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 2j03_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQKA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 N N 1.478 120.179 118.700 0.002 0.000 2.586 2 N HA -0.081 4.659 4.740 0.000 0.000 0.191 2 N C -0.234 175.277 175.510 0.002 0.000 1.085 2 N CA 0.926 53.977 53.050 0.001 0.000 0.921 2 N CB -0.188 38.300 38.487 0.001 0.000 0.954 2 N HN 0.360 nan 8.380 nan 0.000 0.448 3 R N -0.150 120.351 120.500 0.002 0.000 2.738 3 R HA 0.218 4.558 4.340 0.000 0.000 0.280 3 R C 1.125 177.427 176.300 0.005 0.000 1.456 3 R CA -0.366 55.735 56.100 0.003 0.000 1.612 3 R CB -0.113 30.187 30.300 0.001 0.000 1.286 3 R HN 0.014 nan 8.270 nan 0.000 0.660 4 G N 0.861 109.665 108.800 0.006 0.000 2.550 4 G HA2 -0.367 3.593 3.960 0.000 0.000 0.222 4 G HA3 -0.367 3.593 3.960 0.000 0.000 0.222 4 G C 1.241 176.147 174.900 0.011 0.000 1.113 4 G CA 1.394 46.499 45.100 0.008 0.000 0.748 4 G HN 0.485 nan 8.290 nan 0.000 0.585 5 A N 0.561 123.387 122.820 0.010 0.000 1.826 5 A HA 0.168 4.488 4.320 0.000 0.000 0.214 5 A C 2.372 179.962 177.584 0.010 0.000 1.212 5 A CA 1.332 53.377 52.037 0.012 0.000 0.605 5 A CB -0.738 18.269 19.000 0.011 0.000 0.861 5 A HN 0.457 nan 8.150 nan 0.000 0.447 6 L N -0.166 121.061 121.223 0.005 0.000 2.064 6 L HA -0.252 4.088 4.340 0.000 0.000 0.216 6 L C 2.199 179.068 176.870 -0.001 0.000 1.077 6 L CA 1.635 56.475 54.840 0.000 0.000 0.766 6 L CB -0.331 41.726 42.059 -0.002 0.000 0.890 6 L HN 0.399 nan 8.230 nan 0.000 0.435 7 I N 0.086 120.658 120.570 0.002 0.000 2.045 7 I HA -0.354 3.816 4.170 0.000 0.000 0.233 7 I C 2.493 178.614 176.117 0.007 0.000 1.048 7 I CA 1.722 63.024 61.300 0.003 0.000 1.313 7 I CB -1.557 36.447 38.000 0.006 0.000 1.043 7 I HN 0.343 nan 8.210 nan 0.000 0.393 8 K N 0.798 121.207 120.400 0.016 0.000 2.077 8 K HA -0.224 4.096 4.320 0.000 0.000 0.213 8 K C 2.244 178.859 176.600 0.024 0.000 1.051 8 K CA 1.642 57.946 56.287 0.027 0.000 0.929 8 K CB -0.243 32.277 32.500 0.033 0.000 0.715 8 K HN 0.251 nan 8.250 nan 0.000 0.451 9 L N -0.044 121.187 121.223 0.014 0.000 1.971 9 L HA -0.263 4.077 4.340 0.000 0.000 0.215 9 L C 2.402 179.257 176.870 -0.025 0.000 1.072 9 L CA 1.410 56.250 54.840 0.001 0.000 0.758 9 L CB -0.796 41.263 42.059 -0.001 0.000 0.889 9 L HN 0.072 nan 8.230 nan 0.000 0.433 10 V N 0.040 119.939 119.914 -0.025 0.000 2.222 10 V HA -0.374 3.746 4.120 0.000 0.000 0.252 10 V C 2.482 178.545 176.094 -0.051 0.000 1.060 10 V CA 2.307 64.582 62.300 -0.042 0.000 1.027 10 V CB -0.609 31.195 31.823 -0.031 0.000 0.644 10 V HN 0.450 nan 8.190 nan 0.000 0.448 11 E N 0.975 121.165 120.200 -0.017 0.000 2.233 11 E HA -0.196 4.155 4.350 0.000 0.000 0.210 11 E C 1.328 177.941 176.600 0.021 0.000 1.046 11 E CA 1.525 57.934 56.400 0.014 0.000 0.844 11 E CB -0.452 29.279 29.700 0.052 0.000 0.741 11 E HN 0.800 nan 8.360 nan 0.000 0.465 12 S N 0.562 116.246 115.700 -0.028 0.000 2.681 12 S HA 0.336 4.806 4.470 0.000 0.000 0.313 12 S C 0.596 175.047 174.600 -0.249 0.000 1.137 12 S CA -0.613 57.506 58.200 -0.134 0.000 1.045 12 S CB 1.135 64.173 63.200 -0.271 0.000 1.208 12 S HN -0.046 nan 8.310 nan 0.000 0.523 13 R N 1.777 122.079 120.500 -0.329 0.000 2.629 13 R HA 0.259 4.599 4.340 0.000 0.000 0.386 13 R C -0.982 175.038 176.300 -0.467 0.000 1.071 13 R CA -0.465 55.407 56.100 -0.381 0.000 1.104 13 R CB -0.561 29.509 30.300 -0.382 0.000 1.370 13 R HN 0.771 nan 8.270 nan 0.000 0.574 14 Y N -0.742 119.378 120.300 -0.301 0.000 2.524 14 Y HA 0.126 4.676 4.550 0.000 0.000 0.266 14 Y C 1.312 177.132 175.900 -0.133 0.000 1.180 14 Y CA -0.544 57.443 58.100 -0.189 0.000 1.244 14 Y CB 0.119 38.497 38.460 -0.138 0.000 1.125 14 Y HN -0.178 nan 8.280 nan 0.000 0.524 15 V N -0.664 119.193 119.914 -0.095 0.000 3.766 15 V HA 0.472 4.592 4.120 0.000 0.000 0.286 15 V C 0.194 176.392 176.094 0.174 0.000 1.055 15 V CA -0.743 61.642 62.300 0.141 0.000 1.060 15 V CB 1.071 32.924 31.823 0.051 0.000 1.210 15 V HN 0.187 nan 8.190 nan 0.000 0.457 16 R N -0.258 120.345 120.500 0.173 0.000 2.633 16 R HA 0.421 4.761 4.340 0.000 0.000 0.255 16 R C -1.165 175.143 176.300 0.013 0.000 1.106 16 R CA -0.013 56.118 56.100 0.052 0.000 0.959 16 R CB 1.245 31.557 30.300 0.019 0.000 1.259 16 R HN 1.070 nan 8.270 nan 0.000 0.453 17 T N 1.763 116.319 114.554 0.003 0.000 2.821 17 T HA 0.473 4.823 4.350 0.000 0.000 0.307 17 T C -0.010 174.682 174.700 -0.014 0.000 1.034 17 T CA -0.092 62.005 62.100 -0.004 0.000 0.953 17 T CB 0.149 69.017 68.868 0.001 0.000 0.968 17 T HN 0.653 nan 8.240 nan 0.000 0.462 18 D N 3.759 124.146 120.400 -0.022 0.000 1.520 18 D HA -0.037 4.604 4.640 0.000 0.000 0.776 18 D C 0.191 176.478 176.300 -0.021 0.000 0.570 18 D CA -0.248 