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_B DATA FIRST_RESID 1 DATA SEQUENCE MEYKSTRHAK YLCNYHFVWI PKYRRKVLTG EVAEYTKEVL RTIAEELGcE DATA SEQUENCE VLALEVMPDH IHLFVNcPPR YAPSYLANYF KGKSARLILK KFQELKKSTN DATA SEQUENCE GKLWTRSYFV STSGNVSSET IKKYIEEQWA K 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 0.000 176.182 176.300 -0.197 0.000 1.140 1 M CA 0.000 55.194 55.300 -0.178 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 E N 0.318 120.361 120.200 -0.262 0.000 2.133 2 E HA 0.618 4.975 4.350 0.011 0.000 0.274 2 E C -1.361 175.052 176.600 -0.312 0.000 0.930 2 E CA -0.167 56.136 56.400 -0.161 0.000 0.770 2 E CB 1.056 30.694 29.700 -0.104 0.000 1.104 2 E HN 0.277 nan 8.360 nan 0.000 0.403 3 Y N 2.304 122.531 120.300 -0.122 0.000 2.376 3 Y HA 0.479 5.036 4.550 0.012 0.000 0.325 3 Y C 0.228 175.974 175.900 -0.257 0.000 1.199 3 Y CA -0.446 57.535 58.100 -0.199 0.000 1.206 3 Y CB 1.244 39.620 38.460 -0.140 0.000 1.229 3 Y HN 0.311 nan 8.280 nan 0.000 0.480 4 K N 0.267 120.467 120.400 -0.334 0.000 2.395 4 K HA 0.735 5.061 4.320 0.011 0.000 0.245 4 K C -1.343 175.097 176.600 -0.266 0.000 1.017 4 K CA -0.998 55.072 56.287 -0.362 0.000 0.852 4 K CB 2.041 34.230 32.500 -0.519 0.000 1.311 4 K HN 0.556 nan 8.250 nan 0.000 0.452 5 S N -0.990 114.700 115.700 -0.016 0.000 2.672 5 S HA 0.486 4.962 4.470 0.011 0.000 0.291 5 S C -0.255 174.449 174.600 0.172 0.000 1.145 5 S CA -0.888 57.389 58.200 0.127 0.000 1.013 5 S CB 1.045 64.297 63.200 0.086 0.000 1.017 5 S HN 0.639 nan 8.310 nan 0.000 0.487 6 T N 0.660 115.331 114.554 0.196 0.000 2.852 6 T HA 0.478 4.835 4.350 0.011 0.000 0.281 6 T C 1.405 176.063 174.700 -0.070 0.000 0.993 6 T CA -0.802 61.314 62.100 0.026 0.000 0.933 6 T CB 0.482 69.296 68.868 -0.089 0.000 1.187 6 T HN 0.403 nan 8.240 nan 0.000 0.559 7 R N 1.257 121.632 120.500 -0.207 0.000 2.133 7 R HA -0.145 4.201 4.340 0.011 0.000 0.245 7 R C 1.497 177.689 176.300 -0.180 0.000 1.137 7 R CA 2.118 58.065 56.100 -0.255 0.000 0.947 7 R CB -1.193 28.870 30.300 -0.395 0.000 0.865 7 R HN 0.910 nan 8.270 nan 0.000 0.437 8 H N -2.661 116.424 119.070 0.026 0.000 2.562 8 H HA 0.687 5.250 4.556 0.011 0.000 0.249 8 H C -0.412 174.952 175.328 0.059 0.000 1.195 8 H CA -0.067 56.005 56.048 0.040 0.000 0.938 8 H CB 0.204 29.978 29.762 0.020 0.000 1.891 8 H HN 0.130 nan 8.280 nan 0.000 0.595 9 A N 1.304 124.171 122.820 0.078 0.000 2.549 9 A HA 0.558 4.884 4.320 0.011 0.000 0.297 9 A C -1.030 176.657 177.584 0.171 0.000 1.061 9 A CA -0.951 51.151 52.037 0.108 0.000 0.690 9 A CB 2.704 21.733 19.000 0.049 0.000 1.287 9 A HN 0.235 nan 8.150 nan 0.000 0.402 10 K N 1.027 121.509 120.400 0.135 0.000 2.323 10 K HA 0.715 5.041 4.320 0.011 0.000 0.259 10 K C -1.296 175.388 176.600 0.140 0.000 0.947 10 K CA -0.381 55.979 56.287 0.122 0.000 0.819 10 K CB 0.905 33.455 32.500 0.083 0.000 1.109 10 K HN 1.034 nan 8.250 nan 0.000 0.429 11 Y N 1.908 122.254 120.300 0.076 0.000 2.597 11 Y HA 0.736 5.293 4.550 0.011 0.000 0.340 11 Y C -2.193 173.753 175.900 0.077 0.000 1.097 11 Y CA -1.567 56.571 58.100 0.064 0.000 1.037 11 Y CB 1.430 39.893 38.460 0.006 0.000 1.305 11 Y HN 0.433 nan 8.280 nan 0.000 0.463 12 L N 2.484 123.773 121.223 0.110 0.000 2.541 12 L HA 0.718 5.064 4.340 0.011 0.000 0.266 12 L C -2.059 174.808 176.870 -0.006 0.000 0.966 12 L CA -0.283 54.486 54.840 -0.119 0.000 0.871 12 L CB 1.682 43.454 42.059 -0.478 0.000 1.232 12 L HN 0.949 nan 8.230 nan 0.000 0.408 13 C N 3.773 123.088 119.300 0.025 0.000 2.814 13 C HA 0.548 5.014 4.460 0.011 0.000 0.269 13 C C -0.294 174.441 174.990 -0.424 0.000 1.090 13 C CA -0.761 58.144 59.018 -0.189 0.000 1.492 13 C CB -0.289 27.495 27.740 0.073 0.000 1.825 13 C HN 0.770 nan 8.230 nan 0.000 0.442 14 N N 1.969 120.389 118.700 -0.467 0.000 2.426 14 N HA 0.547 5.294 4.740 0.011 0.000 0.275 14 N C -1.159 174.125 175.510 -0.377 0.000 1.019 14 N CA -0.062 52.795 53.050 -0.322 0.000 0.941 14 N CB 0.644 39.101 38.487 -0.049 0.000 1.123 14 N HN 0.542 nan 8.380 nan 0.000 0.486 15 Y N 0.601 120.927 120.300 0.044 0.000 2.391 15 Y HA 0.307 4.863 4.550 0.010 0.000 0.341 15 Y C 0.182 176.102 175.900 0.032 0.000 0.965 15 Y CA -0.893 57.188 58.100 -0.031 0.000 1.067 15 Y CB 1.273 39.635 38.460 -0.164 0.000 1.199 15 Y HN 0.372 nan 8.280 nan 0.000 0.450 16 H N 3.940 123.159 119.070 0.249 0.000 2.668 16 H HA 0.279 4.841 4.556 0.010 0.000 0.303 16 H C -1.255 174.112 175.328 0.065 0.000 1.074 16 H CA -0.158 56.076 56.048 0.309 0.000 1.406 16 H CB 0.762 30.694 29.762 0.283 0.000 1.442 