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 1voq_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 0.000 177.302 177.300 0.004 0.000 1.155 2 P CA 0.000 63.103 63.100 0.005 0.000 0.800 2 P CB 0.000 31.703 31.700 0.005 0.000 0.726 3 I N 1.664 122.236 120.570 0.003 0.000 2.542 3 I HA 0.432 4.602 4.170 0.000 0.000 0.278 3 I C 0.932 177.051 176.117 0.002 0.000 1.069 3 I CA 0.034 61.335 61.300 0.002 0.000 1.100 3 I CB 1.804 39.803 38.000 -0.002 0.000 1.204 3 I HN 0.650 nan 8.210 nan 0.000 0.470 4 T N 1.099 115.655 114.554 0.004 0.000 3.536 4 T HA 0.279 4.629 4.350 0.000 0.000 0.242 4 T C 0.584 175.288 174.700 0.007 0.000 0.980 4 T CA 0.177 62.280 62.100 0.005 0.000 1.132 4 T CB 0.292 69.164 68.868 0.006 0.000 1.185 4 T HN 0.266 nan 8.240 nan 0.000 0.374 5 K N 0.215 120.621 120.400 0.010 0.000 2.598 5 K HA 0.385 4.705 4.320 0.000 0.000 0.169 5 K C 0.958 177.567 176.600 0.014 0.000 1.370 5 K CA -0.118 56.177 56.287 0.013 0.000 1.121 5 K CB -0.055 32.453 32.500 0.014 0.000 1.178 5 K HN 0.112 nan 8.250 nan 0.000 0.536 6 E N 2.072 122.280 120.200 0.012 0.000 2.023 6 E HA -0.182 4.168 4.350 0.000 0.000 0.196 6 E C 1.237 177.847 176.600 0.016 0.000 1.003 6 E CA 1.460 57.868 56.400 0.012 0.000 0.809 6 E CB -0.004 29.702 29.700 0.010 0.000 0.755 6 E HN 0.362 nan 8.360 nan 0.000 0.449 7 E N 0.868 121.077 120.200 0.016 0.000 2.160 7 E HA -0.156 4.194 4.350 0.000 0.000 0.195 7 E C 1.866 178.483 176.600 0.029 0.000 0.991 7 E CA 0.783 57.195 56.400 0.020 0.000 0.810 7 E CB -0.145 29.565 29.700 0.016 0.000 0.742 7 E HN 0.309 nan 8.360 nan 0.000 0.466 8 K N 0.544 120.960 120.400 0.027 0.000 2.442 8 K HA -0.093 4.227 4.320 0.000 0.000 0.198 8 K C 2.104 178.726 176.600 0.038 0.000 1.042 8 K CA 0.456 56.764 56.287 0.035 0.000 0.958 8 K CB -0.037 32.480 32.500 0.029 0.000 0.766 8 K HN 0.175 nan 8.250 nan 0.000 0.474 9 Q N 1.294 121.112 119.800 0.029 0.000 2.096 9 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 9 Q C 1.981 177.997 176.000 0.026 0.000 0.982 9 Q CA 1.898 57.716 55.803 0.024 0.000 0.850 9 Q CB -0.169 28.579 28.738 0.018 0.000 0.901 9 Q HN 0.423 nan 8.270 nan 0.000 0.422 10 K N -0.034 120.387 120.400 0.034 0.000 2.155 10 K HA -0.035 4.285 4.320 0.000 0.000 0.203 10 K C 1.395 178.026 176.600 0.053 0.000 1.052 10 K CA 1.232 57.539 56.287 0.034 0.000 0.948 10 K CB -0.058 32.471 32.500 0.047 0.000 0.728 10 K HN -0.016 nan 8.250 nan 0.000 0.448 11 V N 1.691 121.655 119.914 0.084 0.000 3.564 11 V HA -0.009 4.111 4.120 0.000 0.000 0.283 11 V C 1.478 177.621 176.094 0.081 0.000 1.227 11 V CA 0.746 63.120 62.300 0.123 0.000 1.217 11 V CB -1.197 30.697 31.823 0.117 0.000 0.994 11 V HN 0.330 nan 8.190 nan 0.000 0.446 12 I N -0.938 119.658 120.570 0.043 0.000 3.443 12 I HA 0.025 4.195 4.170 0.000 0.000 0.277 12 I C 2.063 178.181 176.117 0.003 0.000 1.169 12 I CA 0.507 61.824 61.300 0.029 0.000 1.419 12 I CB 0.113 38.128 38.000 0.025 0.000 1.331 12 I HN 0.194 nan 8.210 nan 0.000 0.458 13 Q N 0.224 120.012 119.800 -0.020 