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 3ny0_1_A DATA FIRST_RESID 2 DATA SEQUENCE IIERLVGNLR DLNPLDFSVD HVDLEWFETR KKIARFKTRQ GKDIAIRLKD DATA SEQUENCE APKLGLSQGD ILFKEEKEII AVNILDSEVI HIQAKSVAEV AKICYEIGNR DATA SEQUENCE HAALYYGESQ FEFKTPFEKP TLALLEKLGV QNRVLSSKLD SKERLTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.168 176.117 0.085 0.000 1.063 2 I CA 0.000 61.351 61.300 0.085 0.000 1.566 2 I CB 0.000 38.033 38.000 0.055 0.000 1.214 3 I N 5.540 126.170 120.570 0.100 0.000 2.472 3 I HA 0.374 4.542 4.170 -0.003 0.000 0.290 3 I C 1.469 177.621 176.117 0.059 0.000 1.016 3 I CA 0.363 61.715 61.300 0.087 0.000 1.348 3 I CB 0.701 38.770 38.000 0.116 0.000 1.417 3 I HN 0.523 nan 8.210 nan 0.000 0.521 4 E N 4.607 124.828 120.200 0.035 0.000 2.444 4 E HA 0.235 4.583 4.350 -0.003 0.000 0.209 4 E C -0.198 176.414 176.600 0.019 0.000 0.806 4 E CA 0.171 56.586 56.400 0.025 0.000 1.240 4 E CB 1.073 30.781 29.700 0.014 0.000 1.238 4 E HN 0.535 nan 8.360 nan 0.000 0.591 5 R N 0.664 121.170 120.500 0.010 0.000 2.680 5 R HA 0.490 4.828 4.340 -0.003 0.000 0.269 5 R C -0.584 175.714 176.300 -0.003 0.000 1.026 5 R CA -0.679 55.423 56.100 0.003 0.000 0.889 5 R CB 1.465 31.762 30.300 -0.005 0.000 1.241 5 R HN -0.130 nan 8.270 nan 0.000 0.463 6 L N 1.830 123.052 121.223 -0.002 0.000 2.305 6 L HA 0.285 4.623 4.340 -0.003 0.000 0.281 6 L C 0.649 177.507 176.870 -0.019 0.000 1.085 6 L CA -0.834 54.002 54.840 -0.007 0.000 0.813 6 L CB 1.552 43.610 42.059 -0.002 0.000 1.157 6 L HN 0.442 nan 8.230 nan 0.000 0.436 7 V N 3.330 123.225 119.914 -0.030 0.000 3.099 7 V HA 0.258 4.376 4.120 -0.003 0.000 0.387 7 V C 1.157 177.227 176.094 -0.039 0.000 1.358 7 V CA 0.586 62.861 62.300 -0.041 0.000 1.528 7 V CB -1.369 30.418 31.823 -0.060 0.000 1.342 7 V HN 1.174 nan 8.190 nan 0.000 0.513 8 G N 1.062 109.846 108.800 -0.028 0.000 2.498 8 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.251 8 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.251 8 G C -0.258 174.625 174.900 -0.029 0.000 1.170 8 G CA 0.187 45.272 45.100 -0.026 0.000 0.944 8 G HN 0.638 nan 8.290 nan 0.000 0.567 9 N N -0.184 118.495 118.700 -0.035 0.000 2.264 9 N HA 0.408 5.146 4.740 -0.003 0.000 0.288 9 N C 1.598 177.076 175.510 -0.053 0.000 1.094 9 N CA -0.250 52.779 53.050 -0.034 0.000 0.817 9 N CB 1.763 40.240 38.487 -0.016 0.000 1.604 9 N HN 0.466 nan 8.380 nan 0.000 0.473 10 L N 2.342 123.530 121.223 -0.059 0.000 2.089 10 L HA -0.252 4.086 4.340 -0.003 0.000 0.213 10 L C 2.615 179.463 176.870 -0.037 0.000 1.079 10 L CA 1.490 56.287 54.840 -0.071 0.000 0.758 10 L CB -0.535 41.502 42.059 -0.036 0.000 0.891 10 L HN 0.612 nan 8.230 nan 0.000 0.433 11 R N 2.007 122.497 120.500 -0.017 0.000 2.094 11 R HA -0.209 4.129 4.340 -0.003 0.000 0.239 11 R C 0.557 176.855 176.300 -0.003 0.000 1.137 11 R CA 1.915 58.012 56.100 -0.004 0.000 0.943 11 R CB -1.347 28.952 30.300 -0.001 0.000 0.850 11 R HN 0.513 nan 8.270 nan 0.000 0.433 12 D N 2.482 122.877 120.400 -0.009 0.000 2.598 12 D HA 0.282 4.920 4.640 -0.003 0.000 0.231 12 D C 0.578 176.875 176.300 -0.005 0.000 1.127 12 D CA 0.447 54.444 54.000 -0.005 0.000 1.126 12 D CB -0.046 40.750 40.800 -0.007 0.000 1.124 12 D HN 0.517 nan 8.370 nan 0.000 0.485 13 L N 1.490 122.719 121.223 0.009 0.000 4.472 13 L HA -0.203 4.135 4.340 -0.003 0.000 0.559 13 L C 0.822 177.718 176.870 0.044 0.000 1.145 13 L CA 0.831 55.691 54.840 0.033 0.000 0.519 13 L CB -1.832 40.253 42.059 0.044 0.000 0.551 13 L HN 0.897 nan 8.230 nan 0.000 1.100 14 N N 0.071 118.834 118.700 0.105 0.000 2.469 14 N HA -0.077 4.661 4.740 -0.003 0.000 0.283 14 N C -1.873 173.731 175.510 0.157 0.000 1.326 14 N CA 0.607 53.737 53.050 0.134 0.000 0.646 14 N CB -0.778 37.644 38.487 -0.110 0.000 0.894 14 N HN 0.935 nan 8.380 nan 0.000 0.533 15 P HA 0.181 nan 4.420 nan 0.000 0.261 15 P C -0.451 176.958 177.300 0.182 0.000 1.268 15 P CA -0.097 63.095 63.100 0.153 0.000 0.833 15 P CB 0.277 32.039 31.700 0.103 0.000 1.231 16 L N 0.501 121.937 121.223 0.355 0.000 3.677 16 L HA -0.250 4.088 4.340 -0.003 0.000 0.593 16 L C 0.598 177.566 176.870 0.163 0.000 1.057 16 L CA 1.203 56.272 54.840 0.381 0.000 0.993 16 L CB -2.958 39.257 42.059 0.260 0.000 1.143 16 L HN 0.071 nan 8.230 nan 0.000 0.745 17 D N -0.378 120.061 120.400 0.065 0.000 3.081 17 D HA -0.258 4.380 4.640 -0.003 0.000 0.213 17 D C 0.296 176.456 176.300 -0.233 0.000 1.240 17 D CA 2.282 56.226 54.000 -0.094 0.000 2.076 17 D CB -0.830 39.891 40.800 -0.132 0.000 1.302 17 D HN 0.459 nan 8.370 nan 0.000 0.529 18 F N 0.535 120.486 119.950 0.002 0.000 2.461 18 F HA 0.534 5.060 4.527 -0.002 0.000 0.332 18 F C 1.177 176.971 175.800 -0.010 0.000 1.073 18 F CA -0.336 57.663 58.000 -0.003 0.000 1.017 18 F CB 1.245 40.243 39.000 -0.004 0.000 1.301 18 F HN -0.091 nan 8.300 nan 0.000 0.492 19 S N 0.397 116.210 115.700 0.188 0.000 2.541 19 S HA 0.698 5.166 4.470 -0.003 0.000 0.283 19 S C -1.160 173.471 174.600 0.052 0.000 1.196 19 S CA -0.502 57.751 58.200 0.088 0.000 1.062 19 S CB 0.854 64.081 63.200 0.045 0.000 1.009 19 S HN 0.392 nan 8.310 nan 0.000 0.502 20 V N 4.169 124.063 119.914 -0.034 0.000 