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 1voz_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 1.667 122.239 120.570 0.003 0.000 2.542 3 I HA 0.431 4.601 4.170 -0.000 0.000 0.278 3 I C 0.933 177.051 176.117 0.002 0.000 1.069 3 I CA 0.035 61.337 61.300 0.002 0.000 1.100 3 I CB 1.805 39.804 38.000 -0.002 0.000 1.204 3 I HN 0.650 nan 8.210 nan 0.000 0.470 4 T N 1.098 115.655 114.554 0.004 0.000 3.536 4 T HA 0.279 4.629 4.350 -0.000 0.000 0.242 4 T C 0.581 175.285 174.700 0.007 0.000 0.980 4 T CA 0.175 62.278 62.100 0.005 0.000 1.132 4 T CB 0.293 69.164 68.868 0.006 0.000 1.185 4 T HN 0.265 nan 8.240 nan 0.000 0.374 5 K N 0.223 120.629 120.400 0.010 0.000 2.598 5 K HA 0.384 4.704 4.320 -0.000 0.000 0.169 5 K C 0.954 177.562 176.600 0.015 0.000 1.370 5 K CA -0.119 56.176 56.287 0.013 0.000 1.121 5 K CB -0.058 32.451 32.500 0.014 0.000 1.178 5 K HN 0.113 nan 8.250 nan 0.000 0.536 6 E N 2.070 122.278 120.200 0.012 0.000 2.023 6 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 6 E C 1.236 177.846 176.600 0.016 0.000 1.003 6 E CA 1.465 57.872 56.400 0.012 0.000 0.809 6 E CB -0.005 29.701 29.700 0.010 0.000 0.755 6 E HN 0.362 nan 8.360 nan 0.000 0.449 7 E N 0.866 121.075 120.200 0.016 0.000 2.160 7 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 7 E C 1.867 178.484 176.600 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 0.308 nan 8.360 nan 0.000 0.466 8 K N 0.543 120.959 120.400 0.027 0.000 2.442 8 K HA -0.093 4.227 4.320 -0.000 0.000 0.198 8 K C 2.104 178.727 176.600 0.038 0.000 1.042 8 K CA 0.454 56.762 56.287 0.035 0.000 0.958 8 K CB -0.036 32.481 32.500 0.029 0.000 0.766 8 K HN 0.175 nan 8.250 nan 0.000 0.474 9 Q N 1.292 121.110 119.800 0.029 0.000 2.096 9 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 9 Q C 1.982 177.998 176.000 0.026 0.000 0.982 9 Q CA 1.902 57.719 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 -0.031 120.389 120.400 0.034 0.000 2.155 10 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 10 K C 1.399 178.031 176.600 0.053 0.000 1.052 10 K CA 1.238 57.545 56.287 0.034 0.000 0.948 10 K CB -0.062 32.466 32.500 0.047 0.000 0.728 10 K HN -0.016 nan 8.250 nan 0.000 0.448 11 V N 1.684 121.648 119.914 0.084 0.000 3.564 11 V HA -0.011 4.109 4.120 -0.000 0.000 0.283 11 V C 1.483 177.625 176.094 0.081 0.000 1.227 11 V CA 0.753 63.127 62.300 0.123 0.000 1.217 11 V CB -1.195 30.698 31.823 0.117 0.000 0.994 11 V HN 0.331 nan 8.190 nan 0.000 0.446 12 I N -0.936 119.659 120.570 0.043 0.000 3.443 12 I HA 0.024 4.194 4.170 -0.000 0.000 0.277 12 I C 2.065 178.184 176.117 0.003 0.000 1.169 12 I CA 0.506 61.823 61.300 0.029 0.000 1.419 12 I CB 0.112 38.126 38.000 0.025 0.000 1.331 12 I HN 0.194 nan 8.210 nan 0.000 0.458 13 Q N 0.227 120.015 119.800 -0.020 0.000 2.319 13 Q HA -0.000 4.340 4.340 -0.000 0.000 0.202 13 Q