53.740 54.000 -0.020 0.000 1.290 18 D CB -0.631 40.155 40.800 -0.023 0.000 1.181 18 D HN 0.488 nan 8.370 nan 0.000 0.425 19 L N 2.416 123.620 121.223 -0.033 0.000 2.426 19 L HA 0.425 4.765 4.340 0.000 0.000 0.271 19 L C -1.831 175.049 176.870 0.018 0.000 1.169 19 L CA -1.374 53.452 54.840 -0.024 0.000 0.836 19 L CB -0.433 41.596 42.059 -0.049 0.000 1.112 19 L HN -0.215 nan 8.230 nan 0.000 0.465 20 P HA -0.028 nan 4.420 nan 0.000 0.270 20 P C -0.710 176.692 177.300 0.170 0.000 1.221 20 P CA -0.115 63.037 63.100 0.086 0.000 0.788 20 P CB 0.449 32.193 31.700 0.074 0.000 0.904 21 E N 1.353 121.623 120.200 0.117 0.000 2.063 21 E HA 0.328 4.678 4.350 0.000 0.000 0.265 21 E C -0.922 175.722 176.600 0.074 0.000 0.919 21 E CA -0.579 55.837 56.400 0.026 0.000 0.756 21 E CB -0.085 29.597 29.700 -0.030 0.000 1.120 21 E HN 0.319 nan 8.360 nan 0.000 0.414 22 F N 1.954 121.862 119.950 -0.071 0.000 2.572 22 F HA 0.714 5.241 4.527 0.000 0.000 0.342 22 F C -0.419 175.362 175.800 -0.031 0.000 1.064 22 F CA -1.283 56.691 58.000 -0.043 0.000 1.008 22 F CB 1.054 40.030 39.000 -0.040 0.000 1.303 22 F HN 0.213 nan 8.300 nan 0.000 0.492 23 R N -0.297 120.268 120.500 0.108 0.000 2.560 23 R HA 0.322 4.662 4.340 0.000 0.000 0.267 23 R C -3.167 173.203 176.300 0.117 0.000 1.150 23 R CA -1.673 54.438 56.100 0.019 0.000 0.997 23 R CB 0.923 31.201 30.300 -0.037 0.000 1.250 23 R HN 0.389 nan 8.270 nan 0.000 0.433 24 P HA -0.284 nan 4.420 nan 0.000 0.015 24 P C -0.006 177.367 177.300 0.123 0.000 0.578 24 P CA 2.016 65.190 63.100 0.123 0.000 1.033 24 P CB -0.579 31.167 31.700 0.077 0.000 1.903 25 G N -0.973 107.918 108.800 0.151 0.000 2.487 25 G HA2 0.320 4.280 3.960 0.000 0.000 0.212 25 G HA3 0.320 4.280 3.960 0.000 0.000 0.212 25 G C -0.494 174.472 174.900 0.110 0.000 1.988 25 G CA 0.423 45.594 45.100 0.120 0.000 0.724 25 G HN 0.289 nan 8.290 nan 0.000 0.755 26 D N -0.630 119.836 120.400 0.109 0.000 2.926 26 D HA 0.246 4.886 4.640 0.000 0.000 0.234 26 D C -0.048 176.284 176.300 0.052 0.000 1.434 26 D CA -0.226 53.821 54.000 0.079 0.000 0.951 26 D CB 0.391 41.226 40.800 0.059 0.000 1.500 26 D HN 0.278 nan 8.370 nan 0.000 0.558 27 T N -0.042 114.528 114.554 0.027 0.000 3.057 27 T HA 0.821 5.171 4.350 0.000 0.000 0.312 27 T C -0.622 174.087 174.700 0.015 0.000 1.227 27 T CA -0.249 61.825 62.100 -0.043 0.000 0.929 27 T CB 0.723 69.436 68.868 -0.258 0.000 1.986 27 T HN 0.202 nan 8.240 nan 0.000 0.579 28 V N 1.412 121.336 119.914 0.017 0.000 2.912 28 V HA 0.478 4.598 4.120 0.000 0.000 0.238 28 V C -1.043 175.096 176.094 0.076 0.000 1.859 28 V CA -0.795 61.562 62.300 0.094 0.000 0.800 28 V CB 1.517 33.380 31.823 0.068 0.000 1.233 28 V HN 1.038 nan 8.190 nan 0.000 0.523 29 R N 2.694 123.268 120.500 0.123 0.000 2.765 29 R HA 0.730 5.070 4.340 0.000 0.000 0.277 29 R C -0.235 176.084 176.300 0.031 0.000 1.028 29 R CA 0.174 56.309 56.100 0.058 0.000 0.860 29 R CB 1.602 31.896 30.300 -0.010 0.000 1.270 29 R HN 1.807 nan 8.270 nan 0.000 0.484 30 V N 0.221 120.144 119.914 0.016 0.000 2.910 30 V HA 0.019 4.139 4.120 0.000 0.000 0.182 30 V C 0.172 176.274 176.094 0.015 0.000 2.243 30 V CA 1.065 63.374 62.300 0.014 0.000 1.823 30 V CB -0.767 31.049 31.823 -0.011 0.000 1.081 30 V HN 1.272 nan 8.190 nan 0.000 0.515 31 S N 1.027 116.791 115.700 0.107 0.000 3.629 31 S HA 0.727 5.197 4.470 0.000 0.000 0.319 31 S C 0.209 175.089 174.600 0.467 0.000 1.149 31 S CA -0.197 58.215 58.200 0.353 0.000 1.099 31 S CB 1.190 64.551 63.200 0.269 0.000 1.433 31 S HN 1.354 nan 8.310 nan 0.000 0.736 32 Y N -1.207 119.083 120.300 -0.016 0.000 3.280 32 Y HA 0.541 5.091 4.550 0.000 0.000 0.195 32 Y C -0.601 175.304 175.900 0.009 0.000 0.916 32 Y CA -1.103 56.994 58.100 -0.005 0.000 1.655 32 Y CB -0.228 38.231 38.460 -0.003 0.000 1.472 32 Y HN 0.376 nan 8.280 nan 0.000 0.384 33 K N 1.928 122.289 120.400 -0.066 0.000 7.036 33 K HA -0.087 4.233 4.320 0.000 0.000 0.759 33 K C -1.339 175.251 176.600 -0.016 0.000 2.417 33 K CA 0.373 56.605 56.287 -0.092 0.000 1.750 33 K CB -0.885 31.594 32.500 -0.035 0.000 1.984 33 K HN 0.292 nan 8.250 nan 0.000 0.300 34 V N 4.206 124.099 119.914 -0.035 0.000 2.378 34 V HA 0.675 4.795 4.120 0.000 0.000 0.288 34 V C 0.465 176.552 176.094 -0.012 0.000 1.016 34 V CA -0.065 62.233 62.300 -0.003 0.000 0.840 34 V CB 1.571 33.399 31.823 0.009 0.000 0.994 34 V HN 0.896 nan 8.190 nan 0.000 0.431 35 K N 2.463 122.862 120.400 -0.002 0.000 4.085 35 K HA 0.292 4.612 4.320 0.000 0.000 0.515 35 K C 0.245 176.846 176.600 0.002 0.000 0.970 35 K CA -0.257 56.027 56.287 -0.004 0.000 0.835 35 K CB 0.484 32.977 32.500 -0.010 0.000 1.590 35 K HN 0.320 nan 8.250 nan 0.000 0.659 36 E N -0.334 119.867 120.200 0.001 0.000 3.049 36 E HA -0.340 