2.531 20 V HA 0.452 4.570 4.120 -0.003 0.000 0.301 20 V C -0.787 175.162 176.094 -0.242 0.000 1.034 20 V CA -0.910 61.276 62.300 -0.189 0.000 0.865 20 V CB 1.853 33.475 31.823 -0.334 0.000 0.995 20 V HN 0.923 nan 8.190 nan 0.000 0.424 21 D N 2.135 122.389 120.400 -0.243 0.000 2.256 21 D HA 0.423 5.061 4.640 -0.003 0.000 0.240 21 D C -0.460 175.689 176.300 -0.252 0.000 1.062 21 D CA -0.173 53.717 54.000 -0.184 0.000 0.832 21 D CB 0.961 41.684 40.800 -0.128 0.000 1.135 21 D HN 0.657 nan 8.370 nan 0.000 0.484 22 H N 0.556 119.599 119.070 -0.045 0.000 2.508 22 H HA 0.581 5.135 4.556 -0.003 0.000 0.344 22 H C -0.405 174.873 175.328 -0.084 0.000 1.192 22 H CA -0.821 55.191 56.048 -0.060 0.000 1.290 22 H CB 1.628 31.359 29.762 -0.051 0.000 1.571 22 H HN 0.015 nan 8.280 nan 0.000 0.555 23 V N 2.033 121.956 119.914 0.014 0.000 2.349 23 V HA 0.124 4.243 4.120 -0.003 0.000 0.284 23 V C -0.596 175.410 176.094 -0.147 0.000 1.014 23 V CA -0.867 61.360 62.300 -0.122 0.000 0.826 23 V CB 1.171 32.828 31.823 -0.276 0.000 1.009 23 V HN 0.752 nan 8.190 nan 0.000 0.431 24 D N 5.566 125.908 120.400 -0.097 0.000 2.365 24 D HA 0.446 5.084 4.640 -0.003 0.000 0.237 24 D C -0.412 175.832 176.300 -0.093 0.000 1.190 24 D CA 0.193 54.147 54.000 -0.078 0.000 0.867 24 D CB 1.708 42.486 40.800 -0.037 0.000 1.050 24 D HN 0.379 nan 8.370 nan 0.000 0.491 25 L N 2.483 123.633 121.223 -0.122 0.000 2.329 25 L HA 0.245 4.583 4.340 -0.003 0.000 0.279 25 L C 0.821 177.598 176.870 -0.155 0.000 1.014 25 L CA -0.939 53.824 54.840 -0.128 0.000 0.814 25 L CB 1.965 43.936 42.059 -0.147 0.000 1.257 25 L HN 0.085 nan 8.230 nan 0.000 0.424 26 E N 2.498 122.535 120.200 -0.270 0.000 2.408 26 E HA -0.070 4.278 4.350 -0.003 0.000 0.259 26 E C 0.716 177.037 176.600 -0.464 0.000 1.110 26 E CA -0.118 55.982 56.400 -0.500 0.000 0.929 26 E CB 0.836 29.815 29.700 -1.203 0.000 0.971 26 E HN 0.655 nan 8.360 nan 0.000 0.438 27 W N 2.898 123.932 121.300 -0.444 0.000 2.321 27 W HA -0.234 4.423 4.660 -0.005 0.000 0.306 27 W C 1.065 177.528 176.519 -0.093 0.000 1.217 27 W CA 0.681 57.895 57.345 -0.219 0.000 1.257 27 W CB -0.992 28.386 29.460 -0.137 0.000 1.145 27 W HN 0.422 nan 8.180 nan 0.000 0.509 28 F N 1.380 120.778 119.950 -0.920 0.000 2.726 28 F HA 0.390 4.919 4.527 0.003 0.000 0.296 28 F C 1.063 176.674 175.800 -0.316 0.000 1.250 28 F CA -0.041 57.481 58.000 -0.798 0.000 1.434 28 F CB -0.981 37.328 39.000 -1.151 0.000 1.043 28 F HN -0.012 nan 8.300 nan 0.000 0.508 29 E N -0.460 119.684 120.200 -0.094 0.000 2.712 29 E HA -0.039 4.309 4.350 -0.003 0.000 0.221 29 E C 1.599 178.233 176.600 0.056 0.000 0.943 29 E CA 0.681 57.094 56.400 0.020 0.000 1.259 29 E CB 0.460 30.139 29.700 -0.035 0.000 1.167 29 E HN 0.473 nan 8.360 nan 0.000 0.569 30 T N -1.089 113.490 114.554 0.042 0.000 3.035 30 T HA -0.022 4.326 4.350 -0.003 0.000 0.268 30 T C 1.728 176.473 174.700 0.075 0.000 1.109 30 T CA 0.556 62.690 62.100 0.057 0.000 1.119 30 T CB -0.034 68.874 68.868 0.067 0.000 0.900 30 T HN -0.070 nan 8.240 nan 0.000 0.503 31 R N 0.526 121.073 120.500 0.078 0.000 2.290 31 R HA 0.317 4.655 4.340 -0.003 0.000 0.197 31 R C 0.564 176.906 176.300 0.070 0.000 0.913 31 R CA -0.140 56.002 56.100 0.070 0.000 1.040 31 R CB 0.046 30.384 30.300 0.063 0.000 0.992 31 R HN 0.334 nan 8.270 nan 0.000 0.500 32 K N 1.166 121.617 120.400 0.085 0.000 2.579 32 K HA -0.215 4.104 4.320 -0.003 0.000 0.277 32 K C 0.322 176.977 176.600 0.092 0.000 0.985 32 K CA 1.052 57.394 56.287 0.091 0.000 1.088 32 K CB 0.337 32.922 32.500 0.141 0.000 0.836 32 K HN 0.098 nan 8.250 nan 0.000 0.487 33 K N 1.350 121.788 120.400 0.064 0.000 2.412 33 K HA 0.158 4.476 4.320 -0.003 0.000 0.201 33 K C -0.065 176.566 176.600 0.050 0.000 1.275 33 K CA -0.008 56.314 56.287 0.057 0.000 0.910 33 K CB 0.383 32.906 32.500 0.039 0.000 1.346 33 K HN 0.284 nan 8.250 nan 0.000 0.490 34 I N 1.328 121.913 120.570 0.025 0.000 2.331 34 I HA 0.401 4.569 4.170 -0.003 0.000 0.292 34 I C -0.735 175.366 176.117 -0.027 0.000 0.998 34 I CA -0.261 61.043 61.300 0.007 0.000 1.267 34 I CB 1.645 39.639 38.000 -0.009 0.000 1.386 34 I HN 0.124 nan 8.210 nan 0.000 0.476 35 A N 6.138 128.929 122.820 -0.050 0.000 2.605 35 A HA 0.819 5.138 4.320 -0.003 0.000 0.294 35 A C -0.966 176.443 177.584 -0.291 0.000 1.062 35 A CA -0.780 51.119 52.037 -0.230 0.000 0.682 35 A CB 1.490 20.335 19.000 -0.259 0.000 1.278 35 A HN 0.592 nan 8.150 nan 0.000 0.410 36 R N 0.498 120.700 120.500 -0.496 0.000 2.711 36 R HA 0.849 5.188 4.340 -0.003 0.000 0.284 36 R C -1.925 173.996 176.300 -0.631 0.000 0.968 36 R CA -0.487 55.400 56.100 -0.355 0.000 0.924 36 R CB 1.129 31.324 30.300 -0.175 0.000 1.162 36 R HN 0.624 nan 8.270 nan 0.000 0.465 37 F N 1.507 121.460 119.950 0.005 0.000 2.596 37 F HA 0.348 4.877 4.527 0.004 0.000 0.311 37 F C -0.237 175.560 175.800 -0.004 0.000 1.116 37 F CA -0.881 57.120 58.000 0.002 0.000 0.957 37 F CB 2.128 41.131 39.000 0.004 0.000 1.250 37 F HN 0.191 nan 8.300 nan 0.000 0.444 38 K N 2.481 123.002 120.400 0.201 0.000 2.227 38 K HA 0.354 4.673 4.320 -0.003 0.000 0.280 38 K C 0.103 176.767 176.600 0.106 0.000 1.041 38 K CA -0.239 56.114 56.287 0.110 0.000 0.905 38 K CB 1.276 33.818 32.500 0.070 0.000 1.068 38 K HN 0.852 nan 8.250 nan 0.000 0.470 39 T N 0.530 115.117 114.554 0.055 0.000 2.729 39 T HA 0.140 4.489 4.350 -0.003 0.000 0.298 39 T C 1.386 176.095 174.700 0.015 0.000 1.013 39 T CA -0.341 61.769 62.100 0.018 0.000 0.957 39 T CB 0.889 69.743 68.868 -0.024 0.000 1.130 39 T HN 0.665 nan 8.240 nan 0.000 0.526 40 R N 0.059 120.564 120.500 0.009 0.000 2.081 40 R HA -0.052 4.286 4.340 -0.003 0.000 0.235 40 R C 1.598 177.906 176.300 0.013 0.000 1.131 40 R CA 1.443 57.556 56.100 0.022 0.000 0.960 40 R CB -0.208 30.121 30.300 0.049 0.000 0.856 40 R HN 0.715 nan 8.270 nan 0.000 0.436 41 Q N -0.645 119.153 119.800 -0.002 0.000 2.579 41 Q HA 0.171 4.509 4.340 -0.003 0.000 0.344 41 Q C 0.585 176.578 176.000 -0.011 0.000 0.997 41 Q CA 0.274 56.072 55.803 -0.008 0.000 0.991 41 Q CB 1.045 29.770 28.738 -0.022 0.000 1.279 41 Q HN 0.539 nan 8.270 nan 0.000 0.420 42 G N 1.219 110.018 108.800 -0.001 0.000 2.530 42 G HA2 -0.403 3.555 3.960 -0.003 0.000 0.247 42 G HA3 -0.403 3.555 3.960 -0.003 0.000 0.247 42 G C 0.523 175.420 174.900 -0.004 0.000 1.067 42 G CA 0.652 45.752 45.100 0.000 0.000 0.650 42 G HN 0.392 nan 8.290 nan 0.000 0.531 43 K N 1.046 121.433 120.400 -0.022 0.000 2.505 43 K HA 0.295 4.613 4.320 -0.003 0.000 0.272 43 K C 0.063 176.654 176.600 -0.015 0.000 0.963 43 K CA 1.032 57.296 56.287 -0.038 0.000 0.932 43 K CB 0.149 32.600 32.500 -0.082 0.000 0.924 43 K HN 0.394 nan 8.250 nan 0.000 0.520 44 D N 0.380 120.767 120.400 -0.021 0.000 2.252 44 D HA 0.580 5.218 4.640 -0.003 0.000 0.245 44 D C -1.511 174.798 176.300 0.014 0.000 1.009 44 D CA -0.504 53.501 54.000 0.010 0.000 0.870 44 D CB 0.810 41.618 40.800 0.013 0.000 1.251 44 D HN 0.195 nan 8.370 nan 0.000 0.460 45 I N 2.139 122.751 120.570 0.069 0.000 2.715 45 I HA 0.541 4.709 4.170 -0.003 0.000 0.288 45 I C -1.341 174.872 176.117 0.161 0.000 1.371 45 I CA -0.183 61.178 61.300 0.101 0.000 1.056 45 I CB 1.590 39.640 38.000 0.084 0.000 1.339 45 I HN 0.489 nan 8.210 nan 0.000 0.425 46 A N 6.485 129.384 122.820 0.132 0.000 2.322 46 A HA 1.000 5.318 4.320 -0.003 0.000 0.327 46 A C -0.985 176.690 177.584 0.151 0.000 1.134 46 A CA -0.505 51.605 52.037 0.122 0.000 0.831 46 A CB 1.243 20.279 19.000 0.059 0.000 1.288 46 A HN 0.811 nan 8.150 nan 0.000 0.472 47 I N -2.419 118.237 120.570 0.143 0.000 2.619 47 I HA 0.823 4.991 4.170 -0.003 0.000 0.292 47 I C -0.653 175.516 176.117 0.087 0.000 1.100 47 I CA -0.683 60.699 61.300 0.137 0.000 1.043 47 I CB 2.310 40.432 38.000 0.204 0.000 1.239 47 I HN 0.564 nan 8.210 nan 0.000 0.420 48 R N 5.917 126.457 120.500 0.067 0.000 2.912 48 R HA 0.544 4.882 4.340 -0.003 0.000 0.278 48 R C -1.827 174.497 176.300 0.040 0.000 1.533 48 R CA -0.577 55.550 56.100 0.045 0.000 1.061 48 R CB 1.320 31.640 30.300 0.034 0.000 1.313 48 R HN 0.616 nan 8.270 nan 0.000 0.443 49 L N 2.783 124.030 121.223 0.040 0.000 2.325 49 L HA 0.550 4.888 4.340 -0.003 0.000 0.278 49 L C -0.014 176.872 176.870 0.026 0.000 1.023 49 L CA -0.988 53.873 54.840 0.035 0.000 0.811 49 L CB 1.247 43.331 42.059 0.042 0.000 1.249 49 L HN 0.168 nan 8.230 nan 0.000 0.431 50 K N 1.494 121.906 120.400 0.021 0.000 2.118 50 K HA 0.259 4.578 4.320 -0.003 0.000 0.254 50 K C -0.429 176.181 176.600 0.017 0.000 0.961 50 K CA -0.704 55.593 56.287 0.016 0.000 0.876 50 K CB 0.977 33.484 32.500 0.012 0.000 1.077 50 K HN 0.585 nan 8.250 nan 0.000 0.440 51 D N 0.397 120.806 120.400 0.016 0.000 2.704 51 D HA -0.198 4.441 4.640 -0.003 0.000 0.232 51 D C -0.372 175.940 176.300 0.020 0.000 1.183 51 D CA 0.782 54.792 54.000 0.016 0.000 0.647 51 D CB -0.875 39.933 40.800 0.013 0.000 1.013 51 D HN 0.661 nan 8.370 nan 0.000 0.415 52 A N 0.868 123.703 122.820 0.024 0.000 2.548 52 A HA 0.292 4.611 4.320 -0.003 0.000 0.247 52 A C -1.772 175.830 177.584 0.029 0.000 1.067 52 A CA -0.667 51.388 52.037 0.030 0.000 0.757 52 A CB 0.220 19.241 19.000 0.035 0.000 0.996 52 A HN -0.049 nan 8.150 nan 0.000 0.504 53 P HA 0.042 nan 4.420 nan 0.000 0.257 53 P C 0.314 177.636 177.300 0.037 0.000 1.189 53 P CA 0.198 63.317 63.100 0.032 0.000 0.780 53 P CB 0.480 32.200 31.700 0.032 0.000 0.772 54 K N 3.330 123.751 120.400 0.034 0.000 1.965 54 K HA -0.196 4.122 4.320 -0.003 0.000 0.218 54 K C 1.772 178.397 176.600 0.042 0.000 1.048 54 K CA 1.743 58.051 56.287 0.035 0.000 0.960 54 K CB -1.375 31.142 32.500 0.029 0.000 0.732 54 K HN 0.260 nan 8.250 nan 0.000 0.444 55 L N -1.426 119.822 121.223 0.042 0.000 2.230 55 L HA -0.212 4.126 4.340 -0.003 0.000 0.223 55 L C 1.205 178.120 176.870 0.076 0.000 1.091 55 L CA 2.021 56.892 54.840 0.052 0.000 0.807 55 L CB -1.825 40.267 42.059 0.054 0.000 0.896 55 L HN 0.414 nan 8.230 nan 0.000 0.445 56 G N -2.563 106.280 108.800 0.071 0.000 2.369 56 G HA2 0.238 4.197 3.960 -0.003 0.000 0.295 56 G HA3 0.238 4.197 3.960 -0.003 0.000 0.295 56 G C -1.292 173.645 174.900 0.063 0.000 1.298 56 G CA -0.631 44.515 45.100 0.077 0.000 0.940 56 G HN 0.158 nan 8.290 nan 0.000 0.536 57 L N 0.498 121.753 121.223 0.054 0.000 2.453 57 L HA 0.627 4.965 4.340 -0.003 0.000 0.261 57 L C 0.769 