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 2j3w_1_A DATA FIRST_RESID -1 DATA SEQUENCE LEMSGSFYFV IVGHHDNPVF EMEFLPPGKA ESKDDHRHLN QFIAHAALDL DATA SEQUENCE VDENMWLSNN MYLKTVDKFN EWFVSAFVTA GHMRFIMLHD VRQEDGIKNF DATA SEQUENCE FTDVYDLYIK FAMNPFYEPN SPIRSSAFDR KVQFLGKKHL LS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.870 176.870 0.000 0.000 1.165 -1 L CA 0.000 54.840 54.840 0.000 0.000 0.813 -1 L CB 0.000 42.059 42.059 0.001 0.000 0.961 0 E N 1.602 121.803 120.200 0.003 0.000 2.390 0 E HA 0.615 4.965 4.350 -0.000 0.000 0.261 0 E C -0.622 175.981 176.600 0.005 0.000 1.076 0 E CA -0.019 56.383 56.400 0.004 0.000 0.905 0 E CB 1.064 30.769 29.700 0.007 0.000 0.984 0 E HN 0.520 nan 8.360 nan 0.000 0.427 1 M N 2.752 122.355 119.600 0.005 0.000 1.999 1 M HA 0.247 4.727 4.480 -0.000 0.000 0.299 1 M C -0.042 176.266 176.300 0.013 0.000 0.900 1 M CA -0.680 54.622 55.300 0.004 0.000 0.904 1 M CB 1.737 34.331 32.600 -0.010 0.000 1.477 1 M HN 0.641 nan 8.290 nan 0.000 0.403 2 S N 1.628 117.346 115.700 0.029 0.000 2.572 2 S HA 0.507 4.977 4.470 -0.000 0.000 0.279 2 S C 0.594 175.227 174.600 0.056 0.000 1.341 2 S CA -0.445 57.788 58.200 0.055 0.000 1.043 2 S CB 1.000 64.245 63.200 0.075 0.000 0.887 2 S HN 0.741 nan 8.310 nan 0.000 0.516 3 G N 1.603 110.443 108.800 0.067 0.000 2.606 3 G HA2 0.467 4.427 3.960 -0.000 0.000 0.252 3 G HA3 0.467 4.427 3.960 -0.000 0.000 0.252 3 G C -0.400 174.492 174.900 -0.013 0.000 1.206 3 G CA -0.703 44.379 45.100 -0.031 0.000 0.861 3 G HN 0.808 nan 8.290 nan 0.000 0.561 4 S N -1.026 114.595 115.700 -0.132 0.000 2.638 4 S HA 0.773 5.242 4.470 -0.000 0.000 0.298 4 S C -1.219 173.335 174.600 -0.077 0.000 1.111 4 S CA -0.227 58.039 58.200 0.110 0.000 1.027 4 S CB 1.217 64.556 63.200 0.232 0.000 1.064 4 S HN 0.385 nan 8.310 nan 0.000 0.525 5 F N 1.071 121.276 119.950 0.425 0.000 2.581 5 F HA 0.417 4.944 4.527 -0.000 0.000 0.311 5 F C -0.918 175.076 175.800 0.324 0.000 1.113 5 F CA -0.855 57.338 58.000 0.322 0.000 0.935 5 F CB 1.320 40.384 39.000 0.107 0.000 1.232 5 F HN 0.577 nan 8.300 nan 0.000 0.445 6 Y N 4.372 124.774 120.300 0.170 0.000 2.363 6 Y HA 0.584 5.134 4.550 -0.000 0.000 0.325 6 Y C -1.888 174.136 175.900 0.207 0.000 0.984 6 Y CA -1.485 56.662 58.100 0.078 0.000 1.248 6 Y CB 0.938 39.261 38.460 -0.229 0.000 1.116 6 Y HN 0.517 nan 8.280 nan 0.000 0.470 7 F N 7.219 126.991 119.950 -0.297 0.000 2.458 7 F HA 0.740 5.267 4.527 -0.000 0.000 0.336 7 F C -1.830 173.811 175.800 -0.266 0.000 1.114 7 F CA -0.999 56.950 58.000 -0.084 0.000 0.987 7 F CB 1.234 40.380 39.000 0.242 0.000 1.130 7 F HN 0.315 nan 8.300 nan 0.000 0.458 8 V N 7.702 127.138 119.914 -0.795 0.000 2.888 8 V HA 0.564 4.684 4.120 -0.000 0.000 0.309 8 V C -1.212 174.458 176.094 -0.707 0.000 1.114 8 V CA -0.759 61.091 62.300 -0.751 0.000 0.940 8 V CB 2.252 33.881 31.823 -0.324 0.000 1.021 8 V HN 0.697 nan 8.190 nan 0.000 0.426 9 I N 6.199 126.453 120.570 -0.528 0.000 2.339 9 I HA 0.508 4.678 4.170 -0.000 0.000 0.290 9 I C -0.588 175.481 176.117 -0.081 0.000 0.994 9 I CA -0.773 60.356 61.300 -0.285 0.000 1.191 9 I CB 1.816 39.644 38.000 -0.286 0.000 1.343 9 I HN 0.312 nan 8.210 nan 0.000 0.458 10 V N 5.415 125.331 119.914 0.004 0.000 2.435 10 V HA 0.561 4.681 4.120 -0.000 0.000 0.290 10 V C 0.762 176.876 176.094 0.032 0.000 1.030 10 V CA -0.567 61.748 62.300 0.025 0.000 0.881 10 V CB 1.467 33.309 31.823 0.032 0.000 0.983 10 V HN 0.878 nan 8.190 nan 0.000 0.445 11 G N 1.006 109.823 108.800 0.029 0.000 2.580 11 G HA2 0.274 4.234 3.960 -0.000 0.000 0.278 11 G HA3 0.274 4.234 3.960 -0.000 0.000 0.278 11 G C 0.546 175.462 174.900 0.027 0.000 1.212 11 G CA -0.297 44.791 45.100 -0.021 0.000 0.939 11 G HN 0.902 nan 8.290 nan 0.000 0.513 12 H N -0.986 118.017 119.070 -0.113 0.000 2.460 12 H HA -0.104 4.452 4.556 -0.000 0.000 0.297 12 H C 0.839 176.061 175.328 -0.178 0.000 1.103 12 H CA 0.995 56.935 56.048 -0.181 0.000 1.292 12 H CB 0.284 29.875 29.762 -0.285 0.000 1.376 12 H HN 0.355 nan 8.280 nan 0.000 0.531 13 H N 0.385 119.568 119.070 0.190 0.000 2.524 13 H HA 0.053 4.609 4.556 -0.000 0.000 0.299 13 H C 0.055 175.458 175.328 0.125 0.000 1.074 13 H CA -0.122 56.007 56.048 0.136 0.000 1.115 13 H CB 0.082 29.910 29.762 0.110 0.000 1.522 13 H HN 0.362 nan 8.280 nan 0.000 0.543 14 D N 0.551 121.061 120.400 0.184 0.000 3.079 14 D HA -0.178 4.462 4.640 -0.000 0.000 0.214 14 D C 0.039 176.446 176.300 0.177 0.000 1.145 14 D CA 0.638 54.730 54.000 0.153 0.000 0.958 14 D CB -1.625 39.289 40.800 0.191 0.000 1.117 14 D HN 0.627 nan 8.370 nan 0.000 0.416 15 N N 0.641 119.434 118.700 0.156 0.000 2.422 15 N HA 0.293 5.033 4.740 -0.000 0.000 0.264 15 N C -2.695 172.868 175.510 0.088 0.000 1.063 15 N CA -1.149 51.979 53.050 0.129 0.000 0.959 15 N CB 1.259 39.828 38.487 0.136 0.000 1.087 15 N HN 0.017 nan 8.380 nan 0.000 0.483 16 P HA 0.001 nan 4.420 nan 0.000 0.276 16 P C 0.990 178.310 177.300 0.034 0.000 1.235 16 P CA -0.406 62.712 63.100 0.031 0.000 0.772 