4.010 4.350 0.000 0.000 0.272 36 E C 0.811 177.414 176.600 0.005 0.000 1.051 36 E CA 1.994 58.395 56.400 0.003 0.000 0.813 36 E CB -1.653 28.050 29.700 0.004 0.000 1.409 36 E HN 1.244 nan 8.360 nan 0.000 0.454 37 G N -0.190 108.613 108.800 0.006 0.000 2.253 37 G HA2 -0.355 3.605 3.960 0.000 0.000 0.251 37 G HA3 -0.355 3.605 3.960 0.000 0.000 0.251 37 G C -0.087 174.819 174.900 0.010 0.000 0.998 37 G CA 0.412 45.516 45.100 0.007 0.000 0.621 37 G HN 0.678 nan 8.290 nan 0.000 0.524 38 N N -0.190 118.517 118.700 0.011 0.000 2.361 38 N HA 0.485 5.225 4.740 0.000 0.000 0.302 38 N C 0.610 176.131 175.510 0.019 0.000 1.074 38 N CA -0.905 52.154 53.050 0.015 0.000 0.850 38 N CB 1.156 39.652 38.487 0.014 0.000 1.228 38 N HN 0.269 nan 8.380 nan 0.000 0.491 39 R N -0.305 120.209 120.500 0.025 0.000 2.328 39 R HA 0.027 4.367 4.340 0.000 0.000 0.206 39 R C 0.479 176.806 176.300 0.045 0.000 0.990 39 R CA 0.270 56.391 56.100 0.035 0.000 1.085 39 R CB -0.313 30.011 30.300 0.040 0.000 0.998 39 R HN 0.762 nan 8.270 nan 0.000 0.484 40 T N -1.842 112.734 114.554 0.035 0.000 2.923 40 T HA 0.510 4.860 4.350 0.000 0.000 0.281 40 T C -0.035 174.686 174.700 0.035 0.000 0.995 40 T CA -0.888 61.236 62.100 0.039 0.000 0.985 40 T CB 2.059 70.945 68.868 0.030 0.000 1.114 40 T HN 0.018 nan 8.240 nan 0.000 0.548 41 R N 0.723 121.247 120.500 0.040 0.000 7.779 41 R HA -0.070 4.270 4.340 0.000 0.000 0.256 41 R C -0.425 175.906 176.300 0.051 0.000 0.795 41 R CA 0.016 56.137 56.100 0.034 0.000 1.915 41 R CB -1.102 29.211 30.300 0.021 0.000 1.242 41 R HN 1.002 nan 8.270 nan 0.000 0.926 42 I N 0.608 121.205 120.570 0.046 0.000 3.838 42 I HA 0.194 4.364 4.170 0.000 0.000 0.320 42 I C 1.011 177.162 176.117 0.057 0.000 1.429 42 I CA -0.327 61.007 61.300 0.056 0.000 1.223 42 I CB 0.108 38.131 38.000 0.038 0.000 1.147 42 I HN 0.463 nan 8.210 nan 0.000 0.410 43 Q N 2.561 122.393 119.800 0.054 0.000 2.757 43 Q HA -0.113 4.227 4.340 0.000 0.000 0.366 43 Q C -0.759 175.295 176.000 0.090 0.000 1.083 43 Q CA 1.010 56.845 55.803 0.054 0.000 1.146 43 Q CB 0.455 29.221 28.738 0.048 0.000 1.060 43 Q HN 0.614 nan 8.270 nan 0.000 0.416 44 D N 2.898 123.342 120.400 0.072 0.000 2.506 44 D HA 0.421 5.061 4.640 0.000 0.000 0.272 44 D C -1.133 175.274 176.300 0.179 0.000 1.214 44 D CA -0.142 53.920 54.000 0.104 0.000 1.067 44 D CB 0.504 41.333 40.800 0.050 0.000 1.117 44 D HN 0.521 nan 8.370 nan 0.000 0.578 45 F N 0.424 120.404 119.950 0.050 0.000 2.959 45 F HA 0.173 4.700 4.527 0.000 0.000 0.379 45 F C -0.728 175.097 175.800 0.041 0.000 1.215 45 F CA -0.827 57.213 58.000 0.066 0.000 1.190 45 F CB 1.104 40.211 39.000 0.178 0.000 1.574 45 F HN 0.070 nan 8.300 nan 0.000 0.575 46 E N 3.290 123.397 120.200 -0.156 0.000 2.238 46 E HA 0.502 4.852 4.350 0.000 0.000 0.264 46 E C 0.018 176.576 176.600 -0.070 0.000 1.136 46 E CA 0.501 56.850 56.400 -0.086 0.000 0.929 46 E CB 0.216 29.837 29.700 -0.131 0.000 1.010 46 E HN 0.734 nan 8.360 nan 0.000 0.440 47 G N 2.848 111.705 108.800 0.095 0.000 2.600 47 G HA2 0.509 4.469 3.960 0.000 0.000 0.293 47 G HA3 0.509 4.469 3.960 0.000 0.000 0.293 47 G C -1.434 173.533 174.900 0.111 0.000 1.408 47 G CA -0.851 44.329 45.100 0.133 0.000 0.782 47 G HN 0.357 nan 8.290 nan 0.000 0.482 48 I N -0.111 120.512 120.570 0.089 0.000 2.607 48 I HA 0.500 4.670 4.170 0.000 0.000 0.305 48 I C 0.302 176.470 176.117 0.086 0.000 0.995 48 I CA -1.117 60.228 61.300 0.075 0.000 1.148 48 I CB 2.023 40.048 38.000 0.042 0.000 1.323 48 I HN 0.281 nan 8.210 nan 0.000 0.461 49 V N 6.534 126.523 119.914 0.125 0.000 2.339 49 V HA 0.213 4.333 4.120 0.000 0.000 0.261 49 V C 0.735 176.886 176.094 0.095 0.000 1.058 49 V CA 0.060 62.465 62.300 0.174 0.000 0.897 49 V CB 0.117 32.155 31.823 0.358 0.000 1.052 49 V HN 0.657 nan 8.190 nan 0.000 0.480 50 I N 5.995 126.567 120.570 0.004 0.000 2.353 50 I HA 0.168 4.338 4.170 0.000 0.000 0.248 50 I C 1.254 177.273 176.117 -0.164 0.000 1.119 50 I CA 1.027 62.266 61.300 -0.100 0.000 1.417 50 I CB -0.435 37.459 38.000 -0.178 0.000 1.078 50 I HN 0.799 nan 8.210 nan 0.000 0.421 51 R N 0.658 121.109 120.500 -0.082 0.000 2.664 51 R HA 0.405 4.745 4.340 0.000 0.000 0.260 51 R C -2.160 174.193 176.300 0.087 0.000 1.062 51 R CA -0.575 55.486 56.100 -0.065 0.000 0.902 51 R CB 0.831 30.983 30.300 -0.246 0.000 1.258 51 R HN 0.035 nan 8.270 nan 0.000 0.465 52 I N 4.355 124.972 120.570 0.079 0.000 2.411 52 I HA 0.387 4.557 4.170 0.000 0.000 0.284 52 I C -0.006 176.142 176.117 0.053 0.000 1.012 52 I CA -0.939 60.423 61.300 0.104 0.000 1.119 52 I CB 1.601 39.590 38.000 -0.019 0.000 1.261 52 I HN 0.451 nan 8.210 nan 0.000 0.448 53 R N 7.526 128.071 120.500 0.075 0.000 2.239 53 R HA 0.502 4.842 4.340 0.000 0.000 