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 1s1h_1_I DATA FIRST_RESID 4 DATA SEQUENCE PSVQTFGKKK SATAVAHVKA GKGLIKVNGS PITLVEPEIL RFKVYEPLLL DATA SEQUENCE VGLDKFSNID IRVRVTGGGH VSQVYAIRQA IAKGLVAYHQ KYVDEQSKNE DATA SEQUENCE LKKAFTSYDR TLLIADSRRP EPKKFGGKGA RSRFQKSYR 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.358 177.300 0.097 0.000 1.155 4 P CA 0.000 63.150 63.100 0.084 0.000 0.800 4 P CB 0.000 31.762 31.700 0.104 0.000 0.726 5 S N -0.624 115.137 115.700 0.103 0.000 2.632 5 S HA 0.858 5.328 4.470 0.000 0.000 0.289 5 S C -0.788 173.890 174.600 0.130 0.000 1.115 5 S CA -0.604 57.664 58.200 0.114 0.000 0.889 5 S CB 2.079 65.352 63.200 0.121 0.000 1.116 5 S HN 0.656 nan 8.310 nan 0.000 0.486 6 V N -0.061 119.928 119.914 0.126 0.000 2.962 6 V HA 0.805 4.925 4.120 0.000 0.000 0.313 6 V C -0.967 175.152 176.094 0.042 0.000 1.099 6 V CA -0.670 61.695 62.300 0.108 0.000 0.971 6 V CB 1.673 33.591 31.823 0.159 0.000 1.028 6 V HN 0.920 nan 8.190 nan 0.000 0.430 7 Q N 1.047 120.849 119.800 0.003 0.000 2.458 7 Q HA 0.807 5.147 4.340 0.000 0.000 0.282 7 Q C -1.138 174.834 176.000 -0.047 0.000 1.106 7 Q CA -0.382 55.366 55.803 -0.091 0.000 0.814 7 Q CB 2.543 31.221 28.738 -0.101 0.000 1.425 7 Q HN 1.226 nan 8.270 nan 0.000 0.437 8 T N 0.790 115.298 114.554 -0.076 0.000 3.128 8 T HA 0.310 4.660 4.350 0.000 0.000 0.363 8 T C -1.505 173.193 174.700 -0.003 0.000 1.610 8 T CA -0.502 61.594 62.100 -0.007 0.000 1.126 8 T CB 0.732 69.593 68.868 -0.012 0.000 1.416 8 T HN 0.564 nan 8.240 nan 0.000 0.480 9 F N 3.763 123.677 119.950 -0.060 0.000 2.435 9 F HA 0.730 5.257 4.527 0.000 0.000 0.233 9 F C 1.261 177.038 175.800 -0.038 0.000 1.206 9 F CA 1.509 59.480 58.000 -0.050 0.000 0.972 9 F CB -0.009 38.971 39.000 -0.034 0.000 1.024 9 F HN 1.199 nan 8.300 nan 0.000 0.623 10 G N 2.355 111.352 108.800 0.328 0.000 3.438 10 G HA2 0.228 4.188 3.960 0.000 0.000 0.684 10 G HA3 0.228 4.188 3.960 0.000 0.000 0.684 10 G C -1.879 173.115 174.900 0.156 0.000 1.192 10 G CA -0.411 44.767 45.100 0.129 0.000 1.013 10 G HN 0.528 nan 8.290 nan 0.000 0.530 11 K N 1.340 121.868 120.400 0.213 0.000 2.464 11 K HA 0.880 5.200 4.320 0.000 0.000 0.253 11 K C -0.875 175.779 176.600 0.090 0.000 0.933 11 K CA -1.152 55.244 56.287 0.183 0.000 0.801 11 K CB 3.000 35.659 32.500 0.265 0.000 1.271 11 K HN 0.815 nan 8.250 nan 0.000 0.430 12 K N 1.816 122.253 120.400 0.061 0.000 2.527 12 K HA 0.332 4.652 4.320 0.000 0.000 0.260 12 K C -0.811 175.784 176.600 -0.008 0.000 0.937 12 K CA -0.533 55.763 56.287 0.015 0.000 0.826 12 K CB 1.593 34.103 32.500 0.016 0.000 1.359 12 K HN 0.698 nan 8.250 nan 0.000 0.434 13 K N -0.107 120.263 120.400 -0.050 0.000 2.020 13 K HA -0.254 4.066 4.320 0.000 0.000 0.142 13 K C -0.637 175.958 176.600 -0.009 0.000 1.458 13 K CA 1.652 57.912 56.287 -0.045 0.000 0.544 13 K CB -1.352 31.114 32.500 -0.056 0.000 0.566 13 K HN 0.515 nan 8.250 nan 0.000 0.927 14 S N 0.494 116.195 115.700 0.000 0.000 2.512 14 S HA 0.614 5.084 4.470 0.000 0.000 0.291 14 S C -1.255 173.362 174.600 0.029 0.000 1.151 14 S CA 0.121 58.332 58.200 0.018 0.000 1.120 14 S CB 0.366 63.575 63.200 0.014 0.000 1.029 14 S HN 0.633 nan 8.310 nan 0.000 0.485 15 A N 3.216 126.065 122.820 0.049 0.000 2.547 15 A HA 0.761 5.081 4.320 0.000 0.000 0.297 15 A C -0.334 177.296 177.584 0.077 0.000 1.056 15 A CA -0.774 51.291 52.037 0.047 0.000 0.688 15 A CB 1.457 20.477 19.000 0.032 0.000 1.282 15 A HN 0.767 nan 8.150 nan 0.000 0.400 16 T N -0.785 113.797 114.554 0.047 0.000 2.861 16 T HA 0.841 5.191 4.350 0.000 0.000 0.287 16 T C -0.422 174.102 174.700 -0.293 0.000 1.003 16 T CA -0.049 62.036 62.100 -0.025 0.000 0.977 16 T CB 1.670 70.691 68.868 0.254 0.000 0.996 16 T HN 2.095 nan 8.240 nan 0.000 0.448 17 A N 2.676 125.133 122.820 -0.605 0.000 2.359 17 A HA 0.726 5.046 4.320 0.000 0.000 0.303 17 A C -0.006 177.221 177.584 -0.595 0.000 1.066 17 A CA -0.905 50.879 52.037 -0.422 0.000 0.730 17 A CB 1.303 20.169 19.000 -0.224 0.000 1.211 17 A HN 1.712 nan 8.150 nan 0.000 0.439 18 V N 0.695 120.396 119.914 -0.355 0.000 2.385 18 V HA 0.792 4.912 4.120 0.000 0.000 0.269 18 V C 0.316 176.318 176.094 -0.154 0.000 1.043 18 V CA -0.174 61.957 62.300 -0.280 0.000 0.906 18 V CB 0.577 32.364 31.823 -0.061 0.000 0.995 18 V HN 1.464 nan 8.190 nan 0.000 0.467 19 A N 4.184 126.869 122.820 -0.224 0.000 2.287 19 A HA 0.783 5.103 4.320 0.000 0.000 0.317 19 A C -0.662 176.798 177.584 -0.206 0.000 1.220 19 A CA -0.560 51.411 52.037 -0.110 0.000 0.835 19 A CB 0.270 19.230 19.000 -0.067 0.000 1.180 19 A HN 1.050 nan 8.150 nan 0.000 0.500 20 H N 1.036 120.113 119.070 0.011 0.000 2.638 20 H HA 0.481 5.037 4.556 0.000 0.000 0.317 20 H C -0.413 174.918 175.328 0.004 0.000 1.006 20 H CA -0.363 55.693 56.048 0.013 0.000 1.222 20 H CB 1.498 31.265 29.762 0.007 