C 1.196 177.135 176.000 -0.101 0.000 0.896 13 Q CA 0.404 56.178 55.803 -0.049 0.000 0.942 13 Q CB 0.853 29.566 28.738 -0.042 0.000 1.083 13 Q HN 0.368 nan 8.270 nan 0.000 0.510 14 E N 0.063 120.188 120.200 -0.126 0.000 2.645 14 E HA 0.095 4.445 4.350 -0.000 0.000 0.198 14 E C -0.616 175.755 176.600 -0.383 0.000 1.091 14 E CA 0.093 56.311 56.400 -0.304 0.000 1.096 14 E CB 0.216 29.712 29.700 -0.340 0.000 2.013 14 E HN 0.099 nan 8.360 nan 0.000 0.537 15 F N 1.467 121.412 119.950 -0.009 0.000 2.509 15 F HA 0.655 5.182 4.527 0.000 0.000 0.344 15 F C 0.020 175.820 175.800 0.001 0.000 1.197 15 F CA -0.125 57.870 58.000 -0.007 0.000 1.294 15 F CB 0.893 39.889 39.000 -0.006 0.000 1.643 15 F HN 0.212 nan 8.300 nan 0.000 0.596 16 A N 1.374 124.263 122.820 0.114 0.000 2.557 16 A HA 0.724 5.044 4.320 -0.000 0.000 0.292 16 A C -0.164 177.455 177.584 0.058 0.000 1.139 16 A CA -0.980 51.112 52.037 0.092 0.000 0.665 16 A CB 1.513 20.558 19.000 0.074 0.000 1.285 16 A HN 0.244 nan 8.150 nan 0.000 0.433 17 R N -0.669 119.884 120.500 0.088 0.000 1.128 17 R HA 0.446 4.786 4.340 -0.000 0.000 0.078 17 R C -0.210 176.123 176.300 0.054 0.000 0.715 17 R CA -0.059 56.103 56.100 0.103 0.000 2.061 17 R CB -0.773 29.684 30.300 0.263 0.000 0.798 17 R HN 0.576 nan 8.270 nan 0.000 0.757 18 F N 1.505 121.466 119.950 0.017 0.000 2.490 18 F HA 0.140 4.667 4.527 -0.000 0.000 0.336 18 F C -1.365 174.441 175.800 0.009 0.000 1.178 18 F CA -1.535 56.471 58.000 0.011 0.000 1.301 18 F CB -0.697 38.310 39.000 0.012 0.000 1.175 18 F HN 0.168 nan 8.300 nan 0.000 0.593 19 P HA 0.109 nan 4.420 nan 0.000 0.247 19 P C 0.295 177.653 177.300 0.095 0.000 1.147 19 P CA 1.271 64.426 63.100 0.092 0.000 0.964 19 P CB -0.319 31.427 31.700 0.076 0.000 0.944 20 G N 2.468 111.314 108.800 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 -0.151 174.791 174.900 0.071 0.000 1.017 20 G CA -0.569 44.569 45.100 0.064 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 2.402 21 D HA 0.309 4.949 4.640 -0.000 0.000 0.268 21 D C 1.790 178.129 176.300 0.065 0.000 1.294 21 D CA 1.025 55.079 54.000 0.090 0.000 0.945 21 D CB 0.463 41.324 40.800 0.101 0.000 1.112 21 D HN 0.385 nan 8.370 nan 0.000 0.517 22 T N 0.454 115.040 114.554 0.053 0.000 3.069 22 T HA 0.341 4.691 4.350 -0.000 0.000 0.252 22 T C 1.061 175.784 174.700 0.038 0.000 1.053 22 T CA -0.013 62.111 62.100 0.040 0.000 0.964 22 T CB 0.441 69.327 68.868 0.030 0.000 1.005 22 T HN 0.379 nan 8.240 nan 0.000 0.532 23 G N 0.248 109.076 108.800 0.046 0.000 5.515 23 G HA2 0.390 4.350 3.960 -0.000 0.000 0.198 23 G HA3 0.390 4.350 3.960 -0.000 0.000 0.198 23 G C -0.387 174.546 174.900 0.054 0.000 0.858 23 G CA -0.474 44.651 45.100 0.043 0.000 0.634 23 G HN 0.332 nan 8.290 nan 0.000 0.290 24 S N -0.724 115.017 115.700 0.068 0.000 2.758 24 S HA 0.537 5.007 4.470 -0.000 0.000 0.292 