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 2wri_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.281 177.300 -0.032 0.000 1.155 2 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 2 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 3 I N 0.560 121.111 120.570 -0.031 0.000 2.828 3 I HA 0.237 4.407 4.170 0.000 0.000 0.292 3 I C 0.791 176.896 176.117 -0.020 0.000 1.206 3 I CA 0.085 61.371 61.300 -0.023 0.000 1.420 3 I CB 0.044 38.029 38.000 -0.024 0.000 1.368 3 I HN 0.473 nan 8.210 nan 0.000 0.556 4 T N 2.530 117.076 114.554 -0.014 0.000 2.868 4 T HA 0.271 4.621 4.350 0.000 0.000 0.292 4 T C 0.882 175.576 174.700 -0.010 0.000 1.028 4 T CA -0.612 61.481 62.100 -0.012 0.000 1.059 4 T CB 1.536 70.399 68.868 -0.008 0.000 0.991 4 T HN 0.748 nan 8.240 nan 0.000 0.531 5 K N 0.818 121.212 120.400 -0.009 0.000 2.103 5 K HA -0.153 4.168 4.320 0.000 0.000 0.207 5 K C 2.296 178.893 176.600 -0.004 0.000 1.048 5 K CA 1.971 58.253 56.287 -0.007 0.000 0.930 5 K CB -0.078 32.418 32.500 -0.007 0.000 0.716 5 K HN 0.744 nan 8.250 nan 0.000 0.444 6 E N 0.824 121.023 120.200 -0.002 0.000 2.016 6 E HA -0.190 4.160 4.350 0.000 0.000 0.190 6 E C 2.085 178.688 176.600 0.004 0.000 0.985 6 E CA 0.771 57.171 56.400 0.001 0.000 0.802 6 E CB -0.073 29.628 29.700 0.001 0.000 0.762 6 E HN 0.304 nan 8.360 nan 0.000 0.448 7 E N 1.443 121.644 120.200 0.002 0.000 2.130 7 E HA -0.283 4.067 4.350 0.000 0.000 0.196 7 E C 2.074 178.679 176.600 0.008 0.000 0.998 7 E CA 1.365 57.769 56.400 0.006 0.000 0.806 7 E CB 0.041 29.742 29.700 0.001 0.000 0.738 7 E HN 0.042 nan 8.360 nan 0.000 0.459 8 K N -0.329 120.072 120.400 0.001 0.000 2.155 8 K HA -0.165 4.156 4.320 0.000 0.000 0.203 8 K C 2.216 178.820 176.600 0.007 0.000 1.052 8 K CA 1.087 57.373 56.287 -0.001 0.000 0.948 8 K CB 0.172 32.666 32.500 -0.010 0.000 0.728 8 K HN 0.039 nan 8.250 nan 0.000 0.448 9 Q N 1.255 121.059 119.800 0.007 0.000 1.990 9 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 9 Q C 1.939 177.952 176.000 0.022 0.000 0.980 9 Q CA 1.889 57.698 55.803 0.010 0.000 0.832 9 Q CB -0.541 28.201 28.738 0.006 0.000 0.897 9 Q HN 0.303 nan 8.270 nan 0.000 0.427 10 K N 0.808 121.221 120.400 0.021 0.000 2.184 10 K HA -0.194 4.126 4.320 0.000 0.000 0.210 10 K C 1.753 178.386 176.600 0.055 0.000 1.048 10 K CA 2.117 58.421 56.287 0.028 0.000 0.931 10 K CB -0.797 31.718 32.500 0.025 0.000 0.718 10 K HN 0.055 nan 8.250 nan 0.000 0.465 11 V N 1.029 120.987 119.914 0.074 0.000 2.232 11 V HA -0.166 3.954 4.120 0.000 0.000 0.239 11 V C 2.426 178.615 176.094 0.157 0.000 1.040 11 V CA 1.924 64.312 62.300 0.147 0.000 0.996 11 V CB -0.520 31.358 31.823 0.091 0.000 0.638 11 V HN 0.355 nan 8.190 nan 0.000 0.453 12 I N -0.038 120.578 120.570 0.077 0.000 2.121 12 I HA -0.377 3.793 4.170 0.000 0.000 0.243 12 I C 1.634 177.780 176.117 0.048 0.000 1.047 12 I CA 1.715 63.045 61.300 0.050 0.000 1.308 12 I CB -0.483 37.520 38.000 0.006 0.000 1.015 12 I HN 0.423 nan 8.210 nan 0.000 0.410 13 Q N 0.524 