16 P CB 1.342 33.048 31.700 0.010 0.000 0.871 17 V N 1.004 120.943 119.914 0.041 0.000 3.644 17 V HA 0.429 4.548 4.120 -0.000 0.000 0.267 17 V C 0.119 176.286 176.094 0.122 0.000 1.277 17 V CA 0.352 62.703 62.300 0.085 0.000 1.096 17 V CB -0.760 31.137 31.823 0.123 0.000 0.828 17 V HN 0.370 nan 8.190 nan 0.000 0.446 18 F N 0.392 120.265 119.950 -0.128 0.000 2.654 18 F HA 0.698 5.225 4.527 -0.000 0.000 0.314 18 F C -1.265 174.407 175.800 -0.214 0.000 1.116 18 F CA -0.696 57.218 58.000 -0.143 0.000 1.017 18 F CB 1.790 40.715 39.000 -0.125 0.000 1.285 18 F HN 0.116 nan 8.300 nan 0.000 0.448 19 E N 6.075 125.692 120.200 -0.971 0.000 2.314 19 E HA 0.644 4.994 4.350 -0.000 0.000 0.272 19 E C -1.585 174.465 176.600 -0.916 0.000 0.884 19 E CA -1.127 54.791 56.400 -0.804 0.000 0.753 19 E CB 3.259 32.686 29.700 -0.454 0.000 1.213 19 E HN 0.706 nan 8.360 nan 0.000 0.432 20 M N 1.734 120.975 119.600 -0.598 0.000 2.365 20 M HA 0.289 4.768 4.480 -0.000 0.000 0.288 20 M C -2.041 174.062 176.300 -0.329 0.000 1.152 20 M CA -0.190 54.870 55.300 -0.399 0.000 0.948 20 M CB 2.242 34.744 32.600 -0.163 0.000 1.729 20 M HN 0.436 nan 8.290 nan 0.000 0.487 21 E N 3.117 123.083 120.200 -0.390 0.000 2.235 21 E HA 0.564 4.914 4.350 -0.000 0.000 0.265 21 E C -1.532 174.742 176.600 -0.543 0.000 0.940 21 E CA -0.654 55.607 56.400 -0.232 0.000 0.819 21 E CB 1.966 31.657 29.700 -0.016 0.000 1.206 21 E HN 0.589 nan 8.360 nan 0.000 0.409 22 F N 1.555 121.596 119.950 0.152 0.000 2.646 22 F HA 0.308 4.835 4.527 -0.000 0.000 0.336 22 F C -0.739 175.200 175.800 0.231 0.000 1.437 22 F CA -0.448 57.646 58.000 0.157 0.000 1.142 22 F CB 0.474 39.546 39.000 0.120 0.000 1.530 22 F HN 0.080 nan 8.300 nan 0.000 0.591 23 L N 3.174 124.551 121.223 0.257 0.000 2.325 23 L HA 0.636 4.976 4.340 -0.000 0.000 0.278 23 L C -1.899 175.060 176.870 0.149 0.000 1.023 23 L CA -1.937 53.036 54.840 0.222 0.000 0.811 23 L CB 1.405 43.580 42.059 0.192 0.000 1.249 23 L HN 0.135 nan 8.230 nan 0.000 0.431 24 P HA 0.291 nan 4.420 nan 0.000 0.274 24 P C -2.604 174.732 177.300 0.060 0.000 1.237 24 P CA -0.970 62.179 63.100 0.082 0.000 0.793 24 P CB -0.087 31.650 31.700 0.061 0.000 0.977 25 P HA 0.430 nan 4.420 nan 0.000 0.276 25 P C -0.096 177.224 177.300 0.032 0.000 1.252 25 P CA 0.179 63.302 63.100 0.039 0.000 0.802 25 P CB 0.525 32.244 31.700 0.033 0.000 1.035 26 G N -1.984 106.835 108.800 0.032 0.000 2.528 26 G HA2 0.433 4.393 3.960 -0.000 0.000 0.681 26 G HA3 0.433 4.393 3.960 -0.000 0.000 0.681 26 G C -0.328 174.595 174.900 0.039 0.000 1.340 26 G CA 0.524 45.641 45.100 0.029 0.000 0.855 26 G HN 0.817 nan 8.290 nan 0.000 0.649 27 K N -1.525 118.899 120.400 0.041 0.000 3.510 27 K HA 0.297 4.617 4.320 -0.000 0.000 0.275 27 K C 2.369 179.004 176.600 0.059 0.000 1.094 27 K CA 1.817 58.139 56.287 0.059 0.000 0.822 27 K CB -2.063 30.493 32.500 0.093 0.000 1.351 27 K HN 2.611 nan 8.250 nan 0.000 0.458 28 A N 0.589 123.434 122.820 0.041 0.000 1.912 28 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 28 A C 1.818 179.422 177.584 0.033 0.000 1.309 28 A CA 2.228 54.285 52.037 0.033 0.000 0.726 28 A CB -0.350 18.665 19.000 0.024 0.000 0.840 28 A HN 1.547 nan 8.150 nan 0.000 0.473 29 E N -0.419 119.798 120.200 0.027 0.000 2.321 29 E HA 0.174 4.524 4.350 -0.000 0.000 0.189 29 E C 1.158 177.770 176.600 0.019 0.000 1.125 29 E CA 0.682 57.095 56.400 0.021 0.000 1.005 29 E CB -0.278 29.432 29.700 0.017 0.000 1.140 29 E HN 0.415 nan 8.360 nan 0.000 0.457 30 S N -0.993 114.730 115.700 0.038 0.000 2.524 30 S HA 0.109 4.578 4.470 -0.000 0.000 0.222 30 S C 1.656 176.307 174.600 0.085 0.000 1.040 30 S CA 0.089 58.310 58.200 0.036 0.000 0.915 30 S CB -0.022 63.238 63.200 0.099 0.000 0.831 30 S HN 0.273 nan 8.310 nan 0.000 0.492 31 K N 1.273 121.733 120.400 0.099 0.000 2.009 31 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 31 K C 1.164 177.787 176.600 0.038 0.000 1.049 31 K CA 2.126 58.474 56.287 0.102 0.000 0.929 31 K CB -0.325 32.210 32.500 0.059 0.000 0.714 31 K HN 0.269 nan 8.250 nan 0.000 0.440 32 D N 1.052 121.438 120.400 -0.023 0.000 2.117 32 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 32 D C 1.657 177.852 176.300 -0.175 0.000 0.987 32 D CA 1.145 55.066 54.000 -0.132 0.000 0.829 32 D CB -0.376 40.376 40.800 -0.080 0.000 0.961 32 D HN 0.294 nan 8.370 nan 0.000 0.460 33 D N -0.241 120.136 120.400 -0.038 0.000 2.144 33 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 33 D C 1.873 178.169 176.300 -0.007 0.000 0.984 33 D CA 0.881 54.892 54.000 0.019 0.000 0.834 33 D CB -0.407 40.351 40.800 -0.071 0.000 0.955 33 D HN 0.450 nan 8.370 nan 0.000 0.465 34 H N -0.336 118.763 119.070 0.048 0.000 2.457 34 H HA 0.000 4.556 4.556 -0.000 0.000 0.294 34 H C 2.135 177.473 175.328 0.018 0.000 1.064 34 H CA 0.928 57.018 56.048 0.071 0.000 1.330 34 H CB 0.353 30.165 29.762 0.083 0.000 1.395 34 H HN -0.071 nan 8.280 nan 0.000 0.541 35 R N 0.086 120.606 120.500 0.033 0.000 2.066 35 