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 1vel_1_B DATA FIRST_RESID 3 DATA SEQUENCE SFTIPGLSDK KASDVADLLQ KQLSTYNDLH LTLKHVHWNV VGPNFIGVHE DATA SEQUENCE MIDPQVELVR GYADEVAERI ATLGKSPKGT PGAIIKDRTW DDYSVERDTV DATA SEQUENCE QAHLAALDLV YNGVIEDTRK SIEKLEDLDL VSQDLLIAHA GELEKFQWFV DATA SEQUENCE RAHLESAGGQ LTH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.733 174.600 0.222 0.000 1.055 3 S CA 0.000 58.243 58.200 0.072 0.000 1.107 3 S CB 0.000 63.252 63.200 0.087 0.000 0.593 4 F N -1.150 118.801 119.950 0.001 0.000 2.579 4 F HA 0.492 5.019 4.527 0.000 0.000 0.305 4 F C -1.224 174.577 175.800 0.001 0.000 1.009 4 F CA 0.125 58.126 58.000 0.001 0.000 0.860 4 F CB -0.289 38.713 39.000 0.002 0.000 1.779 4 F HN 0.581 nan 8.300 nan 0.000 0.507 5 T N 4.263 118.934 114.554 0.196 0.000 2.731 5 T HA 0.650 5.000 4.350 0.000 0.000 0.300 5 T C -0.858 173.931 174.700 0.149 0.000 1.283 5 T CA -0.688 61.438 62.100 0.043 0.000 1.005 5 T CB 1.270 70.105 68.868 -0.055 0.000 1.420 5 T HN 0.826 nan 8.240 nan 0.000 0.503 6 I N 3.055 123.675 120.570 0.082 0.000 2.742 6 I HA 0.143 4.313 4.170 0.000 0.000 0.287 6 I C -1.968 174.184 176.117 0.058 0.000 1.186 6 I CA -1.193 60.153 61.300 0.077 0.000 1.417 6 I CB 0.490 38.516 38.000 0.043 0.000 1.377 6 I HN 0.461 nan 8.210 nan 0.000 0.556 7 P HA -0.008 nan 4.420 nan 0.000 0.252 7 P C 0.693 178.009 177.300 0.027 0.000 1.183 7 P CA 0.752 63.877 63.100 0.041 0.000 0.973 7 P CB 0.111 31.832 31.700 0.035 0.000 0.990 8 G N 2.028 110.842 108.800 0.023 0.000 2.273 8 G HA2 -0.122 3.838 3.960 0.000 0.000 0.162 8 G HA3 -0.122 3.838 3.960 0.000 0.000 0.162 8 G C -0.326 174.579 174.900 0.009 0.000 1.006 8 G CA -0.608 44.500 45.100 0.014 0.000 0.704 8 G HN 0.417 nan 8.290 nan 0.000 0.487 9 L N 2.192 123.421 121.223 0.011 0.000 2.346 9 L HA 0.675 5.015 4.340 0.000 0.000 0.274 9 L C 0.800 177.670 176.870 0.001 0.000 1.007 9 L CA -0.774 54.068 54.840 0.002 0.000 0.818 9 L CB 2.091 44.148 42.059 -0.002 0.000 1.284 9 L HN 0.324 nan 8.230 nan 0.000 0.424 10 S N -0.667 115.030 115.700 -0.005 0.000 2.545 10 S HA 0.132 4.602 4.470 0.000 0.000 0.275 10 S C 0.356 174.947 174.600 -0.014 0.000 1.299 10 S CA -0.733 57.463 58.200 -0.006 0.000 1.048 10 S CB 1.288 64.484 63.200 -0.007 0.000 0.938 10 S HN 0.632 nan 8.310 nan 0.000 0.496 11 D N 1.263 121.654 120.400 -0.016 0.000 2.280 11 D HA -0.140 4.500 4.640 0.000 0.000 0.206 11 D C 1.716 177.998 176.300 -0.030 0.000 0.988 11 D CA 1.171 55.154 54.000 -0.029 0.000 0.886 11 D CB 0.100 40.885 40.800 -0.026 0.000 0.914 11 D HN 0.472 nan 8.370 nan 0.000 0.473 12 K N 1.024 121.411 120.400 -0.022 0.000 2.005 12 K HA -0.030 4.290 4.320 0.000 0.000 0.206 12 K C 1.819 178.405 176.600 -0.023 0.000 1.044 12 K CA 0.959 57.233 56.287 -0.022 0.000 0.942 12 K CB -0.076 32.414 32.500 -0.016 0.000 0.727 12 K HN 0.010 nan 8.250 nan 0.000 0.439 13 K N 0.317 120.705 120.400 -0.020 0.000 2.103 13 K HA -0.130 4.190 4.320 0.000 0.000 0.207 13 K C 2.096 178.681 176.600 -0.025 0.000 1.048 13 K CA 1.415 57.690 56.287 -0.020 0.000 0.930 13 K CB -0.127 32.364 32.500 -0.015 0.000 0.716 13 K HN 0.213 nan 8.250 nan 0.000 0.444 14 A N 0.646 123.448 122.820 -0.029 0.000 1.873 14 A HA -0.141 4.179 4.320 0.000 0.000 0.215 14 A C 2.200 179.757 177.584 -0.046 0.000 1.186 14 A CA 1.831 53.844 52.037 -0.039 0.000 0.616 14 A CB -0.541 18.430 19.000 -0.049 0.000 0.823 14 A HN 0.185 nan 8.150 nan 0.000 0.442 15 S N 0.301 115.973 115.700 -0.046 0.000 2.370 15 S HA -0.159 4.311 4.470 0.000 0.000 0.226 15 S C 1.582 176.159 174.600 -0.038 0.000 1.033 15 S CA 1.534 59.706 58.200 -0.047 0.000 1.011 15 S CB -0.452 62.722 63.200 -0.042 0.000 0.852 15 S HN 0.607 nan 8.310 nan 0.000 0.457 16 D N 0.896 121.277 120.400 -0.032 0.000 2.178 16 D HA -0.038 4.602 4.640 0.000 0.000 0.202 16 D C 1.952 178.235 176.300 -0.029 0.000 0.974 16 D CA 0.574 54.557 54.000 -0.028 0.000 0.841 16 D CB -0.415 40.370 40.800 -0.024 0.000 0.953 16 D HN 0.221 nan 8.370 nan 0.000 0.478 17 V N 1.221 121.116 119.914 -0.031 0.000 2.307 17 V HA -0.182 3.938 4.120 0.000 0.000 0.245 17 V C 2.510 178.585 176.094 -0.032 0.000 1.045 17 V CA 1.650 63.932 62.300 -0.030 0.000 1.024 17 V CB -0.800 31.005 31.823 -0.029 0.000 0.651 17 V HN 0.183 nan 8.190 nan 0.000 0.449 18 A N -0.109 122.689 122.820 -0.036 0.000 1.978 18 A HA -0.254 4.066 4.320 0.000 0.000 0.220 18 A C 1.969 179.533 177.584 -0.033 0.000 1.170 18 A CA 2.035 54.051 52.037 -0.036 0.000 0.636 18 A CB -0.531 18.440 19.000 -0.048 0.000 0.810 18 A HN 0.564 nan 8.150 nan 0.000 0.448 19 D N -0.037 120.343 120.400 -0.034 0.000 2.149 19 D HA -0.057 4.583 4.640 0.000 0.000 0.201 19 D C 2.025 178.305 176.300 -0.033 0.000 0.972 19 D CA 0.819 54.799 54.000 -0.033 0.000 0.835 19 D CB -0.286 40.495 40.800 -0.032 0.000 0.966 19 D HN 0.452 nan 8.370 nan 0.000 0.476 20 L N 0.516 121.719 121.223 -0.033 0.000 1.976 20 L HA -0.161 4.179 4.340 0.000 0.000 0.209 20 L C 2.668 179.512 176.870 -0.044 0.000 1.071 20 L CA 0.880 55.699 54.840 -0.035 0.000 0.746 20 L CB -0.541 41.498 42.059 -0.034 0.000 0.890 20 L HN 0.033 nan 8.230 nan 0.000 0.432 21 L N -0.589 120.611 121.223 -0.038 0.000 1.989 21 L HA -0.277 4.063 4.340 0.000 0.000 0.211 21 L C 2.715 179.562 176.870 -0.038 0.000 1.071 21 L CA 1.417 56.236 54.840 -0.036 0.000 0.749 21 L CB -0.659 41.392 42.059 -0.013 0.000 0.890 21 L HN 0.326 nan 8.230 nan 0.000 0.431 22 Q N 0.948 120.732 119.800 -0.027 0.000 2.173 22 Q HA -0.259 4.081 4.340 0.000 0.000 0.208 22 Q C 2.231 178.210 176.000 -0.036 0.000 0.989 22 Q CA 3.001 58.790 55.803 -0.023 0.000 0.872 22 Q CB -0.259 28.465 28.738 -0.024 0.000 0.909 22 Q HN 0.405 nan 8.270 nan 0.000 0.420 23 K N -0.108 120.264 