0.000 2.319 13 Q HA 0.001 4.341 4.340 0.000 0.000 0.202 13 Q C 1.193 177.133 176.000 -0.101 0.000 0.896 13 Q CA 0.398 56.172 55.803 -0.049 0.000 0.942 13 Q CB 0.859 29.571 28.738 -0.042 0.000 1.083 13 Q HN 0.368 nan 8.270 nan 0.000 0.510 14 E N 0.058 120.182 120.200 -0.126 0.000 2.625 14 E HA 0.096 4.446 4.350 0.000 0.000 0.185 14 E C -0.616 175.754 176.600 -0.383 0.000 1.085 14 E CA 0.096 56.313 56.400 -0.304 0.000 1.137 14 E CB 0.217 29.713 29.700 -0.340 0.000 1.687 14 E HN 0.099 nan 8.360 nan 0.000 0.512 15 F N 1.469 121.414 119.950 -0.009 0.000 2.509 15 F HA 0.657 5.184 4.527 -0.000 0.000 0.344 15 F C 0.021 175.821 175.800 0.001 0.000 1.197 15 F CA -0.129 57.867 58.000 -0.007 0.000 1.294 15 F CB 0.897 39.894 39.000 -0.006 0.000 1.643 15 F HN 0.212 nan 8.300 nan 0.000 0.596 16 A N 1.379 124.267 122.820 0.114 0.000 2.557 16 A HA 0.725 5.045 4.320 0.000 0.000 0.292 16 A C -0.166 177.452 177.584 0.058 0.000 1.139 16 A CA -0.980 51.113 52.037 0.092 0.000 0.665 16 A CB 1.515 20.559 19.000 0.074 0.000 1.285 16 A HN 0.245 nan 8.150 nan 0.000 0.433 17 R N -0.671 119.882 120.500 0.088 0.000 1.128 17 R HA 0.447 4.787 4.340 0.000 0.000 0.078 17 R C -0.210 176.122 176.300 0.053 0.000 0.715 17 R CA -0.062 56.099 56.100 0.102 0.000 2.061 17 R CB -0.774 29.683 30.300 0.262 0.000 0.798 17 R HN 0.576 nan 8.270 nan 0.000 0.757 18 F N 1.510 121.470 119.950 0.017 0.000 2.539 18 F HA 0.139 4.666 4.527 0.000 0.000 0.340 18 F C -1.364 174.441 175.800 0.009 0.000 1.185 18 F CA -1.530 56.477 58.000 0.011 0.000 1.333 18 F CB -0.700 38.307 39.000 0.012 0.000 1.152 18 F HN 0.168 nan 8.300 nan 0.000 0.602 19 P HA 0.109 nan 4.420 nan 0.000 0.247 19 P C 0.297 177.654 177.300 0.095 0.000 1.147 19 P CA 1.269 64.424 63.100 0.092 0.000 0.964 19 P CB -0.318 31.428 31.700 0.076 0.000 0.944 20 G N 2.470 111.316 108.800 0.077 0.000 2.145 20 G HA2 -0.173 3.787 3.960 0.000 0.000 0.145 20 G HA3 -0.173 3.787 3.960 0.000 0.000 0.145 20 G C -0.151 174.792 174.900 0.071 0.000 1.017 20 G CA -0.571 44.567 45.100 0.063 0.000 0.682 20 G HN 0.568 nan 8.290 nan 0.000 0.504 21 D N 1.673 122.125 120.400 0.087 0.000 2.383 21 D HA 0.308 4.948 4.640 0.000 0.000 0.275 21 D C 1.792 178.131 176.300 0.065 0.000 1.344 21 D CA 1.027 55.081 54.000 0.090 0.000 0.984 21 D CB 0.459 41.319 40.800 0.101 0.000 1.104 21 D HN 0.385 nan 8.370 nan 0.000 0.524 22 T N 0.451 115.037 114.554 0.053 0.000 3.086 22 T HA 0.341 4.691 4.350 0.000 0.000 0.250 22 T C 1.062 175.785 174.700 0.038 0.000 1.074 22 T CA -0.013 62.112 62.100 0.040 0.000 0.988 22 T CB 0.442 69.328 68.868 0.030 0.000 0.988 22 T HN 0.378 nan 8.240 nan 0.000 0.530 23 G N 0.244 109.072 108.800 0.046 0.000 5.515 23 G HA2 0.389 4.349 3.960 0.000 0.000 0.198 23 G HA3 0.389 4.349 3.960 0.000 0.000 0.198 23 G C -0.384 174.549 174.900 0.054 0.000 0.858 23 G CA -0.473 44.652 45.100 0.042 0.000 0.634 23 G HN 0.333 nan 8.290 nan 0.000 0.290 24 S N -0.720 115.021 115.700 0.068 0.000 2.758 24 S HA 0.535 5.005 4.470 0.000 0.000 0.292 24 