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 3i9b_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N 3.080 124.294 121.223 -0.015 0.000 3.147 2 L HA -0.224 4.116 4.340 -0.000 0.000 0.550 2 L C 1.358 178.219 176.870 -0.016 0.000 1.001 2 L CA 0.766 55.595 54.840 -0.020 0.000 1.283 2 L CB -0.983 41.060 42.059 -0.028 0.000 1.248 2 L HN 0.710 nan 8.230 nan 0.000 0.613 3 T N -1.634 112.911 114.554 -0.015 0.000 2.777 3 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 3 T C 0.562 175.255 174.700 -0.010 0.000 1.040 3 T CA 1.369 63.462 62.100 -0.012 0.000 1.141 3 T CB 0.074 68.934 68.868 -0.012 0.000 0.868 3 T HN 0.667 nan 8.240 nan 0.000 0.444 4 D N 1.443 121.835 120.400 -0.013 0.000 2.402 4 D HA 0.406 5.046 4.640 -0.000 0.000 0.252 4 D C -2.195 174.096 176.300 -0.015 0.000 1.294 4 D CA -2.347 51.648 54.000 -0.007 0.000 0.948 4 D CB 1.859 42.655 40.800 -0.006 0.000 1.202 4 D HN -0.145 nan 8.370 nan 0.000 0.561 5 P HA -0.181 nan 4.420 nan 0.000 0.215 5 P C 1.269 178.543 177.300 -0.044 0.000 1.163 5 P CA 0.907 63.989 63.100 -0.030 0.000 0.894 5 P CB 0.234 31.926 31.700 -0.014 0.000 0.791 6 I N 0.115 120.673 120.570 -0.020 0.000 2.052 6 I HA -0.296 3.874 4.170 -0.000 0.000 0.235 6 I C 2.488 178.559 176.117 -0.077 0.000 1.046 6 I CA 2.096 63.362 61.300 -0.057 0.000 1.308 6 I CB -1.756 36.231 38.000 -0.021 0.000 1.031 6 I HN -0.117 nan 8.210 nan 0.000 0.395 7 A N 0.082 122.868 122.820 -0.055 0.000 1.954 7 A HA -0.420 3.900 4.320 -0.000 0.000 0.222 7 A C 2.028 179.565 177.584 -0.078 0.000 1.199 7 A CA 2.751 54.748 52.037 -0.067 0.000 0.657 7 A CB -1.443 17.528 19.000 -0.048 0.000 0.823 7 A HN 0.610 nan 8.150 nan 0.000 0.463 8 D N -1.199 119.160 120.400 -0.068 0.000 2.120 8 D HA -0.266 4.374 4.640 -0.000 0.000 0.191 8 D C 1.987 178.233 176.300 -0.091 0.000 0.994 8 D CA 2.238 56.195 54.000 -0.072 0.000 0.838 8 D CB -0.275 40.485 40.800 -0.067 0.000 0.976 8 D HN 0.449 nan 8.370 nan 0.000 0.447 9 M N -0.203 119.331 119.600 -0.109 0.000 2.151 9 M HA -0.261 4.219 4.480 -0.000 0.000 0.256 9 M C 2.149 178.368 176.300 -0.134 0.000 1.072 9 M CA 1.989 57.210 55.300 -0.132 0.000 1.090 9 M CB -0.333 32.171 32.600 -0.161 0.000 1.294 9 M HN 0.248 nan 8.290 nan 0.000 0.415 10 L N -1.225 119.912 121.223 -0.144 0.000 2.043 10 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 10 L C 2.312 179.096 176.870 -0.143 0.000 1.075 10 L CA 1.984 56.728 54.840 -0.160 0.000 0.752 10 L CB -1.956 40.001 42.059 -0.170 0.000 0.891 10 L HN 0.398 nan 8.230 nan 0.000 0.432 11 T N -0.440 114.043 114.554 -0.117 0.000 2.788 11 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 11 T C 2.061 176.710 174.700 -0.086 0.000 1.044 11 T CA 1.237 63.278 62.100 -0.099 0.000 1.139 11 T CB -0.190 68.631 68.868 -0.078 0.000 0.867 11 T HN 0.337 nan 8.240 nan 0.000 0.454 12 R N 0.497 120.948 120.500 -0.081 0.000 2.073 12 R HA 0.039 4.379 4.340 -0.000 0.000 0.234 12 R C 2.464 178.724 176.300 -0.065 0.000 1.134 12 R CA 1.271 57.333 56.100 -0.063 0.000 0.952 12 R CB -0.589 29.675 30.300 -0.060 0.000 0.850 12 R HN 0.372 nan 8.270 nan 0.000 0.433 13 I N 0.528 121.046 120.570 -0.087 0.000 2.208 13 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 13 I C 2.863 178.926 176.117 -0.090 0.000 1.097 13 I CA 1.323 62.570 61.300 -0.089 0.000 1.363 13 I CB -0.282 37.643 38.000 -0.124 0.000 1.051 13 I HN 0.193 nan 8.210 nan 0.000 0.413 14 R N 0.952 121.387 120.500 -0.108 0.000 2.075 14 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 14 R C 2.119 178.373 176.300 -0.077 0.000 1.126 14 R CA 1.528 57.563 56.100 -0.108 0.000 0.963 14 R CB -0.116 30.110 30.300 -0.122 0.000 0.858 14 R HN 0.394 nan 8.270 nan 0.000 0.435 15 N N 0.731 119.392 118.700 -0.065 0.000 2.080 15 N HA -0.140 4.600 4.740 -0.000 0.000 0.189 15 N C 1.768 177.251 175.510 -0.045 0.000 1.036 15 N CA 1.499 54.517 53.050 -0.053 0.000 0.846 15 N CB -0.466 37.995 38.487 -0.044 0.000 1.015 15 N HN 0.275 nan 8.380 nan 0.000 0.423 16 A N 1.183 123.987 122.820 -0.026 0.000 1.873 16 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 16 A C 2.416 180.023 177.584 0.038 0.000 1.193 16 A CA 2.936 54.978 52.037 0.008 0.000 0.629 16 A CB -1.497 17.519 19.000 0.026 0.000 0.826 16 A HN 0.556 nan 8.150 nan 0.000 0.447 17 T N -2.569 112.013 114.554 0.047 0.000 2.849 17 T HA -0.185 4.165 4.350 -0.000 0.000 0.270 17 T C 1.802 176.508 174.700 0.010 0.000 1.066 17 T CA 1.605 63.782 62.100 0.128 0.000 1.130 17 T CB -0.325 68.534 68.868 -0.016 0.000 0.864 17 T HN 0.329 nan 8.240 nan 0.000 0.481 18 R N 1.268 121.701 120.500 -0.111 0.000 2.237 18 R HA 0.111 4.451 4.340 -0.000 0.000 0.219 18 R C 1.804 177.834 176.300 -0.450 0.000 1.080 18 R CA 0.825 56.781 56.100 -0.239 0.000 0.995 18 R CB -0.458 29.759 