0.332 53 R C -0.872 175.453 176.300 0.041 0.000 0.988 53 R CA -0.562 55.569 56.100 0.052 0.000 0.859 53 R CB 0.878 31.214 30.300 0.060 0.000 1.148 53 R HN 0.628 nan 8.270 nan 0.000 0.482 54 R N 2.532 123.045 120.500 0.022 0.000 2.539 54 R HA 0.163 4.503 4.340 0.000 0.000 0.275 54 R C 0.178 176.488 176.300 0.017 0.000 1.077 54 R CA -0.183 55.926 56.100 0.015 0.000 1.097 54 R CB 0.455 30.755 30.300 -0.000 0.000 1.018 54 R HN 0.702 nan 8.270 nan 0.000 0.483 55 N N -0.249 118.462 118.700 0.019 0.000 2.381 55 N HA 0.087 4.827 4.740 0.000 0.000 0.248 55 N C 0.315 175.849 175.510 0.040 0.000 1.430 55 N CA 0.761 53.822 53.050 0.019 0.000 0.993 55 N CB 0.663 39.151 38.487 0.002 0.000 1.352 55 N HN 0.777 nan 8.380 nan 0.000 0.520 56 G N 0.947 109.779 108.800 0.053 0.000 5.452 56 G HA2 -0.340 3.620 3.960 0.000 0.000 0.310 56 G HA3 -0.340 3.620 3.960 0.000 0.000 0.310 56 G C 0.112 175.102 174.900 0.151 0.000 1.392 56 G CA 0.668 45.821 45.100 0.089 0.000 0.942 56 G HN 0.457 nan 8.290 nan 0.000 0.776 57 F N 2.657 122.570 119.950 -0.061 0.000 2.613 57 F HA 0.445 4.972 4.527 0.000 0.000 0.342 57 F C 1.613 177.319 175.800 -0.156 0.000 1.066 57 F CA 0.357 58.246 58.000 -0.186 0.000 1.002 57 F CB 0.995 39.894 39.000 -0.168 0.000 1.319 57 F HN 0.895 nan 8.300 nan 0.000 0.495 58 N N 0.230 118.063 118.700 -1.445 0.000 2.707 58 N HA -0.307 4.433 4.740 0.000 0.000 0.245 58 N C -0.081 175.244 175.510 -0.308 0.000 1.103 58 N CA 0.810 53.308 53.050 -0.921 0.000 0.882 58 N CB -2.263 35.772 38.487 -0.753 0.000 1.160 58 N HN 0.729 nan 8.380 nan 0.000 0.587 59 T N 0.631 115.091 114.554 -0.157 0.000 2.829 59 T HA 0.284 4.634 4.350 0.000 0.000 0.293 59 T C 0.817 175.577 174.700 0.099 0.000 0.970 59 T CA 0.518 62.617 62.100 -0.001 0.000 1.168 59 T CB 0.985 69.877 68.868 0.040 0.000 0.911 59 T HN 0.389 nan 8.240 nan 0.000 0.535 60 T N 2.538 117.166 114.554 0.124 0.000 2.884 60 T HA 0.783 5.133 4.350 0.000 0.000 0.277 60 T C -0.335 174.591 174.700 0.377 0.000 0.976 60 T CA -0.987 61.264 62.100 0.251 0.000 0.956 60 T CB 1.066 70.010 68.868 0.128 0.000 1.113 60 T HN 0.972 nan 8.240 nan 0.000 0.554 61 F N -1.488 118.526 119.950 0.108 0.000 2.693 61 F HA 0.698 5.225 4.527 0.000 0.000 0.309 61 F C -0.850 174.967 175.800 0.028 0.000 1.129 61 F CA -1.063 57.004 58.000 0.111 0.000 0.948 61 F CB 1.449 40.613 39.000 0.272 0.000 1.315 61 F HN 0.908 nan 8.300 nan 0.000 0.447 62 T N 0.378 114.831 114.554 -0.168 0.000 2.908 62 T HA 0.808 5.159 4.350 0.000 0.000 0.290 62 T C -0.933 173.595 174.700 -0.286 0.000 1.034 62 T CA -0.537 61.324 62.100 -0.398 0.000 1.010 62 T CB 1.619 70.335 68.868 -0.254 0.000 1.068 62 T HN 1.528 nan 8.240 nan 0.000 0.481 63 V N -0.405 119.274 119.914 -0.391 0.000 2.789 63 V HA 0.851 4.972 4.120 0.000 0.000 0.311 63 V C -0.621 175.436 176.094 -0.061 0.000 1.073 63 V CA -1.279 60.925 62.300 -0.158 0.000 0.921 63 V CB 1.791 33.552 31.823 -0.103 0.000 1.009 63 V HN 1.172 nan 8.190 nan 0.000 0.426 64 R N 2.310 122.840 120.500 0.049 0.000 2.483 64 R HA 0.730 5.071 4.340 0.000 0.000 0.303 64 R C -1.022 175.325 176.300 0.078 0.000 0.987 64 R CA -0.582 55.561 56.100 0.072 0.000 0.881 64 R CB 1.753 32.054 30.300 0.003 0.000 1.177 64 R HN 0.945 nan 8.270 nan 0.000 0.451 65 K N 2.244 122.693 120.400 0.083 0.000 2.444 65 K HA 0.434 4.754 4.320 0.000 0.000 0.252 65 K C -1.520 175.049 176.600 -0.051 0.000 0.993 65 K CA -0.699 55.572 56.287 -0.027 0.000 0.847 65 K CB 2.089 34.498 32.500 -0.151 0.000 1.340 65 K HN 0.248 nan 8.250 nan 0.000 0.446 66 V N 2.495 122.371 119.914 -0.063 0.000 2.304 66 V HA 0.261 4.382 4.120 0.000 0.000 0.262 66 V C -0.097 175.948 176.094 -0.081 0.000 1.061 66 V CA -0.692 61.580 62.300 -0.046 0.000 0.872 66 V CB 0.588 32.402 31.823 -0.016 0.000 1.077 66 V HN 0.742 nan 8.190 nan 0.000 0.480 67 S N 5.948 121.569 115.700 -0.132 0.000 3.517 67 S HA 0.401 4.871 4.470 0.000 0.000 0.284 67 S C 0.353 174.869 174.600 -0.139 0.000 1.260 67 S CA -0.001 58.034 58.200 -0.276 0.000 0.975 67 S CB -1.002 61.998 63.200 -0.333 0.000 1.540 67 S HN 0.749 nan 8.310 nan 0.000 0.506 68 Y N 0.930 121.199 120.300 -0.052 0.000 2.876 68 Y HA -0.423 4.127 4.550 0.000 0.000 0.467 68 Y C 1.876 177.757 175.900 -0.031 0.000 1.190 68 Y CA 0.458 58.535 58.100 -0.038 0.000 2.555 68 Y CB -1.663 36.777 38.460 -0.034 0.000 1.216 68 Y HN 0.547 nan 8.280 nan 0.000 0.627 69 G N 0.503 109.415 108.800 0.186 0.000 2.447 69 G HA2 0.188 4.148 3.960 0.000 0.000 0.211 69 G HA3 0.188 4.148 3.960 0.000 0.000 0.211 69 G C 0.076 175.006 174.900 0.050 0.000 1.184 69 G CA 0.726 45.875 45.100 0.081 0.000 0.813 69 G HN 0.223 nan 8.290 nan 0.000 0.540 70 V N 2.192 122.134 119.914 0.046 0.000 2.485 70 V HA 0.440 4.561 4.120 0.000 0.000 0.287 