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 2zvn_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGGMQIF VKTLTGKTIT LEVEPSDTIE DATA SEQUENCE NVKAKIQDKE GIPPDQQRLI FAGKQLEDGR TLSDYNIQKE STLHLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.260 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.051 0.000 1.302 2 Q N 4.737 124.473 119.800 -0.108 0.000 2.323 2 Q HA 0.663 5.003 4.340 0.000 0.000 0.271 2 Q C -1.098 174.720 176.000 -0.304 0.000 1.048 2 Q CA -0.644 55.069 55.803 -0.150 0.000 0.792 2 Q CB 3.037 31.709 28.738 -0.111 0.000 1.280 2 Q HN 0.740 nan 8.270 nan 0.000 0.441 3 I N -1.113 119.277 120.570 -0.301 0.000 2.828 3 I HA 0.620 4.790 4.170 0.000 0.000 0.302 3 I C -1.440 174.493 176.117 -0.307 0.000 1.101 3 I CA -0.912 60.135 61.300 -0.421 0.000 1.031 3 I CB 1.507 39.345 38.000 -0.269 0.000 1.231 3 I HN 0.272 nan 8.210 nan 0.000 0.427 4 F N 3.679 123.574 119.950 -0.092 0.000 2.470 4 F HA 0.780 5.307 4.527 0.000 0.000 0.329 4 F C 0.256 175.991 175.800 -0.108 0.000 1.072 4 F CA -1.292 56.656 58.000 -0.086 0.000 0.989 4 F CB 1.663 40.617 39.000 -0.076 0.000 1.193 4 F HN 0.213 nan 8.300 nan 0.000 0.481 5 V N 1.627 121.608 119.914 0.111 0.000 2.638 5 V HA 0.520 4.640 4.120 0.000 0.000 0.306 5 V C -0.764 175.321 176.094 -0.014 0.000 1.052 5 V CA -1.173 61.132 62.300 0.009 0.000 0.885 5 V CB 2.044 33.866 31.823 -0.001 0.000 0.999 5 V HN 0.738 nan 8.190 nan 0.000 0.424 6 K N 2.219 122.581 120.400 -0.063 0.000 2.507 6 K HA 0.547 4.867 4.320 0.000 0.000 0.251 6 K C -0.326 176.239 176.600 -0.058 0.000 0.943 6 K CA -0.278 55.966 56.287 -0.071 0.000 0.794 6 K CB 2.238 34.675 32.500 -0.105 0.000 1.188 6 K HN 0.806 nan 8.250 nan 0.000 0.428 7 T N 2.194 116.732 114.554 -0.028 0.000 2.748 7 T HA 0.045 4.395 4.350 0.000 0.000 0.304 7 T C 1.363 176.062 174.700 -0.000 0.000 1.041 7 T CA -0.327 61.770 62.100 -0.004 0.000 1.033 7 T CB 0.488 69.355 68.868 -0.002 0.000 0.995 7 T HN 0.588 nan 8.240 nan 0.000 0.536 8 L N 2.022 123.259 121.223 0.023 0.000 2.127 8 L HA 0.107 4.447 4.340 0.000 0.000 0.211 8 L C 1.265 178.144 176.870 0.014 0.000 1.089 8 L CA 1.762 56.622 54.840 0.033 0.000 0.757 8 L CB -0.428 41.655 42.059 0.041 0.000 0.899 8 L HN 0.779 nan 8.230 nan 0.000 0.434 9 T N 0.650 115.206 114.554 0.004 0.000 2.947 9 T HA 0.614 4.964 4.350 0.000 0.000 0.337 9 T C 0.280 174.973 174.700 -0.012 0.000 1.139 9 T CA -0.164 61.934 62.100 -0.003 0.000 0.992 9 T CB 0.384 69.252 68.868 -0.001 0.000 1.043 9 T HN 0.590 nan 8.240 nan 0.000 0.498 10 G N 2.558 111.347 108.800 -0.019 0.000 2.791 10 G HA2 -0.211 3.749 3.960 0.000 0.000 0.256 10 G HA3 -0.211 3.749 3.960 0.000 0.000 0.256 10 G C -0.251 174.629 174.900 -0.034 0.000 1.380 10 G CA 0.062 45.145 45.100 -0.029 0.000 0.904 10 G HN 1.082 nan 8.290 nan 0.000 0.563 11 K N -1.257 119.118 120.400 -0.041 0.000 5.898 11 K HA -0.114 4.206 4.320 0.000 0.000 0.595 11 K C -0.252 176.318 176.600 -0.051 0.000 1.356 11 K CA 0.964 57.226 56.287 -0.042 0.000 1.535 11 K CB -1.605 30.878 32.500 -0.029 0.000 1.834 11 K HN 1.043 nan 8.250 nan 0.000 0.372 12 T N 5.861 120.372 114.554 -0.073 0.000 3.005 12 T HA 0.333 4.683 4.350 0.000 0.000 0.323 12 T C 0.488 175.145 174.700 -0.073 0.000 1.131 12 T CA -0.511 61.537 62.100 -0.088 0.000 0.977 12 T CB -0.322 68.451 68.868 -0.158 0.000 1.055 12 T HN 0.366 nan 8.240 nan 0.000 0.562 13 I N 2.794 123.345 120.570 -0.030 0.000 2.452 13 I HA 0.300 4.470 4.170 0.000 0.000 0.287 13 I C 1.002 177.142 176.117 0.039 0.000 1.079 13 I CA -0.634 60.662 61.300 -0.007 0.000 1.387 13 I CB 0.282 38.281 38.000 -0.003 0.000 1.404 13 I HN 0.399 nan 8.210 nan 0.000 0.522 14 T N 6.264 120.854 114.554 0.061 0.000 2.756 14 T HA 0.660 5.010 4.350 0.000 0.000 0.290 14 T C -0.315 174.451 174.700 0.110 0.000 0.985 14 T CA -0.786 61.423 62.100 0.181 0.000 0.955 14 T CB 0.573 69.598 68.868 0.262 0.000 0.930 14 T HN 0.479 nan 8.240 nan 0.000 0.451 15 L N 2.179 123.449 121.223 0.078 0.000 2.416 15 L HA 0.762 5.102 4.340 0.000 0.000 0.263 15 L C -0.137 176.740 176.870 0.011 0.000 1.065 15 L CA -1.304 53.552 54.840 0.027 0.000 0.798 15 L CB 0.648 42.709 42.059 0.003 0.000 1.267 15 L HN 0.529 nan 8.230 nan 0.000 0.467 16 E N 0.924 121.124 120.200 -0.001 0.000 2.267 16 E HA 0.451 4.801 4.350 0.000 0.000 0.248 16 E C -0.784 175.806 176.600 -0.017 0.000 0.899 16 E CA -0.338 56.056 56.400 -0.010 0.000 0.764 16 E CB 1.787 31.486 29.700 -0.000 0.000 1.227 16 E HN 0.456 nan 8.360 nan 0.000 0.421 17 V N -1.151 118.745 119.914 -0.030 0.000 3.145 17 V HA 0.693 4.814 4.120 0.000 0.000 0.311 17 V C -0.363 175.714 176.094 -0.027 0.000 1.238 17 V CA -0.935 61.349 62.300 -0.027 0.000 1.066 17 V CB 2.315 34.118 31.823 -0.032 0.000 1.144 17 V HN 0.289 nan 8.190 nan 0.000 0.465 18 E N 0.925 121.113 120.200 -0.020 0.000 2.299 18 E HA 0.498 4.848 4.350 0.000 0.000 0.265 18 E C -2.218 174.374 176.600 -0.014 0.000 0.911 18 E CA -2.128 54.261 56.400 -0.017 0.000 0.789 18 E CB 2.193 31.886 29.700 -0.011 0.000 1.246 18 E HN 0.561 nan 8.360 nan 0.000 0.427 19 P HA -0.128 nan 4.420 nan 0.000 0.220 19 P C 0.980 178.283 177.300 0.006 0.000 1.148 19 P CA 1.196 64.294 63.100 -0.002 0.000 0.803 19 P CB 0.318 32.017 31.700 -0.001 0.000 0.782 20 S N -1.980 113.721 115.700 0.002 0.000 2.522 20 S HA -0.017 4.453 4.470 0.000 0.000 0.227 20 S C 0.699 175.303 174.600 0.007 0.000 0.986 20 S CA -0.035 58.167 58.200 0.003 0.000 0.929 20 S CB -0.989 62.211 63.200 -0.001 0.000 0.769 20 S HN -0.000 nan 8.310 nan 0.000 0.529 21 D N 3.841 124.245 120.400 0.007 0.000 2.458 21 D HA 0.202 4.842 4.640 0.000 0.000 0.243 21 D C 0.651 176.964 176.300 0.022 0.000 1.146 21 D CA 0.534 54.540 54.000 0.009 0.000 0.877 21 D CB 1.125 41.925 40.800 0.002 0.000 1.176 21 D HN 0.497 nan 8.370 nan 0.000 0.461 22 T N -0.226 114.342 114.554 0.024 0.000 2.828 22 T HA 0.129 4.479 4.350 0.000 0.000 0.290 22 T C 1.878 176.605 174.700 0.045 0.000 1.019 22 T CA -0.926 61.199 62.100 0.040 0.000 1.031 22 T CB 0.838 69.726 68.868 0.032 0.000 1.001 22 T HN 0.098 nan 8.240 nan 0.000 0.531 23 I N 1.813 122.425 120.570 0.070 0.000 2.127 23 I HA -0.185 3.985 4.170 0.000 0.000 0.241 23 I C 2.692 178.825 176.117 0.027 0.000 1.075 23 I CA 1.925 63.256 61.300 0.052 0.000 1.334 23 I CB -1.652 36.392 38.000 0.074 0.000 1.040 23 I HN 0.940 nan 8.210 nan 0.000 0.405 24 E N 0.924 121.142 120.200 0.030 0.000 2.171 24 E HA -0.299 4.051 4.350 0.000 0.000 0.197 24 E C 1.833 178.439 176.600 0.011 0.000 0.997 24 E CA 1.980 58.391 56.400 0.018 0.000 0.810 24 E CB -0.681 29.030 29.700 0.019 0.000 0.738 24 E HN 0.559 nan 8.360 nan 0.000 0.467 25 N N 0.333 119.041 118.700 0.013 0.000 2.250 25 N HA -0.104 4.636 4.740 0.000 0.000 0.181 25 N C 1.650 177.161 175.510 0.002 0.000 1.017 25 N CA 1.123 54.177 53.050 0.007 0.000 0.866 25 N CB 0.200 38.692 38.487 0.008 0.000 0.985 25 N HN 0.057 nan 8.380 nan 0.000 0.429 26 V N 0.516 120.431 119.914 0.001 0.000 2.427 26 V HA -0.127 3.993 4.120 0.000 0.000 0.248 26 V C 2.067 178.156 176.094 -0.008 0.000 1.051 26 V CA 1.431 63.727 62.300 -0.008 0.000 1.048 26 V CB -0.413 31.401 31.823 -0.015 0.000 0.666 26 V HN 0.288 nan 8.190 nan 0.000 0.456 27 K N 0.201 120.599 120.400 -0.004 0.000 2.148 27 K HA -0.037 4.283 4.320 0.000 0.000 0.204 27 K C 2.311 178.909 176.600 -0.004 0.000 1.050 27 K CA 1.204 57.489 56.287 -0.004 0.000 0.942 27 K CB -0.424 32.075 32.500 -0.002 0.000 0.724 27 K HN 0.461 nan 8.250 nan 0.000 0.446 28 A N 2.106 124.925 122.820 -0.003 0.000 1.859 28 A HA -0.275 4.045 4.320 0.000 0.000 0.218 28 A C 1.791 179.372 177.584 -0.004 0.000 1.209 28 A CA 1.980 54.015 52.037 -0.003 0.000 0.639 28 A CB -0.481 18.517 19.000 -0.002 0.000 0.835 28 A HN 0.234 nan 8.150 nan 0.000 0.450 29 K N -0.570 119.827 120.400 -0.004 0.000 2.360 29 K HA 0.033 4.353 4.320 0.000 0.000 0.201 29 K C 1.658 178.255 176.600 -0.004 0.000 1.046 29 K CA 1.101 57.385 56.287 -0.004 0.000 0.945 29 K CB -0.292 32.205 32.500 -0.005 0.000 0.750 29 K HN 0.587 nan 8.250 nan 0.000 0.464 30 I N 0.874 121.441 120.570 -0.005 0.000 2.500 30 I HA -0.216 3.954 4.170 0.000 0.000 0.252 30 I C 2.712 178.826 176.117 -0.005 0.000 1.142 30 I CA 0.999 62.296 61.300 -0.005 0.000 1.451 30 I CB -0.126 37.870 38.000 -0.006 0.000 1.093 30 I HN 0.261 nan 8.210 nan 0.000 0.430 31 Q N 0.617 120.413 119.800 -0.006 0.000 2.096 31 Q HA -0.229 4.111 4.340 0.000 0.000 0.197 31 Q C 1.831 177.827 176.000 -0.006 0.000 0.964 31 Q CA 1.268 57.067 55.803 -0.007 0.000 0.838 31 Q CB 0.045 28.779 28.738 -0.007 0.000 0.906 31 Q HN 0.375 nan 8.270 nan 0.000 0.444 32 D N 0.289 120.686 120.400 -0.005 0.000 2.263 32 D HA -0.127 4.513 4.640 0.000 0.000 0.208 32 D C 0.762 177.060 176.300 -0.004 0.000 0.971 32 D CA 1.032 55.029 54.000 -0.005 0.000 0.867 32 D CB 0.305 41.102 40.800 -0.004 0.000 0.929 32 D HN 0.149 nan 8.370 nan 0.000 0.492 33 K N -0.658 119.740 120.400 -0.004 0.000 2.447 33 K HA 0.086 4.406 4.320 0.000 0.000 0.205 33 K C 0.523 177.120 176.600 -0.005 0.000 1.059 33 K CA -0.004 56.281 56.287 -0.004 0.000 1.065 33 K CB 1.204 33.703 32.500 -0.002 0.000 0.885 33 K HN -0.156 nan 8.250 nan 0.000 0.545 34 E N -0.916 119.281 120.200 -0.006 0.000 2.671 34 E HA 0.099 4.449 4.350 0.000 0.000 0.204 34 E C 0.410 177.006 176.600 -0.008 0.000 0.940 34 E CA 0.693 57.089 56.400 -0.007 0.000 1.328 34 E CB 1.033 30.729 29.700 -0.007 0.000 1.214 34 E HN 0.213 nan 8.360 nan 0.000 0.624 35 G N 1.580 110.376 108.800 -0.008 0.000 2.203 35 G HA2 -0.300 3.660 3.960 0.000 0.000 0.263 35 G HA3 -0.300 3.660 3.960 0.000 0.000 0.263 35 G C 0.156 175.050 174.900 -0.010 0.000 1.012 35 G CA 0.721 45.816 45.100 -0.009 0.000 0.749 35 G HN 0.300 nan 8.290 nan 0.000 0.512 36 I N 1.009 121.574 120.570 -0.009 0.000 2.312 36 I HA 0.276 4.446 4.170 0.000 0.000 0.291 36 I C -1.966 174.145 176.117 -0.010 0.000 1.031 36 I CA -2.385 58.909 61.300 -0.010 0.000 1.293 36 I CB 1.151 39.146 38.000 -0.008 0.000 1.403 36 I HN -0.158 nan 8.210 nan 0.000 0.484 37 P HA 0.088 nan 4.420 nan 0.000 0.268 37 P C -1.980 175.314 177.300 -0.011 0.000 1.204 37 P CA -1.019 62.072 63.100 -0.013 