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 1id1_1_B DATA FIRST_RESID 4 DATA SEQUENCE RKDHFIVCGH SILAINTILQ LNQRGQNVTV ISNLPEDDIK QLEQRLGDNA DATA SEQUENCE DVIPGDSNDS SVLKKAGIDR CRAILALSDN DADNAFVVLS AKDMSSDVKT DATA SEQUENCE VLAVSDSKNL NKIKMVHPDI ILSPQLFGSE ILARVLNGEE INNDMLVSML DATA SEQUENCE LN 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 175.923 176.300 -0.628 0.000 0.893 4 R CA 0.000 55.764 56.100 -0.560 0.000 0.921 4 R CB 0.000 30.061 30.300 -0.398 0.000 0.687 5 K N -0.664 119.457 120.400 -0.465 0.000 2.480 5 K HA 0.658 4.981 4.320 0.005 0.000 0.258 5 K C 0.212 176.815 176.600 0.006 0.000 0.990 5 K CA -0.103 56.098 56.287 -0.144 0.000 0.857 5 K CB 0.635 33.086 32.500 -0.082 0.000 1.384 5 K HN 0.552 nan 8.250 nan 0.000 0.446 6 D N 1.554 121.997 120.400 0.072 0.000 2.730 6 D HA -0.145 4.498 4.640 0.005 0.000 0.227 6 D C 0.321 176.621 176.300 -0.001 0.000 1.196 6 D CA 1.840 55.840 54.000 0.000 0.000 0.620 6 D CB -1.938 38.844 40.800 -0.030 0.000 1.012 6 D HN 1.425 nan 8.370 nan 0.000 0.411 7 H N -2.750 116.181 119.070 -0.233 0.000 2.927 7 H HA 0.845 5.404 4.556 0.004 0.000 0.316 7 H C -0.836 174.249 175.328 -0.405 0.000 1.403 7 H CA -1.968 53.942 56.048 -0.230 0.000 1.288 7 H CB 0.745 30.467 29.762 -0.067 0.000 1.944 7 H HN 0.200 nan 8.280 nan 0.000 0.629 8 F N -0.249 119.622 119.950 -0.132 0.000 2.508 8 F HA 0.526 5.056 4.527 0.005 0.000 0.325 8 F C 0.133 175.806 175.800 -0.212 0.000 1.090 8 F CA -0.807 57.077 58.000 -0.192 0.000 0.945 8 F CB 1.865 40.822 39.000 -0.072 0.000 1.156 8 F HN 0.247 nan 8.300 nan 0.000 0.463 9 I N 3.591 124.151 120.570 -0.017 0.000 2.382 9 I HA 0.377 4.550 4.170 0.005 0.000 0.286 9 I C -1.101 175.041 176.117 0.042 0.000 1.002 9 I CA -0.830 60.463 61.300 -0.012 0.000 1.135 9 I CB 1.630 39.588 38.000 -0.069 0.000 1.288 9 I HN 0.180 nan 8.210 nan 0.000 0.448 10 V N 5.769 125.713 119.914 0.050 0.000 2.370 10 V HA 0.264 4.387 4.120 0.005 0.000 0.283 10 V C -0.285 175.831 176.094 0.038 0.000 1.023 10 V CA -0.482 61.839 62.300 0.035 0.000 0.857 10 V CB 1.486 33.326 31.823 0.028 0.000 0.985 10 V HN 0.790 nan 8.190 nan 0.000 0.443 11 C N 4.857 124.175 119.300 0.029 0.000 2.239 11 C HA 0.912 5.374 4.460 0.005 0.000 0.325 11 C C 0.821 175.824 174.990 0.022 0.000 1.231 11 C CA -0.069 58.971 59.018 0.037 0.000 1.652 11 C CB -0.660 27.101 27.740 0.036 0.000 2.284 11 C HN 1.282 nan 8.230 nan 0.000 0.499 12 G N 2.867 111.692 108.800 0.042 0.000 2.340 12 G HA2 0.220 4.183 3.960 0.005 0.000 0.527 12 G HA3 0.220 4.183 3.960 0.005 0.000 0.527 12 G C -0.573 174.344 174.900 0.028 0.000 1.381 12 G CA -0.296 44.791 45.100 -0.022 0.000 1.001 12 G HN 0.907 nan 8.290 nan 0.000 0.626 13 H N -1.332 117.742 119.070 0.005 0.000 2.985 13 H HA 0.465 5.024 4.556 0.005 0.000 0.246 13 H C 0.887 176.216 175.328 0.002 0.000 1.181 13 H CA 0.483 56.534 56.048 0.004 0.000 0.972 13 H CB -0.428 29.338 29.762 0.006 0.000 2.016 13 H HN 0.893 nan 8.280 nan 0.000 0.672 14 S N 0.287 115.881 115.700 -0.177 0.000 2.606 14 S HA 0.180 4.653 4.470 0.005 0.000 0.257 14 S C 1.624 176.208 174.600 -0.028 0.000 1.327 14 S CA -0.563 57.572 58.200 -0.108 0.000 0.984 14 S CB 0.986 64.116 63.200 -0.116 0.000 0.941 14 S HN 0.259 nan 8.310 nan 0.000 0.576 15 I N 0.130 120.690 120.570 -0.018 0.000 2.226 15 I HA -0.145 4.027 4.170 0.005 0.000 0.245 15 I C 2.417 178.527 176.117 -0.011 0.000 1.100 15 I CA 1.134 62.431 61.300 -0.004 0.000 1.374 15 I CB -0.484 37.515 38.000 -0.002 0.000 1.057 15 I HN 0.582 nan 8.210 nan 0.000 0.413 16 L N 1.226 122.435 121.223 -0.022 0.000 2.046 16 L HA -0.146 4.197 4.340 0.005 0.000 0.208 16 L C 2.554 179.405 176.870 -0.031 0.000 1.077 16 L CA 2.129 56.952 54.840 -0.027 0.000 0.747 16 L CB -0.816 41.222 42.059 -0.034 0.000 0.896 16 L HN 0.176 nan 8.230 nan 0.000 0.432 17 A N -0.050 122.751 122.820 -0.032 0.000 1.858 17 A HA -0.200 4.123 4.320 0.005 0.000 0.216 17 A C 2.279 179.858 177.584 -0.009 0.000 1.190 17 A CA 2.231 54.254 52.037 -0.024 0.000 0.617 17 A CB -0.943 18.044 19.000 -0.022 0.000 0.827 17 A HN 0.514 nan 8.150 nan 0.000 0.443 18 I N 0.078 120.651 120.570 0.005 0.000 2.226 18 I HA -0.266 3.907 4.170 0.005 0.000 0.245 18 I C 2.043 178.160 176.117 0.000 0.000 1.100 18 I CA 1.296 62.604 61.300 0.014 0.000 1.374 18 I CB -0.481 37.534 38.000 0.025 0.000 1.057 18 I HN 0.363 nan 8.210 nan 0.000 0.413 19 N N 0.156 118.852 118.700 -0.007 0.000 2.331 19 N HA -0.092 4.651 4.740 0.005 0.000 0.180 19 N C 1.778 177.271 175.510 -0.028 0.000 1.019 19 N CA 1.431 54.473 53.050 -0.013 0.000 0.881 19 N CB -0.149 38.332 38.487 -0.011 0.000 0.972 19 N HN 0.352 nan 8.380 nan 0.000 0.435 20 T N 1.610 116.140 114.554 -0.040 0.000 2.857 20 T HA 0.082 4.435 4.350 0.005 0.000 0.266 20 T C 2.135 176.793 174.700 -0.071 0.000 1.048 20 T CA 0.441 62.500 62.100 -0.069 0.000 1.139 20 T CB 0.088 68.905 68.868 -0.085 0.000 0.874 20 T HN 0.157 nan 8.240 nan 0.000 0.455 21 I N 0.798 121.344 120.570 -0.040 0.000 2.163 21 I HA -0.118 4.054 4.170 0.005 0.000 0.240 21 I C 2.279 178.387 176.117 -0.015 0.000 1.081 21 I CA 1.160 62.447 61.300 -0.021 0.000 1.353 21 I CB -0.425 37.579 38.000 0.007 0.000 1.054 21 I HN 0.177 nan 8.210 nan 0.000 0.407 22 L N 0.036 121.253 121.223 -0.010 0.000 2.012 22 L HA -0.259 4.083 4.340 0.005 0.000 0.210 22 