70 V C 1.166 177.260 176.094 0.001 0.000 1.022 70 V CA -0.108 62.203 62.300 0.018 0.000 1.067 70 V CB 0.599 32.430 31.823 0.014 0.000 0.967 70 V HN 0.288 nan 8.190 nan 0.000 0.479 71 G N 4.339 113.139 108.800 0.000 0.000 2.415 71 G HA2 0.507 4.467 3.960 0.000 0.000 0.269 71 G HA3 0.507 4.467 3.960 0.000 0.000 0.269 71 G C -0.761 174.141 174.900 0.003 0.000 1.209 71 G CA -0.206 44.891 45.100 -0.005 0.000 0.835 71 G HN 0.590 nan 8.290 nan 0.000 0.534 72 V N 1.950 121.876 119.914 0.019 0.000 2.962 72 V HA 0.587 4.707 4.120 0.000 0.000 0.313 72 V C -0.503 175.654 176.094 0.106 0.000 1.099 72 V CA -0.846 61.489 62.300 0.058 0.000 0.971 72 V CB 2.158 34.035 31.823 0.090 0.000 1.028 72 V HN 0.984 nan 8.190 nan 0.000 0.430 73 E N 3.371 123.585 120.200 0.023 0.000 2.293 73 E HA 0.694 5.044 4.350 0.000 0.000 0.270 73 E C -1.367 175.057 176.600 -0.294 0.000 0.879 73 E CA -1.138 55.207 56.400 -0.092 0.000 0.756 73 E CB 2.851 32.495 29.700 -0.093 0.000 1.208 73 E HN 0.367 nan 8.360 nan 0.000 0.428 74 R N 1.875 121.991 120.500 -0.639 0.000 2.732 74 R HA 0.571 4.911 4.340 0.000 0.000 0.278 74 R C -0.495 175.214 176.300 -0.984 0.000 0.976 74 R CA -0.933 54.581 56.100 -0.976 0.000 0.963 74 R CB 1.674 30.905 30.300 -1.782 0.000 1.150 74 R HN 0.626 nan 8.270 nan 0.000 0.478 75 I N 3.078 123.153 120.570 -0.824 0.000 2.420 75 I HA 0.312 4.482 4.170 0.000 0.000 0.282 75 I C -0.678 175.202 176.117 -0.396 0.000 1.019 75 I CA -0.290 60.679 61.300 -0.552 0.000 1.130 75 I CB 0.840 38.684 38.000 -0.258 0.000 1.262 75 I HN 0.300 nan 8.210 nan 0.000 0.454 76 F N 6.853 126.596 119.950 -0.346 0.000 2.404 76 F HA 0.340 4.867 4.527 0.000 0.000 0.354 76 F C -1.541 174.347 175.800 0.147 0.000 1.122 76 F CA -1.988 55.916 58.000 -0.161 0.000 1.080 76 F CB 1.508 40.291 39.000 -0.362 0.000 1.131 76 F HN 0.294 nan 8.300 nan 0.000 0.471 77 P HA -0.113 nan 4.420 nan 0.000 0.228 77 P C 0.928 178.446 177.300 0.364 0.000 1.151 77 P CA 0.994 64.228 63.100 0.224 0.000 0.770 77 P CB 0.287 32.051 31.700 0.106 0.000 0.786 78 L N -3.576 117.903 121.223 0.427 0.000 4.696 78 L HA -0.252 4.088 4.340 0.000 0.000 0.425 78 L C -1.027 175.816 176.870 -0.045 0.000 1.115 78 L CA 0.665 55.667 54.840 0.271 0.000 0.996 78 L CB -1.464 40.763 42.059 0.281 0.000 2.077 78 L HN 0.285 nan 8.230 nan 0.000 0.792 79 H N -2.094 117.021 119.070 0.076 0.000 2.947 79 H HA 0.616 5.173 4.556 0.000 0.000 0.354 79 H C 0.235 175.569 175.328 0.010 0.000 1.085 79 H CA 0.416 56.519 56.048 0.091 0.000 1.253 79 H CB 1.865 31.780 29.762 0.255 0.000 1.757 79 H HN 0.178 nan 8.280 nan 0.000 0.523 80 S N 2.003 117.737 115.700 0.056 0.000 4.156 80 S HA -0.146 4.325 4.470 0.000 0.000 0.623 80 S C -2.140 172.364 174.600 -0.160 0.000 1.869 80 S CA 0.222 58.409 58.200 -0.021 0.000 4.246 80 S CB -1.825 61.386 63.200 0.018 0.000 0.202 80 S HN 0.623 nan 8.310 nan 0.000 0.460 81 P HA 0.413 nan 4.420 nan 0.000 0.257 81 P C -1.028 175.957 177.300 -0.526 0.000 1.359 81 P CA 0.712 63.521 63.100 -0.484 0.000 1.239 81 P CB -0.541 30.606 31.700 -0.921 0.000 1.549 82 L N 2.781 123.845 121.223 -0.265 0.000 2.332 82 L HA 0.121 4.461 4.340 0.000 0.000 0.266 82 L C 1.484 178.284 176.870 -0.116 0.000 1.466 82 L CA 0.012 54.730 54.840 -0.204 0.000 0.697 82 L CB -0.766 41.150 42.059 -0.239 0.000 0.904 82 L HN 0.133 nan 8.230 nan 0.000 0.530 83 I N -1.152 119.374 120.570 -0.073 0.000 2.237 83 I HA -0.380 3.791 4.170 0.000 0.000 0.245 83 I C 1.057 177.145 176.117 -0.048 0.000 1.013 83 I CA 2.290 63.563 61.300 -0.046 0.000 1.298 83 I CB -0.185 37.801 38.000 -0.022 0.000 0.995 83 I HN 0.732 nan 8.210 nan 0.000 0.422 84 Q N 0.932 120.700 119.800 -0.053 0.000 3.232 84 Q HA 0.508 4.848 4.340 0.000 0.000 0.348 84 Q C -0.257 175.702 176.000 -0.068 0.000 0.877 84 Q CA -1.024 54.748 55.803 -0.051 0.000 0.835 84 Q CB 1.250 29.969 28.738 -0.032 0.000 1.450 84 Q HN 0.235 nan 8.270 nan 0.000 0.471 85 K N 0.226 120.589 120.400 -0.062 0.000 3.361 85 K HA 0.279 4.599 4.320 0.000 0.000 0.150 85 K C -1.034 175.516 176.600 -0.082 0.000 0.968 85 K CA -0.131 56.107 56.287 -0.082 0.000 0.987 85 K CB 0.628 33.063 32.500 -0.108 0.000 0.646 85 K HN 0.748 nan 8.250 nan 0.000 0.392 86 I N 2.950 123.492 120.570 -0.048 0.000 2.919 86 I HA -0.130 4.040 4.170 0.000 0.000 0.303 86 I C -0.001 176.090 176.117 -0.044 0.000 1.221 86 I CA 0.885 62.164 61.300 -0.035 0.000 1.444 86 I CB 0.340 38.330 38.000 -0.016 0.000 1.331 86 I HN 0.387 nan 8.210 nan 0.000 0.572 87 D N 7.379 127.757 120.400 -0.036 0.000 2.181 87 D HA 0.284 4.925 4.640 0.000 0.000 0.248 87 D C 0.388 176.687 176.300 -0.003 0.000 1.020 87 D CA -0.439 53.542 54.000 -0.031 0.000 0.891 87 D CB 1.741 42.533 40.800 -0.012 0.000 1.187 87 D HN 0.461 nan 8.370 nan 0.000 