16 H HN 0.567 nan 8.280 nan 0.000 0.482 17 F N 2.224 122.435 119.950 0.435 0.000 2.467 17 F HA 0.335 4.868 4.527 0.009 0.000 0.336 17 F C -0.156 175.925 175.800 0.468 0.000 1.123 17 F CA -0.750 57.497 58.000 0.411 0.000 0.964 17 F CB 1.678 40.845 39.000 0.278 0.000 1.136 17 F HN 0.136 nan 8.300 nan 0.000 0.447 18 V N 2.839 123.227 119.914 0.790 0.000 2.789 18 V HA 0.561 4.687 4.120 0.011 0.000 0.311 18 V C -1.291 175.176 176.094 0.621 0.000 1.073 18 V CA -0.986 61.622 62.300 0.513 0.000 0.921 18 V CB 1.875 33.939 31.823 0.402 0.000 1.009 18 V HN 0.826 nan 8.190 nan 0.000 0.426 19 W N 4.579 125.981 121.300 0.170 0.000 3.074 19 W HA 0.862 5.529 4.660 0.011 0.000 0.332 19 W C -1.384 175.191 176.519 0.094 0.000 1.253 19 W CA -1.238 56.168 57.345 0.102 0.000 1.180 19 W CB 0.960 30.416 29.460 -0.007 0.000 1.445 19 W HN 0.702 nan 8.180 nan 0.000 0.573 20 I N -0.275 120.467 120.570 0.286 0.000 2.947 20 I HA 0.863 5.039 4.170 0.011 0.000 0.314 20 I C -2.521 173.883 176.117 0.479 0.000 1.028 20 I CA -2.780 58.666 61.300 0.243 0.000 1.077 20 I CB 1.892 40.002 38.000 0.184 0.000 1.274 20 I HN 0.138 nan 8.210 nan 0.000 0.485 21 P HA 0.307 nan 4.420 nan 0.000 0.282 21 P C -0.425 176.999 177.300 0.207 0.000 1.259 21 P CA -0.637 62.756 63.100 0.489 0.000 0.826 21 P CB 0.983 32.919 31.700 0.393 0.000 1.064 22 K N 0.311 120.742 120.400 0.051 0.000 2.362 22 K HA -0.007 4.320 4.320 0.011 0.000 0.200 22 K C 0.075 176.381 176.600 -0.491 0.000 1.046 22 K CA 1.023 57.160 56.287 -0.249 0.000 0.952 22 K CB -0.249 32.005 32.500 -0.411 0.000 0.753 22 K HN 0.564 nan 8.250 nan 0.000 0.466 23 Y N -0.775 119.568 120.300 0.071 0.000 2.524 23 Y HA 0.382 4.938 4.550 0.010 0.000 0.344 23 Y C 0.941 176.873 175.900 0.053 0.000 1.012 23 Y CA -0.890 57.236 58.100 0.042 0.000 1.068 23 Y CB 1.958 40.423 38.460 0.009 0.000 1.249 23 Y HN -0.286 nan 8.280 nan 0.000 0.468 24 R N 1.105 121.724 120.500 0.197 0.000 2.582 24 R HA 0.196 4.543 4.340 0.011 0.000 0.453 24 R C 0.530 176.884 176.300 0.089 0.000 0.969 24 R CA -0.144 56.031 56.100 0.124 0.000 1.113 24 R CB 0.291 30.651 30.300 0.099 0.000 1.507 24 R HN 0.686 nan 8.270 nan 0.000 0.587 25 R N 1.003 121.554 120.500 0.085 0.000 2.088 25 R HA 0.046 4.392 4.340 0.011 0.000 0.195 25 R C 0.711 177.021 176.300 0.017 0.000 1.137 25 R CA 0.808 56.933 56.100 0.041 0.000 1.057 25 R CB -0.530 29.779 30.300 0.016 0.000 0.748 25 R HN -0.025 nan 8.270 nan 0.000 0.511 26 K N 1.704 122.100 120.400 -0.006 0.000 2.478 26 K HA 0.176 4.502 4.320 0.011 0.000 0.205 26 K C 1.692 178.269 176.600 -0.038 0.000 1.033 26 K CA 0.242 56.516 56.287 -0.021 0.000 1.091 26 K CB 0.758 33.238 32.500 -0.034 0.000 0.844 26 K HN 0.133 nan 8.250 nan 0.000 0.507 27 V N -0.766 119.135 119.914 -0.022 0.000 2.220 27 V HA -0.304 3.822 4.120 0.011 0.000 0.242 27 V C 2.038 178.098 176.094 -0.056 0.000 1.041 27 V CA 1.218 63.493 62.300 -0.041 0.000 0.990 27 V CB -0.967 30.864 31.823 0.013 0.000 0.634 27 V HN 0.119 nan 8.190 nan 0.000 0.452 28 L N 0.051 121.271 121.223 -0.005 0.000 1.921 28 L HA -0.048 4.299 4.340 0.011 0.000 0.219 28 L C 1.719 178.574 176.870 -0.025 0.000 1.081 28 L CA 1.836 56.680 54.840 0.006 0.000 0.771 28 L CB -1.224 40.862 42.059 0.046 0.000 0.888 28 L HN 0.385 nan 8.230 nan 0.000 0.433 29 T N 0.213 114.755 114.554 -0.021 0.000 2.908 29 T HA 0.381 4.738 4.350 0.011 0.000 0.301 29 T C 0.262 174.940 174.700 -0.036 0.000 1.019 29 T CA 0.749 62.835 62.100 -0.023 0.000 1.152 29 T CB 0.486 69.342 68.868 -0.019 0.000 0.966 29 T HN 0.683 nan 8.240 nan 0.000 0.540 30 G N 2.296 111.079 108.800 -0.029 0.000 2.339 30 G HA2 0.037 4.003 3.960 0.011 0.000 0.275 30 G HA3 0.037 4.003 3.960 0.011 0.000 0.275 30 G C 0.485 175.377 174.900 -0.013 0.000 1.323 30 G CA 0.058 45.134 45.100 -0.039 0.000 0.927 30 G HN 0.520 nan 8.290 nan 0.000 0.486 31 E N -0.199 119.996 120.200 -0.010 0.000 2.160 31 E HA -0.120 4.236 4.350 0.011 0.000 0.195 31 E C 2.347 179.013 176.600 0.111 0.000 0.991 31 E CA 2.129 58.572 56.400 0.072 0.000 0.810 31 E CB -0.142 29.626 29.700 0.113 0.000 0.742 31 E HN 0.337 nan 8.360 nan 0.000 0.466 32 V N 1.796 121.645 119.914 -0.108 0.000 2.261 32 V HA -0.281 3.845 4.120 0.011 0.000 0.246 32 V C 2.721 178.874 176.094 0.099 0.000 1.047 32 V CA 1.938 64.149 62.300 -0.147 0.000 1.015 32 V CB -1.198 30.347 31.823 -0.464 0.000 0.642 32 V HN 0.446 nan 8.190 nan 0.000 0.446 33 A N -0.507 122.337 122.820 0.040 0.000 1.917 33 A HA -0.324 4.003 4.320 0.011 0.000 0.219 33 A C 2.228 179.868 177.584 0.093 0.000 1.182 33 