L C 2.797 179.659 176.870 -0.014 0.000 1.073 22 L CA 1.329 56.166 54.840 -0.005 0.000 0.748 22 L CB -0.739 41.318 42.059 -0.002 0.000 0.891 22 L HN 0.339 nan 8.230 nan 0.000 0.431 23 Q N -0.107 119.676 119.800 -0.029 0.000 2.124 23 Q HA -0.154 4.189 4.340 0.005 0.000 0.202 23 Q C 2.362 178.333 176.000 -0.049 0.000 0.977 23 Q CA 1.468 57.249 55.803 -0.037 0.000 0.850 23 Q CB -0.356 28.354 28.738 -0.048 0.000 0.901 23 Q HN 0.541 nan 8.270 nan 0.000 0.429 24 L N 0.836 122.016 121.223 -0.072 0.000 2.056 24 L HA -0.184 4.158 4.340 0.005 0.000 0.207 24 L C 2.037 178.901 176.870 -0.011 0.000 1.078 24 L CA 0.808 55.596 54.840 -0.085 0.000 0.749 24 L CB -0.400 41.569 42.059 -0.151 0.000 0.901 24 L HN 0.205 nan 8.230 nan 0.000 0.433 25 N N -0.048 118.655 118.700 0.005 0.000 2.084 25 N HA -0.195 4.548 4.740 0.005 0.000 0.190 25 N C 1.814 177.336 175.510 0.019 0.000 1.030 25 N CA 1.195 54.261 53.050 0.026 0.000 0.849 25 N CB -0.305 38.197 38.487 0.024 0.000 1.012 25 N HN 0.427 nan 8.380 nan 0.000 0.423 26 Q N 0.250 120.054 119.800 0.008 0.000 2.197 26 Q HA -0.052 4.290 4.340 0.005 0.000 0.207 26 Q C 1.116 177.122 176.000 0.010 0.000 0.984 26 Q CA 0.917 56.724 55.803 0.007 0.000 0.869 26 Q CB -0.008 28.730 28.738 0.001 0.000 0.906 26 Q HN 0.211 nan 8.270 nan 0.000 0.426 27 R N -0.612 119.893 120.500 0.008 0.000 2.313 27 R HA 0.065 4.408 4.340 0.005 0.000 0.199 27 R C 1.188 177.507 176.300 0.033 0.000 0.958 27 R CA 0.726 56.834 56.100 0.015 0.000 1.047 27 R CB -0.107 30.196 30.300 0.005 0.000 0.955 27 R HN 0.459 nan 8.270 nan 0.000 0.481 28 G N 0.635 109.456 108.800 0.037 0.000 2.157 28 G HA2 -0.237 3.726 3.960 0.005 0.000 0.248 28 G HA3 -0.237 3.726 3.960 0.005 0.000 0.248 28 G C -0.039 174.905 174.900 0.073 0.000 0.979 28 G CA -0.166 44.962 45.100 0.047 0.000 0.650 28 G HN 0.221 nan 8.290 nan 0.000 0.529 29 Q N 0.649 120.508 119.800 0.099 0.000 2.259 29 Q HA 0.341 4.684 4.340 0.005 0.000 0.249 29 Q C 0.244 176.345 176.000 0.168 0.000 0.914 29 Q CA -0.513 55.393 55.803 0.172 0.000 0.904 29 Q CB 0.725 29.636 28.738 0.288 0.000 1.213 29 Q HN 0.390 nan 8.270 nan 0.000 0.428 30 N N 0.767 119.575 118.700 0.180 0.000 2.514 30 N HA 0.297 5.040 4.740 0.005 0.000 0.277 30 N C -0.784 174.868 175.510 0.237 0.000 1.126 30 N CA -0.013 53.134 53.050 0.163 0.000 0.978 30 N CB 1.268 39.828 38.487 0.122 0.000 1.106 30 N HN 0.181 nan 8.380 nan 0.000 0.461 31 V N 1.356 121.383 119.914 0.188 0.000 2.760 31 V HA 0.336 4.459 4.120 0.005 0.000 0.309 31 V C -0.112 176.083 176.094 0.168 0.000 1.077 31 V CA -0.728 61.689 62.300 0.196 0.000 0.910 31 V CB 2.178 34.084 31.823 0.139 0.000 1.008 31 V HN 0.559 nan 8.190 nan 0.000 0.424 32 T N 3.901 118.569 114.554 0.190 0.000 2.772 32 T HA 0.556 4.908 4.350 0.005 0.000 0.288 32 T C -0.327 174.435 174.700 0.103 0.000 0.994 32 T CA -0.313 61.882 62.100 0.158 0.000 0.951 32 T CB 1.350 70.354 68.868 0.227 0.000 0.933 32 T HN 0.381 nan 8.240 nan 0.000 0.447 33 V N 5.455 125.418 119.914 0.081 0.000 2.427 33 V HA 0.516 4.639 4.120 0.005 0.000 0.286 33 V C -0.019 176.114 176.094 0.064 0.000 1.034 33 V CA -0.793 61.548 62.300 0.068 0.000 0.893 33 V CB 1.288 33.148 31.823 0.062 0.000 0.982 33 V HN 0.787 nan 8.190 nan 0.000 0.452 34 I N 4.643 125.253 120.570 0.067 0.000 2.406 34 I HA 0.629 4.802 4.170 0.005 0.000 0.290 34 I C -0.010 176.159 176.117 0.086 0.000 0.999 34 I CA -0.019 61.320 61.300 0.066 0.000 1.124 34 I CB 1.978 40.014 38.000 0.061 0.000 1.289 34 I HN 0.785 nan 8.210 nan 0.000 0.441 35 S N 2.702 118.451 115.700 0.082 0.000 2.588 35 S HA 0.390 4.863 4.470 0.005 0.000 0.275 35 S C -0.319 174.318 174.600 0.062 0.000 1.130 35 S CA -0.951 57.324 58.200 0.125 0.000 0.855 35 S CB 1.721 64.997 63.200 0.126 0.000 1.116 35 S HN 0.679 nan 8.310 nan 0.000 0.472 36 N N 0.782 119.534 118.700 0.086 0.000 2.276 36 N HA 0.229 4.972 4.740 0.005 0.000 0.212 36 N C -0.159 175.336 175.510 -0.026 0.000 1.127 36 N CA -0.413 52.661 53.050 0.041 0.000 0.834 36 N CB -0.332 38.200 38.487 0.073 0.000 1.014 36 N HN 0.587 nan 8.380 nan 0.000 0.491 37 L N 0.204 121.345 121.223 -0.137 0.000 2.467 37 L HA 0.300 4.643 4.340 0.005 0.000 0.270 37 L C -1.874 174.939 176.870 -0.095 0.000 1.205 37 L CA -1.778 52.946 54.840 -0.194 0.000 0.828 37 L CB 0.199 42.054 42.059 -0.340 0.000 1.101 37 L HN -0.008 nan 8.230 nan 0.000 0.479 38 P HA 0.117 nan 4.420 nan 0.000 0.271 38 P C 0.686 177.961 177.300 -0.042 0.000 1.218 38 P CA 0.124 63.198 63.100 -0.043 0.000 0.780 38 P CB 0.628 32.308 31.700 -0.034 0.000 0.901 39 E N 1.855 122.039 120.200 -0.028 0.000 2.196 39 E HA -0.376 3.977 4.350 0.005 0.000 0.222 39 E C 1.836 178.421 176.600 -0.025 0.000 1.072 39 E CA 2.923 59.310 56.400 -0.023 0.000 0.902 39 E CB -2.206 27.485 29.700 -0.015 0.000 0.780 39 E HN 0.691 nan 8.360 nan 0.000 0.467 40 D N 0.873 121.258 120.400 -0.025 0.000 2.097 40 D HA -0.118 4.525 4.640 0.005 0.000 0.195 40 D C 2.005 178.287 176.300 -0.030 0.000 0.989 40 D CA 1.446 55.432 54.000 -0.023 0.000 0.827 40 D CB -0.847 39.942 40.800 -0.019 0.000 0.966 40 D HN 0.608 nan 8.370 nan 0.000 0.456 41 D N -0.083 120.291 120.400 -0.044 0.000 2.178 41 D HA -0.065 4.577 4.640 0.005 0.000 0.201 41 D C 2.037 178.296 176.300 -0.069 0.000 0.980 41 D CA 0.288 54.251 54.000 -0.061 0.000 0.842 41 D CB 0.050 