0.000 0.768 37 P CB 0.180 31.869 31.700 -0.018 0.000 0.842 38 P HA -0.252 nan 4.420 nan 0.000 0.218 38 P C 0.830 178.126 177.300 -0.006 0.000 1.152 38 P CA 1.733 64.829 63.100 -0.006 0.000 0.857 38 P CB -0.266 31.430 31.700 -0.005 0.000 0.787 39 D N -1.567 118.827 120.400 -0.009 0.000 2.363 39 D HA -0.118 4.522 4.640 0.000 0.000 0.226 39 D C 1.469 177.764 176.300 -0.009 0.000 1.020 39 D CA 0.752 54.747 54.000 -0.009 0.000 0.892 39 D CB -0.781 40.011 40.800 -0.012 0.000 0.900 39 D HN 0.279 nan 8.370 nan 0.000 0.531 40 Q N -0.542 119.252 119.800 -0.009 0.000 2.317 40 Q HA 0.088 4.429 4.340 0.000 0.000 0.220 40 Q C 0.165 176.162 176.000 -0.004 0.000 0.873 40 Q CA -0.125 55.673 55.803 -0.008 0.000 0.936 40 Q CB 0.645 29.377 28.738 -0.011 0.000 1.105 40 Q HN 0.483 nan 8.270 nan 0.000 0.520 41 Q N 0.454 120.252 119.800 -0.003 0.000 2.230 41 Q HA 0.589 4.929 4.340 0.000 0.000 0.253 41 Q C -0.741 175.259 176.000 0.000 0.000 0.919 41 Q CA -0.489 55.313 55.803 -0.001 0.000 0.908 41 Q CB 1.362 30.099 28.738 -0.002 0.000 1.245 41 Q HN -0.193 nan 8.270 nan 0.000 0.437 42 R N 1.844 122.346 120.500 0.003 0.000 2.468 42 R HA 0.414 4.754 4.340 0.000 0.000 0.302 42 R C -0.931 175.371 176.300 0.003 0.000 1.041 42 R CA -0.175 55.925 56.100 0.001 0.000 0.899 42 R CB 1.126 31.427 30.300 0.002 0.000 1.167 42 R HN 0.623 nan 8.270 nan 0.000 0.483 43 L N 3.954 125.172 121.223 -0.009 0.000 2.436 43 L HA 0.518 4.858 4.340 0.000 0.000 0.265 43 L C 0.014 176.871 176.870 -0.021 0.000 1.168 43 L CA -0.334 54.498 54.840 -0.012 0.000 0.815 43 L CB 0.715 42.752 42.059 -0.038 0.000 1.109 43 L HN 0.519 nan 8.230 nan 0.000 0.462 44 I N 2.053 122.636 120.570 0.021 0.000 2.586 44 I HA 0.303 4.474 4.170 0.000 0.000 0.288 44 I C -1.385 174.820 176.117 0.147 0.000 1.147 44 I CA -0.238 61.077 61.300 0.024 0.000 1.047 44 I CB 2.296 40.297 38.000 0.002 0.000 1.244 44 I HN 0.286 nan 8.210 nan 0.000 0.429 45 F N 5.627 125.491 119.950 -0.143 0.000 2.569 45 F HA 0.700 5.227 4.527 0.000 0.000 0.312 45 F C 0.583 176.329 175.800 -0.091 0.000 1.109 45 F CA -0.681 57.263 58.000 -0.094 0.000 0.919 45 F CB 2.058 40.997 39.000 -0.102 0.000 1.211 45 F HN 0.625 nan 8.300 nan 0.000 0.446 46 A N 3.334 125.889 122.820 -0.441 0.000 2.869 46 A HA 0.154 4.474 4.320 0.000 0.000 0.280 46 A C 1.311 178.780 177.584 -0.192 0.000 1.458 46 A CA 1.374 53.177 52.037 -0.389 0.000 0.776 46 A CB -2.240 16.513 19.000 -0.411 0.000 1.028 46 A HN 2.646 nan 8.150 nan 0.000 0.547 47 G N -1.668 107.032 108.800 -0.167 0.000 2.323 47 G HA2 -0.169 3.791 3.960 0.000 0.000 0.292 47 G HA3 -0.169 3.791 3.960 0.000 0.000 0.292 47 G C -0.140 174.704 174.900 -0.093 0.000 1.040 47 G CA 1.078 46.096 45.100 -0.137 0.000 0.942 47 G HN 1.157 nan 8.290 nan 0.000 0.506 48 K N -0.176 120.173 120.400 -0.084 0.000 2.513 48 K HA 0.277 4.597 4.320 0.000 0.000 0.251 48 K C 0.143 176.699 176.600 -0.073 0.000 0.939 48 K CA -0.664 55.587 56.287 -0.059 0.000 0.793 48 K CB 1.573 34.051 32.500 -0.037 0.000 1.241 48 K HN 0.406 nan 8.250 nan 0.000 0.431 49 Q N 3.474 123.245 119.800 -0.048 0.000 2.409 49 Q HA 0.148 4.488 4.340 0.000 0.000 0.240 49 Q C 0.315 176.272 176.000 -0.071 0.000 1.226 49 Q CA -0.044 55.730 55.803 -0.047 0.000 0.895 49 Q CB -0.114 28.613 28.738 -0.018 0.000 1.491 49 Q HN 0.343 nan 8.270 nan 0.000 0.509 50 L N 1.984 123.103 121.223 -0.174 0.000 2.473 50 L HA -0.053 4.287 4.340 0.000 0.000 0.280 50 L C 0.728 177.578 176.870 -0.033 0.000 1.266 50 L CA 0.545 55.214 54.840 -0.284 0.000 0.824 50 L CB -0.189 41.590 42.059 -0.468 0.000 1.091 50 L HN 0.594 nan 8.230 nan 0.000 0.534 51 E N -1.294 118.972 120.200 0.109 0.000 2.340 51 E HA 0.220 4.570 4.350 0.000 0.000 0.273 51 E C -0.670 176.010 176.600 0.133 0.000 0.891 51 E CA -0.797 55.675 56.400 0.121 0.000 0.757 51 E CB 1.655 31.434 29.700 0.131 0.000 1.231 51 E HN 0.471 nan 8.360 nan 0.000 0.439 52 D N 2.625 123.072 120.400 0.078 0.000 2.149 52 D HA -0.172 4.468 4.640 0.000 0.000 0.198 52 D C 1.688 178.026 176.300 0.064 0.000 0.990 52 D CA 1.910 55.945 54.000 0.060 0.000 0.839 52 D CB -0.205 40.616 40.800 0.036 0.000 0.948 52 D HN 0.725 nan 8.370 nan 0.000 0.460 53 G N 1.211 110.048 108.800 0.062 0.000 2.433 53 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 53 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 53 G C 0.973 175.901 174.900 0.047 0.000 1.186 53 G CA 0.150 45.276 45.100 0.044 0.000 0.779 53 G HN 0.203 nan 8.290 nan 0.000 0.543 54 R N 0.468 121.009 120.500 0.069 0.000 2.738 54 R HA 0.402 4.742 4.340 0.000 0.000 0.268 54 R C 0.717 177.071 176.300 0.089 0.000 1.062 54 R CA 0.458 56.575 56.100 0.028 0.000 1.158 54 R CB 0.377 30.628 30.300 -0.082 0.000 1.046 54 R HN 0.368 nan 8.270 nan 0.000 0.493 55 T N -1.600 112.973 114.554 0.030 0.000 2.912 55 T HA 0.258 4.608 4.350 0.000 0.000 0.280 55 T C 1.527 176.313 174.700 0.143 0.000 0.989 55 T CA -0.915 61.226 62.100 0.068 0.000 0.995 55 T CB 0.712 69.592 68.868 0.021 0.000 1.077 55 T HN 0.448 nan 8.240 nan 0.000 0.531 56 L N 1.119 122.414 121.223 0.120 0.000 