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 2ec2_1_F DATA FIRST_RESID 1 DATA SEQUENCE MEYKSTRHAK YLCNYHFVWI PKYRRKVLTG EVAEYTKEVL RTIAEELGcE DATA SEQUENCE VLALEVMPDH IHLFVNcPPR YAPSYLANYF KGKSARLILK KFQELKKSTN DATA SEQUENCE GKLWTRSYFV STSGNVSSET IKKYIEEQW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.245 176.300 -0.092 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 1 M CB 0.000 32.462 32.600 -0.230 0.000 1.302 2 E N 0.624 120.791 120.200 -0.056 0.000 2.369 2 E HA 0.624 4.975 4.350 0.001 0.000 0.255 2 E C -1.539 174.986 176.600 -0.124 0.000 1.172 2 E CA 0.177 56.609 56.400 0.053 0.000 0.932 2 E CB 0.692 30.423 29.700 0.050 0.000 1.040 2 E HN 0.451 nan 8.360 nan 0.000 0.454 3 Y N 0.193 120.410 120.300 -0.139 0.000 2.618 3 Y HA 0.470 5.020 4.550 0.000 0.000 0.326 3 Y C 0.516 176.229 175.900 -0.310 0.000 1.168 3 Y CA -0.601 57.358 58.100 -0.235 0.000 1.269 3 Y CB 1.066 39.412 38.460 -0.190 0.000 1.388 3 Y HN 0.305 nan 8.280 nan 0.000 0.528 4 K N -0.370 119.761 120.400 -0.448 0.000 2.279 4 K HA 0.756 5.076 4.320 0.001 0.000 0.238 4 K C -1.256 175.130 176.600 -0.356 0.000 1.084 4 K CA -1.058 54.956 56.287 -0.454 0.000 0.885 4 K CB 1.857 34.013 32.500 -0.573 0.000 1.319 4 K HN 0.447 nan 8.250 nan 0.000 0.494 5 S N 0.624 116.288 115.700 -0.060 0.000 2.538 5 S HA 0.366 4.837 4.470 0.001 0.000 0.288 5 S C -0.131 174.624 174.600 0.260 0.000 1.108 5 S CA -0.771 57.505 58.200 0.126 0.000 0.971 5 S CB 1.774 65.014 63.200 0.067 0.000 1.041 5 S HN 0.712 nan 8.310 nan 0.000 0.483 6 T N 0.731 115.453 114.554 0.280 0.000 2.946 6 T HA 0.497 4.848 4.350 0.001 0.000 0.295 6 T C 0.899 175.621 174.700 0.037 0.000 1.143 6 T CA -0.387 61.786 62.100 0.121 0.000 0.944 6 T CB 0.367 69.266 68.868 0.052 0.000 1.800 6 T HN 0.273 nan 8.240 nan 0.000 0.590 7 R N -0.575 119.886 120.500 -0.065 0.000 2.189 7 R HA 0.268 4.609 4.340 0.001 0.000 0.203 7 R C 1.831 177.970 176.300 -0.268 0.000 1.012 7 R CA 1.020 57.000 56.100 -0.200 0.000 1.015 7 R CB -0.889 29.222 30.300 -0.315 0.000 0.938 7 R HN 0.796 nan 8.270 nan 0.000 0.472 8 H N -1.757 117.338 119.070 0.042 0.000 2.652 8 H HA 0.553 5.110 4.556 0.001 0.000 0.274 8 H C -0.427 174.944 175.328 0.072 0.000 1.021 8 H CA 0.292 56.367 56.048 0.045 0.000 1.187 8 H CB 0.932 30.705 29.762 0.019 0.000 1.505 8 H HN 0.037 nan 8.280 nan 0.000 0.530 9 A N 0.864 123.790 122.820 0.176 0.000 2.381 9 A HA 0.517 4.837 4.320 0.001 0.000 0.299 9 A C -0.981 176.748 177.584 0.242 0.000 1.049 9 A CA -0.835 51.315 52.037 0.189 0.000 0.715 9 A CB 1.162 20.253 19.000 0.152 0.000 1.222 9 A HN 0.014 nan 8.150 nan 0.000 0.428 10 K N 1.714 122.222 120.400 0.180 0.000 2.227 10 K HA 0.604 4.925 4.320 0.001 0.000 0.280 10 K C -1.225 175.468 176.600 0.155 0.000 1.041 10 K CA 0.003 56.362 56.287 0.121 0.000 0.905 10 K CB 0.349 32.881 32.500 0.054 0.000 1.068 10 K HN 0.680 nan 8.250 nan 0.000 0.470 11 Y N 1.919 122.302 120.300 0.138 0.000 2.544 11 Y HA 0.648 5.199 4.550 0.001 0.000 0.342 11 Y C -1.830 174.165 175.900 0.159 0.000 1.062 11 Y CA -1.355 56.828 58.100 0.137 0.000 1.023 11 Y CB 1.262 39.755 38.460 0.055 0.000 1.308 11 Y HN 0.278 nan 8.280 nan 0.000 0.457 12 L N 4.518 125.855 121.223 0.190 0.000 2.446 12 L HA 0.558 4.899 4.340 0.001 0.000 0.268 12 L C -1.780 175.084 176.870 -0.010 0.000 0.975 12 L CA -0.352 54.424 54.840 -0.105 0.000 0.848 12 L CB 1.365 43.092 42.059 -0.552 0.000 1.225 12 L HN 1.043 nan 8.230 nan 0.000 0.410 13 C N 3.971 123.260 119.300 -0.017 0.000 3.002 13 C HA 0.424 4.885 4.460 0.001 0.000 0.248 13 C C -0.036 174.617 174.990 -0.560 0.000 1.153 13 C CA -0.978 57.890 59.018 -0.250 0.000 1.502 13 C CB -0.018 27.673 27.740 -0.081 0.000 1.805 13 C HN 0.655 nan 8.230 nan 0.000 0.450 14 N N 1.944 120.331 118.700 -0.522 0.000 2.438 14 N HA 0.534 5.274 4.740 0.001 0.000 0.282 14 N C -1.163 174.074 175.510 -0.454 0.000 1.037 14 N CA -0.091 52.710 53.050 -0.415 0.000 0.942 14 N CB 1.044 39.426 38.487 -0.175 0.000 1.136 14 N HN 0.545 nan 8.380 nan 0.000 0.481 15 Y N 0.255 120.553 120.300 -0.004 0.000 2.406 15 Y HA 0.296 4.847 4.550 0.002 0.000 0.340 15 Y C 0.239 176.027 175.900 -0.187 0.000 0.975 15 Y CA -0.957 57.034 58.100 -0.182 0.000 1.056 15 Y CB 1.326 39.505 38.460 -0.470 0.000 1.210 15 Y HN 0.347 nan 8.280 nan 0.000 0.448 16 H N 3.976 123.094 119.070 0.080 0.000 2.604 16 H HA 0.281 4.838 4.556 0.001 0.000 0.306 16 H C -1.219 174.144 175.328 0.058 0.000 1.075 16 H CA -0.296 55.841 56.048 