120.344 119.800 0.032 0.000 3.151 13 Q HA -0.025 4.316 4.340 0.000 0.000 0.277 13 Q C 0.385 176.391 176.000 0.011 0.000 1.343 13 Q CA 0.256 56.066 55.803 0.013 0.000 0.925 13 Q CB 0.216 28.958 28.738 0.008 0.000 1.771 13 Q HN 0.405 nan 8.270 nan 0.000 0.514 14 E N -1.194 119.017 120.200 0.018 0.000 2.967 14 E HA 0.001 4.352 4.350 0.000 0.000 0.287 14 E C -0.197 176.338 176.600 -0.109 0.000 1.132 14 E CA -0.093 56.269 56.400 -0.063 0.000 2.067 14 E CB -0.636 29.036 29.700 -0.047 0.000 2.121 14 E HN 0.244 nan 8.360 nan 0.000 1.046 15 F N 2.649 122.576 119.950 -0.039 0.000 2.722 15 F HA 0.371 4.898 4.527 0.000 0.000 0.298 15 F C 1.093 176.859 175.800 -0.057 0.000 1.175 15 F CA 0.710 58.686 58.000 -0.041 0.000 1.462 15 F CB -0.478 38.498 39.000 -0.039 0.000 1.111 15 F HN 0.123 nan 8.300 nan 0.000 0.592 16 A N 0.574 123.430 122.820 0.060 0.000 2.520 16 A HA 0.093 4.414 4.320 0.000 0.000 0.235 16 A C 1.487 179.031 177.584 -0.068 0.000 1.065 16 A CA -0.321 51.682 52.037 -0.057 0.000 0.764 16 A CB 0.418 19.354 19.000 -0.107 0.000 1.002 16 A HN 0.190 nan 8.150 nan 0.000 0.502 17 R N 0.216 120.633 120.500 -0.139 0.000 2.276 17 R HA 0.162 4.502 4.340 0.000 0.000 0.196 17 R C -0.700 175.673 176.300 0.121 0.000 0.961 17 R CA 0.579 56.676 56.100 -0.005 0.000 1.024 17 R CB -0.823 29.512 30.300 0.059 0.000 0.940 17 R HN 0.858 nan 8.270 nan 0.000 0.480 18 F N -3.229 116.736 119.950 0.025 0.000 2.686 18 F HA 0.370 4.897 4.527 0.000 0.000 0.315 18 F C -3.165 172.646 175.800 0.017 0.000 1.088 18 F CA -3.259 54.751 58.000 0.017 0.000 1.034 18 F CB 0.330 39.340 39.000 0.016 0.000 1.280 18 F HN -0.268 nan 8.300 nan 0.000 0.463 19 P HA 0.270 nan 4.420 nan 0.000 0.252 19 P C 0.698 178.110 177.300 0.188 0.000 1.147 19 P CA 2.269 65.452 63.100 0.138 0.000 0.779 19 P CB 0.033 31.812 31.700 0.132 0.000 0.733 20 G N 2.171 110.989 108.800 0.031 0.000 2.173 20 G HA2 -0.156 3.804 3.960 0.000 0.000 0.174 20 G HA3 -0.156 3.804 3.960 0.000 0.000 0.174 20 G C -0.442 174.394 174.900 -0.106 0.000 1.025 20 G CA -0.371 44.756 45.100 0.045 0.000 0.706 20 G HN 0.633 nan 8.290 nan 0.000 0.499 21 D N 0.723 120.904 120.400 -0.365 0.000 2.472 21 D HA 0.534 5.175 4.640 0.000 0.000 0.234 21 D C 1.643 177.800 176.300 -0.238 0.000 1.088 21 D CA 0.257 53.937 54.000 -0.534 0.000 0.882 21 D CB 0.615 40.840 40.800 -0.958 0.000 1.037 21 D HN 0.182 nan 8.370 nan 0.000 0.520 22 T N -0.247 114.229 114.554 -0.130 0.000 3.044 22 T HA 0.226 4.576 4.350 0.000 0.000 0.255 22 T C 1.391 176.053 174.700 -0.064 0.000 1.073 22 T CA 0.462 62.517 62.100 -0.075 0.000 1.125 22 T CB 0.318 69.162 68.868 -0.040 0.000 0.908 22 T HN 0.243 nan 8.240 nan 0.000 0.480 23 G N 1.461 110.224 108.800 -0.061 0.000 3.142 23 G HA2 0.375 4.335 3.960 0.000 0.000 0.178 23 G HA3 0.375 4.335 3.960 0.000 0.000 0.178 23 G C 0.119 174.991 174.900 -0.046 0.000 1.941 23 G CA 0.355 45.430 45.100 -0.042 0.000 0.902 23 G HN 1.101 nan 8.290 nan 0.000 0.517 24 S N -2.160 113.525 115.700 -0.025 0.000 3.344 24 S HA -0.192 4.278 