0.000 1.419 20 H HN 0.394 nan 8.280 nan 0.000 0.489 21 V N 4.002 123.968 119.914 0.087 0.000 2.617 21 V HA 0.421 4.541 4.120 0.000 0.000 0.298 21 V C -0.160 175.948 176.094 0.022 0.000 1.048 21 V CA -0.539 61.777 62.300 0.026 0.000 0.964 21 V CB 1.456 33.269 31.823 -0.016 0.000 1.004 21 V HN 0.741 nan 8.190 nan 0.000 0.466 22 K N 2.262 122.643 120.400 -0.032 0.000 2.543 22 K HA 0.667 4.987 4.320 0.000 0.000 0.255 22 K C -0.834 175.718 176.600 -0.080 0.000 0.934 22 K CA -0.581 55.690 56.287 -0.027 0.000 0.810 22 K CB 2.162 34.655 32.500 -0.012 0.000 1.315 22 K HN 0.789 nan 8.250 nan 0.000 0.433 23 A N 1.674 124.449 122.820 -0.075 0.000 2.520 23 A HA 0.585 4.905 4.320 0.000 0.000 0.245 23 A C 0.444 177.978 177.584 -0.084 0.000 1.072 23 A CA 1.234 53.210 52.037 -0.101 0.000 0.761 23 A CB -0.131 18.831 19.000 -0.063 0.000 1.004 23 A HN 0.872 nan 8.150 nan 0.000 0.499 24 G N 0.995 109.730 108.800 -0.109 0.000 2.450 24 G HA2 0.294 4.254 3.960 0.000 0.000 0.273 24 G HA3 0.294 4.254 3.960 0.000 0.000 0.273 24 G C 0.563 175.392 174.900 -0.118 0.000 1.221 24 G CA 0.171 45.212 45.100 -0.099 0.000 0.900 24 G HN 0.666 nan 8.290 nan 0.000 0.483 25 K N -0.841 119.485 120.400 -0.124 0.000 2.025 25 K HA 0.257 4.577 4.320 0.000 0.000 0.207 25 K C 1.569 178.039 176.600 -0.216 0.000 1.049 25 K CA 2.252 58.467 56.287 -0.119 0.000 0.933 25 K CB -0.339 32.105 32.500 -0.093 0.000 0.714 25 K HN 1.696 nan 8.250 nan 0.000 0.438 26 G N 0.417 108.978 108.800 -0.399 0.000 2.227 26 G HA2 -0.131 3.829 3.960 0.000 0.000 0.168 26 G HA3 -0.131 3.829 3.960 0.000 0.000 0.168 26 G C 0.026 174.294 174.900 -1.053 0.000 1.006 26 G CA 0.075 44.609 45.100 -0.942 0.000 0.684 26 G HN 0.315 nan 8.290 nan 0.000 0.489 27 L N -0.566 120.384 121.223 -0.455 0.000 2.466 27 L HA 0.856 5.196 4.340 0.000 0.000 0.257 27 L C 0.189 176.884 176.870 -0.293 0.000 1.189 27 L CA -0.811 53.861 54.840 -0.280 0.000 0.813 27 L CB 0.652 42.630 42.059 -0.134 0.000 1.118 27 L HN 0.026 nan 8.230 nan 0.000 0.471 28 I N 1.715 122.163 120.570 -0.204 0.000 2.499 28 I HA 0.367 4.537 4.170 0.000 0.000 0.288 28 I C -0.485 175.593 176.117 -0.066 0.000 1.048 28 I CA -0.580 60.621 61.300 -0.164 0.000 1.062 28 I CB 1.858 39.710 38.000 -0.246 0.000 1.238 28 I HN 0.576 nan 8.210 nan 0.000 0.426 29 K N 6.933 127.315 120.400 -0.029 0.000 2.404 29 K HA 0.401 4.721 4.320 0.000 0.000 0.257 29 K C -1.723 174.890 176.600 0.022 0.000 1.026 29 K CA -0.377 55.902 56.287 -0.013 0.000 0.951 29 K CB 1.602 34.088 32.500 -0.024 0.000 1.203 29 K HN 0.460 nan 8.250 nan 0.000 0.446 30 V N 6.186 126.117 119.914 0.029 0.000 2.328 30 V HA 0.232 4.352 4.120 0.000 0.000 0.278 30 V C -0.280 175.829 176.094 0.024 0.000 1.021 30 V CA -0.158 62.174 62.300 0.052 0.000 0.838 30 V CB 0.345 32.221 31.823 0.087 0.000 0.999 30 V HN 0.959 nan 8.190 nan 0.000 0.447 31 N N 5.017 123.730 118.700 0.022 0.000 2.741 31 N HA -0.204 4.536 4.740 0.000 0.000 0.251 31 N C 1.032 176.544 175.510 0.003 0.000 1.112 31 N CA 1.988 55.045 53.050 0.011 0.000 0.750 31 N CB -1.335 37.157 38.487 0.009 0.000 1.119 31 N HN 1.543 nan 8.380 nan 0.000 0.561 32 G N -2.748 106.051 108.800 -0.002 0.000 2.399 32 G HA2 -0.291 3.669 3.960 0.000 0.000 0.216 32 G HA3 -0.291 3.669 3.960 0.000 0.000 0.216 32 G C 0.265 175.158 174.900 -0.012 0.000 1.096 32 G CA 0.364 45.459 45.100 -0.009 0.000 0.650 32 G HN 0.536 nan 8.290 nan 0.000 0.512 33 S N 3.543 119.237 115.700 -0.010 0.000 2.608 33 S HA 0.569 5.039 4.470 0.000 0.000 0.261 33 S C -1.983 172.601 174.600 -0.025 0.000 1.314 33 S CA -0.444 57.745 58.200 -0.018 0.000 0.992 33 S CB 1.481 64.669 63.200 -0.019 0.000 0.935 33 S HN 0.442 nan 8.310 nan 0.000 0.564 34 P HA 0.205 nan 4.420 nan 0.000 0.274 34 P C 1.051 178.316 177.300 -0.059 0.000 1.246 34 P CA -0.477 62.599 63.100 -0.040 0.000 0.795 34 P CB 0.428 32.107 31.700 -0.036 0.000 1.006 35 I N 1.853 122.388 120.570 -0.059 0.000 2.208 35 I HA -0.252 3.918 4.170 0.000 0.000 0.245 35 I C 2.142 178.147 176.117 -0.187 0.000 1.097 35 I CA 2.617 63.862 61.300 -0.093 0.000 1.363 35 I CB -1.094 36.898 38.000 -0.013 0.000 1.051 35 I HN 0.461 nan 8.210 nan 0.000 0.413 36 T N -1.390 113.099 114.554 -0.108 0.000 2.821 36 T HA -0.187 4.163 4.350 0.000 0.000 0.267 36 T C 1.927 176.560 174.700 -0.112 0.000 1.046 36 T CA 1.409 63.446 62.100 -0.106 0.000 1.139 36 T CB -0.858 67.979 68.868 -0.051 0.000 0.871 36 T HN 0.319 nan 8.240 nan 0.000 0.454 37 L N 1.245 122.416 121.223 -0.087 0.000 2.056 37 L HA 0.119 4.460 4.340 0.000 0.000 0.207 37 L C 2.612 179.437 176.870 -0.075 0.000 1.078 37 L CA 1.335 56.135 54.840 -0.067 0.000 0.749 37 L CB -0.680 41.353 42.059 -0.044 0.000 0.901 37 L HN 0.176 nan 8.230 nan 0.000 0.433 38 V N 0.655 120.515 119.914 -0.091 0.000 2.358 38 V HA -0.238 3.882 4.120 0.000 0.000 0.246 38 V C 2.399 178.439 176.094 -0.091 0.000 1.047 38 V CA 1.785 64.051 62.300 -0.058 0.000 1.035 38 V CB -0.909 30.887 31.823 -0.044 0.000 0.658 38 V HN 0.726 nan 8.190 nan 0.000 0.452 39 E N 1.639 121.704 120.200 -0.226 0.000 2.511 39 E HA 0.011 4.361 4.350 0.000 0.000 0.196 39 E C -1.691 174.808 176.600 -0.168 0.000 1.066 39 E CA -0.648 55.580 56.400 -0.286 0.000 0.871 39 E CB -1.102 28.241 29.700 -0.594 0.000 0.863 39 E HN 0.491 nan 8.360 nan 0.000 0.520 40 P HA -0.182 nan 4.420 nan 0.000 0.261 40 P C -0.418 176.838 177.300 -0.074 0.000 1.173 40 P CA 1.298 64.346 63.100 -0.087 0.000 0.760 40 P CB 0.339 31.996 31.700 -0.071 0.000 0.783 41 E N 1.591 121.764 120.200 -0.046 0.000 2.320 41 E HA -0.210 4.140 4.350 0.000 0.000 0.234 41 E C -0.697 175.892 176.600 -0.018 0.000 1.183 41 E CA 0.370 56.752 56.400 -0.028 0.000 0.713 41 E CB -2.478 27.203 29.700 -0.031 0.000 1.226 41 E HN 0.608 nan 8.360 nan 0.000 0.382 42 I N -2.391 118.179 120.570 0.000 0.000 2.439 42 I HA 0.268 4.438 4.170 0.000 0.000 0.283 42 I C 0.849 177.010 176.117 0.074 0.000 1.023 42 I CA -1.411 59.912 61.300 0.039 0.000 1.100 42 I CB 1.143 39.182 38.000 0.064 0.000 1.238 42 I HN -0.066 nan 8.210 nan 0.000 0.445 43 L N 3.890 125.147 121.223 0.056 0.000 2.141 43 L HA -0.067 4.273 4.340 0.000 0.000 0.209 43 L C 2.498 179.409 176.870 0.067 0.000 1.094 43 L CA 1.382 56.254 54.840 0.054 0.000 0.763 43 L CB -1.334 40.746 42.059 0.034 0.000 0.908 43 L HN 0.827 nan 8.230 nan 0.000 0.437 44 R N 0.575 121.119 120.500 0.075 0.000 2.096 44 R HA -0.196 4.144 4.340 0.000 0.000 0.235 44 R C 1.143 177.462 176.300 0.032 0.000 1.127 44 R CA 0.705 56.836 56.100 0.051 0.000 0.968 44 R CB -0.876 29.469 30.300 0.075 0.000 0.861 44 R HN 0.104 nan 8.270 nan 0.000 0.440 45 F N 2.192 122.122 119.950 -0.033 0.000 2.588 45 F HA 0.019 4.547 4.527 0.000 0.000 0.367 45 F C -0.175 175.600 175.800 -0.042 0.000 1.228 45 F CA 0.521 58.498 58.000 -0.038 0.000 1.289 45 F CB -0.280 38.734 39.000 0.024 0.000 1.738 45 F HN -0.058 nan 8.300 nan 0.000 0.680 46 K N 2.017 122.221 120.400 -0.328 0.000 3.129 46 K HA 0.137 4.457 4.320 0.000 0.000 0.241 46 K C 1.351 177.666 176.600 -0.475 0.000 1.239 46 K CA -0.199 55.924 56.287 -0.274 0.000 1.239 46 K CB 0.334 32.726 32.500 -0.180 0.000 1.347 46 K HN 0.333 nan 8.250 nan 0.000 0.435 47 V N -0.031 119.347 119.914 -0.894 0.000 2.407 47 V HA -0.227 3.893 4.120 0.000 0.000 0.248 47 V C 0.958 176.562 176.094 -0.818 0.000 1.055 47 V CA 1.485 63.169 62.300 -1.027 0.000 1.049 47 V CB -0.430 30.446 31.823 -1.578 0.000 0.662 47 V HN 0.462 nan 8.190 nan 0.000 0.455 48 Y N -0.170 120.017 120.300 -0.187 0.000 2.596 48 Y HA 0.217 4.767 4.550 0.000 0.000 0.316 48 Y C 2.027 177.910 175.900 -0.029 0.000 1.156 48 Y CA -0.372 57.709 58.100 -0.031 0.000 1.300 48 Y CB -0.339 38.191 38.460 0.117 0.000 1.130 48 Y HN 0.216 nan 8.280 nan 0.000 0.518 49 E N 0.777 120.949 120.200 -0.048 0.000 2.106 49 E HA -0.126 4.224 4.350 0.000 0.000 0.192 49 E C -0.654 175.944 176.600 -0.003 0.000 0.984 49 E CA 1.041 57.424 56.400 -0.029 0.000 0.806 49 E CB -1.165 28.488 29.700 -0.079 0.000 0.750 49 E HN 0.416 nan 8.360 nan 0.000 0.458 50 P HA -0.100 nan 4.420 nan 0.000 0.222 50 P C 1.707 179.035 177.300 0.047 0.000 1.147 50 P CA 0.920 64.023 63.100 0.005 0.000 0.790 50 P CB -0.124 31.565 31.700 -0.020 0.000 0.780 51 L N -0.945 120.331 121.223 0.088 0.000 2.027 51 L HA -0.091 4.250 4.340 0.000 0.000 0.206 51 L C 2.716 179.638 176.870 0.088 0.000 1.074 51 L CA 1.134 56.041 54.840 0.113 0.000 0.745 51 L CB -1.111 41.079 42.059 0.218 0.000 0.898 51 L HN -0.051 nan 8.230 nan 0.000 0.433 52 L N -0.167 121.104 121.223 0.080 0.000 2.083 52 L HA -0.199 4.141 4.340 0.000 0.000 0.209 52 L C 2.469 179.365 176.870 0.042 0.000 1.083 52 L CA 0.912 55.781 54.840 0.048 0.000 0.752 52 L CB -0.033 42.040 42.059 0.022 0.000 0.899 52 L HN 0.254 nan 8.230 nan 0.000 0.433 53 L N -0.121 121.128 121.223 0.043 0.000 2.265 53 L HA -0.145 4.196 4.340 0.000 0.000 0.215 53 L C 2.785 179.692 176.870 0.062 0.000 1.117 53 L CA 1.605 56.471 54.840 0.044 0.000 0.782 53 L CB -1.322 40.760 42.059 0.039 0.000 0.914 53 L HN 0.391 nan 8.230 nan 0.000 0.441 54 V N -2.308 117.650 119.914 0.073 0.000 2.380 54 V HA 0.075 4.195 4.120 0.000 0.000 0.251 54 V C 1.407 177.571 176.094 0.116 0.000 1.063 54 V CA 1.612 63.977 62.300 0.109 0.000 1.055 54 V CB -0.744 31.133 31.823 0.090 0.000 0.657 54 V HN 0.510 nan 8.190 nan 0.000 0.455 55 G N -0.166 108.682 108.800 0.080 0.000 2.152 55 G HA2 0.062 4.022 3.960 0.000 0.000 0.058 55 G HA3 0.062 4.022 3.960 0.000 0.000 0.058 55 G C -1.014 173.918 174.900 0.054 0.000 0.966 55 G CA -0.422 44.722 45.100 0.074 0.000 1.149 55 G HN 0.395 nan 8.290 nan 0.000 0.402 56 L N 3.013 124.269 121.223 0.056 0.000 2.534 56 L HA 0.287 4.627 4.340 0.000 0.000 0.271 56 L C -0.260 176.630 176.870 