24 S C 1.683 176.328 174.600 0.075 0.000 1.131 24 S CA -0.122 58.128 58.200 0.083 0.000 0.997 24 S CB 1.392 64.655 63.200 0.105 0.000 1.111 24 S HN 0.166 nan 8.310 nan 0.000 0.552 25 T N 1.885 116.489 114.554 0.084 0.000 2.788 25 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 25 T C 1.397 176.130 174.700 0.055 0.000 1.044 25 T CA 1.542 63.684 62.100 0.070 0.000 1.139 25 T CB -0.387 68.529 68.868 0.081 0.000 0.867 25 T HN 0.540 nan 8.240 nan 0.000 0.454 26 E N 0.640 120.885 120.200 0.076 0.000 2.209 26 E HA -0.053 4.297 4.350 -0.000 0.000 0.196 26 E C 1.040 177.688 176.600 0.081 0.000 0.993 26 E CA 0.668 57.124 56.400 0.093 0.000 0.819 26 E CB -0.048 29.737 29.700 0.141 0.000 0.745 26 E HN 0.325 nan 8.360 nan 0.000 0.477 27 V N 0.196 120.151 119.914 0.068 0.000 2.771 27 V HA 0.225 4.345 4.120 -0.000 0.000 0.355 27 V C 0.428 176.544 176.094 0.036 0.000 1.289 27 V CA -0.294 62.038 62.300 0.055 0.000 1.231 27 V CB 0.295 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 0.018 119.834 119.800 0.027 0.000 2.362 28 Q HA 0.207 4.547 4.340 -0.000 0.000 0.190 28 Q C 1.794 177.798 176.000 0.007 0.000 0.763 28 Q CA 0.460 56.276 55.803 0.022 0.000 0.681 28 Q CB 0.648 29.405 28.738 0.033 0.000 2.020 28 Q HN 0.314 nan 8.270 nan 0.000 0.483 29 V N 1.823 121.740 119.914 0.005 0.000 2.720 29 V HA -0.236 3.884 4.120 -0.000 0.000 0.256 29 V C 2.110 178.188 176.094 -0.025 0.000 1.082 29 V CA 1.727 64.023 62.300 -0.007 0.000 1.101 29 V CB -1.172 30.650 31.823 -0.001 0.000 0.693 29 V HN 0.531 nan 8.190 nan 0.000 0.479 30 A N 0.518 123.317 122.820 -0.035 0.000 1.865 30 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 30 A C 2.084 179.637 177.584 -0.052 0.000 1.191 30 A CA 2.033 54.030 52.037 -0.067 0.000 0.623 30 A CB -0.621 18.326 19.000 -0.089 0.000 0.826 30 A HN 0.439 nan 8.150 nan 0.000 0.444 31 L N -0.158 121.048 121.223 -0.028 0.000 2.129 31 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 31 L C 2.474 179.329 176.870 -0.025 0.000 1.087 31 L CA 1.466 56.294 54.840 -0.020 0.000 0.757 31 L CB -0.834 41.222 42.059 -0.006 0.000 0.896 31 L HN 0.422 nan 8.230 nan 0.000 0.434 32 L N -1.880 119.327 121.223 -0.026 0.000 1.973 32 L HA -0.192 4.148 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 1.783 56.606 54.840 -0.029 0.000 0.746 32 L CB -1.474 40.570 42.059 -0.025 0.000 0.891 32 L HN 0.162 nan 8.230 nan 0.000 0.433 33 T N 0.705 115.235 114.554 -0.041 0.000 2.720 33 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 33 T C 1.966 176.638 174.700 -0.047 0.000 1.037 33 T CA 1.381 63.454 62.100 -0.046 0.000 1.144 33 T CB -0.350 68.484 68.868 -0.057 0.000 0.864 33 T HN 0.226 nan 8.240 nan 0.000 0.444 34 L N 0.546 121.739 121.223 -0.051 0.000 2.127 34 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 34 L C 2.722 179.573 176.870 -0.032 0.000 1.089 34 L CA 