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 3l2h_1_C DATA FIRST_RESID 2 DATA SEQUENCE DTRKLLLTAQ EISRXKGEHK VHFLNPGAVR VNKSLGDAVG LRHXGIHLIQ DATA SEQUENCE IEPGKESTEY HLHHYEEEAV YVLSGKGTLT XENDQYPIAP GDFVGFPCHA DATA SEQUENCE AAHSISNDGT ETLVCLVIGQ RLDQDVVDYP NQHKRLYRNN GEWNLVDXAD DATA SEQUENCE IRVLREP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.296 176.300 -0.006 0.000 2.045 2 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 2 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 3 T N 1.159 115.709 114.554 -0.006 0.000 2.995 3 T HA -0.125 4.226 4.350 0.001 0.000 0.269 3 T C 1.794 176.489 174.700 -0.007 0.000 1.091 3 T CA 0.867 62.963 62.100 -0.008 0.000 1.128 3 T CB -0.004 68.860 68.868 -0.007 0.000 0.891 3 T HN 0.251 nan 8.240 nan 0.000 0.492 4 R N 1.908 122.405 120.500 -0.006 0.000 2.152 4 R HA -0.005 4.336 4.340 0.001 0.000 0.232 4 R C 2.477 178.774 176.300 -0.005 0.000 1.117 4 R CA 1.497 57.594 56.100 -0.005 0.000 0.981 4 R CB -1.030 29.268 30.300 -0.003 0.000 0.870 4 R HN 0.408 nan 8.270 nan 0.000 0.451 5 K N 0.044 120.440 120.400 -0.006 0.000 2.360 5 K HA 0.020 4.341 4.320 0.001 0.000 0.201 5 K C 1.648 178.242 176.600 -0.010 0.000 1.046 5 K CA 1.300 57.583 56.287 -0.007 0.000 0.945 5 K CB -0.505 31.991 32.500 -0.008 0.000 0.750 5 K HN 0.482 nan 8.250 nan 0.000 0.464 6 L N -0.179 121.037 121.223 -0.012 0.000 2.529 6 L HA 0.325 4.665 4.340 0.001 0.000 0.223 6 L C 0.812 177.674 176.870 -0.014 0.000 1.113 6 L CA -0.113 54.717 54.840 -0.016 0.000 0.861 6 L CB 0.048 42.097 42.059 -0.018 0.000 1.012 6 L HN 0.201 nan 8.230 nan 0.000 0.461 7 L N 1.169 122.386 121.223 -0.010 0.000 2.282 7 L HA 0.442 4.782 4.340 0.001 0.000 0.288 7 L C -0.725 176.142 176.870 -0.004 0.000 1.033 7 L CA -0.110 54.725 54.840 -0.007 0.000 0.807 7 L CB 1.139 43.194 42.059 -0.006 0.000 1.209 7 L HN -0.098 nan 8.230 nan 0.000 0.423 8 L N 5.195 126.417 121.223 -0.003 0.000 2.298 8 L HA 0.467 4.807 4.340 0.001 0.000 0.284 8 L C 0.524 177.397 176.870 0.004 0.000 1.013 8 L CA -0.695 54.146 54.840 0.001 0.000 0.824 8 L CB 1.534 43.595 42.059 0.002 0.000 1.221 8 L HN 0.736 nan 8.230 nan 0.000 0.418 9 T N -0.515 114.042 114.554 0.006 0.000 2.813 9 T HA 0.266 4.617 4.350 0.001 0.000 0.297 9 T C 1.391 176.099 174.700 0.012 0.000 1.036 9 T CA -0.010 62.095 62.100 0.008 0.000 1.044 9 T CB 1.591 70.463 68.868 0.008 0.000 0.993 9 T HN 0.613 nan 8.240 nan 0.000 0.535 10 A N 0.525 123.354 122.820 0.014 0.000 1.917 10 A HA -0.177 4.144 4.320 0.001 0.000 0.219 10 A C 2.445 180.040 177.584 0.019 0.000 1.182 10 A CA 2.110 54.158 52.037 0.019 0.000 0.633 10 A CB -1.205 17.807 19.000 0.020 0.000 0.819 10 A HN 1.000 nan 8.150 nan 0.000 0.448 11 Q N -0.522 119.287 119.800 0.016 0.000 2.084 11 Q HA -0.222 4.118 4.340 0.001 0.000 0.202 11 Q C 1.944 177.954 176.000 0.016 0.000 0.978 11 Q CA 1.782 57.594 55.803 0.016 0.000 0.844 11 Q CB -0.160 28.586 28.738 0.013 0.000 0.898 11 Q HN 0.788 nan 8.270 nan 0.000 0.426 12 E N 0.194 120.402 120.200 0.014 0.000 2.085 12 E HA -0.195 4.156 4.350 0.001 0.000 0.194 12 E C 1.991 178.602 176.600 0.018 0.000 0.994 12 E CA 1.342 57.751 56.400 0.014 0.000 0.801 12 E CB -0.094 29.613 29.700 0.011 0.000 0.743 12 E HN 0.456 nan 8.360 nan 0.000 0.453 13 I N 1.022 121.604 120.570 0.020 0.000 2.315 13 I HA -0.254 3.916 4.170 0.001 0.000 0.248 13 I C 2.651 178.786 176.117 0.030 0.000 1.117 13 I CA 1.189 62.505 61.300 0.026 0.000 1.404 13 I CB -0.334 37.683 38.000 0.028 0.000 1.071 13 I HN 0.138 nan 8.210 nan 0.000 0.419 14 S N 0.769 116.486 115.700 0.027 0.000 2.423 14 S HA -0.053 4.418 4.470 0.001 0.000 0.231 14 S C 1.294 175.910 174.600 0.026 0.000 1.014 14 S CA 0.266 58.482 58.200 0.028 0.000 0.965 14 S CB -0.175 63.040 63.200 0.025 0.000 0.785 14 S HN 0.319 nan 8.310 nan 0.000 0.495 18 G N 2.576 111.409 108.800 0.054 0.000 2.332 18 G HA2 0.277 4.237 3.960 0.001 0.000 0.310 18 G HA3 0.277 4.237 3.960 0.001 0.000 0.310 18 G C -0.798 174.148 174.900 0.076 0.000 1.123 18 G CA -0.343 44.797 45.100 0.066 0.000 0.873 18 G HN 0.558 nan 8.290 nan 0.000 0.460 19 E N 1.107 121.352 120.200 0.076 0.000 2.290 19 E HA 0.007 4.357 4.350 0.001 0.000 0.277 19 E C -0.132 176.528 176.600 0.099 0.000 1.035 19 E CA -0.245 56.203 56.400 0.081 0.000 0.873 19 E CB 0.681 30.418 29.700 0.061 0.000 1.029 19 E HN 0.590 nan 8.360 nan 0.000 0.419 20 H N 5.044 124.127 119.070 0.022 0.000 2.819 20 H HA 0.103 4.659 4.556 0.001 0.000 0.303 20 H C -0.823 174.517 175.328 0.019 0.000 1.058 20 H CA 0.124 56.185 56.048 0.021 0.000 1.471 20 H CB 0.344 30.116 29.762 0.016 0.000 1.480 20 H HN 0.236 nan 8.280 nan 0.000 0.517 21 K N 5.016 125.202 120.400 -0.357 0.000 2.378 21 K HA 0.346 4.667 4.320 0.001 0.000 0.252 21 K C -1.088 175.323 176.600 -0.314 0.000 0.931 21 K CA -1.029 55.112 56.287 -0.243 0.000 0.794 21 K CB 2.917 35.354 32.500 -0.105 0.000 1.181 21 K HN 0.300 nan 8.250 nan 0.000 0.425 22 V N 2.490 122.298 119.914 -0.178 0.000 2.487 22 V HA 0.161 4.281 4.120 0.001 0.000 0.298 22 