A CA 2.342 54.415 52.037 0.060 0.000 0.633 33 A CB -0.604 18.406 19.000 0.017 0.000 0.819 33 A HN 0.639 nan 8.150 nan 0.000 0.448 34 E N -1.955 118.312 120.200 0.112 0.000 2.051 34 E HA -0.210 4.146 4.350 0.011 0.000 0.192 34 E C 1.909 178.617 176.600 0.180 0.000 0.991 34 E CA 1.428 57.903 56.400 0.124 0.000 0.799 34 E CB -0.294 29.480 29.700 0.124 0.000 0.748 34 E HN 0.756 nan 8.360 nan 0.000 0.449 35 Y N 1.520 121.906 120.300 0.143 0.000 2.165 35 Y HA -0.249 4.308 4.550 0.011 0.000 0.286 35 Y C 2.387 178.383 175.900 0.160 0.000 1.155 35 Y CA 1.922 60.128 58.100 0.176 0.000 1.164 35 Y CB -0.524 38.130 38.460 0.322 0.000 0.978 35 Y HN -0.030 nan 8.280 nan 0.000 0.513 36 T N 0.567 115.226 114.554 0.174 0.000 2.684 36 T HA -0.211 4.145 4.350 0.011 0.000 0.267 36 T C 1.797 176.513 174.700 0.026 0.000 1.036 36 T CA 1.991 64.160 62.100 0.116 0.000 1.148 36 T CB -0.223 68.776 68.868 0.219 0.000 0.863 36 T HN 0.303 nan 8.240 nan 0.000 0.436 37 K N 0.868 121.284 120.400 0.027 0.000 2.034 37 K HA -0.227 4.099 4.320 0.011 0.000 0.214 37 K C 2.405 178.987 176.600 -0.030 0.000 1.051 37 K CA 1.826 58.111 56.287 -0.003 0.000 0.931 37 K CB -0.214 32.291 32.500 0.009 0.000 0.715 37 K HN 0.434 nan 8.250 nan 0.000 0.446 38 E N 0.560 120.726 120.200 -0.056 0.000 2.038 38 E HA -0.199 4.158 4.350 0.011 0.000 0.195 38 E C 1.961 178.479 176.600 -0.137 0.000 1.000 38 E CA 1.913 58.258 56.400 -0.091 0.000 0.803 38 E CB 0.061 29.704 29.700 -0.096 0.000 0.750 38 E HN 0.270 nan 8.360 nan 0.000 0.448 39 V N -0.949 118.809 119.914 -0.259 0.000 2.667 39 V HA -0.127 4.000 4.120 0.011 0.000 0.252 39 V C 2.148 178.218 176.094 -0.041 0.000 1.065 39 V CA 1.219 63.392 62.300 -0.211 0.000 1.083 39 V CB -0.520 31.098 31.823 -0.343 0.000 0.692 39 V HN 0.216 nan 8.190 nan 0.000 0.468 40 L N -0.577 120.648 121.223 0.005 0.000 2.179 40 L HA 0.046 4.392 4.340 0.011 0.000 0.208 40 L C 3.064 179.986 176.870 0.087 0.000 1.096 40 L CA 1.165 56.057 54.840 0.087 0.000 0.779 40 L CB -0.439 41.650 42.059 0.050 0.000 0.922 40 L HN 0.208 nan 8.230 nan 0.000 0.443 41 R N -0.401 120.115 120.500 0.027 0.000 2.080 41 R HA -0.206 4.140 4.340 0.011 0.000 0.236 41 R C 2.403 178.735 176.300 0.054 0.000 1.137 41 R CA 2.161 58.279 56.100 0.030 0.000 0.943 41 R CB -0.913 29.390 30.300 0.005 0.000 0.846 41 R HN 0.360 nan 8.270 nan 0.000 0.431 42 T N 0.405 114.979 114.554 0.033 0.000 2.788 42 T HA -0.082 4.275 4.350 0.011 0.000 0.268 42 T C 1.932 176.670 174.700 0.063 0.000 1.044 42 T CA 1.065 63.186 62.100 0.035 0.000 1.139 42 T CB -0.173 68.701 68.868 0.010 0.000 0.867 42 T HN 0.178 nan 8.240 nan 0.000 0.454 43 I N 1.428 122.055 120.570 0.094 0.000 2.361 43 I HA -0.095 4.081 4.170 0.011 0.000 0.251 43 I C 3.073 179.273 176.117 0.138 0.000 1.133 43 I CA 1.057 62.428 61.300 0.117 0.000 1.413 43 I CB -0.588 37.494 38.000 0.137 0.000 1.073 43 I HN 0.387 nan 8.210 nan 0.000 0.424 44 A N 0.912 123.898 122.820 0.276 0.000 1.858 44 A HA -0.220 4.106 4.320 0.011 0.000 0.216 44 A C 2.205 179.846 177.584 0.095 0.000 1.190 44 A CA 1.760 53.955 52.037 0.263 0.000 0.617 44 A CB -0.576 18.567 19.000 0.238 0.000 0.827 44 A HN 0.448 nan 8.150 nan 0.000 0.443 45 E N -0.511 119.734 120.200 0.074 0.000 2.047 45 E HA -0.206 4.150 4.350 0.011 0.000 0.191 45 E C 2.005 178.623 176.600 0.029 0.000 0.987 45 E CA 1.075 57.503 56.400 0.047 0.000 0.799 45 E CB -0.264 29.460 29.700 0.039 0.000 0.752 45 E HN 0.824 nan 8.360 nan 0.000 0.449 46 E N 1.089 121.305 120.200 0.027 0.000 2.187 46 E HA -0.235 4.122 4.350 0.011 0.000 0.199 46 E C 1.842 178.429 176.600 -0.021 0.000 1.004 46 E CA 0.971 57.381 56.400 0.017 0.000 0.813 46 E CB -0.016 29.711 29.700 0.045 0.000 0.736 46 E HN 0.275 nan 8.360 nan 0.000 0.468 47 L N -1.230 119.952 121.223 -0.068 0.000 2.477 47 L HA 0.179 4.525 4.340 0.011 0.000 0.220 47 L C 1.446 178.330 176.870 0.023 0.000 1.106 47 L CA 0.565 55.309 54.840 -0.160 0.000 0.851 47 L CB 0.358 42.148 42.059 -0.450 0.000 0.994 47 L HN 0.505 nan 8.230 nan 0.000 0.462 48 G N -0.568 108.260 108.800 0.046 0.000 2.134 48 G HA2 -0.217 3.749 3.960 0.011 0.000 0.209 48 G HA3 -0.217 3.749 3.960 0.011 0.000 0.209 48 G C 0.041 175.011 174.900 0.117 0.000 0.993 48 G CA -0.158 44.997 45.100 0.092 0.000 0.669 48 G HN 0.279 nan 8.290 nan 0.000 0.519 49 c N 2.063 120.722 118.600 0.099 0.000 2.358 49 c HA 0.715 5.291 4.570 0.011 0.000 0.342 49 c C 0.373 174.517 174.090 0.090 0.000 1.234 49 c CA -1.035 55.371 56.329 0.130 0.000 1.969 49 c CB 1.259 43.879 42.510 0.183 0.000 2.346 49 