120.400 -0.047 0.000 2.103 23 K HA -0.087 4.233 4.320 0.000 0.000 0.204 23 K C 1.943 178.504 176.600 -0.065 0.000 1.052 23 K CA 1.370 57.629 56.287 -0.047 0.000 0.945 23 K CB -0.826 31.651 32.500 -0.038 0.000 0.722 23 K HN 0.418 nan 8.250 nan 0.000 0.443 24 Q N 0.106 119.832 119.800 -0.123 0.000 2.084 24 Q HA -0.009 4.331 4.340 0.000 0.000 0.202 24 Q C 1.984 177.747 176.000 -0.395 0.000 0.978 24 Q CA 1.598 57.219 55.803 -0.303 0.000 0.844 24 Q CB -0.347 28.214 28.738 -0.294 0.000 0.898 24 Q HN 0.593 nan 8.270 nan 0.000 0.426 25 L N -0.605 120.531 121.223 -0.146 0.000 1.989 25 L HA -0.228 4.112 4.340 0.000 0.000 0.211 25 L C 2.079 178.968 176.870 0.032 0.000 1.071 25 L CA 1.827 56.670 54.840 0.004 0.000 0.749 25 L CB -0.438 41.652 42.059 0.051 0.000 0.890 25 L HN 0.239 nan 8.230 nan 0.000 0.431 26 S N -0.827 114.878 115.700 0.009 0.000 2.399 26 S HA -0.181 4.289 4.470 0.000 0.000 0.231 26 S C 1.749 176.415 174.600 0.110 0.000 1.022 26 S CA 1.724 59.946 58.200 0.037 0.000 0.983 26 S CB -0.315 62.880 63.200 -0.008 0.000 0.803 26 S HN 0.563 nan 8.310 nan 0.000 0.480 27 T N 1.048 115.668 114.554 0.110 0.000 2.708 27 T HA -0.092 4.258 4.350 0.000 0.000 0.266 27 T C 1.445 176.223 174.700 0.131 0.000 1.037 27 T CA 1.261 63.483 62.100 0.204 0.000 1.146 27 T CB -0.536 68.351 68.868 0.032 0.000 0.865 27 T HN 0.540 nan 8.240 nan 0.000 0.435 28 Y N 1.617 121.949 120.300 0.054 0.000 2.224 28 Y HA -0.143 4.407 4.550 0.000 0.000 0.289 28 Y C 2.764 178.644 175.900 -0.033 0.000 1.146 28 Y CA 0.215 58.332 58.100 0.030 0.000 1.182 28 Y CB -0.173 38.343 38.460 0.094 0.000 0.983 28 Y HN 0.193 nan 8.280 nan 0.000 0.524 29 N N 0.403 119.155 118.700 0.088 0.000 2.135 29 N HA -0.174 4.566 4.740 0.000 0.000 0.186 29 N C 1.400 176.700 175.510 -0.350 0.000 1.027 29 N CA 1.606 54.513 53.050 -0.238 0.000 0.849 29 N CB -0.625 37.825 38.487 -0.061 0.000 1.002 29 N HN 0.404 nan 8.380 nan 0.000 0.425 30 D N 0.475 120.837 120.400 -0.062 0.000 2.117 30 D HA -0.122 4.518 4.640 0.000 0.000 0.197 30 D C 2.006 178.264 176.300 -0.071 0.000 0.987 30 D CA 0.504 54.511 54.000 0.012 0.000 0.829 30 D CB -0.033 40.936 40.800 0.281 0.000 0.961 30 D HN 0.042 nan 8.370 nan 0.000 0.460 31 L N 0.253 121.431 121.223 -0.076 0.000 2.046 31 L HA -0.150 4.190 4.340 0.000 0.000 0.208 31 L C 2.057 178.868 176.870 -0.097 0.000 1.077 31 L CA 2.236 57.011 54.840 -0.110 0.000 0.747 31 L CB -0.966 41.035 42.059 -0.098 0.000 0.896 31 L HN 0.363 nan 8.230 nan 0.000 0.432 32 H N -2.385 116.643 119.070 -0.070 0.000 2.529 32 H HA 0.046 4.602 4.556 0.000 0.000 0.277 32 H C 1.771 177.025 175.328 -0.125 0.000 0.999 32 H CA 1.247 57.218 56.048 -0.127 0.000 1.256 32 H CB -0.575 29.108 29.762 -0.131 0.000 1.402 32 H HN 0.388 nan 8.280 nan 0.000 0.566 33 L N -0.162 120.969 121.223 -0.155 0.000 2.127 33 L HA -0.015 4.325 4.340 0.000 0.000 0.203 33 L C 2.085 178.911 176.870 -0.073 0.000 1.080 33 L CA 1.332 56.144 54.840 -0.046 0.000 0.768 33 L CB -0.277 41.738 42.059 -0.073 0.000 0.924 33 L HN 0.317 nan 8.230 nan 0.000 0.444 34 T N 0.213 114.704 114.554 -0.106 0.000 2.867 34 T HA -0.121 4.229 4.350 0.000 0.000 0.268 34 T C 1.809 176.371 174.700 -0.231 0.000 1.057 34 T CA 0.829 62.835 62.100 -0.156 0.000 1.136 34 T CB -0.045 68.710 68.868 -0.188 0.000 0.874 34 T HN 0.006 nan 8.240 nan 0.000 0.466 35 L N 1.120 122.224 121.223 -0.197 0.000 2.044 35 L HA 0.160 4.500 4.340 0.000 0.000 0.205 35 L C 2.239 178.928 176.870 -0.301 0.000 1.075 35 L CA 1.732 56.447 54.840 -0.208 0.000 0.747 35 L CB -0.625 41.333 42.059 -0.170 0.000 0.903 35 L HN 0.001 nan 8.230 nan 0.000 0.435 36 K N -1.690 118.493 120.400 -0.361 0.000 2.283 36 K HA -0.196 4.124 4.320 0.000 0.000 0.202 36 K C 2.156 178.123 176.600 -1.055 0.000 1.048 36 K CA 1.067 56.965 56.287 -0.650 0.000 0.948 36 K CB -0.195 31.977 32.500 -0.547 0.000 0.742 36 K HN 0.475 nan 8.250 nan 0.000 0.458 37 H N -0.636 118.024 119.070 -0.682 0.000 2.326 37 H HA -0.062 4.494 4.556 0.000 0.000 0.301 37 H C 1.720 176.890 175.328 -0.264 0.000 1.081 37 H CA 1.985 57.787 56.048 -0.410 0.000 1.334 37 H CB -0.101 29.596 29.762 -0.109 0.000 1.385 37 H HN 0.030 nan 8.280 nan 0.000 0.504 38 V N -0.360 119.347 119.914 -0.346 0.000 2.667 38 V HA -0.140 3.980 4.120 0.000 0.000 0.252 38 V C 2.255 178.142 176.094 -0.345 0.000 1.065 38 V CA 2.289 64.317 62.300 -0.455 0.000 1.083 38 V CB -0.855 30.728 31.823 -0.400 0.000 0.692 38 V HN 0.611 nan 8.190 nan 0.000 0.468 39 H N -0.614 118.195 119.070 -0.435 0.000 2.460 39 H HA -0.165 4.391 4.556 0.000 0.000 0.297 39 H C 1.744 177.063 175.328 -0.014 0.000 1.103 39 H CA 2.670 58.515 56.048 -0.339 0.000 1.292 39 H CB -0.163 29.265 29.762 -0.557 0.000 1.376 39 H HN 0.644 nan 8.280 nan 0.000 0.531 40 W N -0.500 120.758 121.300 -0.069 0.000 2.762 40 W HA 0.199 4.859 4.660 0.000 0.000 0.265 40 W C 1.068 177.548 176.519 -0.065 0.000 1.263 40 W CA 0.188 57.494 57.345 -0.065 0.000 1.411 40 W CB -0.556 28.877 29.460 -0.046 0.000 1.065 40 W HN 0.304 nan 8.180 nan 0.000 0.609 41 N N -0.136 118.597 118.700 0.056 0.000 2.280 41 N HA 0.060 4.800 4.740 0.000 0.000 0.192 41 N C 0.163 175.740 175.510 0.112 0.000 1.109 41 N CA -0.078 53.007 53.050 0.057 0.000 0.855 41 N CB 0.645 39.152 38.487 0.034 0.000 0.974 41 N HN -0.315 nan 8.380 nan 0.000 0.482 42 V N 1.934 121.887 119.914 0.065 0.000 2.686 42 V HA 0.250 4.370 4.120 0.000 0.000 0.295 42 V C 0.325 176.605 176.094 0.310 0.000 1.055 42 V CA -0.367 62.056 62.300 0.206 0.000 1.050 42 V CB 1.033 32.934 31.823 0.130 0.000 0.984 42 V HN 0.003 nan 8.190 nan 0.000 0.482 43 V N 1.653 121.715 119.914 0.247 0.000 3.114 43 V HA 1.149 5.269 4.120 0.000 0.000 0.308 43 V C -0.160 176.018 176.094 0.139 