V C 0.070 176.178 176.094 0.023 0.000 1.028 22 V CA -0.982 61.270 62.300 -0.082 0.000 0.860 22 V CB 1.515 33.315 31.823 -0.038 0.000 0.991 22 V HN 0.716 nan 8.190 nan 0.000 0.427 23 H N 4.325 123.383 119.070 -0.020 0.000 2.928 23 H HA 0.015 4.572 4.556 0.001 0.000 0.338 23 H C 1.007 176.344 175.328 0.014 0.000 1.047 23 H CA 0.311 56.375 56.048 0.026 0.000 1.435 23 H CB 1.117 30.863 29.762 -0.027 0.000 1.428 23 H HN 0.731 nan 8.280 nan 0.000 0.590 24 F N 3.767 123.535 119.950 -0.304 0.000 2.333 24 F HA -0.059 4.469 4.527 0.001 0.000 0.300 24 F C 1.153 176.936 175.800 -0.029 0.000 1.083 24 F CA 0.758 58.665 58.000 -0.155 0.000 1.395 24 F CB -0.367 38.513 39.000 -0.200 0.000 1.056 24 F HN 0.359 nan 8.300 nan 0.000 0.529 25 L N -0.276 120.637 121.223 -0.517 0.000 2.693 25 L HA 0.240 4.581 4.340 0.001 0.000 0.235 25 L C -0.092 176.657 176.870 -0.200 0.000 1.127 25 L CA 0.040 54.597 54.840 -0.472 0.000 0.914 25 L CB -0.187 41.369 42.059 -0.838 0.000 1.193 25 L HN 0.157 nan 8.230 nan 0.000 0.502 26 N N -0.040 118.624 118.700 -0.061 0.000 2.607 26 N HA 0.231 4.971 4.740 0.001 0.000 0.271 26 N C -2.333 173.168 175.510 -0.014 0.000 1.142 26 N CA -1.541 51.463 53.050 -0.077 0.000 0.810 26 N CB 1.811 40.206 38.487 -0.154 0.000 1.306 26 N HN -0.288 nan 8.380 nan 0.000 0.536 27 P HA 0.068 nan 4.420 nan 0.000 0.225 27 P C 1.069 178.374 177.300 0.008 0.000 1.148 27 P CA 0.784 63.888 63.100 0.006 0.000 0.779 27 P CB 0.241 31.943 31.700 0.004 0.000 0.780 28 G N -0.490 108.305 108.800 -0.007 0.000 2.813 28 G HA2 0.117 4.077 3.960 0.001 0.000 0.209 28 G HA3 0.117 4.077 3.960 0.001 0.000 0.209 28 G C 0.653 175.550 174.900 -0.004 0.000 1.150 28 G CA 0.230 45.327 45.100 -0.005 0.000 0.785 28 G HN 0.359 nan 8.290 nan 0.000 0.535 29 A N 0.925 123.742 122.820 -0.005 0.000 2.923 29 A HA 0.620 4.940 4.320 0.001 0.000 0.306 29 A C -0.584 177.004 177.584 0.006 0.000 1.542 29 A CA -0.252 51.788 52.037 0.003 0.000 1.225 29 A CB 0.164 19.163 19.000 -0.002 0.000 1.147 29 A HN 0.091 nan 8.150 nan 0.000 0.542 30 V N 3.913 123.821 119.914 -0.010 0.000 2.495 30 V HA 0.731 4.851 4.120 0.001 0.000 0.298 30 V C 0.226 176.295 176.094 -0.041 0.000 1.031 30 V CA -0.635 61.631 62.300 -0.057 0.000 0.871 30 V CB 1.460 33.279 31.823 -0.005 0.000 0.988 30 V HN 1.020 nan 8.190 nan 0.000 0.432 31 R N 2.677 123.125 120.500 -0.087 0.000 2.781 31 R HA 0.839 5.179 4.340 0.001 0.000 0.269 31 R C -2.202 174.083 176.300 -0.025 0.000 1.025 31 R CA -0.789 55.296 56.100 -0.025 0.000 0.914 31 R CB 2.072 32.373 30.300 0.001 0.000 1.236 31 R HN 0.308 nan 8.270 nan 0.000 0.465 32 V N 1.530 121.464 119.914 0.033 0.000 2.398 32 V HA 0.319 4.440 4.120 0.001 0.000 0.286 32 V C -0.615 175.512 176.094 0.055 0.000 1.026 32 V CA -0.714 61.620 62.300 0.057 0.000 0.868 32 V CB 1.257 33.128 31.823 0.079 0.000 0.982 32 V HN 0.802 nan 8.190 nan 0.000 0.443 33 N N 3.824 122.557 118.700 0.056 0.000 2.392 33 N HA 0.456 5.197 4.740 0.001 0.000 0.283 33 N C -0.898 174.678 175.510 0.109 0.000 1.003 33 N CA -0.609 52.486 53.050 0.076 0.000 0.892 33 N CB 1.231 39.739 38.487 0.035 0.000 1.193 33 N HN 0.568 nan 8.380 nan 0.000 0.487 34 K N 1.793 122.275 120.400 0.136 0.000 2.425 34 K HA 0.234 4.555 4.320 0.001 0.000 0.259 34 K C -0.994 175.695 176.600 0.149 0.000 0.978 34 K CA -0.598 55.760 56.287 0.119 0.000 0.883 34 K CB 1.604 34.155 32.500 0.084 0.000 1.110 34 K HN 0.302 nan 8.250 nan 0.000 0.436 35 S N 4.664 120.451 115.700 0.146 0.000 2.494 35 S HA 0.159 4.629 4.470 0.001 0.000 0.312 35 S C 1.264 175.839 174.600 -0.041 0.000 1.121 35 S CA -0.552 57.684 58.200 0.059 0.000 1.068 35 S CB -0.067 63.200 63.200 0.111 0.000 1.141 35 S HN 0.555 nan 8.310 nan 0.000 0.527 36 L N 4.454 125.628 121.223 -0.081 0.000 2.056 36 L HA 0.055 4.395 4.340 0.001 0.000 0.207 36 L C 2.791 179.614 176.870 -0.079 0.000 1.078 36 L CA 1.264 56.071 54.840 -0.056 0.000 0.749 36 L CB -1.060 40.975 42.059 -0.039 0.000 0.901 36 L HN 0.736 nan 8.230 nan 0.000 0.433 37 G N -0.089 108.627 108.800 -0.140 0.000 2.446 37 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 37 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 37 G C 1.210 176.063 174.900 -0.079 0.000 1.168 37 G CA 0.922 45.953 45.100 -0.115 0.000 0.771 37 G HN 0.311 nan 8.290 nan 0.000 0.551 38 D N 0.974 121.331 120.400 -0.071 0.000 2.144 38 D HA -0.038 4.602 4.640 0.001 0.000 0.200 38 D C 2.836 179.126 176.300 -0.017 0.000 0.978 38 D CA 1.080 55.064 54.000 -0.025 0.000 0.833 38 D CB -0.243 40.563 40.800 0.010 0.000 0.961 38 D HN 0.315 nan 8.370 nan 0.000 0.470 39 A N 0.889 123.698 122.820 -0.018 0.000 1.972 39 A HA -0.133 4.188 4.320 0.001 0.000 0.219 39 A C 2.290 179.865 177.584 -0.015 0.000 1.169 39 A CA 1.748 53.780 52.037 -0.009 0.000 0.635 39 A CB -0.338 18.659 19.000 -0.005 0.000 0.810 39 A HN 0.264 nan 8.150 nan 0.000 0.446 40 V N -5.106 114.793 119.914 -0.026 0.000 3.578 40 V HA 0.591 4.711 4.120 0.001 0.000 0.290 40 V C 1.191 177.264 176.094 -0.035 0.000 1.376 40 V CA 0.765 63.049 