4.470 0.000 0.000 0.857 24 S C 1.234 175.839 174.600 0.008 0.000 1.135 24 S CA 1.068 59.268 58.200 -0.002 0.000 1.051 24 S CB -1.186 61.994 63.200 -0.034 0.000 0.755 24 S HN 0.914 nan 8.310 nan 0.000 0.268 25 T N 5.604 120.188 114.554 0.050 0.000 2.516 25 T HA -0.203 4.147 4.350 0.000 0.000 0.261 25 T C 1.687 176.410 174.700 0.037 0.000 1.130 25 T CA 1.861 63.999 62.100 0.063 0.000 1.193 25 T CB -0.770 68.200 68.868 0.170 0.000 0.864 25 T HN 0.846 nan 8.240 nan 0.000 0.410 26 E N 0.396 120.633 120.200 0.063 0.000 2.239 26 E HA -0.255 4.095 4.350 0.000 0.000 0.240 26 E C 2.269 178.868 176.600 -0.002 0.000 1.079 26 E CA 2.008 58.442 56.400 0.057 0.000 0.991 26 E CB -1.148 28.611 29.700 0.098 0.000 0.863 26 E HN 0.343 nan 8.360 nan 0.000 0.491 27 V N 1.531 121.447 119.914 0.003 0.000 2.220 27 V HA -0.344 3.776 4.120 0.000 0.000 0.250 27 V C 2.593 178.628 176.094 -0.100 0.000 1.056 27 V CA 2.560 64.838 62.300 -0.036 0.000 1.016 27 V CB -0.856 30.945 31.823 -0.036 0.000 0.639 27 V HN 0.334 nan 8.190 nan 0.000 0.446 28 Q N -0.578 119.180 119.800 -0.070 0.000 2.197 28 Q HA -0.240 4.100 4.340 0.000 0.000 0.211 28 Q C 2.217 178.156 176.000 -0.102 0.000 0.993 28 Q CA 2.202 57.960 55.803 -0.075 0.000 0.883 28 Q CB -0.483 28.224 28.738 -0.052 0.000 0.916 28 Q HN 0.636 nan 8.270 nan 0.000 0.418 29 V N 0.472 120.317 119.914 -0.115 0.000 2.453 29 V HA -0.241 3.879 4.120 0.000 0.000 0.247 29 V C 2.227 178.172 176.094 -0.248 0.000 1.048 29 V CA 1.588 63.804 62.300 -0.141 0.000 1.049 29 V CB -1.036 30.718 31.823 -0.115 0.000 0.672 29 V HN 0.400 nan 8.190 nan 0.000 0.457 30 A N 0.463 123.043 122.820 -0.400 0.000 1.845 30 A HA -0.143 4.177 4.320 0.000 0.000 0.215 30 A C 2.193 179.578 177.584 -0.333 0.000 1.195 30 A CA 1.682 53.336 52.037 -0.639 0.000 0.616 30 A CB -0.696 17.682 19.000 -1.036 0.000 0.832 30 A HN 0.353 nan 8.150 nan 0.000 0.443 31 L N -0.331 120.759 121.223 -0.223 0.000 2.010 31 L HA -0.268 4.072 4.340 0.000 0.000 0.219 31 L C 2.699 179.502 176.870 -0.113 0.000 1.077 31 L CA 2.021 56.783 54.840 -0.131 0.000 0.773 31 L CB -1.602 40.400 42.059 -0.094 0.000 0.892 31 L HN 0.436 nan 8.230 nan 0.000 0.436 32 L N -0.798 120.358 121.223 -0.111 0.000 1.955 32 L HA -0.253 4.087 4.340 0.000 0.000 0.213 32 L C 2.551 179.367 176.870 -0.091 0.000 1.072 32 L CA 2.052 56.840 54.840 -0.087 0.000 0.755 32 L CB -1.161 40.852 42.059 -0.077 0.000 0.888 32 L HN 0.314 nan 8.230 nan 0.000 0.432 33 T N 0.561 115.045 114.554 -0.117 0.000 2.721 33 T HA -0.247 4.103 4.350 0.000 0.000 0.268 33 T C 1.746 176.393 174.700 -0.087 0.000 1.038 33 T CA 1.654 63.690 62.100 -0.106 0.000 1.145 33 T CB -0.400 68.383 68.868 -0.142 0.000 0.858 33 T HN 0.133 nan 8.240 nan 0.000 0.459 34 L N 1.616 122.779 121.223 -0.100 0.000 1.976 34 L HA -0.056 4.285 4.340 0.000 0.000 0.209 34 L C 2.475 179.316 176.870 -0.048 0.000 1.071 34 L CA 1.705 56.505 54.840 -0.066 0.000 0.746 34 L CB -0.691 41.329 42.059 -0.066 0.000 0.890 34 L HN 0.086 nan 8.230 nan 0.000 0.432 35 R N -0.281 