0.034 0.000 1.178 56 L CA -0.075 54.788 54.840 0.038 0.000 0.907 56 L CB 0.090 42.170 42.059 0.036 0.000 1.164 56 L HN 0.315 nan 8.230 nan 0.000 0.482 57 D N 3.554 123.973 120.400 0.031 0.000 2.581 57 D HA -0.017 4.623 4.640 0.000 0.000 0.238 57 D C 0.458 176.792 176.300 0.058 0.000 1.145 57 D CA 0.255 54.281 54.000 0.042 0.000 0.866 57 D CB 0.296 41.111 40.800 0.026 0.000 1.151 57 D HN 0.433 nan 8.370 nan 0.000 0.500 58 K N 1.539 121.965 120.400 0.042 0.000 2.298 58 K HA 0.396 4.716 4.320 0.000 0.000 0.280 58 K C -0.129 176.558 176.600 0.144 0.000 1.032 58 K CA -0.446 55.845 56.287 0.007 0.000 0.958 58 K CB 1.167 33.615 32.500 -0.087 0.000 0.978 58 K HN 0.445 nan 8.250 nan 0.000 0.472 59 F N 1.004 120.904 119.950 -0.083 0.000 1.771 59 F HA -0.157 4.370 4.527 0.000 0.000 0.252 59 F C 1.199 176.951 175.800 -0.080 0.000 1.272 59 F CA 0.649 58.603 58.000 -0.076 0.000 1.227 59 F CB -0.842 38.123 39.000 -0.058 0.000 2.086 59 F HN 0.534 nan 8.300 nan 0.000 0.104 60 S N 0.863 116.767 115.700 0.341 0.000 2.595 60 S HA -0.046 4.424 4.470 0.000 0.000 0.235 60 S C 0.684 175.297 174.600 0.022 0.000 0.974 60 S CA 1.644 59.957 58.200 0.190 0.000 0.942 60 S CB -1.166 62.125 63.200 0.152 0.000 0.766 60 S HN 0.659 nan 8.310 nan 0.000 0.536 61 N N -0.655 118.020 118.700 -0.042 0.000 2.143 61 N HA 0.289 5.029 4.740 0.000 0.000 0.229 61 N C -0.236 175.178 175.510 -0.160 0.000 1.294 61 N CA -0.432 52.563 53.050 -0.093 0.000 0.883 61 N CB 0.462 38.889 38.487 -0.100 0.000 1.148 61 N HN 0.160 nan 8.380 nan 0.000 0.511 62 I N -0.409 120.042 120.570 -0.199 0.000 3.322 62 I HA 0.544 4.714 4.170 0.000 0.000 0.313 62 I C -1.074 174.876 176.117 -0.279 0.000 1.129 62 I CA -0.628 60.533 61.300 -0.232 0.000 0.963 62 I CB 1.913 39.782 38.000 -0.218 0.000 1.273 62 I HN 0.023 nan 8.210 nan 0.000 0.473 63 D N 1.476 121.737 120.400 -0.232 0.000 2.736 63 D HA 0.547 5.187 4.640 0.000 0.000 0.223 63 D C -1.696 174.512 176.300 -0.152 0.000 1.231 63 D CA -0.215 53.645 54.000 -0.234 0.000 0.818 63 D CB 2.798 43.501 40.800 -0.162 0.000 1.587 63 D HN 0.445 nan 8.370 nan 0.000 0.463 64 I N 1.938 122.424 120.570 -0.140 0.000 2.569 64 I HA 0.426 4.596 4.170 0.000 0.000 0.290 64 I C -1.220 174.901 176.117 0.006 0.000 1.088 64 I CA -0.741 60.544 61.300 -0.025 0.000 1.047 64 I CB 1.645 39.676 38.000 0.052 0.000 1.237 64 I HN 0.256 nan 8.210 nan 0.000 0.421 65 R N 6.760 127.295 120.500 0.058 0.000 2.338 65 R HA 0.746 5.086 4.340 0.000 0.000 0.317 65 R C -2.031 174.348 176.300 0.132 0.000 0.968 65 R CA -0.462 55.669 56.100 0.050 0.000 0.849 65 R CB 1.932 32.222 30.300 -0.017 0.000 1.128 65 R HN 0.480 nan 8.270 nan 0.000 0.448 66 V N 4.543 124.522 119.914 0.108 0.000 2.760 66 V HA 0.565 4.685 4.120 0.000 0.000 0.309 66 V C -1.504 174.638 176.094 0.078 0.000 1.077 66 V CA -0.881 61.493 62.300 0.123 0.000 0.910 66 V CB 2.043 33.944 31.823 0.130 0.000 1.008 66 V HN 0.807 nan 8.190 nan 0.000 0.424 67 R N 4.166 124.704 120.500 0.063 0.000 2.445 67 R HA 0.798 5.138 4.340 0.000 0.000 0.308 67 R C -1.796 174.496 176.300 -0.014 0.000 0.961 67 R CA -0.318 55.798 56.100 0.027 0.000 0.862 67 R CB 1.731 32.053 30.300 0.036 0.000 1.144 67 R HN 0.652 nan 8.270 nan 0.000 0.447 68 V N 4.740 124.648 119.914 -0.010 0.000 2.623 68 V HA 0.750 4.870 4.120 0.000 0.000 0.304 68 V C -1.548 174.530 176.094 -0.025 0.000 1.054 68 V CA 0.095 62.377 62.300 -0.030 0.000 0.882 68 V CB 2.158 33.977 31.823 -0.007 0.000 1.002 68 V HN 1.030 nan 8.190 nan 0.000 0.424 69 T N 2.191 116.730 114.554 -0.025 0.000 2.952 69 T HA 0.886 5.236 4.350 0.000 0.000 0.305 69 T C -0.189 174.507 174.700 -0.006 0.000 1.064 69 T CA -0.156 61.935 62.100 -0.015 0.000 1.008 69 T CB 1.264 70.133 68.868 0.003 0.000 1.078 69 T HN 2.393 nan 8.240 nan 0.000 0.459 70 G N 0.095 108.886 108.800 -0.015 0.000 2.906 70 G HA2 0.511 4.471 3.960 0.000 0.000 0.686 70 G HA3 0.511 4.471 3.960 0.000 0.000 0.686 70 G C 0.388 175.281 174.900 -0.012 0.000 1.170 70 G CA 0.269 45.368 45.100 -0.002 0.000 0.775 70 G HN 2.593 nan 8.290 nan 0.000 0.630 71 G N 0.207 109.001 108.800 -0.009 0.000 2.509 71 G HA2 0.489 4.449 3.960 0.000 0.000 0.259 71 G HA3 0.489 4.449 3.960 0.000 0.000 0.259 71 G C 1.134 176.019 174.900 -0.026 0.000 1.169 71 G CA 1.201 46.297 45.100 -0.006 0.000 0.953 71 G HN 2.716 nan 8.290 nan 0.000 0.563 72 G N -3.207 105.587 108.800 -0.009 0.000 2.816 72 G HA2 0.622 4.582 3.960 0.000 0.000 0.288 72 G HA3 0.622 4.582 3.960 0.000 0.000 0.288 72 G C 0.300 175.197 174.900 -0.005 0.000 1.334 72 G CA 0.623 45.716 45.100 -0.012 0.000 0.978 72 G HN 0.841 nan 8.290 nan 0.000 0.493 73 H N -1.087 118.031 119.070 0.079 0.000 2.421 73 H HA -0.060 4.497 4.556 0.000 0.000 0.298 73 H C 2.542 177.962 175.328 0.153 0.000 1.087 73 H CA 1.580 57.690 56.048 0.103 0.000 1.330 73 H CB 0.103 29.912 29.762 