2.012 56 L HA -0.109 4.231 4.340 0.000 0.000 0.210 56 L C 3.256 180.203 176.870 0.129 0.000 1.073 56 L CA 1.835 56.756 54.840 0.135 0.000 0.748 56 L CB -1.060 41.026 42.059 0.045 0.000 0.891 56 L HN 0.951 nan 8.230 nan 0.000 0.431 57 S N -0.513 115.224 115.700 0.062 0.000 2.370 57 S HA -0.239 4.231 4.470 0.000 0.000 0.226 57 S C 1.395 176.006 174.600 0.019 0.000 1.033 57 S CA 1.612 59.836 58.200 0.040 0.000 1.011 57 S CB -0.712 62.495 63.200 0.012 0.000 0.852 57 S HN 0.367 nan 8.310 nan 0.000 0.457 58 D N 0.015 120.390 120.400 -0.041 0.000 2.403 58 D HA 0.033 4.674 4.640 0.000 0.000 0.227 58 D C 0.318 176.419 176.300 -0.331 0.000 0.995 58 D CA 0.842 54.721 54.000 -0.201 0.000 0.928 58 D CB -0.218 40.397 40.800 -0.307 0.000 0.887 58 D HN 0.700 nan 8.370 nan 0.000 0.529 59 Y N -1.295 119.048 120.300 0.071 0.000 2.666 59 Y HA 0.153 4.703 4.550 0.000 0.000 0.260 59 Y C -0.025 175.979 175.900 0.174 0.000 1.089 59 Y CA -0.601 57.571 58.100 0.120 0.000 1.246 59 Y CB 0.113 38.672 38.460 0.165 0.000 1.353 59 Y HN -0.183 nan 8.280 nan 0.000 0.558 60 N N 1.131 119.978 118.700 0.244 0.000 2.756 60 N HA -0.202 4.538 4.740 0.000 0.000 0.248 60 N C -0.993 174.691 175.510 0.291 0.000 1.062 60 N CA 0.280 53.453 53.050 0.206 0.000 0.696 60 N CB -1.261 37.318 38.487 0.153 0.000 0.946 60 N HN 0.236 nan 8.380 nan 0.000 0.548 61 I N 1.279 121.976 120.570 0.212 0.000 2.325 61 I HA 0.141 4.311 4.170 0.000 0.000 0.291 61 I C 0.671 176.789 176.117 0.001 0.000 1.019 61 I CA 0.199 61.535 61.300 0.059 0.000 1.302 61 I CB 0.869 38.829 38.000 -0.067 0.000 1.401 61 I HN 0.187 nan 8.210 nan 0.000 0.485 62 Q N 5.065 124.850 119.800 -0.025 0.000 2.873 62 Q HA 0.490 4.831 4.340 0.000 0.000 0.297 62 Q C -0.688 175.251 176.000 -0.102 0.000 1.064 62 Q CA -1.231 54.550 55.803 -0.036 0.000 0.816 62 Q CB 1.841 30.584 28.738 0.008 0.000 1.481 62 Q HN 0.416 nan 8.270 nan 0.000 0.488 63 K N 0.998 121.341 120.400 -0.094 0.000 2.455 63 K HA -0.108 4.212 4.320 0.000 0.000 0.269 63 K C -0.093 176.386 176.600 -0.203 0.000 0.972 63 K CA 0.377 56.577 56.287 -0.144 0.000 0.938 63 K CB 0.119 32.563 32.500 -0.093 0.000 0.931 63 K HN 0.559 nan 8.250 nan 0.000 0.507 64 E N -0.481 119.510 120.200 -0.347 0.000 2.960 64 E HA -0.229 4.121 4.350 0.000 0.000 0.268 64 E C -0.514 175.853 176.600 -0.389 0.000 1.104 64 E CA 1.045 57.154 56.400 -0.484 0.000 0.773 64 E CB -0.886 28.719 29.700 -0.157 0.000 1.383 64 E HN 0.405 nan 8.360 nan 0.000 0.451 65 S N 0.616 116.123 115.700 -0.321 0.000 2.455 65 S HA 0.218 4.688 4.470 0.000 0.000 0.278 65 S C 0.401 174.823 174.600 -0.296 0.000 1.216 65 S CA 0.157 58.225 58.200 -0.219 0.000 1.055 65 S CB 0.245 63.320 63.200 -0.208 0.000 0.939 65 S HN 0.344 nan 8.310 nan 0.000 0.494 66 T N 2.801 117.285 114.554 -0.117 0.000 2.748 66 T HA 0.502 4.853 4.350 0.000 0.000 0.304 66 T C -0.342 174.255 174.700 -0.172 0.000 1.041 66 T CA -0.627 61.443 62.100 -0.051 0.000 1.033 66 T CB 0.646 69.551 68.868 0.061 0.000 0.995 66 T HN 0.455 nan 8.240 nan 0.000 0.536 67 L N 1.576 122.729 121.223 -0.117 0.000 2.752 67 L HA 0.288 4.628 4.340 0.000 0.000 0.257 67 L C -0.507 176.366 176.870 0.006 0.000 0.968 67 L CA -0.388 54.394 54.840 -0.097 0.000 0.953 67 L CB 0.948 42.874 42.059 -0.221 0.000 1.286 67 L HN 0.878 nan 8.230 nan 0.000 0.443 68 H N 3.645 122.725 119.070 0.017 0.000 2.871 68 H HA 0.327 4.883 4.556 0.000 0.000 0.355 68 H C -0.726 174.603 175.328 0.001 0.000 1.092 68 H CA 0.121 56.182 56.048 0.022 0.000 1.420 68 H CB 1.721 31.508 29.762 0.040 0.000 1.400 68 H HN 0.512 nan 8.280 nan 0.000 0.604 69 L N 2.870 124.154 121.223 0.102 0.000 2.386 69 L HA 0.399 4.739 4.340 0.000 0.000 0.271 69 L C -1.300 175.602 176.870 0.053 0.000 0.993 69 L CA -0.610 54.262 54.840 0.054 0.000 0.819 69 L CB 1.947 44.017 42.059 0.019 0.000 1.294 69 L HN 0.336 nan 8.230 nan 0.000 0.414 70 V N 5.587 125.524 119.914 0.038 0.000 2.577 70 V HA 0.480 4.601 4.120 0.000 0.000 0.303 70 V C -0.682 175.422 176.094 0.016 0.000 1.042 70 V CA -0.664 61.654 62.300 0.029 0.000 0.872 70 V CB 1.883 33.722 31.823 0.027 0.000 0.998 70 V HN 0.515 nan 8.190 nan 0.000 0.423 71 L N 4.541 125.771 121.223 0.011 0.000 2.334 71 L HA 0.569 4.909 4.340 0.000 0.000 0.277 71 L C 0.674 177.546 176.870 0.004 0.000 1.075 71 L CA -0.142 54.701 54.840 0.005 0.000 0.804 71 L CB 1.113 43.174 42.059 0.003 0.000 1.174 71 L HN 0.596 nan 8.230 nan 0.000 0.438 72 R N 1.828 122.329 120.500 0.001 0.000 2.637 72 R HA 0.274 4.614 4.340 0.000 0.000 0.269 72 R C 1.003 177.302 176.300 -0.002 0.000 1.089 72 R CA -0.561 55.538 56.100 -0.000 0.000 1.177 72 R CB 0.857 31.155 30.300 -0.003 0.000 1.091 72 R HN 0.543 nan 8.270 nan 0.000 0.540 73 L N 1.519 122.742 121.223 -0.001 0.000 2.599 73 L HA 0.049 4.389 4.340 0.000 0.000 0.230 73 L C 0.995 177.863 176.870 -0.004 0.000 1.141 73 L CA 0.590 55.429 54.840 -0.001 0.000 0.877 73 L CB -0.428 41.633 42.059 0.003 0.000 1.009 73 L HN 0.580 nan 8.230 nan 0.000 0.447 74 R N -1.732 118.764 120.500 -0.008 0.000 2.752 74 R HA 0.528 4.868 4.340 0.000 