62.300 -0.027 0.000 1.083 40 V CB -0.438 31.367 31.823 -0.030 0.000 0.911 40 V HN 1.465 nan 8.190 nan 0.000 0.433 41 G N 0.697 109.474 108.800 -0.038 0.000 2.148 41 G HA2 -0.184 3.777 3.960 0.001 0.000 0.203 41 G HA3 -0.184 3.777 3.960 0.001 0.000 0.203 41 G C -0.118 174.739 174.900 -0.071 0.000 0.993 41 G CA 0.040 45.114 45.100 -0.044 0.000 0.661 41 G HN 0.529 nan 8.290 nan 0.000 0.518 42 L N -0.137 121.038 121.223 -0.080 0.000 2.453 42 L HA 0.402 4.742 4.340 0.001 0.000 0.272 42 L C 1.781 178.592 176.870 -0.098 0.000 1.182 42 L CA 0.057 54.828 54.840 -0.115 0.000 0.858 42 L CB 0.667 42.671 42.059 -0.093 0.000 1.120 42 L HN 0.218 nan 8.230 nan 0.000 0.474 43 R N 0.373 120.777 120.500 -0.161 0.000 2.369 43 R HA 0.203 4.544 4.340 0.001 0.000 0.210 43 R C 0.248 176.615 176.300 0.113 0.000 0.881 43 R CA -0.166 55.912 56.100 -0.036 0.000 1.031 43 R CB 0.440 30.732 30.300 -0.013 0.000 1.184 43 R HN 0.665 nan 8.270 nan 0.000 0.581 47 I N 3.589 123.965 120.570 -0.323 0.000 2.468 47 I HA 0.387 4.557 4.170 0.001 0.000 0.284 47 I C -0.745 175.166 176.117 -0.344 0.000 1.038 47 I CA -0.756 60.435 61.300 -0.180 0.000 1.083 47 I CB 1.783 39.732 38.000 -0.084 0.000 1.223 47 I HN 0.430 nan 8.210 nan 0.000 0.443 48 H N 5.926 125.037 119.070 0.068 0.000 2.538 48 H HA 0.410 4.967 4.556 0.001 0.000 0.353 48 H C -1.102 174.271 175.328 0.075 0.000 1.109 48 H CA -0.938 55.151 56.048 0.067 0.000 1.192 48 H CB 3.300 33.104 29.762 0.071 0.000 1.555 48 H HN 0.319 nan 8.280 nan 0.000 0.518 49 L N 5.179 126.507 121.223 0.174 0.000 2.257 49 L HA 0.349 4.689 4.340 0.001 0.000 0.290 49 L C -0.180 176.769 176.870 0.132 0.000 1.044 49 L CA -0.386 54.534 54.840 0.134 0.000 0.810 49 L CB -0.113 42.004 42.059 0.096 0.000 1.193 49 L HN 0.545 nan 8.230 nan 0.000 0.425 50 I N 1.691 122.334 120.570 0.121 0.000 2.693 50 I HA 0.617 4.787 4.170 0.001 0.000 0.303 50 I C -1.042 175.122 176.117 0.078 0.000 1.025 50 I CA -0.731 60.627 61.300 0.096 0.000 1.086 50 I CB 2.005 40.060 38.000 0.092 0.000 1.268 50 I HN 0.593 nan 8.210 nan 0.000 0.440 51 Q N 5.713 125.553 119.800 0.066 0.000 2.325 51 Q HA 0.635 4.976 4.340 0.001 0.000 0.270 51 Q C -1.329 174.702 176.000 0.051 0.000 1.020 51 Q CA -0.496 55.341 55.803 0.057 0.000 0.785 51 Q CB 2.964 31.736 28.738 0.056 0.000 1.259 51 Q HN 0.629 nan 8.270 nan 0.000 0.452 52 I N 2.247 122.846 120.570 0.048 0.000 2.382 52 I HA 0.281 4.452 4.170 0.001 0.000 0.286 52 I C 0.022 176.163 176.117 0.039 0.000 1.002 52 I CA -0.892 60.433 61.300 0.042 0.000 1.135 52 I CB 1.470 39.496 38.000 0.043 0.000 1.288 52 I HN 0.392 nan 8.210 nan 0.000 0.448 53 E N 6.625 126.848 120.200 0.039 0.000 2.345 53 E HA 0.322 4.672 4.350 0.001 0.000 0.259 53 E C -2.342 174.275 176.600 0.029 0.000 1.117 53 E CA -2.127 54.294 56.400 0.035 0.000 0.913 53 E CB 0.291 30.015 29.700 0.039 0.000 1.057 53 E HN 0.215 nan 8.360 nan 0.000 0.432 54 P HA 0.012 nan 4.420 nan 0.000 0.262 54 P C 0.586 177.897 177.300 0.018 0.000 1.182 54 P CA 1.233 64.345 63.100 0.020 0.000 0.761 54 P CB 0.330 32.040 31.700 0.017 0.000 0.795 55 G N 1.193 110.001 108.800 0.015 0.000 2.175 55 G HA2 -0.180 3.781 3.960 0.001 0.000 0.244 55 G HA3 -0.180 3.781 3.960 0.001 0.000 0.244 55 G C 0.162 175.069 174.900 0.011 0.000 0.982 55 G CA -0.147 44.960 45.100 0.011 0.000 0.641 55 G HN 0.477 nan 8.290 nan 0.000 0.527 56 K N 0.523 120.932 120.400 0.016 0.000 2.258 56 K HA 0.760 5.080 4.320 0.001 0.000 0.236 56 K C 0.158 176.766 176.600 0.013 0.000 1.008 56 K CA -0.557 55.739 56.287 0.015 0.000 0.869 56 K CB 1.471 33.985 32.500 0.023 0.000 1.171 56 K HN 0.438 nan 8.250 nan 0.000 0.447 57 E N -0.370 119.835 120.200 0.008 0.000 2.320 57 E HA 0.195 4.545 4.350 0.001 0.000 0.264 57 E C 0.369 176.979 176.600 0.016 0.000 0.923 57 E CA -0.452 55.953 56.400 0.007 0.000 0.796 57 E CB 1.650 31.340 29.700 -0.016 0.000 1.262 57 E HN 0.594 nan 8.360 nan 0.000 0.428 58 S N -0.204 115.513 115.700 0.028 0.000 2.496 58 S HA 0.029 4.499 4.470 0.001 0.000 0.224 58 S C 0.788 175.417 174.600 0.049 0.000 0.996 58 S CA 0.580 58.812 58.200 0.053 0.000 0.927 58 S CB 0.325 63.581 63.200 0.094 0.000 0.774 58 S HN 0.491 nan 8.310 nan 0.000 0.524 59 T N 0.067 114.612 114.554 -0.015 0.000 2.652 59 T HA 0.333 4.684 4.350 0.001 0.000 0.303 59 T C -2.524 172.013 174.700 -0.273 0.000 1.738 59 T CA -0.598 61.448 62.100 -0.090 0.000 0.969 59 T CB 1.309 70.198 68.868 0.035 0.000 1.778 59 T HN 0.199 nan 8.240 nan 0.000 0.494 60 E N 1.017 120.839 120.200 -0.631 0.000 2.200 60 E HA 0.417 4.767 4.350 0.001 0.000 0.283 60 E C -1.113 175.467 176.600 -0.034 0.000 1.015 60 E CA -0.464 55.698 56.400 -0.397 0.000 0.819 60 E CB 0.311 29.629 29.700 -0.637 0.000 1.081 60 E HN 0.550 nan 8.360 nan 0.000 0.397 61 Y N 6.952 127.154 120.300 -0.163 0.000 2.910 61 Y HA -0.069 4.481 4.550 0.001 0.000 0.358 61 Y C -0.091 175.729 175.900 -0.133 0.000 1.293 61 Y CA 1.207 59.183 58.100 -0.208 0.000 1.630 61 Y CB -0.110 38.256 38.460 -0.156 0.000 1.178 61 Y HN 0.594 nan 8.280 nan 0.000 