30.300 -0.138 0.000 0.875 18 R HN 0.629 nan 8.270 nan 0.000 0.462 19 V N -3.498 116.216 119.914 -0.333 0.000 2.887 19 V HA 0.251 4.371 4.120 -0.000 0.000 0.370 19 V C -0.728 175.232 176.094 -0.222 0.000 1.322 19 V CA -1.067 61.046 62.300 -0.312 0.000 1.267 19 V CB -0.827 30.921 31.823 -0.126 0.000 1.344 19 V HN 0.264 nan 8.190 nan 0.000 0.573 20 Y N -0.434 119.878 120.300 0.019 0.000 2.933 20 Y HA -0.264 4.286 4.550 0.000 0.000 0.217 20 Y C 1.042 176.840 175.900 -0.169 0.000 1.119 20 Y CA 1.386 59.352 58.100 -0.223 0.000 0.949 20 Y CB -1.630 36.594 38.460 -0.393 0.000 1.159 20 Y HN 0.712 nan 8.280 nan 0.000 0.511 21 K N 1.307 121.771 120.400 0.108 0.000 2.249 21 K HA 0.091 4.411 4.320 -0.000 0.000 0.280 21 K C 1.378 178.076 176.600 0.162 0.000 1.033 21 K CA 0.011 56.355 56.287 0.095 0.000 0.946 21 K CB 0.698 33.243 32.500 0.075 0.000 1.005 21 K HN 0.473 nan 8.250 nan 0.000 0.469 22 E N 2.307 122.581 120.200 0.123 0.000 2.055 22 E HA -0.243 4.107 4.350 -0.000 0.000 0.209 22 E C -0.284 176.462 176.600 0.243 0.000 1.036 22 E CA 1.893 58.397 56.400 0.173 0.000 0.849 22 E CB 0.052 29.834 29.700 0.137 0.000 0.767 22 E HN 0.649 nan 8.360 nan 0.000 0.461 23 S N -2.025 113.787 115.700 0.186 0.000 2.615 23 S HA 0.533 5.003 4.470 -0.000 0.000 0.269 23 S C -0.950 173.687 174.600 0.061 0.000 1.161 23 S CA -0.776 57.503 58.200 0.133 0.000 0.817 23 S CB 2.262 65.545 63.200 0.139 0.000 1.131 23 S HN 0.093 nan 8.310 nan 0.000 0.467 24 T N 1.764 116.321 114.554 0.004 0.000 2.993 24 T HA 0.577 4.927 4.350 -0.000 0.000 0.312 24 T C -1.682 173.009 174.700 -0.015 0.000 1.115 24 T CA -0.634 61.470 62.100 0.006 0.000 1.027 24 T CB 1.561 70.433 68.868 0.007 0.000 1.116 24 T HN 0.677 nan 8.240 nan 0.000 0.464 25 D N 0.978 121.404 120.400 0.042 0.000 2.423 25 D HA 0.627 5.267 4.640 -0.000 0.000 0.255 25 D C -0.418 175.935 176.300 0.088 0.000 1.174 25 D CA -0.372 53.693 54.000 0.107 0.000 1.008 25 D CB 1.046 42.004 40.800 0.264 0.000 1.101 25 D HN 0.328 nan 8.370 nan 0.000 0.516 26 V N -0.118 119.806 119.914 0.016 0.000 2.882 26 V HA 0.300 4.420 4.120 -0.000 0.000 0.295 26 V C -2.869 172.910 176.094 -0.525 0.000 1.273 26 V CA -2.009 60.161 62.300 -0.216 0.000 0.949 26 V CB 2.380 34.093 31.823 -0.183 0.000 1.071 26 V HN 0.289 nan 8.190 nan 0.000 0.432 27 P HA 0.077 nan 4.420 nan 0.000 0.257 27 P C 0.066 177.121 177.300 -0.408 0.000 1.153 27 P CA 1.053 63.648 63.100 -0.840 0.000 0.762 27 P CB 0.215 31.609 31.700 -0.510 0.000 0.743 28 A N 3.722 126.367 122.820 -0.293 0.000 2.613 28 A HA 0.307 4.627 4.320 -0.000 0.000 0.230 28 A C 0.618 178.140 177.584 -0.102 0.000 1.051 28 A CA 1.017 52.979 52.037 -0.125 0.000 0.754 28 A CB -0.268 18.712 19.000 -0.034 0.000 0.979 28 A HN 0.502 nan 8.150 nan 0.000 0.510 29 S N 0.384 116.043 115.700 -0.069 0.000 2.546 29 S HA 0.268 4.738 4.470 -0.000 0.000 0.303 29 S C 0.603 175.202 174.600 -0.002 0.000 1.067 29 S CA 0.145 58.326 58.200 -0.030 0.000 0.944 29 S CB 0.534 63.709 63.200 -0.041 0.000 1.155 29 S HN 1.120 nan 8.310 nan 0.000 0.449 30 R N 3.141 123.666 120.500 0.041 0.000 2.112 30 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 30 R C 1.622 177.989 176.300 0.111 0.000 1.137 30 R CA 2.519 58.660 56.100 0.069 0.000 0.944 30 R CB -0.622 29.723 30.300 0.076 0.000 0.857 30 R HN 0.631 nan 8.270 nan 0.000 0.435 31 F N 1.624 121.555 119.950 -0.032 0.000 2.134 31 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 31 F C 1.919 177.687 175.800 -0.053 0.000 1.097 31 F CA 1.576 59.556 58.000 -0.034 0.000 1.264 31 F CB -0.206 38.775 39.000 -0.031 0.000 1.001 31 F HN 0.011 nan 8.300 nan 0.000 0.479 32 K N 0.164 120.481 120.400 -0.138 0.000 2.032 32 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 32 K C 2.054 178.478 176.600 -0.292 0.000 1.048 32 K CA 1.808 57.931 56.287 -0.273 0.000 0.927 32 K CB -0.378 32.009 32.500 -0.189 0.000 0.712 32 K HN 0.347 nan 8.250 nan 0.000 0.441 33 E N 0.741 120.818 120.200 -0.206 0.000 2.048 33 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 33 E C 1.992 178.496 176.600 -0.160 0.000 1.021 33 E CA 1.363 57.634 56.400 -0.215 0.000 0.825 33 E CB -0.057 29.620 29.700 -0.038 0.000 0.756 33 E HN 0.284 nan 8.360 nan 0.000 0.454 34 E N 0.677 120.818 120.200 -0.098 0.000 2.048 34 E HA -0.221 4.129 4.350 -0.000 0.000 0.202 34 E C 2.245 178.769 176.600 -0.125 0.000 1.021 34 E CA 1.054 57.416 56.400 -0.063 0.000 0.825 34 E CB -0.640 29.036 29.700 -0.040 0.000 0.756 34 E HN 0.411 nan 8.360 nan 0.000 0.454 35 I N 0.794 121.202 120.570 -0.271 0.000 2.597 35 I HA -0.284 3.886 4.170 -0.000 0.000 0.262 35 I C 2.317 178.326 176.117 -0.180 0.000 1.194 35 I CA 0.849 61.989 61.300 -0.266 0.000 1.437 35 I CB -0.320 37.448 38.000 -0.386 0.000 1.096 35 I HN 0.047 