c HN 0.539 nan 8.230 nan 0.000 0.525 50 E N 1.850 122.084 120.200 0.056 0.000 2.191 50 E HA 0.418 4.775 4.350 0.011 0.000 0.278 50 E C -1.028 175.547 176.600 -0.040 0.000 0.972 50 E CA -0.392 56.011 56.400 0.006 0.000 0.804 50 E CB 1.038 30.726 29.700 -0.020 0.000 1.110 50 E HN 0.370 nan 8.360 nan 0.000 0.394 51 V N 4.149 124.039 119.914 -0.039 0.000 2.508 51 V HA 0.017 4.143 4.120 0.011 0.000 0.281 51 V C 1.244 177.272 176.094 -0.110 0.000 1.041 51 V CA -0.045 62.206 62.300 -0.082 0.000 1.016 51 V CB 0.248 32.040 31.823 -0.051 0.000 0.984 51 V HN 0.655 nan 8.190 nan 0.000 0.478 52 L N 3.709 124.813 121.223 -0.198 0.000 2.470 52 L HA 0.598 4.945 4.340 0.011 0.000 0.219 52 L C 0.825 177.716 176.870 0.035 0.000 1.071 52 L CA 0.687 55.439 54.840 -0.148 0.000 0.850 52 L CB 0.164 41.986 42.059 -0.394 0.000 1.040 52 L HN 0.752 nan 8.230 nan 0.000 0.475 53 A N 0.755 123.602 122.820 0.045 0.000 2.547 53 A HA 0.653 4.979 4.320 0.011 0.000 0.298 53 A C -1.985 175.585 177.584 -0.023 0.000 1.062 53 A CA -0.313 51.789 52.037 0.109 0.000 0.748 53 A CB 1.502 20.688 19.000 0.310 0.000 1.288 53 A HN -0.038 nan 8.150 nan 0.000 0.396 54 L N 2.012 123.219 121.223 -0.028 0.000 2.505 54 L HA 0.848 5.195 4.340 0.011 0.000 0.266 54 L C -1.011 175.835 176.870 -0.039 0.000 0.954 54 L CA -0.134 54.651 54.840 -0.092 0.000 0.852 54 L CB 2.020 44.022 42.059 -0.095 0.000 1.282 54 L HN 0.867 nan 8.230 nan 0.000 0.403 55 E N 3.929 124.102 120.200 -0.044 0.000 2.292 55 E HA 0.683 5.039 4.350 0.011 0.000 0.272 55 E C -1.529 174.983 176.600 -0.147 0.000 0.881 55 E CA -0.885 55.495 56.400 -0.033 0.000 0.754 55 E CB 2.324 32.059 29.700 0.058 0.000 1.201 55 E HN 0.200 nan 8.360 nan 0.000 0.425 56 V N 4.131 123.957 119.914 -0.147 0.000 2.315 56 V HA 0.280 4.406 4.120 0.011 0.000 0.265 56 V C -0.452 175.537 176.094 -0.175 0.000 1.019 56 V CA -0.490 61.703 62.300 -0.178 0.000 0.824 56 V CB 0.077 31.853 31.823 -0.078 0.000 1.072 56 V HN 0.778 nan 8.190 nan 0.000 0.448 57 M N 3.515 122.926 119.600 -0.315 0.000 2.494 57 M HA 0.472 4.958 4.480 0.011 0.000 0.300 57 M C -1.696 174.524 176.300 -0.134 0.000 1.189 57 M CA -2.100 53.076 55.300 -0.206 0.000 0.982 57 M CB 0.991 33.463 32.600 -0.213 0.000 1.534 57 M HN 0.038 nan 8.290 nan 0.000 0.488 58 P HA -0.069 nan 4.420 nan 0.000 0.237 58 P C 0.225 177.555 177.300 0.050 0.000 1.178 58 P CA 1.042 64.147 63.100 0.009 0.000 0.766 58 P CB -0.001 31.708 31.700 0.015 0.000 0.876 59 D N -2.203 118.244 120.400 0.078 0.000 2.423 59 D HA -0.010 4.636 4.640 0.011 0.000 0.208 59 D C 0.654 177.069 176.300 0.192 0.000 1.068 59 D CA 0.480 54.565 54.000 0.142 0.000 0.860 59 D CB -0.402 40.492 40.800 0.157 0.000 0.992 59 D HN 0.271 nan 8.370 nan 0.000 0.504 60 H N -1.253 117.797 119.070 -0.033 0.000 3.068 60 H HA 0.359 4.921 4.556 0.011 0.000 0.342 60 H C -1.494 173.706 175.328 -0.214 0.000 1.284 60 H CA -0.981 54.997 56.048 -0.117 0.000 1.181 60 H CB 0.527 30.225 29.762 -0.107 0.000 1.898 60 H HN -0.239 nan 8.280 nan 0.000 0.540 61 I N 2.810 123.066 120.570 -0.524 0.000 2.392 61 I HA 0.197 4.373 4.170 0.011 0.000 0.295 61 I C 0.424 176.279 176.117 -0.435 0.000 0.985 61 I CA -0.147 60.726 61.300 -0.711 0.000 1.221 61 I CB 0.914 38.092 38.000 -1.370 0.000 1.366 61 I HN 0.689 nan 8.210 nan 0.000 0.467 62 H N 7.273 126.175 119.070 -0.281 0.000 2.762 62 H HA 0.388 4.950 4.556 0.010 0.000 0.310 62 H C -1.945 173.372 175.328 -0.020 0.000 1.004 62 H CA -0.804 55.218 56.048 -0.042 0.000 1.267 62 H CB 1.888 31.722 29.762 0.120 0.000 1.437 62 H HN 0.436 nan 8.280 nan 0.000 0.498 63 L N 7.285 128.349 121.223 -0.266 0.000 2.294 63 L HA 0.321 4.668 4.340 0.011 0.000 0.283 63 L C -1.753 175.075 176.870 -0.071 0.000 1.015 63 L CA -0.654 54.034 54.840 -0.255 0.000 0.831 63 L CB 0.607 42.523 42.059 -0.238 0.000 1.217 63 L HN 0.458 nan 8.230 nan 0.000 0.420 64 F N 6.063 125.788 119.950 -0.375 0.000 2.415 64 F HA 0.738 5.270 4.527 0.008 0.000 0.348 64 F C -0.910 174.810 175.800 -0.133 0.000 1.119 64 F CA -0.701 57.148 58.000 -0.253 0.000 1.069 64 F CB 1.395 40.242 39.000 -0.254 0.000 1.124 64 F HN 0.286 nan 8.300 nan 0.000 0.472 65 V N 6.714 126.393 119.914 -0.391 0.000 3.012 65 V HA 0.339 4.465 4.120 0.011 0.000 0.307 65 V C -1.317 174.662 176.094 -0.190 0.000 1.166 65 V CA -0.984 61.162 62.300 -0.256 0.000 0.974 65 V CB 2.348 34.192 31.823 0.036 0.000 1.040 65 V HN 0.845 nan 8.190 nan 0.000 0.428 66 N N 3.382 122.000 118.700 -0.138 0.000 2.419 66 N HA 0.546 5.293 4.740 0.011 0.000 0.277 66 N C -1.312 174.305 175.510 