1.345 56.158 54.840 -0.045 0.000 0.757 34 L CB -0.116 41.916 42.059 -0.044 0.000 0.899 34 L HN 0.021 nan 8.230 nan 0.000 0.434 35 R N 0.149 120.631 120.500 -0.031 0.000 2.153 35 R HA -0.011 4.329 4.340 -0.000 0.000 0.218 35 R C 2.089 178.372 176.300 -0.030 0.000 1.072 35 R CA 1.047 57.130 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 0.994 121.544 120.570 -0.033 0.000 2.315 36 I HA -0.358 3.812 4.170 -0.000 0.000 0.251 36 I C 1.529 177.631 176.117 -0.024 0.000 1.125 36 I CA 1.436 62.718 61.300 -0.032 0.000 1.392 36 I CB -0.479 37.502 38.000 -0.033 0.000 1.065 36 I HN 0.292 nan 8.210 nan 0.000 0.424 37 N N 1.061 119.747 118.700 -0.023 0.000 2.094 37 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 37 N C 1.557 177.058 175.510 -0.014 0.000 1.023 37 N CA 1.152 54.192 53.050 -0.018 0.000 0.857 37 N CB -0.094 38.383 38.487 -0.017 0.000 1.013 37 N HN 0.451 nan 8.380 nan 0.000 0.426 38 R N 0.893 121.384 120.500 -0.015 0.000 2.397 38 R HA 0.168 4.508 4.340 -0.000 0.000 0.241 38 R C 1.670 177.965 176.300 -0.009 0.000 0.914 38 R CA 0.026 56.120 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 0.287 nan 8.270 nan 0.000 0.524 39 L N 0.784 121.998 121.223 -0.016 0.000 2.102 39 L HA 0.109 4.449 4.340 -0.000 0.000 0.202 39 L C 1.603 178.477 176.870 0.007 0.000 1.076 39 L CA 1.225 56.053 54.840 -0.020 0.000 0.761 39 L CB -0.104 41.931 42.059 -0.041 0.000 0.921 39 L HN -0.023 nan 8.230 nan 0.000 0.444 40 S N -0.206 115.494 115.700 -0.001 0.000 2.547 40 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 40 S C 1.647 176.257 174.600 0.017 0.000 0.980 40 S CA 1.019 59.225 58.200 0.010 0.000 0.941 40 S CB -0.363 62.837 63.200 -0.001 0.000 0.763 40 S HN 0.528 nan 8.310 nan 0.000 0.532 41 E N 0.749 120.955 120.200 0.010 0.000 2.338 41 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 41 E C 1.224 177.805 176.600 -0.032 0.000 1.007 41 E CA 0.608 57.000 56.400 -0.013 0.000 0.849 41 E CB -0.043 29.646 29.700 -0.017 0.000 0.774 41 E HN 0.577 nan 8.360 nan 0.000 0.506 42 H N -0.389 118.624 119.070 -0.095 0.000 2.553 42 H HA 0.128 4.684 4.556 -0.000 0.000 0.269 42 H C 1.171 176.473 175.328 -0.043 0.000 1.011 42 H CA 0.430 56.405 56.048 -0.122 0.000 1.150 42 H CB 0.105 29.832 29.762 -0.059 0.000 1.339 42 H HN 0.156 nan 8.280 nan 0.000 0.604 43 L N -0.805 120.411 121.223 -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 0.080 54.926 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 0.138 nan 8.230 nan 0.000 0.484 44 K N 0.170 120.541 120.400 -0.049 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 1.292 57.564 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 -2.415 117.519 119.914 0.034 0.000 3.554 45 V HA 0.143 4.263 4.120 -0.000 0.000 0.309 45 V C -0.358 175.824 176.094 0.147 0.000 1.435 45 V CA -0.486 61.878 62.300 0.108 0.000 0.978 45 V CB 0.995 