0.000 0.277 74 R C -0.855 175.435 176.300 -0.018 0.000 1.024 74 R CA -0.359 55.732 56.100 -0.015 0.000 0.866 74 R CB 0.730 31.023 30.300 -0.012 0.000 1.278 74 R HN -0.160 nan 8.270 nan 0.000 0.473 75 G N -0.903 107.881 108.800 -0.027 0.000 3.119 75 G HA2 0.473 4.433 3.960 0.000 0.000 0.206 75 G HA3 0.473 4.433 3.960 0.000 0.000 0.206 75 G C 0.223 175.106 174.900 -0.029 0.000 1.313 75 G CA -0.402 44.682 45.100 -0.027 0.000 1.010 75 G HN 0.622 nan 8.290 nan 0.000 0.578 76 G N -1.233 107.549 108.800 -0.030 0.000 2.719 76 G HA2 0.289 4.250 3.960 0.000 0.000 0.211 76 G HA3 0.289 4.250 3.960 0.000 0.000 0.211 76 G C 0.532 175.408 174.900 -0.040 0.000 1.140 76 G CA 0.137 45.220 45.100 -0.027 0.000 0.790 76 G HN 0.434 nan 8.290 nan 0.000 0.529 77 M N 1.762 121.329 119.600 -0.056 0.000 2.321 77 M HA 0.444 4.924 4.480 0.000 0.000 0.315 77 M C -1.551 174.678 176.300 -0.119 0.000 1.052 77 M CA -0.770 54.483 55.300 -0.079 0.000 0.936 77 M CB 2.010 34.566 32.600 -0.074 0.000 1.639 77 M HN 0.111 nan 8.290 nan 0.000 0.433 78 Q N 6.713 126.409 119.800 -0.173 0.000 2.331 78 Q HA 0.614 4.954 4.340 0.000 0.000 0.272 78 Q C -1.508 174.218 176.000 -0.457 0.000 1.062 78 Q CA -0.807 54.822 55.803 -0.290 0.000 0.806 78 Q CB 2.436 30.989 28.738 -0.309 0.000 1.312 78 Q HN 0.964 nan 8.270 nan 0.000 0.431 79 I N -1.846 118.428 120.570 -0.494 0.000 3.023 79 I HA 0.750 4.920 4.170 0.000 0.000 0.312 79 I C -1.256 174.435 176.117 -0.711 0.000 1.056 79 I CA -1.368 59.619 61.300 -0.521 0.000 1.033 79 I CB 1.696 39.550 38.000 -0.243 0.000 1.233 79 I HN 0.429 nan 8.210 nan 0.000 0.462 80 F N 1.593 121.520 119.950 -0.038 0.000 2.538 80 F HA 0.713 5.240 4.527 0.000 0.000 0.325 80 F C -0.284 175.483 175.800 -0.055 0.000 1.066 80 F CA -1.001 56.975 58.000 -0.040 0.000 0.946 80 F CB 2.063 41.041 39.000 -0.036 0.000 1.199 80 F HN 0.091 nan 8.300 nan 0.000 0.473 81 V N 2.054 122.051 119.914 0.140 0.000 2.483 81 V HA 0.365 4.485 4.120 0.000 0.000 0.297 81 V C -0.538 175.582 176.094 0.044 0.000 1.027 81 V CA -1.143 61.188 62.300 0.052 0.000 0.855 81 V CB 1.610 33.450 31.823 0.027 0.000 0.995 81 V HN 0.690 nan 8.190 nan 0.000 0.424 82 K N 3.398 123.798 120.400 0.000 0.000 2.240 82 K HA 0.527 4.847 4.320 0.000 0.000 0.271 82 K C 0.615 177.248 176.600 0.054 0.000 1.018 82 K CA -0.285 56.012 56.287 0.017 0.000 0.874 82 K CB 1.598 34.093 32.500 -0.007 0.000 1.098 82 K HN 0.920 nan 8.250 nan 0.000 0.458 83 T N 0.866 115.449 114.554 0.049 0.000 3.092 83 T HA 0.099 4.449 4.350 0.000 0.000 0.374 83 T C 1.530 176.267 174.700 0.061 0.000 1.190 83 T CA -0.302 61.828 62.100 0.050 0.000 1.021 83 T CB 0.154 69.042 68.868 0.034 0.000 1.556 83 T HN 0.575 nan 8.240 nan 0.000 0.540 84 L N -0.182 121.067 121.223 0.044 0.000 2.253 84 L HA 0.056 4.396 4.340 0.000 0.000 0.205 84 L C 3.195 180.082 176.870 0.029 0.000 1.078 84 L CA 0.759 55.622 54.840 0.038 0.000 0.805 84 L CB -0.984 41.091 42.059 0.026 0.000 0.963 84 L HN 0.758 nan 8.230 nan 0.000 0.459 85 T N -0.390 114.179 114.554 0.024 0.000 2.622 85 T HA -0.089 4.261 4.350 0.000 0.000 0.266 85 T C 1.510 176.222 174.700 0.019 0.000 1.047 85 T CA 1.802 63.913 62.100 0.018 0.000 1.159 85 T CB -0.276 68.601 68.868 0.015 0.000 0.863 85 T HN 0.599 nan 8.240 nan 0.000 0.422 86 G N 0.247 109.061 108.800 0.023 0.000 3.110 86 G HA2 -0.110 3.850 3.960 0.000 0.000 0.205 86 G HA3 -0.110 3.850 3.960 0.000 0.000 0.205 86 G C 0.161 175.070 174.900 0.015 0.000 1.019 86 G CA -0.113 44.999 45.100 0.020 0.000 0.826 86 G HN 0.498 nan 8.290 nan 0.000 0.481 87 K N 2.479 122.888 120.400 0.015 0.000 2.365 87 K HA 0.217 4.537 4.320 0.000 0.000 0.268 87 K C -0.439 176.173 176.600 0.019 0.000 1.173 87 K CA 0.798 57.093 56.287 0.014 0.000 1.204 87 K CB -0.219 32.291 32.500 0.016 0.000 0.832 87 K HN 0.176 nan 8.250 nan 0.000 0.481 88 T N 6.278 120.839 114.554 0.013 0.000 2.771 88 T HA 0.352 4.702 4.350 0.000 0.000 0.291 88 T C 0.254 174.990 174.700 0.060 0.000 0.954 88 T CA -0.613 61.501 62.100 0.023 0.000 1.045 88 T CB 0.225 69.077 68.868 -0.027 0.000 0.917 88 T HN 0.597 nan 8.240 nan 0.000 0.484 89 I N 0.304 120.930 120.570 0.094 0.000 2.910 89 I HA 0.870 5.040 4.170 0.000 0.000 0.310 89 I C -0.004 176.221 176.117 0.179 0.000 1.043 89 I CA -0.985 60.381 61.300 0.111 0.000 1.053 89 I CB 2.460 40.497 38.000 0.060 0.000 1.242 89 I HN 0.547 nan 8.210 nan 0.000 0.452 90 T N 2.601 117.237 114.554 0.136 0.000 2.841 90 T HA 0.731 5.082 4.350 0.000 0.000 0.283 90 T C -0.881 173.780 174.700 -0.065 0.000 1.000 90 T CA -0.546 61.578 62.100 0.039 0.000 0.977 90 T CB 1.398 70.314 68.868 0.080 0.000 0.979 90 T HN 0.486 nan 8.240 nan 0.000 0.446 91 L N 2.622 123.754 121.223 -0.151 0.000 2.330 91 L HA 0.572 4.912 4.340 0.000 0.000 0.271 91 L C 0.165 176.953 176.870 -0.137 0.000 1.013 91 L CA -0.576 54.197 54.840 -0.112 0.000 0.816 91 L CB 1.860 43.861 42.059 -0.096 0.000 1.287 91 L HN 0.683 nan 8.230 nan 0.000 0.435 92 E N 2.497 122.642 120.200 -0.092 0.000 2.014 92 E HA 0.409 4.759 4.350 0.000 0.000 0.275 92 E C -0.657 175.897 