0.177 0.000 1.006 66 N CA -0.219 52.821 53.050 -0.016 0.000 0.923 66 N CB 1.315 39.745 38.487 -0.096 0.000 1.140 66 N HN 0.666 nan 8.380 nan 0.000 0.488 67 c N 3.247 122.038 118.600 0.319 0.000 2.797 67 c HA 0.548 5.124 4.570 0.011 0.000 0.306 67 c C -2.455 171.791 174.090 0.261 0.000 1.207 67 c CA -1.074 55.468 56.329 0.355 0.000 1.507 67 c CB 2.013 44.789 42.510 0.443 0.000 2.028 67 c HN 0.618 nan 8.230 nan 0.000 0.475 68 P HA 0.185 nan 4.420 nan 0.000 0.271 68 P C -1.894 175.162 177.300 -0.406 0.000 1.216 68 P CA -0.919 61.911 63.100 -0.451 0.000 0.776 68 P CB 0.211 31.729 31.700 -0.304 0.000 0.881 69 P HA -0.165 nan 4.420 nan 0.000 0.224 69 P C 1.047 178.181 177.300 -0.277 0.000 1.142 69 P CA 1.262 64.179 63.100 -0.306 0.000 0.778 69 P CB -0.055 31.464 31.700 -0.302 0.000 0.764 70 R N -1.394 118.829 120.500 -0.462 0.000 2.189 70 R HA -0.069 4.278 4.340 0.011 0.000 0.218 70 R C 0.287 176.285 176.300 -0.504 0.000 1.074 70 R CA 0.563 56.346 56.100 -0.529 0.000 0.991 70 R CB -0.939 28.948 30.300 -0.689 0.000 0.883 70 R HN 0.116 nan 8.270 nan 0.000 0.457 71 Y N 1.738 121.913 120.300 -0.208 0.000 2.350 71 Y HA 0.441 4.998 4.550 0.010 0.000 0.340 71 Y C 0.575 176.409 175.900 -0.111 0.000 1.006 71 Y CA -1.382 56.587 58.100 -0.219 0.000 1.166 71 Y CB 0.962 39.308 38.460 -0.191 0.000 1.168 71 Y HN 0.103 nan 8.280 nan 0.000 0.502 72 A N 6.129 128.989 122.820 0.067 0.000 2.425 72 A HA 0.272 4.599 4.320 0.011 0.000 0.249 72 A C -1.507 176.112 177.584 0.059 0.000 1.084 72 A CA -1.216 50.863 52.037 0.069 0.000 0.781 72 A CB 0.173 19.219 19.000 0.076 0.000 1.019 72 A HN 0.598 nan 8.150 nan 0.000 0.490 73 P HA -0.260 nan 4.420 nan 0.000 0.215 73 P C 1.908 179.235 177.300 0.045 0.000 1.163 73 P CA 2.521 65.607 63.100 -0.024 0.000 0.894 73 P CB -0.035 31.670 31.700 0.008 0.000 0.791 74 S N -1.817 113.916 115.700 0.054 0.000 2.370 74 S HA -0.269 4.207 4.470 0.011 0.000 0.226 74 S C 2.101 176.626 174.600 -0.124 0.000 1.033 74 S CA 1.166 59.342 58.200 -0.040 0.000 1.011 74 S CB -1.947 61.339 63.200 0.143 0.000 0.852 74 S HN 0.138 nan 8.310 nan 0.000 0.457 75 Y N 2.241 122.471 120.300 -0.116 0.000 2.151 75 Y HA -0.135 4.421 4.550 0.010 0.000 0.284 75 Y C 2.018 177.762 175.900 -0.261 0.000 1.166 75 Y CA 1.839 59.854 58.100 -0.143 0.000 1.163 75 Y CB -0.353 38.056 38.460 -0.085 0.000 0.974 75 Y HN 0.246 nan 8.280 nan 0.000 0.511 76 L N -0.620 120.486 121.223 -0.195 0.000 2.007 76 L HA -0.146 4.200 4.340 0.011 0.000 0.205 76 L C 2.853 179.370 176.870 -0.589 0.000 1.073 76 L CA 1.026 55.606 54.840 -0.432 0.000 0.744 76 L CB -1.177 40.699 42.059 -0.305 0.000 0.898 76 L HN 0.268 nan 8.230 nan 0.000 0.435 77 A N 0.070 122.444 122.820 -0.744 0.000 2.009 77 A HA -0.309 4.018 4.320 0.011 0.000 0.222 77 A C 2.135 179.279 177.584 -0.734 0.000 1.175 77 A CA 2.499 53.994 52.037 -0.903 0.000 0.651 77 A CB -0.761 17.495 19.000 -1.239 0.000 0.815 77 A HN 0.553 nan 8.150 nan 0.000 0.459 78 N N -2.523 115.816 118.700 -0.601 0.000 2.402 78 N HA -0.071 4.675 4.740 0.011 0.000 0.174 78 N C 1.615 176.835 175.510 -0.484 0.000 1.027 78 N CA 0.978 53.737 53.050 -0.484 0.000 0.891 78 N CB -0.153 38.110 38.487 -0.372 0.000 1.016 78 N HN 0.539 nan 8.380 nan 0.000 0.439 79 Y N 0.919 120.776 120.300 -0.738 0.000 2.133 79 Y HA -0.126 4.430 4.550 0.010 0.000 0.287 79 Y C 1.875 177.442 175.900 -0.556 0.000 1.134 79 Y CA 1.576 59.236 58.100 -0.734 0.000 1.133 79 Y CB -0.646 37.243 38.460 -0.951 0.000 0.987 79 Y HN -0.115 nan 8.280 nan 0.000 0.502 80 F N 0.861 120.552 119.950 -0.431 0.000 2.063 80 F HA -0.311 4.223 4.527 0.011 0.000 0.298 80 F C 2.395 177.890 175.800 -0.509 0.000 1.109 80 F CA 2.145 59.873 58.000 -0.452 0.000 1.212 80 F CB -0.779 37.895 39.000 -0.543 0.000 0.973 80 F HN -0.005 nan 8.300 nan 0.000 0.480 81 K N -0.291 119.787 120.400 -0.537 0.000 2.001 81 K HA -0.086 4.240 4.320 0.011 0.000 0.208 81 K C 2.459 178.999 176.600 -0.100 0.000 1.048 81 K CA 1.208 57.136 56.287 -0.597 0.000 0.932 81 K CB -1.142 30.832 32.500 -0.877 0.000 0.715 81 K HN 0.370 nan 8.250 nan 0.000 0.437 82 G N 2.752 111.426 108.800 -0.211 0.000 2.586 82 G HA2 -0.293 3.673 3.960 0.011 0.000 0.218 82 G HA3 -0.293 3.673 3.960 0.011 0.000 0.218 82 G C 1.473 176.289 174.900 -0.140 0.000 1.216 82 G CA 1.007 46.014 45.100 -0.155 0.000 0.786 82 G HN 0.153 nan 8.290 nan 0.000 0.583 83 K N 1.203 121.417 120.400 -0.309 0.000 2.057 83 K HA -0.073 4.253 4.320 0.011 0.000 0.206 83 K C 3.034 179.586 176.600 -0.080 0.000 1.050 83 K CA 1.523 57.640 56.287 -0.283 