0.149 0.000 1.357 16 H CB 0.671 30.567 29.762 0.224 0.000 1.426 16 H HN 0.560 nan 8.280 nan 0.000 0.470 17 F N 1.881 122.134 119.950 0.504 0.000 2.458 17 F HA 0.348 4.876 4.527 0.002 0.000 0.336 17 F C 0.046 176.181 175.800 0.559 0.000 1.114 17 F CA -0.886 57.429 58.000 0.526 0.000 0.987 17 F CB 1.775 41.027 39.000 0.420 0.000 1.130 17 F HN 0.134 nan 8.300 nan 0.000 0.458 18 V N 2.883 123.285 119.914 0.813 0.000 2.525 18 V HA 0.415 4.536 4.120 0.001 0.000 0.299 18 V C -1.375 175.029 176.094 0.517 0.000 1.034 18 V CA -0.861 61.705 62.300 0.443 0.000 0.863 18 V CB 1.349 33.248 31.823 0.126 0.000 0.999 18 V HN 0.785 nan 8.190 nan 0.000 0.423 19 W N 5.820 127.202 121.300 0.136 0.000 3.032 19 W HA 0.888 5.549 4.660 0.001 0.000 0.335 19 W C -1.019 175.532 176.519 0.054 0.000 1.154 19 W CA -1.409 55.977 57.345 0.067 0.000 1.204 19 W CB 1.118 30.553 29.460 -0.040 0.000 1.416 19 W HN 0.628 nan 8.180 nan 0.000 0.521 20 I N 1.170 121.903 120.570 0.272 0.000 2.566 20 I HA 0.730 4.901 4.170 0.001 0.000 0.303 20 I C -2.214 174.146 176.117 0.406 0.000 0.983 20 I CA -2.595 58.839 61.300 0.224 0.000 1.235 20 I CB 1.178 39.272 38.000 0.158 0.000 1.386 20 I HN 0.207 nan 8.210 nan 0.000 0.494 21 P HA 0.136 nan 4.420 nan 0.000 0.276 21 P C -0.308 177.087 177.300 0.159 0.000 1.244 21 P CA -0.527 62.842 63.100 0.448 0.000 0.801 21 P CB 1.158 33.047 31.700 0.316 0.000 1.006 22 K N 0.579 120.969 120.400 -0.016 0.000 2.442 22 K HA -0.084 4.236 4.320 0.001 0.000 0.198 22 K C -0.347 175.853 176.600 -0.666 0.000 1.044 22 K CA 1.138 57.196 56.287 -0.382 0.000 0.948 22 K CB -0.226 31.924 32.500 -0.585 0.000 0.762 22 K HN 0.495 nan 8.250 nan 0.000 0.472 23 Y N -0.048 120.293 120.300 0.070 0.000 2.307 23 Y HA 0.252 4.802 4.550 0.001 0.000 0.323 23 Y C -0.477 175.450 175.900 0.045 0.000 1.100 23 Y CA -1.274 56.853 58.100 0.044 0.000 1.140 23 Y CB 1.378 39.849 38.460 0.019 0.000 1.159 23 Y HN -0.151 nan 8.280 nan 0.000 0.436 24 R N 0.651 121.256 120.500 0.174 0.000 2.845 24 R HA 0.104 4.445 4.340 0.001 0.000 0.220 24 R C 0.409 176.767 176.300 0.097 0.000 1.528 24 R CA -0.106 56.063 56.100 0.116 0.000 1.374 24 R CB -0.417 29.935 30.300 0.087 0.000 1.104 24 R HN 0.266 nan 8.270 nan 0.000 0.510 25 R N 1.609 122.174 120.500 0.108 0.000 2.858 25 R HA 0.021 4.361 4.340 0.001 0.000 0.228 25 R C -0.227 176.099 176.300 0.043 0.000 1.471 25 R CA -0.195 55.943 56.100 0.062 0.000 1.342 25 R CB -0.901 29.424 30.300 0.042 0.000 1.152 25 R HN 0.336 nan 8.270 nan 0.000 0.521 26 K N -0.557 119.871 120.400 0.047 0.000 3.278 26 K HA -0.154 4.166 4.320 0.001 0.000 0.270 26 K C 0.920 177.531 176.600 0.019 0.000 0.955 26 K CA 0.709 57.014 56.287 0.031 0.000 0.723 26 K CB -1.632 30.882 32.500 0.023 0.000 1.382 26 K HN 0.206 nan 8.250 nan 0.000 0.461 27 V N -3.419 116.507 119.914 0.021 0.000 3.174 27 V HA 0.010 4.131 4.120 0.001 0.000 0.254 27 V C 1.112 177.187 176.094 -0.033 0.000 1.120 27 V CA 0.449 62.744 62.300 -0.007 0.000 1.114 27 V CB -0.128 31.688 31.823 -0.010 0.000 0.756 27 V HN 0.356 nan 8.190 nan 0.000 0.467 28 L N 2.938 124.155 121.223 -0.009 0.000 2.672 28 L HA 0.334 4.675 4.340 0.001 0.000 0.238 28 L C -0.049 176.806 176.870 -0.026 0.000 1.392 28 L CA 0.318 55.147 54.840 -0.019 0.000 1.238 28 L CB -1.331 40.733 42.059 0.009 0.000 1.548 28 L HN 0.342 nan 8.230 nan 0.000 0.423 29 T N -1.797 112.741 114.554 -0.028 0.000 2.909 29 T HA 0.688 5.039 4.350 0.001 0.000 0.299 29 T C 0.744 175.443 174.700 -0.003 0.000 1.073 29 T CA -0.059 62.034 62.100 -0.013 0.000 0.999 29 T CB 2.369 71.236 68.868 -0.002 0.000 1.098 29 T HN 0.445 nan 8.240 nan 0.000 0.477 30 G N 2.202 111.010 108.800 0.013 0.000 3.377 30 G HA2 -0.314 3.647 3.960 0.001 0.000 0.304 30 G HA3 -0.314 3.647 3.960 0.001 0.000 0.304 30 G C 0.955 175.892 174.900 0.062 0.000 1.366 30 G CA 0.681 45.802 45.100 0.035 0.000 1.020 30 G HN 0.653 nan 8.290 nan 0.000 0.621 31 E N 0.249 120.503 120.200 0.091 0.000 2.021 31 E HA 0.011 4.361 4.350 0.001 0.000 0.189 31 E C 2.906 179.601 176.600 0.159 0.000 0.980 31 E CA 1.711 58.226 56.400 0.192 0.000 0.803 31 E CB -0.624 29.265 29.700 0.314 0.000 0.766 31 E HN 0.787 nan 8.360 nan 0.000 0.449 32 V N 1.330 121.154 119.914 -0.151 0.000 2.255 32 V HA -0.216 3.905 4.120 0.001 0.000 0.247 32 V C 2.248 178.257 176.094 -0.141 0.000 1.051 32 V CA 2.635 64.595 62.300 -0.566 0.000 1.018 32 V CB -0.779 30.575 31.823 -0.782 0.000 0.641 32 V HN 0.265 nan 8.190 nan 0.000 0.445 