nan 8.210 nan 0.000 0.451 36 L N 0.148 121.256 121.223 -0.191 0.000 2.189 36 L HA -0.034 4.306 4.340 -0.000 0.000 0.199 36 L C 2.748 179.687 176.870 0.115 0.000 1.074 36 L CA 0.603 55.352 54.840 -0.152 0.000 0.783 36 L CB -0.557 41.142 42.059 -0.601 0.000 0.955 36 L HN 0.193 nan 8.230 nan 0.000 0.460 37 R N 1.233 121.846 120.500 0.189 0.000 2.159 37 R HA -0.244 4.096 4.340 -0.000 0.000 0.252 37 R C 1.911 178.299 176.300 0.147 0.000 1.144 37 R CA 2.295 58.541 56.100 0.243 0.000 0.961 37 R CB -0.876 29.521 30.300 0.162 0.000 0.877 37 R HN 0.317 nan 8.270 nan 0.000 0.444 38 I N 0.156 120.781 120.570 0.091 0.000 2.584 38 I HA -0.108 4.062 4.170 -0.000 0.000 0.255 38 I C 2.264 178.451 176.117 0.118 0.000 1.145 38 I CA 0.224 61.574 61.300 0.084 0.000 1.462 38 I CB -0.159 37.871 38.000 0.051 0.000 1.102 38 I HN 0.155 nan 8.210 nan 0.000 0.433 39 L N 1.365 122.646 121.223 0.096 0.000 2.013 39 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 39 L C 2.460 179.484 176.870 0.258 0.000 1.073 39 L CA 2.393 57.309 54.840 0.128 0.000 0.753 39 L CB -0.624 41.443 42.059 0.013 0.000 0.890 39 L HN 0.212 nan 8.230 nan 0.000 0.432 40 A N -0.908 122.035 122.820 0.206 0.000 1.878 40 A HA -0.119 4.201 4.320 -0.000 0.000 0.213 40 A C 2.428 180.085 177.584 0.123 0.000 1.192 40 A CA 0.932 53.080 52.037 0.186 0.000 0.619 40 A CB -0.626 18.492 19.000 0.198 0.000 0.837 40 A HN 0.445 nan 8.150 nan 0.000 0.446 41 R N -0.235 120.332 120.500 0.111 0.000 2.350 41 R HA -0.168 4.172 4.340 -0.000 0.000 0.246 41 R C 0.357 176.688 176.300 0.052 0.000 1.182 41 R CA 1.587 57.728 56.100 0.070 0.000 1.030 41 R CB -0.024 30.318 30.300 0.069 0.000 0.861 41 R HN 0.362 nan 8.270 nan 0.000 0.483 42 E N -0.874 119.367 120.200 0.069 0.000 2.548 42 E HA 0.111 4.461 4.350 -0.000 0.000 0.206 42 E C 0.162 176.673 176.600 -0.149 0.000 1.005 42 E CA 0.513 56.917 56.400 0.007 0.000 0.951 42 E CB 1.155 30.910 29.700 0.092 0.000 1.035 42 E HN 0.503 nan 8.360 nan 0.000 0.470 43 G N 1.290 110.030 108.800 -0.100 0.000 2.248 43 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 43 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 43 G C 0.276 174.995 174.900 -0.302 0.000 1.082 43 G CA 0.083 45.080 45.100 -0.171 0.000 0.863 43 G HN 0.263 nan 8.290 nan 0.000 0.495 44 F N -0.294 119.666 119.950 0.017 0.000 2.717 44 F HA 0.442 4.969 4.527 0.000 0.000 0.297 44 F C 1.553 177.338 175.800 -0.026 0.000 1.113 44 F CA 0.639 58.632 58.000 -0.011 0.000 1.319 44 F CB 0.401 39.393 39.000 -0.015 0.000 1.097 44 F HN 0.469 nan 8.300 nan 0.000 0.595 45 I N -4.324 116.344 120.570 0.163 0.000 3.195 45 I HA 0.391 4.561 4.170 -0.000 0.000 0.313 45 I C 0.238 176.434 176.117 0.132 0.000 1.237 45 I CA -1.014 60.367 61.300 0.136 0.000 0.963 45 I CB 2.107 40.200 38.000 0.154 0.000 1.278 45 I HN -0.332 nan 8.210 nan 0.000 0.460 46 K N 1.280 121.779 120.400 0.165 0.000 2.186 46 K HA 0.489 4.809 4.320 -0.000 0.000 0.202 46 K C 0.717 177.415 176.600 0.164 0.000 1.052 46 K CA 0.905 57.281 56.287 0.148 0.000 0.965 46 K CB 0.099 32.692 32.500 0.154 0.000 0.746 46 K HN 0.939 nan 8.250 nan 0.000 0.457 47 G N -0.726 108.227 108.800 0.255 0.000 2.368 47 G HA2 0.276 4.235 3.960 -0.000 0.000 0.269 47 G HA3 0.276 4.235 3.960 -0.000 0.000 0.269 47 G C -1.954 173.120 174.900 0.290 0.000 1.291 47 G CA -0.510 44.698 45.100 0.179 0.000 0.903 47 G HN 0.158 nan 8.290 nan 0.000 0.483 48 Y N -1.937 118.450 120.300 0.145 0.000 2.970 48 Y HA 0.680 5.230 4.550 0.000 0.000 0.396 48 Y C -0.920 175.016 175.900 0.061 0.000 1.171 48 Y CA -0.402 57.691 58.100 -0.012 0.000 1.197 48 Y CB 0.405 38.806 38.460 -0.099 0.000 1.550 48 Y HN 1.225 nan 8.280 nan 0.000 0.470 49 E N 0.430 120.797 120.200 0.279 0.000 2.408 49 E HA 0.553 4.903 4.350 -0.000 0.000 0.266 49 E C -1.522 175.201 176.600 0.205 0.000 1.025 49 E CA -1.513 55.004 56.400 0.195 0.000 0.881 49 E CB 1.666 31.444 29.700 0.130 0.000 1.660 49 E HN 0.705 nan 8.360 nan 0.000 0.458 50 R N 1.432 122.017 120.500 0.141 0.000 3.570 50 R HA 0.229 4.569 4.340 -0.000 0.000 0.233 50 R C 0.902 177.262 176.300 0.100 0.000 1.492 50 R CA -0.164 56.005 56.100 0.116 0.000 1.504 50 R CB 0.283 30.639 30.300 0.094 0.000 1.314 50 R HN 0.425 nan 8.270 nan 0.000 0.687 51 V N -1.677 118.302 119.914 0.108 0.000 4.875 51 V HA 0.310 4.430 4.120 -0.000 0.000 0.260 51 V C 0.401 176.544 176.094 0.082 0.000 1.090 51 V CA 0.266 62.620 62.300 0.090 0.000 0.710 51 V CB 0.186 32.060 31.823 0.085 0.000 1.136 51 V HN 0.543 nan 8.190 nan 0.000 0.336 52 D N -3.860 116.574 120.400 0.056 0.000 2.983 52 D HA 0.449 5.089 4.640 -0.000 0.000 0.269 52 D C -1.733 174.519 176.300 -0.080 0.000 1.121 52 D CA -0.066 53.952 54.000 0.030 0.000 0.724 52 D CB 1.371 42.191 40.800 0.033 0.000 1.381 52 