177.660 176.870 0.036 0.000 1.179 57 L CA -0.341 54.519 54.840 0.033 0.000 0.813 57 L CB 1.379 43.445 42.059 0.011 0.000 1.110 57 L HN 0.677 nan 8.230 nan 0.000 0.466 58 S N -0.284 115.430 115.700 0.023 0.000 2.704 58 S HA 0.331 4.799 4.470 -0.003 0.000 0.296 58 S C -0.977 173.628 174.600 0.008 0.000 1.138 58 S CA -0.784 57.432 58.200 0.027 0.000 0.875 58 S CB 1.564 64.785 63.200 0.035 0.000 1.151 58 S HN 0.428 nan 8.310 nan 0.000 0.500 59 Q N 1.094 120.898 119.800 0.006 0.000 2.263 59 Q HA 0.393 4.731 4.340 -0.003 0.000 0.289 59 Q C 1.020 177.022 176.000 0.004 0.000 1.061 59 Q CA 1.629 57.429 55.803 -0.006 0.000 0.927 59 Q CB -0.448 28.283 28.738 -0.012 0.000 1.154 59 Q HN 1.183 nan 8.270 nan 0.000 0.378 60 G N 3.861 112.671 108.800 0.016 0.000 2.246 60 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.273 60 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.273 60 G C -0.763 174.141 174.900 0.007 0.000 1.055 60 G CA 0.074 45.194 45.100 0.032 0.000 0.851 60 G HN 0.649 nan 8.290 nan 0.000 0.500 61 D N -0.162 120.239 120.400 0.001 0.000 2.277 61 D HA 0.439 5.077 4.640 -0.003 0.000 0.249 61 D C 0.917 177.207 176.300 -0.016 0.000 1.134 61 D CA -0.184 53.811 54.000 -0.009 0.000 0.863 61 D CB 0.970 41.767 40.800 -0.006 0.000 1.143 61 D HN 0.226 nan 8.370 nan 0.000 0.458 62 I N 2.940 123.495 120.570 -0.025 0.000 2.396 62 I HA -0.016 4.152 4.170 -0.003 0.000 0.289 62 I C 1.369 177.485 176.117 -0.001 0.000 1.056 62 I CA 0.063 61.347 61.300 -0.026 0.000 1.365 62 I CB 0.818 38.787 38.000 -0.052 0.000 1.407 62 I HN 0.304 nan 8.210 nan 0.000 0.509 63 L N 6.476 127.717 121.223 0.029 0.000 2.408 63 L HA 0.291 4.630 4.340 -0.003 0.000 0.215 63 L C 0.048 177.002 176.870 0.140 0.000 1.081 63 L CA 0.459 55.340 54.840 0.068 0.000 0.840 63 L CB 0.063 42.164 42.059 0.071 0.000 1.002 63 L HN 0.457 nan 8.230 nan 0.000 0.468 64 F N 0.514 120.438 119.950 -0.044 0.000 2.722 64 F HA 0.350 4.873 4.527 -0.006 0.000 0.336 64 F C -0.739 175.033 175.800 -0.047 0.000 1.216 64 F CA -0.898 57.082 58.000 -0.034 0.000 1.065 64 F CB 0.948 39.934 39.000 -0.023 0.000 1.325 64 F HN -0.335 nan 8.300 nan 0.000 0.524 65 K N 4.533 124.943 120.400 0.017 0.000 2.324 65 K HA 0.569 4.888 4.320 -0.003 0.000 0.253 65 K C -1.662 174.944 176.600 0.010 0.000 0.932 65 K CA -0.526 55.805 56.287 0.074 0.000 0.799 65 K CB 1.964 34.445 32.500 -0.032 0.000 1.154 65 K HN 0.611 nan 8.250 nan 0.000 0.425 66 E N 4.272 124.590 120.200 0.197 0.000 2.361 66 E HA 0.141 4.489 4.350 -0.003 0.000 0.270 66 E C -0.828 175.870 176.600 0.163 0.000 0.911 66 E CA -0.209 56.288 56.400 0.163 0.000 0.818 66 E CB 0.483 30.396 29.700 0.355 0.000 1.332 66 E HN 0.782 nan 8.360 nan 0.000 0.402 67 E N 2.952 123.221 120.200 0.116 0.000 3.130 67 E HA -0.365 3.983 4.350 -0.003 0.000 0.381 67 E C 0.505 177.217 176.600 0.186 0.000 1.488 67 E CA 1.681 58.148 56.400 0.112 0.000 1.362 67 E CB -1.183 28.566 29.700 0.081 0.000 1.656 67 E HN 0.551 nan 8.360 nan 0.000 0.504 68 K N 2.369 122.868 120.400 0.165 0.000 2.372 68 K HA 0.331 4.649 4.320 -0.003 0.000 0.200 68 K C 0.339 177.118 176.600 0.299 0.000 1.022 68 K CA 0.272 56.699 56.287 0.233 0.000 1.125 68 K CB 0.474 32.971 32.500 -0.005 0.000 0.855 68 K HN 0.125 nan 8.250 nan 0.000 0.524 69 E N 1.024 121.360 120.200 0.226 0.000 2.204 69 E HA 0.568 4.917 4.350 -0.003 0.000 0.276 69 E C -1.412 175.296 176.600 0.180 0.000 0.974 69 E CA -0.599 55.902 56.400 0.168 0.000 0.815 69 E CB 1.135 30.915 29.700 0.133 0.000 1.119 69 E HN 0.331 nan 8.360 nan 0.000 0.393 70 I N 2.901 123.522 120.570 0.084 0.000 2.918 70 I HA 0.395 4.563 4.170 -0.003 0.000 0.301 70 I C -1.489 174.603 176.117 -0.042 0.000 1.312 70 I CA -0.406 60.921 61.300 0.045 0.000 1.007 70 I CB 1.588 39.536 38.000 -0.087 0.000 1.281 70 I HN 0.494 nan 8.210 nan 0.000 0.440 71 I N 4.775 125.341 120.570 -0.007 0.000 2.466 71 I HA 0.739 4.907 4.170 -0.003 0.000 0.289 71 I C -0.389 175.688 176.117 -0.067 0.000 1.026 71 I CA -0.540 60.715 61.300 -0.076 0.000 1.078 71 I CB 1.787 39.755 38.000 -0.052 0.000 1.249 71 I HN 0.577 nan 8.210 nan 0.000 0.429 72 A N 5.609 128.362 122.820 -0.111 0.000 2.350 72 A HA 0.822 5.140 4.320 -0.003 0.000 0.318 72 A C -0.729 176.867 177.584 0.020 0.000 1.132 72 A CA -0.595 51.425 52.037 -0.028 0.000 0.811 72 A CB 1.676 20.684 19.000 0.013 0.000 1.313 72 A HN 0.403 nan 8.150 nan 0.000 0.454 73 V N 1.997 121.918 119.914 0.012 0.000 2.461 73 V HA 0.223 4.341 4.120 -0.003 0.000 0.275 73 V C 0.146 176.252 176.094 0.019 0.000 1.047 73 V CA -0.321 61.965 62.300 -0.024 0.000 0.955 73 V CB 0.808 32.598 31.823 -0.054 0.000 0.988 73 V HN 0.872 nan 8.190 nan 0.000 0.471 74 N N 3.932 122.626 118.700 -0.011 0.000 2.430 74 N HA 0.549 5.287 4.740 -0.003 0.000 0.298 74 N C -0.970 174.490 175.510 -0.083 0.000 1.130 74 N CA -0.558 52.446 53.050 -0.075 0.000 0.894 74 N CB 1.350 39.731 38.487 -0.175 0.000 1.209 74 N HN 0.569 nan 8.380 nan 0.000 0.503 75 I N 3.290 123.813 120.570 -0.079 0.000 2.390 75 I HA 0.236 4.404 4.170 -0.003 0.000 0.283 75 I C -0.297 175.783 176.117 -0.061 0.000 1.016 75 I CA -0.693 60.569 61.300 -0.063 0.000 1.151 75 I CB 0.980 38.957 