176.600 -0.077 0.000 0.997 92 E CA -0.151 56.197 56.400 -0.086 0.000 0.804 92 E CB 1.310 30.975 29.700 -0.058 0.000 1.090 92 E HN 0.393 nan 8.360 nan 0.000 0.401 93 V N 0.058 119.918 119.914 -0.091 0.000 3.166 93 V HA 0.618 4.738 4.120 0.000 0.000 0.317 93 V C 0.015 176.070 176.094 -0.065 0.000 1.136 93 V CA -0.979 61.275 62.300 -0.078 0.000 1.035 93 V CB 2.179 33.946 31.823 -0.093 0.000 1.110 93 V HN 0.377 nan 8.190 nan 0.000 0.450 94 E N 1.365 121.532 120.200 -0.054 0.000 2.248 94 E HA 0.452 4.802 4.350 0.000 0.000 0.267 94 E C -2.148 174.424 176.600 -0.047 0.000 0.877 94 E CA -2.091 54.281 56.400 -0.045 0.000 0.759 94 E CB 2.814 32.494 29.700 -0.034 0.000 1.182 94 E HN 0.590 nan 8.360 nan 0.000 0.418 95 P HA -0.193 nan 4.420 nan 0.000 0.222 95 P C 0.817 178.096 177.300 -0.036 0.000 1.142 95 P CA 1.199 64.272 63.100 -0.046 0.000 0.788 95 P CB 0.233 31.910 31.700 -0.039 0.000 0.767 96 S N -2.665 113.017 115.700 -0.030 0.000 2.556 96 S HA 0.077 4.547 4.470 0.000 0.000 0.216 96 S C 0.442 175.030 174.600 -0.020 0.000 0.970 96 S CA -0.520 57.665 58.200 -0.024 0.000 0.912 96 S CB -0.777 62.410 63.200 -0.021 0.000 0.790 96 S HN -0.089 nan 8.310 nan 0.000 0.504 97 D N 4.208 124.594 120.400 -0.023 0.000 2.531 97 D HA 0.152 4.792 4.640 0.000 0.000 0.239 97 D C 0.797 177.094 176.300 -0.005 0.000 1.144 97 D CA 0.732 54.721 54.000 -0.018 0.000 0.869 97 D CB 1.025 41.809 40.800 -0.027 0.000 1.160 97 D HN 0.531 nan 8.370 nan 0.000 0.484 98 T N -0.231 114.324 114.554 0.003 0.000 2.828 98 T HA 0.158 4.508 4.350 0.000 0.000 0.290 98 T C 1.636 176.352 174.700 0.026 0.000 1.019 98 T CA -0.747 61.365 62.100 0.020 0.000 1.031 98 T CB 0.702 69.580 68.868 0.017 0.000 1.001 98 T HN 0.100 nan 8.240 nan 0.000 0.531 99 I N 1.062 121.662 120.570 0.051 0.000 2.315 99 I HA -0.031 4.140 4.170 0.000 0.000 0.248 99 I C 2.618 178.747 176.117 0.021 0.000 1.117 99 I CA 1.388 62.713 61.300 0.041 0.000 1.404 99 I CB -1.042 36.995 38.000 0.063 0.000 1.071 99 I HN 0.932 nan 8.210 nan 0.000 0.419 100 E N 1.242 121.455 120.200 0.022 0.000 2.085 100 E HA -0.259 4.091 4.350 0.000 0.000 0.194 100 E C 1.765 178.369 176.600 0.006 0.000 0.994 100 E CA 2.059 58.467 56.400 0.014 0.000 0.801 100 E CB -0.664 29.044 29.700 0.014 0.000 0.743 100 E HN 0.599 nan 8.360 nan 0.000 0.453 101 N N -0.703 118.000 118.700 0.004 0.000 2.309 101 N HA -0.097 4.644 4.740 0.000 0.000 0.182 101 N C 1.405 176.910 175.510 -0.009 0.000 1.018 101 N CA 0.997 54.045 53.050 -0.003 0.000 0.876 101 N CB 0.191 38.675 38.487 -0.005 0.000 0.972 101 N HN 0.073 nan 8.380 nan 0.000 0.434 102 V N 1.039 120.947 119.914 -0.009 0.000 2.951 102 V HA -0.073 4.047 4.120 0.000 0.000 0.255 102 V C 1.799 177.886 176.094 -0.011 0.000 1.088 102 V CA 1.231 63.520 62.300 -0.017 0.000 1.109 102 V CB -0.146 31.665 31.823 -0.022 0.000 0.724 102 V HN 0.205 nan 8.190 nan 0.000 0.471 103 K N 0.945 121.342 120.400 -0.004 0.000 2.076 103 K HA 0.079 4.399 4.320 0.000 0.000 0.204 103 K C 2.322 178.921 176.600 -0.002 0.000 1.051 103 K CA 1.213 57.500 56.287 -0.001 0.000 0.949 103 K CB -0.364 32.138 32.500 0.003 0.000 0.726 103 K HN 0.399 nan 8.250 nan 0.000 0.443 104 A N 1.858 124.677 122.820 -0.003 0.000 1.978 104 A HA -0.194 4.126 4.320 0.000 0.000 0.220 104 A C 1.859 179.439 177.584 -0.006 0.000 1.170 104 A CA 1.518 53.553 52.037 -0.003 0.000 0.636 104 A CB -0.253 18.744 19.000 -0.004 0.000 0.810 104 A HN 0.169 nan 8.150 nan 0.000 0.448 105 K N -0.730 119.664 120.400 -0.010 0.000 2.167 105 K HA 0.122 4.442 4.320 0.000 0.000 0.203 105 K C 1.625 178.218 176.600 -0.010 0.000 1.052 105 K CA 0.998 57.276 56.287 -0.014 0.000 0.956 105 K CB -0.172 32.314 32.500 -0.022 0.000 0.735 105 K HN 0.544 nan 8.250 nan 0.000 0.451 106 I N 0.748 121.314 120.570 -0.007 0.000 2.500 106 I HA -0.226 3.944 4.170 0.000 0.000 0.252 106 I C 2.590 178.708 176.117 0.001 0.000 1.142 106 I CA 0.904 62.203 61.300 -0.002 0.000 1.451 106 I CB -0.142 37.859 38.000 0.001 0.000 1.093 106 I HN 0.243 nan 8.210 nan 0.000 0.430 107 Q N 0.948 120.749 119.800 0.000 0.000 2.096 107 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 107 Q C 1.655 177.656 176.000 0.001 0.000 0.982 107 Q CA 1.878 57.682 55.803 0.001 0.000 0.850 107 Q CB 0.069 28.807 28.738 0.001 0.000 0.901 107 Q HN 0.476 nan 8.270 nan 0.000 0.422 108 D N -0.000 120.399 120.400 -0.001 0.000 2.117 108 D HA -0.140 4.500 4.640 0.000 0.000 0.197 108 D C 1.792 178.092 176.300 0.000 0.000 0.987 108 D CA 0.941 54.940 54.000 -0.002 0.000 0.829 108 D CB -0.013 40.785 40.800 -0.004 0.000 0.961 108 D HN 0.120 nan 8.370 nan 0.000 0.460 109 K N 0.639 121.040 120.400 0.001 0.000 1.967 109 K HA -0.024 4.296 4.320 0.000 0.000 0.212 109 K C 1.632 178.236 176.600 0.007 0.000 1.044 109 K CA 0.838 57.127 56.287 0.004 0.000 0.942 109 K CB -0.099 32.404 32.500 0.005 0.000 0.726 109 K HN 0.161 nan 8.250 nan 0.000 0.440 110 E N -0.890 119.315 120.200 0.008 0.000 2.465 110 E HA 0.083 4.433 4.350 0.000 0.000 0.195 110 E C 0.431 177.036 176.600 0.008 0.000 1.028 110 E CA 0.191 56.597 