33 A N -0.427 122.351 122.820 -0.071 0.000 2.139 33 A HA -0.261 4.060 4.320 0.001 0.000 0.221 33 A C 2.269 179.871 177.584 0.030 0.000 1.159 33 A CA 2.057 54.085 52.037 -0.015 0.000 0.662 33 A CB -0.634 18.354 19.000 -0.020 0.000 0.796 33 A HN 0.797 nan 8.150 nan 0.000 0.463 34 E N -1.183 119.064 120.200 0.079 0.000 2.042 34 E HA -0.158 4.193 4.350 0.001 0.000 0.189 34 E C 1.841 178.542 176.600 0.168 0.000 0.974 34 E CA 1.158 57.627 56.400 0.116 0.000 0.806 34 E CB -0.501 29.283 29.700 0.140 0.000 0.769 34 E HN 0.610 nan 8.360 nan 0.000 0.451 35 Y N 1.971 122.331 120.300 0.101 0.000 2.165 35 Y HA -0.189 4.362 4.550 0.001 0.000 0.286 35 Y C 2.457 178.418 175.900 0.101 0.000 1.155 35 Y CA 2.270 60.455 58.100 0.142 0.000 1.164 35 Y CB -0.635 38.001 38.460 0.293 0.000 0.978 35 Y HN 0.043 nan 8.280 nan 0.000 0.513 36 T N 0.911 115.519 114.554 0.091 0.000 2.684 36 T HA -0.239 4.112 4.350 0.001 0.000 0.267 36 T C 1.756 176.456 174.700 -0.000 0.000 1.036 36 T CA 2.318 64.444 62.100 0.045 0.000 1.148 36 T CB -0.226 68.700 68.868 0.096 0.000 0.863 36 T HN 0.556 nan 8.240 nan 0.000 0.436 37 K N 1.049 121.448 120.400 -0.002 0.000 2.217 37 K HA 0.044 4.365 4.320 0.001 0.000 0.202 37 K C 2.155 178.741 176.600 -0.025 0.000 1.051 37 K CA 1.025 57.301 56.287 -0.018 0.000 0.952 37 K CB -0.078 32.408 32.500 -0.023 0.000 0.736 37 K HN 0.366 nan 8.250 nan 0.000 0.453 38 E N 1.749 121.925 120.200 -0.039 0.000 2.047 38 E HA -0.174 4.177 4.350 0.001 0.000 0.191 38 E C 2.135 178.674 176.600 -0.102 0.000 0.987 38 E CA 1.771 58.140 56.400 -0.052 0.000 0.799 38 E CB 0.053 29.739 29.700 -0.023 0.000 0.752 38 E HN 0.298 nan 8.360 nan 0.000 0.449 39 V N -0.770 119.011 119.914 -0.222 0.000 2.548 39 V HA -0.173 3.947 4.120 0.001 0.000 0.249 39 V C 2.341 178.427 176.094 -0.014 0.000 1.055 39 V CA 1.042 63.231 62.300 -0.184 0.000 1.065 39 V CB -0.598 31.034 31.823 -0.319 0.000 0.681 39 V HN 0.111 nan 8.190 nan 0.000 0.462 40 L N 0.154 121.394 121.223 0.028 0.000 2.046 40 L HA -0.052 4.289 4.340 0.001 0.000 0.208 40 L C 3.005 179.940 176.870 0.109 0.000 1.077 40 L CA 1.993 56.903 54.840 0.117 0.000 0.747 40 L CB -0.698 41.406 42.059 0.076 0.000 0.896 40 L HN 0.201 nan 8.230 nan 0.000 0.432 41 R N -1.036 119.491 120.500 0.044 0.000 2.105 41 R HA -0.156 4.184 4.340 0.001 0.000 0.239 41 R C 2.106 178.445 176.300 0.066 0.000 1.135 41 R CA 1.918 58.044 56.100 0.043 0.000 0.967 41 R CB -0.939 29.371 30.300 0.017 0.000 0.861 41 R HN 0.414 nan 8.270 nan 0.000 0.442 42 T N 1.225 115.812 114.554 0.055 0.000 2.812 42 T HA -0.034 4.317 4.350 0.001 0.000 0.264 42 T C 1.991 176.747 174.700 0.094 0.000 1.042 42 T CA 0.898 63.033 62.100 0.058 0.000 1.140 42 T CB -0.089 68.796 68.868 0.029 0.000 0.870 42 T HN 0.128 nan 8.240 nan 0.000 0.445 43 I N 1.447 122.098 120.570 0.136 0.000 2.142 43 I HA -0.168 4.003 4.170 0.001 0.000 0.240 43 I C 2.939 179.173 176.117 0.196 0.000 1.078 43 I CA 1.121 62.528 61.300 0.179 0.000 1.343 43 I CB -0.463 37.677 38.000 0.233 0.000 1.046 43 I HN 0.186 nan 8.210 nan 0.000 0.405 44 A N 0.065 123.097 122.820 0.352 0.000 1.948 44 A HA -0.253 4.068 4.320 0.001 0.000 0.220 44 A C 2.232 179.906 177.584 0.148 0.000 1.177 44 A CA 1.760 54.022 52.037 0.376 0.000 0.636 44 A CB -0.483 18.714 19.000 0.328 0.000 0.815 44 A HN 0.364 nan 8.150 nan 0.000 0.449 45 E N -0.027 120.242 120.200 0.114 0.000 2.072 45 E HA -0.177 4.174 4.350 0.001 0.000 0.191 45 E C 2.104 178.736 176.600 0.053 0.000 0.985 45 E CA 1.371 57.815 56.400 0.074 0.000 0.801 45 E CB -0.351 29.387 29.700 0.063 0.000 0.750 45 E HN 0.951 nan 8.360 nan 0.000 0.452 46 E N 0.352 120.582 120.200 0.050 0.000 2.347 46 E HA -0.106 4.245 4.350 0.001 0.000 0.196 46 E C 1.883 178.478 176.600 -0.008 0.000 1.008 46 E CA 0.437 56.858 56.400 0.036 0.000 0.852 46 E CB -0.221 29.515 29.700 0.061 0.000 0.783 46 E HN 0.243 nan 8.360 nan 0.000 0.505 47 L N 0.464 121.647 121.223 -0.066 0.000 2.558 47 L HA 0.190 4.531 4.340 0.001 0.000 0.225 47 L C 1.344 178.233 176.870 0.031 0.000 1.128 47 L CA 0.429 55.182 54.840 -0.145 0.000 0.868 47 L CB -0.068 41.730 42.059 -0.435 0.000 1.006 47 L HN 0.389 nan 8.230 nan 0.000 0.454 48 G N -0.146 108.685 108.800 0.052 0.000 2.198 48 G HA2 -0.270 3.690 3.960 0.001 0.000 0.260 48 G HA3 -0.270 3.690 3.960 0.001 0.000 0.260 48 G C 0.186 175.155 174.900 0.115 0.000 1.025 48 G CA 0.165 45.317 45.100 0.086 0.000 0.769 48 G HN 0.356 nan 8.290 nan 0.000 0.507 49 c N -0.321 