38.000 -0.038 0.000 1.293 75 I HN 0.373 nan 8.210 nan 0.000 0.458 76 L N 5.562 126.748 121.223 -0.063 0.000 2.499 76 L HA 0.032 4.370 4.340 -0.003 0.000 0.273 76 L C 0.269 177.125 176.870 -0.022 0.000 1.195 76 L CA -0.037 54.774 54.840 -0.048 0.000 0.882 76 L CB 0.054 42.085 42.059 -0.048 0.000 1.133 76 L HN 0.478 nan 8.230 nan 0.000 0.483 77 D N 1.667 122.051 120.400 -0.027 0.000 2.443 77 D HA 0.180 4.819 4.640 -0.003 0.000 0.239 77 D C -0.123 176.179 176.300 0.003 0.000 1.136 77 D CA 0.314 54.300 54.000 -0.023 0.000 0.879 77 D CB 0.935 41.719 40.800 -0.027 0.000 1.195 77 D HN 0.519 nan 8.370 nan 0.000 0.443 78 S N 0.941 116.633 115.700 -0.014 0.000 2.671 78 S HA 0.436 4.904 4.470 -0.003 0.000 0.299 78 S C -0.351 174.238 174.600 -0.018 0.000 1.116 78 S CA -1.129 57.079 58.200 0.014 0.000 0.912 78 S CB 1.777 64.957 63.200 -0.033 0.000 1.130 78 S HN 0.154 nan 8.310 nan 0.000 0.501 79 E N 0.830 121.034 120.200 0.008 0.000 2.376 79 E HA 0.475 4.823 4.350 -0.003 0.000 0.266 79 E C -0.945 175.677 176.600 0.037 0.000 1.009 79 E CA -0.081 56.317 56.400 -0.004 0.000 0.902 79 E CB 0.844 30.507 29.700 -0.061 0.000 0.972 79 E HN 0.445 nan 8.360 nan 0.000 0.439 80 V N 4.866 124.829 119.914 0.083 0.000 2.752 80 V HA 0.271 4.389 4.120 -0.003 0.000 0.302 80 V C -0.198 175.984 176.094 0.148 0.000 1.133 80 V CA -0.662 61.661 62.300 0.037 0.000 0.919 80 V CB 1.754 33.520 31.823 -0.095 0.000 1.026 80 V HN 0.486 nan 8.190 nan 0.000 0.429 81 I N 4.686 125.309 120.570 0.088 0.000 2.322 81 I HA 0.334 4.502 4.170 -0.003 0.000 0.292 81 I C 0.086 176.234 176.117 0.052 0.000 1.060 81 I CA -0.270 61.107 61.300 0.129 0.000 1.309 81 I CB 0.188 38.230 38.000 0.070 0.000 1.415 81 I HN 0.607 nan 8.210 nan 0.000 0.492 82 H N 6.234 125.335 119.070 0.052 0.000 2.562 82 H HA 0.567 5.117 4.556 -0.010 0.000 0.352 82 H C -0.454 174.927 175.328 0.088 0.000 1.125 82 H CA 0.008 56.091 56.048 0.059 0.000 1.379 82 H CB 0.921 30.706 29.762 0.037 0.000 1.464 82 H HN 0.424 nan 8.280 nan 0.000 0.563 83 I N 1.794 122.494 120.570 0.217 0.000 2.582 83 I HA 0.172 4.340 4.170 -0.003 0.000 0.292 83 I C -0.755 175.512 176.117 0.250 0.000 1.066 83 I CA -0.758 60.670 61.300 0.213 0.000 1.053 83 I CB 2.022 40.149 38.000 0.212 0.000 1.241 83 I HN 0.377 nan 8.210 nan 0.000 0.421 84 Q N 4.782 124.701 119.800 0.199 0.000 2.456 84 Q HA 0.647 4.985 4.340 -0.003 0.000 0.252 84 Q C -0.820 175.287 176.000 0.179 0.000 1.042 84 Q CA -0.542 55.377 55.803 0.193 0.000 0.766 84 Q CB 1.580 30.394 28.738 0.127 0.000 1.196 84 Q HN 0.695 nan 8.270 nan 0.000 0.504 85 A N 3.475 126.455 122.820 0.268 0.000 2.409 85 A HA 0.318 4.636 4.320 -0.003 0.000 0.262 85 A C 0.991 178.615 177.584 0.066 0.000 1.113 85 A CA -0.074 52.083 52.037 0.201 0.000 0.790 85 A CB 0.359 19.543 19.000 0.306 0.000 1.046 85 A HN 0.876 nan 8.150 nan 0.000 0.496 86 K N 2.105 122.493 120.400 -0.020 0.000 2.002 86 K HA -0.073 4.245 4.320 -0.003 0.000 0.209 86 K C 0.831 177.260 176.600 -0.285 0.000 1.048 86 K CA 1.716 57.922 56.287 -0.135 0.000 0.930 86 K CB -0.253 32.200 32.500 -0.078 0.000 0.714 86 K HN 0.696 nan 8.250 nan 0.000 0.438 87 S N -0.893 114.726 115.700 -0.136 0.000 2.566 87 S HA 0.294 4.762 4.470 -0.003 0.000 0.298 87 S C 1.046 175.700 174.600 0.090 0.000 1.083 87 S CA -0.746 57.391 58.200 -0.105 0.000 0.978 87 S CB 2.081 65.252 63.200 -0.049 0.000 1.073 87 S HN -0.011 nan 8.310 nan 0.000 0.491 88 V N 2.383 122.410 119.914 0.188 0.000 2.370 88 V HA -0.225 3.893 4.120 -0.003 0.000 0.252 88 V C 2.991 179.168 176.094 0.139 0.000 1.068 88 V CA 2.601 65.059 62.300 0.264 0.000 1.061 88 V CB -1.938 30.019 31.823 0.223 0.000 0.656 88 V HN 0.993 nan 8.190 nan 0.000 0.455 89 A N -0.304 122.564 122.820 0.080 0.000 1.845 89 A HA -0.293 4.026 4.320 -0.003 0.000 0.215 89 A C 2.309 179.920 177.584 0.046 0.000 1.195 89 A CA 1.963 54.026 52.037 0.044 0.000 0.616 89 A CB -0.678 18.336 19.000 0.022 0.000 0.832 89 A HN 0.579 nan 8.150 nan 0.000 0.443 90 E N -0.295 119.935 120.200 0.050 0.000 2.273 90 E HA -0.149 4.199 4.350 -0.003 0.000 0.198 90 E C 1.823 178.459 176.600 0.060 0.000 1.002 90 E CA 1.220 57.648 56.400 0.047 0.000 0.828 90 E CB -0.170 29.554 29.700 0.040 0.000 0.747 90 E HN 0.391 nan 8.360 nan 0.000 0.491 91 V N 0.993 120.968 119.914 0.101 0.000 2.229 91 V HA -0.281 3.837 4.120 -0.003 0.000 0.243 91 V C 2.466 178.536 176.094 -0.041 0.000 1.042 91 V CA 1.863 64.192 62.300 0.047 0.000 1.000 91 V CB -1.015 30.891 31.823 0.138 0.000 0.637 91 V HN 0.431 nan 8.190 nan 0.000 0.446 92 A N 0.150 122.969 122.820 -0.003 0.000 1.903 92 A HA -0.376 3.942 4.320 -0.003 0.000 0.219 92 A C 2.306 179.892 177.584 0.003 0.000 1.191 92 A CA 2.814 54.842 52.037 -0.015 0.000 0.638 92 A CB -0.657 18.335 19.000 -0.014 0.000 0.823 92 A HN 0.616 nan 8.150 nan 0.000 0.451 93 K N -0.385 120.022 120.400 0.012 0.000 1.991 93 K HA -0.153 4.166 4.320 -0.003 0.000 0.212 93 K C 1.839 178.459 176.600 0.033 0.000 1.049 93 K CA 1.879 58.190 56.287 0.039 0.000 0.932 93 K CB -0.451 32.066 32.500 0.028 0.000 0.717 93 K HN 0.410 nan 8.250 nan 0.000 0.441 94 I N 1.323 121.885 120.570 -0.013 0.000 2.113 94 I HA -0.467 