S C 1.685 176.330 174.600 0.075 0.000 1.131 24 S CA -0.119 58.130 58.200 0.083 0.000 0.997 24 S CB 1.390 64.653 63.200 0.105 0.000 1.111 24 S HN 0.166 nan 8.310 nan 0.000 0.552 25 T N 1.887 116.492 114.554 0.084 0.000 2.788 25 T HA -0.115 4.235 4.350 0.000 0.000 0.268 25 T C 1.399 176.132 174.700 0.055 0.000 1.044 25 T CA 1.544 63.686 62.100 0.070 0.000 1.139 25 T CB -0.389 68.528 68.868 0.081 0.000 0.867 25 T HN 0.541 nan 8.240 nan 0.000 0.454 26 E N 0.643 120.888 120.200 0.076 0.000 2.209 26 E HA -0.054 4.296 4.350 0.000 0.000 0.196 26 E C 1.039 177.687 176.600 0.081 0.000 0.993 26 E CA 0.671 57.127 56.400 0.093 0.000 0.819 26 E CB -0.051 29.733 29.700 0.141 0.000 0.745 26 E HN 0.326 nan 8.360 nan 0.000 0.477 27 V N 0.194 120.149 119.914 0.068 0.000 2.771 27 V HA 0.226 4.346 4.120 0.000 0.000 0.355 27 V C 0.425 176.541 176.094 0.036 0.000 1.289 27 V CA -0.295 62.037 62.300 0.055 0.000 1.231 27 V CB 0.296 32.158 31.823 0.065 0.000 1.396 27 V HN 0.072 nan 8.190 nan 0.000 0.628 28 Q N 0.014 119.830 119.800 0.027 0.000 2.362 28 Q HA 0.207 4.547 4.340 0.000 0.000 0.190 28 Q C 1.793 177.797 176.000 0.007 0.000 0.763 28 Q CA 0.457 56.273 55.803 0.022 0.000 0.681 28 Q CB 0.651 29.408 28.738 0.033 0.000 2.020 28 Q HN 0.313 nan 8.270 nan 0.000 0.483 29 V N 1.824 121.741 119.914 0.005 0.000 2.720 29 V HA -0.236 3.884 4.120 0.000 0.000 0.256 29 V C 2.112 178.191 176.094 -0.025 0.000 1.082 29 V CA 1.732 64.028 62.300 -0.007 0.000 1.101 29 V CB -1.171 30.652 31.823 -0.001 0.000 0.693 29 V HN 0.532 nan 8.190 nan 0.000 0.479 30 A N 0.510 123.309 122.820 -0.035 0.000 1.873 30 A HA -0.214 4.106 4.320 0.000 0.000 0.218 30 A C 2.084 179.637 177.584 -0.052 0.000 1.193 30 A CA 2.037 54.033 52.037 -0.067 0.000 0.629 30 A CB -0.620 18.327 19.000 -0.088 0.000 0.826 30 A HN 0.440 nan 8.150 nan 0.000 0.447 31 L N -0.158 121.048 121.223 -0.028 0.000 2.129 31 L HA -0.220 4.120 4.340 0.000 0.000 0.212 31 L C 2.473 179.328 176.870 -0.025 0.000 1.087 31 L CA 1.457 56.285 54.840 -0.020 0.000 0.757 31 L CB -0.832 41.224 42.059 -0.006 0.000 0.896 31 L HN 0.422 nan 8.230 nan 0.000 0.434 32 L N -1.872 119.335 121.223 -0.026 0.000 1.973 32 L HA -0.193 4.147 4.340 0.000 0.000 0.208 32 L C 2.411 179.260 176.870 -0.036 0.000 1.073 32 L CA 1.788 56.611 54.840 -0.029 0.000 0.746 32 L CB -1.479 40.565 42.059 -0.025 0.000 0.891 32 L HN 0.162 nan 8.230 nan 0.000 0.433 33 T N 0.703 115.232 114.554 -0.041 0.000 2.720 33 T HA -0.206 4.144 4.350 0.000 0.000 0.268 33 T C 1.967 176.639 174.700 -0.047 0.000 1.037 33 T CA 1.380 63.452 62.100 -0.046 0.000 1.144 33 T CB -0.351 68.483 68.868 -0.057 0.000 0.864 33 T HN 0.226 nan 8.240 nan 0.000 0.444 34 L N 0.549 121.742 121.223 -0.051 0.000 2.127 34 L HA -0.094 4.246 4.340 0.000 0.000 0.211 34 L C 2.723 179.574 176.870 -0.032 0.000 1.089 34 L CA 1.350 56.163 54.840 -0.045 0.000 0.757 34 L CB -0.117 41.916 42.059 -0.044 0.000 0.899 34 L HN 0.022 nan 8.230 nan 0.000 0.434 35 R N 0.148 120.630 120.500 -0.031 0.000 2.153 