D HN 0.607 nan 8.370 nan 0.000 0.442 53 V N 3.142 122.978 119.914 -0.130 0.000 2.818 53 V HA 0.355 4.475 4.120 -0.000 0.000 0.256 53 V C -1.095 174.928 176.094 -0.118 0.000 0.925 53 V CA -0.564 61.609 62.300 -0.211 0.000 0.908 53 V CB 1.385 32.907 31.823 -0.501 0.000 1.052 53 V HN 0.790 nan 8.190 nan 0.000 0.498 54 D N 2.744 123.111 120.400 -0.055 0.000 2.813 54 D HA -0.130 4.510 4.640 -0.000 0.000 0.241 54 D C 1.265 177.570 176.300 0.007 0.000 1.071 54 D CA 1.265 55.252 54.000 -0.021 0.000 0.747 54 D CB -1.172 39.615 40.800 -0.021 0.000 1.077 54 D HN 1.341 nan 8.370 nan 0.000 0.436 55 G N 0.109 108.916 108.800 0.012 0.000 2.200 55 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.268 55 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.268 55 G C 0.276 175.204 174.900 0.047 0.000 0.986 55 G CA 1.202 46.318 45.100 0.027 0.000 0.677 55 G HN 0.470 nan 8.290 nan 0.000 0.532 56 K N 1.741 122.180 120.400 0.066 0.000 2.404 56 K HA 0.404 4.724 4.320 -0.000 0.000 0.257 56 K C -2.117 174.611 176.600 0.213 0.000 1.026 56 K CA -1.948 54.413 56.287 0.124 0.000 0.951 56 K CB 2.051 34.641 32.500 0.150 0.000 1.203 56 K HN 0.115 nan 8.250 nan 0.000 0.446 57 P HA -0.133 nan 4.420 nan 0.000 0.266 57 P C -0.982 176.498 177.300 0.301 0.000 1.186 57 P CA 0.459 63.665 63.100 0.178 0.000 0.767 57 P CB 0.477 32.230 31.700 0.089 0.000 0.820 58 Y N 0.481 120.779 120.300 -0.002 0.000 2.715 58 Y HA 0.551 5.101 4.550 -0.000 0.000 0.331 58 Y C -0.092 175.795 175.900 -0.021 0.000 1.197 58 Y CA -0.923 57.166 58.100 -0.018 0.000 1.079 58 Y CB 1.553 40.003 38.460 -0.018 0.000 1.298 58 Y HN 0.124 nan 8.280 nan 0.000 0.477 59 L N 2.174 123.448 121.223 0.085 0.000 2.406 59 L HA 0.560 4.900 4.340 -0.000 0.000 0.272 59 L C -0.715 176.145 176.870 -0.018 0.000 0.980 59 L CA -0.695 54.148 54.840 0.005 0.000 0.831 59 L CB 2.130 44.107 42.059 -0.137 0.000 1.253 59 L HN 0.439 nan 8.230 nan 0.000 0.406 60 R N 2.436 122.909 120.500 -0.046 0.000 2.229 60 R HA 0.588 4.928 4.340 -0.000 0.000 0.328 60 R C -1.222 174.842 176.300 -0.394 0.000 1.009 60 R CA -0.497 55.486 56.100 -0.194 0.000 0.864 60 R CB 1.572 31.745 30.300 -0.212 0.000 1.085 60 R HN 0.384 nan 8.270 nan 0.000 0.453 61 V N 6.349 126.066 119.914 -0.328 0.000 2.328 61 V HA 0.223 4.343 4.120 -0.000 0.000 0.278 61 V C -0.914 175.033 176.094 -0.245 0.000 1.021 61 V CA -0.672 61.477 62.300 -0.252 0.000 0.838 61 V CB 0.873 32.621 31.823 -0.125 0.000 0.999 61 V HN 0.627 nan 8.190 nan 0.000 0.447 62 Y N 5.202 125.576 120.300 0.124 0.000 2.452 62 Y HA 0.375 4.925 4.550 -0.000 0.000 0.348 62 Y C 0.374 176.340 175.900 0.110 0.000 0.985 62 Y CA -1.130 57.037 58.100 0.112 0.000 1.214 62 Y CB 0.209 38.727 38.460 0.097 0.000 1.136 62 Y HN 0.327 nan 8.280 nan 0.000 0.523 63 L N 3.488 124.861 121.223 0.250 0.000 2.464 63 L HA 0.261 4.601 4.340 -0.000 0.000 0.264 63 L C 0.268 177.238 176.870 0.168 0.000 1.199 63 L CA -0.320 54.608 54.840 0.148 0.000 0.818 63 L CB 0.416 42.566 42.059 0.151 0.000 1.102 63 L HN 0.602 nan 8.230 nan 0.000 0.473 64 K N 0.776 121.130 120.400 -0.077 0.000 2.316 64 K HA 0.568 4.888 4.320 -0.000 0.000 0.251 64 K C -1.554 174.889 176.600 -0.261 0.000 0.934 64 K CA -0.465 55.820 56.287 -0.004 0.000 0.802 64 K CB 1.639 34.142 32.500 0.005 0.000 1.171 64 K HN 0.335 nan 8.250 nan 0.000 0.426 65 Y N -0.465 119.855 120.300 0.033 0.000 2.805 65 Y HA 0.518 5.068 4.550 -0.000 0.000 0.323 65 Y C 0.612 176.499 175.900 -0.022 0.000 1.279 65 Y CA -0.870 57.232 58.100 0.003 0.000 1.103 65 Y CB 1.297 39.747 38.460 -0.017 0.000 1.324 65 Y HN 0.692 nan 8.280 nan 0.000 0.498 66 G N 0.289 109.173 108.800 0.140 0.000 2.511 66 G HA2 0.584 4.544 3.960 -0.000 0.000 0.316 66 G HA3 0.584 4.544 3.960 -0.000 0.000 0.316 66 G C -2.712 172.202 174.900 0.024 0.000 1.210 66 G CA -1.760 43.376 45.100 0.060 0.000 0.969 66 G HN 0.350 nan 8.290 nan 0.000 0.492 67 P HA 0.109 nan 4.420 nan 0.000 0.268 67 P C 0.091 177.370 177.300 -0.035 0.000 1.205 67 P CA -0.359 62.734 63.100 -0.011 0.000 0.771 67 P CB 0.953 32.652 31.700 -0.002 0.000 0.858 68 R N 2.613 123.082 120.500 -0.053 0.000 2.619 68 R HA -0.024 4.316 4.340 -0.000 0.000 0.268 68 R C 0.467 176.742 176.300 -0.042 0.000 0.990 68 R CA 0.522 56.581 56.100 -0.068 0.000 1.092 68 R CB 0.329 30.592 30.300 -0.062 0.000 0.935 68 R HN 0.497 nan 8.270 nan 0.000 0.415 69 R N 1.424 121.898 120.500 -0.042 0.000 2.719 69 R HA 0.293 4.633 4.340 -0.000 0.000 0.233 69 R C -0.477 175.815 176.300 -0.012 0.000 1.257 69 R CA -0.822 55.267 56.100 -0.019 0.000 1.109 69 R CB 0.825 31.119 30.300 -0.010 0.000 1.447 69 R HN 0.523 nan 8.270 nan 0.000 0.537 70 Q N -0.059 119.739 119.800 -0.003 0.000 2.345 70 Q HA 0.464 4.804 4.340 -0.000 0.000 0.268 70 Q C -0.073 175.930 