40.795 40.800 -0.091 0.000 0.948 41 D HN 0.384 nan 8.370 nan 0.000 0.472 42 I N 1.123 121.654 120.570 -0.065 0.000 2.179 42 I HA -0.262 3.911 4.170 0.005 0.000 0.242 42 I C 2.708 178.807 176.117 -0.031 0.000 1.088 42 I CA 1.458 62.726 61.300 -0.053 0.000 1.357 42 I CB -1.203 36.773 38.000 -0.039 0.000 1.051 42 I HN 0.090 nan 8.210 nan 0.000 0.409 43 K N 0.738 121.124 120.400 -0.024 0.000 2.032 43 K HA -0.224 4.098 4.320 0.005 0.000 0.209 43 K C 2.266 178.859 176.600 -0.012 0.000 1.048 43 K CA 2.125 58.404 56.287 -0.014 0.000 0.927 43 K CB -1.649 30.843 32.500 -0.012 0.000 0.712 43 K HN 0.543 nan 8.250 nan 0.000 0.441 44 Q N 0.361 120.152 119.800 -0.016 0.000 2.170 44 Q HA 0.142 4.485 4.340 0.005 0.000 0.203 44 Q C 2.266 178.262 176.000 -0.007 0.000 0.976 44 Q CA 1.675 57.471 55.803 -0.011 0.000 0.858 44 Q CB -0.722 28.008 28.738 -0.013 0.000 0.907 44 Q HN 0.713 nan 8.270 nan 0.000 0.433 45 L N -0.438 120.777 121.223 -0.014 0.000 2.072 45 L HA -0.132 4.211 4.340 0.005 0.000 0.205 45 L C 2.411 179.284 176.870 0.005 0.000 1.079 45 L CA 1.783 56.620 54.840 -0.004 0.000 0.752 45 L CB -0.098 41.950 42.059 -0.017 0.000 0.906 45 L HN 0.546 nan 8.230 nan 0.000 0.436 46 E N -0.350 119.850 120.200 0.002 0.000 2.110 46 E HA -0.278 4.074 4.350 0.005 0.000 0.193 46 E C 2.314 178.919 176.600 0.008 0.000 0.988 46 E CA 1.414 57.818 56.400 0.007 0.000 0.804 46 E CB -0.191 29.512 29.700 0.004 0.000 0.745 46 E HN 0.739 nan 8.360 nan 0.000 0.458 47 Q N 0.727 120.530 119.800 0.005 0.000 2.297 47 Q HA -0.041 4.302 4.340 0.005 0.000 0.204 47 Q C 2.157 178.161 176.000 0.007 0.000 0.962 47 Q CA 1.687 57.493 55.803 0.005 0.000 0.879 47 Q CB -1.068 27.672 28.738 0.003 0.000 0.947 47 Q HN 0.400 nan 8.270 nan 0.000 0.462 48 R N 0.234 120.739 120.500 0.009 0.000 2.240 48 R HA 0.438 4.781 4.340 0.005 0.000 0.203 48 R C 2.002 178.310 176.300 0.013 0.000 1.011 48 R CA 1.008 57.115 56.100 0.011 0.000 1.007 48 R CB -0.501 29.807 30.300 0.013 0.000 0.911 48 R HN 0.595 nan 8.270 nan 0.000 0.468 49 L N -0.393 120.839 121.223 0.015 0.000 2.628 49 L HA 0.364 4.707 4.340 0.005 0.000 0.229 49 L C 1.047 177.926 176.870 0.017 0.000 1.137 49 L CA 0.298 55.148 54.840 0.018 0.000 0.909 49 L CB -0.132 41.941 42.059 0.023 0.000 1.137 49 L HN 0.710 nan 8.230 nan 0.000 0.470 50 G N 0.043 108.851 108.800 0.013 0.000 2.760 50 G HA2 -0.319 3.644 3.960 0.005 0.000 0.246 50 G HA3 -0.319 3.644 3.960 0.005 0.000 0.246 50 G C 0.284 175.191 174.900 0.013 0.000 1.359 50 G CA -0.099 45.009 45.100 0.013 0.000 0.861 50 G HN 0.221 nan 8.290 nan 0.000 0.541 51 D N -1.246 119.161 120.400 0.012 0.000 2.312 51 D HA 0.159 4.801 4.640 0.005 0.000 0.211 51 D C 2.368 178.677 176.300 0.014 0.000 0.964 51 D CA 2.219 56.225 54.000 0.011 0.000 0.877 51 D CB -0.784 40.021 40.800 0.009 0.000 0.924 51 D HN 1.656 nan 8.370 nan 0.000 0.515 52 N N -0.214 118.496 118.700 0.017 0.000 2.398 52 N HA 0.485 5.227 4.740 0.005 0.000 0.188 52 N C 1.452 176.977 175.510 0.026 0.000 1.122 52 N CA 0.734 53.797 53.050 0.021 0.000 0.866 52 N CB -0.126 38.377 38.487 0.026 0.000 0.970 52 N HN 0.797 nan 8.380 nan 0.000 0.462 53 A N 1.288 124.122 122.820 0.023 0.000 2.522 53 A HA 0.202 4.525 4.320 0.005 0.000 0.285 53 A C 0.098 177.698 177.584 0.027 0.000 1.222 53 A CA 0.473 52.526 52.037 0.026 0.000 0.931 53 A CB -1.043 17.969 19.000 0.020 0.000 1.003 53 A HN 0.520 nan 8.150 nan 0.000 0.560 54 D N 2.905 123.327 120.400 0.037 0.000 2.524 54 D HA 0.361 5.004 4.640 0.005 0.000 0.222 54 D C -0.632 175.694 176.300 0.044 0.000 1.142 54 D CA -0.103 53.920 54.000 0.038 0.000 0.973 54 D CB 0.381 41.209 40.800 0.047 0.000 1.025 54 D HN 0.128 nan 8.370 nan 0.000 0.519 55 V N 5.208 125.141 119.914 0.033 0.000 2.333 55 V HA 0.298 4.420 4.120 0.005 0.000 0.274 55 V C 0.608 176.718 176.094 0.027 0.000 1.028 55 V CA -0.725 61.595 62.300 0.032 0.000 0.851 55 V CB 1.214 33.050 31.823 0.021 0.000 1.000 55 V HN 0.422 nan 8.190 nan 0.000 0.456 56 I N 8.358 128.949 120.570 0.035 0.000 2.282 56 I HA 0.261 4.434 4.170 0.005 0.000 0.290 56 I C -1.928 174.206 176.117 0.027 0.000 1.090 56 I CA -1.714 59.605 61.300 0.031 0.000 1.231 56 I CB 1.422 39.445 38.000 0.040 0.000 1.434 56 I HN 0.412 nan 8.210 nan 0.000 0.487 57 P HA 0.191 nan 4.420 nan 0.000 0.270 57 P C -0.012 177.299 177.300 0.018 0.000 1.242 57 P CA 0.473 63.579 63.100 0.011 0.000 0.768 57 P CB 1.363 33.063 31.700 -0.001 0.000 0.820 58 G N 2.504 111.319 108.800 0.025 0.000 2.435 58 G HA2 0.296 4.259 3.960 0.005 0.000 0.296 58 G HA3 0.296 4.259 3.960 0.005 0.000 0.296 58 G C -1.996 172.927 174.900 0.038 0.000 1.240 58 G CA -0.469 44.649 45.100 0.029 0.000 0.872 58 G HN 0.468 nan 8.290 nan 0.000 0.480 59 D N -0.763 119.662 120.400 0.042 0.000 2.471 59 D HA 0.575 5.218 4.640 0.005 0.000 0.245 59 D C 1.156 177.495 176.300 0.065 0.000 1.116 59 D CA -0.179 53.851 54.000 0.050 0.000 0.853 59 D CB 1.796 42.621 40.800 0.041 0.000 1.123 59 D HN 0.117 nan 8.370 nan 0.000 0.540 60 S N 2.590 118.334 115.700 0.074 0.000 2.419 60 S HA -0.153 4.319 4.470 0.005 0.000 0.235 60 S C 1.375 176.049 174.600 0.124 0.000 1.019 60 S CA 0.893 59.144 58.200 0.084 0.000 0.982 60 S CB -0.315 62.933 63.200 0.079 0.000 0.789 60 S HN 0.635 nan 8.310 nan 0.000 0.490 61 N N 0.782 119.579 118.700 0.162 0.000 2.457 61 N HA -0.040 4.703 4.740 0.005 0.000 0.180 61 N C 0.045 175.711 175.510 0.261 0.000 1.050 61 N CA 0.197 53.437 53.050 0.317 0.000 0.906 61 N CB 0.095 38.727 38.487 0.242 0.000 0.968 61 N HN 0.208 nan 8.380 nan 0.000 0.445 62 D N 0.131 120.616 120.400 0.142 0.000 2.339 62 D HA 0.146 4.789 4.640 0.005 0.000 0.241 62 D C 0.394 176.738 176.300 0.073 0.000 1.183 62 D CA -0.044 54.017 54.000 0.102 0.000 0.859 62 D CB 0.921 41.763 40.800 0.069 0.000 1.067 62 D HN -0.146 nan 8.370 nan 0.000 0.484 63 S N 1.718 117.454 115.700 0.059 0.000 2.465 63 S HA -0.166 4.306 4.470 0.005 0.000 0.241 63 S C 1.911 176.527 174.600 0.026 0.000 1.000 63 S CA 1.161 59.377 58.200 0.028 0.000 0.964 63 S CB -0.083 63.123 63.200 0.009 0.000 0.763 63 S HN 0.674 nan 8.310 nan 0.000 0.512 64 S N 1.318 117.037 115.700 0.032 0.000 2.414 64 S HA -0.030 4.442 4.470 0.005 0.000 0.227 64 S C 2.020 176.638 174.600 0.029 0.000 1.022 64 S CA 0.738 58.954 58.200 0.026 0.000 0.958 64 S CB -0.652 62.563 63.200 0.025 0.000 0.797 64 S HN 0.498 nan 8.310 nan 0.000 0.493 65 V N -0.542 119.393 119.914 0.035 0.000 2.591 65 V HA 0.108 4.231 4.120 0.005 0.000 0.249 65 V C 2.166 178.283 176.094 0.039 0.000 1.053 65 V CA 0.821 63.143 62.300 0.037 0.000 1.068 65 V CB -0.986 30.862 31.823 0.041 0.000 0.689 65 V HN 0.324 nan 8.190 nan 0.000 0.462 66 L N 0.623 121.868 121.223 0.036 0.000 2.046 66 L HA -0.049 4.293 4.340 0.005 0.000 0.208 66 L C 2.667 179.557 176.870 0.033 0.000 1.077 66 L CA 2.292 57.152 54.840 0.032 0.000 0.747 66 L CB -1.052 41.019 42.059 0.020 0.000 0.896 66 L HN 0.421 nan 8.230 nan 0.000 0.432 67 K N -0.304 120.112 120.400 0.027 0.000 2.097 67 K HA -0.224 4.098 4.320 0.005 0.000 0.205 67 K C 2.243 178.863 176.600 0.032 0.000 1.050 67 K CA 1.274 57.576 56.287 0.026 0.000 0.938 67 K CB -0.008 32.502 32.500 0.018 0.000 0.718 67 K HN 0.152 nan 8.250 nan 0.000 0.442 68 K N 0.102 120.521 120.400 0.032 0.000 2.147 68 K HA -0.107 4.216 4.320 0.005 0.000 0.205 68 K C 1.682 178.310 176.600 0.046 0.000 1.049 68 K CA 1.276 57.582 56.287 0.031 0.000 0.936 68 K CB -0.090 32.427 32.500 0.028 0.000 0.722 68 K HN 0.195 nan 8.250 nan 0.000 0.446 69 A N 0.225 123.084 122.820 0.064 0.000 2.167 69 A HA 0.161 4.483 4.320 0.005 0.000 0.214 69 A C 1.158 178.854 177.584 0.187 0.000 1.151 69 A CA 0.901 53.002 52.037 0.105 0.000 0.735 69 A CB -0.280 18.773 19.000 0.088 0.000 0.802 69 A HN 0.537 nan 8.150 nan 0.000 0.467 70 G N 0.256 109.134 108.800 0.130 0.000 2.255 70 G HA2 -0.201 3.761 3.960 0.005 0.000 0.239 70 G HA3 -0.201 3.761 3.960 0.005 0.000 0.239 70 G C 0.581 175.576 174.900 0.158 0.000 1.083 70 G CA 0.170 45.370 45.100 0.166 0.000 0.826 70 G HN 1.025 nan 8.290 nan 0.000 0.493 71 I N -2.443 118.163 120.570 0.061 0.000 2.756 71 I HA 0.036 4.208 4.170 0.005 0.000 0.262 71 I C 1.379 177.500 176.117 0.006 0.000 1.225 71 I CA 1.760 63.062 61.300 0.004 0.000 1.472 71 I CB -0.714 37.281 38.000 -0.008 0.000 1.094 71 I HN 0.046 nan 8.210 nan 0.000 0.454 72 D N 1.956 122.371 120.400 0.024 0.000 2.269 72 D HA -0.076 4.567 4.640 0.005 0.000 0.208 72 D C 1.577 177.887 176.300 0.016 0.000 0.963 72 D CA 0.945 54.953 54.000 0.012 0.000 0.864 72 D CB -0.011 40.795 40.800 0.012 0.000 0.936 72 D HN 0.523 nan 8.370 nan 0.000 0.505 73 R N -0.290 120.239 120.500 0.049 0.000 2.629 73 R HA 0.220 4.563 4.340 0.005 0.000 0.408 73 R C 0.067 176.422 176.300 0.092 0.000 1.057 73 R CA -0.217 55.916 56.100 0.055 0.000 1.119 73 R CB 0.425 30.756 30.300 0.051 0.000 1.403 73 R HN 0.151 nan 8.270 nan 0.000 0.576 74 C N -0.915 118.383 119.300 -0.002 0.000 2.347 74 C HA 0.471 4.933 4.460 0.005 0.000 0.366 74 C C 1.716 176.561 174.990 -0.241 0.000 1.241 74 C CA -0.944 57.947 59.018 -0.213 0.000 2.360 74 C CB 1.673 29.155 27.740 -0.431 0.000 2.290 74 C HN 0.347 nan 8.230 nan 0.000 0.587 75 R N 1.263 121.492 120.500 -0.450 0.000 2.100 75 R HA 0.380 4.723 4.340 0.005 0.000 0.220 75 R C 0.652 176.799 176.300 -0.255 0.000 1.091 75 R CA 1.383 57.204 56.100 -0.465 0.000 0.986 75 R CB -0.539 29.127 30.300 -1.058 0.000 0.888 75 R HN 1.021 nan 8.270 nan 0.000 0.444 76 A N 0.291 122.983 122.820 -0.213 0.000 2.583 76 A HA 0.503 4.825 4.320 0.005 0.000 0.292 76 A C -1.632 175.975 177.584 0.039 0.000 1.045 76 A CA -0.708 51.337 52.037 0.014 0.000 0.672 76 A CB 0.890 20.007 19.000 0.195 0.000 1.283 76 A HN 0.133 nan 8.150 nan 0.000 0.419 77 I N 0.883 121.470 120.570 0.028 0.000 2.474 77 I HA 0.668 4.840 4.170 0.005 0.000 0.294 77 I C -1.727 174.410 176.117 0.033 0.000 1.005 77 I CA -1.217 60.094 61.300 0.018 0.000 1.113 77 I CB 1.303 39.295 38.000 -0.012 0.000 1.289 77 I HN 0.513 nan 8.210 nan 0.000 0.436 78 L N 7.935 129.178 121.223 0.032 0.000 2.325 78 L HA 0.579 4.922 4.340 0.005 0.000 0.281 78 L C 0.067 176.937 176.870 0.001 0.000 1.004 78 L CA -0.363 54.482 54.840 0.009 0.000 0.823 78 L CB 1.507 43.561 42.059 -0.008 0.000 1.236 78 L HN 0.626 nan 8.230 nan 0.000 0.415 79 A N 5.197 128.013 122.820 -0.006 0.000 2.621 79 A HA 0.661 4.984 4.320 0.005 0.000 0.329 79 A C 0.298 177.870 177.584 -0.019 0.000 1.458 79 A CA -0.189 51.846 52.037 -0.004 0.000 1.052 79 A CB -0.345 18.656 19.000 0.002 0.000 1.142 79 A HN 0.768 nan 8.150 nan 0.000 0.523 80 L N 2.526 123.734 121.223 -0.026 0.000 3.202 80 L HA 0.166 4.509 4.340 0.005 0.000 0.278 80 L