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 3jw3_1_B DATA FIRST_RESID -2 DATA SEQUENCE HHHMRVSFMV AMDENRVIGK DNNLPWRLPS ELQYVKKTTM GHPLIMGRKN DATA SEQUENCE YEAIGRPLPG RRNIIVTRNE GYHVEGCEVA HSVEEVFELC KNEEEIFIIG DATA SEQUENCE GAQIYDLFLP YVDKLYITKI HHAFEGDTFF PEMDMTNWKE VFVEKGLTDE DATA SEQUENCE KNPYTYYYHV YEKQQ 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.082 175.328 -0.410 0.000 0.993 -2 H CA 0.000 55.917 56.048 -0.218 0.000 1.023 -2 H CB 0.000 29.711 29.762 -0.085 0.000 1.292 -1 H N 0.989 119.843 119.070 -0.360 0.000 2.548 -1 H HA 0.246 4.784 4.556 -0.030 0.000 0.331 -1 H C 0.206 175.257 175.328 -0.462 0.000 1.093 -1 H CA 0.043 55.672 56.048 -0.699 0.000 1.367 -1 H CB 1.100 30.156 29.762 -1.177 0.000 1.455 -1 H HN 0.306 nan 8.280 nan 0.000 0.519 0 H N 2.148 121.167 119.070 -0.084 0.000 2.482 0 H HA -0.009 4.528 4.556 -0.031 0.000 0.286 0 H C 1.131 176.455 175.328 -0.008 0.000 1.017 0 H CA 0.530 56.549 56.048 -0.049 0.000 1.322 0 H CB 0.176 29.924 29.762 -0.023 0.000 1.426 0 H HN 0.504 nan 8.280 nan 0.000 0.546 1 M N 0.788 120.456 119.600 0.113 0.000 2.409 1 M HA 0.301 4.763 4.480 -0.031 0.000 0.329 1 M C -0.029 176.328 176.300 0.095 0.000 1.180 1 M CA -0.782 54.569 55.300 0.086 0.000 1.053 1 M CB 1.242 33.883 32.600 0.068 0.000 1.586 1 M HN 0.009 nan 8.290 nan 0.000 0.461 2 R N 1.850 122.368 120.500 0.030 0.000 2.370 2 R HA 0.440 4.762 4.340 -0.031 0.000 0.309 2 R C -1.472 174.811 176.300 -0.028 0.000 1.059 2 R CA -0.243 55.868 56.100 0.018 0.000 0.981 2 R CB 0.344 30.625 30.300 -0.030 0.000 0.972 2 R HN 0.693 nan 8.270 nan 0.000 0.437 3 V N 4.269 124.202 119.914 0.032 0.000 2.364 3 V HA 0.203 4.304 4.120 -0.031 0.000 0.272 3 V C -0.237 175.911 176.094 0.091 0.000 1.036 3 V CA -0.247 62.080 62.300 0.044 0.000 0.880 3 V CB 1.475 33.361 31.823 0.106 0.000 0.991 3 V HN 0.767 nan 8.190 nan 0.000 0.460 4 S N 5.184 120.905 115.700 0.034 0.000 2.502 4 S HA 0.677 5.128 4.470 -0.031 0.000 0.304 4 S C -0.717 174.182 174.600 0.498 0.000 1.097 4 S CA -0.439 57.872 58.200 0.185 0.000 1.045 4 S CB 1.093 64.246 63.200 -0.077 0.000 1.019 4 S HN 0.422 nan 8.310 nan 0.000 0.481 5 F N 2.629 122.790 119.950 0.350 0.000 2.410 5 F HA 0.532 5.044 4.527 -0.026 0.000 0.348 5 F C 0.218 176.302 175.800 0.473 0.000 1.106 5 F CA -1.377 56.866 58.000 0.406 0.000 1.163 5 F CB 1.213 40.421 39.000 0.347 0.000 1.129 5 F HN 0.408 nan 8.300 nan 0.000 0.516 6 M N 5.750 125.688 119.600 0.564 0.000 2.078 6 M HA 0.602 5.064 4.480 -0.031 0.000 0.320 6 M C -1.909 174.583 176.300 0.319 0.000 0.969 6 M CA -0.377 55.181 55.300 0.430 0.000 0.929 6 M CB 1.147 33.932 32.600 0.309 0.000 1.504 6 M HN 0.300 nan 8.290 nan 0.000 0.419 7 V N 4.047 124.088 119.914 0.212 0.000 2.971 7 V HA 0.994 5.095 4.120 -0.031 0.000 0.309 7 V C -1.660 174.493 176.094 0.098 0.000 1.130 7 V CA -0.304 62.034 62.300 0.063 0.000 0.964 7 V CB 2.217 33.773 31.823 -0.445 0.000 1.029 7 V HN 0.982 nan 8.190 nan 0.000 0.427 8 A N 7.801 130.717 122.820 0.160 0.000 2.319 8 A HA 0.947 5.248 4.320 -0.031 0.000 0.310 8 A C -0.597 177.102 177.584 0.190 0.000 1.152 8 A CA -0.484 51.658 52.037 0.176 0.000 0.783 8 A CB 1.245 20.447 19.000 0.337 0.000 1.184 8 A HN 1.490 nan 8.150 nan 0.000 0.474 9 M N 1.646 121.238 119.600 -0.014 0.000 2.618 9 M HA 0.709 5.170 4.480 -0.031 0.000 0.281 9 M C -1.331 174.904 176.300 -0.109 0.000 1.267 9 M CA -0.796 54.522 55.300 0.030 0.000 0.845 9 M CB 1.992 34.609 32.600 0.029 0.000 1.732 9 M HN 0.615 nan 8.290 nan 0.000 0.461 10 D N 0.746 121.148 120.400 0.004 0.000 2.539 10 D HA 0.240 4.861 4.640 -0.031 0.000 0.280 10 D C 0.326 176.676 176.300 0.083 0.000 1.208 10 D CA -0.116 53.919 54.000 0.058 0.000 1.088 10 D CB 0.351 41.336 40.800 0.308 0.000 1.149 10 D HN 0.825 nan 8.370 nan 0.000 0.596 11 E N -1.165 119.084 120.200 0.082 0.000 2.333 11 E HA -0.111 4.220 4.350 -0.031 0.000 0.198 11 E C 0.442 177.073 176.600 0.051 0.000 1.007 11 E CA 0.899 57.312 56.400 0.021 0.000 0.845 11 E CB -0.362 29.323 29.700 -0.025 0.000 0.766 11 E HN 0.439 nan 8.360 nan 0.000 0.507 12 N N -0.066 118.704 118.700 0.117 0.000 2.234 12 N HA 0.212 4.934 4.740 -0.031 0.000 0.227 12 N C -0.631 175.045 175.510 0.278 0.000 1.151 12 N CA -0.188 52.967 53.050 0.176 0.000 0.865 12 N CB 0.633 39.251 38.487 0.217 0.000 1.066 12 N HN -0.033 nan 8.380 nan 0.000 0.515 13 R N -1.222 119.408 120.500 0.218 0.000 3.963 13 R HA -0.128 4.194 4.340 -0.031 0.000 0.394 13 R C -0.613 175.840 176.300 0.256 0.000 1.131 13 R CA 0.186 56.447 56.100 0.270 0.000 1.059 13 R CB -2.388 28.115 30.300 0.338 0.000 1.614 13 R HN 0.021 nan 8.270 nan 0.000 0.546 14 V N 2.535 122.516 119.914 0.111 0.000 2.673 14 V HA -0.003 4.098 4.120 -0.031 0.000 0.303 14 V C 1.900 178.032 176.094 0.064 0.000 1.046 14 V CA 1.304 63.509 62.300 -0.159 0.000 1.126 14 V CB 0.818 32.565 31.823 -0.127 0.000 0.934 14 V HN 0.388 nan 8.190 nan 0.000 0.487 15 I N 1.307 121.864 120.570 -0.022 0.000 4.456 15 I HA 0.652 4.803 4.170 -0.031 0.000 0.329 15 I C 0.704 176.714 176.117 -0.178 0.000 1.313 15 I CA 0.226 61.567 61.300 0.068 0.000 1.205 15 I CB 0.915 39.027 38.000 0.186 0.000 1.179 15 I HN 0.624 nan 8.210 nan 0.000 0.419 16 G N 1.875 110.541 108.800 -0.223 0.000 2.742 16 G HA2 0.524 4.465 3.960 -0.031 0.000 0.296 16 G HA3 0.524 4.465 3.960 -0.031 0.000 0.296 16 G C -1.951 172.816 174.900 -0.221 0.000 1.436 16 G CA -0.695 44.248 45.100 -0.262 0.000 0.928 16 G HN 0.210 nan 8.290 nan 0.000 0.520 17 K N 1.214 121.492 120.400 -0.204 0.000 2.426 17 K HA 0.493 4.795 4.320 -0.031 0.000 0.254 17 K C -0.678 175.860 176.600 -0.103 0.000 0.936 17 K CA -0.539 55.675 56.287 -0.122 0.000 0.801 17 K CB 1.220 33.672 32.500 -0.080 0.000 1.139 17 K HN 0.358 nan 8.250 nan 0.000 