120.188 120.500 -0.051 0.000 2.112 35 R HA -0.215 4.125 4.340 0.000 0.000 0.242 35 R C 2.312 178.594 176.300 -0.031 0.000 1.137 35 R CA 2.159 58.235 56.100 -0.040 0.000 0.944 35 R CB -0.873 29.401 30.300 -0.042 0.000 0.857 35 R HN 0.440 nan 8.270 nan 0.000 0.435 36 I N 1.427 121.974 120.570 -0.038 0.000 2.091 36 I HA -0.370 3.801 4.170 0.000 0.000 0.239 36 I C 1.862 177.967 176.117 -0.020 0.000 1.061 36 I CA 1.868 63.148 61.300 -0.033 0.000 1.317 36 I CB -0.617 37.358 38.000 -0.042 0.000 1.031 36 I HN 0.326 nan 8.210 nan 0.000 0.401 37 N N 0.169 118.857 118.700 -0.020 0.000 2.061 37 N HA -0.201 4.540 4.740 0.000 0.000 0.193 37 N C 1.973 177.486 175.510 0.005 0.000 1.030 37 N CA 0.948 53.993 53.050 -0.008 0.000 0.856 37 N CB -0.130 38.351 38.487 -0.010 0.000 1.023 37 N HN 0.268 nan 8.380 nan 0.000 0.424 38 R N 1.191 121.691 120.500 0.001 0.000 2.080 38 R HA -0.085 4.255 4.340 0.000 0.000 0.236 38 R C 2.343 178.665 176.300 0.037 0.000 1.137 38 R CA 0.765 56.871 56.100 0.010 0.000 0.943 38 R CB -1.179 29.115 30.300 -0.010 0.000 0.846 38 R HN 0.354 nan 8.270 nan 0.000 0.431 39 L N 0.570 121.812 121.223 0.032 0.000 1.971 39 L HA -0.246 4.094 4.340 0.000 0.000 0.215 39 L C 2.551 179.469 176.870 0.080 0.000 1.072 39 L CA 1.830 56.715 54.840 0.075 0.000 0.758 39 L CB -0.571 41.511 42.059 0.039 0.000 0.889 39 L HN 0.236 nan 8.230 nan 0.000 0.433 40 S N -0.626 115.093 115.700 0.032 0.000 2.400 40 S HA -0.318 4.152 4.470 0.000 0.000 0.234 40 S C 1.758 176.379 174.600 0.035 0.000 1.049 40 S CA 2.208 60.421 58.200 0.021 0.000 1.039 40 S CB -0.176 63.029 63.200 0.007 0.000 0.856 40 S HN 0.463 nan 8.310 nan 0.000 0.465 41 E N -0.249 119.981 120.200 0.050 0.000 2.076 41 E HA -0.055 4.296 4.350 0.000 0.000 0.190 41 E C 1.870 178.520 176.600 0.083 0.000 0.979 41 E CA 1.330 57.764 56.400 0.057 0.000 0.807 41 E CB -0.439 29.293 29.700 0.053 0.000 0.761 41 E HN 0.788 nan 8.360 nan 0.000 0.454 42 H N 0.159 119.228 119.070 -0.002 0.000 2.353 42 H HA -0.088 4.468 4.556 0.000 0.000 0.298 42 H C 1.725 177.068 175.328 0.025 0.000 1.103 42 H CA 1.906 57.933 56.048 -0.035 0.000 1.293 42 H CB -0.318 29.389 29.762 -0.092 0.000 1.372 42 H HN 0.172 nan 8.280 nan 0.000 0.501 43 L N 0.004 121.124 121.223 -0.172 0.000 2.109 43 L HA -0.067 4.273 4.340 0.000 0.000 0.207 43 L C 2.324 179.165 176.870 -0.048 0.000 1.086 43 L CA 1.117 55.854 54.840 -0.171 0.000 0.760 43 L CB -0.297 41.747 42.059 -0.025 0.000 0.910 43 L HN 0.210 nan 8.230 nan 0.000 0.437 44 K N -0.456 119.944 120.400 0.000 0.000 2.585 44 K HA -0.060 4.260 4.320 0.000 0.000 0.194 44 K C 1.336 177.952 176.600 0.027 0.000 1.037 44 K CA 0.429 56.728 56.287 0.021 0.000 0.964 44 K CB 0.230 32.747 32.500 0.028 0.000 0.787 44 K HN 0.211 nan 8.250 nan 0.000 0.488 45 V N -1.015 118.926 119.914 0.044 0.000 3.097 45 V HA -0.011 4.109 4.120 0.000 0.000 0.223 45 V C 0.045 176.164 176.094 0.041 0.000 1.199 45 V CA 0.214 62.563 62.300 0.082 0.000 1.260 45 V CB -0.037 31.917 31.823 0.218 0.000 1.155 45 V HN 0.122 