0.079 0.000 1.388 73 H HN 0.160 nan 8.280 nan 0.000 0.526 74 V N -0.498 119.576 119.914 0.267 0.000 2.323 74 V HA -0.241 3.879 4.120 0.000 0.000 0.244 74 V C 2.487 178.788 176.094 0.345 0.000 1.041 74 V CA 1.869 64.338 62.300 0.282 0.000 1.025 74 V CB -0.585 31.383 31.823 0.243 0.000 0.656 74 V HN 0.459 nan 8.190 nan 0.000 0.451 75 S N -0.578 115.251 115.700 0.214 0.000 2.368 75 S HA -0.276 4.194 4.470 0.000 0.000 0.225 75 S C 2.050 176.758 174.600 0.181 0.000 1.030 75 S CA 1.937 60.236 58.200 0.165 0.000 0.999 75 S CB -0.237 62.999 63.200 0.060 0.000 0.844 75 S HN 0.701 nan 8.310 nan 0.000 0.459 76 Q N 0.092 119.972 119.800 0.133 0.000 2.124 76 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 76 Q C 2.300 178.362 176.000 0.103 0.000 0.977 76 Q CA 1.661 57.521 55.803 0.096 0.000 0.850 76 Q CB -0.337 28.452 28.738 0.085 0.000 0.901 76 Q HN 0.470 nan 8.270 nan 0.000 0.429 77 V N 0.155 120.152 119.914 0.138 0.000 2.392 77 V HA -0.277 3.843 4.120 0.000 0.000 0.249 77 V C 1.684 177.585 176.094 -0.321 0.000 1.059 77 V CA 1.806 64.042 62.300 -0.107 0.000 1.051 77 V CB -0.665 31.065 31.823 -0.155 0.000 0.658 77 V HN 0.347 nan 8.190 nan 0.000 0.455 78 Y N 0.386 120.616 120.300 -0.116 0.000 2.220 78 Y HA -0.048 4.502 4.550 0.000 0.000 0.291 78 Y C 2.512 178.338 175.900 -0.123 0.000 1.129 78 Y CA 1.276 59.303 58.100 -0.123 0.000 1.161 78 Y CB -0.801 37.615 38.460 -0.073 0.000 0.997 78 Y HN 0.175 nan 8.280 nan 0.000 0.522 79 A N 0.263 123.122 122.820 0.064 0.000 1.877 79 A HA -0.141 4.179 4.320 0.000 0.000 0.216 79 A C 2.117 179.645 177.584 -0.093 0.000 1.186 79 A CA 1.637 53.671 52.037 -0.005 0.000 0.620 79 A CB -0.795 18.193 19.000 -0.020 0.000 0.822 79 A HN 0.357 nan 8.150 nan 0.000 0.443 80 I N -0.332 120.159 120.570 -0.132 0.000 2.286 80 I HA -0.195 3.975 4.170 0.000 0.000 0.248 80 I C 2.521 178.459 176.117 -0.298 0.000 1.115 80 I CA 1.689 62.874 61.300 -0.193 0.000 1.392 80 I CB -1.215 36.679 38.000 -0.177 0.000 1.065 80 I HN 0.455 nan 8.210 nan 0.000 0.418 81 R N 1.042 121.329 120.500 -0.355 0.000 2.081 81 R HA -0.196 4.144 4.340 0.000 0.000 0.235 81 R C 2.251 178.428 176.300 -0.206 0.000 1.131 81 R CA 1.494 57.371 56.100 -0.371 0.000 0.960 81 R CB -0.022 30.049 30.300 -0.381 0.000 0.856 81 R HN 0.459 nan 8.270 nan 0.000 0.436 82 Q N -0.483 119.242 119.800 -0.124 0.000 2.119 82 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 82 Q C 2.148 178.115 176.000 -0.055 0.000 0.972 82 Q CA 1.318 57.086 55.803 -0.059 0.000 0.847 82 Q CB -0.039 28.694 28.738 -0.009 0.000 0.903 82 Q HN 0.418 nan 8.270 nan 0.000 0.433 83 A N 1.319 124.086 122.820 -0.087 0.000 1.851 83 A HA -0.204 4.116 4.320 0.000 0.000 0.216 83 A C 2.039 179.588 177.584 -0.058 0.000 1.195 83 A CA 1.226 53.216 52.037 -0.079 0.000 0.622 83 A CB -0.753 18.171 19.000 -0.128 0.000 0.831 83 A HN 0.396 nan 8.150 nan 0.000 0.444 84 I N -0.608 119.911 120.570 -0.084 0.000 2.454 84 I HA -0.233 3.937 4.170 0.000 0.000 0.254 84 I C 2.641 178.748 176.117 -0.015 0.000 1.156 84 I CA 1.022 62.300 61.300 -0.036 0.000 1.433 84 I CB -0.070 37.909 38.000 -0.035 0.000 1.082 84 I HN 0.365 nan 8.210 nan 0.000 0.432 85 A N 0.303 123.103 122.820 -0.034 0.000 1.898 85 A HA -0.249 4.071 4.320 0.000 0.000 0.216 85 A C 2.243 179.839 177.584 0.021 0.000 1.181 85 A CA 1.859 53.894 52.037 -0.005 0.000 0.620 85 A CB -0.425 18.565 19.000 -0.016 0.000 0.819 85 A HN 0.314 nan 8.150 nan 0.000 0.442 86 K N -0.236 120.173 120.400 0.015 0.000 2.031 86 K HA 0.029 4.349 4.320 0.000 0.000 0.205 86 K C 1.946 178.571 176.600 0.042 0.000 1.049 86 K CA 1.541 57.846 56.287 0.031 0.000 0.939 86 K CB -0.891 31.629 32.500 0.033 0.000 0.717 86 K HN 0.289 nan 8.250 nan 0.000 0.438 87 G N 0.920 109.739 108.800 0.031 0.000 2.422 87 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 87 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 87 G C 1.408 176.361 174.900 0.087 0.000 1.146 87 G CA 0.978 46.104 45.100 0.044 0.000 0.769 87 G HN 0.332 nan 8.290 nan 0.000 0.547 88 L N 0.496 121.767 121.223 0.079 0.000 2.187 88 L HA 0.039 4.379 4.340 0.000 0.000 0.213 88 L C 2.703 179.687 176.870 0.191 0.000 1.100 88 L CA 1.229 56.137 54.840 0.113 0.000 0.765 88 L CB -0.272 41.838 42.059 0.086 0.000 0.904 88 L HN 0.083 nan 8.230 nan 0.000 0.437 89 V N -0.787 119.211 119.914 0.139 0.000 2.407 89 V HA -0.147 3.974 4.120 0.000 0.000 0.245 89 V C 2.594 178.761 176.094 0.121 0.000 1.041 89 V CA 1.413 63.794 62.300 0.136 0.000 1.040 89 V CB -0.134 31.739 31.823 0.084 0.000 0.671 89 V HN 0.576 nan 8.190 nan 0.000 0.455 90 A N -1.080 121.796 122.820 0.094 0.000 1.902 90 A HA -0.267 4.053 4.320 0.000 0.000 0.217 90 A C 2.117 179.715 177.584 0.023 0.000 1.181 90 A CA 2.140 54.203 52.037 0.043 0.000 0.623 90 A CB -0.889 18.134 19.000 0.038 0.000 0.818 90 A HN 0.720 nan 8.150 nan 