0.424 18 D N 4.221 124.581 120.400 -0.066 0.000 2.802 18 D HA -0.217 4.404 4.640 -0.031 0.000 0.229 18 D C -0.706 175.550 176.300 -0.074 0.000 1.203 18 D CA 1.061 55.029 54.000 -0.053 0.000 0.712 18 D CB -0.896 39.881 40.800 -0.039 0.000 0.973 18 D HN 0.920 nan 8.370 nan 0.000 0.407 19 N N -0.165 118.486 118.700 -0.082 0.000 2.710 19 N HA -0.241 4.481 4.740 -0.031 0.000 0.249 19 N C -0.424 175.008 175.510 -0.130 0.000 1.059 19 N CA 1.039 54.031 53.050 -0.096 0.000 0.720 19 N CB -0.654 37.789 38.487 -0.074 0.000 0.983 19 N HN 0.565 nan 8.380 nan 0.000 0.544 20 N N 0.017 118.616 118.700 -0.168 0.000 2.329 20 N HA 0.295 5.017 4.740 -0.031 0.000 0.282 20 N C -0.814 174.484 175.510 -0.352 0.000 1.198 20 N CA -0.590 52.327 53.050 -0.221 0.000 0.790 20 N CB 1.247 39.626 38.487 -0.180 0.000 1.579 20 N HN -0.092 nan 8.380 nan 0.000 0.475 21 L N 3.412 124.353 121.223 -0.471 0.000 2.534 21 L HA 0.213 4.534 4.340 -0.031 0.000 0.271 21 L C -1.265 175.114 176.870 -0.819 0.000 1.178 21 L CA -0.887 53.433 54.840 -0.867 0.000 0.907 21 L CB 0.135 41.635 42.059 -0.931 0.000 1.164 21 L HN 0.475 nan 8.230 nan 0.000 0.482 22 P HA -0.056 nan 4.420 nan 0.000 0.239 22 P C -1.211 175.874 177.300 -0.358 0.000 1.184 22 P CA 0.529 63.333 63.100 -0.494 0.000 0.760 22 P CB -0.059 31.399 31.700 -0.402 0.000 0.884 23 W N -1.802 119.253 121.300 -0.409 0.000 3.107 23 W HA 0.578 5.236 4.660 -0.004 0.000 0.331 23 W C -0.985 175.469 176.519 -0.108 0.000 1.204 23 W CA -1.454 55.722 57.345 -0.281 0.000 1.184 23 W CB 0.951 30.009 29.460 -0.670 0.000 1.421 23 W HN -0.470 nan 8.180 nan 0.000 0.544 24 R N 2.819 123.488 120.500 0.281 0.000 2.288 24 R HA 0.556 4.878 4.340 -0.031 0.000 0.326 24 R C -1.660 174.772 176.300 0.221 0.000 0.959 24 R CA -0.792 55.410 56.100 0.171 0.000 0.834 24 R CB 0.780 31.137 30.300 0.095 0.000 1.157 24 R HN 0.658 nan 8.270 nan 0.000 0.470 25 L N 8.139 129.478 121.223 0.193 0.000 2.480 25 L HA 0.335 4.656 4.340 -0.031 0.000 0.253 25 L C -1.784 175.134 176.870 0.080 0.000 1.324 25 L CA -2.007 52.892 54.840 0.098 0.000 0.916 25 L CB 1.758 43.788 42.059 -0.048 0.000 1.160 25 L HN 0.507 nan 8.230 nan 0.000 0.503 26 P HA -0.168 nan 4.420 nan 0.000 0.217 26 P C 1.608 178.968 177.300 0.100 0.000 1.148 26 P CA 1.066 64.211 63.100 0.074 0.000 0.828 26 P CB 0.505 32.240 31.700 0.058 0.000 0.783 27 S N -0.920 114.856 115.700 0.127 0.000 2.402 27 S HA -0.133 4.319 4.470 -0.031 0.000 0.229 27 S C 2.034 176.797 174.600 0.271 0.000 1.021 27 S CA 0.824 59.137 58.200 0.189 0.000 0.974 27 S CB -0.641 62.698 63.200 0.232 0.000 0.800 27 S HN 0.046 nan 8.310 nan 0.000 0.484 28 E N 0.599 120.932 120.200 0.223 0.000 2.076 28 E HA -0.046 4.286 4.350 -0.031 0.000 0.190 28 E C 1.940 178.710 176.600 0.282 0.000 0.979 28 E CA 0.706 57.283 56.400 0.296 0.000 0.807 28 E CB -0.217 29.509 29.700 0.042 0.000 0.761 28 E HN 0.393 nan 8.360 nan 0.000 0.454 29 L N 1.463 122.791 121.223 0.175 0.000 2.127 29 L HA -0.200 4.121 4.340 -0.031 0.000 0.211 29 L C 2.643 179.572 176.870 0.098 0.000 1.089 29 L CA 1.626 56.538 54.840 0.121 0.000 0.757 29 L CB -0.781 41.321 42.059 0.072 0.000 0.899 29 L HN 0.227 nan 8.230 nan 0.000 0.434 30 Q N -1.396 118.475 119.800 0.119 0.000 2.119 30 Q HA -0.262 4.059 4.340 -0.031 0.000 0.201 30 Q C 2.367 178.416 176.000 0.083 0.000 0.972 30 Q CA 1.535 57.388 55.803 0.084 0.000 0.847 30 Q CB -0.297 28.497 28.738 0.095 0.000 0.903 30 Q HN 0.594 nan 8.270 nan 0.000 0.433 31 Y N 0.358 120.661 120.300 0.004 0.000 2.242 31 Y HA -0.165 4.365 4.550 -0.033 0.000 0.291 31 Y C 1.831 177.664 175.900 -0.112 0.000 1.137 31 Y CA 1.377 59.423 58.100 -0.090 0.000 1.181 31 Y CB -0.107 38.230 38.460 -0.205 0.000 0.989 31 Y HN -0.044 nan 8.280 nan 0.000 0.527 32 V N 1.153 121.040 119.914 -0.046 0.000 2.295 32 V HA -0.305 3.796 4.120 -0.031 0.000 0.246 32 V C 2.477 178.406 176.094 -0.275 0.000 1.049 32 V CA 2.321 64.508 62.300 -0.188 0.000 1.024 32 V CB -0.720 31.095 31.823 -0.012 0.000 0.648 32 V HN 0.345 nan 8.190 nan 0.000 0.447 33 K N 0.155 120.459 120.400 -0.159 0.000 2.009 33 K HA -0.248 4.053 4.320 -0.031 0.000 0.210 33 K C 2.435 178.912 176.600 -0.205 0.000 1.049 33 K CA 1.690 57.885 56.287 -0.152 0.000 0.929 33 K CB -0.225 32.228 32.500 -0.078 0.000 0.714 33 K HN 0.228 nan 8.250 nan 0.000 0.440 34 K N 0.293 120.572 120.400 -0.201 0.000 2.057 34 K HA -0.117 4.184 4.320 -0.031 0.000 0.207 34 K C 1.803 178.226 176.600 -0.294 0.000 1.049 34 K CA 1.951 58.117 56.287 -0.202 0.000 0.931 34 K CB -0.256 32.153 32.500 -0.152 0.000 0.714 34 K HN 0.181 nan 8.250 nan 0.000 0.440 35 T N 0.264 114.526 114.554 -0.487 0.000 2.821 35 T HA -0.086 4.245 4.350 -0.031 0.000 0.267 35 T C 1.681 175.996 174.700 -0.643 0.000 1.046 35 T CA 1.937 63.683 62.100 -0.590 0.000 1.139 35 T CB -0.234 68.078 68.868 -0.927 0.000 0.871 35 T HN 0.533 nan 8.240 nan 0.000 0.454 36 T N -1.020 113.097 114.554 -0.729 0.000 3.081 36 T HA 0.318 4.650 4.350 -0.031 0.000 0.250 36 T C 0.700 175.222 174.700 -0.297 0.000 1.100 36 T CA -0.317 61.264 62.100 -0.866 0.000 1.038 36 T CB -0.330 68.075 68.868 -0.773 0.000 0.962 36 T HN 0.038 nan 8.240 nan 0.000 0.516 37 M N 2.574 122.048 119.600 -0.210 0.000 2.260 37 M HA 0.416 4.878 4.480 -0.031 0.000 0.348 37 M C 1.496 177.705 176.300 -0.152 0.000 1.342 37 M CA 0.534 55.751 55.300 -0.138 0.000 1.040 37 M CB -0.697 31.833 32.600 -0.117 0.000 1.810 37 M HN 0.559 nan 8.290 nan 0.000 0.453 38 G N 3.001 111.703 108.800 -0.164 0.000 2.358 38 G HA2 -0.194 3.748 3.960 -0.031 0.000 0.224 38 G HA3 -0.194 3.748 3.960 -0.031 0.000 0.224 38 G C 0.146 174.883 174.900 -0.272 0.000 1.073 38 G CA 0.072 45.008 45.100 -0.273 0.000 0.635 38 G HN 0.828 nan 8.290 nan 0.000 0.509 39 H N 2.104 121.229 