C 0.966 177.800 176.870 -0.060 0.000 1.268 80 L CA -0.167 54.648 54.840 -0.041 0.000 1.034 80 L CB -0.030 42.003 42.059 -0.043 0.000 1.407 80 L HN 0.707 nan 8.230 nan 0.000 0.581 81 S N -2.357 113.304 115.700 -0.066 0.000 2.655 81 S HA 0.200 4.673 4.470 0.005 0.000 0.265 81 S C 0.552 175.096 174.600 -0.094 0.000 1.240 81 S CA -0.550 57.581 58.200 -0.115 0.000 0.986 81 S CB 1.361 64.493 63.200 -0.113 0.000 0.985 81 S HN 0.104 nan 8.310 nan 0.000 0.562 82 D N 0.610 120.940 120.400 -0.116 0.000 2.319 82 D HA 0.148 4.790 4.640 0.005 0.000 0.230 82 D C -0.346 175.923 176.300 -0.052 0.000 1.094 82 D CA 0.348 54.303 54.000 -0.075 0.000 0.856 82 D CB -0.389 40.365 40.800 -0.077 0.000 0.915 82 D HN 0.475 nan 8.370 nan 0.000 0.517 83 N N 1.184 119.855 118.700 -0.048 0.000 2.518 83 N HA 0.023 4.766 4.740 0.005 0.000 0.254 83 N C 0.206 175.706 175.510 -0.018 0.000 0.979 83 N CA -0.280 52.752 53.050 -0.030 0.000 0.930 83 N CB 1.372 39.843 38.487 -0.027 0.000 1.152 83 N HN -0.231 nan 8.380 nan 0.000 0.505 84 D N 2.600 122.993 120.400 -0.013 0.000 2.263 84 D HA -0.090 4.553 4.640 0.005 0.000 0.208 84 D C 1.498 177.804 176.300 0.009 0.000 0.971 84 D CA 0.736 54.733 54.000 -0.004 0.000 0.867 84 D CB 0.328 41.124 40.800 -0.006 0.000 0.929 84 D HN 0.685 nan 8.370 nan 0.000 0.492 85 A N 1.336 124.159 122.820 0.004 0.000 1.855 85 A HA -0.172 4.150 4.320 0.005 0.000 0.215 85 A C 1.876 179.487 177.584 0.045 0.000 1.191 85 A CA 1.420 53.465 52.037 0.014 0.000 0.613 85 A CB -0.323 18.665 19.000 -0.021 0.000 0.829 85 A HN -0.013 nan 8.150 nan 0.000 0.442 86 D N 0.091 120.505 120.400 0.023 0.000 2.149 86 D HA -0.143 4.499 4.640 0.005 0.000 0.198 86 D C 1.706 178.060 176.300 0.091 0.000 0.990 86 D CA 1.490 55.523 54.000 0.055 0.000 0.839 86 D CB -0.586 40.226 40.800 0.021 0.000 0.948 86 D HN 0.677 nan 8.370 nan 0.000 0.460 87 N N 0.294 119.024 118.700 0.050 0.000 2.188 87 N HA -0.065 4.678 4.740 0.005 0.000 0.184 87 N C 1.797 177.338 175.510 0.052 0.000 1.018 87 N CA 0.844 53.918 53.050 0.039 0.000 0.858 87 N CB 0.049 38.541 38.487 0.009 0.000 0.989 87 N HN 0.076 nan 8.380 nan 0.000 0.426 88 A N 0.642 123.501 122.820 0.066 0.000 1.930 88 A HA -0.100 4.223 4.320 0.005 0.000 0.217 88 A C 1.860 179.505 177.584 0.100 0.000 1.175 88 A CA 0.863 52.937 52.037 0.062 0.000 0.627 88 A CB -0.643 18.392 19.000 0.059 0.000 0.815 88 A HN 0.283 nan 8.150 nan 0.000 0.443 89 F N 0.294 120.236 119.950 -0.013 0.000 2.163 89 F HA -0.094 4.435 4.527 0.004 0.000 0.297 89 F C 2.345 178.143 175.800 -0.004 0.000 1.094 89 F CA 1.479 59.475 58.000 -0.008 0.000 1.290 89 F CB -0.232 38.765 39.000 -0.005 0.000 1.017 89 F HN 0.028 nan 8.300 nan 0.000 0.483 90 V N -0.444 119.541 119.914 0.120 0.000 2.282 90 V HA -0.347 3.776 4.120 0.005 0.000 0.249 90 V C 2.364 178.434 176.094 -0.040 0.000 1.057 90 V CA 1.855 64.176 62.300 0.034 0.000 1.032 90 V CB -0.901 30.952 31.823 0.050 0.000 0.645 90 V HN 0.216 nan 8.190 nan 0.000 0.447 91 V N -0.368 119.528 119.914 -0.030 0.000 2.287 91 V HA -0.288 3.835 4.120 0.005 0.000 0.248 91 V C 2.305 178.348 176.094 -0.086 0.000 1.053 91 V CA 2.186 64.460 62.300 -0.042 0.000 1.027 91 V CB -0.611 31.198 31.823 -0.023 0.000 0.646 91 V HN 0.442 nan 8.190 nan 0.000 0.447 92 L N -0.115 121.022 121.223 -0.143 0.000 2.012 92 L HA -0.197 4.146 4.340 0.005 0.000 0.210 92 L C 2.687 179.409 176.870 -0.246 0.000 1.073 92 L CA 1.863 56.580 54.840 -0.205 0.000 0.748 92 L CB -0.745 41.129 42.059 -0.308 0.000 0.891 92 L HN 0.317 nan 8.230 nan 0.000 0.431 93 S N 0.007 115.508 115.700 -0.331 0.000 2.359 93 S HA -0.267 4.206 4.470 0.005 0.000 0.223 93 S C 2.191 176.715 174.600 -0.127 0.000 1.039 93 S CA 1.440 59.491 58.200 -0.250 0.000 1.042 93 S CB -0.477 62.606 63.200 -0.196 0.000 0.915 93 S HN 0.530 nan 8.310 nan 0.000 0.439 94 A N 1.604 124.368 122.820 -0.092 0.000 1.908 94 A HA -0.138 4.185 4.320 0.005 0.000 0.218 94 A C 1.983 179.537 177.584 -0.050 0.000 1.181 94 A CA 1.516 53.520 52.037 -0.055 0.000 0.627 94 A CB -0.438 18.538 19.000 -0.039 0.000 0.818 94 A HN 0.488 nan 8.150 nan 0.000 0.445 95 K N -0.865 119.500 120.400 -0.057 0.000 2.439 95 K HA -0.092 4.231 4.320 0.005 0.000 0.197 95 K C 1.113 177.686 176.600 -0.045 0.000 1.041 95 K CA 1.115 57.377 56.287 -0.041 0.000 0.970 95 K CB -0.057 32.425 32.500 -0.030 0.000 0.773 95 K HN 0.533 nan 8.250 nan 0.000 0.479 96 D N 0.095 120.458 120.400 -0.063 0.000 2.333 96 D HA 0.027 4.669 4.640 0.005 0.000 0.208 96 D C 1.588 177.864 176.300 -0.040 0.000 0.984 96 D CA 0.654 54.620 54.000 -0.057 0.000 0.873 96 D CB 0.410 41.161 40.800 -0.082 0.000 0.935 96 D HN 0.062 nan 8.370 nan 0.000 0.521 97 M N -1.358 118.219 119.600 -0.038 0.000 2.530 97 M HA 0.093 4.576 4.480 0.005 0.000 0.245 97 M C 2.103 178.391 176.300 -0.021 0.000 1.198 97 M CA 0.551 55.835 55.300 -0.026 0.000 1.225 97 M CB -0.195 32.391 32.600 -0.023 0.000 1.232 97 M HN -0.098 nan 8.290 nan 0.000 0.494 98 S N -0.250 115.437 115.700 -0.022 0.000 2.475 98 S HA -0.020 4.452 4.470 0.005 0.000 0.224 98 S C 1.242 175.831 174.600 -0.018 0.000 1.042 98 S CA 0.945 59.134 58.200 -0.018 0.000 0.935 98 S CB -0.123 63.066 63.200 -0.019 0.000 0.801 98 S HN 0.572 nan 8.310 nan 0.000 0.509 99 S N 0.088 115.776 115.700 -0.020 0.000 3.143 99 S HA -0.218 4.255 4.470 0.005 0.000 