0.000 0.443 91 Y N -0.314 119.996 120.300 0.016 0.000 2.097 91 Y HA -0.134 4.416 4.550 0.000 0.000 0.282 91 Y C 0.850 176.725 175.900 -0.042 0.000 1.152 91 Y CA 2.152 60.263 58.100 0.019 0.000 1.136 91 Y CB 0.051 38.569 38.460 0.098 0.000 0.975 91 Y HN 0.410 nan 8.280 nan 0.000 0.498 92 H N -0.605 118.673 119.070 0.346 0.000 3.026 92 H HA 0.193 4.749 4.556 0.000 0.000 0.352 92 H C 0.291 175.725 175.328 0.176 0.000 1.090 92 H CA -0.419 55.764 56.048 0.224 0.000 1.268 92 H CB 1.991 31.964 29.762 0.352 0.000 1.816 92 H HN 0.287 nan 8.280 nan 0.000 0.518 93 Q N 1.809 121.710 119.800 0.168 0.000 2.124 93 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 93 Q C 1.457 177.508 176.000 0.085 0.000 0.977 93 Q CA 1.369 57.232 55.803 0.099 0.000 0.850 93 Q CB 0.360 29.129 28.738 0.052 0.000 0.901 93 Q HN 0.462 nan 8.270 nan 0.000 0.429 94 K N -0.027 120.393 120.400 0.034 0.000 2.026 94 K HA -0.164 4.156 4.320 0.000 0.000 0.208 94 K C 1.915 178.448 176.600 -0.112 0.000 1.048 94 K CA 1.522 57.740 56.287 -0.115 0.000 0.929 94 K CB -0.204 32.100 32.500 -0.326 0.000 0.713 94 K HN 0.179 nan 8.250 nan 0.000 0.439 95 Y N 1.399 121.777 120.300 0.130 0.000 2.114 95 Y HA -0.127 4.423 4.550 0.000 0.000 0.284 95 Y C 1.200 177.150 175.900 0.084 0.000 1.143 95 Y CA 0.372 58.534 58.100 0.103 0.000 1.135 95 Y CB -0.539 38.000 38.460 0.131 0.000 0.980 95 Y HN -0.246 nan 8.280 nan 0.000 0.499 96 V N 3.378 123.450 119.914 0.263 0.000 2.485 96 V HA -0.021 4.099 4.120 0.000 0.000 0.287 96 V C 0.051 176.208 176.094 0.105 0.000 1.022 96 V CA -0.175 62.222 62.300 0.161 0.000 1.067 96 V CB -0.004 31.898 31.823 0.130 0.000 0.967 96 V HN 0.348 nan 8.190 nan 0.000 0.479 97 D N 3.999 124.450 120.400 0.086 0.000 2.733 97 D HA 0.100 4.740 4.640 0.000 0.000 0.239 97 D C 0.597 176.924 176.300 0.046 0.000 1.225 97 D CA -0.576 53.459 54.000 0.057 0.000 1.168 97 D CB -0.094 40.739 40.800 0.055 0.000 1.110 97 D HN 0.511 nan 8.370 nan 0.000 0.440 98 E N 0.370 120.594 120.200 0.040 0.000 1.858 98 E HA 0.086 4.436 4.350 0.000 0.000 0.267 98 E C -0.422 176.209 176.600 0.052 0.000 1.215 98 E CA 0.211 56.635 56.400 0.039 0.000 0.952 98 E CB -0.334 29.389 29.700 0.037 0.000 1.058 98 E HN 0.424 nan 8.360 nan 0.000 0.407 99 Q N 1.368 121.202 119.800 0.056 0.000 7.952 99 Q HA -0.108 4.232 4.340 0.000 0.000 0.369 99 Q C 1.362 177.389 176.000 0.045 0.000 0.943 99 Q CA 0.338 56.178 55.803 0.061 0.000 0.540 99 Q CB -0.942 27.826 28.738 0.050 0.000 0.157 99 Q HN 0.389 nan 8.270 nan 0.000 0.899 100 S N 1.131 116.853 115.700 0.037 0.000 2.341 100 S HA 0.032 4.502 4.470 0.000 0.000 0.204 100 S C 1.466 176.084 174.600 0.031 0.000 1.038 100 S CA 1.023 59.243 58.200 0.034 0.000 1.013 100 S CB -0.104 63.120 63.200 0.040 0.000 0.994 100 S HN 0.140 nan 8.310 nan 0.000 0.430 101 K N 0.786 121.209 120.400 0.038 0.000 2.108 101 K HA 0.260 4.580 4.320 0.000 0.000 0.204 101 K C 1.701 178.312 176.600 0.019 0.000 1.036 101 K CA 0.790 57.095 56.287 0.031 0.000 0.965 101 K CB -0.482 32.044 32.500 0.043 0.000 0.804 101 K HN 0.364 nan 8.250 nan 0.000 0.454 102 N N -0.517 118.195 118.700 0.021 0.000 3.342 102 N HA 0.015 4.755 4.740 0.000 0.000 0.211 102 N C 1.189 176.712 175.510 0.021 0.000 1.380 102 N CA -0.095 52.963 53.050 0.014 0.000 1.192 102 N CB 0.629 39.122 38.487 0.010 0.000 1.060 102 N HN -0.084 nan 8.380 nan 0.000 0.743 103 E N 0.632 120.851 120.200 0.032 0.000 2.112 103 E HA -0.032 4.318 4.350 0.000 0.000 0.190 103 E C 1.754 178.383 176.600 0.048 0.000 0.979 103 E CA 0.679 57.103 56.400 0.040 0.000 0.814 103 E CB 0.200 29.925 29.700 0.041 0.000 0.762 103 E HN 0.260 nan 8.360 nan 0.000 0.460 104 L N 1.479 122.736 121.223 0.056 0.000 2.291 104 L HA -0.113 4.227 4.340 0.000 0.000 0.214 104 L C 2.190 179.089 176.870 0.049 0.000 1.120 104 L CA 1.197 56.071 54.840 0.056 0.000 0.799 104 L CB -0.357 41.744 42.059 0.069 0.000 0.925 104 L HN -0.006 nan 8.230 nan 0.000 0.446 105 K N 0.455 120.882 120.400 0.045 0.000 1.978 105 K HA -0.164 4.156 4.320 0.000 0.000 0.214 105 K C 0.608 177.228 176.600 0.033 0.000 1.049 105 K CA 1.364 57.672 56.287 0.035 0.000 0.939 105 K CB 0.229 32.743 32.500 0.024 0.000 0.721 105 K HN 0.094 nan 8.250 nan 0.000 0.441 106 K N -2.772 117.648 120.400 0.033 0.000 3.040 106 K HA 0.436 4.757 4.320 0.000 0.000 0.300 106 K C -2.221 174.391 176.600 0.019 0.000 1.092 106 K CA 0.047 56.355 56.287 0.033 0.000 0.831 106 K CB 0.833 33.335 32.500 0.004 0.000 1.469 106 K HN 0.233 nan 8.250 nan 0.000 0.365 107 A N 0.867 123.698 122.820 0.018 0.000 2.588 107 A HA 0.651 4.972 4.320 0.000 0.000 0.290 107 A C -0.223 177.355 177.584 -0.010 0.000 1.136 107 A CA -0.636 51.410 52.037 0.017 0.000 0.681 107 A CB 0.125 19.168 19.000 0.072 0.000 1.282 107 A HN 0.472 nan 8.150 nan 0.000 0.421 108 F N 0.503 120.441 119.950 -0.022 0.000 2.046 108 F