119.070 0.093 0.000 2.472 39 H HA 0.462 4.999 4.556 -0.032 0.000 0.335 39 H C -2.303 173.128 175.328 0.173 0.000 1.136 39 H CA -1.564 54.594 56.048 0.184 0.000 1.264 39 H CB 1.254 31.253 29.762 0.395 0.000 1.486 39 H HN 0.170 nan 8.280 nan 0.000 0.517 40 P HA -0.013 nan 4.420 nan 0.000 0.269 40 P C -0.512 176.905 177.300 0.195 0.000 1.215 40 P CA -0.303 62.899 63.100 0.169 0.000 0.780 40 P CB 0.608 32.382 31.700 0.124 0.000 0.898 41 L N 3.973 125.264 121.223 0.112 0.000 2.305 41 L HA 0.368 4.690 4.340 -0.031 0.000 0.284 41 L C -0.296 176.589 176.870 0.025 0.000 1.013 41 L CA -0.289 54.605 54.840 0.090 0.000 0.819 41 L CB 0.666 42.757 42.059 0.054 0.000 1.227 41 L HN 0.237 nan 8.230 nan 0.000 0.417 42 I N 5.437 125.995 120.570 -0.021 0.000 2.339 42 I HA 0.529 4.680 4.170 -0.031 0.000 0.290 42 I C 0.098 176.142 176.117 -0.122 0.000 0.994 42 I CA -0.420 60.816 61.300 -0.106 0.000 1.191 42 I CB 1.146 38.984 38.000 -0.270 0.000 1.343 42 I HN 0.628 nan 8.210 nan 0.000 0.458 43 M N 3.625 123.175 119.600 -0.084 0.000 2.531 43 M HA 0.773 5.235 4.480 -0.031 0.000 0.286 43 M C -0.113 176.148 176.300 -0.065 0.000 1.232 43 M CA -0.712 54.536 55.300 -0.086 0.000 0.877 43 M CB 2.157 34.742 32.600 -0.025 0.000 1.726 43 M HN 0.434 nan 8.290 nan 0.000 0.463 44 G N 0.991 109.739 108.800 -0.085 0.000 2.569 44 G HA2 0.205 4.146 3.960 -0.031 0.000 0.249 44 G HA3 0.205 4.146 3.960 -0.031 0.000 0.249 44 G C 0.512 175.386 174.900 -0.044 0.000 1.216 44 G CA -0.477 44.580 45.100 -0.071 0.000 0.845 44 G HN 0.923 nan 8.290 nan 0.000 0.568 45 R N 0.585 121.028 120.500 -0.096 0.000 2.091 45 R HA -0.092 4.230 4.340 -0.031 0.000 0.238 45 R C 2.243 178.545 176.300 0.003 0.000 1.136 45 R CA 1.688 57.720 56.100 -0.113 0.000 0.959 45 R CB -0.360 29.745 30.300 -0.326 0.000 0.856 45 R HN 0.640 nan 8.270 nan 0.000 0.437 46 K N 0.056 120.436 120.400 -0.033 0.000 2.057 46 K HA -0.137 4.164 4.320 -0.031 0.000 0.206 46 K C 1.946 178.526 176.600 -0.032 0.000 1.050 46 K CA 1.468 57.739 56.287 -0.027 0.000 0.935 46 K CB -0.277 32.200 32.500 -0.038 0.000 0.715 46 K HN 0.125 nan 8.250 nan 0.000 0.439 47 N N 0.824 119.503 118.700 -0.036 0.000 2.120 47 N HA -0.218 4.503 4.740 -0.031 0.000 0.188 47 N C 1.691 177.190 175.510 -0.018 0.000 1.024 47 N CA 1.278 54.299 53.050 -0.047 0.000 0.852 47 N CB -0.284 38.160 38.487 -0.072 0.000 1.003 47 N HN 0.222 nan 8.380 nan 0.000 0.424 48 Y N 1.172 121.442 120.300 -0.051 0.000 2.145 48 Y HA -0.062 4.474 4.550 -0.024 0.000 0.286 48 Y C 1.934 177.836 175.900 0.003 0.000 1.145 48 Y CA 1.870 59.961 58.100 -0.016 0.000 1.148 48 Y CB -0.384 38.085 38.460 0.015 0.000 0.981 48 Y HN 0.189 nan 8.280 nan 0.000 0.507 49 E N -0.064 119.991 120.200 -0.241 0.000 2.152 49 E HA -0.099 4.232 4.350 -0.031 0.000 0.192 49 E C 2.313 178.764 176.600 -0.247 0.000 0.983 49 E CA 0.699 56.923 56.400 -0.294 0.000 0.818 49 E CB -0.237 29.448 29.700 -0.024 0.000 0.758 49 E HN 0.582 nan 8.360 nan 0.000 0.467 50 A N 0.967 123.681 122.820 -0.177 0.000 1.933 50 A HA -0.154 4.148 4.320 -0.031 0.000 0.218 50 A C 2.104 179.580 177.584 -0.179 0.000 1.175 50 A CA 0.978 52.924 52.037 -0.152 0.000 0.628 50 A CB -0.390 18.536 19.000 -0.124 0.000 0.814 50 A HN 0.137 nan 8.150 nan 0.000 0.444 51 I N -1.773 118.665 120.570 -0.219 0.000 2.286 51 I HA 0.002 4.153 4.170 -0.031 0.000 0.245 51 I C 2.162 178.130 176.117 -0.250 0.000 1.104 51 I CA 1.270 62.450 61.300 -0.201 0.000 1.397 51 I CB -0.085 37.830 38.000 -0.143 0.000 1.072 51 I HN 0.518 nan 8.210 nan 0.000 0.417 52 G N 0.163 108.701 108.800 -0.435 0.000 2.420 52 G HA2 -0.194 3.747 3.960 -0.031 0.000 0.221 52 G HA3 -0.194 3.747 3.960 -0.031 0.000 0.221 52 G C 0.466 175.182 174.900 -0.307 0.000 1.117 52 G CA -0.292 44.593 45.100 -0.358 0.000 0.657 52 G HN 0.182 nan 8.290 nan 0.000 0.512 53 R N 0.670 121.065 120.500 -0.176 0.000 2.740 53 R HA 0.512 4.834 4.340 -0.031 0.000 0.273 53 R C -2.796 173.601 176.300 0.162 0.000 0.998 53 R CA -1.573 54.547 56.100 0.033 0.000 0.900 53 R CB 1.761 32.068 30.300 0.011 0.000 1.223 53 R HN 0.220 nan 8.270 nan 0.000 0.466 54 P HA 0.129 nan 4.420 nan 0.000 0.268 54 P C -0.566 176.783 177.300 0.081 0.000 1.208 54 P CA -0.077 63.121 63.100 0.165 0.000 0.777 54 P CB 0.649 32.409 31.700 0.100 0.000 0.875 55 L N 3.805 125.063 121.223 0.058 0.000 2.319 55 L HA 0.388 4.709 4.340 -0.031 0.000 0.281 55 L C -1.841 175.034 176.870 0.009 0.000 1.005 55 L CA -2.274 52.580 54.840 0.024 0.000 0.828 55 L CB 1.498 43.566 42.059 0.014 0.000 1.227 55 L HN 0.255 nan 8.230 nan 0.000 0.415 56 P HA 0.052 nan 4.420 nan 0.000 0.269 56 P C 0.821 178.112 177.300 -0.016 0.000 1.217 56 P CA 0.413 63.510 63.100 -0.005 0.000 0.783 56 P CB 0.822 32.518 31.700 -0.007 0.000 0.898 57 G N 0.453 109.242 108.800 -0.018 0.000 2.162 57 G HA2 -0.252 3.689 3.960 -0.031 0.000 0.260 57 G HA3 -0.252 3.689 3.960 -0.031 0.000 0.260 57 G C 0.179 175.060 174.900 -0.032 0.000 0.976 57 G CA 0.183 45.265 45.100 -0.029 0.000 0.655 57 G HN 0.702 nan 8.290 nan 0.000 0.533 58 R N -0.946 119.544 120.500 -0.017 0.000 2.740 58 R HA 0.554 4.876 4.340 -0.031 0.000 0.273 58 R C -0.017 176.289 176.300 0.010 0.000 0.998 58 R CA -1.065 55.032 56.100 -0.005 0.000 0.900 58 R CB 1.230 31.529 30.300 -0.001 0.000 1.223 58 R HN 0.181 nan 8.270 nan 0.000 0.466 59 R N 1.459 121.973 120.500 0.023 0.000 2.401 59 R HA 0.117 4.438 4.340 -0.031 0.000 0.299 59 R C -0.625 175.689 176.300 0.024 0.000 1.064 59 R CA -0.025 56.089 56.100 0.024 0.000 1.000 59 R CB 0.193 30.515 30.300 0.036 0.000 0.973 59 R HN 0.368 nan 8.270 nan 0.000 0.438 60 N N 3.193 121.897 118.700 0.007 0.000 2.457 60 N HA 0.281 5.002 4.740 -0.031 0.000 0.250 60 N C -0.900 174.589 175.510 -0.034 0.000 0.982 60 N CA -0.226 