35 R HA -0.011 4.329 4.340 0.000 0.000 0.218 35 R C 2.090 178.372 176.300 -0.030 0.000 1.072 35 R CA 1.044 57.128 56.100 -0.028 0.000 0.990 35 R CB -0.494 29.788 30.300 -0.030 0.000 0.889 35 R HN 0.476 nan 8.270 nan 0.000 0.452 36 I N 0.996 121.547 120.570 -0.033 0.000 2.315 36 I HA -0.360 3.810 4.170 0.000 0.000 0.251 36 I C 1.532 177.634 176.117 -0.024 0.000 1.125 36 I CA 1.443 62.724 61.300 -0.032 0.000 1.392 36 I CB -0.480 37.500 38.000 -0.033 0.000 1.065 36 I HN 0.293 nan 8.210 nan 0.000 0.424 37 N N 1.055 119.742 118.700 -0.023 0.000 2.094 37 N HA -0.200 4.540 4.740 0.000 0.000 0.191 37 N C 1.555 177.056 175.510 -0.014 0.000 1.023 37 N CA 1.160 54.199 53.050 -0.018 0.000 0.857 37 N CB -0.095 38.382 38.487 -0.017 0.000 1.013 37 N HN 0.451 nan 8.380 nan 0.000 0.426 38 R N 0.892 121.383 120.500 -0.015 0.000 2.397 38 R HA 0.168 4.508 4.340 0.000 0.000 0.241 38 R C 1.668 177.962 176.300 -0.009 0.000 0.914 38 R CA 0.026 56.119 56.100 -0.011 0.000 1.071 38 R CB -0.548 29.746 30.300 -0.011 0.000 1.116 38 R HN 0.288 nan 8.270 nan 0.000 0.524 39 L N 0.787 122.000 121.223 -0.016 0.000 2.102 39 L HA 0.108 4.448 4.340 0.000 0.000 0.202 39 L C 1.604 178.478 176.870 0.007 0.000 1.076 39 L CA 1.228 56.056 54.840 -0.020 0.000 0.761 39 L CB -0.105 41.929 42.059 -0.041 0.000 0.921 39 L HN -0.023 nan 8.230 nan 0.000 0.444 40 S N -0.207 115.493 115.700 -0.001 0.000 2.547 40 S HA -0.176 4.294 4.470 0.000 0.000 0.235 40 S C 1.648 176.257 174.600 0.016 0.000 0.980 40 S CA 1.022 59.228 58.200 0.010 0.000 0.941 40 S CB -0.363 62.836 63.200 -0.001 0.000 0.763 40 S HN 0.529 nan 8.310 nan 0.000 0.532 41 E N 0.755 120.961 120.200 0.010 0.000 2.338 41 E HA -0.196 4.154 4.350 0.000 0.000 0.197 41 E C 1.229 177.810 176.600 -0.031 0.000 1.007 41 E CA 0.611 57.003 56.400 -0.013 0.000 0.849 41 E CB -0.045 29.645 29.700 -0.017 0.000 0.774 41 E HN 0.578 nan 8.360 nan 0.000 0.506 42 H N -0.387 118.626 119.070 -0.095 0.000 2.553 42 H HA 0.126 4.682 4.556 0.000 0.000 0.269 42 H C 1.172 176.474 175.328 -0.043 0.000 1.011 42 H CA 0.436 56.411 56.048 -0.121 0.000 1.150 42 H CB 0.104 29.831 29.762 -0.058 0.000 1.339 42 H HN 0.156 nan 8.280 nan 0.000 0.604 43 L N -0.808 120.408 121.223 -0.012 0.000 2.640 43 L HA 0.110 4.450 4.340 0.000 0.000 0.230 43 L C 2.212 179.074 176.870 -0.013 0.000 1.123 43 L CA 0.079 54.924 54.840 0.010 0.000 0.900 43 L CB 0.088 42.172 42.059 0.041 0.000 1.146 43 L HN 0.137 nan 8.230 nan 0.000 0.484 44 K N 0.172 120.543 120.400 -0.048 0.000 2.009 44 K HA -0.099 4.221 4.320 0.000 0.000 0.210 44 K C 0.723 177.326 176.600 0.005 0.000 1.049 44 K CA 1.294 57.566 56.287 -0.025 0.000 0.929 44 K CB 0.359 32.833 32.500 -0.043 0.000 0.714 44 K HN 0.088 nan 8.250 nan 0.000 0.440 45 V N -2.420 117.515 119.914 0.034 0.000 3.554 45 V HA 0.143 4.263 4.120 0.000 0.000 0.309 45 V C -0.359 175.823 176.094 0.147 0.000 1.435 45 V CA -0.483 61.882 62.300 0.108 0.000 0.978 45 V CB 0.997 32.925 31.823 0.175 0.000 1.144 45 V HN 0.406 nan 8.190 nan 0.000 