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 35 R C 1.858 178.069 176.300 -0.149 0.000 1.131 35 R CA 1.488 57.532 56.100 -0.093 0.000 0.955 35 R CB -0.248 29.946 30.300 -0.175 0.000 0.851 35 R HN 0.390 nan 8.270 nan 0.000 0.432 36 H N 0.276 119.308 119.070 -0.063 0.000 2.290 36 H HA -0.155 4.401 4.556 -0.000 0.000 0.298 36 H C 1.973 177.238 175.328 -0.106 0.000 1.087 36 H CA 1.806 57.763 56.048 -0.152 0.000 1.291 36 H CB -0.585 29.168 29.762 -0.016 0.000 1.369 36 H HN 0.198 nan 8.280 nan 0.000 0.492 37 L N 1.510 122.865 121.223 0.219 0.000 2.042 37 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 37 L C 1.848 178.762 176.870 0.073 0.000 1.076 37 L CA 1.486 56.471 54.840 0.243 0.000 0.749 37 L CB -0.645 41.571 42.059 0.262 0.000 0.893 37 L HN 0.119 nan 8.230 nan 0.000 0.432 38 N N -0.471 118.183 118.700 -0.077 0.000 2.120 38 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 38 N C 1.815 176.961 175.510 -0.606 0.000 1.024 38 N CA 1.566 54.342 53.050 -0.455 0.000 0.852 38 N CB -0.282 37.733 38.487 -0.787 0.000 1.003 38 N HN 0.559 nan 8.380 nan 0.000 0.424 39 Q N -0.394 119.134 119.800 -0.453 0.000 2.050 39 Q HA -0.046 4.293 4.340 -0.000 0.000 0.202 39 Q C 1.934 177.849 176.000 -0.142 0.000 0.980 39 Q CA 1.186 56.828 55.803 -0.268 0.000 0.840 39 Q CB -0.255 28.313 28.738 -0.284 0.000 0.898 39 Q HN 0.399 nan 8.270 nan 0.000 0.424 40 F N 0.431 120.338 119.950 -0.071 0.000 2.134 40 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 40 F C 2.139 177.862 175.800 -0.129 0.000 1.097 40 F CA 0.617 58.575 58.000 -0.070 0.000 1.264 40 F CB -0.101 38.847 39.000 -0.088 0.000 1.001 40 F HN 0.038 nan 8.300 nan 0.000 0.479 41 I N -0.020 120.518 120.570 -0.053 0.000 2.208 41 I HA -0.328 3.841 4.170 -0.000 0.000 0.245 41 I C 2.672 178.730 176.117 -0.097 0.000 1.097 41 I CA 1.117 62.266 61.300 -0.251 0.000 1.363 41 I CB -0.758 37.068 38.000 -0.291 0.000 1.051 41 I HN 0.105 nan 8.210 nan 0.000 0.413 42 A N 0.131 122.922 122.820 -0.048 0.000 1.877 42 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 42 A C 2.382 180.017 177.584 0.086 0.000 1.186 42 A CA 1.858 53.929 52.037 0.057 0.000 0.620 42 A CB -1.057 18.043 19.000 0.167 0.000 0.822 42 A HN 0.513 nan 8.150 nan 0.000 0.443 43 H N 0.038 119.132 119.070 0.041 0.000 2.353 43 H HA -0.050 4.506 4.556 -0.000 0.000 0.300 43 H C 2.284 177.645 175.328 0.055 0.000 1.090 43 H CA 1.725 57.812 56.048 0.066 0.000 1.327 43 H CB -0.231 29.596 29.762 0.108 0.000 1.383 43 H HN 0.402 nan 8.280 nan 0.000 0.508 44 A N 1.068 123.972 122.820 0.140 0.000 1.972 44 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 44 A C 2.630 180.218 177.584 0.008 0.000 1.169 44 A CA 1.493 53.568 52.037 0.063 0.000 0.635 44 A CB -0.900 18.096 19.000 -0.007 0.000 0.810 44 A HN 0.551 nan 8.150 nan 0.000 0.446 45 A N -0.344 122.479 122.820 0.006 0.000 2.121 45 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 45 A C 1.997 179.586 177.584 0.008 0.000 1.154 45 A CA 1.127 53.183 52.037 0.030 0.000 0.679 45 A CB -0.557 18.481 19.000 0.064 0.000 0.795 45 A HN 0.507 nan 8.150 nan 0.000 0.458 46 L N -0.857 120.336 121.223 -0.051 0.000 2.083 46 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 46 L C 2.112 178.965 176.870 -0.029 0.000 1.083 46 L CA 1.662 56.462 54.840 -0.067 0.000 0.752 46 L CB -0.753 41.206 42.059 -0.167 0.000 0.899 46 L HN 0.306 nan 8.230 nan 0.000 0.433 47 D N 0.337 120.726 120.400 -0.018 0.000 2.106 47 D HA -0.220 4.420 4.640 -0.000 0.000 0.191 47 D C 2.346 178.666 176.300 0.033 0.000 0.997 47 D CA 1.332 55.342 54.000 0.018 0.000 0.834 47 D CB -0.155 40.663 40.800 0.031 0.000 0.956 47 D HN 0.179 nan 8.370 nan 0.000 0.448 48 L N -0.017 121.228 121.223 0.036 0.000 2.141 48 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 48 L C 2.245 179.132 176.870 0.028 0.000 1.094 48 L CA 0.410 55.275 54.840 0.042 0.000 0.763 48 L CB -0.120 41.972 42.059 0.055 0.000 0.908 48 L HN 0.050 nan 8.230 nan 0.000 0.437 49 V N -0.367 119.555 119.914 0.013 0.000 2.358 49 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 49 V C 1.787 177.860 176.094 -0.035 0.000 1.047 49 V CA 1.900 64.187 62.300 -0.022 0.000 1.035 49 V CB -0.440 31.363 31.823 -0.033 0.000 0.658 49 V HN 0.396 nan 8.190 nan 0.000 0.452 50 D N -0.604 119.801 120.400 0.008 0.000 2.309 50 D HA -0.152 4.487 4.640 -0.000 0.000 0.212 50 D C 2.095 178.495 176.300 0.167 0.000 0.968 50 D CA 1.081 55.124 54.000 0.073 0.000 0.882 50 D CB 0.076 40.931 40.800 0.092 0.000 0.918 50 D HN 0.624 nan 8.370 nan 0.000 0.503 51 E N 0.248 120.513 120.200 0.109 0.000 2.045 51 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 51 E C 1.445 178.115 176.600 0.116 0.000 0.968 51 E CA 0.466 56.945 56.400 0.132 0.000 0.813 51 E CB 0.001 29.749 29.700 0.080 0.000 0.780 51 E HN 0.235 nan 8.360 nan 0.000 0.455 52 N N 0.965 119.690 118.700 0.041 0.000 2.289 52 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 52 N C 2.188 177.655 175.510 -0.071 0.000 1.016 52 N CA 1.341 54.390 53.050 -0.003 0.000 