0.000 0.935 83 K CB -0.968 31.192 32.500 -0.566 0.000 0.715 83 K HN 0.515 nan 8.250 nan 0.000 0.439 84 S N 1.493 117.201 115.700 0.013 0.000 2.370 84 S HA -0.146 4.330 4.470 0.011 0.000 0.226 84 S C 2.342 177.103 174.600 0.269 0.000 1.033 84 S CA 1.283 59.597 58.200 0.190 0.000 1.011 84 S CB -0.514 62.892 63.200 0.344 0.000 0.852 84 S HN 0.294 nan 8.310 nan 0.000 0.457 85 A N 2.712 125.721 122.820 0.316 0.000 1.869 85 A HA -0.190 4.136 4.320 0.011 0.000 0.218 85 A C 2.390 180.008 177.584 0.058 0.000 1.203 85 A CA 1.965 54.082 52.037 0.133 0.000 0.638 85 A CB -0.981 18.090 19.000 0.118 0.000 0.831 85 A HN 0.574 nan 8.150 nan 0.000 0.450 86 R N -0.656 119.866 120.500 0.037 0.000 2.112 86 R HA -0.176 4.170 4.340 0.011 0.000 0.242 86 R C 2.145 178.478 176.300 0.055 0.000 1.137 86 R CA 1.998 58.109 56.100 0.018 0.000 0.944 86 R CB -0.614 29.674 30.300 -0.019 0.000 0.857 86 R HN 0.615 nan 8.270 nan 0.000 0.435 87 L N -0.027 121.252 121.223 0.094 0.000 2.141 87 L HA -0.131 4.216 4.340 0.011 0.000 0.209 87 L C 2.266 179.327 176.870 0.319 0.000 1.094 87 L CA 1.086 56.028 54.840 0.170 0.000 0.763 87 L CB -0.446 41.702 42.059 0.149 0.000 0.908 87 L HN 0.210 nan 8.230 nan 0.000 0.437 88 I N -0.267 120.509 120.570 0.343 0.000 2.353 88 I HA -0.225 3.952 4.170 0.011 0.000 0.248 88 I C 2.366 178.613 176.117 0.217 0.000 1.119 88 I CA 1.006 62.562 61.300 0.425 0.000 1.417 88 I CB -0.237 38.000 38.000 0.396 0.000 1.078 88 I HN 0.165 nan 8.210 nan 0.000 0.421 89 L N 0.839 122.125 121.223 0.105 0.000 2.201 89 L HA -0.163 4.184 4.340 0.011 0.000 0.212 89 L C 2.650 179.527 176.870 0.011 0.000 1.105 89 L CA 1.024 55.893 54.840 0.047 0.000 0.775 89 L CB -0.638 41.423 42.059 0.003 0.000 0.913 89 L HN 0.276 nan 8.230 nan 0.000 0.440 90 K N 2.055 122.453 120.400 -0.002 0.000 2.026 90 K HA -0.195 4.131 4.320 0.011 0.000 0.208 90 K C 1.836 178.360 176.600 -0.126 0.000 1.048 90 K CA 1.850 58.110 56.287 -0.045 0.000 0.929 90 K CB 0.121 32.606 32.500 -0.024 0.000 0.713 90 K HN 0.409 nan 8.250 nan 0.000 0.439 91 K N -1.545 118.701 120.400 -0.258 0.000 2.358 91 K HA 0.106 4.433 4.320 0.011 0.000 0.200 91 K C -0.068 176.115 176.600 -0.695 0.000 1.030 91 K CA -0.051 55.934 56.287 -0.503 0.000 1.097 91 K CB 0.225 32.286 32.500 -0.732 0.000 0.862 91 K HN -0.089 nan 8.250 nan 0.000 0.534 92 F N 2.144 122.012 119.950 -0.136 0.000 2.449 92 F HA 0.308 4.840 4.527 0.009 0.000 0.344 92 F C 0.818 176.570 175.800 -0.081 0.000 1.180 92 F CA -0.963 56.972 58.000 -0.110 0.000 1.209 92 F CB 1.419 40.358 39.000 -0.102 0.000 1.440 92 F HN -0.055 nan 8.300 nan 0.000 0.526 93 Q N 0.465 120.301 119.800 0.060 0.000 2.224 93 Q HA -0.163 4.184 4.340 0.011 0.000 0.203 93 Q C 1.977 177.991 176.000 0.023 0.000 0.970 93 Q CA 1.313 57.128 55.803 0.020 0.000 0.865 93 Q CB 0.124 28.854 28.738 -0.013 0.000 0.922 93 Q HN 0.611 nan 8.270 nan 0.000 0.445 94 E N 0.460 120.685 120.200 0.042 0.000 2.038 94 E HA -0.214 4.143 4.350 0.011 0.000 0.195 94 E C 1.913 178.505 176.600 -0.014 0.000 1.000 94 E CA 0.927 57.333 56.400 0.010 0.000 0.803 94 E CB -0.139 29.571 29.700 0.015 0.000 0.750 94 E HN 0.351 nan 8.360 nan 0.000 0.448 95 L N 0.836 122.064 121.223 0.009 0.000 2.191 95 L HA -0.209 4.138 4.340 0.011 0.000 0.212 95 L C 2.498 179.349 176.870 -0.032 0.000 1.103 95 L CA 1.114 55.934 54.840 -0.034 0.000 0.769 95 L CB -0.069 41.980 42.059 -0.017 0.000 0.908 95 L HN 0.047 nan 8.230 nan 0.000 0.438 96 K N -0.250 120.149 120.400 -0.003 0.000 2.116 96 K HA -0.140 4.186 4.320 0.011 0.000 0.203 96 K C 1.726 178.309 176.600 -0.028 0.000 1.052 96 K CA 0.939 57.218 56.287 -0.013 0.000 0.952 96 K CB 0.184 32.683 32.500 -0.002 0.000 0.729 96 K HN 0.124 nan 8.250 nan 0.000 0.446 97 K N -0.022 120.358 120.400 -0.033 0.000 2.458 97 K HA 0.022 4.349 4.320 0.011 0.000 0.194 97 K C 0.904 177.459 176.600 -0.076 0.000 1.024 97 K CA 0.583 56.843 56.287 -0.044 0.000 1.108 97 K CB 0.507 32.987 32.500 -0.033 0.000 0.846 97 K HN 0.172 nan 8.250 nan 0.000 0.518 98 S N -2.076 113.558 115.700 -0.110 0.000 2.670 98 S HA -0.010 4.466 4.470 0.011 0.000 0.241 98 S C 1.775 176.192 174.600 -0.305 0.000 1.077 98 S CA -0.152 57.929 58.200 -0.198 0.000 0.899 98 S CB 0.302 63.379 63.200 -0.205 0.000 0.835 98 S HN -0.001 nan 8.310 nan 0.000 0.481 99 T N 3.064 117.507 114.554 -0.184 0.000 2.942 99 T HA -0.004 4.352 4.350 0.011 0.000 0.265 99 T C 0.574 175.306 174.700 0.054 0.000 1.062 99 T CA 1.439 63.512 62.100 -0.044 0.000 1.139 99 T CB -0.873 68.010 68.868 0.026 0.000 0.883 99 T HN 0.707 nan 