52.823 53.050 -0.002 0.000 0.941 60 N CB 1.104 39.591 38.487 -0.001 0.000 1.120 60 N HN 0.374 nan 8.380 nan 0.000 0.505 61 I N 3.308 123.860 120.570 -0.030 0.000 2.355 61 I HA 0.391 4.543 4.170 -0.031 0.000 0.288 61 I C -0.312 175.761 176.117 -0.074 0.000 0.999 61 I CA -0.647 60.623 61.300 -0.050 0.000 1.163 61 I CB 1.101 39.086 38.000 -0.025 0.000 1.316 61 I HN 0.270 nan 8.210 nan 0.000 0.454 62 I N 6.829 127.330 120.570 -0.114 0.000 2.331 62 I HA 0.325 4.477 4.170 -0.031 0.000 0.292 62 I C -0.321 175.709 176.117 -0.145 0.000 0.998 62 I CA -0.846 60.374 61.300 -0.133 0.000 1.267 62 I CB 1.535 39.422 38.000 -0.188 0.000 1.386 62 I HN 0.187 nan 8.210 nan 0.000 0.476 63 V N 4.900 124.741 119.914 -0.122 0.000 2.370 63 V HA 0.592 4.693 4.120 -0.031 0.000 0.283 63 V C 0.066 176.066 176.094 -0.158 0.000 1.023 63 V CA -0.237 61.993 62.300 -0.115 0.000 0.857 63 V CB 1.307 33.124 31.823 -0.010 0.000 0.985 63 V HN 0.864 nan 8.190 nan 0.000 0.443 64 T N 3.713 118.163 114.554 -0.173 0.000 2.821 64 T HA 0.435 4.766 4.350 -0.031 0.000 0.306 64 T C 0.381 175.086 174.700 0.009 0.000 1.313 64 T CA -0.598 61.407 62.100 -0.158 0.000 1.012 64 T CB 1.931 70.595 68.868 -0.340 0.000 1.298 64 T HN 0.619 nan 8.240 nan 0.000 0.502 65 R N 0.831 121.338 120.500 0.012 0.000 2.290 65 R HA 0.242 4.563 4.340 -0.031 0.000 0.197 65 R C 0.716 177.052 176.300 0.059 0.000 0.913 65 R CA -0.077 56.059 56.100 0.059 0.000 1.040 65 R CB 0.025 30.326 30.300 0.001 0.000 0.992 65 R HN 0.511 nan 8.270 nan 0.000 0.500 66 N N 1.999 120.732 118.700 0.054 0.000 2.406 66 N HA -0.050 4.671 4.740 -0.031 0.000 0.265 66 N C 0.626 176.199 175.510 0.105 0.000 1.203 66 N CA -0.182 52.899 53.050 0.053 0.000 0.945 66 N CB 0.615 39.134 38.487 0.054 0.000 1.165 66 N HN 0.064 nan 8.380 nan 0.000 0.485 67 E N 2.349 122.532 120.200 -0.028 0.000 2.333 67 E HA -0.111 4.221 4.350 -0.031 0.000 0.198 67 E C 1.145 177.735 176.600 -0.016 0.000 1.007 67 E CA 0.574 56.903 56.400 -0.118 0.000 0.845 67 E CB 0.165 29.761 29.700 -0.172 0.000 0.766 67 E HN 0.743 nan 8.360 nan 0.000 0.507 68 G N -0.247 108.534 108.800 -0.031 0.000 3.575 68 G HA2 -0.005 3.937 3.960 -0.031 0.000 0.273 68 G HA3 -0.005 3.937 3.960 -0.031 0.000 0.273 68 G C -0.257 174.409 174.900 -0.390 0.000 1.053 68 G CA -0.475 44.541 45.100 -0.139 0.000 0.803 68 G HN 0.078 nan 8.290 nan 0.000 0.528 69 Y N 2.775 122.831 120.300 -0.407 0.000 2.402 69 Y HA 0.410 4.940 4.550 -0.034 0.000 0.333 69 Y C -0.129 175.422 175.900 -0.582 0.000 1.076 69 Y CA -0.129 57.763 58.100 -0.348 0.000 1.299 69 Y CB 0.305 38.680 38.460 -0.142 0.000 1.197 69 Y HN 0.218 nan 8.280 nan 0.000 0.517 70 H N 4.246 123.130 119.070 -0.311 0.000 2.947 70 H HA 0.546 5.084 4.556 -0.030 0.000 0.354 70 H C -1.427 173.716 175.328 -0.308 0.000 1.085 70 H CA -0.785 55.142 56.048 -0.202 0.000 1.253 70 H CB 1.426 31.125 29.762 -0.105 0.000 1.757 70 H HN 0.421 nan 8.280 nan 0.000 0.523 71 V N 1.758 121.615 119.914 -0.096 0.000 2.686 71 V HA 0.087 4.189 4.120 -0.031 0.000 0.306 71 V C 0.233 176.298 176.094 -0.048 0.000 1.065 71 V CA -1.016 61.219 62.300 -0.109 0.000 0.894 71 V CB 2.349 34.060 31.823 -0.185 0.000 1.004 71 V HN 0.661 nan 8.190 nan 0.000 0.424 72 E N 3.160 123.348 120.200 -0.020 0.000 2.558 72 E HA 0.355 4.687 4.350 -0.031 0.000 0.255 72 E C 1.143 177.739 176.600 -0.007 0.000 0.968 72 E CA 1.559 57.952 56.400 -0.011 0.000 0.939 72 E CB 0.268 29.967 29.700 -0.002 0.000 0.921 72 E HN 1.272 nan 8.360 nan 0.000 0.477 73 G N 3.147 111.940 108.800 -0.012 0.000 2.176 73 G HA2 -0.262 3.679 3.960 -0.031 0.000 0.252 73 G HA3 -0.262 3.679 3.960 -0.031 0.000 0.252 73 G C -0.089 174.800 174.900 -0.018 0.000 1.024 73 G CA 0.027 45.123 45.100 -0.008 0.000 0.755 73 G HN 0.623 nan 8.290 nan 0.000 0.507 74 C N -0.362 118.913 119.300 -0.042 0.000 2.797 74 C HA 0.687 5.128 4.460 -0.031 0.000 0.306 74 C C 0.153 175.110 174.990 -0.055 0.000 1.207 74 C CA -1.000 57.972 59.018 -0.078 0.000 1.507 74 C CB 1.981 29.608 27.740 -0.188 0.000 2.028 74 C HN 0.553 nan 8.230 nan 0.000 0.475 75 E N 0.835 121.004 120.200 -0.051 0.000 2.214 75 E HA 0.619 4.951 4.350 -0.031 0.000 0.274 75 E C -1.214 175.353 176.600 -0.055 0.000 0.977 75 E CA -0.479 55.902 56.400 -0.031 0.000 0.827 75 E CB 1.823 31.515 29.700 -0.014 0.000 1.130 75 E HN 0.381 nan 8.360 nan 0.000 0.394 76 V N 1.740 121.625 119.914 -0.048 0.000 2.495 76 V HA 0.678 4.779 4.120 -0.031 0.000 0.298 76 V C -0.364 175.590 176.094 -0.234 0.000 1.031 76 V CA -0.528 61.700 62.300 -0.121 0.000 0.871 76 V CB 1.412 33.202 31.823 -0.055 0.000 0.988 76 V HN 0.795 nan 8.190 nan 0.000 0.432 77 A N 2.534 125.162 122.820 -0.321 0.000 2.423 77 A HA 0.803 5.105 4.320 -0.031 0.000 0.304 77 A C -0.385 176.914 177.584 -0.475 0.000 1.104 77 A CA -0.452 51.392 52.037 -0.320 0.000 0.757 77 A CB 1.123 20.054 19.000 -0.115 0.000 1.313 77 A HN 0.991 nan 8.150 nan 0.000 0.423 78 H N -0.061 118.994 119.070 -0.025 0.000 2.893 78 H HA 0.384 4.921 4.556 -0.032 0.000 0.270 78 H C 0.309 175.602 175.328 -0.059 0.000 1.095 78 H CA 0.731 56.754 56.048 -0.042 0.000 1.186 78 H CB 0.694 30.438 29.762 -0.031 0.000 1.562 78 H HN 0.747 nan 8.280 nan 0.000 0.536 79 S N -1.683 114.015 115.700 -0.002 0.000 2.611 79 S HA 0.166 4.617 4.470 -0.031 0.000 0.268 79 S C 0.595 175.088 174.600 -0.179 0.000 1.156 79 S CA -0.597 57.556 58.200 -0.080 0.000 0.817 79 S CB 1.034 64.201 63.200 -0.056 0.000 1.122 79 S HN -0.132 nan 8.310 nan 0.000 0.466 80 V N 1.688 121.395 119.914 -0.345 0.000 2.287 80 V HA -0.155 3.946 4.120 -0.031 0.000 0.248 80 V C 2.627 178.344 176.094 -0.629 0.000 1.053 80 V CA 2.396 64.294 62.300 -0.669 0.000 1.027 80 V CB -0.911 30.408 31.823 -0.840 0.000 0.646 80 V HN 0.890 nan 8.190 nan 0.000 