0.479 46 H N -1.145 117.807 119.070 -0.197 0.000 3.329 46 H HA -0.206 4.350 4.556 -0.000 0.000 0.245 46 H C 1.404 176.632 175.328 -0.166 0.000 1.099 46 H CA 1.223 57.100 56.048 -0.284 0.000 1.186 46 H CB -1.354 27.924 29.762 -0.808 0.000 1.243 46 H HN 0.621 nan 8.280 nan 0.000 0.319 47 K N 1.308 121.716 120.400 0.014 0.000 2.442 47 K HA -0.096 4.224 4.320 0.000 0.000 0.198 47 K C 1.006 177.597 176.600 -0.014 0.000 1.044 47 K CA 1.408 57.721 56.287 0.044 0.000 0.948 47 K CB 0.084 32.606 32.500 0.037 0.000 0.762 47 K HN 0.444 nan 8.250 nan 0.000 0.472 48 K N -0.013 120.318 120.400 -0.116 0.000 2.358 48 K HA 0.002 4.322 4.320 0.000 0.000 0.197 48 K C 0.065 176.327 176.600 -0.562 0.000 1.025 48 K CA -0.038 56.029 56.287 -0.367 0.000 1.104 48 K CB 0.447 32.808 32.500 -0.231 0.000 0.855 48 K HN -0.013 nan 8.250 nan 0.000 0.531 49 D N 1.717 122.027 120.400 -0.150 0.000 2.662 49 D HA -0.057 4.583 4.640 0.000 0.000 0.228 49 D C 0.724 177.069 176.300 0.076 0.000 1.093 49 D CA 0.234 54.271 54.000 0.062 0.000 1.075 49 D CB -0.061 40.975 40.800 0.392 0.000 1.122 49 D HN 0.194 nan 8.370 nan 0.000 0.475 50 H N 0.688 119.794 119.070 0.060 0.000 2.489 50 H HA -0.123 4.433 4.556 -0.000 0.000 0.295 50 H C 0.714 175.979 175.328 -0.106 0.000 1.082 50 H CA 0.950 56.953 56.048 -0.075 0.000 1.295 50 H CB -0.282 29.340 29.762 -0.234 0.000 1.380 50 H HN 0.588 nan 8.280 nan 0.000 0.548 51 H N -0.382 118.784 119.070 0.161 0.000 2.611 51 H HA 0.121 4.677 4.556 0.000 0.000 0.283 51 H C 0.801 176.172 175.328 0.072 0.000 1.075 51 H CA 0.442 56.553 56.048 0.104 0.000 1.184 51 H CB 0.523 30.329 29.762 0.074 0.000 1.294 51 H HN 0.138 nan 8.280 nan 0.000 0.619 52 S N -2.329 113.460 115.700 0.149 0.000 2.364 52 S HA -0.088 4.382 4.470 0.000 0.000 0.274 52 S C 1.454 176.082 174.600 0.046 0.000 1.016 52 S CA -0.379 57.845 58.200 0.040 0.000 1.332 52 S CB 0.044 63.183 63.200 -0.102 0.000 1.056 52 S HN 0.569 nan 8.310 nan 0.000 0.525 53 H N 2.639 121.737 119.070 0.046 0.000 2.389 53 H HA 0.173 4.729 4.556 -0.000 0.000 0.299 53 H C 1.946 177.294 175.328 0.034 0.000 1.081 53 H CA 1.552 57.635 56.048 0.059 0.000 1.345 53 H CB 0.011 29.844 29.762 0.117 0.000 1.393 53 H HN 0.263 nan 8.280 nan 0.000 0.520 54 R N 0.183 120.827 120.500 0.240 0.000 2.299 54 R HA 0.002 4.342 4.340 0.000 0.000 0.197 54 R C 2.088 178.423 176.300 0.059 0.000 0.971 54 R CA 0.611 56.801 56.100 0.150 0.000 1.030 54 R CB -0.154 30.205 30.300 0.098 0.000 0.932 54 R HN 0.312 nan 8.270 nan 0.000 0.477 55 G N 0.564 109.386 108.800 0.037 0.000 2.625 55 G HA2 -0.175 3.785 3.960 0.000 0.000 0.214 55 G HA3 -0.175 3.785 3.960 0.000 0.000 0.214 55 G C 1.005 175.892 174.900 -0.021 0.000 1.132 55 G CA 0.204 45.307 45.100 0.005 0.000 0.782 55 G HN 0.316 nan 8.290 nan 0.000 0.538 56 L N -0.474 120.727 121.223 -0.037 0.000 2.609 56 L HA 0.451 4.791 4.340 0.000 0.000 0.230 56 L C 1.963 178.815 176.870 -0.030 0.000 1.087 56 L CA 0.277 55.083 54.840 -0.056 0.000 0.874 56 L CB 0.042 42.033 42.059 -0.113 