0.443 88 I N 0.491 121.065 120.570 0.007 0.000 5.336 88 I HA 0.083 4.253 4.170 0.000 0.000 0.226 88 I C 0.449 176.578 176.117 0.020 0.000 0.934 88 I CA -0.471 60.837 61.300 0.013 0.000 1.596 88 I CB -0.155 37.854 38.000 0.016 0.000 1.414 88 I HN 0.150 nan 8.210 nan 0.000 0.450 89 V N 1.952 121.881 119.914 0.026 0.000 2.384 89 V HA 0.247 4.367 4.120 0.000 0.000 0.287 89 V C -0.633 175.485 176.094 0.041 0.000 1.020 89 V CA -0.685 61.633 62.300 0.030 0.000 0.850 89 V CB 1.045 32.884 31.823 0.026 0.000 0.987 89 V HN 0.364 nan 8.190 nan 0.000 0.436 90 Q N 5.529 125.356 119.800 0.045 0.000 2.294 90 Q HA 0.670 5.010 4.340 0.000 0.000 0.257 90 Q C -0.317 175.713 176.000 0.050 0.000 0.955 90 Q CA -0.318 55.519 55.803 0.057 0.000 0.936 90 Q CB 1.551 30.324 28.738 0.058 0.000 1.188 90 Q HN 0.748 nan 8.270 nan 0.000 0.420 91 R N 0.423 120.957 120.500 0.056 0.000 3.780 91 R HA 0.529 4.870 4.340 0.000 0.000 0.170 91 R C 0.698 177.033 176.300 0.058 0.000 0.814 91 R CA -0.531 55.599 56.100 0.050 0.000 0.602 91 R CB -0.535 29.792 30.300 0.044 0.000 1.379 91 R HN 0.633 nan 8.270 nan 0.000 0.356 92 G N 0.580 109.416 108.800 0.059 0.000 2.451 92 G HA2 -0.462 3.498 3.960 0.000 0.000 0.253 92 G HA3 -0.462 3.498 3.960 0.000 0.000 0.253 92 G C 0.803 175.745 174.900 0.070 0.000 1.033 92 G CA 2.132 47.276 45.100 0.074 0.000 0.633 92 G HN 0.739 nan 8.290 nan 0.000 0.537 93 R N -1.288 119.245 120.500 0.055 0.000 2.299 93 R HA -0.206 4.134 4.340 0.000 0.000 0.153 93 R C 1.187 177.514 176.300 0.045 0.000 0.885 93 R CA 2.831 58.956 56.100 0.043 0.000 1.883 93 R CB -1.962 28.361 30.300 0.037 0.000 0.864 93 R HN 2.539 nan 8.270 nan 0.000 0.666 94 A N 0.754 123.611 122.820 0.062 0.000 1.786 94 A HA -0.206 4.114 4.320 0.000 0.000 0.237 94 A C 0.680 178.278 177.584 0.022 0.000 1.309 94 A CA 1.120 53.195 52.037 0.064 0.000 0.713 94 A CB -0.566 18.479 19.000 0.076 0.000 1.194 94 A HN 0.480 nan 8.150 nan 0.000 0.252 95 R N 0.466 120.961 120.500 -0.008 0.000 2.357 95 R HA -0.070 4.271 4.340 0.000 0.000 0.202 95 R C 1.008 177.284 176.300 -0.040 0.000 1.047 95 R CA 1.604 57.687 56.100 -0.030 0.000 1.034 95 R CB -0.447 29.822 30.300 -0.050 0.000 0.875 95 R HN 0.951 nan 8.270 nan 0.000 0.473 96 R N -3.258 117.222 120.500 -0.034 0.000 2.764 96 R HA 0.642 4.982 4.340 0.000 0.000 0.270 96 R C 0.084 176.389 176.300 0.007 0.000 1.014 96 R CA -0.297 55.788 56.100 -0.026 0.000 0.904 96 R CB 0.791 31.053 30.300 -0.062 0.000 1.236 96 R HN -0.192 nan 8.270 nan 0.000 0.466 97 A N 1.792 124.620 122.820 0.014 0.000 2.213 97 A HA 0.019 4.339 4.320 0.000 0.000 0.192 97 A C 0.020 177.618 177.584 0.024 0.000 1.296 97 A CA 0.965 53.014 52.037 0.021 0.000 0.703 97 A CB -0.610 18.406 19.000 0.025 0.000 0.941 97 A HN 0.565 nan 8.150 nan 0.000 0.517 98 K N 0.290 120.713 120.400 0.038 0.000 2.416 98 K HA 0.357 4.678 4.320 0.000 0.000 0.283 98 K C -0.951 175.673 176.600 0.041 0.000 1.037 98 K CA 0.302 56.574 56.287 -0.024 0.000 0.995 98 K CB 0.324 32.923 32.500 0.165 0.000 0.938 98 K HN 0.421 nan 8.250 nan 0.000 0.475 99 L N 1.365 122.560 121.223 -0.046 0.000 2.594 99 L HA 0.347 4.688 4.340 0.000 0.000 0.245 99 L C -0.727 176.301 176.870 0.263 0.000 1.460 99 L CA -0.394 54.604 54.840 0.263 0.000 0.865 99 L CB -0.255 42.032 42.059 0.381 0.000 1.131 99 L HN 0.453 nan 8.230 nan 0.000 0.506 100 Y N -0.143 120.287 120.300 0.217 0.000 2.583 100 Y HA 0.058 4.608 4.550 0.000 0.000 0.293 100 Y C 1.898 177.864 175.900 0.110 0.000 1.157 100 Y CA -0.308 57.859 58.100 0.112 0.000 1.315 100 Y CB -0.830 37.674 38.460 0.073 0.000 1.021 100 Y HN 0.597 nan 8.280 nan 0.000 0.536 101 F N 0.655 120.714 119.950 0.182 0.000 2.605 101 F HA -0.093 4.434 4.527 0.000 0.000 0.296 101 F C 1.298 177.142 175.800 0.073 0.000 1.146 101 F CA 0.028 58.091 58.000 0.105 0.000 1.478 101 F CB -1.372 37.676 39.000 0.080 0.000 1.107 101 F HN 0.183 nan 8.300 nan 0.000 0.600 102 I N -2.111 118.145 120.570 -0.522 0.000 3.462 102 I HA 0.127 4.297 4.170 0.000 0.000 0.290 102 I C 2.274 178.273 176.117 -0.198 0.000 1.236 102 I CA -0.089 60.894 61.300 -0.527 0.000 1.418 102 I CB -0.517 37.183 38.000 -0.501 0.000 1.102 102 I HN -0.030 nan 8.210 nan 0.000 0.441 103 R N 2.172 122.624 120.500 -0.080 0.000 2.177 103 R HA -0.152 4.189 4.340 0.000 0.000 0.221 103 R C 2.071 178.356 176.300 -0.024 0.000 1.110 103 R CA 2.196 58.282 56.100 -0.022 0.000 0.875 103 R CB -0.992 29.330 30.300 0.035 0.000 0.810 103 R HN 0.396 nan 8.270 nan 0.000 0.437 104 N N 0.778 119.478 118.700 0.000 0.000 2.111 104 N HA -0.202 4.538 4.740 0.000 0.000 0.197 104 N C 0.524 176.029 175.510 -0.008 0.000 1.011 104 N CA 1.323 54.376 53.050 0.004 0.000 0.880 104 N CB -0.186 38.315 38.487 0.022 0.000 1.031 104 N HN 0.229 