32.923 31.823 0.175 0.000 1.144 45 V HN 0.405 nan 8.190 nan 0.000 0.479 46 H N -1.142 117.810 119.070 -0.197 0.000 3.329 46 H HA -0.206 4.350 4.556 -0.000 0.000 0.245 46 H C 1.404 176.633 175.328 -0.166 0.000 1.099 46 H CA 1.222 57.100 56.048 -0.284 0.000 1.186 46 H CB -1.349 27.928 29.762 -0.808 0.000 1.243 46 H HN 0.621 nan 8.280 nan 0.000 0.319 47 K N 1.306 121.715 120.400 0.014 0.000 2.442 47 K HA -0.096 4.224 4.320 -0.000 0.000 0.198 47 K C 1.008 177.599 176.600 -0.014 0.000 1.044 47 K CA 1.406 57.719 56.287 0.043 0.000 0.948 47 K CB 0.085 32.607 32.500 0.037 0.000 0.762 47 K HN 0.444 nan 8.250 nan 0.000 0.472 48 K N -0.013 120.317 120.400 -0.116 0.000 2.358 48 K HA 0.002 4.322 4.320 -0.000 0.000 0.197 48 K C 0.067 176.330 176.600 -0.562 0.000 1.025 48 K CA -0.037 56.030 56.287 -0.367 0.000 1.104 48 K CB 0.444 32.805 32.500 -0.231 0.000 0.855 48 K HN -0.013 nan 8.250 nan 0.000 0.531 49 D N 1.721 122.031 120.400 -0.150 0.000 2.662 49 D HA -0.058 4.582 4.640 -0.000 0.000 0.228 49 D C 0.721 177.066 176.300 0.075 0.000 1.093 49 D CA 0.237 54.274 54.000 0.062 0.000 1.075 49 D CB -0.061 40.975 40.800 0.393 0.000 1.122 49 D HN 0.194 nan 8.370 nan 0.000 0.475 50 H N 0.696 119.802 119.070 0.060 0.000 2.489 50 H HA -0.122 4.434 4.556 -0.000 0.000 0.295 50 H C 0.717 175.981 175.328 -0.106 0.000 1.082 50 H CA 0.946 56.949 56.048 -0.075 0.000 1.295 50 H CB -0.277 29.345 29.762 -0.234 0.000 1.380 50 H HN 0.588 nan 8.280 nan 0.000 0.548 51 H N -0.384 118.783 119.070 0.161 0.000 2.611 51 H HA 0.120 4.676 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 0.445 56.556 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 -2.336 113.453 115.700 0.149 0.000 2.364 52 S HA -0.088 4.382 4.470 -0.000 0.000 0.274 52 S C 1.453 176.080 174.600 0.045 0.000 1.016 52 S CA -0.379 57.845 58.200 0.040 0.000 1.332 52 S CB 0.045 63.184 63.200 -0.102 0.000 1.056 52 S HN 0.570 nan 8.310 nan 0.000 0.525 53 H N 2.640 121.738 119.070 0.045 0.000 2.389 53 H HA 0.173 4.729 4.556 -0.000 0.000 0.299 53 H C 1.948 177.297 175.328 0.034 0.000 1.081 53 H CA 1.553 57.636 56.048 0.059 0.000 1.345 53 H CB 0.011 29.843 29.762 0.117 0.000 1.393 53 H HN 0.263 nan 8.280 nan 0.000 0.520 54 R N 0.184 120.828 120.500 0.240 0.000 2.299 54 R HA 0.001 4.341 4.340 -0.000 0.000 0.197 54 R C 2.093 178.427 176.300 0.058 0.000 0.971 54 R CA 0.614 56.804 56.100 0.150 0.000 1.030 54 R CB -0.158 30.201 30.300 0.098 0.000 0.932 54 R HN 0.312 nan 8.270 nan 0.000 0.477 55 G N 0.565 109.387 108.800 0.036 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 1.006 175.893 174.900 -0.021 0.000 1.132 55 G CA 0.207 45.310 45.100 0.005 0.000 0.782 55 G HN 0.317 nan 8.290 nan 0.000 0.538 56 L N -0.480 120.720 121.223 -0.038 0.000 2.609 56 L HA 0.452 4.792 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 0.276 55.082 54.840 -0.056 0.000 0.874 56 L CB 0.044 42.035 42.059 -0.114 0.000 1.114 56 L HN 0.070 nan 8.230 nan 0.000 0.488 57 L N -0.054 121.167 121.223 -0.003 0.000 2.353 57 L HA -0.055 4.285 4.340 -0.000 0.000 0.220 57 L C 1.726 178.600 176.870 0.007 0.000 1.133 57 L CA 1.694 56.542 54.840 0.014 0.000 0.798 57 L CB -0.468 41.614 42.059 0.039 0.000 0.922 57 L HN 0.344 nan 8.230 nan 0.000 0.445 58 M N -1.787 117.814 119.600 0.001 0.000 2.494 58 M HA 0.104 4.584 4.480 -0.000 0.000 0.232 58 M C 1.003 177.301 176.300 -0.004 0.000 1.137 58 M CA 0.609 55.909 55.300 0.000 0.000 1.012 58 M CB 0.123 32.723 32.600 0.001 0.000 1.567 58 M HN 0.208 nan 8.290 nan 0.000 0.486 59 M N -1.856 117.740 119.600 -0.008 0.000 2.289 59 M HA 0.121 4.601 4.480 -0.000 0.000 0.335 59 M C 1.238 177.534 176.300 -0.008 0.000 0.961 59 M CA -0.061 55.233 55.300 -0.009 0.000 1.018 59 M CB 0.834 33.423 32.600 -0.017 0.000 1.678 59 M HN -0.039 nan 8.290 nan 0.000 0.589 60 V N 0.425 120.336 119.914 -0.005 0.000 2.594 60 V HA -0.147 3.973 4.120 -0.000 0.000 0.253 60 V C 2.248 178.344 176.094 0.003 0.000 1.069 60 V CA 2.331 64.630 62.300 -0.001 0.000 1.082 60 V CB -1.168 30.658 31.823 0.005 0.000 0.680 60 V HN 0.650 nan 8.190 nan 0.000 0.469 61 G N -0.984 107.819 108.800 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 1.455 176.359 174.900 0.008 0.000 1.199 61 G CA 0.734 45.837 45.100 0.006 0.000 0.807 61 G HN 0.437 nan 8.290 nan 0.000 0.537 62 Q N 0.563 120.367 119.800 0.005 0.000 2.152 62 Q HA -0.130 4.210 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 -0.386 28.354 28.738 0.004 0.000 0.904 62 Q HN 0.418 nan 8.270 nan 0.000 0.422 63 R N 0.182 120.685 120.500 0.005 0.000 2.117 63 R HA -0.151 4.189 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 2.034 58.135 56.100 0.002 0.000 0.968 63 R CB -0.045 30.252 30.300 -0.005 0.000 0.863 63 R HN 0.431 nan 8.270 nan 0.000 0.444 64 R N -2.214 118.296 120.500 0.018 0.000 2.668 64 R HA 0.308 4.648 4.340 -0.000 0.000 0.435 64 R C 1.010 177.331 176.300 0.035 0.000 1.059 64 R CA -0.401 55.716 56.100 0.029 0.000 1.073 64 R CB 0.220 30.535 30.300 0.025 0.000 1.401 64 R HN -0.085 nan 8.270 nan 0.000 0.590 65 R N 0.576 121.096 120.500 0.034 0.000 2.075 65 R HA 0.299 4.638 4.340 -0.000 0.000 0.220 65 R C 0.387 176.719 176.300 0.053 0.000 1.118 65 R CA 0.580 56.699 56.100 0.032 0.000 0.986 65 R CB 0.197 30.508 30.300 0.018 0.000 0.884 65 R HN 0.227 nan 8.270 nan 0.000 0.439 66 L N 2.455 123.720 121.223 0.071 0.000 2.451 66 L HA 0.082 4.422 4.340 -0.000 0.000 0.272 66 L C 0.369 177.324 176.870 0.142 0.000 1.258 66 L CA 0.071 54.985 54.840 0.123 0.000 1.132 66 L CB 0.035 42.176 42.059 0.138 0.000 1.361 66 L HN 0.334 nan 8.230 nan 0.000 0.438 67 L N 0.713 122.013 121.223 0.129 0.000 2.775 67 L HA 0.227 4.567 4.340 -0.000 0.000 0.175 67 L C 1.125 178.048 176.870 0.089 0.000 