8.240 nan 0.000 0.468 100 N N -0.035 118.662 118.700 -0.005 0.000 2.629 100 N HA -0.183 4.563 4.740 0.011 0.000 0.246 100 N C 0.522 176.055 175.510 0.039 0.000 1.176 100 N CA 1.202 54.259 53.050 0.012 0.000 0.809 100 N CB -1.447 37.041 38.487 0.002 0.000 1.175 100 N HN 0.622 nan 8.380 nan 0.000 0.577 101 G N -0.965 107.869 108.800 0.056 0.000 2.818 101 G HA2 0.293 4.259 3.960 0.011 0.000 0.109 101 G HA3 0.293 4.259 3.960 0.011 0.000 0.109 101 G C -1.425 173.498 174.900 0.038 0.000 1.206 101 G CA -0.289 44.841 45.100 0.051 0.000 1.243 101 G HN 0.361 nan 8.290 nan 0.000 0.609 102 K N 0.611 121.035 120.400 0.040 0.000 2.336 102 K HA 0.267 4.593 4.320 0.011 0.000 0.262 102 K C 0.743 177.323 176.600 -0.033 0.000 0.992 102 K CA -0.252 56.039 56.287 0.007 0.000 0.927 102 K CB 1.788 34.304 32.500 0.026 0.000 0.956 102 K HN 0.496 nan 8.250 nan 0.000 0.495 103 L N -0.623 120.485 121.223 -0.192 0.000 2.408 103 L HA 0.235 4.581 4.340 0.011 0.000 0.215 103 L C -0.489 176.145 176.870 -0.392 0.000 1.081 103 L CA 0.739 55.314 54.840 -0.442 0.000 0.840 103 L CB -0.069 41.464 42.059 -0.876 0.000 1.002 103 L HN 0.799 nan 8.230 nan 0.000 0.468 104 W N -1.722 119.636 121.300 0.096 0.000 3.039 104 W HA 0.649 5.315 4.660 0.010 0.000 0.354 104 W C 0.270 176.821 176.519 0.053 0.000 1.206 104 W CA -0.547 56.866 57.345 0.113 0.000 1.134 104 W CB -0.788 28.825 29.460 0.254 0.000 1.493 104 W HN -0.062 nan 8.180 nan 0.000 0.591 105 T N -1.334 113.431 114.554 0.352 0.000 2.734 105 T HA 0.222 4.578 4.350 0.011 0.000 0.314 105 T C 0.490 175.289 174.700 0.166 0.000 1.057 105 T CA -0.308 61.907 62.100 0.192 0.000 1.047 105 T CB 0.670 69.640 68.868 0.169 0.000 0.991 105 T HN 0.550 nan 8.240 nan 0.000 0.540 106 R N 0.372 120.938 120.500 0.109 0.000 2.547 106 R HA 0.301 4.648 4.340 0.011 0.000 0.258 106 R C 0.290 176.650 176.300 0.099 0.000 1.115 106 R CA -0.173 55.981 56.100 0.090 0.000 1.152 106 R CB -0.132 30.205 30.300 0.062 0.000 1.221 106 R HN 0.587 nan 8.270 nan 0.000 0.539 107 S N -0.204 115.573 115.700 0.128 0.000 2.595 107 S HA 0.611 5.087 4.470 0.011 0.000 0.281 107 S C -1.627 173.110 174.600 0.229 0.000 1.117 107 S CA -0.754 57.512 58.200 0.110 0.000 0.873 107 S CB 1.066 64.316 63.200 0.082 0.000 1.108 107 S HN 0.259 nan 8.310 nan 0.000 0.477 108 Y N 0.553 120.950 120.300 0.162 0.000 2.609 108 Y HA 0.757 5.314 4.550 0.011 0.000 0.336 108 Y C -1.809 174.286 175.900 0.325 0.000 1.129 108 Y CA -1.591 56.668 58.100 0.264 0.000 1.040 108 Y CB 0.609 39.174 38.460 0.175 0.000 1.310 108 Y HN 0.596 nan 8.280 nan 0.000 0.460 109 F N 3.300 123.495 119.950 0.408 0.000 2.469 109 F HA 0.793 5.326 4.527 0.010 0.000 0.332 109 F C -1.550 174.464 175.800 0.357 0.000 1.103 109 F CA -1.016 57.137 58.000 0.255 0.000 0.979 109 F CB 1.557 40.660 39.000 0.171 0.000 1.137 109 F HN 0.681 nan 8.300 nan 0.000 0.463 110 V N 5.098 124.608 119.914 -0.673 0.000 2.971 110 V HA 0.849 4.976 4.120 0.011 0.000 0.309 110 V C -1.567 174.037 176.094 -0.817 0.000 1.130 110 V CA -0.040 61.836 62.300 -0.706 0.000 0.964 110 V CB 2.394 33.951 31.823 -0.444 0.000 1.029 110 V HN 1.066 nan 8.190 nan 0.000 0.427 111 S N 2.393 117.802 115.700 -0.486 0.000 2.547 111 S HA 0.690 5.166 4.470 0.011 0.000 0.270 111 S C -0.632 173.977 174.600 0.015 0.000 1.150 111 S CA -0.350 57.732 58.200 -0.197 0.000 0.850 111 S CB 1.701 64.806 63.200 -0.158 0.000 1.118 111 S HN 1.299 nan 8.310 nan 0.000 0.461 112 T N -0.930 113.637 114.554 0.022 0.000 2.928 112 T HA 0.779 5.136 4.350 0.011 0.000 0.284 112 T C -0.088 174.650 174.700 0.064 0.000 1.008 112 T CA -0.663 61.431 62.100 -0.010 0.000 1.057 112 T CB 1.494 70.313 68.868 -0.081 0.000 1.018 112 T HN 0.663 nan 8.240 nan 0.000 0.493 113 S N 0.133 115.878 115.700 0.074 0.000 2.513 113 S HA 0.832 5.308 4.470 0.011 0.000 0.299 113 S C -0.229 174.403 174.600 0.052 0.000 1.087 113 S CA 0.193 58.468 58.200 0.125 0.000 1.012 113 S CB 0.796 64.163 63.200 0.277 0.000 1.044 113 S HN 1.733 nan 8.310 nan 0.000 0.485 114 G N 3.239 112.064 108.800 0.043 0.000 2.957 114 G HA2 -0.005 3.962 3.960 0.011 0.000 0.636 114 G HA3 -0.005 3.962 3.960 0.011 0.000 0.636 114 G C -1.583 173.332 174.900 0.024 0.000 1.401 114 G CA -1.125 43.987 45.100 0.020 0.000 0.941 114 G HN 0.709 nan 8.290 nan 0.000 0.610 115 N N 0.446 119.167 118.700 0.034 0.000 2.444 115 N HA 0.563 5.310 4.740 0.011 0.000 0.262 115 N C 0.008 175.551 175.510 0.056 0.000 0.974 115 N CA -0.816 52.256 53.050 0.038 0.000 0.933 115 N CB 2.469 40.974 38.487 0.029 0.000 1.137 115 N HN 0.405 