118.348 118.600 0.115 0.000 2.362 49 c HA 0.739 5.310 4.570 0.001 0.000 0.363 49 c C 0.445 174.598 174.090 0.106 0.000 1.220 49 c CA -0.621 55.796 56.329 0.147 0.000 2.379 49 c CB 1.393 44.029 42.510 0.209 0.000 2.351 49 c HN 0.594 nan 8.230 nan 0.000 0.582 50 E N 0.381 120.624 120.200 0.073 0.000 2.176 50 E HA 0.441 4.791 4.350 0.001 0.000 0.267 50 E C -1.021 175.555 176.600 -0.040 0.000 0.893 50 E CA -0.358 56.049 56.400 0.012 0.000 0.761 50 E CB 1.212 30.902 29.700 -0.015 0.000 1.133 50 E HN 0.368 nan 8.360 nan 0.000 0.409 51 V N 5.357 125.244 119.914 -0.046 0.000 2.470 51 V HA 0.030 4.150 4.120 0.001 0.000 0.276 51 V C 1.058 177.060 176.094 -0.154 0.000 1.040 51 V CA 0.254 62.499 62.300 -0.092 0.000 1.008 51 V CB 0.130 31.918 31.823 -0.058 0.000 0.990 51 V HN 0.718 nan 8.190 nan 0.000 0.477 52 L N 4.222 125.269 121.223 -0.292 0.000 2.056 52 L HA 0.344 4.685 4.340 0.001 0.000 0.202 52 L C 1.142 177.927 176.870 -0.143 0.000 1.086 52 L CA 1.334 55.947 54.840 -0.378 0.000 0.758 52 L CB -0.223 41.233 42.059 -1.006 0.000 0.912 52 L HN 0.719 nan 8.230 nan 0.000 0.446 53 A N -0.503 122.310 122.820 -0.010 0.000 2.430 53 A HA 0.749 5.069 4.320 0.001 0.000 0.300 53 A C -1.564 176.012 177.584 -0.015 0.000 1.124 53 A CA -0.326 51.764 52.037 0.087 0.000 0.766 53 A CB 2.054 21.202 19.000 0.248 0.000 1.328 53 A HN 0.104 nan 8.150 nan 0.000 0.424 54 L N 0.212 121.413 121.223 -0.036 0.000 2.543 54 L HA 0.651 4.992 4.340 0.001 0.000 0.265 54 L C -1.374 175.459 176.870 -0.062 0.000 0.945 54 L CA 0.137 54.925 54.840 -0.087 0.000 0.869 54 L CB 2.032 44.043 42.059 -0.078 0.000 1.294 54 L HN 0.792 nan 8.230 nan 0.000 0.405 55 E N 3.771 123.920 120.200 -0.085 0.000 2.234 55 E HA 0.704 5.054 4.350 0.001 0.000 0.266 55 E C -1.444 175.026 176.600 -0.217 0.000 0.877 55 E CA -0.731 55.612 56.400 -0.095 0.000 0.758 55 E CB 2.824 32.507 29.700 -0.029 0.000 1.170 55 E HN 0.338 nan 8.360 nan 0.000 0.415 56 V N 4.507 124.301 119.914 -0.199 0.000 2.407 56 V HA 0.495 4.615 4.120 0.001 0.000 0.291 56 V C -0.378 175.584 176.094 -0.219 0.000 1.018 56 V CA -0.423 61.732 62.300 -0.242 0.000 0.842 56 V CB 0.854 32.592 31.823 -0.142 0.000 0.996 56 V HN 0.670 nan 8.190 nan 0.000 0.426 57 M N 5.064 124.472 119.600 -0.319 0.000 2.572 57 M HA 0.431 4.912 4.480 0.001 0.000 0.299 57 M C -2.047 174.186 176.300 -0.111 0.000 1.205 57 M CA -1.805 53.380 55.300 -0.191 0.000 0.876 57 M CB 2.489 34.977 32.600 -0.187 0.000 1.728 57 M HN 0.150 nan 8.290 nan 0.000 0.458 58 P HA -0.233 nan 4.420 nan 0.000 0.219 58 P C 0.345 177.672 177.300 0.045 0.000 1.151 58 P CA 1.767 64.873 63.100 0.010 0.000 0.850 58 P CB -0.010 31.701 31.700 0.019 0.000 0.784 59 D N -3.453 116.989 120.400 0.070 0.000 2.469 59 D HA 0.005 4.645 4.640 0.001 0.000 0.215 59 D C 0.418 176.819 176.300 0.168 0.000 1.154 59 D CA -0.042 54.025 54.000 0.112 0.000 0.832 59 D CB -0.344 40.516 40.800 0.100 0.000 1.008 59 D HN 0.310 nan 8.370 nan 0.000 0.506 60 H N -1.624 117.414 119.070 -0.054 0.000 3.005 60 H HA 0.414 4.971 4.556 0.001 0.000 0.311 60 H C -1.999 173.177 175.328 -0.253 0.000 1.366 60 H CA -0.808 55.152 56.048 -0.147 0.000 1.210 60 H CB 0.081 29.759 29.762 -0.140 0.000 1.894 60 H HN -0.177 nan 8.280 nan 0.000 0.520 61 I N 1.967 122.198 120.570 -0.567 0.000 2.460 61 I HA 0.262 4.433 4.170 0.001 0.000 0.298 61 I C 0.100 176.005 176.117 -0.354 0.000 0.989 61 I CA -0.264 60.589 61.300 -0.745 0.000 1.173 61 I CB 1.244 38.377 38.000 -1.446 0.000 1.338 61 I HN 0.642 nan 8.210 nan 0.000 0.456 62 H N 6.827 125.707 119.070 -0.317 0.000 2.991 62 H HA 0.418 4.975 4.556 0.001 0.000 0.304 62 H C -1.785 173.530 175.328 -0.021 0.000 1.040 62 H CA -0.896 55.115 56.048 -0.061 0.000 1.410 62 H CB 1.311 31.110 29.762 0.062 0.000 1.529 62 H HN 0.488 nan 8.280 nan 0.000 0.509 63 L N 6.665 127.819 121.223 -0.113 0.000 2.277 63 L HA 0.311 4.652 4.340 0.001 0.000 0.284 63 L C -1.713 175.174 176.870 0.029 0.000 1.028 63 L CA -0.528 54.246 54.840 -0.110 0.000 0.835 63 L CB 0.449 42.450 42.059 -0.096 0.000 1.215 63 L HN 0.421 nan 8.230 nan 0.000 0.425 64 F N 7.040 126.807 119.950 -0.305 0.000 2.385 64 F HA 0.673 5.200 4.527 0.001 0.000 0.360 64 F C -0.538 175.168 175.800 -0.157 0.000 1.122 64 F CA -0.945 56.891 58.000 -0.273 0.000 1.090 64 F CB 1.092 39.903 39.000 -0.314 0.000 1.150 64 F HN 0.330 nan 8.300 nan 0.000 0.472 65 V N 3.688 123.551 119.914 -0.086 0.000 3.114 65 V HA 0.543 4.664 4.120 0.001 0.000 0.308 65 V C -1.052 174.973 176.094 -0.115 0.000 1.168 65 V CA -1.101 61.137 62.300 -0.105 0.000 1.015 65 V CB 1.881 33.783 31.823 0.131 0.000 1.050 65 V HN 0.767 nan 8.190 nan 0.000 0.433 66 N N 0.788 119.434 118.700 -0.090 0.000 2.408 66 N HA 0.567 5.308 4.740 0.001 0.000 0.280 66 N C -1.365 174.248 175.510 0.172 0.000 1.002 66 N CA -0.070 52.967 53.050 -0.022 0.000 0.907 66 N CB 1.769 40.206 38.487 -0.084 0.000 1.161 66 N HN 0.904 nan 8.380 nan 0.000 0.488 67 c N 3.009 121.785 118.600 0.292 0.000 2.802 67 c HA 0.592 5.163 4.570 0.001 0.000 0.307 67 c C -2.343 171.883 174.090 0.227 0.000 1.222 67 c CA -1.066 55.472 56.329 0.349 0.000 1.580 67 c CB 2.012 44.810 42.510 0.480 0.000 2.119 67 c HN 0.618 nan 8.230 nan 0.000 0.479 68 P HA 0.185 nan 4.420 nan 0.000 0.272 68 P C -2.033 175.107 177.300 -0.267 0.000 1.223 68 P CA -0.957 61.927 63.100 -0.360 0.000 0.784 68 P CB 0.143 31.710 31.700 -0.222 0.000 0.923 69 P HA -0.062 nan 4.420 nan 0.000 0.244 69 P C 0.673 177.864 177.300 -0.183 0.000 1.211 69 P CA 0.794 63.777 63.100 -0.194 0.000 0.760 69 P CB -0.028 31.555 31.700 -0.196 0.000 0.961 70 R N -1.920 118.373 120.500 -0.346 0.000 2.276 70 R HA 0.062 4.402 4.340 0.001 0.000 0.196 70 R C -0.111 175.923 176.300 -0.443 0.000 0.961 70 R CA 0.119 55.950 56.100 -0.449 0.000 1.024 70 R CB -0.408 29.517 30.300 -0.624 0.000 0.940 70 R HN 0.048 nan 8.270 nan 0.000 0.480 71 Y N 1.434 121.643 120.300 -0.151 0.000 2.331 71 Y HA 0.506 5.057 4.550 0.001 0.000 0.338 71 Y C 0.264 176.119 175.900 -0.074 0.000 0.976 71 Y CA -1.740 56.255 58.100 -0.175 0.000 1.137 71 Y CB 1.507 39.890 38.460 -0.128 0.000 1.172 71 Y HN 0.091 nan 8.280 nan 0.000 0.478 72 A N 5.998 128.880 122.820 0.102 0.000 2.388 72 A HA 0.339 4.660 4.320 0.001 0.000 0.257 72 A C -1.556 176.066 177.584 0.063 0.000 1.095 72 A CA -1.298 50.790 52.037 0.086 0.000 0.791 72 A CB 0.263 19.315 19.000 0.087 0.000 1.029 72 A HN 0.608 nan 8.150 nan 0.000 0.489 73 P HA -0.289 nan 4.420 nan 0.000 0.219 73 P C 1.918 179.254 177.300 0.060 0.000 1.158 73 P CA 2.420 65.511 63.100 -0.015 0.000 0.895 73 P CB 0.129 31.844 31.700 0.026 0.000 0.792 74 S N -2.075 113.668 115.700 0.072 0.000 2.382 74 S HA -0.235 4.236 4.470 0.001 0.000 0.228 74 S C 2.075 176.599 174.600 -0.127 0.000 1.027 74 S CA 0.985 59.180 58.200 -0.007 0.000 0.991 74 S CB -1.359 61.929 63.200 0.146 0.000 0.823 74 S HN 0.155 nan 8.310 nan 0.000 0.469 75 Y N 1.457 121.683 120.300 -0.125 0.000 2.224 75 Y HA 0.013 4.563 4.550 0.001 0.000 0.289 75 Y C 1.867 177.608 175.900 -0.265 0.000 1.146 75 Y CA 1.761 59.778 58.100 -0.138 0.000 1.182 75 Y CB -0.204 38.226 38.460 -0.051 0.000 0.983 75 Y HN 0.282 nan 8.280 nan 0.000 0.524 76 L N -0.583 120.525 121.223 -0.192 0.000 2.095 76 L HA -0.063 4.278 4.340 0.001 0.000 0.204 76 L C 2.824 179.306 176.870 -0.645 0.000 1.080 76 L CA 0.908 55.491 54.840 -0.430 0.000 0.759 76 L CB -0.946 40.964 42.059 -0.248 0.000 0.914 76 L HN 0.253 nan 8.230 nan 0.000 0.439 77 A N 0.602 122.922 122.820 -0.833 0.000 1.892 77 A HA -0.244 4.077 4.320 0.001 0.000 0.218 77 A C 2.082 179.170 177.584 -0.826 0.000 1.188 77 A CA 2.123 53.525 52.037 -1.059 0.000 0.631 77 A CB -0.674 17.503 19.000 -1.372 0.000 0.822 77 A HN 0.474 nan 8.150 nan 0.000 0.447 78 N N -1.560 116.736 118.700 -0.674 0.000 2.120 78 N HA -0.178 4.563 4.740 0.001 0.000 0.188 78 N C 1.645 176.831 175.510 -0.540 0.000 1.024 78 N CA 1.715 54.445 53.050 -0.534 0.000 0.852 78 N CB -0.625 37.609 38.487 -0.421 0.000 1.003 78 N HN 0.674 nan 8.380 nan 0.000 0.424 79 Y N 0.856 120.702 120.300 -0.756 0.000 2.145 79 Y HA -0.199 4.352 4.550 0.001 0.000 0.286 79 Y C 1.955 177.473 175.900 -0.636 0.000 1.145 79 Y CA 1.612 59.264 58.100 -0.747 0.000 1.148 79 Y CB -0.400 37.511 38.460 -0.916 0.000 0.981 79 Y HN -0.118 nan 8.280 nan 0.000 0.507 80 F N 0.146 119.884 119.950 -0.352 0.000 2.075 80 F HA -0.172 4.356 4.527 0.002 0.000 0.297 80 F C 2.364 177.897 175.800 -0.445 0.000 1.113 80 F CA 1.724 59.523 58.000 -0.335 0.000 1.218 80 F CB -0.855 37.957 39.000 -0.312 0.000 0.984 80 F HN -0.156 nan 8.300 nan 0.000 0.472 81 K N 0.290 120.295 120.400 -0.659 0.000 1.991 81 K HA -0.147 4.173 4.320 0.001 0.000 0.212 81 K C 2.470 179.014 176.600 -0.093 0.000 1.049 81 K CA 1.462 57.289 56.287 -0.767 0.000 0.932 81 K CB -1.131 30.718 32.500 -1.085 0.000 0.717 81 K HN 0.360 nan 8.250 nan 0.000 0.441 82 G N 2.021 110.685 108.800 -0.226 0.000 2.514 82 G HA2 -0.277 3.684 3.960 0.001 0.000 