1.110 67 L CA -0.373 54.538 54.840 0.118 0.000 0.862 67 L CB 0.105 42.216 42.059 0.086 0.000 1.381 67 L HN 0.348 nan 8.230 nan 0.000 0.499 68 R N 0.390 120.938 120.500 0.081 0.000 4.154 68 R HA 0.011 4.351 4.340 -0.000 0.000 0.186 68 R C -0.322 176.079 176.300 0.168 0.000 1.750 68 R CA 0.234 56.375 56.100 0.068 0.000 1.431 68 R CB -0.152 30.176 30.300 0.046 0.000 1.383 68 R HN 0.330 nan 8.270 nan 0.000 0.788 69 Y N -0.767 119.521 120.300 -0.021 0.000 2.728 69 Y HA 0.016 4.566 4.550 -0.000 0.000 0.320 69 Y C 0.045 175.945 175.900 -0.001 0.000 0.900 69 Y CA 0.071 58.167 58.100 -0.007 0.000 0.942 69 Y CB 0.423 38.890 38.460 0.011 0.000 1.426 69 Y HN 0.085 nan 8.280 nan 0.000 0.566 70 L N 1.190 122.359 121.223 -0.091 0.000 2.577 70 L HA 0.189 4.529 4.340 -0.000 0.000 0.225 70 L C 2.119 178.875 176.870 -0.191 0.000 1.053 70 L CA 1.440 56.208 54.840 -0.120 0.000 0.866 70 L CB -1.041 41.072 42.059 0.091 0.000 1.132 70 L HN 0.456 nan 8.230 nan 0.000 0.486 71 Q N 0.071 119.626 119.800 -0.408 0.000 2.302 71 Q HA -0.013 4.327 4.340 -0.000 0.000 0.202 71 Q C 1.243 176.988 176.000 -0.425 0.000 0.936 71 Q CA 0.503 55.758 55.803 -0.912 0.000 0.886 71 Q CB -0.100 27.992 28.738 -1.076 0.000 0.986 71 Q HN 0.330 nan 8.270 nan 0.000 0.487 72 R N 0.070 120.427 120.500 -0.239 0.000 2.423 72 R HA 0.173 4.513 4.340 -0.000 0.000 0.248 72 R C 0.336 176.572 176.300 -0.106 0.000 1.019 72 R CA 0.101 56.120 56.100 -0.134 0.000 1.119 72 R CB 0.385 30.646 30.300 -0.065 0.000 1.176 72 R HN 0.294 nan 8.270 nan 0.000 0.526 73 E N -0.522 119.594 120.200 -0.141 0.000 3.458 73 E HA 0.011 4.361 4.350 -0.000 0.000 0.234 73 E C -1.071 175.463 176.600 -0.110 0.000 1.185 73 E CA -0.211 56.120 56.400 -0.116 0.000 1.483 73 E CB 0.195 29.811 29.700 -0.140 0.000 2.700 73 E HN -0.035 nan 8.360 nan 0.000 0.945 74 D N 3.438 123.758 120.400 -0.134 0.000 2.380 74 D HA 0.187 4.827 4.640 -0.000 0.000 0.230 74 D C -1.683 174.600 176.300 -0.027 0.000 1.154 74 D CA -1.577 52.375 54.000 -0.079 0.000 0.859 74 D CB 1.583 42.328 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 0.998 178.395 177.300 0.162 0.000 1.151 75 P CA 0.611 63.809 63.100 0.163 0.000 0.770 75 P CB 0.752 32.535 31.700 0.140 0.000 0.786 76 E N 1.705 121.948 120.200 0.071 0.000 2.007 76 E HA -0.165 4.185 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 1.472 57.899 56.400 0.046 0.000 0.811 76 E CB -0.700 29.014 29.700 0.024 0.000 0.762 76 E HN 0.080 nan 8.360 nan 0.000 0.450 77 R N -0.869 119.655 120.500 0.041 0.000 2.339 77 R HA -0.075 4.265 4.340 -0.000 0.000 0.199 77 R C 1.472 177.827 176.300 0.092 0.000 1.018 77 R CA 0.628 56.754 56.100 0.044 0.000 1.036 77 R CB -0.198 30.106 30.300 0.008 0.000 0.899 77 R HN 0.323 nan 8.270 nan 0.000 0.473 78 Y N 0.780 121.060 120.300 -0.034 0.000 2.226 78 Y HA 0.087 4.637 4.550 -0.000 0.000 0.281 78 Y