0.000 1.114 56 L HN 0.071 nan 8.230 nan 0.000 0.488 57 L N -0.060 121.161 121.223 -0.003 0.000 2.353 57 L HA -0.055 4.285 4.340 0.000 0.000 0.220 57 L C 1.724 178.598 176.870 0.007 0.000 1.133 57 L CA 1.692 56.541 54.840 0.015 0.000 0.798 57 L CB -0.468 41.615 42.059 0.039 0.000 0.922 57 L HN 0.343 nan 8.230 nan 0.000 0.445 58 M N -1.788 117.813 119.600 0.002 0.000 2.494 58 M HA 0.105 4.585 4.480 0.000 0.000 0.232 58 M C 1.002 177.300 176.300 -0.004 0.000 1.137 58 M CA 0.604 55.905 55.300 0.001 0.000 1.012 58 M CB 0.126 32.727 32.600 0.001 0.000 1.567 58 M HN 0.208 nan 8.290 nan 0.000 0.486 59 M N -1.851 117.744 119.600 -0.008 0.000 2.289 59 M HA 0.122 4.602 4.480 0.000 0.000 0.335 59 M C 1.233 177.529 176.300 -0.008 0.000 0.961 59 M CA -0.060 55.234 55.300 -0.009 0.000 1.018 59 M CB 0.838 33.428 32.600 -0.017 0.000 1.678 59 M HN -0.039 nan 8.290 nan 0.000 0.589 60 V N 0.415 120.327 119.914 -0.005 0.000 2.594 60 V HA -0.145 3.975 4.120 0.000 0.000 0.253 60 V C 2.246 178.341 176.094 0.003 0.000 1.069 60 V CA 2.326 64.626 62.300 -0.001 0.000 1.082 60 V CB -1.163 30.663 31.823 0.005 0.000 0.680 60 V HN 0.649 nan 8.190 nan 0.000 0.469 61 G N -0.980 107.822 108.800 0.003 0.000 2.439 61 G HA2 -0.223 3.737 3.960 0.000 0.000 0.212 61 G HA3 -0.223 3.737 3.960 0.000 0.000 0.212 61 G C 1.454 176.359 174.900 0.008 0.000 1.199 61 G CA 0.732 45.836 45.100 0.006 0.000 0.807 61 G HN 0.437 nan 8.290 nan 0.000 0.537 62 Q N 0.558 120.361 119.800 0.005 0.000 2.152 62 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 62 Q C 2.444 178.450 176.000 0.011 0.000 0.985 62 Q CA 1.846 57.654 55.803 0.008 0.000 0.863 62 Q CB -0.384 28.356 28.738 0.004 0.000 0.904 62 Q HN 0.418 nan 8.270 nan 0.000 0.422 63 R N 0.183 120.685 120.500 0.005 0.000 2.117 63 R HA -0.149 4.191 4.340 0.000 0.000 0.243 63 R C 0.955 177.262 176.300 0.012 0.000 1.143 63 R CA 2.030 58.131 56.100 0.002 0.000 0.968 63 R CB -0.044 30.253 30.300 -0.005 0.000 0.863 63 R HN 0.430 nan 8.270 nan 0.000 0.444 64 R N -2.210 118.301 120.500 0.018 0.000 2.668 64 R HA 0.309 4.649 4.340 0.000 0.000 0.435 64 R C 1.010 177.332 176.300 0.035 0.000 1.059 64 R CA -0.401 55.717 56.100 0.029 0.000 1.073 64 R CB 0.219 30.534 30.300 0.025 0.000 1.401 64 R HN -0.086 nan 8.270 nan 0.000 0.590 65 R N 0.577 121.097 120.500 0.034 0.000 2.075 65 R HA 0.297 4.637 4.340 0.000 0.000 0.220 65 R C 0.386 176.718 176.300 0.053 0.000 1.118 65 R CA 0.584 56.704 56.100 0.032 0.000 0.986 65 R CB 0.196 30.507 30.300 0.018 0.000 0.884 65 R HN 0.227 nan 8.270 nan 0.000 0.439 66 L N 2.450 123.716 121.223 0.071 0.000 2.451 66 L HA 0.084 4.424 4.340 0.000 0.000 0.272 66 L C 0.367 177.322 176.870 0.142 0.000 1.258 66 L CA 0.071 54.985 54.840 0.123 0.000 1.132 66 L CB 0.042 42.184 42.059 0.138 0.000 1.361 66 L HN 0.334 nan 8.230 nan 0.000 0.438 67 L N 0.724 122.024 121.223 0.129 0.000 2.775 67 L HA 0.227 4.567 4.340 0.000 0.000 0.175 67 L C 1.122 178.046 176.870 0.089 0.000 1.110 67 L CA -0.372 54.539 54.840 0.118 0.000 