nan 8.190 nan 0.000 0.509 46 H N 1.880 120.855 119.070 -0.158 0.000 3.118 46 H HA 0.292 4.849 4.556 0.000 0.000 0.266 46 H C 0.732 175.941 175.328 -0.197 0.000 1.465 46 H CA -0.060 55.884 56.048 -0.174 0.000 1.460 46 H CB -0.121 29.511 29.762 -0.216 0.000 1.661 46 H HN 0.314 nan 8.280 nan 0.000 0.516 47 K N 1.333 121.706 120.400 -0.046 0.000 2.444 47 K HA 0.044 4.364 4.320 0.000 0.000 0.193 47 K C 0.913 177.445 176.600 -0.113 0.000 1.024 47 K CA 0.235 56.496 56.287 -0.044 0.000 1.077 47 K CB 0.522 33.014 32.500 -0.014 0.000 0.833 47 K HN 0.103 nan 8.250 nan 0.000 0.517 48 K N 0.679 120.961 120.400 -0.196 0.000 2.358 48 K HA 0.020 4.340 4.320 0.000 0.000 0.200 48 K C 0.195 176.476 176.600 -0.531 0.000 1.030 48 K CA 0.263 56.282 56.287 -0.446 0.000 1.097 48 K CB 0.441 32.801 32.500 -0.232 0.000 0.862 48 K HN 0.025 nan 8.250 nan 0.000 0.534 49 D N 1.543 121.808 120.400 -0.224 0.000 2.885 49 D HA -0.049 4.592 4.640 0.000 0.000 0.234 49 D C 0.703 177.026 176.300 0.038 0.000 1.129 49 D CA 0.084 54.056 54.000 -0.046 0.000 0.991 49 D CB 0.035 40.858 40.800 0.039 0.000 1.137 49 D HN 0.126 nan 8.370 nan 0.000 0.459 50 H N 0.205 119.351 119.070 0.127 0.000 2.422 50 H HA -0.138 4.418 4.556 0.000 0.000 0.298 50 H C 1.301 176.687 175.328 0.095 0.000 1.098 50 H CA 1.115 57.188 56.048 0.041 0.000 1.315 50 H CB -0.199 29.530 29.762 -0.054 0.000 1.382 50 H HN 0.529 nan 8.280 nan 0.000 0.523 51 H N 0.390 119.553 119.070 0.156 0.000 2.289 51 H HA -0.094 4.462 4.556 0.000 0.000 0.296 51 H C 2.481 177.886 175.328 0.129 0.000 1.091 51 H CA 1.908 58.031 56.048 0.124 0.000 1.274 51 H CB -0.119 29.692 29.762 0.082 0.000 1.364 51 H HN 0.175 nan 8.280 nan 0.000 0.490 52 S N -0.436 115.418 115.700 0.257 0.000 2.383 52 S HA -0.210 4.260 4.470 0.000 0.000 0.227 52 S C 2.023 176.726 174.600 0.171 0.000 1.026 52 S CA 1.005 59.320 58.200 0.192 0.000 0.981 52 S CB -0.328 63.008 63.200 0.226 0.000 0.818 52 S HN 0.584 nan 8.310 nan 0.000 0.472 53 H N 2.129 121.255 119.070 0.094 0.000 2.431 53 H HA -0.095 4.461 4.556 0.000 0.000 0.297 53 H C 2.327 177.680 175.328 0.042 0.000 1.115 53 H CA 1.737 57.825 56.048 0.067 0.000 1.277 53 H CB -0.179 29.637 29.762 0.090 0.000 1.372 53 H HN 0.316 nan 8.280 nan 0.000 0.516 54 R N 0.218 120.830 120.500 0.185 0.000 2.075 54 R HA -0.088 4.252 4.340 0.000 0.000 0.232 54 R C 2.560 178.874 176.300 0.024 0.000 1.126 54 R CA 1.198 57.356 56.100 0.096 0.000 0.963 54 R CB -0.524 29.811 30.300 0.059 0.000 0.858 54 R HN 0.394 nan 8.270 nan 0.000 0.435 55 G N 1.950 110.769 108.800 0.031 0.000 2.480 55 G HA2 -0.311 3.650 3.960 0.000 0.000 0.216 55 G HA3 -0.311 3.650 3.960 0.000 0.000 0.216 55 G C 1.350 176.233 174.900 -0.028 0.000 1.200 55 G CA 0.836 45.941 45.100 0.008 0.000 0.782 55 G HN 0.327 nan 8.290 nan 0.000 0.554 56 L N 0.625 121.816 121.223 -0.054 0.000 2.040 56 L HA -0.207 4.133 4.340 0.000 0.000 0.228 56 L C 2.772 179.572 176.870 -0.117 0.000 1.092 56 L CA 1.749 56.525 54.840 -0.107 0.000 0.805 56 L CB -0.663 41.276 42.059 -0.202 0.000 0.905 56 L HN 0.199 nan 8.230 nan 0.000 0.443 57 L N -1.461 119.676 121.223 -0.143 0.000 1.956 57 L HA -0.317 4.023 4.340 0.000 0.000 0.216 57 L C 2.662 179.502 176.870 -0.049 0.000 1.073 57 L CA 2.609 57.394 54.840 -0.092 0.000 0.762 57 L CB -0.920 41.106 42.059 -0.055 0.000 0.889 57 L HN 0.434 nan 8.230 nan 0.000 0.433 58 M N -1.185 118.395 119.600 -0.033 0.000 2.089 58 M HA -0.339 4.141 4.480 0.000 0.000 0.257 58 M C 2.396 178.680 176.300 -0.027 0.000 1.071 58 M CA 1.975 57.262 55.300 -0.022 0.000 1.096 58 M CB -0.433 32.159 32.600 -0.014 0.000 1.330 58 M HN 0.256 nan 8.290 nan 0.000 0.403 59 M N -0.003 119.577 119.600 -0.034 0.000 2.065 59 M HA -0.213 4.268 4.480 0.000 0.000 0.259 59 M C 1.985 178.262 176.300 -0.037 0.000 1.069 59 M CA 1.735 57.013 55.300 -0.036 0.000 1.110 59 M CB -0.116 32.459 32.600 -0.041 0.000 1.328 59 M HN 0.082 nan 8.290 nan 0.000 0.405 60 V N -0.169 119.719 119.914 -0.042 0.000 2.261 60 V HA -0.204 3.916 4.120 0.000 0.000 0.246 60 V C 2.511 178.592 176.094 -0.022 0.000 1.047 60 V CA 2.081 64.360 62.300 -0.035 0.000 1.015 60 V CB -2.037 29.761 31.823 -0.042 0.000 0.642 60 V HN 0.711 nan 8.190 nan 0.000 0.446 61 G N -0.507 108.281 108.800 -0.020 0.000 2.491 61 G HA2 -0.422 3.538 3.960 0.000 0.000 0.218 61 G HA3 -0.422 3.538 3.960 0.000 0.000 0.218 61 G C 1.529 176.425 174.900 -0.006 0.000 1.180 61 G CA 1.354 46.448 45.100 -0.009 0.000 0.774 61 G HN 0.536 nan 8.290 nan 0.000 0.562 62 Q N 0.289 120.081 119.800 -0.013 0.000 2.152 62 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 62 Q C 2.461 178.455 176.000 -0.011 0.000 0.985 62 Q CA 2.117 57.911 55.803 -0.015 0.000 0.863 62 Q CB -0.308 28.417 28.738 -0.022 0.000 0.904 62 Q HN 0.588 nan 8.270 nan 0.000 0.422 63 R N -0.257 120.234 120.500 -0.014 0.000 2.073 63 R HA -0.146 4.194 4.340 0.000 0.000 0.234 63 R C 2.437 178.747 176.300 0.017 0.000 1.134 63 R CA 1.487 57.581 56.100 -0.010 0.000 0.952 63 R CB -0.311 29.975 30.300 -0.024 0.000 0.850 63 R HN 0.283 nan 8.270 nan 0.000 0.433 64 R N 0.262 120.773 120.500 0.019 0.000 2.112 64 R HA -0.244 4.096 4.340 0.000 0.000 0.242 64 R C 2.151 178.484 176.300 0.056 0.000 1.137 64 R CA 2.259 58.383 56.100 0.040 0.000 0.944 64 R CB -0.151 30.166 30.300 0.029 0.000 0.857 64 R HN 0.141 nan 8.270 nan 0.000 0.435 65 R N 0.315 120.839 120.500 0.040 0.000 2.103 65 R HA -0.169 4.171 4.340 0.000 0.000 0.234 65 R C 2.263 178.617 176.300 0.090 0.000 1.132 65 R CA 1.677 57.808 56.100 0.051 0.000 0.925 65 R CB -1.132 29.180 30.300 0.019 0.000 0.842 65 R HN 0.155 nan 8.270 nan 0.000 0.430 66 L N 0.495 121.757 121.223 0.065 0.000 1.991 66 L HA -0.231 4.109 4.340 0.000 0.000 0.221 66 L C 2.320 179.301 176.870 0.185 0.000 1.079 66 L CA 1.750 56.649 54.840 0.098 0.000 0.778 66 L CB -1.150 40.934 42.059 0.042 0.000 0.893 66 L HN 0.200 nan 8.230 nan 0.000 0.437 67 L N -1.197 120.116 121.223 0.150 0.000 1.990 67 L HA -0.280 4.060 4.340 0.000 0.000 0.213 67 L C 2.804 179.819 176.870 0.241 0.000 1.072 67 L CA 