0.217 82 G HA3 -0.277 3.684 3.960 0.001 0.000 0.217 82 G C 1.377 176.186 174.900 -0.151 0.000 1.198 82 G CA 0.959 45.958 45.100 -0.168 0.000 0.780 82 G HN 0.169 nan 8.290 nan 0.000 0.565 83 K N 1.004 121.224 120.400 -0.300 0.000 2.167 83 K HA -0.008 4.313 4.320 0.001 0.000 0.203 83 K C 2.940 179.499 176.600 -0.068 0.000 1.052 83 K CA 1.290 57.414 56.287 -0.271 0.000 0.956 83 K CB -0.366 31.813 32.500 -0.535 0.000 0.735 83 K HN 0.504 nan 8.250 nan 0.000 0.451 84 S N 1.245 116.969 115.700 0.040 0.000 2.387 84 S HA -0.021 4.449 4.470 0.001 0.000 0.226 84 S C 2.363 177.111 174.600 0.247 0.000 1.026 84 S CA 0.859 59.166 58.200 0.179 0.000 0.972 84 S CB -0.182 63.199 63.200 0.301 0.000 0.814 84 S HN 0.233 nan 8.310 nan 0.000 0.477 85 A N 2.601 125.609 122.820 0.314 0.000 1.873 85 A HA -0.106 4.214 4.320 0.001 0.000 0.218 85 A C 2.398 179.999 177.584 0.028 0.000 1.193 85 A CA 1.661 53.746 52.037 0.080 0.000 0.629 85 A CB -0.887 18.122 19.000 0.015 0.000 0.826 85 A HN 0.564 nan 8.150 nan 0.000 0.447 86 R N -1.152 119.363 120.500 0.026 0.000 2.159 86 R HA -0.090 4.251 4.340 0.001 0.000 0.237 86 R C 1.885 178.222 176.300 0.061 0.000 1.131 86 R CA 1.433 57.541 56.100 0.014 0.000 0.982 86 R CB -0.334 29.951 30.300 -0.024 0.000 0.868 86 R HN 0.569 nan 8.270 nan 0.000 0.453 87 L N -0.815 120.471 121.223 0.105 0.000 2.200 87 L HA 0.003 4.343 4.340 0.001 0.000 0.200 87 L C 2.080 179.170 176.870 0.367 0.000 1.072 87 L CA 0.495 55.449 54.840 0.191 0.000 0.787 87 L CB -0.138 42.007 42.059 0.144 0.000 0.957 87 L HN 0.056 nan 8.230 nan 0.000 0.459 88 I N -0.002 120.782 120.570 0.357 0.000 2.163 88 I HA -0.329 3.842 4.170 0.001 0.000 0.243 88 I C 2.299 178.602 176.117 0.311 0.000 1.085 88 I CA 1.550 63.119 61.300 0.448 0.000 1.347 88 I CB -0.273 37.863 38.000 0.226 0.000 1.044 88 I HN 0.183 nan 8.210 nan 0.000 0.408 89 L N 0.378 121.687 121.223 0.143 0.000 2.201 89 L HA -0.194 4.146 4.340 0.001 0.000 0.212 89 L C 2.513 179.445 176.870 0.105 0.000 1.105 89 L CA 0.969 55.864 54.840 0.092 0.000 0.775 89 L CB -0.499 41.563 42.059 0.006 0.000 0.913 89 L HN 0.213 nan 8.230 nan 0.000 0.440 90 K N 1.077 121.547 120.400 0.116 0.000 2.025 90 K HA -0.210 4.111 4.320 0.001 0.000 0.207 90 K C 2.105 178.725 176.600 0.034 0.000 1.049 90 K CA 1.560 57.890 56.287 0.072 0.000 0.933 90 K CB -0.055 32.491 32.500 0.078 0.000 0.714 90 K HN 0.007 nan 8.250 nan 0.000 0.438 91 K N -0.939 119.494 120.400 0.055 0.000 2.025 91 K HA -0.037 4.284 4.320 0.001 0.000 0.207 91 K C -0.316 176.106 176.600 -0.298 0.000 1.049 91 K CA 0.970 57.130 56.287 -0.211 0.000 0.933 91 K CB -0.009 32.141 32.500 -0.584 0.000 0.714 91 K HN 0.062 nan 8.250 nan 0.000 0.438 92 F N 1.980 121.867 119.950 -0.105 0.000 2.384 92 F HA 0.232 4.760 4.527 0.001 0.000 0.359 92 F C 0.966 176.736 175.800 -0.050 0.000 1.143 92 F CA -0.642 57.313 58.000 -0.074 0.000 1.216 92 F CB 1.126 40.094 39.000 -0.054 0.000 1.512 92 F HN -0.001 nan 8.300 nan 0.000 0.573 93 Q N 1.571 121.389 119.800 0.030 0.000 2.224 93 Q HA -0.131 4.210 4.340 0.001 0.000 0.203 93 Q C 1.805 177.820 176.000 0.024 0.000 0.970 93 Q CA 1.196 57.008 55.803 0.014 0.000 0.865 93 Q CB 0.106 28.828 28.738 -0.026 0.000 0.922 93 Q HN 0.634 nan 8.270 nan 0.000 0.445 94 E N 0.791 121.013 120.200 0.036 0.000 2.076 94 E HA -0.114 4.237 4.350 0.001 0.000 0.190 94 E C 2.133 178.755 176.600 0.037 0.000 0.979 94 E CA 0.258 56.675 56.400 0.029 0.000 0.807 94 E CB -0.840 28.877 29.700 0.029 0.000 0.761 94 E HN 0.263 nan 8.360 nan 0.000 0.454 95 L N 1.064 122.330 121.223 0.072 0.000 2.013 95 L HA -0.220 4.121 4.340 0.001 0.000 0.212 95 L C 2.790 179.672 176.870 0.020 0.000 1.073 95 L CA 1.863 56.731 54.840 0.046 0.000 0.753 95 L CB -0.251 41.845 42.059 0.062 0.000 0.890 95 L HN 0.149 nan 8.230 nan 0.000 0.432 96 K N -0.357 120.061 120.400 0.029 0.000 2.113 96 K HA -0.225 4.096 4.320 0.001 0.000 0.208 96 K C 2.074 178.677 176.600 0.004 0.000 1.047 96 K CA 1.419 57.712 56.287 0.010 0.000 0.928 96 K CB 0.121 32.630 32.500 0.015 0.000 0.716 96 K HN 0.277 nan 8.250 nan 0.000 0.446 97 K N -0.119 120.283 120.400 0.003 0.000 2.137 97 K HA -0.000 4.321 4.320 0.001 0.000 0.202 97 K C 2.110 178.701 176.600 -0.016 0.000 1.052 97 K CA 1.120 57.404 56.287 -0.005 0.000 0.961 97 K CB 0.045 32.541 32.500 -0.006 0.000 0.741 97 K HN 0.109 nan 8.250 nan 0.000 0.452 98 S N 0.562 116.250 115.700 -0.020 0.000 2.400 98 S HA -0.125 4.346 4.470 0.001 0.000 0.232 98 S C 