0.872 52 N CB -0.255 38.219 38.487 -0.022 0.000 0.973 52 N HN 0.378 nan 8.380 nan 0.000 0.433 53 M N -1.122 118.383 119.600 -0.158 0.000 2.213 53 M HA -0.069 4.411 4.480 -0.000 0.000 0.263 53 M C 1.018 177.048 176.300 -0.449 0.000 1.062 53 M CA 1.467 56.540 55.300 -0.377 0.000 1.105 53 M CB -0.575 31.677 32.600 -0.580 0.000 1.385 53 M HN 0.102 nan 8.290 nan 0.000 0.417 54 W N 1.105 122.369 121.300 -0.059 0.000 2.800 54 W HA 0.227 4.886 4.660 -0.000 0.000 0.249 54 W C 1.437 177.940 176.519 -0.027 0.000 1.294 54 W CA 0.168 57.495 57.345 -0.030 0.000 1.402 54 W CB -0.041 29.412 29.460 -0.012 0.000 1.126 54 W HN 0.190 nan 8.180 nan 0.000 0.652 55 L N -0.458 120.827 121.223 0.103 0.000 2.607 55 L HA 0.204 4.544 4.340 -0.000 0.000 0.228 55 L C 0.884 177.759 176.870 0.007 0.000 1.123 55 L CA 0.239 55.117 54.840 0.064 0.000 0.890 55 L CB -0.130 41.960 42.059 0.051 0.000 1.103 55 L HN -0.269 nan 8.230 nan 0.000 0.468 56 S N -0.829 114.844 115.700 -0.045 0.000 2.546 56 S HA 0.350 4.820 4.470 -0.000 0.000 0.274 56 S C -0.100 174.431 174.600 -0.116 0.000 1.121 56 S CA -0.630 57.525 58.200 -0.075 0.000 0.887 56 S CB 1.435 64.577 63.200 -0.097 0.000 1.094 56 S HN 0.153 nan 8.310 nan 0.000 0.474 57 N N 2.050 120.697 118.700 -0.089 0.000 2.270 57 N HA 0.252 4.992 4.740 -0.000 0.000 0.198 57 N C -0.577 174.858 175.510 -0.125 0.000 1.117 57 N CA -0.141 52.849 53.050 -0.101 0.000 0.845 57 N CB 0.185 38.643 38.487 -0.049 0.000 0.980 57 N HN 0.415 nan 8.380 nan 0.000 0.486 58 N N 0.408 119.024 118.700 -0.140 0.000 2.509 58 N HA 0.197 4.936 4.740 -0.000 0.000 0.287 58 N C 0.850 176.188 175.510 -0.287 0.000 1.121 58 N CA -0.077 52.884 53.050 -0.149 0.000 0.977 58 N CB 1.233 39.672 38.487 -0.080 0.000 1.167 58 N HN 0.018 nan 8.380 nan 0.000 0.476 59 M N 0.205 119.566 119.600 -0.398 0.000 2.200 59 M HA -0.081 4.398 4.480 -0.000 0.000 0.265 59 M C 0.159 175.902 176.300 -0.929 0.000 1.066 59 M CA 1.038 55.813 55.300 -0.874 0.000 1.127 59 M CB -0.051 31.773 32.600 -1.294 0.000 1.379 59 M HN 0.448 nan 8.290 nan 0.000 0.420 60 Y N 1.704 121.680 120.300 -0.540 0.000 2.486 60 Y HA 0.190 4.739 4.550 -0.000 0.000 0.348 60 Y C 0.440 176.305 175.900 -0.057 0.000 1.000 60 Y CA -0.479 57.571 58.100 -0.084 0.000 1.253 60 Y CB 0.292 38.895 38.460 0.237 0.000 1.140 60 Y HN 0.066 nan 8.280 nan 0.000 0.526 61 L N 5.812 126.928 121.223 -0.178 0.000 2.592 61 L HA 0.103 4.443 4.340 -0.000 0.000 0.227 61 L C 0.931 177.585 176.870 -0.361 0.000 1.127 61 L CA 0.069 54.761 54.840 -0.247 0.000 0.884 61 L CB -0.473 41.502 42.059 -0.140 0.000 1.065 61 L HN 0.717 nan 8.230 nan 0.000 0.457 62 K N -0.372 119.532 120.400 -0.825 0.000 1.850 62 K HA -0.218 4.102 4.320 -0.000 0.000 0.415 62 K C 0.454 177.013 176.600 -0.068 0.000 1.767 62 K CA 1.429 57.344 56.287 -0.619 0.000 0.759 62 K CB -1.314 30.928 32.500 -0.431 0.000 1.141 62 K HN 0.330 nan 8.250 nan 0.000 0.757 63 T N -0.668 113.911 114.554 0.040 0.000 2.851 63 T HA 0.431 4.781 4.350 -0.000 0.000 0.298 63 T C 0.960 175.733 174.700 0.122 0.000 0.977 63 T CA -0.167 62.037 62.100 0.175 0.000 1.126 63 T CB 1.058 70.052 68.868 0.210 0.000 0.916 63 T HN 0.666 nan 8.240 nan 0.000 0.529 64 V N -1.184 118.820 119.914 0.150 0.000 3.477 64 V HA 0.475 4.595 4.120 -0.000 0.000 0.297 64 V C -0.012 176.155 176.094 0.121 0.000 1.433 64 V CA 0.197 62.560 62.300 0.105 0.000 1.052 64 V CB -0.716 31.156 31.823 0.082 0.000 0.895 64 V HN 0.988 nan 8.190 nan 0.000 0.438 65 D N -0.302 120.195 120.400 0.162 0.000 2.804 65 D HA 0.371 5.011 4.640 -0.000 0.000 0.309 65 D C -1.597 174.806 176.300 0.171 0.000 1.311 65 D CA -0.482 53.611 54.000 0.154 0.000 0.765 65 D CB 1.500 42.389 40.800 0.147 0.000 1.293 65 D HN 0.199 nan 8.370 nan 0.000 0.434 66 K N 1.203 121.680 120.400 0.128 0.000 2.581 66 K HA 0.482 4.802 4.320 -0.000 0.000 0.249 66 K C -1.953 174.710 176.600 0.105 0.000 0.966 66 K CA -0.622 55.694 56.287 0.049 0.000 0.811 66 K CB 0.890 33.310 32.500 -0.133 0.000 1.223 66 K HN 0.306 nan 8.250 nan 0.000 0.438 67 F N 5.627 125.591 119.950 0.024 0.000 2.382 67 F HA 0.320 4.847 4.527 -0.000 0.000 0.361 67 F C 0.175 176.002 175.800 0.045 0.000 1.109 67 F CA 0.290 58.325 58.000 0.059 0.000 1.031 67 F CB 0.404 39.480 39.000 0.125 0.000 1.234 67 F HN 0.976 nan 8.300 nan 0.000 0.445 68 N N 1.489 120.023 118.700 -0.276 0.000 1.258 68 N HA -0.360 4.379 4.740 -0.000 0.000 0.141 68 N C 1.087 176.460 175.510 -0.228 0.000 0.811 68 N CA 1.785 54.699 53.050 -0.226 0.000 0.960 68 N CB -0.729 37.680 38.487 -0.130 0.000 1.205 68 N HN 0.587 nan 8.380 nan 0.000 0.527 69 E N 0.049 120.084 120.200 -0.274 0.000 2.481 69 E HA 0.075 4.425 4.350 -0.000 0.000 0.195 69 E C -0.201 176.189 176.600 -0.350 0.000 1.047 69 E CA 0.614 56.791 56.400 -0.372 0.000 0.867 69 E CB -0.707 28.731 29.700 -0.436 0.000 0.858 69 E HN 0.433 nan 8.360 nan 0.000 0.513 70 W N 0.194 121.388 121.300 -0.178 0.000 2.481 70 W HA 0.519 5.179 4.660 -0.000 0.000 0.320 70 W C -0.448 175.943 176.519 -0.214 0.000 