56.400 0.010 0.000 0.899 110 E CB 0.606 30.314 29.700 0.013 0.000 1.032 110 E HN 0.572 nan 8.360 nan 0.000 0.468 111 G N 1.761 110.564 108.800 0.006 0.000 2.245 111 G HA2 -0.312 3.648 3.960 0.000 0.000 0.264 111 G HA3 -0.312 3.648 3.960 0.000 0.000 0.264 111 G C 0.469 175.372 174.900 0.005 0.000 0.985 111 G CA 0.139 45.242 45.100 0.005 0.000 0.625 111 G HN 0.315 nan 8.290 nan 0.000 0.536 112 I N 2.755 123.329 120.570 0.007 0.000 2.578 112 I HA 0.153 4.323 4.170 0.000 0.000 0.286 112 I C -1.885 174.235 176.117 0.006 0.000 1.126 112 I CA -1.506 59.799 61.300 0.007 0.000 1.380 112 I CB 0.574 38.579 38.000 0.009 0.000 1.408 112 I HN -0.068 nan 8.210 nan 0.000 0.532 113 P HA 0.090 nan 4.420 nan 0.000 0.267 113 P C -1.944 175.359 177.300 0.005 0.000 1.205 113 P CA -1.046 62.057 63.100 0.005 0.000 0.765 113 P CB 0.274 31.977 31.700 0.004 0.000 0.828 114 P HA -0.277 nan 4.420 nan 0.000 0.217 114 P C 1.080 178.384 177.300 0.007 0.000 1.158 114 P CA 1.747 64.850 63.100 0.006 0.000 0.887 114 P CB -0.281 31.422 31.700 0.005 0.000 0.792 115 D N -0.469 119.935 120.400 0.006 0.000 2.265 115 D HA -0.208 4.432 4.640 0.000 0.000 0.208 115 D C 1.091 177.395 176.300 0.007 0.000 0.977 115 D CA 1.281 55.285 54.000 0.007 0.000 0.871 115 D CB -1.202 39.602 40.800 0.006 0.000 0.925 115 D HN 0.318 nan 8.370 nan 0.000 0.485 116 Q N -0.422 119.383 119.800 0.007 0.000 2.201 116 Q HA 0.236 4.576 4.340 0.000 0.000 0.236 116 Q C -0.247 175.758 176.000 0.009 0.000 0.857 116 Q CA -0.147 55.660 55.803 0.007 0.000 1.025 116 Q CB 0.646 29.388 28.738 0.007 0.000 1.124 116 Q HN 0.327 nan 8.270 nan 0.000 0.473 117 Q N 0.580 120.385 119.800 0.009 0.000 2.333 117 Q HA 0.489 4.829 4.340 0.000 0.000 0.267 117 Q C -0.712 175.294 176.000 0.010 0.000 1.012 117 Q CA -0.505 55.304 55.803 0.010 0.000 0.824 117 Q CB 2.107 30.851 28.738 0.009 0.000 1.290 117 Q HN 0.052 nan 8.270 nan 0.000 0.449 118 R N 2.614 123.121 120.500 0.012 0.000 2.476 118 R HA 0.514 4.854 4.340 0.000 0.000 0.305 118 R C -1.269 175.040 176.300 0.015 0.000 0.965 118 R CA -0.512 55.593 56.100 0.009 0.000 0.867 118 R CB 1.170 31.475 30.300 0.008 0.000 1.176 118 R HN 0.509 nan 8.270 nan 0.000 0.447 119 L N 5.453 126.679 121.223 0.004 0.000 2.322 119 L HA 0.591 4.931 4.340 0.000 0.000 0.281 119 L C -0.451 176.421 176.870 0.003 0.000 1.014 119 L CA -0.689 54.159 54.840 0.013 0.000 0.815 119 L CB 1.854 43.911 42.059 -0.003 0.000 1.247 119 L HN 0.465 nan 8.230 nan 0.000 0.421 120 I N 2.833 123.439 120.570 0.060 0.000 2.474 120 I HA 0.349 4.520 4.170 0.000 0.000 0.294 120 I C -1.054 175.167 176.117 0.173 0.000 1.005 120 I CA -0.474 60.865 61.300 0.064 0.000 1.113 120 I CB 2.217 40.248 38.000 0.053 0.000 1.289 120 I HN 0.367 nan 8.210 nan 0.000 0.436 121 F N 6.654 126.580 119.950 -0.039 0.000 2.430 121 F HA 0.677 5.204 4.527 0.000 0.000 0.362 121 F C 0.574 176.398 175.800 0.041 0.000 1.103 121 F CA -1.158 56.846 58.000 0.007 0.000 1.045 121 F CB 0.882 39.858 39.000 -0.040 0.000 1.276 121 F HN 0.678 nan 8.300 nan 0.000 0.444 122 A N 4.560 127.149 122.820 -0.385 0.000 1.978 122 A HA 0.251 4.571 4.320 0.000 0.000 0.260 122 A C 1.140 178.580 177.584 -0.240 0.000 1.340 122 A CA 1.238 53.046 52.037 -0.383 0.000 0.740 122 A CB -2.040 16.552 19.000 -0.680 0.000 1.189 122 A HN 2.721 nan 8.150 nan 0.000 0.299 123 G N 0.340 109.064 108.800 -0.127 0.000 2.939 123 G HA2 0.178 4.138 3.960 0.000 0.000 0.278 123 G HA3 0.178 4.138 3.960 0.000 0.000 0.278 123 G C 0.051 174.914 174.900 -0.062 0.000 1.487 123 G CA 0.458 45.508 45.100 -0.084 0.000 0.935 123 G HN 2.342 nan 8.290 nan 0.000 0.553 124 K N -0.670 119.709 120.400 -0.034 0.000 6.165 124 K HA -0.124 4.197 4.320 0.000 0.000 0.850 124 K C 0.166 176.726 176.600 -0.066 0.000 2.178 124 K CA 0.828 57.102 56.287 -0.021 0.000 1.624 124 K CB -0.275 32.234 32.500 0.016 0.000 2.431 124 K HN 0.943 nan 8.250 nan 0.000 0.245 125 Q N 3.464 123.230 119.800 -0.057 0.000 2.267 125 Q HA 0.317 4.658 4.340 0.000 0.000 0.255 125 Q C -0.330 175.571 176.000 -0.166 0.000 0.923 125 Q CA -0.499 55.258 55.803 -0.078 0.000 0.925 125 Q CB 0.677 29.398 28.738 -0.029 0.000 1.195 125 Q HN 0.375 nan 8.270 nan 0.000 0.417 126 L N 3.787 124.865 121.223 -0.242 0.000 2.290 126 L HA 0.280 4.620 4.340 0.000 0.000 0.284 126 L C 0.294 177.128 176.870 -0.060 0.000 1.078 126 L CA -0.590 54.012 54.840 -0.396 0.000 0.815 126 L CB 0.574 42.389 42.059 -0.408 0.000 1.162 126 L HN 0.485 nan 8.230 nan 0.000 0.435 127 E N 1.496 121.773 120.200 0.129 0.000 2.314 127 E HA 0.109 4.459 4.350 0.000 0.000 0.262 127 E C -0.046 176.640 176.600 0.144 0.000 1.093 127 E CA -0.443 56.045 56.400 0.147 0.000 0.908 127 E CB 1.129 30.936 29.700 0.178 0.000 1.091 127 E HN 0.427 nan 8.360 nan 0.000 0.425 128 D N 0.182 120.634 120.400 0.088 0.000 2.348 128 D HA 0.048 4.688 4.640 0.000 0.000 0.211 128 D C 1.404 177.740 176.300 0.059 0.000 0.998 128 D CA 0.553 54.592 54.000 0.064 0.000 0.873 128 D CB 0.143 40.967 40.800 0.040 0.000 0.925 128 D HN 0.581 nan 8.370 nan 0.000 0.524 129 G N -0.365 