0.000 1.168 43 V CA 0.050 62.425 62.300 0.126 0.000 1.015 43 V CB 1.524 33.362 31.823 0.025 0.000 1.050 43 V HN 1.594 nan 8.190 nan 0.000 0.433 44 G N 1.999 110.852 108.800 0.088 0.000 2.351 44 G HA2 0.307 4.267 3.960 0.000 0.000 0.353 44 G HA3 0.307 4.267 3.960 0.000 0.000 0.353 44 G C -2.792 172.167 174.900 0.099 0.000 1.358 44 G CA 0.076 45.228 45.100 0.087 0.000 0.995 44 G HN 0.652 nan 8.290 nan 0.000 0.611 45 P HA 0.043 nan 4.420 nan 0.000 0.219 45 P C 1.074 178.428 177.300 0.090 0.000 1.150 45 P CA 1.305 64.444 63.100 0.065 0.000 0.814 45 P CB 0.052 31.776 31.700 0.040 0.000 0.787 46 N N -0.747 118.010 118.700 0.096 0.000 2.378 46 N HA 0.001 4.741 4.740 0.000 0.000 0.243 46 N C 0.902 176.471 175.510 0.098 0.000 1.137 46 N CA -0.381 52.719 53.050 0.083 0.000 0.862 46 N CB -0.721 37.809 38.487 0.071 0.000 1.116 46 N HN 0.102 nan 8.380 nan 0.000 0.499 47 F N 1.688 121.639 119.950 0.002 0.000 2.031 47 F HA -0.118 4.409 4.527 0.000 0.000 0.295 47 F C 1.969 177.780 175.800 0.018 0.000 1.133 47 F CA 1.021 59.019 58.000 -0.004 0.000 1.188 47 F CB -0.287 38.691 39.000 -0.036 0.000 0.974 47 F HN 0.040 nan 8.300 nan 0.000 0.473 48 I N 1.222 121.669 120.570 -0.206 0.000 2.248 48 I HA -0.185 3.985 4.170 0.000 0.000 0.248 48 I C 2.480 178.476 176.117 -0.201 0.000 1.107 48 I CA 1.846 62.975 61.300 -0.285 0.000 1.373 48 I CB -1.334 36.664 38.000 -0.002 0.000 1.055 48 I HN 0.325 nan 8.210 nan 0.000 0.418 49 G N -0.758 107.970 108.800 -0.121 0.000 2.414 49 G HA2 -0.175 3.785 3.960 0.000 0.000 0.215 49 G HA3 -0.175 3.785 3.960 0.000 0.000 0.215 49 G C 1.655 176.473 174.900 -0.137 0.000 1.188 49 G CA 1.094 46.138 45.100 -0.094 0.000 0.783 49 G HN 0.340 nan 8.290 nan 0.000 0.537 50 V N 0.621 120.436 119.914 -0.165 0.000 2.379 50 V HA -0.146 3.974 4.120 0.000 0.000 0.245 50 V C 2.379 178.364 176.094 -0.183 0.000 1.044 50 V CA 2.173 64.350 62.300 -0.206 0.000 1.036 50 V CB -0.761 30.933 31.823 -0.214 0.000 0.664 50 V HN 0.582 nan 8.190 nan 0.000 0.453 51 H N 1.141 119.967 119.070 -0.407 0.000 2.289 51 H HA -0.225 4.331 4.556 0.000 0.000 0.294 51 H C 2.263 177.537 175.328 -0.090 0.000 1.095 51 H CA 2.577 58.367 56.048 -0.430 0.000 1.256 51 H CB -0.050 29.109 29.762 -1.005 0.000 1.359 51 H HN 0.533 nan 8.280 nan 0.000 0.487 52 E N -0.262 119.824 120.200 -0.189 0.000 2.072 52 E HA -0.157 4.193 4.350 0.000 0.000 0.190 52 E C 2.433 178.947 176.600 -0.144 0.000 0.982 52 E CA 0.829 57.134 56.400 -0.158 0.000 0.803 52 E CB -0.181 29.470 29.700 -0.082 0.000 0.755 52 E HN 0.556 nan 8.360 nan 0.000 0.453 53 M N 0.994 120.517 119.600 -0.128 0.000 2.143 53 M HA -0.222 4.258 4.480 0.000 0.000 0.258 53 M C 1.964 178.261 176.300 -0.005 0.000 1.071 53 M CA 1.599 56.842 55.300 -0.095 0.000 1.088 53 M CB -0.108 32.406 32.600 -0.144 0.000 1.360 53 M HN 0.072 nan 8.290 nan 0.000 0.404 54 I N -0.100 120.444 120.570 -0.044 0.000 2.439 54 I HA -0.257 3.913 4.170 0.000 0.000 0.251 54 I C 1.778 177.728 176.117 -0.278 0.000 1.139 54 I CA 0.710 61.962 61.300 -0.081 0.000 1.438 54 I CB -0.654 37.290 38.000 -0.093 0.000 1.085 54 I HN 0.261 nan 8.210 nan 0.000 0.427 55 D N 1.325 121.510 120.400 -0.358 0.000 2.108 55 D HA -0.153 4.487 4.640 0.000 0.000 0.190 55 D C -0.324 175.797 176.300 -0.299 0.000 0.995 55 D CA 1.733 55.481 54.000 -0.421 0.000 0.834 55 D CB -1.666 38.903 40.800 -0.385 0.000 0.967 55 D HN 0.188 nan 8.370 nan 0.000 0.446 56 P HA -0.170 nan 4.420 nan 0.000 0.216 56 P C 1.404 178.562 177.300 -0.237 0.000 1.154 56 P CA 1.799 64.792 63.100 -0.177 0.000 0.865 56 P CB 0.004 31.649 31.700 -0.091 0.000 0.789 57 Q N -0.073 119.552 119.800 -0.292 0.000 2.050 57 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 57 Q C 1.966 177.699 176.000 -0.444 0.000 0.980 57 Q CA 1.716 57.230 55.803 -0.483 0.000 0.840 57 Q CB -1.364 26.711 28.738 -1.105 0.000 0.898 57 Q HN -0.005 nan 8.270 nan 0.000 0.424 58 V N 0.750 120.424 119.914 -0.399 0.000 2.287 58 V HA -0.251 3.869 4.120 0.000 0.000 0.248 58 V C 2.298 178.186 176.094 -0.343 0.000 1.053 58 V CA 2.184 64.281 62.300 -0.338 0.000 1.027 58 V CB -0.689 30.928 31.823 -0.344 0.000 0.646 58 V HN 0.398 nan 8.190 nan 0.000 0.447 59 E N -0.201 119.803 120.200 -0.328 0.000 2.153 59 E HA -0.209 4.141 4.350 0.000 0.000 0.194 59 E C 1.856 178.236 176.600 -0.367 0.000 0.988 59 E CA 1.057 57.273 56.400 -0.307 0.000 0.811 59 E CB -0.372 29.182 29.700 -0.243 0.000 0.746 59 E HN 0.411 nan 8.360 nan 0.000 0.466 60 L N -0.609 120.355 121.223 -0.431 0.000 2.027 60 L HA -0.094 4.246 4.340 0.000 0.000 0.206 60 L C 2.193 178.516 176.870 -0.912 0.000 1.074 60 L CA 1.310 55.762 54.840 -0.647 0.000 0.745 60 L CB -0.627 41.070 42.059 -0.603 0.000 0.898 60 L HN 0.056 nan 8.230 nan 0.000 0.433 61 V N -0.363 119.153 119.914 -0.663 0.000 2.407 61 V HA -0.269 3.851 4.120 0.000 0.000 0.248 61 V C 2.650 178.518 176.094 -0.377 0.000 1.055 61 V CA 1.735 63.707 62.300 -0.546 0.000 1.049 61 V CB -0.786 30.871 31.823 -0.276 0.000 0.662 61 V HN 0.423 nan 8.190 nan 0.000 0.455 62 R N 0.215 120.491 120.500 -0.372 0.000 2.127 62 R HA -0.110 4.230 4.340 0.000 0.000 0.238 62 R C 2.423 178.586 176.300 -0.228 0.000 1.134 62 R CA 1.433 57.317 56.100 -0.361 0.000 0.975 62 R CB -0.635 29.380 30.300 -0.474 0.000 0.865 62 R HN 0.615 nan 8.270 nan 0.000 0.447 63 G N -0.192 108.431 108.800 -0.296 0.000 2.404 63 G HA2 -0.227 3.733 3.960 0.000 0.000 0.213 63 G HA3 -0.227 3.733 3.960 0.000 0.000 0.213 63 G C 0.844 175.703 174.900 -0.068 0.000 1.189 63 G CA 0.231 45.219 45.100 -0.188 0.000 0.796 63 G HN 0.183 nan 8.290 nan 0.000 0.532 64 Y N 1.643 121.747 120.300 -0.327 0.000 2.193 64 Y HA -0.123 4.427 4.550 0.000 0.000 0.285 64 Y C 3.127 178.982 175.900 -0.075 