176.000 0.005 0.000 1.054 70 Q CA -0.129 55.674 55.803 0.000 0.000 0.835 70 Q CB 2.175 30.915 28.738 0.002 0.000 1.339 70 Q HN 0.840 nan 8.270 nan 0.000 0.447 71 G N 2.288 111.091 108.800 0.005 0.000 2.685 71 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.387 71 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.387 71 G C -2.607 172.299 174.900 0.010 0.000 1.324 71 G CA -1.225 43.880 45.100 0.009 0.000 0.878 71 G HN 0.471 nan 8.290 nan 0.000 0.527 72 P HA 0.346 nan 4.420 nan 0.000 0.263 72 P C 0.077 177.390 177.300 0.021 0.000 1.175 72 P CA 1.481 64.591 63.100 0.016 0.000 0.761 72 P CB 0.407 32.118 31.700 0.018 0.000 0.794 73 D N 3.570 123.984 120.400 0.023 0.000 3.133 73 D HA -0.114 4.526 4.640 -0.000 0.000 0.239 73 D C -1.394 174.921 176.300 0.025 0.000 1.136 73 D CA 0.056 54.076 54.000 0.032 0.000 0.898 73 D CB -0.367 40.460 40.800 0.045 0.000 0.959 73 D HN 0.289 nan 8.370 nan 0.000 0.415 74 P HA -0.101 nan 4.420 nan 0.000 0.244 74 P C 0.224 177.493 177.300 -0.051 0.000 1.211 74 P CA 0.163 63.253 63.100 -0.016 0.000 0.760 74 P CB 0.049 31.736 31.700 -0.021 0.000 0.961 75 R N 2.226 122.709 120.500 -0.028 0.000 2.502 75 R HA 0.108 4.448 4.340 -0.000 0.000 0.292 75 R C -1.780 174.408 176.300 -0.187 0.000 0.998 75 R CA -1.135 54.896 56.100 -0.115 0.000 1.056 75 R CB -0.461 29.940 30.300 0.168 0.000 0.939 75 R HN 0.267 nan 8.270 nan 0.000 0.411 76 P HA -0.036 nan 4.420 nan 0.000 0.272 76 P C -0.404 176.843 177.300 -0.088 0.000 1.230 76 P CA -0.162 62.802 63.100 -0.227 0.000 0.788 76 P CB 0.689 32.234 31.700 -0.257 0.000 0.949 77 E N 1.002 121.214 120.200 0.020 0.000 2.421 77 E HA 0.044 4.394 4.350 -0.000 0.000 0.253 77 E C -0.381 176.259 176.600 0.068 0.000 1.277 77 E CA -0.230 56.221 56.400 0.086 0.000 0.968 77 E CB 0.461 30.228 29.700 0.112 0.000 1.040 77 E HN 0.386 nan 8.360 nan 0.000 0.512 78 Q N -0.078 119.677 119.800 -0.074 0.000 2.458 78 Q HA 0.264 4.604 4.340 -0.000 0.000 0.282 78 Q C 0.472 176.252 176.000 -0.366 0.000 1.106 78 Q CA -0.807 54.899 55.803 -0.162 0.000 0.814 78 Q CB 2.174 30.841 28.738 -0.118 0.000 1.425 78 Q HN 0.422 nan 8.270 nan 0.000 0.437 79 V N 0.631 120.412 119.914 -0.221 0.000 2.871 79 V HA 0.004 4.124 4.120 -0.000 0.000 0.256 79 V C 0.499 176.641 176.094 0.079 0.000 1.082 79 V CA 1.261 63.517 62.300 -0.074 0.000 1.105 79 V CB 0.036 31.828 31.823 -0.051 0.000 0.713 79 V HN 0.524 nan 8.190 nan 0.000 0.473 80 I N -0.315 120.203 120.570 -0.087 0.000 2.495 80 I HA 0.314 4.484 4.170 -0.000 0.000 0.277 80 I C 0.481 176.520 176.117 -0.130 0.000 1.045 80 I CA -0.401 60.890 61.300 -0.016 0.000 1.135 80 I CB 1.219 39.166 38.000 -0.088 0.000 1.241 80 I HN 0.175 nan 8.210 nan 0.000 0.469 81 H N 2.073 121.149 119.070 0.011 0.000 2.525 81 H HA 0.158 4.714 4.556 -0.000 0.000 0.275 81 H C 0.019 175.221 175.328 -0.210 0.000 0.984 81 H CA 0.420 56.454 56.048 -0.024 0.000 1.264 81 H CB 0.067 29.890 29.762 0.102 0.000 1.432 81 H HN 0.560 nan 8.280 nan 0.000 0.549 82 H N -0.448 118.340 119.070 -0.470 0.000 3.128 82 H HA 0.420 4.976 4.556 -0.000 0.000 0.336 82 H C -1.719 173.167 175.328 -0.736 0.000 1.026 82 H CA -0.973 54.597 56.048 -0.797 0.000 1.376 82 H CB 0.823 29.646 29.762 -1.565 0.000 1.882 82 H HN 0.196 nan 8.280 nan 0.000 0.479 83 I N 5.057 125.085 120.570 -0.904 0.000 2.647 83 I HA 0.677 4.847 4.170 -0.000 0.000 0.295 83 I C -1.675 174.016 176.117 -0.711 0.000 1.078 83 I CA -0.826 60.035 61.300 -0.731 0.000 1.048 83 I CB 1.435 39.154 38.000 -0.467 0.000 1.239 83 I HN 0.813 nan 8.210 nan 0.000 0.421 84 R N 6.638 126.826 120.500 -0.520 0.000 2.808 84 R HA 0.290 4.630 4.340 -0.000 0.000 0.254 84 R C -1.525 174.671 176.300 -0.173 0.000 1.145 84 R CA -0.755 55.156 56.100 -0.316 0.000 1.066 84 R CB 1.415 31.541 30.300 -0.291 0.000 1.268 84 R HN 0.838 nan 8.270 nan 0.000 0.447 85 R N 4.425 124.851 120.500 -0.124 0.000 2.643 85 R HA 0.103 4.443 4.340 -0.000 0.000 0.270 85 R C 0.568 176.842 176.300 -0.044 0.000 1.061 85 R CA -0.051 56.003 56.100 -0.077 0.000 1.107 85 R CB 0.523 30.785 30.300 -0.065 0.000 0.999 85 R HN 0.555 nan 8.270 nan 0.000 0.460 86 I N 0.986 121.541 120.570 -0.026 0.000 3.341 86 I HA 0.005 4.175 4.170 -0.000 0.000 0.243 86 I C 0.980 177.084 176.117 -0.023 0.000 1.094 86 I CA 0.456 61.748 61.300 -0.012 0.000 1.507 86 I CB -1.603 36.398 38.000 0.002 0.000 1.441 86 I HN 0.476 nan 8.210 nan 0.000 0.465 87 S N 3.014 118.701 115.700 -0.022 0.000 2.481 87 S HA 0.102 4.572 4.470 -0.000 0.000 0.282 87 S C 0.144 174.726 174.600 -0.029 0.000 1.243 87 S CA -0.059 58.115 58.200 -0.043 0.000 1.078 87 S CB -0.195 62.988 63.200 -0.028 0.000 0.916 87 S HN 0.165 nan 8.310 nan 0.000 0.495 88 K N 4.910 125.286 120.400 -0.041 0.000 2.288 88 K HA 0.445 4.765 4.320 -0.000 