1.209 70 W CA -1.358 55.910 57.345 -0.128 0.000 1.400 70 W CB 0.119 29.598 29.460 0.032 0.000 1.361 70 W HN 0.113 nan 8.180 nan 0.000 0.456 71 F N 2.471 122.448 119.950 0.045 0.000 2.471 71 F HA 0.240 4.767 4.527 -0.000 0.000 0.353 71 F C 0.561 176.291 175.800 -0.118 0.000 1.113 71 F CA -0.310 57.584 58.000 -0.178 0.000 1.262 71 F CB 0.540 39.212 39.000 -0.548 0.000 1.146 71 F HN -0.156 nan 8.300 nan 0.000 0.578 72 V N 3.017 123.094 119.914 0.271 0.000 2.350 72 V HA 0.340 4.460 4.120 -0.000 0.000 0.285 72 V C -0.325 176.011 176.094 0.403 0.000 1.014 72 V CA -0.569 61.919 62.300 0.313 0.000 0.831 72 V CB 1.206 33.165 31.823 0.227 0.000 1.000 72 V HN 0.771 nan 8.190 nan 0.000 0.433 73 S N 2.887 118.916 115.700 0.548 0.000 2.638 73 S HA 0.947 5.417 4.470 -0.000 0.000 0.298 73 S C -0.028 174.900 174.600 0.548 0.000 1.111 73 S CA -0.322 58.198 58.200 0.532 0.000 1.027 73 S CB 1.980 65.528 63.200 0.580 0.000 1.064 73 S HN 1.106 nan 8.310 nan 0.000 0.525 74 A N 1.249 124.357 122.820 0.480 0.000 2.587 74 A HA 0.829 5.149 4.320 -0.000 0.000 0.293 74 A C -1.910 175.797 177.584 0.204 0.000 1.087 74 A CA -0.543 51.673 52.037 0.298 0.000 0.692 74 A CB 1.132 20.207 19.000 0.125 0.000 1.291 74 A HN 0.684 nan 8.150 nan 0.000 0.407 75 F N 1.332 121.083 119.950 -0.331 0.000 2.557 75 F HA 0.604 5.131 4.527 -0.000 0.000 0.316 75 F C -1.163 174.286 175.800 -0.585 0.000 1.141 75 F CA -0.465 57.241 58.000 -0.491 0.000 0.922 75 F CB 2.164 40.579 39.000 -0.974 0.000 1.194 75 F HN 0.392 nan 8.300 nan 0.000 0.443 76 V N 4.974 124.371 119.914 -0.861 0.000 2.378 76 V HA 0.338 4.458 4.120 -0.000 0.000 0.288 76 V C 0.192 175.755 176.094 -0.885 0.000 1.016 76 V CA -0.589 61.260 62.300 -0.751 0.000 0.840 76 V CB 1.427 32.855 31.823 -0.660 0.000 0.994 76 V HN 0.878 nan 8.190 nan 0.000 0.431 77 T N 2.421 116.522 114.554 -0.754 0.000 2.726 77 T HA 0.417 4.767 4.350 -0.000 0.000 0.294 77 T C 1.523 176.082 174.700 -0.235 0.000 1.013 77 T CA 0.231 61.933 62.100 -0.663 0.000 0.996 77 T CB 1.278 69.780 68.868 -0.609 0.000 1.016 77 T HN 0.757 nan 8.240 nan 0.000 0.529 78 A N 0.493 123.309 122.820 -0.006 0.000 1.972 78 A HA 0.195 4.515 4.320 -0.000 0.000 0.219 78 A C 2.200 179.887 177.584 0.171 0.000 1.169 78 A CA 1.349 53.451 52.037 0.109 0.000 0.635 78 A CB -1.305 17.802 19.000 0.180 0.000 0.810 78 A HN 1.134 nan 8.150 nan 0.000 0.446 79 G N -2.556 106.374 108.800 0.216 0.000 3.448 79 G HA2 0.309 4.269 3.960 -0.000 0.000 0.261 79 G HA3 0.309 4.269 3.960 -0.000 0.000 0.261 79 G C 0.264 175.391 174.900 0.377 0.000 1.173 79 G CA 0.248 45.501 45.100 0.255 0.000 0.835 79 G HN 0.744 nan 8.290 nan 0.000 0.534 80 H N -0.942 118.162 119.070 0.057 0.000 2.741 80 H HA -0.139 4.417 4.556 -0.000 0.000 0.305 80 H C 0.280 175.665 175.328 0.093 0.000 1.169 80 H CA 0.095 56.158 56.048 0.025 0.000 1.144 80 H CB -0.806 28.959 29.762 0.005 0.000 1.397 80 H HN 0.282 nan 8.280 nan 0.000 0.409 81 M N 0.770 120.393 119.600 0.038 0.000 2.211 81 M HA 0.202 4.682 4.480 -0.000 0.000 0.356 81 M C 0.852 177.068 176.300 -0.140 0.000 1.216 81 M CA 0.419 55.688 55.300 -0.051 0.000 1.134 81 M CB 0.808 33.306 32.600 -0.170 0.000 1.564 81 M HN 0.161 nan 8.290 nan 0.000 0.463 82 R N 2.694 123.185 120.500 -0.014 0.000 2.265 82 R HA 0.494 4.834 4.340 -0.000 0.000 0.328 82 R C -0.989 175.430 176.300 0.198 0.000 0.969 82 R CA -0.130 55.959 56.100 -0.019 0.000 0.832 82 R CB 0.992 31.277 30.300 -0.026 0.000 1.139 82 R HN 0.548 nan 8.270 nan 0.000 0.457 83 F N 4.413 124.280 119.950 -0.137 0.000 2.411 83 F HA 0.367 4.894 4.527 -0.000 0.000 0.355 83 F C 0.442 176.231 175.800 -0.018 0.000 1.117 83 F CA -0.954 56.978 58.000 -0.114 0.000 1.139 83 F CB 1.027 39.854 39.000 -0.289 0.000 1.120 83 F HN 0.141 nan 8.300 nan 0.000 0.493 84 I N 4.916 125.660 120.570 0.290 0.000 2.433 84 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 84 I C -0.439 176.016 176.117 0.565 0.000 1.001 84 I CA -0.873 60.641 61.300 0.357 0.000 1.119 84 I CB 1.690 39.811 38.000 0.200 0.000 1.289 84 I HN 0.567 nan 8.210 nan 0.000 0.438 85 M N 7.860 127.861 119.600 0.670 0.000 2.093 85 M HA 0.473 4.953 4.480 -0.000 0.000 0.297 85 M C -1.617 174.972 176.300 0.482 0.000 0.938 85 M CA -0.202 55.461 55.300 0.604 0.000 0.920 85 M CB 1.189 34.112 32.600 0.539 0.000 1.517 85 M HN 0.332 nan 8.290 nan 0.000 0.427 86 L N 6.294 127.672 121.223 0.257 0.000 2.276 86 L HA 0.539 4.879 4.340 -0.000 0.000 0.286 86 L C -0.734 176.137 176.870 0.003 0.000 1.061 86 L CA -0.589 54.194 54.840 -0.094 0.000 0.807 86 L CB 0.363 41.902 42.059 -0.867 0.000 1.177 86 L HN 0.847 nan 8.230 nan 0.000 0.429 87 H N -0.986 118.223 119.070 0.231 0.000 3.038 87 H HA 0.304 4.860 4.556 -0.000 0.000 0.362 87 H C -0.788 174.856 175.328 0.526 0.000 1.167 87 H CA -0.940 55.285 56.048 0.295 0.000 1.197 87 H CB 1.285 31.030 29.762 -0.027 0.000 1.840 87 H HN 0.366 nan 8.280 nan 0.000 0.540 88 D N 1.918 122.481 120.400 0.272 0.000 2.277 88 D HA 0.017 4.657 4.640 -0.000 0.000 0.208 88 D C 0.158 