1.662 56.637 54.840 0.225 0.000 0.755 67 L CB -0.569 41.614 42.059 0.206 0.000 0.889 67 L HN 0.358 nan 8.230 nan 0.000 0.432 68 R N -0.627 119.968 120.500 0.158 0.000 2.103 68 R HA -0.273 4.067 4.340 0.000 0.000 0.242 68 R C 2.458 178.809 176.300 0.085 0.000 1.142 68 R CA 2.113 58.262 56.100 0.083 0.000 0.960 68 R CB -0.558 29.781 30.300 0.065 0.000 0.858 68 R HN 0.327 nan 8.270 nan 0.000 0.439 69 Y N 1.074 121.388 120.300 0.024 0.000 2.097 69 Y HA -0.284 4.266 4.550 0.000 0.000 0.282 69 Y C 2.042 177.955 175.900 0.023 0.000 1.152 69 Y CA 1.863 59.973 58.100 0.017 0.000 1.136 69 Y CB -0.666 37.808 38.460 0.023 0.000 0.975 69 Y HN 0.114 nan 8.280 nan 0.000 0.498 70 L N 1.033 122.288 121.223 0.053 0.000 1.990 70 L HA -0.293 4.048 4.340 0.000 0.000 0.213 70 L C 2.709 179.525 176.870 -0.091 0.000 1.072 70 L CA 2.515 57.341 54.840 -0.023 0.000 0.755 70 L CB -1.227 40.963 42.059 0.217 0.000 0.889 70 L HN 0.520 nan 8.230 nan 0.000 0.432 71 Q N -0.914 118.821 119.800 -0.109 0.000 2.197 71 Q HA -0.290 4.050 4.340 0.000 0.000 0.207 71 Q C 2.393 178.231 176.000 -0.269 0.000 0.984 71 Q CA 1.996 57.556 55.803 -0.405 0.000 0.869 71 Q CB -0.135 28.178 28.738 -0.707 0.000 0.906 71 Q HN 0.483 nan 8.270 nan 0.000 0.426 72 R N -0.657 119.710 120.500 -0.222 0.000 2.127 72 R HA -0.070 4.270 4.340 0.000 0.000 0.217 72 R C 1.671 177.841 176.300 -0.216 0.000 1.074 72 R CA 0.917 56.903 56.100 -0.190 0.000 0.991 72 R CB 0.266 30.476 30.300 -0.150 0.000 0.895 72 R HN 0.214 nan 8.270 nan 0.000 0.450 73 E N 0.534 120.543 120.200 -0.319 0.000 2.021 73 E HA -0.084 4.266 4.350 0.000 0.000 0.189 73 E C -0.170 176.333 176.600 -0.161 0.000 0.980 73 E CA 1.071 57.287 56.400 -0.307 0.000 0.803 73 E CB 0.010 29.395 29.700 -0.525 0.000 0.766 73 E HN 0.203 nan 8.360 nan 0.000 0.449 74 D N -0.033 120.296 120.400 -0.120 0.000 2.330 74 D HA 0.111 4.751 4.640 0.000 0.000 0.249 74 D C -2.257 174.041 176.300 -0.004 0.000 1.306 74 D CA -1.855 52.119 54.000 -0.045 0.000 0.956 74 D CB 1.313 42.107 40.800 -0.011 0.000 1.261 74 D HN -0.189 nan 8.370 nan 0.000 0.544 75 P HA -0.123 nan 4.420 nan 0.000 0.240 75 P C 0.547 177.899 177.300 0.087 0.000 1.186 75 P CA 0.552 63.642 63.100 -0.017 0.000 0.755 75 P CB 0.704 32.363 31.700 -0.069 0.000 0.870 76 E N 2.098 122.345 120.200 0.077 0.000 2.046 76 E HA -0.073 4.277 4.350 0.000 0.000 0.199 76 E C 2.072 178.735 176.600 0.106 0.000 0.948 76 E CA 0.684 57.132 56.400 0.080 0.000 0.876 76 E CB -0.741 28.986 29.700 0.046 0.000 0.901 76 E HN 0.059 nan 8.360 nan 0.000 0.479 77 R N 0.270 120.823 120.500 0.088 0.000 2.417 77 R HA -0.175 4.165 4.340 0.000 0.000 0.220 77 R C 1.884 178.248 176.300 0.107 0.000 1.128 77 R CA 1.161 57.311 56.100 0.083 0.000 1.048 77 R CB -0.807 29.538 30.300 0.075 0.000 0.835 77 R HN 0.332 nan 8.270 nan 0.000 0.483 78 Y N 2.048 122.360 120.300 0.019 0.000 2.170 78 Y HA -0.001 4.549 4.550 0.000 0.000 0.280 78 Y C 2.317 178.233 175.900 0.026 0.000 1.097 78 Y CA 1.027 59.140 58.100 0.021 0.000 1.087 78 Y CB -0.165 