0.550 62 H N 5.504 124.228 119.070 -0.577 0.000 3.017 62 H HA 0.622 5.179 4.556 0.001 0.000 0.346 62 H C -2.155 172.788 175.328 -0.641 0.000 1.286 62 H CA -1.303 54.373 56.048 -0.620 0.000 1.120 62 H CB 1.402 30.811 29.762 -0.588 0.000 1.860 62 H HN 0.713 nan 8.280 nan 0.000 0.542 63 L N 2.069 123.020 121.223 -0.453 0.000 2.476 63 L HA 0.370 4.711 4.340 0.001 0.000 0.269 63 L C -1.282 175.438 176.870 -0.250 0.000 0.965 63 L CA -0.597 54.046 54.840 -0.328 0.000 0.845 63 L CB 1.819 43.702 42.059 -0.292 0.000 1.259 63 L HN 0.689 nan 8.230 nan 0.000 0.403 64 H N 3.909 122.933 119.070 -0.078 0.000 2.525 64 H HA 0.241 4.798 4.556 0.001 0.000 0.339 64 H C 0.009 175.220 175.328 -0.194 0.000 1.109 64 H CA -0.090 55.913 56.048 -0.074 0.000 1.352 64 H CB 1.619 31.361 29.762 -0.033 0.000 1.461 64 H HN 0.768 nan 8.280 nan 0.000 0.533 65 H N 1.654 120.534 119.070 -0.317 0.000 2.486 65 H HA -0.035 4.522 4.556 0.001 0.000 0.287 65 H C 0.595 175.537 175.328 -0.642 0.000 1.010 65 H CA 0.695 56.302 56.048 -0.735 0.000 1.324 65 H CB 0.898 30.391 29.762 -0.448 0.000 1.446 65 H HN 0.578 nan 8.280 nan 0.000 0.537 66 Y N 0.376 120.708 120.300 0.055 0.000 2.652 66 Y HA 0.175 4.726 4.550 0.001 0.000 0.275 66 Y C 0.467 176.371 175.900 0.006 0.000 1.133 66 Y CA -0.249 57.877 58.100 0.043 0.000 1.246 66 Y CB 0.933 39.420 38.460 0.044 0.000 1.334 66 Y HN -0.073 nan 8.280 nan 0.000 0.493 67 E N 2.099 122.361 120.200 0.103 0.000 2.229 67 E HA 0.138 4.489 4.350 0.001 0.000 0.283 67 E C -0.637 175.890 176.600 -0.121 0.000 1.030 67 E CA -0.242 56.126 56.400 -0.054 0.000 0.836 67 E CB 0.915 30.484 29.700 -0.218 0.000 1.068 67 E HN 0.279 nan 8.360 nan 0.000 0.401 68 E N 2.248 122.425 120.200 -0.038 0.000 2.390 68 E HA 0.123 4.473 4.350 0.001 0.000 0.261 68 E C -0.201 176.390 176.600 -0.016 0.000 1.076 68 E CA 0.214 56.615 56.400 0.002 0.000 0.905 68 E CB 0.993 30.718 29.700 0.040 0.000 0.984 68 E HN 0.415 nan 8.360 nan 0.000 0.427 69 E N -0.073 120.172 120.200 0.075 0.000 2.413 69 E HA 0.653 5.003 4.350 0.001 0.000 0.277 69 E C -1.989 174.715 176.600 0.174 0.000 0.958 69 E CA -0.778 55.691 56.400 0.115 0.000 0.779 69 E CB 1.836 31.622 29.700 0.144 0.000 1.278 69 E HN 0.487 nan 8.360 nan 0.000 0.456 70 A N 1.486 124.382 122.820 0.126 0.000 2.612 70 A HA 0.660 4.981 4.320 0.001 0.000 0.293 70 A C -1.748 175.842 177.584 0.009 0.000 1.075 70 A CA -0.539 51.477 52.037 -0.035 0.000 0.680 70 A CB 1.751 20.724 19.000 -0.046 0.000 1.279 70 A HN 0.273 nan 8.150 nan 0.000 0.411 71 V N 0.954 120.786 119.914 -0.137 0.000 2.709 71 V HA 0.557 4.677 4.120 0.001 0.000 0.308 71 V C -1.441 174.700 176.094 0.078 0.000 1.062 71 V CA -0.444 61.868 62.300 0.020 0.000 0.901 71 V CB 1.719 33.564 31.823 0.036 0.000 1.003 71 V HN 0.891 nan 8.190 nan 0.000 0.425 72 Y N 3.687 124.040 120.300 0.088 0.000 2.338 72 Y HA 0.674 5.224 4.550 0.000 0.000 0.333 72 Y C -0.414 175.547 175.900 0.102 0.000 0.968 72 Y CA -0.753 57.438 58.100 0.151 0.000 1.123 72 Y CB 1.921 40.520 38.460 0.231 0.000 1.165 72 Y HN 0.436 nan 8.280 nan 0.000 0.452 73 V N 8.176 127.876 119.914 -0.356 0.000 2.432 73 V HA 0.098 4.218 4.120 0.001 0.000 0.271 73 V C 0.785 176.732 176.094 -0.245 0.000 1.046 73 V CA 0.097 62.270 62.300 -0.213 0.000 0.945 73 V CB 0.917 32.645 31.823 -0.159 0.000 0.992 73 V HN 0.956 nan 8.190 nan 0.000 0.471 74 L N 3.341 124.535 121.223 -0.048 0.000 2.286 74 L HA 0.214 4.555 4.340 0.001 0.000 0.203 74 L C 0.922 177.794 176.870 0.004 0.000 1.068 74 L CA 0.696 55.545 54.840 0.014 0.000 0.811 74 L CB 0.296 42.406 42.059 0.084 0.000 0.989 74 L HN 0.840 nan 8.230 nan 0.000 0.467 75 S N -1.657 114.046 115.700 0.006 0.000 2.588 75 S HA 0.724 5.195 4.470 0.001 0.000 0.269 75 S C -0.239 174.365 174.600 0.008 0.000 1.157 75 S CA -0.230 57.975 58.200 0.007 0.000 0.824 75 S CB 1.924 65.135 63.200 0.020 0.000 1.126 75 S HN 0.462 nan 8.310 nan 0.000 0.464 76 G N 0.964 109.769 108.800 0.008 0.000 2.760 76 G HA2 0.063 4.023 3.960 0.001 0.000 0.246 76 G HA3 0.063 4.023 3.960 0.001 0.000 0.246 76 G C -1.363 173.541 174.900 0.006 0.000 1.359 76 G CA -0.295 44.812 45.100 0.011 0.000 0.861 76 G HN 1.011 nan 8.290 nan 0.000 0.541 77 K N -0.468 119.939 120.400 0.011 0.000 2.477 77 K HA 0.795 5.116 4.320 0.001 0.000 0.255 77 K C 0.119 176.732 176.600 0.021 0.000 0.952 77 K CA -0.500 55.795 56.287 0.012 0.000 0.826 77 K CB 2.389 34.897 32.500 0.012 0.000 1.331 77 K HN 1.475 nan 8.250 nan 0.000 0.437 78 G N -0.015 108.801 108.800 0.027 0.000 2.788 78 G HA2 0.538 4.498 3.960 0.001 0.000 0.293 78 G HA3 0.538 4.498 3.960 0.001 0.000 0.293 78 G C -1.466 173.463 174.900 0.047 0.000 1.392 78 G CA -0.472 44.650 45.100 0.037 0.000 0.810 78 G HN 0.316 nan 8.290 nan 0.000 0.508 79 T N 0.846 115.433 114.554 0.056 0.000 2.815 79 T HA 0.432 4.783 4.350 0.001 0.000 0.289 79 T C -0.840 173.921 174.700 0.102 0.000 1.000 79 T CA -0.258 61.883 62.100 0.068 0.000 0.958 79 T CB 1.340 70.232 68.868 0.039 0.000 0.944 79 T HN 0.508 nan 8.240 nan 0.000 0.442 80 L N 