176.576 176.300 0.197 0.000 0.962 88 D CA 0.791 54.838 54.000 0.079 0.000 0.865 88 D CB 0.649 41.350 40.800 -0.165 0.000 0.939 88 D HN 0.228 nan 8.370 nan 0.000 0.510 89 V N 1.573 121.563 119.914 0.127 0.000 2.487 89 V HA 0.251 4.371 4.120 -0.000 0.000 0.298 89 V C 0.262 176.424 176.094 0.114 0.000 1.028 89 V CA -0.929 61.433 62.300 0.102 0.000 0.860 89 V CB 2.300 34.151 31.823 0.046 0.000 0.991 89 V HN -0.140 nan 8.190 nan 0.000 0.427 90 R N 3.315 123.733 120.500 -0.137 0.000 2.458 90 R HA 0.150 4.490 4.340 -0.000 0.000 0.303 90 R C 0.093 176.386 176.300 -0.013 0.000 1.013 90 R CA 0.265 56.268 56.100 -0.162 0.000 1.026 90 R CB 0.288 30.345 30.300 -0.405 0.000 0.948 90 R HN 0.725 nan 8.270 nan 0.000 0.417 91 Q N 2.423 122.237 119.800 0.023 0.000 3.316 91 Q HA 0.001 4.340 4.340 -0.000 0.000 0.295 91 Q C 0.297 176.286 176.000 -0.018 0.000 0.805 91 Q CA -0.095 55.708 55.803 0.000 0.000 0.914 91 Q CB 0.671 29.426 28.738 0.029 0.000 1.514 91 Q HN 0.695 nan 8.270 nan 0.000 0.387 92 E N 0.739 120.961 120.200 0.036 0.000 2.055 92 E HA -0.302 4.047 4.350 -0.000 0.000 0.209 92 E C 0.463 177.115 176.600 0.087 0.000 1.036 92 E CA 2.404 58.887 56.400 0.138 0.000 0.849 92 E CB 0.326 30.109 29.700 0.138 0.000 0.767 92 E HN 0.576 nan 8.360 nan 0.000 0.461 93 D N -0.761 119.655 120.400 0.027 0.000 2.104 93 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 93 D C 1.784 178.012 176.300 -0.121 0.000 0.994 93 D CA 1.427 55.406 54.000 -0.034 0.000 0.830 93 D CB -0.900 39.889 40.800 -0.018 0.000 0.959 93 D HN 0.410 nan 8.370 nan 0.000 0.452 94 G N 0.877 109.610 108.800 -0.111 0.000 2.459 94 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 94 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 94 G C 1.804 176.533 174.900 -0.284 0.000 1.183 94 G CA 0.601 45.605 45.100 -0.159 0.000 0.776 94 G HN 0.287 nan 8.290 nan 0.000 0.552 95 I N 0.647 121.028 120.570 -0.314 0.000 2.264 95 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 95 I C 2.704 178.445 176.117 -0.628 0.000 1.111 95 I CA 1.498 62.492 61.300 -0.510 0.000 1.382 95 I CB -0.197 37.533 38.000 -0.450 0.000 1.060 95 I HN 0.207 nan 8.210 nan 0.000 0.418 96 K N 1.254 121.314 120.400 -0.565 0.000 2.002 96 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 96 K C 1.929 178.234 176.600 -0.491 0.000 1.048 96 K CA 1.803 57.637 56.287 -0.755 0.000 0.930 96 K CB -0.053 32.025 32.500 -0.703 0.000 0.714 96 K HN 0.268 nan 8.250 nan 0.000 0.438 97 N N 0.469 118.883 118.700 -0.477 0.000 2.149 97 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 97 N C 1.663 176.664 175.510 -0.849 0.000 1.019 97 N CA 1.234 53.891 53.050 -0.655 0.000 0.857 97 N CB -0.488 37.518 38.487 -0.802 0.000 0.997 97 N HN 0.228 nan 8.380 nan 0.000 0.426 98 F N 1.015 120.444 119.950 -0.868 0.000 2.102 98 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 98 F C 2.119 177.655 175.800 -0.441 0.000 1.105 98 F CA 1.177 58.791 58.000 -0.644 0.000 1.239 98 F CB -0.547 38.051 39.000 -0.670 0.000 0.991 98 F HN -0.082 nan 8.300 nan 0.000 0.474 99 F N 0.002 119.669 119.950 -0.471 0.000 2.095 99 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 99 F C 2.490 177.881 175.800 -0.681 0.000 1.104 99 F CA 1.387 59.043 58.000 -0.574 0.000 1.232 99 F CB -0.882 37.734 39.000 -0.640 0.000 0.987 99 F HN -0.102 nan 8.300 nan 0.000 0.475 100 T N -0.813 113.498 114.554 -0.405 0.000 2.788 100 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 100 T C 1.214 175.842 174.700 -0.120 0.000 1.044 100 T CA 1.602 63.569 62.100 -0.221 0.000 1.139 100 T CB -0.325 68.462 68.868 -0.134 0.000 0.867 100 T HN 0.147 nan 8.240 nan 0.000 0.454 101 D N 0.425 120.685 120.400 -0.233 0.000 2.162 101 D HA 0.007 4.647 4.640 -0.000 0.000 0.203 101 D C 2.213 178.396 176.300 -0.195 0.000 0.967 101 D CA 0.460 54.353 54.000 -0.178 0.000 0.840 101 D CB -0.355 40.351 40.800 -0.158 0.000 0.972 101 D HN 0.188 nan 8.370 nan 0.000 0.482 102 V N 0.863 120.575 119.914 -0.337 0.000 2.427 102 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 102 V C 2.156 178.321 176.094 0.118 0.000 1.051 102 V CA 1.113 63.232 62.300 -0.302 0.000 1.048 102 V CB -0.580 30.885 31.823 -0.596 0.000 0.666 102 V HN 0.182 nan 8.190 nan 0.000 0.456 103 Y N 1.831 122.200 120.300 0.114 0.000 2.145 103 Y HA -0.267 4.282 4.550 -0.000 0.000 0.286 103 Y C 2.315 178.350 175.900 0.225 0.000 1.145 103 Y CA 1.841 60.126 58.100 0.308 0.000 1.148 103 Y CB -0.821 37.709 38.460 0.118 0.000 0.981 103 Y HN 0.486 nan 8.280 nan 0.000 0.507 104 D N -0.418 119.990 120.400 0.013 0.000 2.149 104 D HA -0.218 4.422 4.640 -0.000 0.000 0.198 104 D C 2.117 178.394 176.300 -0.039 0.000 0.990 104 D CA 1.372 55.307 54.000 -0.108 0.000 0.839 104 D CB -0.353 40.403 40.800 -0.074 0.000 0.948 104 D HN 0.341 nan 8.370 nan 0.000 0.460 105 L N -0.511 120.716 121.223 0.006 0.000 2.109 105 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 105 L C 1.960 178.969 176.870 0.232 0.000 1.086 105 L CA 1.388 56.240 54.840 0.021 0.000 0.760 