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 1joe_1_B DATA FIRST_RESID 9 DATA SEQUENCE VDHTKMNAPA VRIAKTMLTP KGDNITVFDL RFCIPNKEIL SPKGIHTLEH DATA SEQUENCE LFAGFMRDHL NGDSIEIIDI SPMGCRTGFY MSLIGTPNEQ KVSEAWLASM DATA SEQUENCE QDVLGVQDQA SIPELNIYQC GSYTEHSLED AHEIAKNVIA RGIGVNKN 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.227 176.094 0.222 0.000 1.182 9 V CA 0.000 62.384 62.300 0.140 0.000 1.235 9 V CB 0.000 31.861 31.823 0.063 0.000 1.184 10 D N 3.020 123.502 120.400 0.136 0.000 2.348 10 D HA 0.232 4.868 4.640 -0.006 0.000 0.259 10 D C 0.952 177.348 176.300 0.160 0.000 1.296 10 D CA 0.423 54.517 54.000 0.157 0.000 0.931 10 D CB 0.675 41.526 40.800 0.086 0.000 1.067 10 D HN 0.673 nan 8.370 nan 0.000 0.503 11 H N 0.958 120.051 119.070 0.037 0.000 2.489 11 H HA -0.099 4.452 4.556 -0.007 0.000 0.293 11 H C 2.099 177.447 175.328 0.035 0.000 1.066 11 H CA 1.773 57.844 56.048 0.039 0.000 1.305 11 H CB 0.033 29.817 29.762 0.037 0.000 1.386 11 H HN 0.463 nan 8.280 nan 0.000 0.551 12 T N -1.230 113.410 114.554 0.143 0.000 2.985 12 T HA -0.131 4.216 4.350 -0.006 0.000 0.266 12 T C 1.876 176.611 174.700 0.057 0.000 1.076 12 T CA 1.111 63.262 62.100 0.085 0.000 1.135 12 T CB 0.033 68.939 68.868 0.064 0.000 0.890 12 T HN 0.561 nan 8.240 nan 0.000 0.480 13 K N 1.859 122.290 120.400 0.052 0.000 2.103 13 K HA 0.103 4.419 4.320 -0.006 0.000 0.204 13 K C 1.557 178.170 176.600 0.022 0.000 1.052 13 K CA 0.455 56.762 56.287 0.033 0.000 0.945 13 K CB -0.528 31.991 32.500 0.032 0.000 0.722 13 K HN 0.635 nan 8.250 nan 0.000 0.443 14 M N 1.814 121.421 119.600 0.011 0.000 2.202 14 M HA 0.163 4.640 4.480 -0.006 0.000 0.316 14 M C -0.687 175.622 176.300 0.015 0.000 1.138 14 M CA -0.393 54.907 55.300 0.000 0.000 1.151 14 M CB 0.608 33.182 32.600 -0.042 0.000 1.422 14 M HN 0.218 nan 8.290 nan 0.000 0.471 15 N N 0.650 119.361 118.700 0.018 0.000 2.453 15 N HA 0.878 5.614 4.740 -0.006 0.000 0.290 15 N C -1.833 173.696 175.510 0.033 0.000 1.250 15 N CA -0.990 52.073 53.050 0.022 0.000 0.815 15 N CB 2.245 40.740 38.487 0.012 0.000 1.381 15 N HN 0.876 nan 8.380 nan 0.000 0.510 16 A N 0.039 122.876 122.820 0.028 0.000 2.594 16 A HA 0.643 4.960 4.320 -0.006 0.000 0.295 16 A C -3.028 174.549 177.584 -0.011 0.000 1.071 16 A CA -1.104 50.955 52.037 0.037 0.000 0.685 16 A CB 1.375 20.427 19.000 0.086 0.000 1.285 16 A HN 0.536 nan 8.150 nan 0.000 0.405 17 P HA 0.606 nan 4.420 nan 0.000 0.279 17 P C -0.667 176.564 177.300 -0.116 0.000 1.239 17 P CA -0.056 62.979 63.100 -0.108 0.000 0.789 17 P CB 1.502 32.982 31.700 -0.366 0.000 0.933 18 A N 2.243 125.098 122.820 0.058 0.000 2.547 18 A HA 0.458 4.774 4.320 -0.006 0.000 0.298 18 A C -0.660 177.116 177.584 0.320 0.000 1.062 18 A CA -0.570 51.535 52.037 0.112 0.000 