0.447 81 E N -0.187 119.808 120.200 -0.341 0.000 2.110 81 E HA -0.223 4.108 4.350 -0.031 0.000 0.193 81 E C 2.178 178.751 176.600 -0.044 0.000 0.988 81 E CA 1.172 57.487 56.400 -0.143 0.000 0.804 81 E CB -0.231 29.446 29.700 -0.038 0.000 0.745 81 E HN 0.709 nan 8.360 nan 0.000 0.458 82 E N 0.482 120.653 120.200 -0.047 0.000 2.110 82 E HA -0.127 4.204 4.350 -0.031 0.000 0.193 82 E C 2.236 178.848 176.600 0.019 0.000 0.988 82 E CA 0.975 57.380 56.400 0.009 0.000 0.804 82 E CB 0.035 29.749 29.700 0.024 0.000 0.745 82 E HN 0.014 nan 8.360 nan 0.000 0.458 83 V N 0.816 120.716 119.914 -0.023 0.000 2.261 83 V HA -0.252 3.849 4.120 -0.031 0.000 0.246 83 V C 1.975 178.157 176.094 0.148 0.000 1.047 83 V CA 1.742 64.063 62.300 0.035 0.000 1.015 83 V CB -0.572 31.298 31.823 0.078 0.000 0.642 83 V HN 0.300 nan 8.190 nan 0.000 0.446 84 F N 0.105 120.090 119.950 0.058 0.000 2.161 84 F HA -0.240 4.269 4.527 -0.029 0.000 0.300 84 F C 2.589 178.420 175.800 0.051 0.000 1.089 84 F CA 1.392 59.411 58.000 0.031 0.000 1.282 84 F CB -0.126 38.855 39.000 -0.031 0.000 1.010 84 F HN 0.230 nan 8.300 nan 0.000 0.485 85 E N 1.298 121.635 120.200 0.229 0.000 2.051 85 E HA -0.181 4.151 4.350 -0.031 0.000 0.192 85 E C 2.010 178.690 176.600 0.134 0.000 0.991 85 E CA 1.268 57.762 56.400 0.157 0.000 0.799 85 E CB -0.508 29.256 29.700 0.107 0.000 0.748 85 E HN 0.367 nan 8.360 nan 0.000 0.449 86 L N -0.498 120.794 121.223 0.115 0.000 2.187 86 L HA -0.163 4.159 4.340 -0.031 0.000 0.213 86 L C 1.680 178.615 176.870 0.108 0.000 1.100 86 L CA 0.808 55.703 54.840 0.092 0.000 0.765 86 L CB -0.124 41.974 42.059 0.067 0.000 0.904 86 L HN 0.283 nan 8.230 nan 0.000 0.437 87 C N -1.075 118.315 119.300 0.150 0.000 2.778 87 C HA 0.097 4.538 4.460 -0.031 0.000 0.294 87 C C 2.228 177.323 174.990 0.176 0.000 1.331 87 C CA -0.904 58.207 59.018 0.156 0.000 1.741 87 C CB -0.698 27.147 27.740 0.175 0.000 2.106 87 C HN 0.353 nan 8.230 nan 0.000 0.603 88 K N 1.952 122.463 120.400 0.185 0.000 2.097 88 K HA -0.214 4.088 4.320 -0.031 0.000 0.214 88 K C 0.999 177.694 176.600 0.158 0.000 1.052 88 K CA 1.539 57.960 56.287 0.224 0.000 0.932 88 K CB -0.045 32.538 32.500 0.139 0.000 0.716 88 K HN 0.541 nan 8.250 nan 0.000 0.455 89 N N 0.788 119.541 118.700 0.087 0.000 2.214 89 N HA 0.015 4.737 4.740 -0.031 0.000 0.214 89 N C -0.427 175.124 175.510 0.069 0.000 1.132 89 N CA 0.232 53.307 53.050 0.041 0.000 0.856 89 N CB 0.598 39.098 38.487 0.020 0.000 1.020 89 N HN 0.160 nan 8.380 nan 0.000 0.509 90 E N 0.998 121.260 120.200 0.102 0.000 2.331 90 E HA 0.013 4.345 4.350 -0.031 0.000 0.272 90 E C 1.132 177.796 176.600 0.108 0.000 1.036 90 E CA -0.016 56.456 56.400 0.119 0.000 0.864 90 E CB 1.188 30.968 29.700 0.133 0.000 1.035 90 E HN 0.409 nan 8.360 nan 0.000 0.408 91 E N 1.575 121.850 120.200 0.125 0.000 2.216 91 E HA -0.053 4.279 4.350 -0.031 0.000 0.192 91 E C 0.281 176.870 176.600 -0.019 0.000 0.988 91 E CA 0.674 57.118 56.400 0.074 0.000 0.834 91 E CB 0.679 30.444 29.700 0.107 0.000 0.772 91 E HN 0.465 nan 8.360 nan 0.000 0.479 92 E N 0.629 120.785 120.200 -0.074 0.000 2.381 92 E HA 0.369 4.700 4.350 -0.031 0.000 0.286 92 E C -1.475 175.006 176.600 -0.199 0.000 0.960 92 E CA -0.657 55.588 56.400 -0.258 0.000 0.793 92 E CB 1.715 31.077 29.700 -0.564 0.000 1.225 92 E HN 0.275 nan 8.360 nan 0.000 0.420 93 I N -0.259 120.174 120.570 -0.227 0.000 2.646 93 I HA 0.615 4.766 4.170 -0.031 0.000 0.299 93 I C -1.297 174.635 176.117 -0.310 0.000 1.036 93 I CA -1.010 60.215 61.300 -0.125 0.000 1.074 93 I CB 1.491 39.493 38.000 0.004 0.000 1.258 93 I HN 0.320 nan 8.210 nan 0.000 0.430 94 F N 5.637 125.610 119.950 0.037 0.000 2.375 94 F HA 0.470 4.978 4.527 -0.032 0.000 0.361 94 F C -0.010 175.788 175.800 -0.002 0.000 1.117 94 F CA -0.810 57.220 58.000 0.050 0.000 1.037 94 F CB 1.410 40.422 39.000 0.020 0.000 1.192 94 F HN 0.227 nan 8.300 nan 0.000 0.452 95 I N 6.012 126.669 120.570 0.144 0.000 2.347 95 I HA 0.081 4.233 4.170 -0.031 0.000 0.294 95 I C 1.075 177.215 176.117 0.039 0.000 1.090 95 I CA 0.092 61.363 61.300 -0.048 0.000 1.314 95 I CB 0.151 38.079 38.000 -0.120 0.000 1.423 95 I HN 0.672 nan 8.210 nan 0.000 0.503 96 I N 2.763 123.304 120.570 -0.047 0.000 3.941 96 I HA 0.610 4.761 4.170 -0.031 0.000 0.335 96 I C 0.683 176.689 176.117 -0.185 0.000 1.402 96 I CA -0.217 61.091 61.300 0.014 0.000 1.112 96 I CB 0.147 38.174 38.000 0.044 0.000 1.043 96 I HN 0.637 nan 8.210 nan 0.000 0.395 97 G N 0.563 108.955 108.800 -0.680 0.000 2.525 97 G HA2 0.097 4.038 3.960 -0.031 0.000 0.685 97 G HA3 0.097 4.038 3.960 -0.031 0.000 0.685 97 G C -0.172 174.443 174.900 -0.475 0.000 1.290 97 G CA -0.582 43.913 45.100 -1.007 0.000 0.915 97 G HN 0.559 nan 8.290 nan 0.000 0.548 98 G N -1.146 107.451 108.800 -0.338 0.000 2.829 98 G HA2 0.695 4.636 3.960 -0.031 0.000 0.173 98 G HA3 0.695 4.636 3.960 -0.031 0.000 0.173 98 G C 1.711 176.455 174.900 -0.259 0.000 1.476 98 G CA 1.515 46.443 45.100 -0.287 0.000 1.072 98 G HN 1.995 nan 8.290 nan 0.000 0.577 99 A N -0.912 121.933 122.820 0.042 0.000 1.883 99 A HA -0.094 4.207 4.320 -0.031 0.000 0.217 99 A C 2.325 179.969 177.584 0.099 0.000 1.186 99 A CA 2.195 54.342 52.037 0.184 0.000 0.624 99 A CB -0.728 18.381 19.000 0.181 0.000 0.822 99 A HN 0.615 nan 8.150 nan 0.000 0.444 100 Q N -1.278 118.541 119.800 0.031 0.000 2.124 100 Q HA -0.121 4.200 4.340 -0.031 0.000 0.202 100 Q C 1.878 177.896 176.000 0.030 0.000 0.977 100 Q CA 1.288 57.107 55.803 0.026 0.000 0.850 100 Q CB -0.245 28.495 28.738 0.003 0.000 0.901 100 Q HN 0.599 nan 8.270 nan 0.000 0.429 101 I N -0.610 119.944 120.570 -0.026 0.000 2.439 101 I HA -0.202 3.949 4.170 -0.031 0.000 0.251 101 I C 1.514 177.694 176.117 0.104 0.000 1.139 