0.000 1.166 64 Y CA 0.307 58.121 58.100 -0.476 0.000 1.181 64 Y CB -1.102 36.573 38.460 -1.308 0.000 0.976 64 Y HN 0.275 nan 8.280 nan 0.000 0.520 65 A N -0.183 122.719 122.820 0.136 0.000 1.873 65 A HA -0.210 4.110 4.320 0.000 0.000 0.215 65 A C 2.267 179.983 177.584 0.221 0.000 1.186 65 A CA 1.766 53.996 52.037 0.322 0.000 0.616 65 A CB -0.886 18.286 19.000 0.287 0.000 0.823 65 A HN 0.488 nan 8.150 nan 0.000 0.442 66 D N -0.643 119.836 120.400 0.132 0.000 2.117 66 D HA -0.198 4.442 4.640 0.000 0.000 0.197 66 D C 1.853 178.229 176.300 0.126 0.000 0.987 66 D CA 1.627 55.687 54.000 0.101 0.000 0.829 66 D CB -0.124 40.705 40.800 0.049 0.000 0.961 66 D HN 0.622 nan 8.370 nan 0.000 0.460 67 E N -0.271 120.027 120.200 0.163 0.000 2.038 67 E HA -0.160 4.190 4.350 0.000 0.000 0.195 67 E C 2.355 179.064 176.600 0.181 0.000 1.000 67 E CA 1.036 57.548 56.400 0.186 0.000 0.803 67 E CB 0.135 30.006 29.700 0.286 0.000 0.750 67 E HN 0.107 nan 8.360 nan 0.000 0.448 68 V N 0.837 120.904 119.914 0.254 0.000 2.343 68 V HA -0.287 3.833 4.120 0.000 0.000 0.247 68 V C 2.239 178.411 176.094 0.129 0.000 1.051 68 V CA 1.832 64.256 62.300 0.207 0.000 1.036 68 V CB -0.649 31.354 31.823 0.301 0.000 0.654 68 V HN 0.393 nan 8.190 nan 0.000 0.451 69 A N -0.456 122.444 122.820 0.133 0.000 1.877 69 A HA -0.239 4.081 4.320 0.000 0.000 0.216 69 A C 2.140 179.767 177.584 0.072 0.000 1.186 69 A CA 1.831 53.923 52.037 0.091 0.000 0.620 69 A CB -0.478 18.578 19.000 0.094 0.000 0.822 69 A HN 0.617 nan 8.150 nan 0.000 0.443 70 E N -1.128 119.119 120.200 0.078 0.000 2.338 70 E HA -0.162 4.188 4.350 0.000 0.000 0.197 70 E C 2.151 178.788 176.600 0.061 0.000 1.007 70 E CA 0.802 57.242 56.400 0.067 0.000 0.849 70 E CB -0.036 29.705 29.700 0.067 0.000 0.774 70 E HN 0.454 nan 8.360 nan 0.000 0.506 71 R N 1.290 121.826 120.500 0.060 0.000 2.073 71 R HA -0.034 4.306 4.340 0.000 0.000 0.229 71 R C 1.897 178.213 176.300 0.027 0.000 1.120 71 R CA 1.033 57.159 56.100 0.043 0.000 0.967 71 R CB -0.443 29.880 30.300 0.038 0.000 0.862 71 R HN 0.126 nan 8.270 nan 0.000 0.436 72 I N 0.450 121.036 120.570 0.025 0.000 2.127 72 I HA -0.295 3.875 4.170 0.000 0.000 0.241 72 I C 2.246 178.357 176.117 -0.010 0.000 1.075 72 I CA 1.582 62.883 61.300 0.002 0.000 1.334 72 I CB -0.470 37.534 38.000 0.007 0.000 1.040 72 I HN 0.318 nan 8.210 nan 0.000 0.405 73 A N 0.063 122.894 122.820 0.018 0.000 1.908 73 A HA -0.225 4.095 4.320 0.000 0.000 0.218 73 A C 2.354 179.973 177.584 0.057 0.000 1.181 73 A CA 2.492 54.549 52.037 0.033 0.000 0.627 73 A CB -1.119 17.921 19.000 0.067 0.000 0.818 73 A HN 0.401 nan 8.150 nan 0.000 0.445 74 T N 0.340 114.938 114.554 0.073 0.000 2.720 74 T HA -0.092 4.258 4.350 0.000 0.000 0.268 74 T C 1.625 176.367 174.700 0.070 0.000 1.037 74 T CA 1.419 63.588 62.100 0.116 0.000 1.144 74 T CB -0.360 68.557 68.868 0.082 0.000 0.864 74 T HN 0.367 nan 8.240 nan 0.000 0.444 75 L N 0.066 121.277 121.223 -0.020 0.000 2.549 75 L HA 0.104 4.444 4.340 0.000 0.000 0.229 75 L C 2.118 178.834 176.870 -0.257 0.000 1.158 75 L CA 0.739 55.527 54.840 -0.086 0.000 0.842 75 L CB -0.345 41.675 42.059 -0.066 0.000 0.952 75 L HN 0.582 nan 8.230 nan 0.000 0.452 76 G N -1.568 106.991 108.800 -0.401 0.000 2.307 76 G HA2 -0.198 3.762 3.960 0.000 0.000 0.210 76 G HA3 -0.198 3.762 3.960 0.000 0.000 0.210 76 G C 0.472 175.119 174.900 -0.423 0.000 1.005 76 G CA -0.384 44.224 45.100 -0.820 0.000 0.634 76 G HN 0.083 nan 8.290 nan 0.000 0.496 77 K N 0.825 121.092 120.400 -0.222 0.000 2.318 77 K HA 0.675 4.996 4.320 0.000 0.000 0.243 77 K C 0.251 176.811 176.600 -0.067 0.000 1.047 77 K CA 0.168 56.380 56.287 -0.125 0.000 0.937 77 K CB 0.742 33.189 32.500 -0.089 0.000 1.225 77 K HN 0.436 nan 8.250 nan 0.000 0.506 78 S N 0.984 116.662 115.700 -0.037 0.000 2.552 78 S HA 0.482 4.952 4.470 0.000 0.000 0.314 78 S C -2.661 171.938 174.600 -0.001 0.000 1.099 78 S CA -1.545 56.650 58.200 -0.008 0.000 1.070 78 S CB 0.908 64.108 63.200 -0.001 0.000 0.998 78 S HN 0.135 nan 8.310 nan 0.000 0.474 79 P HA 0.390 nan 4.420 nan 0.000 0.275 79 P C -1.281 176.031 177.300 0.020 0.000 1.227 79 P CA -0.438 62.673 63.100 0.019 0.000 0.781 79 P CB 0.411 32.132 31.700 0.035 0.000 0.906 80 K N 1.323 121.733 120.400 0.016 0.000 2.394 80 K HA 0.605 4.925 4.320 0.000 0.000 0.260 80 K C 0.609 177.223 176.600 0.024 0.000 0.967 80 K CA -0.295 56.001 56.287 0.015 0.000 0.855 80 K CB 1.176 33.677 32.500 0.002 0.000 1.101 80 K HN 0.552 nan 8.250 nan 0.000 0.433 81 G N 1.870 110.690 108.800 0.033 0.000 4.379 81 G HA2 0.060 4.020 3.960 0.000 0.000 0.290 81 G HA3 0.060 4.020 3.960 0.000 0.000 0.290 81 G C -0.129 174.797 174.900 0.042 0.000 1.065 81 G CA -0.423 44.704 45.100 0.045 0.000 0.833 81 G HN 0.565 nan 8.290 nan 0.000 0.512 82 T N -2.117 112.454 114.554 0.029 0.000 2.918 82 T HA 0.463 4.813 4.350 0.000 0.000 0.283 82 T C -1.557 173.155 174.700 0.020 0.000 1.001 82 T CA -1.607 60.510 62.100 0.027 0.000 1.041 82 T CB 2.426 71.306 68.868 0.020 0.000 1.028 82 T HN -0.184 nan 8.240 nan 0.000 0.511 83 P HA -0.039 nan 4.420 nan 0.000 0.216 83 P C 1.810 179.113 177.300 0.004 0.000 1.150 83 P CA 1.244 64.355 63.100 0.017 0.000 0.843 83 P CB -0.360 31.355 31.700 0.026 0.000 0.787 84 G N -0.127 108.674 108.800 0.002 0.000 2.422 84 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 84 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 84 G C 1.605 176.494 174.900 -0.019 0.000 1.146 84 G CA 0.823 45.918 45.100 -0.008 0.000 0.769 84 G HN 0.340 nan 8.290 nan 0.000 0.547 85 A N 0.497 123.308 122.820 -0.014 0.000 2.014 85 A HA 0.198 4.518 4.320 0.000 0.000 0.218 85 A C 2.322 179.884 177.584 -0.036 0.000 1.163 85 A CA 0.773 52.797 