nan 8.380 nan 0.000 0.498 116 V N 1.242 121.189 119.914 0.054 0.000 2.532 116 V HA 0.527 4.653 4.120 0.011 0.000 0.295 116 V C 0.278 176.396 176.094 0.040 0.000 1.041 116 V CA -0.720 61.619 62.300 0.065 0.000 0.926 116 V CB 1.367 33.225 31.823 0.058 0.000 0.992 116 V HN 0.735 nan 8.190 nan 0.000 0.457 117 S N 1.765 117.485 115.700 0.034 0.000 2.513 117 S HA 0.375 4.852 4.470 0.011 0.000 0.299 117 S C 0.836 175.442 174.600 0.011 0.000 1.087 117 S CA -0.263 57.950 58.200 0.022 0.000 1.012 117 S CB 1.791 65.006 63.200 0.025 0.000 1.044 117 S HN 0.548 nan 8.310 nan 0.000 0.485 118 S N 1.517 117.224 115.700 0.011 0.000 2.407 118 S HA -0.174 4.302 4.470 0.011 0.000 0.235 118 S C 1.541 176.146 174.600 0.008 0.000 1.036 118 S CA 1.911 60.116 58.200 0.010 0.000 1.013 118 S CB -0.464 62.744 63.200 0.013 0.000 0.820 118 S HN 0.866 nan 8.310 nan 0.000 0.476 119 E N -0.446 119.758 120.200 0.008 0.000 2.285 119 E HA -0.048 4.308 4.350 0.011 0.000 0.194 119 E C 2.060 178.657 176.600 -0.006 0.000 0.997 119 E CA 0.844 57.247 56.400 0.006 0.000 0.845 119 E CB -0.073 29.633 29.700 0.010 0.000 0.782 119 E HN 0.319 nan 8.360 nan 0.000 0.491 120 T N 0.587 115.132 114.554 -0.014 0.000 2.978 120 T HA -0.042 4.314 4.350 0.011 0.000 0.262 120 T C 1.724 176.385 174.700 -0.066 0.000 1.063 120 T CA 0.238 62.307 62.100 -0.052 0.000 1.140 120 T CB 0.112 68.950 68.868 -0.052 0.000 0.886 120 T HN -0.025 nan 8.240 nan 0.000 0.470 121 I N 1.995 122.545 120.570 -0.033 0.000 2.076 121 I HA -0.148 4.029 4.170 0.011 0.000 0.237 121 I C 2.292 178.414 176.117 0.007 0.000 1.059 121 I CA 1.615 62.909 61.300 -0.010 0.000 1.317 121 I CB -1.238 36.760 38.000 -0.003 0.000 1.037 121 I HN 0.281 nan 8.210 nan 0.000 0.398 122 K N 0.452 120.851 120.400 -0.002 0.000 2.173 122 K HA -0.272 4.054 4.320 0.011 0.000 0.207 122 K C 2.034 178.623 176.600 -0.020 0.000 1.046 122 K CA 1.758 58.043 56.287 -0.003 0.000 0.929 122 K CB -0.223 32.287 32.500 0.018 0.000 0.720 122 K HN 0.183 nan 8.250 nan 0.000 0.453 123 K N 0.666 121.054 120.400 -0.021 0.000 2.057 123 K HA -0.201 4.126 4.320 0.011 0.000 0.206 123 K C 1.984 178.552 176.600 -0.053 0.000 1.050 123 K CA 1.208 57.474 56.287 -0.035 0.000 0.935 123 K CB -0.435 32.039 32.500 -0.043 0.000 0.715 123 K HN 0.136 nan 8.250 nan 0.000 0.439 124 Y N 0.939 121.148 120.300 -0.153 0.000 2.145 124 Y HA -0.127 4.429 4.550 0.010 0.000 0.286 124 Y C 1.683 177.464 175.900 -0.198 0.000 1.145 124 Y CA 1.971 59.971 58.100 -0.168 0.000 1.148 124 Y CB -0.189 38.166 38.460 -0.174 0.000 0.981 124 Y HN 0.050 nan 8.280 nan 0.000 0.507 125 I N 0.055 120.439 120.570 -0.311 0.000 2.226 125 I HA -0.313 3.863 4.170 0.011 0.000 0.245 125 I C 2.361 178.091 176.117 -0.644 0.000 1.100 125 I CA 1.737 62.694 61.300 -0.573 0.000 1.374 125 I CB -0.492 37.255 38.000 -0.420 0.000 1.057 125 I HN 0.303 nan 8.210 nan 0.000 0.413 126 E N 0.823 120.860 120.200 -0.270 0.000 2.033 126 E HA -0.284 4.073 4.350 0.011 0.000 0.199 126 E C 2.122 178.670 176.600 -0.087 0.000 1.011 126 E CA 1.692 58.067 56.400 -0.042 0.000 0.815 126 E CB -0.116 29.593 29.700 0.014 0.000 0.755 126 E HN 0.466 nan 8.360 nan 0.000 0.451 127 E N 0.096 120.187 120.200 -0.182 0.000 2.114 127 E HA -0.239 4.117 4.350 0.011 0.000 0.199 127 E C 2.174 178.643 176.600 -0.219 0.000 1.008 127 E CA 1.122 57.415 56.400 -0.178 0.000 0.810 127 E CB 0.052 29.628 29.700 -0.206 0.000 0.739 127 E HN 0.208 nan 8.360 nan 0.000 0.456 128 Q N -0.888 118.660 119.800 -0.420 0.000 2.245 128 Q HA -0.099 4.247 4.340 0.011 0.000 0.201 128 Q C 1.736 177.654 176.000 -0.137 0.000 0.955 128 Q CA 0.765 56.342 55.803 -0.378 0.000 0.870 128 Q CB -0.266 28.092 28.738 -0.632 0.000 0.945 128 Q HN 0.519 nan 8.270 nan 0.000 0.461 129 W N 1.625 122.841 121.300 -0.140 0.000 2.358 129 W HA -0.051 4.616 4.660 0.011 0.000 0.303 129 W C 0.985 177.463 176.519 -0.068 0.000 1.208 129 W CA 0.304 57.598 57.345 -0.086 0.000 1.274 129 W CB 0.136 29.553 29.460 -0.070 0.000 1.138 129 W HN -0.052 nan 8.180 nan 0.000 0.515 130 A N 1.841 124.770 122.820 0.182 0.000 2.770 130 A HA 0.244 4.570 4.320 0.011 0.000 0.292 130 A C -0.196 177.422 177.584 0.057 0.000 1.604 130 A CA 0.808 52.897 52.037 0.087 0.000 1.271 130 A CB -0.575 18.452 19.000 0.046 0.000 1.075 130 A HN 0.264 nan 8.150 nan 0.000 0.573 131 K N 0.000 120.438 120.400 0.063 0.000 2.780 131 K HA 0.000 4.326 4.320 0.011 0.000 0.191 131 K CA 0.000 56.312 56.287 0.042 0.000 0.838 131 K CB 0.000 32.528 32.500 0.046 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543