38.298 38.460 0.004 0.000 1.016 78 Y HN -0.175 nan 8.280 nan 0.000 0.485 79 R N 0.711 121.344 120.500 0.222 0.000 2.178 79 R HA -0.311 4.029 4.340 0.000 0.000 0.257 79 R C 2.290 178.574 176.300 -0.026 0.000 1.163 79 R CA 1.516 57.673 56.100 0.094 0.000 0.981 79 R CB -0.894 29.487 30.300 0.134 0.000 0.878 79 R HN 0.543 nan 8.270 nan 0.000 0.454 80 A N 1.365 124.184 122.820 -0.002 0.000 1.822 80 A HA -0.165 4.155 4.320 0.000 0.000 0.214 80 A C 2.014 179.581 177.584 -0.027 0.000 1.245 80 A CA 1.171 53.203 52.037 -0.007 0.000 0.608 80 A CB -0.994 18.015 19.000 0.015 0.000 0.896 80 A HN 0.247 nan 8.150 nan 0.000 0.457 81 L N 0.198 121.415 121.223 -0.010 0.000 2.017 81 L HA -0.271 4.069 4.340 0.000 0.000 0.234 81 L C 2.220 179.066 176.870 -0.040 0.000 1.097 81 L CA 2.780 57.637 54.840 0.030 0.000 0.816 81 L CB -0.775 41.288 42.059 0.005 0.000 0.914 81 L HN 0.571 nan 8.230 nan 0.000 0.444 82 I N -0.653 119.783 120.570 -0.223 0.000 2.290 82 I HA -0.333 3.837 4.170 0.000 0.000 0.253 82 I C 2.293 178.340 176.117 -0.115 0.000 1.112 82 I CA 2.478 63.626 61.300 -0.253 0.000 1.377 82 I CB -0.711 36.966 38.000 -0.538 0.000 1.060 82 I HN 0.777 nan 8.210 nan 0.000 0.428 83 E N 0.994 121.148 120.200 -0.078 0.000 2.075 83 E HA -0.111 4.239 4.350 0.000 0.000 0.190 83 E C 1.462 178.065 176.600 0.006 0.000 0.969 83 E CA 0.183 56.565 56.400 -0.029 0.000 0.815 83 E CB 0.015 29.702 29.700 -0.021 0.000 0.776 83 E HN 0.469 nan 8.360 nan 0.000 0.457 84 K N 0.636 121.050 120.400 0.024 0.000 2.773 84 K HA 0.019 4.339 4.320 0.000 0.000 0.222 84 K C 1.076 177.766 176.600 0.150 0.000 0.985 84 K CA 0.166 56.480 56.287 0.045 0.000 1.126 84 K CB 0.227 32.725 32.500 -0.004 0.000 0.919 84 K HN 0.226 nan 8.250 nan 0.000 0.487 85 L N -1.617 119.674 121.223 0.113 0.000 3.712 85 L HA 0.128 4.468 4.340 0.000 0.000 0.357 85 L C 0.029 176.923 176.870 0.040 0.000 1.071 85 L CA 0.119 55.033 54.840 0.122 0.000 1.346 85 L CB 0.940 43.050 42.059 0.084 0.000 1.923 85 L HN 0.361 nan 8.230 nan 0.000 0.621 86 G N 2.703 111.513 108.800 0.016 0.000 2.462 86 G HA2 -0.243 3.717 3.960 0.000 0.000 0.283 86 G HA3 -0.243 3.717 3.960 0.000 0.000 0.283 86 G C -0.347 174.546 174.900 -0.011 0.000 1.043 86 G CA 0.720 45.821 45.100 0.002 0.000 1.300 86 G HN 0.563 nan 8.290 nan 0.000 0.518 87 I N -3.311 117.244 120.570 -0.025 0.000 3.493 87 I HA 0.903 5.073 4.170 0.000 0.000 0.315 87 I C 0.424 176.529 176.117 -0.020 0.000 1.202 87 I CA -1.709 59.575 61.300 -0.027 0.000 0.943 87 I CB 1.565 39.539 38.000 -0.043 0.000 1.349 87 I HN 0.240 nan 8.210 nan 0.000 0.480 88 R N 1.047 121.543 120.500 -0.007 0.000 2.994 88 R HA -0.087 4.253 4.340 0.000 0.000 0.267 88 R C -0.593 175.721 176.300 0.023 0.000 0.914 88 R CA 0.851 56.962 56.100 0.019 0.000 0.668 88 R CB -1.786 28.537 30.300 0.038 0.000 1.524 88 R HN 1.189 nan 8.270 nan 0.000 0.478 89 G N 0.000 108.811 108.800 0.018 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.111 45.100 0.017 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925