52.037 -0.022 0.000 0.652 85 A CB -0.231 18.763 19.000 -0.009 0.000 0.808 85 A HN 0.376 nan 8.150 nan 0.000 0.449 86 I N -0.378 120.176 120.570 -0.028 0.000 2.394 86 I HA -0.202 3.969 4.170 0.000 0.000 0.251 86 I C 2.016 178.082 176.117 -0.085 0.000 1.136 86 I CA 1.129 62.406 61.300 -0.038 0.000 1.425 86 I CB -0.207 37.787 38.000 -0.011 0.000 1.079 86 I HN 0.280 nan 8.210 nan 0.000 0.425 87 I N 0.551 121.076 120.570 -0.074 0.000 2.761 87 I HA -0.195 3.975 4.170 0.000 0.000 0.261 87 I C 2.494 178.538 176.117 -0.122 0.000 1.198 87 I CA 0.859 62.099 61.300 -0.101 0.000 1.482 87 I CB -0.208 37.755 38.000 -0.061 0.000 1.100 87 I HN 0.205 nan 8.210 nan 0.000 0.445 88 K N 0.816 121.156 120.400 -0.100 0.000 2.137 88 K HA -0.117 4.203 4.320 0.000 0.000 0.202 88 K C 1.331 177.854 176.600 -0.129 0.000 1.052 88 K CA 1.139 57.368 56.287 -0.097 0.000 0.961 88 K CB 0.224 32.684 32.500 -0.066 0.000 0.741 88 K HN 0.214 nan 8.250 nan 0.000 0.452 89 D N 0.482 120.794 120.400 -0.146 0.000 2.305 89 D HA -0.071 4.569 4.640 0.000 0.000 0.206 89 D C 0.453 176.562 176.300 -0.319 0.000 0.974 89 D CA 0.181 54.076 54.000 -0.174 0.000 0.871 89 D CB 0.122 40.849 40.800 -0.121 0.000 0.947 89 D HN 0.140 nan 8.370 nan 0.000 0.516 90 R N 1.817 122.063 120.500 -0.423 0.000 2.538 90 R HA -0.012 4.328 4.340 0.000 0.000 0.282 90 R C 1.043 176.842 176.300 -0.836 0.000 1.009 90 R CA 0.747 56.333 56.100 -0.856 0.000 1.063 90 R CB 0.437 30.338 30.300 -0.665 0.000 0.945 90 R HN -0.001 nan 8.270 nan 0.000 0.414 91 T N 1.209 115.059 114.554 -1.173 0.000 3.044 91 T HA 0.133 4.483 4.350 0.000 0.000 0.260 91 T C 0.033 174.566 174.700 -0.277 0.000 1.019 91 T CA -0.642 61.153 62.100 -0.508 0.000 0.921 91 T CB 0.011 68.753 68.868 -0.211 0.000 1.053 91 T HN 0.654 nan 8.240 nan 0.000 0.533 92 W N 0.842 122.142 121.300 -0.000 0.000 3.207 92 W HA 0.823 5.483 4.660 0.000 0.000 0.340 92 W C -0.938 175.589 176.519 0.014 0.000 1.336 92 W CA -1.235 56.117 57.345 0.011 0.000 1.097 92 W CB 0.174 29.647 29.460 0.021 0.000 1.671 92 W HN -0.266 nan 8.180 nan 0.000 0.636 93 D N 0.513 121.114 120.400 0.334 0.000 2.277 93 D HA 0.082 4.722 4.640 0.000 0.000 0.250 93 D C -1.084 175.386 176.300 0.285 0.000 1.032 93 D CA -0.373 53.748 54.000 0.202 0.000 0.947 93 D CB 1.267 42.147 40.800 0.133 0.000 1.159 93 D HN 0.358 nan 8.370 nan 0.000 0.460 94 D N 0.246 120.748 120.400 0.170 0.000 2.434 94 D HA -0.084 4.556 4.640 0.000 0.000 0.252 94 D C -0.397 176.010 176.300 0.177 0.000 1.185 94 D CA 0.084 54.184 54.000 0.168 0.000 0.886 94 D CB 0.071 40.923 40.800 0.087 0.000 1.148 94 D HN 0.158 nan 8.370 nan 0.000 0.483 95 Y N 3.079 123.423 120.300 0.075 0.000 2.944 95 Y HA -0.080 4.470 4.550 0.000 0.000 0.340 95 Y C 1.027 176.950 175.900 0.038 0.000 1.275 95 Y CA 0.672 58.806 58.100 0.058 0.000 1.590 95 Y CB 0.414 38.896 38.460 0.038 0.000 1.218 95 Y HN 0.412 nan 8.280 nan 0.000 0.576 96 S N 3.531 119.047 115.700 -0.307 0.000 2.601 96 S HA 0.333 4.803 4.470 0.000 0.000 0.244 96 S C -0.659 173.818 174.600 -0.205 0.000 1.001 96 S CA -0.492 57.601 58.200 -0.179 0.000 0.984 96 S CB -0.439 62.703 63.200 -0.097 0.000 0.842 96 S HN 0.277 nan 8.310 nan 0.000 0.474 97 V N 2.881 122.576 119.914 -0.365 0.000 2.370 97 V HA 0.429 4.549 4.120 0.000 0.000 0.283 97 V C 0.208 176.484 176.094 0.304 0.000 1.023 97 V CA -0.643 61.579 62.300 -0.131 0.000 0.857 97 V CB 1.190 32.808 31.823 -0.343 0.000 0.985 97 V HN 0.325 nan 8.190 nan 0.000 0.443 98 E N 3.249 123.585 120.200 0.226 0.000 3.884 98 E HA 0.308 4.658 4.350 0.000 0.000 0.434 98 E C 0.484 177.269 176.600 0.309 0.000 0.672 98 E CA -0.880 55.711 56.400 0.317 0.000 2.669 98 E CB 0.265 30.085 29.700 0.199 0.000 2.107 98 E HN 0.413 nan 8.360 nan 0.000 0.613 99 R N 1.803 122.430 120.500 0.212 0.000 2.502 99 R HA -0.004 4.336 4.340 0.000 0.000 0.292 99 R C -0.517 175.881 176.300 0.163 0.000 0.998 99 R CA 0.888 57.104 56.100 0.193 0.000 1.056 99 R CB -0.048 30.314 30.300 0.104 0.000 0.939 99 R HN 0.392 nan 8.270 nan 0.000 0.411 100 D N 0.779 121.310 120.400 0.218 0.000 2.710 100 D HA 0.027 4.667 4.640 0.000 0.000 0.276 100 D C -0.897 175.494 176.300 0.152 0.000 1.267 100 D CA -0.257 53.790 54.000 0.079 0.000 0.772 100 D CB 1.519 42.233 40.800 -0.143 0.000 1.299 100 D HN 0.560 nan 8.370 nan 0.000 0.421 101 T N -1.181 113.417 114.554 0.074 0.000 2.903 101 T HA 0.141 4.491 4.350 0.000 0.000 0.314 101 T C 1.841 176.631 174.700 0.150 0.000 1.078 101 T CA -0.358 61.800 62.100 0.098 0.000 1.114 101 T CB 0.647 69.543 68.868 0.046 0.000 0.987 101 T HN 0.155 nan 8.240 nan 0.000 0.548 102 V N 2.587 122.589 119.914 0.146 0.000 2.250 102 V HA -0.241 3.879 4.120 0.000 0.000 0.250 102 V C 3.050 179.195 176.094 0.084 0.000 1.060 102 V CA 2.139 64.514 62.300 0.126 0.000 1.030 102 V CB -0.912 30.948 31.823 0.063 0.000 0.643 102 V HN 0.877 nan 8.190 nan 0.000 0.445 103 Q N 0.144 119.970 119.800 0.044 0.000 2.096 103 Q HA -0.269 4.071 4.340 0.000 0.000 0.208 103 Q C 2.422 178.419 176.000 -0.004 0.000 0.993 103 Q CA 2.276 58.083 55.803 0.007 0.000 0.862 103 Q CB -1.129 27.611 28.738 0.003 0.000 0.915 103 Q HN 0.664 nan 8.270 nan 0.000 0.416 104 A N 1.777 124.593 122.820 -0.007 0.000 1.859 104 A HA -0.248 4.072 4.320 0.000 0.000 0.217 104 A C 2.010 179.571 177.584 -0.038 0.000 1.198 104 A CA 1.807 53.807 52.037 -0.061 0.000 0.629 104 A CB -0.961 17.958 19.000 -0.136 0.000 0.830 104 A HN 0.412 nan 8.150 nan 0.000 0.446 105 H N -0.465 118.661 119.070 0.094 0.000 2.353 105 H HA -0.029 4.527 4.556 0.000 0.000 0.300 105 H C 2.133 177.536 175.328 0.125 0.000 1.090 105 H CA 1.656 57.810 56.048 0.178 0.000 1.327 105 H CB -0.319 29.544 29.762 0.168 0.000 1.383 105 H HN 0.412 nan 8.280 nan 