nan 8.380 nan 0.000 0.444 105 L N 1.260 122.468 121.223 -0.026 0.000 2.384 105 L HA 0.249 4.589 4.340 0.000 0.000 0.261 105 L C -0.317 176.511 176.870 -0.070 0.000 1.024 105 L CA -0.474 54.347 54.840 -0.031 0.000 0.899 105 L CB 1.301 43.358 42.059 -0.003 0.000 1.243 105 L HN -0.028 nan 8.230 nan 0.000 0.449 106 S N 1.095 116.762 115.700 -0.054 0.000 2.549 106 S HA 0.895 5.365 4.470 0.000 0.000 0.297 106 S C -0.622 173.956 174.600 -0.036 0.000 1.115 106 S CA -0.468 57.696 58.200 -0.061 0.000 1.059 106 S CB 2.633 65.802 63.200 -0.052 0.000 1.046 106 S HN 0.722 nan 8.310 nan 0.000 0.506 107 D N 1.859 122.238 120.400 -0.035 0.000 5.063 107 D HA -0.105 4.535 4.640 0.000 0.000 0.376 107 D C 0.712 177.004 176.300 -0.015 0.000 1.794 107 D CA -0.425 53.564 54.000 -0.019 0.000 1.035 107 D CB -0.488 40.306 40.800 -0.011 0.000 1.475 107 D HN 0.630 nan 8.370 nan 0.000 0.651 108 R N 1.063 121.560 120.500 -0.006 0.000 2.210 108 R HA 0.186 4.526 4.340 0.000 0.000 0.203 108 R C 1.584 177.887 176.300 0.005 0.000 1.010 108 R CA 1.138 57.239 56.100 0.000 0.000 1.008 108 R CB -0.143 30.159 30.300 0.004 0.000 0.923 108 R HN 0.318 nan 8.270 nan 0.000 0.469 109 E N 1.225 121.427 120.200 0.004 0.000 2.118 109 E HA -0.164 4.186 4.350 0.000 0.000 0.195 109 E C 1.900 178.508 176.600 0.013 0.000 0.992 109 E CA 1.435 57.845 56.400 0.016 0.000 0.804 109 E CB -0.136 29.575 29.700 0.018 0.000 0.741 109 E HN 0.405 nan 8.360 nan 0.000 0.458 110 I N 1.336 121.894 120.570 -0.021 0.000 2.151 110 I HA -0.315 3.855 4.170 0.000 0.000 0.243 110 I C 2.495 178.615 176.117 0.005 0.000 1.080 110 I CA 1.544 62.820 61.300 -0.040 0.000 1.339 110 I CB -0.279 37.680 38.000 -0.069 0.000 1.039 110 I HN 0.124 nan 8.210 nan 0.000 0.409 111 R N 1.576 122.082 120.500 0.009 0.000 2.313 111 R HA -0.046 4.294 4.340 0.000 0.000 0.199 111 R C 1.827 178.146 176.300 0.032 0.000 0.958 111 R CA 0.499 56.612 56.100 0.021 0.000 1.047 111 R CB -0.238 30.071 30.300 0.015 0.000 0.955 111 R HN 0.419 nan 8.270 nan 0.000 0.481 112 R N 0.153 120.676 120.500 0.039 0.000 2.254 112 R HA 0.234 4.574 4.340 0.000 0.000 0.193 112 R C 1.211 177.550 176.300 0.065 0.000 0.929 112 R CA 0.200 56.327 56.100 0.044 0.000 1.038 112 R CB 0.046 30.370 30.300 0.040 0.000 1.009 112 R HN 0.099 nan 8.270 nan 0.000 0.512 113 K N 0.777 121.230 120.400 0.090 0.000 2.166 113 K HA 0.214 4.534 4.320 0.000 0.000 0.201 113 K C 0.292 176.972 176.600 0.133 0.000 1.052 113 K CA 0.544 56.918 56.287 0.146 0.000 0.969 113 K CB 0.338 32.991 32.500 0.256 0.000 0.761 113 K HN 0.092 nan 8.250 nan 0.000 0.459 114 L N 2.369 123.651 121.223 0.100 0.000 2.556 114 L HA 0.246 4.586 4.340 0.000 0.000 0.245 114 L C 0.943 177.848 176.870 0.058 0.000 1.174 114 L CA -0.475 54.414 54.840 0.083 0.000 1.117 114 L CB 0.209 42.310 42.059 0.071 0.000 1.409 114 L HN 0.098 nan 8.230 nan 0.000 0.411 115 R N 2.156 122.689 120.500 0.054 0.000 2.053 115 R HA 0.384 4.724 4.340 0.000 0.000 0.174 115 R C 0.318 176.640 176.300 0.038 0.000 0.971 115 R CA 0.735 56.859 56.100 0.040 0.000 1.242 115 R CB -0.009 30.312 30.300 0.036 0.000 0.679 115 R HN 0.500 nan 8.270 nan 0.000 0.567 116 A N 0.464 123.305 122.820 0.035 0.000 2.530 116 A HA 0.184 4.505 4.320 0.000 0.000 0.297 116 A C -1.644 175.958 177.584 0.030 0.000 1.059 116 A CA -0.685 51.371 52.037 0.033 0.000 0.782 116 A CB 1.153 20.170 19.000 0.028 0.000 1.301 116 A HN 0.344 nan 8.150 nan 0.000 0.394 117 D N 2.426 122.846 120.400 0.033 0.000 2.470 117 D HA 0.171 4.812 4.640 0.000 0.000 0.226 117 D C 1.373 177.688 176.300 0.025 0.000 1.196 117 D CA -0.091 53.926 54.000 0.029 0.000 0.979 117 D CB 0.255 41.074 40.800 0.032 0.000 1.059 117 D HN 0.562 nan 8.370 nan 0.000 0.515 118 R N 2.394 122.907 120.500 0.021 0.000 2.097 118 R HA -0.203 4.137 4.340 0.000 0.000 0.236 118 R C 2.049 178.359 176.300 0.017 0.000 1.135 118 R CA 1.395 57.506 56.100 0.018 0.000 0.934 118 R CB -0.126 30.183 30.300 0.015 0.000 0.846 118 R HN 0.357 nan 8.270 nan 0.000 0.431 119 K N 0.572 120.981 120.400 0.015 0.000 2.108 119 K HA -0.279 4.042 4.320 0.000 0.000 0.219 119 K C 2.006 178.615 176.600 0.015 0.000 1.054 119 K CA 2.172 58.468 56.287 0.014 0.000 0.945 119 K CB -0.055 32.453 32.500 0.013 0.000 0.728 119 K HN 0.200 nan 8.250 nan 0.000 0.462 120 R N -0.507 120.004 120.500 0.019 0.000 2.223 120 R HA 0.067 4.407 4.340 0.000 0.000 0.198 120 R C 2.257 178.571 176.300 0.023 0.000 0.984 120 R CA 0.131 56.244 56.100 0.021 0.000 1.018 120 R CB -0.013 30.302 30.300 0.026 0.000 0.945 120 R HN 0.227 nan 8.270 nan 0.000 0.479 121 I N 2.156 122.740 120.570 0.023 0.000 2.142 121 I HA -0.264 3.906 4.170 0.000 0.000 0.240 121 I C 1.407 177.534 176.117 0.018 0.000 1.078 121 I CA 1.781 63.094 61.300 