C 1.218 177.111 175.900 -0.012 0.000 1.107 78 Y CA 0.842 58.928 58.100 -0.024 0.000 1.109 78 Y CB 0.067 38.508 38.460 -0.032 0.000 1.047 78 Y HN -0.299 nan 8.280 nan 0.000 0.494 79 R N 0.947 121.223 120.500 -0.374 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 0.366 56.211 56.100 -0.426 0.000 1.213 79 R CB -0.231 29.879 30.300 -0.316 0.000 1.256 79 R HN 0.489 nan 8.270 nan 0.000 0.556 80 A N 0.546 123.306 122.820 -0.099 0.000 1.917 80 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 80 A C 1.472 179.034 177.584 -0.036 0.000 1.182 80 A CA 1.314 53.332 52.037 -0.031 0.000 0.633 80 A CB 0.106 19.105 19.000 -0.000 0.000 0.819 80 A HN 0.408 nan 8.150 nan 0.000 0.448 81 L N -1.732 119.439 121.223 -0.086 0.000 3.631 81 L HA 0.283 4.623 4.340 -0.000 0.000 0.346 81 L C 0.901 177.698 176.870 -0.122 0.000 1.329 81 L CA -0.274 54.508 54.840 -0.096 0.000 1.018 81 L CB 0.238 42.209 42.059 -0.146 0.000 1.412 81 L HN 0.257 nan 8.230 nan 0.000 0.618 82 I N 0.212 120.690 120.570 -0.154 0.000 2.226 82 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 82 I C 1.693 177.739 176.117 -0.118 0.000 1.100 82 I CA 1.510 62.712 61.300 -0.164 0.000 1.374 82 I CB 0.058 37.898 38.000 -0.267 0.000 1.057 82 I HN 0.358 nan 8.210 nan 0.000 0.413 83 E N 0.696 120.834 120.200 -0.103 0.000 2.520 83 E HA -0.163 4.187 4.350 -0.000 0.000 0.201 83 E C 1.363 177.930 176.600 -0.055 0.000 1.122 83 E CA 0.316 56.675 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 0.353 nan 8.360 nan 0.000 0.533 84 K N 0.186 120.544 120.400 -0.070 0.000 2.483 84 K HA 0.188 4.508 4.320 -0.000 0.000 0.206 84 K C 0.800 177.355 176.600 -0.074 0.000 1.086 84 K CA 0.055 56.302 56.287 -0.067 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 -1.305 119.875 121.223 -0.071 0.000 3.857 85 L HA 0.267 4.607 4.340 -0.000 0.000 0.369 85 L C 0.566 177.406 176.870 -0.050 0.000 1.105 85 L CA 0.012 54.815 54.840 -0.063 0.000 1.360 85 L CB 1.109 43.124 42.059 -0.074 0.000 1.813 85 L HN 0.272 nan 8.230 nan 0.000 0.630 86 G N 1.772 110.541 108.800 -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 -0.774 174.105 174.900 -0.036 0.000 1.431 86 G CA -0.323 44.752 45.100 -0.041 0.000 0.883 86 G HN 0.085 nan 8.290 nan 0.000 0.547 87 I N 0.635 121.191 120.570 -0.023 0.000 2.582 87 I HA 0.577 4.747 4.170 -0.000 0.000 0.292 87 I C -0.114 176.002 176.117 -0.001 0.000 1.066 87 I CA -1.017 60.277 61.300 -0.010 0.000 1.053 87 I CB 2.114 40.114 38.000 -0.000 0.000 1.241 87 I HN 0.779 nan 8.210 nan 0.000 0.421 88 R N 2.867 123.368 120.500 0.002 0.000 1.884 88 R HA -0.112 4.228 4.340 -0.000 0.000 0.377 88 R C -0.399 175.902 176.300 0.001 0.000 1.211 88 R CA 0.509 56.612 56.100 0.005 0.000 1.026 88 R CB -1.828 28.477 30.300 0.009 0.000 3.052 88 R HN 0.989 nan 8.270 nan 0.000 0.489 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