4.395 125.709 121.223 0.152 0.000 2.281 80 L HA 0.575 4.916 4.340 0.001 0.000 0.285 80 L C 0.238 177.260 176.870 0.253 0.000 1.074 80 L CA 0.524 55.493 54.840 0.214 0.000 0.817 80 L CB 0.541 42.730 42.059 0.218 0.000 1.168 80 L HN 0.565 nan 8.230 nan 0.000 0.434 84 N N 0.598 119.410 118.700 0.187 0.000 2.828 84 N HA -0.138 4.602 4.740 0.001 0.000 0.248 84 N C -0.572 174.939 175.510 0.001 0.000 1.044 84 N CA 1.347 54.417 53.050 0.034 0.000 0.851 84 N CB -0.498 38.001 38.487 0.020 0.000 1.136 84 N HN 0.349 nan 8.380 nan 0.000 0.572 85 D N 0.861 121.282 120.400 0.035 0.000 2.252 85 D HA 0.330 4.971 4.640 0.001 0.000 0.245 85 D C 0.246 176.441 176.300 -0.174 0.000 1.009 85 D CA -0.183 53.747 54.000 -0.116 0.000 0.870 85 D CB 1.176 41.879 40.800 -0.162 0.000 1.251 85 D HN 0.036 nan 8.370 nan 0.000 0.460 86 Q N 1.072 120.676 119.800 -0.327 0.000 2.282 86 Q HA 0.454 4.795 4.340 0.001 0.000 0.260 86 Q C -1.171 174.569 176.000 -0.434 0.000 0.964 86 Q CA -0.700 54.968 55.803 -0.224 0.000 0.880 86 Q CB 1.825 30.490 28.738 -0.123 0.000 1.286 86 Q HN 0.386 nan 8.270 nan 0.000 0.445 87 Y N 1.518 121.833 120.300 0.025 0.000 2.442 87 Y HA 0.369 4.919 4.550 0.001 0.000 0.344 87 Y C -2.234 173.676 175.900 0.015 0.000 0.976 87 Y CA -2.641 55.470 58.100 0.018 0.000 1.040 87 Y CB 1.549 40.020 38.460 0.018 0.000 1.228 87 Y HN 0.481 nan 8.280 nan 0.000 0.451 88 P HA 0.297 nan 4.420 nan 0.000 0.276 88 P C -0.781 176.570 177.300 0.085 0.000 1.230 88 P CA 0.053 63.206 63.100 0.088 0.000 0.776 88 P CB 1.369 33.103 31.700 0.058 0.000 0.888 89 I N -0.474 120.130 120.570 0.057 0.000 2.785 89 I HA 0.924 5.094 4.170 0.001 0.000 0.302 89 I C -0.941 175.180 176.117 0.006 0.000 1.069 89 I CA -1.254 60.062 61.300 0.027 0.000 1.045 89 I CB 2.409 40.422 38.000 0.021 0.000 1.236 89 I HN 0.407 nan 8.210 nan 0.000 0.429 90 A N 4.185 126.993 122.820 -0.019 0.000 2.557 90 A HA 0.883 5.203 4.320 0.001 0.000 0.292 90 A C -3.078 174.466 177.584 -0.067 0.000 1.139 90 A CA -1.543 50.478 52.037 -0.027 0.000 0.665 90 A CB 1.123 20.116 19.000 -0.011 0.000 1.285 90 A HN 0.550 nan 8.150 nan 0.000 0.433 91 P HA 0.392 nan 4.420 nan 0.000 0.271 91 P C 0.893 178.107 177.300 -0.143 0.000 1.216 91 P CA 2.051 65.089 63.100 -0.104 0.000 0.771 91 P CB 0.852 32.523 31.700 -0.049 0.000 0.864 92 G N 1.763 110.379 108.800 -0.307 0.000 2.217 92 G HA2 -0.185 3.775 3.960 0.001 0.000 0.246 92 G HA3 -0.185 3.775 3.960 0.001 0.000 0.246 92 G C -0.082 174.642 174.900 -0.292 0.000 0.990 92 G CA -0.328 44.589 45.100 -0.305 0.000 0.627 92 G HN 0.492 nan 8.290 nan 0.000 0.522 93 D N -0.037 120.213 120.400 -0.251 0.000 2.382 93 D HA 0.566 5.206 4.640 0.001 0.000 0.245 93 D C -0.250 176.015 176.300 -0.058 0.000 1.120 93 D CA 0.193 54.131 54.000 -0.103 0.000 0.890 93 D CB 1.006 41.761 40.800 -0.075 0.000 1.201 93 D HN 0.180 nan 8.370 nan 0.000 0.433 94 F N 2.034 121.959 119.950 -0.042 0.000 2.540 94 F HA 0.515 5.042 4.527 0.000 0.000 0.317 94 F C -1.266 174.497 175.800 -0.061 0.000 1.104 94 F CA -0.880 57.153 58.000 0.056 0.000 0.913 94 F CB 1.484 40.579 39.000 0.159 0.000 1.170 94 F HN 0.075 nan 8.300 nan 0.000 0.450 95 V N 5.477 124.887 119.914 -0.841 0.000 2.686 95 V HA 0.908 5.029 4.120 0.001 0.000 0.306 95 V C -0.748 174.592 176.094 -1.258 0.000 1.065 95 V CA -0.051 61.728 62.300 -0.868 0.000 0.894 95 V CB 1.502 33.001 31.823 -0.541 0.000 1.004 95 V HN 1.077 nan 8.190 nan 0.000 0.424 96 G N 4.753 112.871 108.800 -1.137 0.000 2.519 96 G HA2 0.728 4.689 3.960 0.001 0.000 0.307 96 G HA3 0.728 4.689 3.960 0.001 0.000 0.307 96 G C -1.682 172.661 174.900 -0.927 0.000 1.266 96 G CA -0.518 44.090 45.100 -0.820 0.000 0.970 96 G HN 0.556 nan 8.290 nan 0.000 0.481 97 F N 1.553 121.408 119.950 -0.158 0.000 2.552 97 F HA 0.358 4.886 4.527 0.000 0.000 0.369 97 F C -2.097 173.673 175.800 -0.049 0.000 1.112 97 F CA -1.872 56.064 58.000 -0.106 0.000 1.129 97 F CB 2.083 41.021 39.000 -0.103 0.000 1.360 97 F HN 0.152 nan 8.300 nan 0.000 0.473 98 P HA -0.009 nan 4.420 nan 0.000 0.269 98 P C -0.142 177.200 177.300 0.070 0.000 1.217 98 P CA -0.357 62.777 63.100 0.056 0.000 0.783 98 P CB 0.518 32.234 31.700 0.027 0.000 0.898 99 C N 2.995 122.315 119.300 0.033 0.000 2.563 99 C HA -0.032 4.428 4.460 0.001 0.000 0.411 99 C C 1.391 176.379 174.990 -0.003 0.000 1.386 99 C CA 0.532 59.523 59.018 -0.044 0.000 1.703 99 C CB -1.742 25.956 27.740 -0.071 0.000 2.596 99 C HN 0.751 nan 8.230 nan 0.000 0.605 100 H N -0.288 118.721 119.070 -0.101 0.000 3.010 100 H HA -0.268 4.289 4.556 0.001 0.000 0.272 100 H C 1.326 176.604 175.328 -0.083 0.000 1.151 100 H CA 1.055 57.006 56.048 -0.161 0.000 1.159 100 H CB -1.454 28.173 29.762 -0.225 0.000 1.295 100 H HN 0.889 nan 8.280 nan 0.000 0.344 101 A N 0.306 123.167 122.820 0.069 0.000 1.887 101 A HA 0.571 4.891 4.320 0.001 0.000 0.212 101 A C 1.284 178.909 177.584 0.068 0.000 1.198 101 A CA 1.243 53.320 52.037 0.067 0.000 0.628 101 A CB 0.495 19.535 19.000 0.067 0.000 0.847 101 A HN 0.847 nan 8.150 nan 0.000 0.449 