0.291 99 S C 0.286 174.876 174.600 -0.016 0.000 1.294 99 S CA 1.690 59.879 58.200 -0.018 0.000 1.115 99 S CB -2.236 60.953 63.200 -0.017 0.000 1.318 99 S HN 0.702 nan 8.310 nan 0.000 0.685 100 D N -0.342 120.047 120.400 -0.017 0.000 2.502 100 D HA 0.244 4.887 4.640 0.005 0.000 0.232 100 D C 0.497 176.786 176.300 -0.018 0.000 1.137 100 D CA 0.425 54.415 54.000 -0.016 0.000 0.827 100 D CB 0.997 41.787 40.800 -0.016 0.000 1.141 100 D HN 0.490 nan 8.370 nan 0.000 0.517 101 V N 2.156 122.058 119.914 -0.021 0.000 2.508 101 V HA 0.055 4.178 4.120 0.005 0.000 0.281 101 V C 0.279 176.364 176.094 -0.016 0.000 1.041 101 V CA -0.369 61.917 62.300 -0.025 0.000 1.016 101 V CB 0.830 32.635 31.823 -0.030 0.000 0.984 101 V HN -0.079 nan 8.190 nan 0.000 0.478 102 K N 5.019 125.412 120.400 -0.012 0.000 2.416 102 K HA 0.204 4.527 4.320 0.005 0.000 0.283 102 K C 0.037 176.643 176.600 0.010 0.000 1.037 102 K CA 0.157 56.447 56.287 0.005 0.000 0.995 102 K CB 0.336 32.847 32.500 0.019 0.000 0.938 102 K HN 0.936 nan 8.250 nan 0.000 0.475 103 T N 0.272 114.832 114.554 0.009 0.000 2.823 103 T HA 0.495 4.848 4.350 0.005 0.000 0.279 103 T C -0.454 174.249 174.700 0.005 0.000 0.998 103 T CA -0.944 61.160 62.100 0.007 0.000 0.994 103 T CB 1.527 70.396 68.868 0.001 0.000 0.960 103 T HN 0.181 nan 8.240 nan 0.000 0.448 104 V N 4.365 124.280 119.914 0.002 0.000 2.531 104 V HA 0.646 4.768 4.120 0.005 0.000 0.301 104 V C -0.536 175.545 176.094 -0.021 0.000 1.034 104 V CA -0.913 61.378 62.300 -0.015 0.000 0.865 104 V CB 1.574 33.384 31.823 -0.021 0.000 0.995 104 V HN 1.003 nan 8.190 nan 0.000 0.424 105 L N 4.151 125.356 121.223 -0.030 0.000 2.410 105 L HA 0.951 5.293 4.340 0.005 0.000 0.270 105 L C -0.223 176.622 176.870 -0.041 0.000 0.983 105 L CA -0.411 54.412 54.840 -0.028 0.000 0.822 105 L CB 1.781 43.829 42.059 -0.018 0.000 1.285 105 L HN 0.750 nan 8.230 nan 0.000 0.409 106 A N 4.632 127.428 122.820 -0.041 0.000 2.288 106 A HA 0.606 4.929 4.320 0.005 0.000 0.320 106 A C -0.501 177.064 177.584 -0.032 0.000 1.217 106 A CA -0.504 51.506 52.037 -0.046 0.000 0.840 106 A CB 1.301 20.270 19.000 -0.053 0.000 1.179 106 A HN 0.824 nan 8.150 nan 0.000 0.504 107 V N 2.375 122.274 119.914 -0.026 0.000 2.488 107 V HA 0.348 4.470 4.120 0.005 0.000 0.277 107 V C 0.820 176.905 176.094 -0.015 0.000 1.046 107 V CA 0.581 62.871 62.300 -0.017 0.000 0.986 107 V CB 0.569 32.386 31.823 -0.009 0.000 0.989 107 V HN 0.784 nan 8.190 nan 0.000 0.475 108 S N 2.746 118.436 115.700 -0.017 0.000 2.388 108 S HA 0.005 4.478 4.470 0.005 0.000 0.223 108 S C 0.653 175.246 174.600 -0.010 0.000 1.034 108 S CA 1.120 59.310 58.200 -0.017 0.000 0.963 108 S CB -0.153 63.033 63.200 -0.023 0.000 0.827 108 S HN 0.992 nan 8.310 nan 0.000 0.481 109 D N 0.643 121.038 120.400 -0.008 0.000 2.425 109 D HA 0.341 4.984 4.640 0.005 0.000 0.240 109 D C 0.979 177.278 176.300 -0.002 0.000 1.080 109 D CA -0.232 53.765 54.000 -0.005 0.000 0.836 109 D CB 1.542 42.338 40.800 -0.006 0.000 1.125 109 D HN 0.067 nan 8.370 nan 0.000 0.525 110 S N 3.779 119.480 115.700 0.002 0.000 2.402 110 S HA -0.252 4.221 4.470 0.005 0.000 0.233 110 S C 1.474 176.076 174.600 0.003 0.000 1.030 110 S CA 0.935 59.139 58.200 0.005 0.000 1.003 110 S CB -0.235 62.971 63.200 0.009 0.000 0.813 110 S HN 0.540 nan 8.310 nan 0.000 0.477 111 K N 1.345 121.745 120.400 0.001 0.000 2.280 111 K HA 0.070 4.393 4.320 0.005 0.000 0.202 111 K C 1.045 177.644 176.600 -0.002 0.000 1.047 111 K CA 1.006 57.293 56.287 0.000 0.000 0.942 111 K CB -0.277 32.222 32.500 -0.001 0.000 0.739 111 K HN 0.394 nan 8.250 nan 0.000 0.457 112 N N 1.117 119.815 118.700 -0.003 0.000 2.398 112 N HA -0.007 4.735 4.740 0.005 0.000 0.188 112 N C 1.383 176.889 175.510 -0.007 0.000 1.122 112 N CA 0.177 53.224 53.050 -0.005 0.000 0.866 112 N CB 0.192 38.676 38.487 -0.006 0.000 0.970 112 N HN 0.188 nan 8.380 nan 0.000 0.462 113 L N 0.814 122.035 121.223 -0.004 0.000 1.971 113 L HA -0.218 4.125 4.340 0.005 0.000 0.215 113 L C 1.807 178.672 176.870 -0.008 0.000 1.072 113 L CA 1.420 56.258 54.840 -0.004 0.000 0.758 113 L CB -0.176 41.885 42.059 0.004 0.000 0.889 113 L HN 0.159 nan 8.230 nan 0.000 0.433 114 N N 0.502 119.198 118.700 -0.007 0.000 2.104 114 N HA -0.234 4.509 4.740 0.005 0.000 0.190 114 N C 1.661 177.157 175.510 -0.022 0.000 1.024 114 N CA 1.938 54.982 53.050 -0.010 0.000 0.853 114 N CB -0.229 38.255 38.487 -0.005 0.000 1.008 114 N HN 0.562 nan 8.380 nan 0.000 0.424 115 K N 0.933 121.321 120.400 -0.020 0.000 2.217 115 K HA -0.058 4.265 4.320 0.005 0.000 0.202 115 K C 1.876 178.452 176.600 -0.041 0.000 1.051 115 K CA 1.016 57.286 56.287 -0.028 0.000 0.952 115 K CB -0.271 32.219 32.500 -0.016 0.000 0.736 115 K HN 0.219 nan 8.250 nan 0.000 0.453 116 I N -0.780 119.768 120.570 -0.036 0.000 3.059 116 I HA 0.039 4.212 4.170 0.005 0.000 0.270 116 I C 1.480 177.554 176.117 -0.072 0.000 1.238 116 I CA 0.601 61.876 61.300 -0.043 0.000 1.478 116 I CB -0.026 37.960 38.000 -0.024 0.000 1.097 116 I HN -0.066 nan 8.210 nan 0.000 0.455 117 K N 0.754 121.110 120.400 -0.072 0.000 2.283 117 K HA 0.048 4.371 4.320 0.005 0.000 0.202 117 K C 1.875 178.323 176.600 -0.254 0.000 1.048 117 K CA 1.425 57.658 56.287 -0.090 0.000 0.948 117 K CB -0.297 32.181 32.500 -0.036 0.000 0.742 117 K HN 0.427 nan 