0.000 0.234 88 K C -1.663 174.922 176.600 -0.026 0.000 1.037 88 K CA -2.206 54.064 56.287 -0.028 0.000 0.914 88 K CB 0.564 33.047 32.500 -0.029 0.000 1.197 88 K HN 0.313 nan 8.250 nan 0.000 0.471 89 P HA -0.037 nan 4.420 nan 0.000 0.231 89 P C 0.618 177.906 177.300 -0.020 0.000 1.168 89 P CA 0.930 64.022 63.100 -0.012 0.000 0.779 89 P CB 0.277 31.973 31.700 -0.007 0.000 0.844 90 G N -0.624 108.161 108.800 -0.025 0.000 3.020 90 G HA2 0.029 3.989 3.960 -0.000 0.000 0.217 90 G HA3 0.029 3.989 3.960 -0.000 0.000 0.217 90 G C 0.785 175.662 174.900 -0.038 0.000 1.144 90 G CA -0.168 44.916 45.100 -0.026 0.000 0.760 90 G HN 0.194 nan 8.290 nan 0.000 0.548 91 R N 0.849 121.317 120.500 -0.053 0.000 2.797 91 R HA 0.232 4.572 4.340 -0.000 0.000 0.274 91 R C -0.601 175.625 176.300 -0.124 0.000 1.652 91 R CA -0.721 55.333 56.100 -0.076 0.000 1.175 91 R CB 0.535 30.799 30.300 -0.060 0.000 1.283 91 R HN -0.036 nan 8.270 nan 0.000 0.513 92 R N 1.720 122.108 120.500 -0.185 0.000 2.643 92 R HA 0.229 4.569 4.340 -0.000 0.000 0.270 92 R C -0.300 175.718 176.300 -0.469 0.000 1.061 92 R CA -0.401 55.484 56.100 -0.359 0.000 1.107 92 R CB 0.884 30.888 30.300 -0.493 0.000 0.999 92 R HN 0.231 nan 8.270 nan 0.000 0.460 93 V N 4.465 124.074 119.914 -0.507 0.000 2.439 93 V HA 0.237 4.357 4.120 -0.000 0.000 0.277 93 V C -1.244 174.706 176.094 -0.240 0.000 1.008 93 V CA -0.871 61.232 62.300 -0.328 0.000 0.846 93 V CB 0.379 32.124 31.823 -0.131 0.000 1.031 93 V HN 0.497 nan 8.190 nan 0.000 0.441 94 Y N 3.402 123.709 120.300 0.011 0.000 2.342 94 Y HA 0.751 5.301 4.550 -0.000 0.000 0.334 94 Y C 0.239 176.146 175.900 0.012 0.000 1.067 94 Y CA -1.487 56.620 58.100 0.012 0.000 1.128 94 Y CB 1.946 40.410 38.460 0.007 0.000 1.200 94 Y HN 0.474 nan 8.280 nan 0.000 0.464 95 V N -0.082 119.936 119.914 0.174 0.000 2.709 95 V HA 1.008 5.128 4.120 -0.000 0.000 0.308 95 V C 0.243 176.385 176.094 0.080 0.000 1.062 95 V CA -0.840 61.520 62.300 0.100 0.000 0.901 95 V CB 1.327 33.191 31.823 0.069 0.000 1.003 95 V HN 0.911 nan 8.190 nan 0.000 0.425 96 G N 1.242 110.077 108.800 0.059 0.000 2.570 96 G HA2 0.349 4.309 3.960 -0.000 0.000 0.276 96 G HA3 0.349 4.309 3.960 -0.000 0.000 0.276 96 G C 0.788 175.709 174.900 0.036 0.000 1.346 96 G CA 0.144 45.269 45.100 0.041 0.000 1.034 96 G HN 1.296 nan 8.290 nan 0.000 0.512 97 V N -0.303 119.627 119.914 0.027 0.000 2.379 97 V HA -0.014 4.106 4.120 -0.000 0.000 0.245 97 V C 2.481 178.589 176.094 0.023 0.000 1.044 97 V CA 1.902 64.216 62.300 0.025 0.000 1.036 97 V CB -0.523 31.311 31.823 0.019 0.000 0.664 97 V HN 0.675 nan 8.190 nan 0.000 0.453 98 K N -0.068 120.344 120.400 0.020 0.000 2.640 98 K HA -0.121 4.199 4.320 -0.000 0.000 0.193 98 K C 1.026 177.637 176.600 0.019 0.000 1.036 98 K CA 0.908 57.205 56.287 0.018 0.000 0.962 98 K CB 0.083 32.592 32.500 0.015 0.000 0.791 98 K HN 0.634 nan 8.250 nan 0.000 0.491 99 E N -0.162 120.053 120.200 0.024 0.000 2.933 99 E HA 0.260 4.610 4.350 -0.000 0.000 0.246 99 E C -0.125 176.490 176.600 0.026 0.000 1.066 99 E CA -0.495 55.920 56.400 0.024 0.000 0.984 99 E CB 0.282 29.998 29.700 0.028 0.000 2.860 99 E HN 0.031 nan 8.360 nan 0.000 0.586 100 I N 2.748 123.338 120.570 0.033 0.000 7.450 100 I HA -0.182 3.988 4.170 -0.000 0.000 0.126 100 I C -2.292 173.844 176.117 0.032 0.000 1.700 100 I CA -0.574 60.748 61.300 0.036 0.000 2.278 100 I CB -1.356 36.665 38.000 0.035 0.000 3.393 100 I HN 0.155 nan 8.210 nan 0.000 0.236 101 P HA -0.066 nan 4.420 nan 0.000 0.267 101 P C -0.209 177.107 177.300 0.027 0.000 1.175 101 P CA 0.315 63.433 63.100 0.030 0.000 0.763 101 P CB 0.401 32.124 31.700 0.038 0.000 0.795 102 R N 1.505 122.013 120.500 0.014 0.000 3.266 102 R HA 0.294 4.634 4.340 -0.000 0.000 0.224 102 R C -0.677 175.617 176.300 -0.010 0.000 1.525 102 R CA -0.697 55.404 56.100 0.002 0.000 1.364 102 R CB -0.657 29.637 30.300 -0.011 0.000 1.276 102 R HN 0.099 nan 8.270 nan 0.000 0.660 103 V N 2.761 122.682 119.914 0.011 0.000 2.540 103 V HA -0.046 4.074 4.120 -0.000 0.000 0.297 103 V C 1.099 177.135 176.094 -0.098 0.000 1.024 103 V CA -0.157 62.144 62.300 0.002 0.000 1.105 103 V CB 0.003 31.879 31.823 0.089 0.000 0.938 103 V HN 0.793 nan 8.190 nan 0.000 0.482 104 R N 4.554 124.905 120.500 -0.247 0.000 3.038 104 R HA -0.213 4.127 4.340 -0.000 0.000 0.242 104 R C 0.872 177.043 176.300 -0.214 0.000 0.866 104 R CA 0.690 56.558 56.100 -0.387 0.000 0.601 104 R CB -1.512 28.397 30.300 -0.651 0.000 1.107 104 R HN 0.761 nan 8.270 nan 0.000 0.492 105 R N -0.978 119.434 120.500 -0.145 0.000 3.591 105 R HA -0.282 4.058 4.340 -0.000 0.000 0.268 105 R C 1.291 177.551 176.300 -0.067 0.000 1.102 105 R CA 1.721 57.765 56.100 -0.094 0.000 0.732 105 R CB -1.828 28.413 30.300 -0.099 0.000 