1.902 176.460 174.600 -0.070 0.000 1.025 98 S CA 1.776 59.946 58.200 -0.049 0.000 0.993 98 S CB -0.185 62.990 63.200 -0.042 0.000 0.808 98 S HN 0.321 nan 8.310 nan 0.000 0.478 99 T N 0.730 115.278 114.554 -0.010 0.000 3.040 99 T HA 0.162 4.513 4.350 0.001 0.000 0.266 99 T C -0.338 174.410 174.700 0.080 0.000 1.005 99 T CA -0.306 61.838 62.100 0.073 0.000 0.906 99 T CB -0.472 68.479 68.868 0.138 0.000 1.082 99 T HN 0.259 nan 8.240 nan 0.000 0.531 100 N N 1.482 120.197 118.700 0.027 0.000 2.714 100 N HA -0.161 4.579 4.740 0.001 0.000 0.253 100 N C 0.789 176.310 175.510 0.018 0.000 1.024 100 N CA 1.218 54.281 53.050 0.020 0.000 0.726 100 N CB -1.803 36.698 38.487 0.023 0.000 0.908 100 N HN 0.768 nan 8.380 nan 0.000 0.542 101 G N -0.750 108.052 108.800 0.002 0.000 2.221 101 G HA2 -0.348 3.612 3.960 0.001 0.000 0.265 101 G HA3 -0.348 3.612 3.960 0.001 0.000 0.265 101 G C -0.076 174.804 174.900 -0.034 0.000 1.041 101 G CA 0.819 45.908 45.100 -0.018 0.000 0.807 101 G HN 0.575 nan 8.290 nan 0.000 0.502 102 K N -0.325 120.057 120.400 -0.029 0.000 2.646 102 K HA 0.486 4.807 4.320 0.001 0.000 0.210 102 K C 1.400 177.916 176.600 -0.139 0.000 1.020 102 K CA -0.716 55.535 56.287 -0.060 0.000 1.040 102 K CB 0.887 33.389 32.500 0.003 0.000 1.253 102 K HN 0.138 nan 8.250 nan 0.000 0.532 103 L N 0.396 121.410 121.223 -0.349 0.000 2.027 103 L HA -0.001 4.339 4.340 0.001 0.000 0.206 103 L C 0.268 176.855 176.870 -0.471 0.000 1.074 103 L CA 1.521 55.981 54.840 -0.633 0.000 0.745 103 L CB 0.115 41.388 42.059 -1.309 0.000 0.898 103 L HN 0.467 nan 8.230 nan 0.000 0.433 104 W N -2.355 118.972 121.300 0.045 0.000 2.671 104 W HA 0.404 5.065 4.660 0.002 0.000 0.360 104 W C 0.632 177.152 176.519 0.001 0.000 1.128 104 W CA -0.897 56.492 57.345 0.073 0.000 1.184 104 W CB 0.539 30.060 29.460 0.101 0.000 1.415 104 W HN -0.414 nan 8.180 nan 0.000 0.604 105 T N 0.861 115.603 114.554 0.314 0.000 2.833 105 T HA 0.136 4.487 4.350 0.001 0.000 0.312 105 T C 1.227 176.017 174.700 0.150 0.000 1.085 105 T CA -0.309 61.884 62.100 0.156 0.000 0.955 105 T CB 0.491 69.432 68.868 0.121 0.000 1.353 105 T HN 0.528 nan 8.240 nan 0.000 0.544 106 R N 0.438 120.999 120.500 0.101 0.000 2.437 106 R HA 0.294 4.635 4.340 0.001 0.000 0.257 106 R C 0.830 177.197 176.300 0.112 0.000 0.927 106 R CA -0.181 55.971 56.100 0.088 0.000 1.078 106 R CB -0.919 29.415 30.300 0.057 0.000 1.161 106 R HN 0.329 nan 8.270 nan 0.000 0.529 107 S N 0.725 116.495 115.700 0.116 0.000 2.646 107 S HA 0.581 5.051 4.470 0.001 0.000 0.276 107 S C -0.900 173.837 174.600 0.228 0.000 1.222 107 S CA -0.564 57.695 58.200 0.099 0.000 1.014 107 S CB 0.473 63.713 63.200 0.066 0.000 0.991 107 S HN 0.341 nan 8.310 nan 0.000 0.533 108 Y N 0.864 121.250 120.300 0.142 0.000 2.609 108 Y HA 0.741 5.292 4.550 0.001 0.000 0.336 108 Y C -1.560 174.526 175.900 0.310 0.000 1.129 108 Y CA -1.702 56.541 58.100 0.239 0.000 1.040 108 Y CB 0.523 39.074 38.460 0.152 0.000 1.310 108 Y HN 0.592 nan 8.280 nan 0.000 0.460 109 F N 2.883 123.066 119.950 0.389 0.000 2.522 109 F HA 0.821 5.348 4.527 0.001 0.000 0.324 109 F C -1.711 174.345 175.800 0.427 0.000 1.077 109 F CA -1.379 56.775 58.000 0.256 0.000 0.944 109 F CB 1.986 41.077 39.000 0.151 0.000 1.175 109 F HN 0.672 nan 8.300 nan 0.000 0.468 110 V N 4.735 124.359 119.914 -0.484 0.000 2.697 110 V HA 0.620 4.740 4.120 0.001 0.000 0.300 110 V C -1.826 173.924 176.094 -0.574 0.000 1.115 110 V CA 0.025 62.119 62.300 -0.345 0.000 0.912 110 V CB 1.544 33.414 31.823 0.078 0.000 1.024 110 V HN 1.006 nan 8.190 nan 0.000 0.431 111 S N 4.249 119.712 115.700 -0.396 0.000 2.547 111 S HA 0.789 5.259 4.470 0.001 0.000 0.281 111 S C -0.215 174.401 174.600 0.028 0.000 1.118 111 S CA 0.122 58.202 58.200 -0.200 0.000 0.947 111 S CB 1.826 64.940 63.200 -0.143 0.000 1.053 111 S HN 1.369 nan 8.310 nan 0.000 0.482 112 T N 1.189 115.767 114.554 0.039 0.000 2.913 112 T HA 0.690 5.041 4.350 0.001 0.000 0.287 112 T C 0.050 174.792 174.700 0.070 0.000 1.008 112 T CA -0.586 61.542 62.100 0.046 0.000 1.067 112 T CB 1.422 70.304 68.868 0.024 0.000 0.996 112 T HN 0.432 nan 8.240 nan 0.000 0.513 113 S N 0.317 116.043 115.700 0.044 0.000 2.536 113 S HA 0.843 5.314 4.470 0.001 0.000 0.287 113 S C -0.161 174.463 174.600 0.040 0.000 1.101 113 S CA 0.351 58.612 58.200 0.102 0.000 0.950 113 S CB 0.864 64.205 63.200 0.236 0.000 1.056 113 S HN 1.786 nan 8.310 nan 0.000 0.481 114 G N 2.982 111.811 108.800 0.049 0.000 