101 I CA 1.087 62.402 61.300 0.024 0.000 1.438 101 I CB -0.335 37.620 38.000 -0.075 0.000 1.085 101 I HN 0.143 nan 8.210 nan 0.000 0.427 102 Y N 0.891 121.213 120.300 0.037 0.000 2.097 102 Y HA -0.267 4.263 4.550 -0.034 0.000 0.282 102 Y C 2.452 178.480 175.900 0.214 0.000 1.152 102 Y CA 1.302 59.396 58.100 -0.011 0.000 1.136 102 Y CB -1.142 37.255 38.460 -0.105 0.000 0.975 102 Y HN 0.208 nan 8.280 nan 0.000 0.498 103 D N 0.035 120.586 120.400 0.251 0.000 2.116 103 D HA -0.218 4.403 4.640 -0.031 0.000 0.193 103 D C 2.443 178.837 176.300 0.158 0.000 0.998 103 D CA 1.229 55.322 54.000 0.155 0.000 0.836 103 D CB -0.621 40.224 40.800 0.074 0.000 0.951 103 D HN 0.276 nan 8.370 nan 0.000 0.449 104 L N -0.504 120.800 121.223 0.136 0.000 2.013 104 L HA -0.207 4.114 4.340 -0.031 0.000 0.212 104 L C 2.090 178.960 176.870 -0.001 0.000 1.073 104 L CA 1.306 56.145 54.840 -0.001 0.000 0.753 104 L CB -0.234 41.757 42.059 -0.113 0.000 0.890 104 L HN 0.012 nan 8.230 nan 0.000 0.432 105 F N -1.906 118.240 119.950 0.327 0.000 2.727 105 F HA -0.014 4.493 4.527 -0.034 0.000 0.302 105 F C 1.804 177.873 175.800 0.447 0.000 1.097 105 F CA -0.231 58.074 58.000 0.508 0.000 1.330 105 F CB 0.036 39.367 39.000 0.553 0.000 1.084 105 F HN -0.058 nan 8.300 nan 0.000 0.578 106 L N 1.659 123.166 121.223 0.472 0.000 2.043 106 L HA -0.137 4.184 4.340 -0.031 0.000 0.212 106 L C -0.625 176.250 176.870 0.008 0.000 1.075 106 L CA 2.179 57.148 54.840 0.215 0.000 0.752 106 L CB -1.551 40.596 42.059 0.146 0.000 0.891 106 L HN -0.065 nan 8.230 nan 0.000 0.432 107 P HA -0.123 nan 4.420 nan 0.000 0.228 107 P C 0.334 177.416 177.300 -0.362 0.000 1.151 107 P CA 1.333 64.203 63.100 -0.383 0.000 0.770 107 P CB -0.046 31.235 31.700 -0.699 0.000 0.786 108 Y N -2.141 118.284 120.300 0.208 0.000 2.430 108 Y HA 0.108 4.639 4.550 -0.032 0.000 0.248 108 Y C 1.073 177.076 175.900 0.172 0.000 1.108 108 Y CA -0.725 57.518 58.100 0.238 0.000 1.264 108 Y CB -0.729 37.928 38.460 0.329 0.000 1.172 108 Y HN -0.309 nan 8.280 nan 0.000 0.520 109 V N 1.192 121.231 119.914 0.207 0.000 2.599 109 V HA -0.017 4.084 4.120 -0.031 0.000 0.300 109 V C 0.449 176.670 176.094 0.212 0.000 1.034 109 V CA 0.102 62.468 62.300 0.110 0.000 1.115 109 V CB 0.738 32.411 31.823 -0.249 0.000 0.934 109 V HN 0.288 nan 8.190 nan 0.000 0.485 110 D N 2.249 122.764 120.400 0.191 0.000 2.431 110 D HA 0.141 4.762 4.640 -0.031 0.000 0.227 110 D C 0.596 177.000 176.300 0.173 0.000 1.030 110 D CA 0.512 54.561 54.000 0.082 0.000 0.897 110 D CB 1.002 41.849 40.800 0.079 0.000 1.058 110 D HN 0.621 nan 8.370 nan 0.000 0.500 111 K N 0.426 121.011 120.400 0.309 0.000 2.464 111 K HA 0.468 4.769 4.320 -0.031 0.000 0.253 111 K C -1.881 174.930 176.600 0.352 0.000 0.933 111 K CA -0.703 55.787 56.287 0.339 0.000 0.801 111 K CB 2.242 34.851 32.500 0.181 0.000 1.271 111 K HN -0.179 nan 8.250 nan 0.000 0.430 112 L N 4.274 125.666 121.223 0.281 0.000 2.415 112 L HA 0.390 4.711 4.340 -0.031 0.000 0.268 112 L C -1.750 175.256 176.870 0.226 0.000 0.984 112 L CA -0.303 54.685 54.840 0.247 0.000 0.853 112 L CB 1.003 43.071 42.059 0.014 0.000 1.215 112 L HN 0.543 nan 8.230 nan 0.000 0.419 113 Y N 5.788 126.312 120.300 0.373 0.000 2.504 113 Y HA 0.477 5.008 4.550 -0.032 0.000 0.339 113 Y C 0.095 176.186 175.900 0.318 0.000 0.974 113 Y CA -0.569 57.767 58.100 0.394 0.000 1.232 113 Y CB 0.865 39.577 38.460 0.420 0.000 1.108 113 Y HN 0.316 nan 8.280 nan 0.000 0.509 114 I N 3.769 124.585 120.570 0.411 0.000 2.410 114 I HA 0.306 4.458 4.170 -0.031 0.000 0.286 114 I C -0.507 175.790 176.117 0.299 0.000 1.009 114 I CA -0.328 61.101 61.300 0.216 0.000 1.111 114 I CB 1.186 39.206 38.000 0.035 0.000 1.262 114 I HN 0.414 nan 8.210 nan 0.000 0.443 115 T N 8.303 123.003 114.554 0.243 0.000 2.749 115 T HA 0.285 4.617 4.350 -0.031 0.000 0.295 115 T C 0.082 174.839 174.700 0.094 0.000 0.936 115 T CA -0.315 61.903 62.100 0.195 0.000 1.060 115 T CB 0.341 69.311 68.868 0.170 0.000 0.904 115 T HN 0.401 nan 8.240 nan 0.000 0.500 116 K N 3.796 124.307 120.400 0.185 0.000 2.240 116 K HA 0.467 4.769 4.320 -0.031 0.000 0.271 116 K C -0.385 176.338 176.600 0.205 0.000 1.018 116 K CA -0.415 55.975 56.287 0.172 0.000 0.874 116 K CB 1.225 33.881 32.500 0.260 0.000 1.098 116 K HN 0.535 nan 8.250 nan 0.000 0.458 117 I N 3.172 123.781 120.570 0.065 0.000 2.336 117 I HA 0.147 4.299 4.170 -0.031 0.000 0.292 117 I C 0.281 176.568 176.117 0.283 0.000 0.991 117 I CA -0.662 60.668 61.300 0.051 0.000 1.227 117 I CB 1.033 38.787 38.000 -0.409 0.000 1.366 117 I HN 0.537 nan 8.210 nan 0.000 0.466 118 H N 6.270 125.411 119.070 0.120 0.000 2.855 118 H HA 0.274 4.810 4.556 -0.032 0.000 0.238 118 H C -0.549 174.871 175.328 0.153 0.000 1.847 118 H CA -0.097 56.025 56.048 0.124 0.000 1.368 118 H CB -0.068 29.781 29.762 0.145 0.000 1.758 118 H HN 0.476 nan 8.280 nan 0.000 0.546 119 H N 0.754 119.853 119.070 0.048 0.000 3.094 119 H HA 0.266 4.801 4.556 -0.034 0.000 0.335 119 H C -1.633 173.586 175.328 -0.183 0.000 1.254 119 H CA -0.637 55.316 56.048 -0.158 0.000 1.240 119 H CB 1.771 31.271 29.762 -0.436 0.000 1.936 119 H HN 0.473 nan 8.280 nan 0.000 0.536 120 A N 5.144 127.592 122.820 -0.620 0.000 2.582 120 A HA 0.472 4.774 4.320 -0.031 0.000 0.336 120 A C -1.009 176.390 177.584 -0.308 0.000 1.445 120 A CA -0.437 51.423 52.037 -0.294 0.000 0.997 120 A CB -0.747 18.117 19.000 -0.227 0.000 1.148 120 A HN 0.324 nan 8.150 nan 0.000 0.514 121 F N 0.439 120.426 119.950 0.063 0.000 2.371 121 F HA 0.391 4.900 4.527 -0.030 0.000 0.329 121 F C 0.984 176.825 175.800 0.068 0.000 1.107 121 F CA -0.277 57.805 58.000 0.136 0.000 1.137 121 F CB 0.874 39.997 39.000 0.204 0.000 1.214 121 F HN 0.521 nan 8.300 nan 0.000 0.536 