102 A N -1.673 121.205 122.820 0.097 0.000 2.547 102 A HA 0.621 4.941 4.320 0.001 0.000 0.298 102 A C -0.311 177.240 177.584 -0.055 0.000 1.062 102 A CA -0.024 52.061 52.037 0.080 0.000 0.748 102 A CB 0.056 19.169 19.000 0.187 0.000 1.288 102 A HN 1.510 nan 8.150 nan 0.000 0.396 103 A N 2.877 125.558 122.820 -0.231 0.000 2.425 103 A HA 0.701 5.021 4.320 0.001 0.000 0.249 103 A C 0.182 177.422 177.584 -0.573 0.000 1.084 103 A CA 0.411 52.060 52.037 -0.647 0.000 0.781 103 A CB -0.007 18.379 19.000 -1.024 0.000 1.019 103 A HN 1.944 nan 8.150 nan 0.000 0.490 104 H N -0.246 118.301 119.070 -0.872 0.000 3.017 104 H HA 0.775 5.332 4.556 0.001 0.000 0.346 104 H C -1.184 173.989 175.328 -0.258 0.000 1.286 104 H CA -0.126 55.698 56.048 -0.374 0.000 1.120 104 H CB 1.377 30.916 29.762 -0.371 0.000 1.860 104 H HN 1.019 nan 8.280 nan 0.000 0.542 105 S N 1.319 116.973 115.700 -0.077 0.000 2.570 105 S HA 0.639 5.110 4.470 0.001 0.000 0.270 105 S C -1.213 173.453 174.600 0.110 0.000 1.149 105 S CA -0.913 57.191 58.200 -0.160 0.000 0.837 105 S CB 1.624 64.806 63.200 -0.030 0.000 1.124 105 S HN 0.574 nan 8.310 nan 0.000 0.465 106 I N 1.611 122.238 120.570 0.095 0.000 2.474 106 I HA 0.626 4.796 4.170 0.001 0.000 0.294 106 I C -0.215 175.939 176.117 0.063 0.000 1.005 106 I CA -0.420 60.952 61.300 0.120 0.000 1.113 106 I CB 2.160 40.249 38.000 0.150 0.000 1.289 106 I HN 0.719 nan 8.210 nan 0.000 0.436 107 S N 4.223 119.955 115.700 0.054 0.000 2.513 107 S HA 0.417 4.888 4.470 0.001 0.000 0.299 107 S C -0.745 173.874 174.600 0.033 0.000 1.087 107 S CA -0.661 57.557 58.200 0.031 0.000 1.012 107 S CB 1.228 64.437 63.200 0.015 0.000 1.044 107 S HN 0.588 nan 8.310 nan 0.000 0.485 108 N N 2.966 121.682 118.700 0.027 0.000 2.589 108 N HA 0.270 5.011 4.740 0.001 0.000 0.232 108 N C -0.834 174.687 175.510 0.018 0.000 1.015 108 N CA -0.359 52.707 53.050 0.026 0.000 0.931 108 N CB 0.646 39.150 38.487 0.028 0.000 1.150 108 N HN 0.538 nan 8.380 nan 0.000 0.512 109 D N 1.679 122.088 120.400 0.016 0.000 2.463 109 D HA 0.188 4.828 4.640 0.001 0.000 0.224 109 D C 0.905 177.211 176.300 0.010 0.000 1.174 109 D CA -0.073 53.933 54.000 0.010 0.000 0.829 109 D CB 0.459 41.262 40.800 0.006 0.000 0.993 109 D HN 0.592 nan 8.370 nan 0.000 0.497 110 G N 0.240 109.048 108.800 0.013 0.000 2.606 110 G HA2 0.305 4.265 3.960 0.001 0.000 0.262 110 G HA3 0.305 4.265 3.960 0.001 0.000 0.262 110 G C 0.985 175.893 174.900 0.012 0.000 1.394 110 G CA 0.097 45.205 45.100 0.012 0.000 1.044 110 G HN 0.111 nan 8.290 nan 0.000 0.553 111 T N -3.313 111.248 114.554 0.012 0.000 2.975 111 T HA 0.277 4.628 4.350 0.001 0.000 0.257 111 T C 0.510 175.219 174.700 0.014 0.000 1.003 111 T CA 0.173 62.280 62.100 0.012 0.000 0.932 111 T CB 0.314 69.188 68.868 0.010 0.000 1.087 111 T HN 0.452 nan 8.240 nan 0.000 0.512 112 E N 1.470 121.679 120.200 0.016 0.000 2.222 112 E HA 0.391 4.741 4.350 0.001 0.000 0.267 112 E C -0.872 175.741 176.600 0.021 0.000 0.963 112 E CA -0.601 55.809 56.400 0.018 0.000 0.837 112 E CB 1.568 31.278 29.700 0.016 0.000 1.183 112 E HN 0.096 nan 8.360 nan 0.000 0.403 113 T N 2.492 117.061 114.554 0.024 0.000 2.934 113 T HA 0.043 4.393 4.350 0.001 0.000 0.306 113 T C -0.089 174.629 174.700 0.029 0.000 1.042 113 T CA -0.018 62.099 62.100 0.029 0.000 1.145 113 T CB 0.097 68.984 68.868 0.032 0.000 0.982 113 T HN 0.274 nan 8.240 nan 0.000 0.544 114 L N 5.648 126.891 121.223 0.033 0.000 2.264 114 L HA 0.545 4.886 4.340 0.001 0.000 0.289 114 L C -0.850 176.044 176.870 0.042 0.000 1.044 114 L CA -0.211 54.649 54.840 0.033 0.000 0.807 114 L CB 0.776 42.856 42.059 0.035 0.000 1.192 114 L HN 0.415 nan 8.230 nan 0.000 0.425 115 V N 5.024 124.963 119.914 0.040 0.000 2.444 115 V HA 0.569 4.689 4.120 0.001 0.000 0.294 115 V C -0.419 175.710 176.094 0.058 0.000 1.022 115 V CA -0.423 61.908 62.300 0.053 0.000 0.850 115 V CB 1.325 33.178 31.823 0.051 0.000 0.992 115 V HN 0.932 nan 8.190 nan 0.000 0.426 116 C N 4.880 124.229 119.300 0.081 0.000 2.898 116 C HA 0.630 5.090 4.460 0.001 0.000 0.304 116 C C -0.285 174.789 174.990 0.140 0.000 1.237 116 C CA -0.993 58.086 59.018 0.102 0.000 1.529 116 C CB 1.958 29.757 27.740 0.098 0.000 2.021 116 C HN 0.766 nan 8.230 nan 0.000 0.474 117 L N 2.156 123.490 121.223 0.185 0.000 2.292 117 L HA 0.613 4.954 4.340 0.001 0.000 0.284 117 L C -0.567 176.421 176.870 0.198 0.000 1.065 117 L CA -0.238 54.718 54.840 0.193 0.000 0.806 117 L CB 1.112 43.298 42.059 0.212 0.000 1.175 117 L HN 0.402 nan 8.230 nan 0.000 0.431 118 V N 5.474 125.508 119.914 0.201 0.000 2.417 118 V HA 0.469 4.589 4.120 0.001 0.000 0.291 118 V C -0.069 176.156 176.094 0.218 0.000 1.024 118 V CA -0.356 62.068 62.300 0.207 0.000 0.861 118 V CB 1.915 33.861 31.823 0.204 0.000 0.985 118 V HN 0.498 nan 8.190 nan 0.000 0.436 119 I N 3.949 124.628 120.570 0.182 0.000 2.436 119 I HA 0.821 4.992 4.170 0.001 0.000 0.289 119 I C 0.443 176.640 176.117 0.134 0.000 1.010 119 I CA -0.137 61.252 61.300 0.149 0.000 1.098 119 I CB 