105 L CB -0.872 41.070 42.059 -0.195 0.000 0.910 105 L HN 0.208 nan 8.230 nan 0.000 0.437 106 Y N -0.335 120.093 120.300 0.214 0.000 2.200 106 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 106 Y C 2.287 178.281 175.900 0.156 0.000 1.137 106 Y CA 1.550 59.817 58.100 0.278 0.000 1.163 106 Y CB -0.092 38.618 38.460 0.417 0.000 0.988 106 Y HN 0.115 nan 8.280 nan 0.000 0.518 107 I N 0.696 121.222 120.570 -0.074 0.000 2.118 107 I HA -0.348 3.822 4.170 -0.000 0.000 0.241 107 I C 2.199 178.199 176.117 -0.195 0.000 1.070 107 I CA 1.818 62.991 61.300 -0.212 0.000 1.327 107 I CB -1.271 36.594 38.000 -0.225 0.000 1.034 107 I HN 0.276 nan 8.210 nan 0.000 0.405 108 K N 0.136 120.476 120.400 -0.100 0.000 2.032 108 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 108 K C 2.196 178.756 176.600 -0.067 0.000 1.048 108 K CA 1.603 57.854 56.287 -0.060 0.000 0.927 108 K CB -0.420 32.077 32.500 -0.006 0.000 0.712 108 K HN 0.132 nan 8.250 nan 0.000 0.441 109 F N 1.448 121.279 119.950 -0.198 0.000 2.102 109 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 109 F C 2.146 177.665 175.800 -0.468 0.000 1.105 109 F CA 1.543 59.374 58.000 -0.280 0.000 1.239 109 F CB -0.279 38.530 39.000 -0.318 0.000 0.991 109 F HN -0.025 nan 8.300 nan 0.000 0.474 110 A N -0.405 122.084 122.820 -0.551 0.000 2.119 110 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 110 A C 2.103 179.540 177.584 -0.245 0.000 1.153 110 A CA 1.323 52.995 52.037 -0.609 0.000 0.692 110 A CB -0.844 17.706 19.000 -0.750 0.000 0.799 110 A HN 0.545 nan 8.150 nan 0.000 0.458 111 M N -0.083 119.385 119.600 -0.221 0.000 2.394 111 M HA 0.004 4.484 4.480 -0.000 0.000 0.264 111 M C 0.708 176.945 176.300 -0.104 0.000 1.073 111 M CA 0.368 55.594 55.300 -0.123 0.000 1.111 111 M CB -0.223 32.314 32.600 -0.105 0.000 1.401 111 M HN 0.377 nan 8.290 nan 0.000 0.448 112 N N 1.345 119.955 118.700 -0.150 0.000 2.414 112 N HA -0.022 4.718 4.740 -0.000 0.000 0.268 112 N C -1.812 173.668 175.510 -0.049 0.000 1.286 112 N CA -1.112 51.880 53.050 -0.096 0.000 0.896 112 N CB 0.625 39.004 38.487 -0.179 0.000 1.093 112 N HN 0.146 nan 8.380 nan 0.000 0.480 113 P HA -0.169 nan 4.420 nan 0.000 0.218 113 P C 0.649 177.769 177.300 -0.300 0.000 1.146 113 P CA 1.373 64.338 63.100 -0.226 0.000 0.813 113 P CB -0.066 31.425 31.700 -0.348 0.000 0.778 114 F N -2.389 117.532 119.950 -0.047 0.000 2.811 114 F HA 0.084 4.610 4.527 -0.000 0.000 0.301 114 F C 1.299 177.078 175.800 -0.035 0.000 1.151 114 F CA -0.382 57.592 58.000 -0.044 0.000 1.412 114 F CB -0.766 38.205 39.000 -0.047 0.000 1.113 114 F HN -0.140 nan 8.300 nan 0.000 0.579 115 Y N 2.610 122.881 120.300 -0.049 0.000 2.359 115 Y HA 0.226 4.776 4.550 -0.000 0.000 0.334 115 Y C 0.313 176.196 175.900 -0.029 0.000 1.058 115 Y CA -1.422 56.621 58.100 -0.094 0.000 1.244 115 Y CB 0.149 38.465 38.460 -0.239 0.000 1.187 115 Y HN 0.077 nan 8.280 nan 0.000 0.510 116 E N 8.990 128.758 120.200 -0.720 0.000 2.217 116 E HA 0.157 4.507 4.350 -0.000 0.000 0.279 116 E C -2.362 173.682 176.600 -0.926 0.000 1.068 116 E CA -2.029 54.014 56.400 -0.595 0.000 0.882 116 E CB 0.173 29.684 29.700 -0.314 0.000 1.039 116 E HN 0.481 nan 8.360 nan 0.000 0.418 117 P HA -0.153 nan 4.420 nan 0.000 0.265 117 P C -0.126 177.082 177.300 -0.154 0.000 1.187 117 P CA 0.194 63.166 63.100 -0.213 0.000 0.766 117 P CB 0.486 32.160 31.700 -0.043 0.000 0.820 118 N N -1.782 116.913 118.700 -0.008 0.000 2.857 118 N HA -0.161 4.579 4.740 -0.000 0.000 0.242 118 N C 0.241 175.776 175.510 0.041 0.000 0.983 118 N CA 1.486 54.541 53.050 0.009 0.000 0.934 118 N CB -1.843 36.601 38.487 -0.071 0.000 1.115 118 N HN 0.702 nan 8.380 nan 0.000 0.593 119 S N 0.688 116.365 115.700 -0.039 0.000 2.617 119 S HA 0.514 4.984 4.470 -0.000 0.000 0.269 119 S C -2.305 172.393 174.600 0.163 0.000 1.292 119 S CA -1.033 57.171 58.200 0.006 0.000 1.010 119 S CB 1.834 64.962 63.200 -0.121 0.000 0.944 119 S HN 0.022 nan 8.310 nan 0.000 0.536 120 P HA 0.203 nan 4.420 nan 0.000 0.271 120 P C -0.625 176.791 177.300 0.195 0.000 1.220 120 P CA -0.154 63.035 63.100 0.148 0.000 0.768 120 P CB 0.169 31.927 31.700 0.097 0.000 0.848 121 I N 5.103 125.742 120.570 0.116 0.000 2.406 121 I HA 0.100 4.270 4.170 -0.000 0.000 0.293 121 I C 1.064 177.165 176.117 -0.027 0.000 1.101 121 I CA 0.050 61.290 61.300 -0.101 0.000 1.334 121 I CB 0.042 37.580 38.000 -0.769 0.000 1.421 121 I HN 0.051 nan 8.210 nan 0.000 0.513 122 R N 4.737 125.290 120.500 0.088 0.000 2.396 122 R HA 0.374 4.714 4.340 -0.000 0.000 0.292 122 R C -0.713 175.674 176.300 0.145 0.000 1.240 122 R CA -0.375 55.795 56.100 0.116 0.000 1.270 122 R CB 1.143 31.517 30.300 0.124 0.000 1.108 122 R HN 0.547 nan 8.270 nan 0.000 0.573 123 S N 0.193 115.967 115.700 0.123 0.000 2.720 123 S HA 0.094 4.563 4.470 -0.000 0.000 0.278 123 S C 1.003 175.710 174.600 0.178 0.000 1.172 123 S CA -0.416 57.888 58.200 0.174 0.000 1.019 123 S CB 1.568 64.917 63.200 0.248 0.000 1.049 123 S HN 0.451 nan 8.310 nan 