1.117 105 R HN 1.239 nan 8.270 nan 0.000 0.472 106 G N -0.936 107.831 108.800 -0.055 0.000 2.345 106 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.218 106 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.218 106 G C 0.890 175.784 174.900 -0.011 0.000 1.058 106 G CA 0.164 45.250 45.100 -0.022 0.000 0.632 106 G HN 0.284 nan 8.290 nan 0.000 0.508 107 L N 1.658 122.858 121.223 -0.038 0.000 2.450 107 L HA 0.196 4.536 4.340 -0.000 0.000 0.225 107 L C 2.100 179.003 176.870 0.055 0.000 1.145 107 L CA 1.337 56.169 54.840 -0.014 0.000 0.801 107 L CB -0.670 41.352 42.059 -0.062 0.000 0.924 107 L HN 0.585 nan 8.230 nan 0.000 0.447 108 G N -0.980 107.855 108.800 0.059 0.000 3.039 108 G HA2 0.639 4.599 3.960 -0.000 0.000 0.159 108 G HA3 0.639 4.599 3.960 -0.000 0.000 0.159 108 G C -1.033 173.998 174.900 0.219 0.000 1.284 108 G CA -0.359 44.867 45.100 0.209 0.000 0.996 108 G HN -0.022 nan 8.290 nan 0.000 0.592 109 I N -1.600 119.120 120.570 0.251 0.000 2.842 109 I HA 0.627 4.797 4.170 -0.000 0.000 0.297 109 I C -1.622 174.575 176.117 0.132 0.000 1.380 109 I CA -1.205 60.205 61.300 0.184 0.000 1.018 109 I CB 2.132 40.275 38.000 0.239 0.000 1.311 109 I HN 0.741 nan 8.210 nan 0.000 0.439 110 A N 8.181 131.056 122.820 0.091 0.000 2.466 110 A HA 0.673 4.993 4.320 -0.000 0.000 0.291 110 A C -0.808 176.804 177.584 0.047 0.000 1.234 110 A CA -0.487 51.588 52.037 0.065 0.000 0.752 110 A CB 0.390 19.430 19.000 0.065 0.000 1.153 110 A HN 0.591 nan 8.150 nan 0.000 0.458 111 I N 2.334 122.918 120.570 0.023 0.000 2.581 111 I HA 0.564 4.734 4.170 -0.000 0.000 0.288 111 I C -0.262 175.872 176.117 0.029 0.000 1.047 111 I CA -0.481 60.828 61.300 0.015 0.000 1.374 111 I CB 1.128 39.110 38.000 -0.029 0.000 1.423 111 I HN 0.659 nan 8.210 nan 0.000 0.549 112 L N 1.953 123.204 121.223 0.047 0.000 2.643 112 L HA 0.466 4.806 4.340 -0.000 0.000 0.257 112 L C -0.616 176.317 176.870 0.104 0.000 0.922 112 L CA -0.561 54.327 54.840 0.079 0.000 0.909 112 L CB 1.664 43.770 42.059 0.077 0.000 1.424 112 L HN 0.421 nan 8.230 nan 0.000 0.422 113 S N 1.075 116.868 115.700 0.154 0.000 2.499 113 S HA 0.756 5.226 4.470 -0.000 0.000 0.275 113 S C 0.055 174.707 174.600 0.087 0.000 1.257 113 S CA 0.554 58.855 58.200 0.169 0.000 1.050 113 S CB 0.160 63.511 63.200 0.252 0.000 0.937 113 S HN 1.127 nan 8.310 nan 0.000 0.490 114 T N 0.894 115.485 114.554 0.063 0.000 2.864 114 T HA 0.465 4.815 4.350 -0.000 0.000 0.289 114 T C 0.445 175.151 174.700 0.010 0.000 1.082 114 T CA -0.377 61.737 62.100 0.024 0.000 1.009 114 T CB 1.025 69.909 68.868 0.027 0.000 1.234 114 T HN 0.550 nan 8.240 nan 0.000 0.526 115 S N -0.062 115.632 115.700 -0.010 0.000 3.048 115 S HA 0.254 4.724 4.470 -0.000 0.000 0.254 115 S C 0.357 174.958 174.600 0.001 0.000 1.084 115 S CA -0.454 57.737 58.200 -0.014 0.000 1.195 115 S CB -1.013 62.171 63.200 -0.026 0.000 0.870 115 S HN 0.744 nan 8.310 nan 0.000 0.483 116 K N 0.587 120.996 120.400 0.015 0.000 3.017 116 K HA 0.362 4.682 4.320 -0.000 0.000 0.178 116 K C 0.537 177.158 176.600 0.035 0.000 1.103 116 K CA 0.003 56.302 56.287 0.021 0.000 1.084 116 K CB 0.690 33.201 32.500 0.019 0.000 0.711 116 K HN 0.483 nan 8.250 nan 0.000 0.416 117 G N 0.568 109.395 108.800 0.045 0.000 2.681 117 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 117 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 117 G C -0.551 174.401 174.900 0.086 0.000 1.353 117 G CA -0.683 44.459 45.100 0.070 0.000 0.872 117 G HN 0.004 nan 8.290 nan 0.000 0.557 118 V N 0.903 120.873 119.914 0.094 0.000 2.567 118 V HA 0.748 4.868 4.120 -0.000 0.000 0.289 118 V C 0.920 177.048 176.094 0.056 0.000 1.049 118 V CA -0.052 62.298 62.300 0.084 0.000 0.969 118 V CB 0.989 32.844 31.823 0.054 0.000 0.995 118 V HN 0.760 nan 8.190 nan 0.000 0.471 119 L N 2.645 123.900 121.223 0.053 0.000 2.397 119 L HA 0.712 5.052 4.340 -0.000 0.000 0.251 119 L C -0.047 176.851 176.870 0.047 0.000 1.064 119 L CA -0.786 54.082 54.840 0.047 0.000 0.859 119 L CB 2.630 44.716 42.059 0.045 0.000 1.468 119 L HN 0.698 nan 8.230 nan 0.000 0.411 120 T N -4.256 110.328 114.554 0.050 0.000 2.945 120 T HA 0.166 4.516 4.350 -0.000 0.000 0.286 120 T C 0.786 175.517 174.700 0.052 0.000 1.025 120 T CA -0.321 61.813 62.100 0.056 0.000 1.039 120 T CB 1.431 70.341 68.868 0.070 0.000 1.068 120 T HN 0.811 nan 8.240 nan 0.000 0.497 121 D N 2.132 122.565 120.400 0.055 0.000 2.200 121 D HA -0.328 4.312 4.640 -0.000 0.000 0.192 121 D C 1.582 177.907 176.300 0.041 0.000 1.008 121 D CA 1.503 55.531 54.000 0.048 0.000 0.872 121 D CB -0.123 40.707 40.800 0.050 0.000 0.923 121 D HN 0.684 nan 8.370 nan 0.000 0.447 122 R N 0.681 121.206 120.500 0.042 0.000 2.057 122 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 