0.000 0.508 106 L N -0.023 121.281 121.223 0.135 0.000 2.093 106 L HA -0.106 4.234 4.340 0.000 0.000 0.208 106 L C 2.821 179.684 176.870 -0.012 0.000 1.085 106 L CA 0.840 55.687 54.840 0.011 0.000 0.755 106 L CB -0.414 41.589 42.059 -0.092 0.000 0.904 106 L HN 0.194 nan 8.230 nan 0.000 0.435 107 A N -0.138 122.652 122.820 -0.051 0.000 1.969 107 A HA -0.081 4.239 4.320 0.000 0.000 0.218 107 A C 2.481 180.111 177.584 0.077 0.000 1.169 107 A CA 1.529 53.478 52.037 -0.148 0.000 0.635 107 A CB -0.452 18.435 19.000 -0.188 0.000 0.810 107 A HN 0.397 nan 8.150 nan 0.000 0.445 108 A N -0.327 122.579 122.820 0.144 0.000 1.872 108 A HA 0.075 4.396 4.320 0.000 0.000 0.214 108 A C 2.137 179.920 177.584 0.332 0.000 1.187 108 A CA 1.200 53.377 52.037 0.233 0.000 0.614 108 A CB -0.596 18.551 19.000 0.245 0.000 0.826 108 A HN 0.423 nan 8.150 nan 0.000 0.442 109 L N -0.244 121.182 121.223 0.339 0.000 2.042 109 L HA -0.248 4.092 4.340 0.000 0.000 0.210 109 L C 2.473 179.504 176.870 0.269 0.000 1.076 109 L CA 1.963 56.979 54.840 0.293 0.000 0.749 109 L CB -0.500 41.666 42.059 0.179 0.000 0.893 109 L HN 0.496 nan 8.230 nan 0.000 0.432 110 D N 0.222 120.724 120.400 0.171 0.000 2.116 110 D HA -0.228 4.412 4.640 0.000 0.000 0.193 110 D C 2.236 178.684 176.300 0.246 0.000 0.998 110 D CA 1.555 55.663 54.000 0.180 0.000 0.836 110 D CB -0.125 40.789 40.800 0.190 0.000 0.951 110 D HN 0.246 nan 8.370 nan 0.000 0.449 111 L N -0.295 121.073 121.223 0.243 0.000 2.131 111 L HA -0.127 4.213 4.340 0.000 0.000 0.210 111 L C 2.623 179.572 176.870 0.132 0.000 1.092 111 L CA 0.515 55.461 54.840 0.177 0.000 0.759 111 L CB -0.407 41.746 42.059 0.156 0.000 0.903 111 L HN 0.043 nan 8.230 nan 0.000 0.435 112 V N -1.202 118.809 119.914 0.162 0.000 2.295 112 V HA -0.303 3.817 4.120 0.000 0.000 0.246 112 V C 2.182 178.263 176.094 -0.021 0.000 1.049 112 V CA 1.718 64.037 62.300 0.032 0.000 1.024 112 V CB -0.787 31.080 31.823 0.072 0.000 0.648 112 V HN 0.277 nan 8.190 nan 0.000 0.447 113 Y N 1.017 121.323 120.300 0.009 0.000 2.483 113 Y HA -0.109 4.441 4.550 0.000 0.000 0.291 113 Y C 2.527 178.440 175.900 0.022 0.000 1.143 113 Y CA 0.933 59.052 58.100 0.031 0.000 1.289 113 Y CB -0.537 37.986 38.460 0.105 0.000 0.983 113 Y HN 0.314 nan 8.280 nan 0.000 0.556 114 N N -0.475 118.310 118.700 0.141 0.000 2.106 114 N HA -0.121 4.619 4.740 0.000 0.000 0.188 114 N C 2.227 177.750 175.510 0.021 0.000 1.029 114 N CA 1.378 54.480 53.050 0.087 0.000 0.848 114 N CB -0.770 37.764 38.487 0.078 0.000 1.007 114 N HN 0.434 nan 8.380 nan 0.000 0.423 115 G N 1.202 109.981 108.800 -0.035 0.000 2.421 115 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 115 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 115 G C 1.770 176.596 174.900 -0.124 0.000 1.171 115 G CA 0.926 45.979 45.100 -0.079 0.000 0.775 115 G HN 0.173 nan 8.290 nan 0.000 0.543 116 V N 1.312 121.092 119.914 -0.223 0.000 2.255 116 V HA -0.187 3.933 4.120 0.000 0.000 0.247 116 V C 2.781 178.827 176.094 -0.080 0.000 1.051 116 V CA 1.686 63.855 62.300 -0.219 0.000 1.018 116 V CB -0.512 31.103 31.823 -0.347 0.000 0.641 116 V HN 0.381 nan 8.190 nan 0.000 0.445 117 I N -0.306 120.249 120.570 -0.026 0.000 2.286 117 I HA -0.227 3.943 4.170 0.000 0.000 0.248 117 I C 2.607 178.739 176.117 0.024 0.000 1.115 117 I CA 1.571 62.892 61.300 0.035 0.000 1.392 117 I CB -0.377 37.675 38.000 0.088 0.000 1.065 117 I HN 0.409 nan 8.210 nan 0.000 0.418 118 E N 0.900 121.111 120.200 0.017 0.000 2.017 118 E HA -0.248 4.102 4.350 0.000 0.000 0.193 118 E C 1.742 178.351 176.600 0.015 0.000 0.997 118 E CA 1.772 58.183 56.400 0.019 0.000 0.804 118 E CB -0.139 29.574 29.700 0.022 0.000 0.757 118 E HN 0.449 nan 8.360 nan 0.000 0.448 119 D N -0.213 120.194 120.400 0.013 0.000 2.158 119 D HA -0.140 4.500 4.640 0.000 0.000 0.197 119 D C 1.877 178.178 176.300 0.001 0.000 0.995 119 D CA 1.538 55.548 54.000 0.017 0.000 0.846 119 D CB -0.156 40.668 40.800 0.040 0.000 0.941 119 D HN 0.075 nan 8.370 nan 0.000 0.456 120 T N 0.142 114.694 114.554 -0.004 0.000 2.737 120 T HA -0.092 4.258 4.350 0.000 0.000 0.265 120 T C 1.894 176.595 174.700 0.002 0.000 1.038 120 T CA 0.684 62.783 62.100 -0.001 0.000 1.144 120 T CB -0.015 68.869 68.868 0.026 0.000 0.866 120 T HN 0.076 nan 8.240 nan 0.000 0.434 121 R N 1.354 121.860 120.500 0.009 0.000 2.103 121 R HA -0.063 4.277 4.340 0.000 0.000 0.242 121 R C 2.409 178.710 176.300 0.000 0.000 1.142 121 R CA 1.269 57.373 56.100 0.007 0.000 0.960 121 R CB -0.318 29.990 30.300 0.012 0.000 0.858 121 R HN 0.476 nan 8.270 nan 0.000 0.439 122 K N 0.072 120.473 120.400 0.002 0.000 2.002 122 K HA -0.052 4.268 4.320 0.000 0.000 0.209 122 K C 2.280 178.875 176.600 -0.008 0.000 1.048 122 K CA 1.644 57.931 56.287 -0.001 0.000 0.930 122 K CB -0.159 32.343 32.500 0.004 0.000 0.714 122 K HN 0.022 nan 8.250 nan 0.000 0.438 123 S N 1.436 117.129 115.700 -0.012 0.000 2.387 123 S HA -0.138 4.332 4.470 0.000 0.000 0.230 123 S C 1.992 176.578 174.600 -0.023 0.000 1.035 123 S CA 1.177 59.365 58.200 -0.020 0.000 1.014 123 S CB -0.337 62.845 63.200 -0.029 0.000 0.836 123 S HN 0.211 nan 8.310 nan 0.000 0.466 124 I N 1.346 121.904 120.570 -0.021 0.000 2.179 124 I HA -0.218 3.952 4.170 0.000 0.000 0.242 124 I C 2.531 178.636 176.117 -0.020 0.000 1.088 124 I CA 1.402 62.688 61.300 -0.024 0.000 1.357 124 I CB -0.424 37.564 38.000 -0.020 0.000 1.051 124 I HN 0.339 nan 8.210 nan 0.000 0.409 125 E N 0.678 120.869 120.200 -0.014 0.000 2.107 125 E HA -0.232 4.118 4.350 0.000 0.000 0.191 125 E C 2.110 178.702 176.600 -0.013 0.000 0.982 125 E CA 0.875 57.268 56.400 -0.012 0.000 0.809 125 E CB -0.024 29.671 29.700 -0.008 0.000 0.756 125 E HN 0.310 nan 