0.000 0.483 124 S N 4.148 119.931 115.700 0.138 0.000 2.374 124 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 124 S C 2.117 176.786 174.600 0.115 0.000 1.037 124 S CA 2.099 60.368 58.200 0.115 0.000 1.024 124 S CB -0.604 62.645 63.200 0.080 0.000 0.861 124 S HN 1.087 nan 8.310 nan 0.000 0.456 125 A N -0.123 122.768 122.820 0.118 0.000 1.972 125 A HA 0.026 4.346 4.320 -0.000 0.000 0.219 125 A C 1.937 179.572 177.584 0.085 0.000 1.169 125 A CA 1.410 53.502 52.037 0.092 0.000 0.635 125 A CB -0.882 18.177 19.000 0.098 0.000 0.810 125 A HN 0.658 nan 8.150 nan 0.000 0.446 126 F N 1.086 121.017 119.950 -0.033 0.000 2.113 126 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 126 F C 1.907 177.662 175.800 -0.076 0.000 1.103 126 F CA 1.960 59.868 58.000 -0.153 0.000 1.248 126 F CB -0.106 38.659 39.000 -0.392 0.000 0.999 126 F HN 0.226 nan 8.300 nan 0.000 0.475 127 D N 0.152 120.688 120.400 0.227 0.000 2.104 127 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 127 D C 2.383 178.758 176.300 0.126 0.000 0.994 127 D CA 1.405 55.569 54.000 0.273 0.000 0.830 127 D CB -0.479 40.477 40.800 0.260 0.000 0.959 127 D HN 0.315 nan 8.370 nan 0.000 0.452 128 R N 0.682 121.228 120.500 0.077 0.000 2.083 128 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 128 R C 2.331 178.660 176.300 0.049 0.000 1.137 128 R CA 1.202 57.336 56.100 0.057 0.000 0.951 128 R CB -0.092 30.227 30.300 0.032 0.000 0.851 128 R HN 0.219 nan 8.270 nan 0.000 0.434 129 K N 0.074 120.453 120.400 -0.035 0.000 2.097 129 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 129 K C 2.066 178.653 176.600 -0.021 0.000 1.050 129 K CA 1.206 57.465 56.287 -0.046 0.000 0.938 129 K CB -0.025 32.373 32.500 -0.172 0.000 0.718 129 K HN -0.001 nan 8.250 nan 0.000 0.442 130 V N 1.320 121.151 119.914 -0.138 0.000 2.358 130 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 130 V C 2.407 178.647 176.094 0.244 0.000 1.047 130 V CA 1.747 64.022 62.300 -0.041 0.000 1.035 130 V CB -0.447 31.387 31.823 0.018 0.000 0.658 130 V HN 0.298 nan 8.190 nan 0.000 0.452 131 Q N -0.048 119.903 119.800 0.252 0.000 2.096 131 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 131 Q C 1.961 178.116 176.000 0.259 0.000 0.982 131 Q CA 2.272 58.261 55.803 0.309 0.000 0.850 131 Q CB -0.555 28.295 28.738 0.187 0.000 0.901 131 Q HN 0.653 nan 8.270 nan 0.000 0.422 132 F N -0.274 119.712 119.950 0.060 0.000 2.171 132 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 132 F C 1.383 177.169 175.800 -0.025 0.000 1.090 132 F CA 1.141 59.141 58.000 -0.001 0.000 1.293 132 F CB 0.028 39.004 39.000 -0.039 0.000 1.013 132 F HN 0.089 nan 8.300 nan 0.000 0.486 133 L N -0.075 121.093 121.223 -0.092 0.000 2.093 133 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 133 L C 2.819 179.661 176.870 -0.046 0.000 1.085 133 L CA 1.090 55.845 54.840 -0.142 0.000 0.755 133 L CB -1.565 40.446 42.059 -0.081 0.000 0.904 133 L HN 0.337 nan 8.230 nan 0.000 0.435 134 G N 0.116 108.918 108.800 0.003 0.000 2.421 134 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 134 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 134 G C 1.677 176.230 174.900 -0.579 0.000 1.171 134 G CA 0.402 45.141 45.100 -0.603 0.000 0.775 134 G HN 0.129 nan 8.290 nan 0.000 0.543 135 K N 0.721 120.911 120.400 -0.350 0.000 2.032 135 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 135 K C 2.301 178.632 176.600 -0.448 0.000 1.048 135 K CA 1.435 57.522 56.287 -0.332 0.000 0.927 135 K CB -0.477 31.892 32.500 -0.218 0.000 0.712 135 K HN 0.444 nan 8.250 nan 0.000 0.441 136 K N -0.104 119.903 120.400 -0.655 0.000 2.097 136 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 136 K C 1.661 177.829 176.600 -0.721 0.000 1.050 136 K CA 1.322 57.147 56.287 -0.769 0.000 0.938 136 K CB 0.122 31.954 32.500 -1.112 0.000 0.718 136 K HN 0.270 nan 8.250 nan 0.000 0.442 137 H N -0.983 117.870 119.070 -0.362 0.000 2.594 137 H HA 0.117 4.672 4.556 -0.000 0.000 0.274 137 H C 2.021 177.075 175.328 -0.457 0.000 0.982 137 H CA 0.475 56.323 56.048 -0.333 0.000 1.228 137 H CB 0.310 29.924 29.762 -0.246 0.000 1.447 137 H HN 0.097 nan 8.280 nan 0.000 0.485 138 L N 0.846 121.707 121.223 -0.602 0.000 2.071 138 L HA 0.094 4.434 4.340 -0.000 0.000 0.201 138 L C 0.700 177.151 176.870 -0.699 0.000 1.076 138 L CA 0.390 54.646 54.840 -0.974 0.000 0.755 138 L CB -0.334 40.615 42.059 -1.849 0.000 0.915 138 L HN -0.038 nan 8.230 nan 0.000 0.445 139 L N 1.913 122.777 121.223 -0.598 0.000 2.565 139 L HA 0.088 4.427 4.340 -0.000 0.000 0.275 139 L C 0.339 177.108 176.870 -0.168 0.000 1.137 139 L CA -0.130 54.538 54.840 -0.286 0.000 0.915 139 L CB -0.214 41.711 42.059 -0.224 0.000 1.232 139 L HN 0.337 nan 8.230 nan 0.000 0.473 140 S N 0.000 115.654 115.700 -0.077 0.000 2.498 140 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 140 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 140 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 140 S HN 0.000 nan 8.310 nan 0.000 0.517