3.702 4.170 -0.003 0.000 0.242 94 I C 2.632 178.699 176.117 -0.084 0.000 1.064 94 I CA 1.654 62.923 61.300 -0.051 0.000 1.320 94 I CB -0.430 37.516 38.000 -0.089 0.000 1.028 94 I HN 0.420 nan 8.210 nan 0.000 0.406 95 C N -0.617 118.609 119.300 -0.123 0.000 2.432 95 C HA -0.226 4.232 4.460 -0.003 0.000 0.277 95 C C 2.779 177.741 174.990 -0.046 0.000 1.249 95 C CA 0.819 59.753 59.018 -0.140 0.000 1.725 95 C CB -1.089 26.537 27.740 -0.191 0.000 2.028 95 C HN 0.554 nan 8.230 nan 0.000 0.477 96 Y N 2.222 122.455 120.300 -0.112 0.000 2.097 96 Y HA -0.216 4.331 4.550 -0.004 0.000 0.282 96 Y C 2.421 178.260 175.900 -0.101 0.000 1.152 96 Y CA 2.349 60.392 58.100 -0.094 0.000 1.136 96 Y CB -0.718 37.700 38.460 -0.070 0.000 0.975 96 Y HN 0.292 nan 8.280 nan 0.000 0.498 97 E N 0.560 120.710 120.200 -0.083 0.000 2.048 97 E HA -0.260 4.088 4.350 -0.003 0.000 0.202 97 E C 2.174 178.646 176.600 -0.215 0.000 1.021 97 E CA 2.395 58.687 56.400 -0.181 0.000 0.825 97 E CB -0.694 28.962 29.700 -0.073 0.000 0.756 97 E HN 0.642 nan 8.360 nan 0.000 0.454 98 I N -0.174 120.302 120.570 -0.157 0.000 2.163 98 I HA -0.244 3.924 4.170 -0.003 0.000 0.243 98 I C 2.300 178.302 176.117 -0.190 0.000 1.085 98 I CA 1.268 62.480 61.300 -0.147 0.000 1.347 98 I CB -0.744 37.188 38.000 -0.115 0.000 1.044 98 I HN 0.298 nan 8.210 nan 0.000 0.408 99 G N 0.637 109.318 108.800 -0.199 0.000 2.672 99 G HA2 -0.430 3.528 3.960 -0.003 0.000 0.218 99 G HA3 -0.430 3.528 3.960 -0.003 0.000 0.218 99 G C 1.347 176.005 174.900 -0.402 0.000 1.238 99 G CA 1.628 46.590 45.100 -0.231 0.000 0.791 99 G HN 0.362 nan 8.290 nan 0.000 0.606 100 N N -0.065 118.347 118.700 -0.479 0.000 2.144 100 N HA -0.195 4.543 4.740 -0.003 0.000 0.195 100 N C 2.179 177.359 175.510 -0.550 0.000 1.006 100 N CA 1.644 54.364 53.050 -0.548 0.000 0.880 100 N CB -0.159 37.984 38.487 -0.573 0.000 1.018 100 N HN 0.265 nan 8.380 nan 0.000 0.443 101 R N -0.681 119.595 120.500 -0.372 0.000 2.148 101 R HA -0.005 4.333 4.340 -0.003 0.000 0.223 101 R C 0.127 176.355 176.300 -0.120 0.000 1.088 101 R CA 1.139 57.109 56.100 -0.216 0.000 0.985 101 R CB -0.123 30.104 30.300 -0.123 0.000 0.880 101 R HN 0.418 nan 8.270 nan 0.000 0.451 102 H N -3.803 115.229 119.070 -0.064 0.000 3.270 102 H HA -0.145 4.409 4.556 -0.004 0.000 0.215 102 H C 0.049 175.369 175.328 -0.014 0.000 1.133 102 H CA 0.546 56.571 56.048 -0.038 0.000 1.150 102 H CB -2.213 27.532 29.762 -0.029 0.000 1.166 102 H HN 0.397 nan 8.280 nan 0.000 0.315 103 A N 0.855 123.706 122.820 0.052 0.000 2.409 103 A HA 0.632 4.950 4.320 -0.003 0.000 0.246 103 A C 1.018 178.632 177.584 0.051 0.000 1.099 103 A CA 0.424 52.492 52.037 0.052 0.000 0.789 103 A CB 0.348 19.352 19.000 0.007 0.000 1.053 103 A HN 0.606 nan 8.150 nan 0.000 0.503 104 A N -0.593 122.280 122.820 0.089 0.000 2.286 104 A HA 0.655 4.974 4.320 -0.003 0.000 0.286 104 A C -0.675 176.913 177.584 0.006 0.000 1.097 104 A CA -0.278 51.802 52.037 0.073 0.000 0.821 104 A CB 0.559 19.703 19.000 0.241 0.000 1.076 104 A HN 1.412 nan 8.150 nan 0.000 0.490 105 L N 1.029 122.157 121.223 -0.158 0.000 2.562 105 L HA 0.583 4.921 4.340 -0.003 0.000 0.266 105 L C -1.802 174.846 176.870 -0.371 0.000 0.949 105 L CA -0.005 54.753 54.840 -0.137 0.000 0.879 105 L CB 1.437 43.421 42.059 -0.125 0.000 1.278 105 L HN 0.690 nan 8.230 nan 0.000 0.404 106 Y N 3.150 123.395 120.300 -0.092 0.000 2.485 106 Y HA 0.560 5.109 4.550 -0.001 0.000 0.345 106 Y C -0.620 175.256 175.900 -0.040 0.000 0.998 106 Y CA -0.861 57.155 58.100 -0.140 0.000 1.059 106 Y CB 1.530 39.923 38.460 -0.111 0.000 1.234 106 Y HN 0.364 nan 8.280 nan 0.000 0.461 107 Y N 1.229 121.637 120.300 0.180 0.000 2.702 107 Y HA 0.238 4.783 4.550 -0.009 0.000 0.336 107 Y C 1.049 176.861 175.900 -0.146 0.000 1.235 107 Y CA -0.151 57.894 58.100 -0.091 0.000 1.492 107 Y CB -0.017 38.394 38.460 -0.081 0.000 1.308 107 Y HN 0.727 nan 8.280 nan 0.000 0.589 108 G N 0.745 109.444 108.800 -0.167 0.000 2.588 108 G HA2 0.390 4.348 3.960 -0.003 0.000 0.281 108 G HA3 0.390 4.348 3.960 -0.003 0.000 0.281 108 G C 0.872 175.731 174.900 -0.069 0.000 1.236 108 G CA 0.028 45.062 45.100 -0.110 0.000 0.969 108 G HN 0.753 nan 8.290 nan 0.000 0.504 109 E N -1.328 118.856 120.200 -0.026 0.000 2.204 109 E HA 0.109 4.457 4.350 -0.003 0.000 0.195 109 E C 1.516 178.085 176.600 -0.053 0.000 0.990 109 E CA 1.644 58.030 56.400 -0.022 0.000 0.821 109 E CB -0.136 29.567 29.700 0.005 0.000 0.750 109 E HN 0.677 nan 8.360 nan 0.000 0.477 110 S N -2.855 112.801 115.700 -0.073 0.000 2.851 110 S HA 0.361 4.830 4.470 -0.003 0.000 0.313 110 S C 1.134 175.627 174.600 -0.178 0.000 1.163 110 S CA 0.376 58.519 58.200 -0.095 0.000 0.850 110 S CB 1.190 64.374 63.200 -0.026 0.000 1.245 110 S HN 0.335 nan 8.310 nan 0.000 0.558 111 Q N -0.325 119.373 119.800 -0.169 0.000 2.014 111 Q HA -0.101 4.237 4.340 -0.003 0.000 0.207 111 Q C 0.232 175.876 176.000 -0.592 0.000 0.993 111 Q CA 2.330 57.883 55.803 -0.417 0.000 0.850 111 Q CB -0.290 28.172 28.738 -0.460 0.000 0.916 111 Q HN 0.715 nan 8.270 nan 0.000 0.417 112 F N 0.462 120.398 119.950 -0.023 0.000 2.819 112 F HA 0.349 4.875 4.527 -0.002 0.000 0.294 112 F C 0.030 175.867 175.800 0.062 0.000 1.166 112 F CA -0.174 57.890 58.000 0.107 0.000 1.374 112 F CB 0.285 39.368 39.000 0.139 0.000 0.956 112 F HN 0.027 nan 8.300 nan 0.000 0.509 113 E N 0.667 120.762 120.200 -0.176 0.000 2.191 113 E HA 0.584 4.933 4.350 -0.003 0.000 0.274 113 E C -1.455 174.753 176.600 -0.653 0.000 0.948 113 E CA -0.490 55.811 56.400 -0.165 0.000 0.802 113 E CB 1.235 30.899 29.700 -0.060 0.000 1.137 113 E HN 0.075 nan 8.360 nan 0.000 0.397 114 F N 2.122 122.131 119.950 0.099 0.000 2.604 114 F HA 0.344 4.874 4.527 0.005 0.000 0.316 114 F C -0.526 175.267 175.800 -0.012 0.000 1.136 114 F CA -0.965 57.072 58.000 0.062 0.000 0.989 114 F CB 1.760 40.796 39.000 0.061 0.000 1.258 114 F HN 0.206 nan 8.300 nan 0.000 0.451 115 K N 0.956 121.406 120.400 0.083 0.000 2.203 115 K HA 0.829 5.147 4.320 -0.003 0.000 0.251 115 K C -0.698 175.906 176.600 0.007 0.000 0.944 115 K CA -0.962 55.246 56.287 -0.131 0.000 0.829 115 K CB 2.540 34.783 32.500 -0.428 0.000 1.125 115 K HN 0.618 nan 8.250 nan 0.000 0.430 116 T N 0.395 114.917 114.554 -0.053 0.000 2.900 116 T HA 0.429 4.777 4.350 -0.003 0.000 0.303 116 T C -2.864 171.756 174.700 -0.134 0.000 1.142 116 T CA -2.117 59.966 62.100 -0.028 0.000 1.007 116 T CB 1.697 70.564 68.868 -0.003 0.000 1.156 116 T HN 0.184 nan 8.240 nan 0.000 0.490 117 P HA 0.143 nan 4.420 nan 0.000 0.269 117 P C -0.671 176.625 177.300 -0.006 0.000 1.205 117 P CA -0.169 62.810 63.100 -0.202 0.000 0.780 117 P CB 0.098 31.684 31.700 -0.191 0.000 0.858 118 F N 1.981 121.897 119.950 -0.057 0.000 2.529 118 F HA 0.174 4.698 4.527 -0.005 0.000 0.365 118 F C 0.677 176.496 175.800 0.032 0.000 1.102 118 F CA 0.773 58.774 58.000 0.001 0.000 1.271 118 F CB 0.373 39.385 39.000 0.019 0.000 1.120 118 F HN 0.257 nan 8.300 nan 0.000 0.579 119 E N 4.211 124.126 120.200 -0.475 0.000 2.335 119 E HA 0.128 4.476 4.350 -0.003 0.000 0.280 119 E C 0.138 176.398 176.600 -0.567 0.000 0.918 119 E CA -0.687 55.531 56.400 -0.304 0.000 0.765 119 E CB 1.605 31.255 29.700 -0.083 0.000 1.218 119 E HN 0.551 nan 8.360 nan 0.000 0.425 120 K N 4.438 124.641 120.400 -0.328 0.000 2.160 120 K HA -0.079 4.239 4.320 -0.003 0.000 0.206 120 K C -1.147 175.339 176.600 -0.191 0.000 1.047 120 K CA 1.755 57.894 56.287 -0.246 0.000 0.930 120 K CB -0.387 32.127 32.500 0.024 0.000 0.720 120 K HN 0.341 nan 8.250 nan 0.000 0.450 121 P HA 0.022 nan 4.420 nan 0.000 0.230 121 P C 0.913 178.143 177.300 -0.117 0.000 1.168 121 P CA 0.918 63.960 63.100 -0.097 0.000 0.793 121 P CB 0.101 31.766 31.700 -0.058 0.000 0.851 122 T N 0.621 115.076 114.554 -0.165 0.000 2.857 122 T HA -0.067 4.281 4.350 -0.003 0.000 0.266 122 T C 1.770 176.373 174.700 -0.162 0.000 1.048 122 T CA 0.622 62.632 62.100 -0.150 0.000 1.139 122 T CB -0.707 68.068 68.868 -0.154 0.000 0.874 122 T HN -0.074 nan 8.240 nan 0.000 0.455 123 L N 1.870 122.943 121.223 -0.250 0.000 1.951 123 L HA -0.153 4.185 4.340 -0.003 0.000 0.222 123 L C 2.715 179.528 176.870 -0.096 0.000 1.078 123 L CA 2.222 56.953 54.840 -0.183 0.000 0.778 123 L CB -1.563 40.358 42.059 -0.229 0.000 0.893 123 L HN 0.279 nan 8.230 nan 0.000 0.436 124 A N -0.744 122.022 122.820 -0.091 0.000 1.879 124 A HA -0.350 3.968 4.320 -0.003 0.000 0.222 124 A C 2.228 179.785 177.584 -0.045 0.000 1.368 124 A CA 2.678 54.683 52.037 -0.053 0.000 0.707 124 A CB -1.497 17.473 19.000 -0.050 0.000 0.846 124 A HN 0.486 nan 8.150 nan 0.000 0.468 125 L N -0.380 120.811 121.223 -0.054 0.000 1.997 125 L HA -0.246 4.092 4.340 -0.003 0.000 0.227 125 L C 2.558 179.407 176.870 -0.034 0.000 1.087 125 L CA 2.378 57.191 54.840 -0.046 0.000 0.797 125 L CB -0.885 41.139 42.059 -0.058 0.000 0.902 125 L HN 0.520 nan 8.230 nan 0.000 0.441 126 L N -1.242 119.958 121.223 -0.038 0.000 2.081 126 L HA -0.281 4.057 4.340 -0.003 0.000 0.212 126 L C 2.521 179.387 176.870 -0.007 0.000 1.080 126 L CA 1.545 56.374 54.840 -0.018 0.000 0.754 126 L CB -0.471 41.579 42.059 -0.015 0.000 0.893 126 L HN 0.373 nan 8.230 nan 0.000 0.433 127 E N -0.026 120.168 120.200 -0.009 0.000 2.047 127 E HA -0.227 4.122 4.350 -0.003 0.000 0.191 127 E C 2.045 178.644 176.600 -0.002 0.000 0.987 127 E CA 1.115 57.514 56.400 -0.001 0.000 0.799 127 E CB -0.077 29.623 29.700 0.000 0.000 0.752 127 E HN 0.238 nan 8.360 nan 0.000 0.449 128 K N 0.577 120.973 120.400 -0.007 0.000 2.000 128 K HA -0.221 4.097 4.320 -0.003 0.000 0.218 128 K C 2.104 178.703 176.600 -0.003 0.000 1.053 128 K CA 2.132 58.415 56.287 -0.006 0.000 0.946 128 K CB -0.448 32.045 32.500 -0.012 0.000 0.723 128 K HN 0.270 nan 8.250 nan 0.000 0.446 129 L N -1.814 119.407 121.223 -0.004 0.000 2.376 129 L HA 0.237 4.575 4.340 -0.003 0.000 0.219 129 L C 0.800 177.673 176.870 0.005 0.000 1.133 129 L CA 0.718 55.559 54.840 0.001 0.000 0.816 129 L CB -0.677 41.382 42.059 0.001 0.000 0.933 129 L HN 0.372 nan 8.230 nan 0.000 0.449 130 G N 1.058 109.861 108.800 0.005 0.000 2.462 130 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.283 130 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.283 130 G C -0.207 174.702 174.900 0.015 0.000 1.043 130 G CA 0.074 45.180 45.100 0.009 