8.250 nan 0.000 0.458 118 M N 0.775 120.224 119.600 -0.253 0.000 2.460 118 M HA -0.095 4.388 4.480 0.005 0.000 0.263 118 M C 1.795 177.778 176.300 -0.528 0.000 1.071 118 M CA 1.052 56.121 55.300 -0.385 0.000 1.096 118 M CB -0.069 32.429 32.600 -0.171 0.000 1.408 118 M HN 0.007 nan 8.290 nan 0.000 0.463 119 V N -3.928 115.788 119.914 -0.330 0.000 3.633 119 V HA 0.065 4.187 4.120 0.005 0.000 0.283 119 V C 0.231 176.251 176.094 -0.124 0.000 1.305 119 V CA -0.204 61.979 62.300 -0.195 0.000 1.153 119 V CB -1.272 30.502 31.823 -0.082 0.000 0.950 119 V HN 0.483 nan 8.190 nan 0.000 0.432 120 H N 0.257 119.321 119.070 -0.009 0.000 2.592 120 H HA -0.090 4.469 4.556 0.004 0.000 0.323 120 H C -2.069 173.251 175.328 -0.013 0.000 1.117 120 H CA 0.948 56.990 56.048 -0.010 0.000 1.120 120 H CB -1.663 28.092 29.762 -0.011 0.000 1.561 120 H HN 0.559 nan 8.280 nan 0.000 0.409 121 P HA 0.048 nan 4.420 nan 0.000 0.274 121 P C 0.408 177.730 177.300 0.037 0.000 1.231 121 P CA -0.207 62.913 63.100 0.033 0.000 0.790 121 P CB 0.949 32.653 31.700 0.006 0.000 0.951 122 D N 0.583 120.996 120.400 0.022 0.000 2.144 122 D HA 0.005 4.648 4.640 0.005 0.000 0.200 122 D C 0.512 176.816 176.300 0.007 0.000 0.978 122 D CA 1.373 55.382 54.000 0.016 0.000 0.833 122 D CB -0.060 40.747 40.800 0.011 0.000 0.961 122 D HN 0.350 nan 8.370 nan 0.000 0.470 123 I N 0.700 121.268 120.570 -0.004 0.000 2.582 123 I HA 0.334 4.507 4.170 0.005 0.000 0.292 123 I C -0.984 175.113 176.117 -0.033 0.000 1.066 123 I CA -0.667 60.619 61.300 -0.023 0.000 1.053 123 I CB 2.722 40.699 38.000 -0.039 0.000 1.241 123 I HN -0.211 nan 8.210 nan 0.000 0.421 124 I N 6.552 127.098 120.570 -0.041 0.000 2.418 124 I HA 0.310 4.482 4.170 0.005 0.000 0.287 124 I C -1.125 174.944 176.117 -0.080 0.000 1.008 124 I CA -0.741 60.532 61.300 -0.045 0.000 1.104 124 I CB 2.130 40.118 38.000 -0.020 0.000 1.264 124 I HN 0.275 nan 8.210 nan 0.000 0.438 125 L N 6.462 127.626 121.223 -0.098 0.000 2.294 125 L HA 0.443 4.786 4.340 0.005 0.000 0.283 125 L C -0.212 176.614 176.870 -0.074 0.000 1.015 125 L CA 0.204 54.955 54.840 -0.148 0.000 0.831 125 L CB 1.524 43.464 42.059 -0.197 0.000 1.217 125 L HN 0.493 nan 8.230 nan 0.000 0.420 126 S N 6.694 122.378 115.700 -0.027 0.000 2.488 126 S HA 0.475 4.948 4.470 0.005 0.000 0.310 126 S C -1.741 172.899 174.600 0.067 0.000 1.093 126 S CA -1.339 56.874 58.200 0.021 0.000 1.129 126 S CB 0.716 63.940 63.200 0.040 0.000 0.989 126 S HN 0.605 nan 8.310 nan 0.000 0.479 127 P HA -0.178 nan 4.420 nan 0.000 0.216 127 P C 1.462 178.830 177.300 0.112 0.000 1.154 127 P CA 1.142 64.294 63.100 0.087 0.000 0.865 127 P CB 0.201 31.924 31.700 0.038 0.000 0.789 128 Q N -1.229 118.614 119.800 0.071 0.000 2.083 128 Q HA -0.054 4.288 4.340 0.005 0.000 0.198 128 Q C 2.128 178.163 176.000 0.059 0.000 0.969 128 Q CA 1.237 57.072 55.803 0.053 0.000 0.838 128 Q CB -1.089 27.668 28.738 0.031 0.000 0.900 128 Q HN 0.283 nan 8.270 nan 0.000 0.436 129 L N -0.402 120.867 121.223 0.076 0.000 2.072 129 L HA -0.083 4.260 4.340 0.005 0.000 0.205 129 L C 2.164 179.095 176.870 0.101 0.000 1.079 129 L CA 1.230 56.113 54.840 0.073 0.000 0.752 129 L CB -1.047 41.056 42.059 0.073 0.000 0.906 129 L HN 0.084 nan 8.230 nan 0.000 0.436 130 F N 0.736 120.682 119.950 -0.006 0.000 2.075 130 F HA -0.126 4.401 4.527 0.000 0.000 0.297 130 F C 2.310 178.106 175.800 -0.006 0.000 1.113 130 F CA 1.695 59.691 58.000 -0.006 0.000 1.218 130 F CB -0.897 38.098 39.000 -0.008 0.000 0.984 130 F HN 0.075 nan 8.300 nan 0.000 0.472 131 G N -0.727 108.090 108.800 0.028 0.000 2.418 131 G HA2 -0.303 3.660 3.960 0.005 0.000 0.217 131 G HA3 -0.303 3.660 3.960 0.005 0.000 0.217 131 G C 1.762 176.602 174.900 -0.101 0.000 1.158 131 G CA 1.316 46.374 45.100 -0.069 0.000 0.771 131 G HN 0.532 nan 8.290 nan 0.000 0.545 132 S N 0.293 115.961 115.700 -0.052 0.000 2.383 132 S HA -0.087 4.386 4.470 0.005 0.000 0.227 132 S C 2.064 176.617 174.600 -0.079 0.000 1.026 132 S CA 1.688 59.858 58.200 -0.049 0.000 0.981 132 S CB -0.311 62.876 63.200 -0.020 0.000 0.818 132 S HN 0.552 nan 8.310 nan 0.000 0.472 133 E N 0.988 121.126 120.200 -0.102 0.000 2.106 133 E HA -0.060 4.293 4.350 0.005 0.000 0.192 133 E C 1.956 178.457 176.600 -0.165 0.000 0.984 133 E CA 1.242 57.574 56.400 -0.114 0.000 0.806 133 E CB -0.240 29.399 29.700 -0.101 0.000 0.750 133 E HN 0.671 nan 8.360 nan 0.000 0.458 134 I N 0.788 121.197 120.570 -0.269 0.000 2.394 134 I HA -0.244 3.929 4.170 0.005 0.000 0.251 134 I C 2.391 178.416 176.117 -0.152 0.000 1.136 134 I CA 0.540 61.682 61.300 -0.262 0.000 1.425 134 I CB -0.105 37.654 38.000 -0.401 0.000 1.079 134 I HN 0.248 nan 8.210 nan 0.000 0.425 135 L N 0.522 121.671 121.223 -0.123 0.000 1.994 135 L HA -0.226 4.117 4.340 0.005 0.000 0.208 135 L C 2.887 179.719 176.870 -0.063 0.000 1.071 135 L CA 1.556 56.349 54.840 -0.077 0.000 0.745 135 L CB -0.513 41.511 42.059 -0.059 0.000 0.892 135 L HN 0.246 nan 8.230 nan 0.000 0.431 136 A N -0.009 122.774 122.820 -0.062 0.000 1.873 136 A HA -0.315 4.008 4.320 0.005 0.000 0.218 136 A C 2.218 179.774 177.584 -0.047 0.000 1.193 136 A CA 2.167 54.175 52.037 -0.047 0.000 0.629 136 A CB -0.597 18.376 19.000 -0.044 0.000 0.826 136 A HN 0.298 nan 8.150 nan 0.000 0.447 137 R N -0.702 119.762 120.500 -0.060 0.000 2.097 