2.101 40.187 38.000 0.142 0.000 1.266 119 I HN 0.747 nan 8.210 nan 0.000 0.434 120 G N 4.214 113.085 108.800 0.117 0.000 2.704 120 G HA2 0.448 4.409 3.960 0.001 0.000 0.293 120 G HA3 0.448 4.409 3.960 0.001 0.000 0.293 120 G C -1.611 173.326 174.900 0.061 0.000 1.421 120 G CA -0.553 44.594 45.100 0.079 0.000 0.870 120 G HN 0.456 nan 8.290 nan 0.000 0.492 121 Q N -0.120 119.696 119.800 0.028 0.000 2.373 121 Q HA 0.311 4.652 4.340 0.001 0.000 0.255 121 Q C -0.134 175.886 176.000 0.034 0.000 0.980 121 Q CA 0.142 55.965 55.803 0.033 0.000 0.882 121 Q CB 1.223 29.971 28.738 0.017 0.000 1.249 121 Q HN 0.305 nan 8.270 nan 0.000 0.438 122 R N 2.879 123.413 120.500 0.057 0.000 2.320 122 R HA 0.413 4.753 4.340 0.001 0.000 0.319 122 R C -0.947 175.377 176.300 0.040 0.000 0.969 122 R CA -0.284 55.851 56.100 0.058 0.000 0.857 122 R CB 0.579 30.932 30.300 0.088 0.000 1.160 122 R HN 0.461 nan 8.270 nan 0.000 0.491 123 L N 1.626 122.860 121.223 0.018 0.000 2.330 123 L HA 0.324 4.664 4.340 0.001 0.000 0.271 123 L C 0.766 177.628 176.870 -0.014 0.000 1.013 123 L CA -0.785 54.054 54.840 -0.002 0.000 0.816 123 L CB 1.869 43.927 42.059 -0.001 0.000 1.287 123 L HN 0.438 nan 8.230 nan 0.000 0.435 124 D N 0.233 120.617 120.400 -0.028 0.000 2.219 124 D HA -0.063 4.577 4.640 0.001 0.000 0.205 124 D C 0.046 176.307 176.300 -0.064 0.000 0.970 124 D CA 1.320 55.301 54.000 -0.031 0.000 0.851 124 D CB 0.307 41.088 40.800 -0.032 0.000 0.943 124 D HN 0.480 nan 8.370 nan 0.000 0.488 125 Q N 0.056 119.796 119.800 -0.100 0.000 2.323 125 Q HA 0.506 4.846 4.340 0.001 0.000 0.271 125 Q C -1.284 174.627 176.000 -0.148 0.000 1.048 125 Q CA -0.632 55.082 55.803 -0.148 0.000 0.792 125 Q CB 2.763 31.373 28.738 -0.213 0.000 1.280 125 Q HN -0.192 nan 8.270 nan 0.000 0.441 126 D N 0.699 121.039 120.400 -0.100 0.000 2.599 126 D HA 0.575 5.215 4.640 0.001 0.000 0.252 126 D C -1.685 174.608 176.300 -0.011 0.000 1.232 126 D CA -0.509 53.510 54.000 0.032 0.000 0.819 126 D CB 2.401 43.234 40.800 0.054 0.000 1.401 126 D HN 0.248 nan 8.370 nan 0.000 0.429 127 V N 1.263 121.190 119.914 0.021 0.000 2.588 127 V HA 0.651 4.771 4.120 0.001 0.000 0.304 127 V C -0.500 175.319 176.094 -0.459 0.000 1.042 127 V CA -0.722 61.396 62.300 -0.303 0.000 0.877 127 V CB 1.815 33.377 31.823 -0.436 0.000 0.996 127 V HN 0.441 nan 8.190 nan 0.000 0.425 128 V N 3.063 122.663 119.914 -0.524 0.000 2.577 128 V HA 0.522 4.643 4.120 0.001 0.000 0.303 128 V C -1.028 174.669 176.094 -0.662 0.000 1.042 128 V CA -0.697 61.250 62.300 -0.588 0.000 0.872 128 V CB 2.118 33.559 31.823 -0.637 0.000 0.998 128 V HN 0.809 nan 8.190 nan 0.000 0.423 129 D N 2.646 122.695 120.400 -0.585 0.000 2.175 129 D HA 0.472 5.112 4.640 0.001 0.000 0.248 129 D C -1.040 174.859 176.300 -0.668 0.000 1.047 129 D CA -0.004 53.723 54.000 -0.455 0.000 0.883 129 D CB 1.754 42.452 40.800 -0.170 0.000 1.180 129 D HN 0.506 nan 8.370 nan 0.000 0.438 130 Y N 1.347 121.587 120.300 -0.100 0.000 2.863 130 Y HA 0.249 4.800 4.550 0.001 0.000 0.348 130 Y C -1.636 174.206 175.900 -0.096 0.000 1.028 130 Y CA -1.976 56.069 58.100 -0.091 0.000 1.213 130 Y CB 1.493 39.903 38.460 -0.082 0.000 1.120 130 Y HN 0.242 nan 8.280 nan 0.000 0.598 131 P HA -0.157 nan 4.420 nan 0.000 0.218 131 P C 1.009 178.158 177.300 -0.251 0.000 1.148 131 P CA 1.515 64.564 63.100 -0.085 0.000 0.822 131 P CB 0.473 32.194 31.700 0.035 0.000 0.784 132 N N -1.120 117.546 118.700 -0.057 0.000 2.331 132 N HA -0.087 4.654 4.740 0.001 0.000 0.180 132 N C 1.568 177.017 175.510 -0.102 0.000 1.019 132 N CA 0.930 53.907 53.050 -0.122 0.000 0.881 132 N CB -0.418 38.038 38.487 -0.052 0.000 0.972 132 N HN 0.279 nan 8.380 nan 0.000 0.435 133 Q N -0.210 119.562 119.800 -0.046 0.000 2.408 133 Q HA 0.065 4.405 4.340 0.001 0.000 0.205 133 Q C -0.386 175.701 176.000 0.146 0.000 0.919 133 Q CA 0.095 55.927 55.803 0.048 0.000 0.932 133 Q CB 0.120 28.861 28.738 0.005 0.000 1.058 133 Q HN 0.477 nan 8.270 nan 0.000 0.517 134 H N -0.146 118.969 119.070 0.075 0.000 2.770 134 H HA -0.129 4.427 4.556 0.001 0.000 0.309 134 H C -0.483 174.889 175.328 0.073 0.000 1.206 134 H CA 0.920 57.008 56.048 0.066 0.000 1.147 134 H CB -1.471 28.319 29.762 0.047 0.000 1.422 134 H HN 0.202 nan 8.280 nan 0.000 0.420 135 K N 0.432 120.923 120.400 0.152 0.000 2.435 135 K HA 0.602 4.923 4.320 0.001 0.000 0.251 135 K C 0.143 176.826 176.600 0.140 0.000 0.954 135 K CA -0.767 55.612 56.287 0.153 0.000 0.820 135 K CB 2.906 35.499 32.500 0.157 0.000 1.292 135 K HN 0.110 nan 8.250 nan 0.000 0.436 136 R N 2.321 122.856 120.500 0.058 0.000 2.534 136 R HA 0.424 4.764 4.340 0.001 0.000 0.301 136 R C -1.614 174.600 176.300 -0.142 0.000 0.961 136 R CA -0.801 55.221 56.100 -0.130 0.000 0.871 136 R CB 0.945 31.062 30.300 -0.305 0.000 1.170 136 R HN 0.443 nan 8.270 nan 0.000 0.446 137 L N 4.877 126.002 121.223 -0.163 0.000 2.287 137 L HA 0.422 4.762 4.340 0.001 0.000 0.287 137 L C -1.743 174.918 176.870 -0.349 0.000 1.022 137 L CA -0.310 54.475 54.840 -0.091 0.000 