0.862 67 L CB 0.109 42.220 42.059 0.086 0.000 1.381 67 L HN 0.349 nan 8.230 nan 0.000 0.499 68 R N 0.389 120.937 120.500 0.081 0.000 4.154 68 R HA 0.013 4.353 4.340 0.000 0.000 0.186 68 R C -0.323 176.078 176.300 0.168 0.000 1.750 68 R CA 0.231 56.372 56.100 0.068 0.000 1.431 68 R CB -0.146 30.182 30.300 0.046 0.000 1.383 68 R HN 0.330 nan 8.270 nan 0.000 0.788 69 Y N -0.762 119.526 120.300 -0.021 0.000 2.728 69 Y HA 0.015 4.565 4.550 0.000 0.000 0.320 69 Y C 0.045 175.944 175.900 -0.001 0.000 0.900 69 Y CA 0.072 58.168 58.100 -0.007 0.000 0.942 69 Y CB 0.419 38.886 38.460 0.011 0.000 1.426 69 Y HN 0.085 nan 8.280 nan 0.000 0.566 70 L N 1.196 122.364 121.223 -0.091 0.000 2.577 70 L HA 0.188 4.529 4.340 0.000 0.000 0.225 70 L C 2.121 178.877 176.870 -0.191 0.000 1.053 70 L CA 1.444 56.212 54.840 -0.120 0.000 0.866 70 L CB -1.045 41.069 42.059 0.092 0.000 1.132 70 L HN 0.458 nan 8.230 nan 0.000 0.486 71 Q N 0.070 119.625 119.800 -0.409 0.000 2.302 71 Q HA -0.014 4.326 4.340 0.000 0.000 0.202 71 Q C 1.245 176.990 176.000 -0.425 0.000 0.936 71 Q CA 0.506 55.761 55.803 -0.913 0.000 0.886 71 Q CB -0.099 27.992 28.738 -1.078 0.000 0.986 71 Q HN 0.329 nan 8.270 nan 0.000 0.487 72 R N 0.063 120.420 120.500 -0.239 0.000 2.423 72 R HA 0.173 4.513 4.340 0.000 0.000 0.248 72 R C 0.337 176.573 176.300 -0.107 0.000 1.019 72 R CA 0.099 56.119 56.100 -0.134 0.000 1.119 72 R CB 0.388 30.649 30.300 -0.065 0.000 1.176 72 R HN 0.294 nan 8.270 nan 0.000 0.526 73 E N -0.521 119.594 120.200 -0.141 0.000 3.458 73 E HA 0.011 4.361 4.350 0.000 0.000 0.234 73 E C -1.069 175.465 176.600 -0.110 0.000 1.185 73 E CA -0.210 56.121 56.400 -0.116 0.000 1.483 73 E CB 0.199 29.815 29.700 -0.140 0.000 2.700 73 E HN -0.035 nan 8.360 nan 0.000 0.945 74 D N 3.433 123.753 120.400 -0.134 0.000 2.380 74 D HA 0.187 4.827 4.640 0.000 0.000 0.230 74 D C -1.685 174.599 176.300 -0.027 0.000 1.154 74 D CA -1.580 52.373 54.000 -0.079 0.000 0.859 74 D CB 1.583 42.329 40.800 -0.090 0.000 1.045 74 D HN 0.031 nan 8.370 nan 0.000 0.495 75 P HA -0.143 nan 4.420 nan 0.000 0.228 75 P C 0.997 178.395 177.300 0.162 0.000 1.151 75 P CA 0.609 63.806 63.100 0.163 0.000 0.770 75 P CB 0.753 32.536 31.700 0.140 0.000 0.786 76 E N 1.704 121.947 120.200 0.071 0.000 2.007 76 E HA -0.164 4.186 4.350 0.000 0.000 0.194 76 E C 2.077 178.706 176.600 0.049 0.000 0.999 76 E CA 1.468 57.896 56.400 0.046 0.000 0.811 76 E CB -0.699 29.015 29.700 0.024 0.000 0.762 76 E HN 0.080 nan 8.360 nan 0.000 0.450 77 R N -0.867 119.657 120.500 0.041 0.000 2.339 77 R HA -0.075 4.265 4.340 0.000 0.000 0.199 77 R C 1.469 177.824 176.300 0.092 0.000 1.018 77 R CA 0.627 56.753 56.100 0.044 0.000 1.036 77 R CB -0.198 30.107 30.300 0.008 0.000 0.899 77 R HN 0.322 nan 8.270 nan 0.000 0.473 78 Y N 0.778 121.058 120.300 -0.034 0.000 2.226 78 Y HA 0.087 4.637 4.550 -0.000 0.000 0.281 78 Y C 1.219 177.112 175.900 -0.012 0.000 1.107 78 Y CA 0.844 58.929 58.100 -0.024 0.000 1.109 78 Y CB 0.069 38.511 38.460 -0.032 0.000 