122 R C 2.659 178.978 176.300 0.032 0.000 1.136 122 R CA 1.297 57.418 56.100 0.034 0.000 0.952 122 R CB -0.301 30.020 30.300 0.035 0.000 0.848 122 R HN 0.320 nan 8.270 nan 0.000 0.430 123 E N 0.578 120.799 120.200 0.036 0.000 2.267 123 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 123 E C 1.749 178.368 176.600 0.031 0.000 0.998 123 E CA 1.072 57.492 56.400 0.033 0.000 0.830 123 E CB -0.014 29.708 29.700 0.037 0.000 0.751 123 E HN 0.393 nan 8.360 nan 0.000 0.491 124 A N 0.849 123.689 122.820 0.033 0.000 1.984 124 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 124 A C 2.013 179.613 177.584 0.026 0.000 1.173 124 A CA 0.388 52.444 52.037 0.031 0.000 0.673 124 A CB -0.028 18.994 19.000 0.037 0.000 0.830 124 A HN 0.003 nan 8.150 nan 0.000 0.453 125 R N -0.144 120.372 120.500 0.026 0.000 2.193 125 R HA -0.024 4.316 4.340 -0.000 0.000 0.213 125 R C 2.083 178.394 176.300 0.019 0.000 1.055 125 R CA 1.309 57.422 56.100 0.022 0.000 0.995 125 R CB -0.113 30.200 30.300 0.022 0.000 0.893 125 R HN 0.530 nan 8.270 nan 0.000 0.459 126 K N 0.070 120.482 120.400 0.020 0.000 2.001 126 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 126 K C 1.362 177.972 176.600 0.016 0.000 1.048 126 K CA 0.929 57.227 56.287 0.018 0.000 0.932 126 K CB 0.166 32.677 32.500 0.020 0.000 0.715 126 K HN 0.116 nan 8.250 nan 0.000 0.437 127 L N 0.454 121.687 121.223 0.017 0.000 2.591 127 L HA 0.144 4.484 4.340 -0.000 0.000 0.228 127 L C 1.056 177.934 176.870 0.014 0.000 1.133 127 L CA 1.276 56.125 54.840 0.015 0.000 0.880 127 L CB -0.574 41.495 42.059 0.017 0.000 1.033 127 L HN 0.634 nan 8.230 nan 0.000 0.450 128 G N 0.891 109.700 108.800 0.015 0.000 2.179 128 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 128 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 128 G C 0.400 175.308 174.900 0.013 0.000 1.010 128 G CA 0.584 45.692 45.100 0.013 0.000 0.736 128 G HN 0.340 nan 8.290 nan 0.000 0.513 129 V N -2.715 117.208 119.914 0.016 0.000 3.096 129 V HA 1.076 5.196 4.120 -0.000 0.000 0.319 129 V C 0.784 176.891 176.094 0.021 0.000 1.103 129 V CA 0.003 62.312 62.300 0.014 0.000 1.016 129 V CB 1.849 33.679 31.823 0.012 0.000 1.090 129 V HN 1.203 nan 8.190 nan 0.000 0.449 130 G N -1.189 107.623 108.800 0.019 0.000 3.211 130 G HA2 0.948 4.908 3.960 -0.000 0.000 0.262 130 G HA3 0.948 4.908 3.960 -0.000 0.000 0.262 130 G C -0.185 174.733 174.900 0.030 0.000 1.352 130 G CA -0.308 44.811 45.100 0.032 0.000 1.004 130 G HN 1.803 nan 8.290 nan 0.000 0.559 131 G N -1.357 107.475 108.800 0.054 0.000 2.455 131 G HA2 0.328 4.288 3.960 -0.000 0.000 0.223 131 G HA3 0.328 4.288 3.960 -0.000 0.000 0.223 131 G C -1.390 173.612 174.900 0.171 0.000 1.226 131 G CA -0.226 44.905 45.100 0.051 0.000 0.948 131 G HN 0.688 nan 8.290 nan 0.000 0.478 132 E N 0.454 120.777 120.200 0.206 0.000 2.089 132 E HA 0.413 4.763 4.350 -0.000 0.000 0.284 132 E C -0.069 176.644 176.600 0.188 0.000 1.023 132 E CA -0.568 56.039 56.400 0.346 0.000 0.819 132 E CB 0.841 30.760 29.700 0.365 0.000 1.076 132 E HN 0.401 nan 8.360 nan 0.000 0.396 133 L N 7.552 128.857 121.223 0.138 0.000 2.449 133 L HA -0.042 4.298 4.340 -0.000 0.000 0.266 133 L C 1.125 178.031 176.870 0.061 0.000 1.321 133 L CA -0.491 54.398 54.840 0.082 0.000 1.194 133 L CB -0.120 41.973 42.059 0.057 0.000 1.384 133 L HN 0.818 nan 8.230 nan 0.000 0.438 134 I N 1.542 122.156 120.570 0.073 0.000 2.109 134 I HA -0.346 3.824 4.170 -0.000 0.000 0.233 134 I C 1.283 177.399 176.117 -0.002 0.000 1.005 134 I CA 1.675 63.003 61.300 0.047 0.000 1.294 134 I CB -1.294 36.718 38.000 0.020 0.000 1.005 134 I HN 0.732 nan 8.210 nan 0.000 0.392 135 C N -1.404 117.883 119.300 -0.022 0.000 3.213 135 C HA 0.757 5.217 4.460 -0.000 0.000 0.378 135 C C -0.893 174.075 174.990 -0.036 0.000 2.095 135 C CA -0.725 58.263 59.018 -0.050 0.000 1.161 135 C CB 1.525 29.201 27.740 -0.107 0.000 2.466 135 C HN 0.647 nan 8.230 nan 0.000 0.426 136 E N 0.289 120.446 120.200 -0.071 0.000 2.392 136 E HA 0.806 5.156 4.350 -0.000 0.000 0.279 136 E C -1.518 175.000 176.600 -0.136 0.000 0.964 136 E CA -0.731 55.661 56.400 -0.014 0.000 0.777 136 E CB 2.133 31.892 29.700 0.099 0.000 1.249 136 E HN 1.115 nan 8.360 nan 0.000 0.449 137 V N 0.304 120.179 119.914 -0.064 0.000 3.120 137 V HA 0.707 4.827 4.120 -0.000 0.000 0.303 137 V C -0.985 175.174 176.094 0.108 0.000 1.238 137 V CA -0.795 61.327 62.300 -0.297 0.000 1.008 137 V CB 1.447 32.849 31.823 -0.703 0.000 1.064 137 V HN 0.969 nan 8.190 nan 0.000 0.434 138 W N 0.000 121.310 121.300 0.017 0.000 2.388 138 W HA 0.000 4.660 4.660 0.000 0.000 0.303 138 W CA 0.000 57.548 57.345 0.338 0.000 1.226 138 W CB 0.000 29.596 29.460 0.226 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535