8.360 nan 0.000 0.459 126 K N 0.643 121.035 120.400 -0.014 0.000 2.283 126 K HA -0.057 4.263 4.320 0.000 0.000 0.202 126 K C 1.676 178.265 176.600 -0.017 0.000 1.048 126 K CA 0.517 56.795 56.287 -0.014 0.000 0.948 126 K CB 0.148 32.640 32.500 -0.014 0.000 0.742 126 K HN 0.088 nan 8.250 nan 0.000 0.458 127 L N 0.025 121.235 121.223 -0.021 0.000 2.558 127 L HA 0.014 4.354 4.340 0.000 0.000 0.225 127 L C 1.883 178.740 176.870 -0.021 0.000 1.128 127 L CA 0.246 55.072 54.840 -0.023 0.000 0.868 127 L CB 0.043 42.084 42.059 -0.030 0.000 1.006 127 L HN 0.221 nan 8.230 nan 0.000 0.454 128 E N 0.310 120.499 120.200 -0.018 0.000 2.204 128 E HA -0.203 4.147 4.350 0.000 0.000 0.194 128 E C 1.053 177.644 176.600 -0.014 0.000 0.989 128 E CA 1.112 57.502 56.400 -0.016 0.000 0.824 128 E CB 0.302 29.994 29.700 -0.014 0.000 0.756 128 E HN 0.410 nan 8.360 nan 0.000 0.477 129 D N -0.621 119.771 120.400 -0.013 0.000 2.360 129 D HA 0.052 4.692 4.640 0.000 0.000 0.210 129 D C 1.548 177.841 176.300 -0.013 0.000 1.047 129 D CA 0.169 54.162 54.000 -0.012 0.000 0.854 129 D CB 0.567 41.361 40.800 -0.011 0.000 0.936 129 D HN 0.284 nan 8.370 nan 0.000 0.514 130 L N -0.191 121.023 121.223 -0.015 0.000 2.276 130 L HA 0.157 4.497 4.340 0.000 0.000 0.194 130 L C 0.245 177.105 176.870 -0.016 0.000 1.099 130 L CA 0.485 55.315 54.840 -0.016 0.000 0.800 130 L CB 0.397 42.445 42.059 -0.019 0.000 0.994 130 L HN -0.158 nan 8.230 nan 0.000 0.475 131 D N -1.399 118.990 120.400 -0.018 0.000 2.738 131 D HA 0.207 4.847 4.640 0.000 0.000 0.218 131 D C 0.306 176.593 176.300 -0.021 0.000 1.345 131 D CA -0.276 53.714 54.000 -0.018 0.000 0.943 131 D CB 1.059 41.849 40.800 -0.018 0.000 1.514 131 D HN -0.028 nan 8.370 nan 0.000 0.585 132 L N 2.640 123.852 121.223 -0.018 0.000 2.141 132 L HA -0.051 4.289 4.340 0.000 0.000 0.209 132 L C 2.108 178.962 176.870 -0.026 0.000 1.094 132 L CA 0.545 55.372 54.840 -0.021 0.000 0.763 132 L CB -0.196 41.853 42.059 -0.016 0.000 0.908 132 L HN 0.428 nan 8.230 nan 0.000 0.437 133 V N -0.839 119.062 119.914 -0.022 0.000 2.295 133 V HA -0.281 3.839 4.120 0.000 0.000 0.246 133 V C 2.519 178.590 176.094 -0.039 0.000 1.049 133 V CA 2.127 64.412 62.300 -0.024 0.000 1.024 133 V CB -0.400 31.415 31.823 -0.014 0.000 0.648 133 V HN 0.374 nan 8.190 nan 0.000 0.447 134 S N -1.108 114.569 115.700 -0.039 0.000 2.428 134 S HA -0.213 4.257 4.470 0.000 0.000 0.230 134 S C 1.938 176.494 174.600 -0.074 0.000 1.014 134 S CA 1.325 59.491 58.200 -0.056 0.000 0.957 134 S CB -0.235 62.939 63.200 -0.042 0.000 0.784 134 S HN 0.680 nan 8.310 nan 0.000 0.499 135 Q N 1.127 120.893 119.800 -0.058 0.000 2.079 135 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 135 Q C 1.654 177.609 176.000 -0.075 0.000 0.974 135 Q CA 1.619 57.387 55.803 -0.059 0.000 0.840 135 Q CB -0.241 28.473 28.738 -0.040 0.000 0.898 135 Q HN 0.375 nan 8.270 nan 0.000 0.430 136 D N 0.445 120.804 120.400 -0.067 0.000 2.123 136 D HA -0.178 4.462 4.640 0.000 0.000 0.196 136 D C 2.002 178.233 176.300 -0.115 0.000 0.992 136 D CA 0.845 54.803 54.000 -0.070 0.000 0.833 136 D CB -0.275 40.496 40.800 -0.048 0.000 0.954 136 D HN 0.280 nan 8.370 nan 0.000 0.455 137 L N 0.049 121.180 121.223 -0.154 0.000 1.989 137 L HA -0.182 4.158 4.340 0.000 0.000 0.211 137 L C 2.341 178.915 176.870 -0.494 0.000 1.071 137 L CA 1.247 55.917 54.840 -0.283 0.000 0.749 137 L CB -0.379 41.530 42.059 -0.250 0.000 0.890 137 L HN 0.194 nan 8.230 nan 0.000 0.431 138 L N -0.421 120.591 121.223 -0.352 0.000 2.191 138 L HA -0.248 4.092 4.340 0.000 0.000 0.212 138 L C 2.484 179.265 176.870 -0.148 0.000 1.103 138 L CA 0.993 55.667 54.840 -0.277 0.000 0.769 138 L CB -0.297 41.688 42.059 -0.124 0.000 0.908 138 L HN 0.338 nan 8.230 nan 0.000 0.438 139 I N -0.285 120.213 120.570 -0.119 0.000 2.315 139 I HA -0.235 3.935 4.170 0.000 0.000 0.248 139 I C 2.769 178.861 176.117 -0.042 0.000 1.117 139 I CA 1.015 62.280 61.300 -0.058 0.000 1.404 139 I CB -0.412 37.561 38.000 -0.045 0.000 1.071 139 I HN 0.185 nan 8.210 nan 0.000 0.419 140 A N 0.145 122.922 122.820 -0.073 0.000 1.898 140 A HA -0.223 4.097 4.320 0.000 0.000 0.216 140 A C 2.110 179.701 177.584 0.012 0.000 1.181 140 A CA 1.443 53.471 52.037 -0.015 0.000 0.620 140 A CB -1.106 17.890 19.000 -0.006 0.000 0.819 140 A HN 0.464 nan 8.150 nan 0.000 0.442 141 H N -0.824 118.070 119.070 -0.293 0.000 2.421 141 H HA -0.054 4.502 4.556 0.000 0.000 0.298 141 H C 2.502 177.739 175.328 -0.153 0.000 1.087 141 H CA 0.607 56.335 56.048 -0.534 0.000 1.330 141 H CB 0.064 29.492 29.762 -0.557 0.000 1.388 141 H HN 0.584 nan 8.280 nan 0.000 0.526 142 A N 0.829 123.691 122.820 0.069 0.000 1.898 142 A HA -0.104 4.216 4.320 0.000 0.000 0.216 142 A C 2.697 180.332 177.584 0.086 0.000 1.181 142 A CA 1.411 53.495 52.037 0.079 0.000 0.620 142 A CB -1.102 17.925 19.000 0.045 0.000 0.819 142 A HN 0.484 nan 8.150 nan 0.000 0.442 143 G N -0.798 108.041 108.800 0.066 0.000 2.422 143 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 143 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 143 G C 1.487 176.444 174.900 0.094 0.000 1.146 143 G CA 1.344 46.481 45.100 0.062 0.000 0.769 143 G HN 0.534 nan 8.290 nan 0.000 0.547 144 E N -0.526 119.759 120.200 0.142 0.000 2.112 144 E HA 0.073 4.423 4.350 0.000 0.000 0.190 144 E C 2.402 179.140 176.600 0.229 0.000 0.979 144 E CA 0.119 56.628 56.400 0.182 0.000 0.814 144 E CB -0.163 29.687 29.700 0.250 0.000 0.762 144 E HN 0.235 nan 8.360 nan 0.000 0.460 145 L N 0.930 122.306 121.223 0.256 0.000 2.093 145 L HA -0.075 4.265 4.340 0.000 0.000 0.208 145 L C 1.930 179.017 176.870 0.363 0.000 1.085 145 L CA 1.669 56.725 54.840 0.360 0.000 0.755 145 L CB -0.530 41.694 