1.047 78 Y HN -0.299 nan 8.280 nan 0.000 0.494 79 R N 0.945 121.221 120.500 -0.373 0.000 2.788 79 R HA 0.266 4.606 4.340 0.000 0.000 0.264 79 R C 1.651 177.851 176.300 -0.166 0.000 1.267 79 R CA 0.367 56.211 56.100 -0.426 0.000 1.213 79 R CB -0.229 29.881 30.300 -0.317 0.000 1.256 79 R HN 0.489 nan 8.270 nan 0.000 0.556 80 A N 0.545 123.306 122.820 -0.099 0.000 1.917 80 A HA -0.130 4.190 4.320 0.000 0.000 0.219 80 A C 1.470 179.032 177.584 -0.036 0.000 1.182 80 A CA 1.315 53.333 52.037 -0.031 0.000 0.633 80 A CB 0.106 19.106 19.000 -0.000 0.000 0.819 80 A HN 0.408 nan 8.150 nan 0.000 0.448 81 L N -1.736 119.436 121.223 -0.086 0.000 3.631 81 L HA 0.282 4.622 4.340 0.000 0.000 0.346 81 L C 0.897 177.694 176.870 -0.122 0.000 1.329 81 L CA -0.275 54.507 54.840 -0.096 0.000 1.018 81 L CB 0.236 42.207 42.059 -0.146 0.000 1.412 81 L HN 0.257 nan 8.230 nan 0.000 0.618 82 I N 0.209 120.687 120.570 -0.154 0.000 2.226 82 I HA -0.241 3.929 4.170 0.000 0.000 0.245 82 I C 1.688 177.734 176.117 -0.118 0.000 1.100 82 I CA 1.512 62.713 61.300 -0.164 0.000 1.374 82 I CB 0.059 37.898 38.000 -0.267 0.000 1.057 82 I HN 0.357 nan 8.210 nan 0.000 0.413 83 E N 0.700 120.838 120.200 -0.103 0.000 2.520 83 E HA -0.162 4.188 4.350 0.000 0.000 0.201 83 E C 1.358 177.925 176.600 -0.055 0.000 1.122 83 E CA 0.310 56.669 56.400 -0.068 0.000 0.896 83 E CB -0.001 29.667 29.700 -0.053 0.000 0.891 83 E HN 0.352 nan 8.360 nan 0.000 0.533 84 K N 0.188 120.546 120.400 -0.070 0.000 2.483 84 K HA 0.188 4.508 4.320 0.000 0.000 0.206 84 K C 0.801 177.357 176.600 -0.074 0.000 1.086 84 K CA 0.056 56.303 56.287 -0.068 0.000 1.052 84 K CB 0.782 33.230 32.500 -0.086 0.000 0.904 84 K HN 0.044 nan 8.250 nan 0.000 0.557 85 L N -1.312 119.868 121.223 -0.071 0.000 3.857 85 L HA 0.267 4.607 4.340 0.000 0.000 0.369 85 L C 0.571 177.411 176.870 -0.050 0.000 1.105 85 L CA 0.012 54.814 54.840 -0.063 0.000 1.360 85 L CB 1.104 43.118 42.059 -0.074 0.000 1.813 85 L HN 0.271 nan 8.230 nan 0.000 0.630 86 G N 1.775 110.543 108.800 -0.053 0.000 2.877 86 G HA2 -0.231 3.729 3.960 0.000 0.000 0.279 86 G HA3 -0.231 3.729 3.960 0.000 0.000 0.279 86 G C -0.772 174.106 174.900 -0.036 0.000 1.431 86 G CA -0.319 44.756 45.100 -0.041 0.000 0.883 86 G HN 0.085 nan 8.290 nan 0.000 0.547 87 I N 0.625 121.182 120.570 -0.023 0.000 2.582 87 I HA 0.576 4.746 4.170 0.000 0.000 0.292 87 I C -0.116 176.001 176.117 -0.001 0.000 1.066 87 I CA -1.018 60.276 61.300 -0.010 0.000 1.053 87 I CB 2.116 40.116 38.000 -0.000 0.000 1.241 87 I HN 0.780 nan 8.210 nan 0.000 0.421 88 R N 2.859 123.360 120.500 0.002 0.000 1.933 88 R HA -0.113 4.227 4.340 0.000 0.000 0.367 88 R C -0.398 175.902 176.300 0.001 0.000 1.206 88 R CA 0.509 56.612 56.100 0.005 0.000 1.060 88 R CB -1.830 28.476 30.300 0.009 0.000 3.102 88 R HN 0.988 nan 8.270 nan 0.000 0.490 89 G N 0.000 108.800 108.800 0.000 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 45.100 45.100 -0.001 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925