HA -0.137 4.390 4.527 0.000 0.000 0.297 108 F C 2.489 178.253 175.800 -0.059 0.000 1.123 108 F CA 3.125 61.106 58.000 -0.031 0.000 1.199 108 F CB 0.018 38.998 39.000 -0.034 0.000 0.972 108 F HN 0.794 nan 8.300 nan 0.000 0.474 109 T N -5.431 109.198 114.554 0.126 0.000 3.349 109 T HA 0.203 4.553 4.350 0.000 0.000 0.169 109 T C 0.738 175.279 174.700 -0.263 0.000 0.938 109 T CA -0.086 61.984 62.100 -0.050 0.000 1.017 109 T CB -0.655 68.193 68.868 -0.034 0.000 1.476 109 T HN -0.104 nan 8.240 nan 0.000 0.327 110 S N 1.704 117.269 115.700 -0.226 0.000 2.563 110 S HA 0.324 4.794 4.470 0.000 0.000 0.284 110 S C -0.981 173.437 174.600 -0.304 0.000 1.331 110 S CA -0.307 57.694 58.200 -0.332 0.000 1.047 110 S CB -0.326 62.795 63.200 -0.132 0.000 0.859 110 S HN 0.388 nan 8.310 nan 0.000 0.514 111 Y N 1.969 122.290 120.300 0.035 0.000 2.365 111 Y HA 0.165 4.715 4.550 0.000 0.000 0.340 111 Y C 1.447 177.365 175.900 0.030 0.000 1.016 111 Y CA -0.866 57.252 58.100 0.031 0.000 1.196 111 Y CB 0.213 38.689 38.460 0.026 0.000 1.167 111 Y HN 0.633 nan 8.280 nan 0.000 0.509 112 D N 2.212 122.709 120.400 0.161 0.000 2.074 112 D HA -0.107 4.533 4.640 0.000 0.000 0.221 112 D C 1.689 178.057 176.300 0.114 0.000 0.972 112 D CA 1.482 55.547 54.000 0.107 0.000 0.901 112 D CB 0.170 41.016 40.800 0.077 0.000 1.047 112 D HN 0.589 nan 8.370 nan 0.000 0.453 113 R N -0.617 119.937 120.500 0.090 0.000 2.128 113 R HA 0.065 4.405 4.340 0.000 0.000 0.211 113 R C 0.238 176.582 176.300 0.074 0.000 1.067 113 R CA 0.368 56.509 56.100 0.069 0.000 1.010 113 R CB 0.169 30.488 30.300 0.031 0.000 0.922 113 R HN 0.065 nan 8.270 nan 0.000 0.457 114 T N 1.674 116.281 114.554 0.089 0.000 3.704 114 T HA -0.133 4.217 4.350 0.000 0.000 0.388 114 T C 0.736 175.431 174.700 -0.009 0.000 0.763 114 T CA 0.229 62.363 62.100 0.057 0.000 2.005 114 T CB -1.292 67.608 68.868 0.054 0.000 1.752 114 T HN 0.240 nan 8.240 nan 0.000 0.747 115 L N -0.365 120.860 121.223 0.004 0.000 2.201 115 L HA -0.015 4.325 4.340 0.000 0.000 0.212 115 L C 2.378 179.240 176.870 -0.013 0.000 1.105 115 L CA 0.880 55.712 54.840 -0.014 0.000 0.775 115 L CB -0.225 41.824 42.059 -0.017 0.000 0.913 115 L HN 0.435 nan 8.230 nan 0.000 0.440 116 L N -0.301 120.921 121.223 -0.001 0.000 2.456 116 L HA 0.031 4.371 4.340 0.000 0.000 0.224 116 L C 0.799 177.662 176.870 -0.011 0.000 1.148 116 L CA 1.175 56.017 54.840 0.003 0.000 0.825 116 L CB -0.054 42.014 42.059 0.016 0.000 0.937 116 L HN 0.058 nan 8.230 nan 0.000 0.450 117 I N -0.294 120.252 120.570 -0.039 0.000 2.577 117 I HA 0.502 4.672 4.170 0.000 0.000 0.305 117 I C -0.129 175.955 176.117 -0.055 0.000 0.986 117 I CA -0.735 60.529 61.300 -0.060 0.000 1.189 117 I CB 1.467 39.391 38.000 -0.127 0.000 1.355 117 I HN -0.014 nan 8.210 nan 0.000 0.476 118 A N 5.789 128.583 122.820 -0.044 0.000 2.253 118 A HA 0.202 4.522 4.320 0.000 0.000 0.316 118 A C -0.364 177.187 177.584 -0.055 0.000 1.327 118 A CA -0.562 51.457 52.037 -0.029 0.000 0.917 118 A CB 0.099 19.095 19.000 -0.006 0.000 1.162 118 A HN 0.759 nan 8.150 nan 0.000 0.535 119 D N 2.815 123.175 120.400 -0.068 0.000 2.426 119 D HA -0.044 4.596 4.640 0.000 0.000 0.261 119 D C 1.083 177.338 176.300 -0.076 0.000 1.245 119 D CA 0.650 54.592 54.000 -0.096 0.000 0.917 119 D CB 0.834 41.557 40.800 -0.127 0.000 1.123 119 D HN 0.489 nan 8.370 nan 0.000 0.508 120 S N 3.919 119.579 115.700 -0.066 0.000 2.522 120 S HA -0.031 4.439 4.470 0.000 0.000 0.227 120 S C 0.751 175.320 174.600 -0.050 0.000 0.986 120 S CA -0.017 58.154 58.200 -0.048 0.000 0.929 120 S CB 0.164 63.343 63.200 -0.036 0.000 0.769 120 S HN 0.433 nan 8.310 nan 0.000 0.529 121 R N 1.692 122.152 120.500 -0.067 0.000 2.538 121 R HA 0.210 4.550 4.340 0.000 0.000 0.282 121 R C 0.142 176.404 176.300 -0.062 0.000 1.009 121 R CA 0.602 56.662 56.100 -0.065 0.000 1.063 121 R CB 0.315 30.565 30.300 -0.084 0.000 0.945 121 R HN 0.341 nan 8.270 nan 0.000 0.414 122 R N 2.227 122.700 120.500 -0.046 0.000 2.912 122 R HA 0.265 4.605 4.340 0.000 0.000 0.262 122 R C -1.272 175.009 176.300 -0.033 0.000 1.057 122 R CA -1.691 54.387 56.100 -0.037 0.000 0.981 122 R CB 0.758 31.044 30.300 -0.025 0.000 1.201 122 R HN 0.476 nan 8.270 nan 0.000 0.484 123 P HA -0.221 nan 4.420 nan 0.000 0.213 123 P C -0.744 176.545 177.300 -0.018 0.000 1.176 123 P CA 1.375 64.463 63.100 -0.020 0.000 0.919 123 P CB 0.282 31.975 31.700 -0.012 0.000 0.791 124 E N -2.058 118.134 120.200 -0.015 0.000 7.152 124 E HA 0.006 4.356 4.350 0.000 0.000 0.381 124 E C -2.692 173.903 176.600 -0.009 0.000 0.776 124 E CA -0.563 55.829 56.400 -0.014 0.000 2.022 124 E CB -0.980 28.709 29.700 -0.019 0.000 0.880 124 E HN 0.022 nan 8.360 nan 0.000 0.264 125 P HA 0.188 nan 4.420 nan 0.000 0.274 125 P C -0.940 176.359 177.300 -0.001 0.000 1.231 125 P CA -0.140 62.961 63.100 0.001 