2.359 114 G HA2 0.203 4.164 3.960 0.001 0.000 0.303 114 G HA3 0.203 4.164 3.960 0.001 0.000 0.303 114 G C -1.929 172.986 174.900 0.024 0.000 1.293 114 G CA -0.924 44.185 45.100 0.015 0.000 0.964 114 G HN 0.815 nan 8.290 nan 0.000 0.531 115 N N -2.101 116.615 118.700 0.026 0.000 2.396 115 N HA 0.655 5.396 4.740 0.001 0.000 0.275 115 N C -1.311 174.236 175.510 0.062 0.000 1.218 115 N CA -0.478 52.595 53.050 0.038 0.000 0.812 115 N CB 2.893 41.401 38.487 0.035 0.000 1.592 115 N HN 0.534 nan 8.380 nan 0.000 0.480 116 V N 1.774 121.720 119.914 0.053 0.000 2.419 116 V HA 0.401 4.522 4.120 0.001 0.000 0.287 116 V C -0.505 175.612 176.094 0.038 0.000 1.017 116 V CA -0.738 61.598 62.300 0.059 0.000 0.844 116 V CB 1.136 32.986 31.823 0.045 0.000 1.011 116 V HN 0.836 nan 8.190 nan 0.000 0.429 117 S N 2.752 118.477 115.700 0.041 0.000 2.565 117 S HA 0.190 4.661 4.470 0.001 0.000 0.274 117 S C 1.462 176.070 174.600 0.014 0.000 1.309 117 S CA 0.091 58.306 58.200 0.026 0.000 1.043 117 S CB 1.482 64.700 63.200 0.030 0.000 0.939 117 S HN 0.994 nan 8.310 nan 0.000 0.504 118 S N 1.304 117.010 115.700 0.010 0.000 2.440 118 S HA -0.245 4.226 4.470 0.001 0.000 0.238 118 S C 1.500 176.101 174.600 0.003 0.000 1.010 118 S CA 1.132 59.335 58.200 0.005 0.000 0.972 118 S CB -0.846 62.357 63.200 0.005 0.000 0.774 118 S HN 0.954 nan 8.310 nan 0.000 0.501 119 E N 0.398 120.602 120.200 0.006 0.000 2.216 119 E HA -0.053 4.298 4.350 0.001 0.000 0.192 119 E C 1.931 178.530 176.600 -0.002 0.000 0.988 119 E CA 1.213 57.615 56.400 0.004 0.000 0.834 119 E CB -0.863 28.843 29.700 0.010 0.000 0.772 119 E HN 0.400 nan 8.360 nan 0.000 0.479 120 T N 0.756 115.307 114.554 -0.005 0.000 2.821 120 T HA -0.026 4.324 4.350 0.001 0.000 0.267 120 T C 1.729 176.394 174.700 -0.058 0.000 1.046 120 T CA 1.197 63.275 62.100 -0.037 0.000 1.139 120 T CB -0.180 68.678 68.868 -0.016 0.000 0.871 120 T HN 0.184 nan 8.240 nan 0.000 0.454 121 I N 0.084 120.638 120.570 -0.027 0.000 2.277 121 I HA -0.038 4.132 4.170 0.001 0.000 0.243 121 I C 2.552 178.688 176.117 0.030 0.000 1.094 121 I CA 0.910 62.212 61.300 0.004 0.000 1.393 121 I CB -0.237 37.763 38.000 0.001 0.000 1.078 121 I HN 0.037 nan 8.210 nan 0.000 0.417 122 K N 1.416 121.816 120.400 0.001 0.000 2.074 122 K HA -0.228 4.093 4.320 0.001 0.000 0.209 122 K C 2.070 178.650 176.600 -0.033 0.000 1.048 122 K CA 1.561 57.838 56.287 -0.016 0.000 0.926 122 K CB -0.243 32.250 32.500 -0.011 0.000 0.713 122 K HN 0.104 nan 8.250 nan 0.000 0.444 123 K N -0.939 119.448 120.400 -0.021 0.000 2.032 123 K HA -0.217 4.104 4.320 0.001 0.000 0.209 123 K C 2.195 178.761 176.600 -0.055 0.000 1.048 123 K CA 1.702 57.969 56.287 -0.032 0.000 0.927 123 K CB -0.337 32.149 32.500 -0.023 0.000 0.712 123 K HN 0.214 nan 8.250 nan 0.000 0.441 124 Y N 1.431 121.641 120.300 -0.149 0.000 2.181 124 Y HA -0.199 4.351 4.550 0.001 0.000 0.288 124 Y C 1.755 177.549 175.900 -0.177 0.000 1.146 124 Y CA 1.498 59.497 58.100 -0.168 0.000 1.164 124 Y CB -0.164 38.184 38.460 -0.187 0.000 0.982 124 Y HN 0.024 nan 8.280 nan 0.000 0.515 125 I N 0.196 120.630 120.570 -0.227 0.000 2.076 125 I HA -0.279 3.892 4.170 0.001 0.000 0.237 125 I C 1.907 177.706 176.117 -0.530 0.000 1.059 125 I CA 1.804 62.897 61.300 -0.345 0.000 1.317 125 I CB -0.322 37.576 38.000 -0.171 0.000 1.037 125 I HN 0.154 nan 8.210 nan 0.000 0.398 126 E N 0.170 120.119 120.200 -0.419 0.000 2.479 126 E HA -0.101 4.249 4.350 0.001 0.000 0.193 126 E C 1.640 177.953 176.600 -0.478 0.000 1.049 126 E CA 0.163 56.217 56.400 -0.576 0.000 0.870 126 E CB 0.007 29.571 29.700 -0.226 0.000 0.944 126 E HN 0.498 nan 8.360 nan 0.000 0.492 127 E N 0.655 120.649 120.200 -0.343 0.000 2.204 127 E HA -0.119 4.231 4.350 0.001 0.000 0.195 127 E C 0.189 176.591 176.600 -0.330 0.000 0.990 127 E CA 0.533 56.796 56.400 -0.229 0.000 0.821 127 E CB 0.326 29.915 29.700 -0.186 0.000 0.750 127 E HN 0.056 nan 8.360 nan 0.000 0.477 128 Q N 0.303 119.745 119.800 -0.598 0.000 2.344 128 Q HA 0.121 4.461 4.340 0.001 0.000 0.253 128 Q C -1.274 174.370 176.000 -0.592 0.000 1.050 128 Q CA 0.442 55.921 55.803 -0.540 0.000 0.912 128 Q CB 0.382 28.739 28.738 -0.635 0.000 1.258 128 Q HN 0.222 nan 8.270 nan 0.000 0.443 129 W N 0.000 121.239 121.300 -0.102 0.000 2.388 129 W HA 0.000 4.661 4.660 0.001 0.000 0.303 129 W CA 0.000 57.305 57.345 -0.067 0.000 1.226 129 W CB 0.000 29.425 29.460 -0.058 0.000 1.126 129 W HN 0.000 nan 8.180 nan 0.000 0.535