137 R HA -0.128 4.214 4.340 0.005 0.000 0.236 137 R C 2.077 178.350 176.300 -0.045 0.000 1.135 137 R CA 1.772 57.840 56.100 -0.053 0.000 0.934 137 R CB -1.137 29.122 30.300 -0.068 0.000 0.846 137 R HN 0.372 nan 8.270 nan 0.000 0.431 138 V N 0.766 120.649 119.914 -0.052 0.000 2.343 138 V HA -0.220 3.903 4.120 0.005 0.000 0.247 138 V C 2.181 178.256 176.094 -0.031 0.000 1.051 138 V CA 1.787 64.062 62.300 -0.041 0.000 1.036 138 V CB -0.488 31.308 31.823 -0.045 0.000 0.654 138 V HN 0.281 nan 8.190 nan 0.000 0.451 139 L N 0.289 121.493 121.223 -0.032 0.000 2.275 139 L HA -0.087 4.256 4.340 0.005 0.000 0.215 139 L C 2.094 178.951 176.870 -0.021 0.000 1.119 139 L CA 1.300 56.125 54.840 -0.024 0.000 0.790 139 L CB -0.588 41.457 42.059 -0.024 0.000 0.919 139 L HN 0.396 nan 8.230 nan 0.000 0.443 140 N N 0.276 118.962 118.700 -0.023 0.000 2.461 140 N HA -0.002 4.740 4.740 0.005 0.000 0.188 140 N C 1.230 176.730 175.510 -0.017 0.000 1.134 140 N CA 0.821 53.859 53.050 -0.019 0.000 0.878 140 N CB 0.296 38.771 38.487 -0.021 0.000 0.972 140 N HN 0.270 nan 8.380 nan 0.000 0.456 141 G N -0.221 108.568 108.800 -0.018 0.000 2.159 141 G HA2 -0.291 3.672 3.960 0.005 0.000 0.256 141 G HA3 -0.291 3.672 3.960 0.005 0.000 0.256 141 G C -0.191 174.699 174.900 -0.016 0.000 0.977 141 G CA 0.409 45.500 45.100 -0.015 0.000 0.652 141 G HN 0.537 nan 8.290 nan 0.000 0.531 142 E N 0.316 120.505 120.200 -0.019 0.000 2.371 142 E HA 0.519 4.872 4.350 0.005 0.000 0.257 142 E C 0.105 176.694 176.600 -0.019 0.000 1.134 142 E CA -0.193 56.196 56.400 -0.018 0.000 0.919 142 E CB 0.831 30.518 29.700 -0.021 0.000 1.025 142 E HN 0.512 nan 8.360 nan 0.000 0.438 143 E N 0.847 121.038 120.200 -0.015 0.000 2.195 143 E HA 0.403 4.755 4.350 0.005 0.000 0.271 143 E C -0.726 175.866 176.600 -0.013 0.000 0.923 143 E CA -0.501 55.891 56.400 -0.013 0.000 0.790 143 E CB 1.598 31.293 29.700 -0.008 0.000 1.155 143 E HN 0.298 nan 8.360 nan 0.000 0.402 144 I N 3.742 124.304 120.570 -0.014 0.000 2.382 144 I HA 0.199 4.372 4.170 0.005 0.000 0.286 144 I C -0.008 176.110 176.117 0.001 0.000 1.002 144 I CA -0.872 60.421 61.300 -0.011 0.000 1.135 144 I CB 0.879 38.864 38.000 -0.024 0.000 1.288 144 I HN 0.455 nan 8.210 nan 0.000 0.448 145 N N 5.480 124.184 118.700 0.007 0.000 2.482 145 N HA 0.111 4.854 4.740 0.005 0.000 0.279 145 N C 0.491 176.013 175.510 0.021 0.000 1.182 145 N CA -0.629 52.428 53.050 0.012 0.000 0.969 145 N CB 1.052 39.545 38.487 0.010 0.000 1.201 145 N HN 0.578 nan 8.380 nan 0.000 0.523 146 N N 0.321 119.034 118.700 0.022 0.000 2.132 146 N HA -0.221 4.522 4.740 0.005 0.000 0.191 146 N C 0.232 175.761 175.510 0.032 0.000 1.015 146 N CA 1.527 54.594 53.050 0.029 0.000 0.864 146 N CB -0.115 38.386 38.487 0.024 0.000 1.006 146 N HN 0.464 nan 8.380 nan 0.000 0.430 147 D N 0.421 120.837 120.400 0.025 0.000 2.117 147 D HA -0.089 4.554 4.640 0.005 0.000 0.198 147 D C 2.141 178.460 176.300 0.032 0.000 0.982 147 D CA 0.926 54.941 54.000 0.025 0.000 0.828 147 D CB -0.206 40.605 40.800 0.019 0.000 0.967 147 D HN 0.413 nan 8.370 nan 0.000 0.464 148 M N -0.292 119.326 119.600 0.030 0.000 2.117 148 M HA -0.122 4.361 4.480 0.005 0.000 0.262 148 M C 2.125 178.460 176.300 0.058 0.000 1.065 148 M CA 0.743 56.063 55.300 0.033 0.000 1.114 148 M CB -0.160 32.451 32.600 0.019 0.000 1.361 148 M HN 0.016 nan 8.290 nan 0.000 0.408 149 L N 0.143 121.407 121.223 0.069 0.000 1.994 149 L HA -0.143 4.199 4.340 0.005 0.000 0.208 149 L C 2.291 179.245 176.870 0.140 0.000 1.071 149 L CA 1.592 56.508 54.840 0.127 0.000 0.745 149 L CB -0.520 41.611 42.059 0.119 0.000 0.892 149 L HN 0.020 nan 8.230 nan 0.000 0.431 150 V N -1.240 118.722 119.914 0.081 0.000 2.332 150 V HA -0.311 3.812 4.120 0.005 0.000 0.248 150 V C 2.761 178.886 176.094 0.052 0.000 1.055 150 V CA 1.865 64.196 62.300 0.053 0.000 1.038 150 V CB -0.759 31.084 31.823 0.033 0.000 0.651 150 V HN 0.641 nan 8.190 nan 0.000 0.450 151 S N -0.614 115.120 115.700 0.056 0.000 2.383 151 S HA -0.251 4.222 4.470 0.005 0.000 0.229 151 S C 1.972 176.613 174.600 0.068 0.000 1.030 151 S CA 2.015 60.245 58.200 0.050 0.000 1.002 151 S CB -0.324 62.901 63.200 0.043 0.000 0.829 151 S HN 0.557 nan 8.310 nan 0.000 0.467 152 M N 0.287 119.956 119.600 0.114 0.000 2.279 152 M HA -0.018 4.465 4.480 0.005 0.000 0.264 152 M C 1.873 178.245 176.300 0.120 0.000 1.062 152 M CA 1.177 56.579 55.300 0.171 0.000 1.099 152 M CB -0.321 32.483 32.600 0.340 0.000 1.394 152 M HN 0.343 nan 8.290 nan 0.000 0.426 153 L N -0.458 120.793 121.223 0.048 0.000 2.202 153 L HA 0.101 4.444 4.340 0.005 0.000 0.205 153 L C 0.891 177.746 176.870 -0.026 0.000 1.083 153 L CA -0.076 54.730 54.840 -0.056 0.000 0.790 153 L CB -0.089 41.901 42.059 -0.116 0.000 0.942 153 L HN 0.195 nan 8.230 nan 0.000 0.452 154 L N 1.317 122.540 121.223 0.001 0.000 2.499 154 L HA -0.021 4.321 4.340 0.005 0.000 0.273 154 L C 0.429 177.307 176.870 0.013 0.000 1.195 154 L CA 0.375 55.218 54.840 0.006 0.000 0.882 154 L CB 0.131 42.198 42.059 0.012 0.000 1.133 154 L HN 0.303 nan 8.230 nan 0.000 0.483 155 N N 0.000 118.708 118.700 0.013 0.000 1.763 155 N HA 0.000 4.743 4.740 0.005 0.000 0.220 155 N CA 0.000 53.065 53.050 0.025 0.000 0.885 155 N CB 0.000 38.505 38.487 0.031 0.000 1.341 155 N HN 0.000 nan 8.380 nan 0.000 0.667