0.000 0.790 125 P CB 0.508 32.212 31.700 0.007 0.000 0.951 126 K N 2.236 122.642 120.400 0.011 0.000 2.276 126 K HA 0.230 4.550 4.320 0.000 0.000 0.285 126 K C -0.099 176.506 176.600 0.008 0.000 1.062 126 K CA -0.485 55.808 56.287 0.009 0.000 0.918 126 K CB 0.583 33.099 32.500 0.027 0.000 1.055 126 K HN 0.245 nan 8.250 nan 0.000 0.477 127 K N 2.484 122.857 120.400 -0.045 0.000 2.154 127 K HA 0.203 4.523 4.320 0.000 0.000 0.264 127 K C -0.046 176.487 176.600 -0.112 0.000 1.008 127 K CA -0.397 55.812 56.287 -0.131 0.000 0.937 127 K CB 0.223 32.564 32.500 -0.266 0.000 1.002 127 K HN 0.348 nan 8.250 nan 0.000 0.469 128 F N -0.907 119.059 119.950 0.028 0.000 2.406 128 F HA 0.481 5.008 4.527 0.000 0.000 0.327 128 F C 1.341 177.174 175.800 0.055 0.000 1.153 128 F CA -0.433 57.589 58.000 0.036 0.000 1.218 128 F CB 0.166 39.183 39.000 0.028 0.000 1.215 128 F HN 0.625 nan 8.300 nan 0.000 0.570 129 G N 0.137 109.114 108.800 0.295 0.000 2.179 129 G HA2 0.017 3.977 3.960 0.000 0.000 0.260 129 G HA3 0.017 3.977 3.960 0.000 0.000 0.260 129 G C 0.132 175.147 174.900 0.193 0.000 0.977 129 G CA -0.115 45.139 45.100 0.257 0.000 0.641 129 G HN 1.637 nan 8.290 nan 0.000 0.533 130 G N -0.999 107.859 108.800 0.095 0.000 2.638 130 G HA2 0.622 4.582 3.960 0.000 0.000 0.302 130 G HA3 0.622 4.582 3.960 0.000 0.000 0.302 130 G C 0.430 175.379 174.900 0.082 0.000 1.365 130 G CA 0.242 45.388 45.100 0.076 0.000 0.987 130 G HN 0.203 nan 8.290 nan 0.000 0.495 131 K N 1.001 121.459 120.400 0.096 0.000 1.984 131 K HA -0.023 4.297 4.320 0.000 0.000 0.209 131 K C 2.537 179.163 176.600 0.042 0.000 1.046 131 K CA 1.552 57.883 56.287 0.075 0.000 0.934 131 K CB -0.025 32.521 32.500 0.077 0.000 0.717 131 K HN 0.508 nan 8.250 nan 0.000 0.438 132 G N -0.422 108.393 108.800 0.024 0.000 2.396 132 G HA2 0.123 4.083 3.960 0.000 0.000 0.214 132 G HA3 0.123 4.083 3.960 0.000 0.000 0.214 132 G C 0.818 175.718 174.900 -0.001 0.000 1.166 132 G CA 1.026 46.132 45.100 0.010 0.000 0.793 132 G HN 0.464 nan 8.290 nan 0.000 0.533 133 A N -1.545 121.266 122.820 -0.015 0.000 3.569 133 A HA -0.038 4.283 4.320 0.000 0.000 0.160 133 A C 1.889 179.442 177.584 -0.051 0.000 1.298 133 A CA 0.813 52.830 52.037 -0.033 0.000 1.175 133 A CB -0.904 18.081 19.000 -0.025 0.000 0.815 133 A HN 0.070 nan 8.150 nan 0.000 0.392 134 R N 1.964 122.438 120.500 -0.042 0.000 2.062 134 R HA 0.096 4.436 4.340 0.000 0.000 0.226 134 R C 1.348 177.616 176.300 -0.053 0.000 1.125 134 R CA 1.296 57.366 56.100 -0.050 0.000 0.966 134 R CB -1.259 29.017 30.300 -0.040 0.000 0.861 134 R HN 1.017 nan 8.270 nan 0.000 0.433 135 S N 2.177 117.856 115.700 -0.035 0.000 2.537 135 S HA 0.121 4.591 4.470 0.000 0.000 0.286 135 S C 0.270 174.844 174.600 -0.043 0.000 1.299 135 S CA -0.476 57.704 58.200 -0.033 0.000 1.067 135 S CB 1.199 64.394 63.200 -0.008 0.000 0.864 135 S HN 0.211 nan 8.310 nan 0.000 0.494 136 R N 2.327 122.772 120.500 -0.091 0.000 2.664 136 R HA 0.529 4.869 4.340 0.000 0.000 0.286 136 R C -0.367 175.825 176.300 -0.181 0.000 0.967 136 R CA -1.169 54.824 56.100 -0.180 0.000 0.933 136 R CB 0.687 30.796 30.300 -0.318 0.000 1.146 136 R HN 0.747 nan 8.270 nan 0.000 0.468 137 F N 1.045 120.989 119.950 -0.010 0.000 2.506 137 F HA 0.246 4.773 4.527 0.000 0.000 0.351 137 F C 0.205 176.000 175.800 -0.009 0.000 1.136 137 F CA -0.804 57.193 58.000 -0.005 0.000 1.298 137 F CB 0.364 39.365 39.000 0.003 0.000 1.145 137 F HN 0.422 nan 8.300 nan 0.000 0.593 138 Q N 2.462 122.347 119.800 0.141 0.000 2.312 138 Q HA 0.341 4.681 4.340 0.000 0.000 0.236 138 Q C -0.925 175.189 176.000 0.190 0.000 0.965 138 Q CA -0.479 55.357 55.803 0.054 0.000 0.894 138 Q CB 0.917 29.681 28.738 0.043 0.000 1.225 138 Q HN 0.584 nan 8.270 nan 0.000 0.478 139 K N 0.926 121.373 120.400 0.079 0.000 2.123 139 K HA 0.605 4.925 4.320 0.000 0.000 0.248 139 K C -0.745 175.872 176.600 0.027 0.000 0.969 139 K CA -0.511 55.837 56.287 0.102 0.000 0.882 139 K CB 1.830 34.353 32.500 0.038 0.000 1.080 139 K HN 0.695 nan 8.250 nan 0.000 0.441 140 S N -0.182 115.533 115.700 0.026 0.000 2.740 140 S HA 0.335 4.805 4.470 0.000 0.000 0.300 140 S C 0.695 175.274 174.600 -0.035 0.000 1.147 140 S CA -0.601 57.605 58.200 0.009 0.000 0.871 140 S CB 0.340 63.603 63.200 0.106 0.000 1.173 140 S HN 0.532 nan 8.310 nan 0.000 0.510 141 Y N 1.252 121.570 120.300 0.029 0.000 2.181 141 Y HA 0.017 4.567 4.550 0.000 0.000 0.288 141 Y C 1.671 177.585 175.900 0.024 0.000 1.146 141 Y CA 1.816 59.930 58.100 0.024 0.000 1.164 141 Y CB -0.189 38.281 38.460 0.017 0.000 0.982 141 Y HN 0.627 nan 8.280 nan 0.000 0.515 142 R N 0.000 120.618 120.500 0.197 0.000 2.786 142 R HA 0.000 4.340 4.340 0.000 0.000 0.208 142 R CA 0.000 56.166 56.100 0.110 0.000 0.921 142 R CB 0.000 30.343 30.300 0.071 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535