461 38.000 -0.287 0.000 1.415 149 I HN 0.750 nan 8.210 nan 0.000 0.492 150 G N 6.542 115.297 108.800 -0.076 0.000 2.471 150 G HA2 0.659 4.619 3.960 0.000 0.000 0.332 150 G HA3 0.659 4.619 3.960 0.000 0.000 0.332 150 G C -0.355 174.513 174.900 -0.053 0.000 1.176 150 G CA -0.829 44.234 45.100 -0.061 0.000 0.949 150 G HN 0.468 nan 8.290 nan 0.000 0.488 151 I N 1.256 121.801 120.570 -0.041 0.000 2.533 151 I HA 0.321 4.491 4.170 0.000 0.000 0.284 151 I C 0.919 177.034 176.117 -0.003 0.000 1.109 151 I CA 0.022 61.308 61.300 -0.024 0.000 1.412 151 I CB 0.974 38.962 38.000 -0.019 0.000 1.396 151 I HN 0.475 nan 8.210 nan 0.000 0.543 152 A N 6.445 129.274 122.820 0.014 0.000 2.299 152 A HA 0.475 4.795 4.320 0.000 0.000 0.332 152 A C -0.263 177.342 177.584 0.035 0.000 1.131 152 A CA -0.550 51.503 52.037 0.027 0.000 0.844 152 A CB 1.292 20.315 19.000 0.039 0.000 1.251 152 A HN 0.732 nan 8.150 nan 0.000 0.486 153 Q N 0.000 119.822 119.800 0.036 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 153 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481