122 E N 0.847 121.203 120.200 0.259 0.000 2.324 122 E HA 0.476 4.808 4.350 -0.031 0.000 0.271 122 E C 0.006 176.677 176.600 0.118 0.000 1.028 122 E CA 0.178 56.672 56.400 0.156 0.000 0.890 122 E CB 0.537 30.312 29.700 0.125 0.000 1.004 122 E HN 0.729 nan 8.360 nan 0.000 0.431 123 G N 2.493 111.317 108.800 0.039 0.000 2.684 123 G HA2 0.379 4.321 3.960 -0.031 0.000 0.290 123 G HA3 0.379 4.321 3.960 -0.031 0.000 0.290 123 G C -0.730 174.103 174.900 -0.113 0.000 1.425 123 G CA -0.347 44.694 45.100 -0.100 0.000 0.822 123 G HN 0.537 nan 8.290 nan 0.000 0.482 124 D N -2.064 118.242 120.400 -0.156 0.000 2.480 124 D HA 0.185 4.807 4.640 -0.031 0.000 0.243 124 D C 0.661 176.993 176.300 0.052 0.000 1.120 124 D CA 0.314 54.326 54.000 0.020 0.000 0.835 124 D CB 0.740 41.565 40.800 0.042 0.000 1.204 124 D HN 0.377 nan 8.370 nan 0.000 0.513 125 T N -0.007 114.437 114.554 -0.183 0.000 2.856 125 T HA 0.634 4.966 4.350 -0.031 0.000 0.283 125 T C -1.004 173.538 174.700 -0.264 0.000 1.008 125 T CA -0.467 61.615 62.100 -0.030 0.000 0.997 125 T CB 1.416 70.278 68.868 -0.009 0.000 0.992 125 T HN -0.076 nan 8.240 nan 0.000 0.454 126 F N 0.894 120.914 119.950 0.117 0.000 2.588 126 F HA 0.543 5.055 4.527 -0.024 0.000 0.310 126 F C -0.409 175.509 175.800 0.196 0.000 1.082 126 F CA -1.573 56.516 58.000 0.147 0.000 0.929 126 F CB 1.324 40.383 39.000 0.098 0.000 1.254 126 F HN 0.523 nan 8.300 nan 0.000 0.455 127 F N 6.205 126.291 119.950 0.227 0.000 2.506 127 F HA 0.371 4.876 4.527 -0.036 0.000 0.371 127 F C -1.948 173.920 175.800 0.113 0.000 1.078 127 F CA -2.547 55.517 58.000 0.107 0.000 1.195 127 F CB 0.279 39.268 39.000 -0.019 0.000 1.099 127 F HN 0.159 nan 8.300 nan 0.000 0.548 128 P HA -0.036 nan 4.420 nan 0.000 0.268 128 P C -0.678 176.432 177.300 -0.317 0.000 1.208 128 P CA -0.042 62.876 63.100 -0.303 0.000 0.777 128 P CB 0.539 32.071 31.700 -0.281 0.000 0.875 129 E N 1.780 121.892 120.200 -0.147 0.000 2.415 129 E HA 0.171 4.503 4.350 -0.031 0.000 0.262 129 E C 0.113 176.632 176.600 -0.136 0.000 1.038 129 E CA 0.500 56.838 56.400 -0.104 0.000 0.921 129 E CB 0.288 29.947 29.700 -0.069 0.000 0.950 129 E HN 0.451 nan 8.360 nan 0.000 0.438 130 M N 1.666 121.193 119.600 -0.123 0.000 2.327 130 M HA 0.147 4.609 4.480 -0.031 0.000 0.298 130 M C -0.605 175.637 176.300 -0.097 0.000 1.065 130 M CA -0.994 54.223 55.300 -0.140 0.000 0.916 130 M CB 2.114 34.565 32.600 -0.247 0.000 1.630 130 M HN 0.195 nan 8.290 nan 0.000 0.442 131 D N 3.300 123.684 120.400 -0.028 0.000 2.358 131 D HA 0.142 4.764 4.640 -0.031 0.000 0.258 131 D C 0.424 176.783 176.300 0.098 0.000 1.223 131 D CA 0.167 54.183 54.000 0.027 0.000 0.886 131 D CB 0.863 41.694 40.800 0.052 0.000 1.120 131 D HN 0.450 nan 8.370 nan 0.000 0.482 132 M N 2.089 121.725 119.600 0.060 0.000 2.495 132 M HA 0.036 4.498 4.480 -0.031 0.000 0.237 132 M C 0.374 176.835 176.300 0.269 0.000 1.131 132 M CA 0.131 55.511 55.300 0.134 0.000 1.032 132 M CB -0.872 31.701 32.600 -0.044 0.000 1.513 132 M HN 0.173 nan 8.290 nan 0.000 0.488 133 T N 2.434 117.099 114.554 0.185 0.000 2.928 133 T HA 0.133 4.464 4.350 -0.031 0.000 0.305 133 T C 0.810 175.583 174.700 0.121 0.000 1.035 133 T CA 0.314 62.489 62.100 0.126 0.000 1.145 133 T CB 0.315 69.224 68.868 0.068 0.000 0.963 133 T HN 0.476 nan 8.240 nan 0.000 0.545 134 N N -1.166 117.563 118.700 0.049 0.000 2.972 134 N HA -0.146 4.575 4.740 -0.031 0.000 0.225 134 N C -0.959 174.454 175.510 -0.160 0.000 0.883 134 N CA 1.240 54.245 53.050 -0.075 0.000 1.010 134 N CB -1.342 37.047 38.487 -0.164 0.000 1.052 134 N HN 0.693 nan 8.380 nan 0.000 0.598 135 W N 1.848 123.163 121.300 0.025 0.000 2.417 135 W HA 0.536 5.179 4.660 -0.028 0.000 0.317 135 W C 0.600 177.188 176.519 0.116 0.000 1.121 135 W CA -0.303 57.078 57.345 0.061 0.000 1.208 135 W CB 0.919 30.391 29.460 0.020 0.000 1.253 135 W HN -0.160 nan 8.180 nan 0.000 0.533 136 K N 2.799 123.428 120.400 0.382 0.000 2.345 136 K HA 0.186 4.487 4.320 -0.031 0.000 0.255 136 K C -0.675 176.127 176.600 0.336 0.000 0.934 136 K CA -0.672 55.790 56.287 0.291 0.000 0.801 136 K CB 1.544 34.134 32.500 0.150 0.000 1.137 136 K HN 0.586 nan 8.250 nan 0.000 0.424 137 E N 3.325 123.669 120.200 0.240 0.000 2.299 137 E HA 0.034 4.365 4.350 -0.031 0.000 0.272 137 E C 0.559 177.141 176.600 -0.030 0.000 1.043 137 E CA -0.219 56.120 56.400 -0.103 0.000 0.895 137 E CB 0.777 30.366 29.700 -0.185 0.000 1.011 137 E HN 0.494 nan 8.360 nan 0.000 0.432 138 V N 2.997 122.891 119.914 -0.033 0.000 3.661 138 V HA 0.389 4.491 4.120 -0.031 0.000 0.271 138 V C -0.135 176.056 176.094 0.161 0.000 1.315 138 V CA -0.135 62.202 62.300 0.062 0.000 1.072 138 V CB -0.189 31.679 31.823 0.075 0.000 0.830 138 V HN 0.505 nan 8.190 nan 0.000 0.443 139 F N -0.218 119.677 119.950 -0.091 0.000 2.672 139 F HA 0.750 5.258 4.527 -0.032 0.000 0.311 139 F C -1.637 174.113 175.800 -0.085 0.000 1.113 139 F CA -0.842 57.127 58.000 -0.051 0.000 0.996 139 F CB 1.952 40.952 39.000 0.000 0.000 1.286 139 F HN -0.087 nan 8.300 nan 0.000 0.441 140 V N 5.484 124.804 119.914 -0.991 0.000 2.817 140 V HA 0.731 4.832 4.120 -0.031 0.000 0.303 140 V C -1.962 173.562 176.094 -0.950 0.000 1.151 140 V CA 0.112 61.871 62.300 -0.902 0.000 0.929 140 V CB 1.926 33.412 31.823 -0.562 0.000 1.030 140 V HN 1.012 nan 8.190 nan 0.000 0.427 141 E N 4.655 124.431 120.200 -0.707 0.000 2.390 141 E HA 0.468 4.800 4.350 -0.031 0.000 0.277 141 E C -1.482 174.922 176.600 -0.327 0.000 0.939 141 E CA -1.085 55.098 56.400 -0.362 0.000 0.769 141 E CB 2.170 31.739 29.700 -0.217 0.000 1.251 141 E HN 0.654 nan 8.360 nan 0.000 0.450 142 K N 1.477 121.617 120.400 -0.433 0.000 2.412 142 K HA 0.259 4.560 4.320 -0.031 0.000 0.281 142 K C 0.194 176.335 176.600 -0.766 0.000 1.027 142 K CA 0.246 55.966 56.287 -0.944 0.000 0.989 142 K CB 0.578 32.626 32.500 -0.754 0.000 0.935 142 K HN 0.637 nan 8.250 nan 0.000 0.475 143 G N 3.063 111.115 108.800 -1.247 0.000 2.599 143 G HA2 0.162 4.104 3.960 -0.031 0.000 0.264 143 G HA3 0.162 4.104 3.960 -0.031 0.000 0.264 143 G C -0.579 173.798 174.900 -0.871 0.000 1.200 143 G CA -0.784 43.550 45.100 -1.275 0.000 0.896 143 G HN 0.625 nan 8.290 nan 0.000 0.536 144 L N 0.896 121.892 121.223 -0.380 0.000 2.369 144 L HA 0.242 4.563 4.340 -0.031 0.000 0.279 144 L C -0.009 176.828 176.870 -0.055 0.000 1.108 144 L CA 0.007 54.760 54.840 -0.145 0.000 0.852 144 L CB 0.526 42.600 42.059 0.026 0.000 1.169 144 L HN 0.364 nan 8.230 nan 0.000 0.452 145 T N 3.952 118.441 114.554 -0.109 0.000 2.758 145 T HA 0.483 4.815 4.350 -0.031 0.000 0.285 145 T C -0.616 174.074 174.700 -0.018 0.000 0.981 145 T CA -0.570 61.518 62.100 -0.019 0.000 0.965 145 T CB 1.250 70.070 68.868 -0.080 0.000 0.927 145 T HN 0.757 nan 8.240 nan 0.000 0.448 146 D N 1.429 121.832 120.400 0.006 0.000 2.851 146 D HA 0.223 4.844 4.640 -0.031 0.000 0.339 146 D C 0.642 176.932 176.300 -0.017 0.000 1.347 146 D CA -0.707 53.287 54.000 -0.009 0.000 0.888 146 D CB 0.183 40.984 40.800 0.001 0.000 1.431 146 D HN 0.202 nan 8.370 nan 0.000 0.509 147 E N -0.183 120.006 120.200 -0.017 0.000 2.097 147 E HA -0.142 4.189 4.350 -0.031 0.000 0.196 147 E C 1.458 178.047 176.600 -0.019 0.000 1.000 147 E CA 1.452 57.838 56.400 -0.024 0.000 0.804 147 E CB -0.095 29.595 29.700 -0.016 0.000 0.740 147 E HN 0.293 nan 8.360 nan 0.000 0.454 148 K N 0.308 120.709 120.400 0.001 0.000 2.217 148 K HA 0.063 4.364 4.320 -0.031 0.000 0.202 148 K C 0.107 176.723 176.600 0.026 0.000 1.051 148 K CA 0.477 56.774 56.287 0.015 0.000 0.952 148 K CB 0.089 32.606 32.500 0.028 0.000 0.736 148 K HN 0.128 nan 8.250 nan 0.000 0.453 149 N N 1.705 120.424 118.700 0.030 0.000 2.841 149 N HA 0.125 4.847 4.740 -0.031 0.000 0.257 149 N C -2.453 173.068 175.510 0.019 0.000 1.396 149 N CA -0.983 52.106 53.050 0.065 0.000 0.823 149 N CB 1.638 40.213 38.487 0.146 0.000 1.162 149 N HN -0.035 nan 8.380 nan 0.000 0.503 150 P HA 0.105 nan 4.420 nan 0.000 0.255 150 P C -0.862 176.117 177.300 -0.535 0.000 1.427 150 P CA 0.245 63.146 63.100 -0.331 0.000 0.863 150 P CB -0.191 31.245 31.700 -0.441 0.000 1.444 151 Y N -1.673 118.652 120.300 0.041 0.000 2.602 151 Y HA 0.422 4.955 4.550 -0.029 0.000 0.342 151 Y C 0.946 176.916 175.900 0.116 0.000 1.029 151 Y CA -0.973 57.155 58.100 0.048 0.000 1.080 151 Y CB 0.851 39.324 38.460 0.022 0.000 1.284 151 Y HN -0.416 nan 8.280 nan 0.000 0.485 152 T N 2.824 117.522 114.554 0.240 0.000 2.780 152 T HA 0.437 4.769 4.350 -0.031 0.000 0.294 152 T C -1.265 173.449 174.700 0.023 0.000 0.949 152 T CA -0.275 61.845 62.100 0.034 0.000 1.074 152 T CB -0.447 68.418 68.868 -0.006 0.000 0.910 152 T HN 0.535 nan 8.240 nan 0.000 0.501 153 Y N 0.702 120.749 120.300 -0.422 0.000 2.609 153 Y HA 0.704 5.238 4.550 -0.026 0.000 0.336 153 Y C -2.044 173.420 175.900 -0.727 0.000 1.129 153 Y CA -1.805 56.028 58.100 -0.445 0.000 1.040 153 Y CB 1.180 39.408 38.460 -0.386 0.000 1.310 153 Y HN 0.458 nan 8.280 nan 0.000 0.460 154 Y N 1.077 121.126 120.300 -0.417 0.000 2.425 154 Y HA 0.470 5.000 4.550 -0.032 0.000 0.344 154 Y C -1.240 174.399 175.900 -0.435 0.000 0.969 154 Y CA -1.331 56.462 58.100 -0.512 0.000 1.052 154 Y CB 1.780 40.035 38.460 -0.341 0.000 1.215 154 Y HN 0.614 nan 8.280 nan 0.000 0.451 155 Y N 3.558 123.722 120.300 -0.226 0.000 2.404 155 Y HA 0.270 4.800 4.550 -0.032 0.000 0.344 155 Y C 0.360 176.112 175.900 -0.246 0.000 0.995 155 Y CA -0.203 57.785 58.100 -0.186 0.000 1.201 155 Y CB 0.299 38.560 38.460 -0.331 0.000 1.151 155 Y HN 0.481 nan 8.280 nan 0.000 0.517 156 H N 2.342 121.509 119.070 0.162 0.000 2.529 156 H HA 0.608 5.145 4.556 -0.031 0.000 0.348 156 H C -0.957 174.411 175.328 0.066 0.000 1.152 156 H CA -0.810 55.244 56.048 0.010 0.000 1.202 156 H CB 2.303 32.083 29.762 0.030 0.000 1.562 156 H HN 0.340 nan 8.280 nan 0.000 0.515 157 V N 3.671 123.572 119.914 -0.022 0.000 2.638 157 V HA 0.275 4.377 4.120 -0.031 0.000 0.306 157 V C -1.170 174.785 176.094 -0.232 0.000 1.052 157 V CA -0.822 61.454 62.300 -0.041 0.000 0.885 157 V CB 1.442 33.293 31.823 0.047 0.000 0.999 157 V HN 0.625 nan 8.190 nan 0.000 0.424 158 Y N 1.566 121.919 120.300 0.088 0.000 2.462 158 Y HA 0.651 5.182 4.550 -0.031 0.000 0.346 158 Y C 0.183 176.273 175.900 0.318 0.000 0.976 158 Y CA -0.781 57.450 58.100 0.217 0.000 1.044 158 Y CB 2.167 40.768 38.460 0.236 0.000 1.230 158 Y HN 0.559 nan 8.280 nan 0.000 0.455 159 E N 1.887 122.354 120.200 0.445 0.000 2.238 159 E HA 0.291 4.622 4.350 -0.031 0.000 0.267 159 E C -1.097 175.522 176.600 0.032 0.000 0.887 159 E CA -1.279 55.265 56.400 0.240 0.000 0.769 159 E CB 2.206 31.961 29.700 0.093 0.000 1.187 159 E HN 0.328 nan 8.360 nan 0.000 0.416 160 K N 2.285 122.395 120.400 -0.483 0.000 2.322 160 K HA 0.045 4.346 4.320 -0.031 0.000 0.283 160 K C 0.492 176.841 176.600 -0.418 0.000 1.042 160 K CA -0.051 55.672 56.287 -0.941 0.000 0.958 160 K CB 0.833 32.585 32.500 -1.247 0.000 0.984 160 K HN 0.471 nan 8.250 nan 0.000 0.473 161 Q N 2.122 121.722 119.800 -0.334 0.000 2.165 161 Q HA -0.073 4.249 4.340 -0.031 0.000 0.197 161 Q C 0.035 175.931 176.000 -0.172 0.000 0.952 161 Q CA 0.707 56.403 55.803 -0.179 0.000 0.848 161 Q CB -0.300 28.374 28.738 -0.107 0.000 0.931 161 Q HN 0.744 nan 8.270 nan 0.000 0.470 162 Q N 0.000 119.672 119.800 -0.213 0.000 2.315 162 Q HA 0.000 4.321 4.340 -0.031 0.000 0.214 162 Q CA 0.000 55.707 55.803 -0.160 0.000 1.022 162 Q CB 0.000 28.639 28.738 -0.165 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481