0.022 0.000 1.343 121 I CB -0.591 37.422 38.000 0.021 0.000 1.046 121 I HN 0.146 nan 8.210 nan 0.000 0.405 122 D N 0.303 120.713 120.400 0.015 0.000 2.084 122 D HA -0.226 4.415 4.640 0.000 0.000 0.196 122 D C 2.058 178.365 176.300 0.012 0.000 0.985 122 D CA 1.292 55.300 54.000 0.013 0.000 0.826 122 D CB -0.474 40.333 40.800 0.011 0.000 0.978 122 D HN 0.578 nan 8.370 nan 0.000 0.456 123 Q N 0.758 120.565 119.800 0.012 0.000 2.449 123 Q HA -0.200 4.140 4.340 0.000 0.000 0.214 123 Q C 0.486 176.493 176.000 0.011 0.000 0.986 123 Q CA 1.510 57.320 55.803 0.011 0.000 0.893 123 Q CB -0.189 28.555 28.738 0.010 0.000 0.940 123 Q HN 0.202 nan 8.270 nan 0.000 0.477 124 D N -0.001 120.407 120.400 0.014 0.000 2.262 124 D HA 0.020 4.660 4.640 0.000 0.000 0.212 124 D C 1.722 178.029 176.300 0.012 0.000 0.964 124 D CA 0.230 54.239 54.000 0.014 0.000 0.875 124 D CB 0.178 40.989 40.800 0.019 0.000 0.996 124 D HN 0.092 nan 8.370 nan 0.000 0.497 125 R N 0.715 121.221 120.500 0.011 0.000 2.148 125 R HA 0.169 4.509 4.340 0.000 0.000 0.223 125 R C 1.561 177.865 176.300 0.008 0.000 1.088 125 R CA 0.644 56.750 56.100 0.010 0.000 0.985 125 R CB -0.458 29.847 30.300 0.010 0.000 0.880 125 R HN 0.123 nan 8.270 nan 0.000 0.451 126 A N 0.463 123.287 122.820 0.008 0.000 2.251 126 A HA 0.271 4.591 4.320 0.000 0.000 0.209 126 A C 1.397 178.985 177.584 0.006 0.000 1.187 126 A CA 0.589 52.630 52.037 0.006 0.000 0.823 126 A CB 0.057 19.061 19.000 0.006 0.000 0.846 126 A HN 0.179 nan 8.150 nan 0.000 0.486 127 A N 0.755 123.578 122.820 0.007 0.000 2.579 127 A HA 0.373 4.693 4.320 0.000 0.000 0.273 127 A C 0.778 178.365 177.584 0.005 0.000 1.363 127 A CA 0.279 52.319 52.037 0.006 0.000 0.953 127 A CB -0.574 18.431 19.000 0.007 0.000 1.034 127 A HN 0.464 nan 8.150 nan 0.000 0.536 128 E N -0.523 119.680 120.200 0.004 0.000 2.416 128 E HA 0.018 4.368 4.350 0.000 0.000 0.189 128 E C 0.783 177.384 176.600 0.003 0.000 1.091 128 E CA -0.195 56.208 56.400 0.004 0.000 0.889 128 E CB -0.456 29.247 29.700 0.004 0.000 1.015 128 E HN 0.276 nan 8.360 nan 0.000 0.479 129 R N 2.218 122.719 120.500 0.002 0.000 3.097 129 R HA 0.186 4.527 4.340 0.000 0.000 0.212 129 R C -0.520 175.780 176.300 0.001 0.000 1.651 129 R CA 0.179 56.280 56.100 0.002 0.000 1.134 129 R CB -1.043 29.258 30.300 0.001 0.000 1.241 129 R HN 0.192 nan 8.270 nan 0.000 0.640 130 A N 2.666 125.486 122.820 0.001 0.000 3.253 130 A HA 0.612 4.933 4.320 0.000 0.000 0.290 130 A C -0.061 177.523 177.584 0.001 0.000 0.950 130 A CA -0.188 51.850 52.037 0.001 0.000 0.986 130 A CB 0.206 19.207 19.000 0.001 0.000 1.104 130 A HN 0.632 nan 8.150 nan 0.000 0.481 131 A N 0.573 123.393 122.820 0.000 0.000 2.462 131 A HA 0.495 4.816 4.320 0.000 0.000 0.243 131 A C 0.687 178.271 177.584 0.000 0.000 1.076 131 A CA 0.014 52.051 52.037 0.000 0.000 0.773 131 A CB 0.175 19.175 19.000 0.000 0.000 1.010 131 A HN 0.516 nan 8.150 nan 0.000 0.493 132 K N 0.935 121.335 120.400 0.000 0.000 2.498 132 K HA 0.087 4.407 4.320 0.000 0.000 0.207 132 K C 0.428 177.028 176.600 -0.000 0.000 1.033 132 K CA 0.091 56.378 56.287 -0.000 0.000 1.138 132 K CB 0.470 32.971 32.500 0.000 0.000 0.860 132 K HN 0.847 nan 8.250 nan 0.000 0.490 133 E N 1.910 122.110 120.200 -0.000 0.000 2.357 133 E HA -0.074 4.276 4.350 0.000 0.000 0.194 133 E C -0.230 176.369 176.600 -0.000 0.000 1.177 133 E CA 0.070 56.470 56.400 -0.000 0.000 0.998 133 E CB 0.123 29.823 29.700 -0.000 0.000 1.106 133 E HN 0.136 nan 8.360 nan 0.000 0.470 134 E N -0.858 119.342 120.200 -0.001 0.000 2.280 134 E HA 0.413 4.763 4.350 0.000 0.000 0.264 134 E C 0.243 176.843 176.600 -0.001 0.000 1.064 134 E CA 0.698 57.097 56.400 -0.001 0.000 0.900 134 E CB 0.981 30.680 29.700 -0.001 0.000 1.123 134 E HN 0.127 nan 8.360 nan 0.000 0.418 135 A N 2.150 124.969 122.820 -0.001 0.000 3.153 135 A HA -0.276 4.045 4.320 0.000 0.000 0.265 135 A C 1.159 178.742 177.584 -0.001 0.000 1.212 135 A CA 1.920 53.957 52.037 -0.001 0.000 1.018 135 A CB -1.961 17.039 19.000 -0.001 0.000 1.130 135 A HN 0.447 nan 8.150 nan 0.000 0.873 136 Q N -1.258 118.542 119.800 -0.001 0.000 2.140 136 Q HA 0.376 4.717 4.340 0.000 0.000 0.227 136 Q C 0.237 176.236 176.000 -0.001 0.000 0.798 136 Q CA 0.845 56.647 55.803 -0.001 0.000 0.987 136 Q CB 0.514 29.252 28.738 -0.000 0.000 1.161 136 Q HN 0.585 nan 8.270 nan 0.000 0.480 137 K N -0.276 120.124 120.400 -0.001 0.000 3.394 137 K HA 0.679 4.999 4.320 0.000 0.000 0.166 137 K C -1.473 175.127 176.600 -0.001 0.000 1.063 137 K CA 0.141 56.427 56.287 -0.001 0.000 0.764 137 K CB 1.305 33.805 32.500 -0.001 0.000 0.870 137 K HN 0.093 nan 8.250 nan 0.000 0.556 138 A N 0.000 122.819 122.820 -0.001 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486