42.059 0.275 0.000 0.904 145 L HN 0.167 nan 8.230 nan 0.000 0.435 146 E N -0.874 119.458 120.200 0.219 0.000 2.150 146 E HA -0.232 4.118 4.350 0.000 0.000 0.193 146 E C 2.121 178.787 176.600 0.111 0.000 0.985 146 E CA 0.814 57.309 56.400 0.159 0.000 0.814 146 E CB 0.029 29.782 29.700 0.089 0.000 0.752 146 E HN 0.340 nan 8.360 nan 0.000 0.466 147 K N 0.232 120.679 120.400 0.078 0.000 2.103 147 K HA -0.136 4.184 4.320 0.000 0.000 0.204 147 K C 1.955 178.457 176.600 -0.163 0.000 1.052 147 K CA 0.732 57.003 56.287 -0.027 0.000 0.945 147 K CB -0.094 32.374 32.500 -0.054 0.000 0.722 147 K HN 0.044 nan 8.250 nan 0.000 0.443 148 F N 2.330 122.188 119.950 -0.153 0.000 2.102 148 F HA -0.186 4.341 4.527 0.000 0.000 0.298 148 F C 2.493 178.170 175.800 -0.204 0.000 1.105 148 F CA 1.662 59.568 58.000 -0.158 0.000 1.239 148 F CB -0.333 38.641 39.000 -0.044 0.000 0.991 148 F HN 0.135 nan 8.300 nan 0.000 0.474 149 Q N -0.801 118.905 119.800 -0.156 0.000 2.152 149 Q HA -0.301 4.039 4.340 0.000 0.000 0.206 149 Q C 2.160 178.073 176.000 -0.145 0.000 0.985 149 Q CA 2.176 57.838 55.803 -0.236 0.000 0.863 149 Q CB -0.736 28.041 28.738 0.066 0.000 0.904 149 Q HN 0.663 nan 8.270 nan 0.000 0.422 150 W N 0.465 121.616 121.300 -0.250 0.000 2.358 150 W HA -0.220 4.440 4.660 0.000 0.000 0.303 150 W C 1.432 177.878 176.519 -0.122 0.000 1.208 150 W CA 1.304 58.534 57.345 -0.191 0.000 1.274 150 W CB -0.693 28.622 29.460 -0.242 0.000 1.138 150 W HN 0.156 nan 8.180 nan 0.000 0.515 151 F N 0.470 120.107 119.950 -0.522 0.000 2.126 151 F HA -0.225 4.302 4.527 0.000 0.000 0.299 151 F C 2.461 177.971 175.800 -0.482 0.000 1.096 151 F CA 1.687 59.277 58.000 -0.684 0.000 1.255 151 F CB -1.530 37.104 39.000 -0.610 0.000 0.997 151 F HN -0.267 nan 8.300 nan 0.000 0.479 152 V N 0.273 119.953 119.914 -0.391 0.000 2.255 152 V HA -0.302 3.818 4.120 0.000 0.000 0.247 152 V C 2.464 178.465 176.094 -0.156 0.000 1.051 152 V CA 2.031 64.120 62.300 -0.352 0.000 1.018 152 V CB -0.685 30.880 31.823 -0.429 0.000 0.641 152 V HN 0.245 nan 8.190 nan 0.000 0.445 153 R N 0.254 120.683 120.500 -0.119 0.000 2.081 153 R HA -0.082 4.258 4.340 0.000 0.000 0.235 153 R C 2.442 178.716 176.300 -0.043 0.000 1.131 153 R CA 1.349 57.430 56.100 -0.032 0.000 0.960 153 R CB -0.687 29.651 30.300 0.064 0.000 0.856 153 R HN 0.526 nan 8.270 nan 0.000 0.436 154 A N 0.706 123.432 122.820 -0.156 0.000 2.032 154 A HA -0.218 4.102 4.320 0.000 0.000 0.221 154 A C 1.473 178.948 177.584 -0.183 0.000 1.165 154 A CA 1.634 53.540 52.037 -0.217 0.000 0.645 154 A CB -0.591 18.093 19.000 -0.526 0.000 0.807 154 A HN 0.361 nan 8.150 nan 0.000 0.453 155 H N -0.981 117.977 119.070 -0.186 0.000 2.502 155 H HA 0.204 4.760 4.556 0.000 0.000 0.283 155 H C 1.520 176.787 175.328 -0.102 0.000 1.015 155 H CA 1.311 57.272 56.048 -0.144 0.000 1.298 155 H CB 0.046 29.714 29.762 -0.157 0.000 1.411 155 H HN 0.435 nan 8.280 nan 0.000 0.556 156 L N -0.183 121.046 121.223 0.010 0.000 2.616 156 L HA 0.160 4.500 4.340 0.000 0.000 0.229 156 L C 0.491 177.359 176.870 -0.005 0.000 1.110 156 L CA 0.008 54.835 54.840 -0.023 0.000 0.884 156 L CB 0.183 42.190 42.059 -0.088 0.000 1.115 156 L HN 0.178 nan 8.230 nan 0.000 0.481 157 E N 0.562 120.763 120.200 0.002 0.000 2.391 157 E HA 0.180 4.530 4.350 0.000 0.000 0.255 157 E C -0.064 176.543 176.600 0.011 0.000 1.187 157 E CA -0.004 56.409 56.400 0.022 0.000 0.941 157 E CB 1.045 30.766 29.700 0.034 0.000 1.010 157 E HN -0.067 nan 8.360 nan 0.000 0.458 158 S N -0.088 115.624 115.700 0.021 0.000 2.737 158 S HA 0.419 4.889 4.470 0.000 0.000 0.269 158 S C 0.319 174.930 174.600 0.019 0.000 1.150 158 S CA 0.250 58.459 58.200 0.015 0.000 1.077 158 S CB 0.700 63.911 63.200 0.017 0.000 1.075 158 S HN 0.712 nan 8.310 nan 0.000 0.476 159 A N 3.930 126.758 122.820 0.014 0.000 1.468 159 A HA -0.278 4.042 4.320 0.000 0.000 0.366 159 A C 1.576 179.174 177.584 0.024 0.000 4.910 159 A CA 2.474 54.521 52.037 0.017 0.000 1.092 159 A CB -1.981 17.027 19.000 0.012 0.000 1.433 159 A HN 1.729 nan 8.150 nan 0.000 0.711 160 G N -1.524 107.291 108.800 0.024 0.000 3.882 160 G HA2 0.540 4.500 3.960 0.000 0.000 0.283 160 G HA3 0.540 4.500 3.960 0.000 0.000 0.283 160 G C 1.213 176.133 174.900 0.033 0.000 1.283 160 G CA 0.845 45.961 45.100 0.026 0.000 1.402 160 G HN 2.106 nan 8.290 nan 0.000 0.618 161 G N -0.214 108.612 108.800 0.042 0.000 2.441 161 G HA2 -0.288 3.672 3.960 0.000 0.000 0.298 161 G HA3 -0.288 3.672 3.960 0.000 0.000 0.298 161 G C 0.158 175.091 174.900 0.055 0.000 0.949 161 G CA 0.478 45.611 45.100 0.055 0.000 1.072 161 G HN 0.639 nan 8.290 nan 0.000 0.512 162 Q N -1.182 118.650 119.800 0.053 0.000 2.330 162 Q HA 0.563 4.903 4.340 0.000 0.000 0.269 162 Q C -0.216 175.828 176.000 0.074 0.000 1.022 162 Q CA -1.140 54.698 55.803 0.059 0.000 0.796 162 Q CB 1.297 30.062 28.738 0.046 0.000 1.271 162 Q HN 0.182 nan 8.270 nan 0.000 0.450 163 L N 2.726 124.013 121.223 0.108 0.000 2.410 163 L HA 0.276 4.616 4.340 0.000 0.000 0.273 163 L C 0.821 177.797 176.870 0.176 0.000 1.144 163 L CA 1.006 55.942 54.840 0.160 0.000 0.863 163 L CB 0.516 42.752 42.059 0.294 0.000 1.140 163 L HN 0.795 nan 8.230 nan 0.000 0.463 164 T N 1.839 116.445 114.554 0.086 0.000 3.316 164 T HA 0.387 4.737 4.350 0.000 0.000 0.341 164 T C 0.271 174.981 174.700 0.018 0.000 1.397 164 T CA -0.416 61.721 62.100 0.061 0.000 1.085 164 T CB -0.673 68.206 68.868 0.019 0.000 1.160 164 T HN 0.513 nan 8.240 nan 0.000 0.694 165 H N 0.000 119.083 119.070 0.022 0.000 2.539 165 H HA 0.000 4.556 4.556 0.000 0.000 0.296 165 H CA 0.000 56.061 56.048 0.022 0.000 1.023 165 H CB 0.000 29.776 29.762 0.024 0.000 1.292 165 H HN 0.000 nan 8.280 nan 0.000 0.496