108.472 108.800 0.061 0.000 2.939 129 G HA2 -0.035 3.926 3.960 0.000 0.000 0.210 129 G HA3 -0.035 3.926 3.960 0.000 0.000 0.210 129 G C 0.991 175.907 174.900 0.027 0.000 1.160 129 G CA -0.115 45.006 45.100 0.036 0.000 0.770 129 G HN -0.025 nan 8.290 nan 0.000 0.543 130 R N 0.140 120.673 120.500 0.055 0.000 2.700 130 R HA 0.585 4.926 4.340 0.000 0.000 0.253 130 R C 0.318 176.643 176.300 0.041 0.000 1.091 130 R CA -0.209 55.898 56.100 0.012 0.000 1.104 130 R CB 0.554 30.842 30.300 -0.020 0.000 1.202 130 R HN 0.210 nan 8.270 nan 0.000 0.532 131 T N -2.813 111.734 114.554 -0.012 0.000 2.927 131 T HA 0.284 4.635 4.350 0.000 0.000 0.286 131 T C 1.074 175.810 174.700 0.060 0.000 1.040 131 T CA -0.805 61.306 62.100 0.019 0.000 1.010 131 T CB 0.944 69.802 68.868 -0.018 0.000 1.177 131 T HN 0.200 nan 8.240 nan 0.000 0.546 132 L N 1.194 122.439 121.223 0.038 0.000 2.265 132 L HA 0.048 4.388 4.340 0.000 0.000 0.215 132 L C 2.801 179.663 176.870 -0.014 0.000 1.117 132 L CA 1.634 56.483 54.840 0.015 0.000 0.782 132 L CB -0.800 41.228 42.059 -0.052 0.000 0.914 132 L HN 0.916 nan 8.230 nan 0.000 0.441 133 S N -1.166 114.518 115.700 -0.027 0.000 2.377 133 S HA -0.146 4.324 4.470 0.000 0.000 0.223 133 S C 1.673 176.239 174.600 -0.056 0.000 1.030 133 S CA 1.001 59.178 58.200 -0.038 0.000 0.970 133 S CB -0.211 62.966 63.200 -0.039 0.000 0.830 133 S HN 0.486 nan 8.310 nan 0.000 0.473 134 D N -0.053 120.275 120.400 -0.120 0.000 2.221 134 D HA -0.120 4.520 4.640 0.000 0.000 0.204 134 D C 0.683 176.795 176.300 -0.315 0.000 0.982 134 D CA 1.174 55.028 54.000 -0.243 0.000 0.857 134 D CB -0.157 40.421 40.800 -0.370 0.000 0.934 134 D HN 0.599 nan 8.370 nan 0.000 0.475 135 Y N 0.036 120.350 120.300 0.023 0.000 2.468 135 Y HA 0.108 4.658 4.550 0.001 0.000 0.268 135 Y C 0.745 176.713 175.900 0.114 0.000 1.177 135 Y CA -0.448 57.705 58.100 0.087 0.000 1.265 135 Y CB 0.079 38.606 38.460 0.111 0.000 1.103 135 Y HN -0.149 nan 8.280 nan 0.000 0.522 136 N N 1.490 120.264 118.700 0.123 0.000 2.738 136 N HA -0.226 4.514 4.740 0.000 0.000 0.249 136 N C -0.808 174.721 175.510 0.032 0.000 1.047 136 N CA 0.393 53.502 53.050 0.097 0.000 0.707 136 N CB -1.116 37.461 38.487 0.150 0.000 0.937 136 N HN 0.376 nan 8.380 nan 0.000 0.545 137 I N 1.453 121.918 120.570 -0.176 0.000 2.396 137 I HA 0.179 4.350 4.170 0.000 0.000 0.292 137 I C 0.901 176.884 176.117 -0.222 0.000 0.999 137 I CA -0.256 60.751 61.300 -0.489 0.000 1.310 137 I CB 1.468 39.077 38.000 -0.651 0.000 1.404 137 I HN 0.181 nan 8.210 nan 0.000 0.496 138 Q N 5.286 124.988 119.800 -0.162 0.000 2.882 138 Q HA 0.488 4.828 4.340 0.000 0.000 0.315 138 Q C -1.284 174.674 176.000 -0.069 0.000 1.004 138 Q CA -1.319 54.435 55.803 -0.080 0.000 0.777 138 Q CB 1.206 29.933 28.738 -0.019 0.000 1.506 138 Q HN 0.373 nan 8.270 nan 0.000 0.489 139 K N 1.045 121.416 120.400 -0.048 0.000 2.550 139 K HA -0.087 4.233 4.320 0.000 0.000 0.280 139 K C -0.412 176.190 176.600 0.003 0.000 0.987 139 K CA 0.530 56.789 56.287 -0.046 0.000 1.048 139 K CB 0.106 32.591 32.500 -0.024 0.000 0.879 139 K HN 0.699 nan 8.250 nan 0.000 0.491 140 E N -1.260 118.941 120.200 0.003 0.000 4.153 140 E HA -0.166 4.184 4.350 0.000 0.000 0.376 140 E C -0.490 176.258 176.600 0.245 0.000 0.598 140 E CA 1.119 57.630 56.400 0.186 0.000 1.343 140 E CB -1.602 28.204 29.700 0.178 0.000 1.793 140 E HN 0.622 nan 8.360 nan 0.000 0.392 141 S N 0.694 116.466 115.700 0.120 0.000 2.558 141 S HA 0.252 4.723 4.470 0.000 0.000 0.288 141 S C 0.412 175.132 174.600 0.199 0.000 1.318 141 S CA 0.916 59.217 58.200 0.168 0.000 1.056 141 S CB 1.019 64.217 63.200 -0.003 0.000 0.853 141 S HN 0.332 nan 8.310 nan 0.000 0.505 142 T N 4.503 119.208 114.554 0.251 0.000 2.792 142 T HA 0.546 4.897 4.350 0.000 0.000 0.280 142 T C -0.539 174.205 174.700 0.072 0.000 0.990 142 T CA -0.924 61.270 62.100 0.157 0.000 0.960 142 T CB -0.022 68.903 68.868 0.097 0.000 0.939 142 T HN 0.426 nan 8.240 nan 0.000 0.439 143 L N 5.228 126.468 121.223 0.029 0.000 2.334 143 L HA 0.536 4.876 4.340 0.000 0.000 0.277 143 L C 0.577 177.389 176.870 -0.096 0.000 1.075 143 L CA -1.207 53.656 54.840 0.038 0.000 0.804 143 L CB 0.825 42.910 42.059 0.044 0.000 1.174 143 L HN 0.584 nan 8.230 nan 0.000 0.438 144 H N 2.963 122.083 119.070 0.084 0.000 2.489 144 H HA 0.361 4.917 4.556 0.000 0.000 0.322 144 H C -0.711 174.636 175.328 0.031 0.000 1.091 144 H CA -0.673 55.404 56.048 0.048 0.000 1.291 144 H CB 2.636 32.415 29.762 0.029 0.000 1.436 144 H HN 0.272 nan 8.280 nan 0.000 0.480 145 L N 3.922 125.226 121.223 0.136 0.000 2.309 145 L HA 0.363 4.703 4.340 0.000 0.000 0.282 145 L C -0.614 176.296 176.870 0.066 0.000 1.036 145 L CA -0.345 54.542 54.840 0.079 0.000 0.806 145 L CB 1.300 43.390 42.059 0.051 0.000 1.220 145 L HN 0.326 nan 8.230 nan 0.000 0.429 146 V N 0.000 119.940 119.914 0.044 0.000 2.409 146 V HA 0.000 4.120 4.120 0.000 0.000 0.244 146 V CA 0.000 62.317 62.300 0.028 0.000 1.235 146 V CB 0.000 31.834 31.823 0.019 0.000 1.184 146 V HN 0.000 nan 8.190 nan 0.000 0.556