0.814 137 L CB 0.977 43.109 42.059 0.122 0.000 1.217 137 L HN 0.585 nan 8.230 nan 0.000 0.420 138 Y N 4.824 125.082 120.300 -0.070 0.000 2.353 138 Y HA 0.528 5.079 4.550 0.001 0.000 0.340 138 Y C 0.196 175.988 175.900 -0.180 0.000 0.972 138 Y CA -0.425 57.608 58.100 -0.112 0.000 1.157 138 Y CB 0.960 39.385 38.460 -0.058 0.000 1.157 138 Y HN 0.523 nan 8.280 nan 0.000 0.495 139 R N 3.580 123.984 120.500 -0.160 0.000 2.310 139 R HA 0.426 4.766 4.340 0.001 0.000 0.324 139 R C -1.411 174.789 176.300 -0.166 0.000 0.955 139 R CA -0.441 55.455 56.100 -0.340 0.000 0.830 139 R CB 0.417 30.304 30.300 -0.689 0.000 1.154 139 R HN 0.673 nan 8.270 nan 0.000 0.458 140 N N 4.205 122.854 118.700 -0.085 0.000 2.577 140 N HA 0.126 4.866 4.740 0.001 0.000 0.275 140 N C -1.229 174.280 175.510 -0.003 0.000 1.091 140 N CA -0.492 52.532 53.050 -0.043 0.000 0.843 140 N CB 1.408 39.879 38.487 -0.026 0.000 1.295 140 N HN 0.715 nan 8.380 nan 0.000 0.530 141 N N 1.637 120.334 118.700 -0.004 0.000 2.686 141 N HA -0.251 4.490 4.740 0.001 0.000 0.261 141 N C 0.975 176.530 175.510 0.074 0.000 1.001 141 N CA 1.255 54.322 53.050 0.028 0.000 0.764 141 N CB -0.532 37.963 38.487 0.013 0.000 0.898 141 N HN 1.005 nan 8.380 nan 0.000 0.544 142 G N -0.074 108.810 108.800 0.141 0.000 2.268 142 G HA2 -0.346 3.614 3.960 0.001 0.000 0.240 142 G HA3 -0.346 3.614 3.960 0.001 0.000 0.240 142 G C -0.115 174.954 174.900 0.282 0.000 1.010 142 G CA 0.608 45.836 45.100 0.215 0.000 0.618 142 G HN 0.635 nan 8.290 nan 0.000 0.516 143 E N 0.285 120.609 120.200 0.207 0.000 2.194 143 E HA 0.461 4.811 4.350 0.001 0.000 0.284 143 E C -0.698 176.081 176.600 0.298 0.000 1.035 143 E CA -1.011 55.514 56.400 0.209 0.000 0.836 143 E CB 0.288 30.048 29.700 0.100 0.000 1.070 143 E HN 0.262 nan 8.360 nan 0.000 0.401 144 W N 3.744 125.025 121.300 -0.032 0.000 2.376 144 W HA 0.370 5.031 4.660 0.001 0.000 0.312 144 W C -0.453 176.071 176.519 0.009 0.000 1.060 144 W CA -0.652 56.672 57.345 -0.035 0.000 1.221 144 W CB 0.874 30.259 29.460 -0.124 0.000 1.281 144 W HN 0.446 nan 8.180 nan 0.000 0.456 145 N N 3.444 122.278 118.700 0.224 0.000 2.442 145 N HA 0.456 5.197 4.740 0.001 0.000 0.274 145 N C -1.634 174.031 175.510 0.258 0.000 1.002 145 N CA -0.795 52.386 53.050 0.218 0.000 0.910 145 N CB 1.705 40.309 38.487 0.195 0.000 1.244 145 N HN 0.183 nan 8.380 nan 0.000 0.492 146 L N 3.745 125.106 121.223 0.230 0.000 2.296 146 L HA 0.574 4.914 4.340 0.001 0.000 0.286 146 L C -1.184 175.804 176.870 0.197 0.000 1.023 146 L CA -0.592 54.383 54.840 0.226 0.000 0.812 146 L CB 1.438 43.650 42.059 0.256 0.000 1.223 146 L HN 0.196 nan 8.230 nan 0.000 0.421 147 V N 3.940 123.970 119.914 0.194 0.000 2.638 147 V HA 0.423 4.543 4.120 0.001 0.000 0.306 147 V C -0.429 175.751 176.094 0.144 0.000 1.052 147 V CA -0.967 61.443 62.300 0.182 0.000 0.885 147 V CB 1.707 33.690 31.823 0.267 0.000 0.999 147 V HN 0.652 nan 8.190 nan 0.000 0.424 151 D N 0.394 120.836 120.400 0.070 0.000 2.340 151 D HA 0.285 4.925 4.640 0.001 0.000 0.217 151 D C 0.117 176.463 176.300 0.077 0.000 1.081 151 D CA 0.380 54.420 54.000 0.066 0.000 0.842 151 D CB 0.439 41.281 40.800 0.069 0.000 0.934 151 D HN 0.535 nan 8.370 nan 0.000 0.511 152 I N 1.963 122.588 120.570 0.091 0.000 2.315 152 I HA 0.174 4.344 4.170 0.001 0.000 0.291 152 I C 0.311 176.475 176.117 0.078 0.000 1.006 152 I CA -0.677 60.684 61.300 0.102 0.000 1.265 152 I CB 0.941 39.028 38.000 0.144 0.000 1.387 152 I HN -0.453 nan 8.210 nan 0.000 0.475 153 R N 6.210 126.747 120.500 0.062 0.000 2.196 153 R HA 0.310 4.650 4.340 0.001 0.000 0.340 153 R C -0.790 175.543 176.300 0.055 0.000 1.043 153 R CA -0.617 55.513 56.100 0.049 0.000 0.883 153 R CB 0.874 31.194 30.300 0.034 0.000 1.078 153 R HN 0.332 nan 8.270 nan 0.000 0.462 154 V N 6.151 126.099 119.914 0.057 0.000 2.372 154 V HA 0.080 4.201 4.120 0.001 0.000 0.261 154 V C 1.712 177.832 176.094 0.045 0.000 1.055 154 V CA -0.024 62.312 62.300 0.060 0.000 0.930 154 V CB 0.572 32.433 31.823 0.064 0.000 1.031 154 V HN 0.695 nan 8.190 nan 0.000 0.479 155 L N 3.920 125.167 121.223 0.041 0.000 2.307 155 L HA 0.287 4.627 4.340 0.001 0.000 0.211 155 L C 1.041 177.928 176.870 0.028 0.000 1.099 155 L CA 0.762 55.620 54.840 0.030 0.000 0.816 155 L CB 0.060 42.134 42.059 0.025 0.000 0.952 155 L HN 0.535 nan 8.230 nan 0.000 0.455 156 R N -0.443 120.077 120.500 0.034 0.000 2.663 156 R HA 0.289 4.630 4.340 0.001 0.000 0.267 156 R C -1.249 175.073 176.300 0.036 0.000 1.038 156 R CA -0.504 55.614 56.100 0.030 0.000 0.886 156 R CB 2.260 32.576 30.300 0.026 0.000 1.249 156 R HN -0.008 nan 8.270 nan 0.000 0.463 157 E N 2.134 122.349 120.200 0.025 0.000 2.410 157 E HA 0.651 5.001 4.350 0.001 0.000 0.269 157 E C -2.429 174.174 176.600 0.005 0.000 0.937 157 E CA -1.827 54.585 56.400 0.020 0.000 0.793 157 E CB 1.858 31.566 29.700 0.014 0.000 1.314 157 E HN 0.299 nan 8.360 nan 0.000 0.447 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 158 P CB 0.000 31.681 31.700 -0.032 0.000 0.726