0.000 1.300 130 G HN 0.559 nan 8.290 nan 0.000 0.518 131 V N -0.998 118.928 119.914 0.021 0.000 3.019 131 V HA 0.666 4.784 4.120 -0.003 0.000 0.317 131 V C 0.703 176.822 176.094 0.041 0.000 1.094 131 V CA -1.324 60.996 62.300 0.032 0.000 1.000 131 V CB 1.991 33.838 31.823 0.040 0.000 1.060 131 V HN 0.508 nan 8.190 nan 0.000 0.443 132 Q N 2.534 122.365 119.800 0.051 0.000 2.348 132 Q HA 0.257 4.595 4.340 -0.003 0.000 0.251 132 Q C -0.354 175.693 176.000 0.079 0.000 1.113 132 Q CA 0.137 55.974 55.803 0.057 0.000 0.902 132 Q CB 0.287 29.057 28.738 0.054 0.000 1.333 132 Q HN 1.004 nan 8.270 nan 0.000 0.457 133 N N 2.220 120.964 118.700 0.073 0.000 2.966 133 N HA 0.757 5.495 4.740 -0.003 0.000 0.314 133 N C -1.311 174.253 175.510 0.089 0.000 1.397 133 N CA -1.019 52.088 53.050 0.095 0.000 0.776 133 N CB 1.657 40.196 38.487 0.088 0.000 1.576 133 N HN 0.282 nan 8.380 nan 0.000 0.592 134 R N -0.494 120.077 120.500 0.117 0.000 2.725 134 R HA 0.327 4.666 4.340 -0.003 0.000 0.254 134 R C -2.143 174.249 176.300 0.152 0.000 1.076 134 R CA -0.758 55.398 56.100 0.094 0.000 0.940 134 R CB 1.556 31.873 30.300 0.028 0.000 1.260 134 R HN 0.544 nan 8.270 nan 0.000 0.466 135 V N 2.668 122.667 119.914 0.141 0.000 2.394 135 V HA 0.650 4.769 4.120 -0.003 0.000 0.282 135 V C -0.260 175.874 176.094 0.067 0.000 1.031 135 V CA -0.645 61.756 62.300 0.168 0.000 0.881 135 V CB 1.234 33.182 31.823 0.209 0.000 0.982 135 V HN 0.505 nan 8.190 nan 0.000 0.451 136 L N 3.169 124.448 121.223 0.093 0.000 2.470 136 L HA 0.419 4.757 4.340 -0.003 0.000 0.268 136 L C 0.214 177.120 176.870 0.059 0.000 0.964 136 L CA -0.380 54.465 54.840 0.008 0.000 0.839 136 L CB 2.315 44.268 42.059 -0.177 0.000 1.276 136 L HN 0.752 nan 8.230 nan 0.000 0.403 137 S N 1.989 117.691 115.700 0.003 0.000 2.509 137 S HA 0.370 4.838 4.470 -0.003 0.000 0.287 137 S C 0.110 174.718 174.600 0.014 0.000 1.248 137 S CA 0.165 58.365 58.200 -0.000 0.000 1.089 137 S CB -0.183 63.005 63.200 -0.020 0.000 0.900 137 S HN 0.801 nan 8.310 nan 0.000 0.496 138 S N 4.060 119.771 115.700 0.019 0.000 2.862 138 S HA 0.503 4.971 4.470 -0.003 0.000 0.300 138 S C -1.395 173.168 174.600 -0.062 0.000 1.240 138 S CA -1.061 57.143 58.200 0.006 0.000 1.025 138 S CB 0.909 64.158 63.200 0.082 0.000 1.340 138 S HN 0.607 nan 8.310 nan 0.000 0.544 139 K N 0.866 121.222 120.400 -0.074 0.000 2.394 139 K HA 0.632 4.951 4.320 -0.003 0.000 0.260 139 K C -1.625 174.853 176.600 -0.205 0.000 0.967 139 K CA -0.678 55.540 56.287 -0.115 0.000 0.855 139 K CB 0.715 33.174 32.500 -0.068 0.000 1.101 139 K HN 0.585 nan 8.250 nan 0.000 0.433 140 L N 3.753 124.791 121.223 -0.308 0.000 2.335 140 L HA 0.295 4.633 4.340 -0.003 0.000 0.268 140 L C -0.096 176.596 176.870 -0.297 0.000 1.037 140 L CA -0.927 53.580 54.840 -0.555 0.000 0.895 140 L CB 0.779 42.151 42.059 -1.145 0.000 1.266 140 L HN 0.511 nan 8.230 nan 0.000 0.439 141 D N 1.237 121.570 120.400 -0.113 0.000 2.458 141 D HA -0.012 4.626 4.640 -0.003 0.000 0.243 141 D C 1.314 177.713 176.300 0.165 0.000 1.146 141 D CA 0.200 54.217 54.000 0.027 0.000 0.877 141 D CB 1.503 42.328 40.800 0.041 0.000 1.176 141 D HN 0.600 nan 8.370 nan 0.000 0.461 142 S N 3.410 119.224 115.700 0.190 0.000 2.419 142 S HA -0.261 4.208 4.470 -0.003 0.000 0.233 142 S C 1.602 176.323 174.600 0.200 0.000 1.016 142 S CA 1.086 59.446 58.200 0.266 0.000 0.974 142 S CB -0.305 63.011 63.200 0.192 0.000 0.786 142 S HN 0.693 nan 8.310 nan 0.000 0.492 143 K N 0.950 121.438 120.400 0.147 0.000 2.362 143 K HA -0.061 4.257 4.320 -0.003 0.000 0.202 143 K C 1.313 178.014 176.600 0.168 0.000 1.045 143 K CA 1.570 57.933 56.287 0.126 0.000 0.936 143 K CB -0.178 32.377 32.500 0.092 0.000 0.747 143 K HN 0.204 nan 8.250 nan 0.000 0.467 144 E N 0.848 121.192 120.200 0.239 0.000 2.474 144 E HA 0.145 4.494 4.350 -0.003 0.000 0.195 144 E C -0.124 176.544 176.600 0.113 0.000 1.039 144 E CA -0.071 56.502 56.400 0.289 0.000 0.881 144 E CB 0.283 30.174 29.700 0.319 0.000 0.970 144 E HN 0.246 nan 8.360 nan 0.000 0.486 145 R N -0.080 120.394 120.500 -0.043 0.000 2.637 145 R HA 0.349 4.688 4.340 -0.003 0.000 0.269 145 R C -0.452 175.586 176.300 -0.437 0.000 1.089 145 R CA -0.352 55.423 56.100 -0.542 0.000 1.177 145 R CB 0.483 30.544 30.300 -0.399 0.000 1.091 145 R HN 0.038 nan 8.270 nan 0.000 0.540 146 L N 2.352 123.278 121.223 -0.494 0.000 2.277 146 L HA 0.178 4.517 4.340 -0.003 0.000 0.284 146 L C 0.182 176.943 176.870 -0.182 0.000 1.028 146 L CA -0.557 54.095 54.840 -0.313 0.000 0.835 146 L CB 1.662 43.528 42.059 -0.322 0.000 1.215 146 L HN 0.783 nan 8.230 nan 0.000 0.425 147 T N 2.965 117.460 114.554 -0.099 0.000 2.658 147 T HA 0.007 4.355 4.350 -0.003 0.000 0.252 147 T C 0.778 175.455 174.700 -0.039 0.000 1.021 147 T CA -0.613 61.457 62.100 -0.050 0.000 1.169 147 T CB -0.047 68.813 68.868 -0.013 0.000 1.015 147 T HN 0.259 nan 8.240 nan 0.000 0.489 148 V N 0.000 119.899 119.914 -0.025 0.000 2.409 148 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 148 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 148 V CB 0.000 31.830 31.823 0.012 0.000 1.184 148 V HN 0.000 nan 8.190 nan 0.000 0.556