0.748 18 A CB 0.634 19.678 19.000 0.074 0.000 1.288 18 A HN 0.263 nan 8.150 nan 0.000 0.396 19 V N 1.616 121.736 119.914 0.343 0.000 3.096 19 V HA 0.622 4.738 4.120 -0.006 0.000 0.306 19 V C 0.654 176.913 176.094 0.275 0.000 1.088 19 V CA 0.531 63.054 62.300 0.371 0.000 1.129 19 V CB 1.124 33.140 31.823 0.321 0.000 1.014 19 V HN 1.166 nan 8.190 nan 0.000 0.486 20 R N 2.678 123.368 120.500 0.316 0.000 2.725 20 R HA 0.329 4.665 4.340 -0.006 0.000 0.276 20 R C -1.292 175.128 176.300 0.200 0.000 1.189 20 R CA -0.681 55.551 56.100 0.221 0.000 1.083 20 R CB 0.558 30.953 30.300 0.157 0.000 1.262 20 R HN 0.629 nan 8.270 nan 0.000 0.415 21 I N 5.305 125.934 120.570 0.097 0.000 2.996 21 I HA -0.119 4.048 4.170 -0.006 0.000 0.285 21 I C 1.506 177.583 176.117 -0.067 0.000 1.173 21 I CA 0.746 61.980 61.300 -0.109 0.000 1.396 21 I CB 0.607 38.545 38.000 -0.103 0.000 1.470 21 I HN 0.921 nan 8.210 nan 0.000 0.586 22 A N 6.925 129.704 122.820 -0.069 0.000 1.897 22 A HA -0.040 4.276 4.320 -0.006 0.000 0.215 22 A C 1.094 178.642 177.584 -0.060 0.000 1.181 22 A CA 1.177 53.225 52.037 0.019 0.000 0.620 22 A CB 0.180 19.251 19.000 0.119 0.000 0.821 22 A HN 0.726 nan 8.150 nan 0.000 0.443 23 K N -2.510 117.813 120.400 -0.128 0.000 2.598 23 K HA 0.397 4.713 4.320 -0.006 0.000 0.271 23 K C -1.952 174.567 176.600 -0.135 0.000 0.947 23 K CA -0.346 55.873 56.287 -0.113 0.000 0.854 23 K CB 1.429 33.864 32.500 -0.110 0.000 1.401 23 K HN 0.029 nan 8.250 nan 0.000 0.415 24 T N 3.537 118.032 114.554 -0.099 0.000 2.879 24 T HA 0.628 4.974 4.350 -0.006 0.000 0.290 24 T C -1.352 173.312 174.700 -0.059 0.000 0.993 24 T CA -0.617 61.429 62.100 -0.090 0.000 0.975 24 T CB 0.676 69.495 68.868 -0.082 0.000 0.981 24 T HN 0.540 nan 8.240 nan 0.000 0.439 25 M N 3.462 123.031 119.600 -0.051 0.000 2.470 25 M HA 0.587 5.063 4.480 -0.006 0.000 0.285 25 M C -1.336 174.949 176.300 -0.026 0.000 1.213 25 M CA -0.816 54.462 55.300 -0.036 0.000 0.901 25 M CB 1.887 34.465 32.600 -0.036 0.000 1.718 25 M HN 0.207 nan 8.290 nan 0.000 0.469 26 L N 1.751 122.963 121.223 -0.019 0.000 2.375 26 L HA 0.696 5.032 4.340 -0.006 0.000 0.268 26 L C 0.237 177.101 176.870 -0.010 0.000 1.058 26 L CA -0.464 54.369 54.840 -0.012 0.000 0.803 26 L CB 2.246 44.299 42.059 -0.009 0.000 1.212 26 L HN 1.000 nan 8.230 nan 0.000 0.451 27 T N -1.224 113.327 114.554 -0.006 0.000 2.882 27 T HA 0.251 4.598 4.350 -0.006 0.000 0.287 27 T C -1.819 172.879 174.700 -0.004 0.000 1.014 27 T CA -1.511 60.587 62.100 -0.004 0.000 1.049 27 T CB 1.073 69.941 68.868 -0.001 0.000 1.001 27 T HN 0.380 nan 8.240 nan 0.000 0.525 28 P HA -0.111 nan 4.420 nan 0.000 0.216 28 P C 1.305 178.604 177.300 -0.002 0.000 1.157 28 P CA 1.318 64.416 63.100 -0.003 0.000 0.880 28 P CB 0.155 31.853 31.700 -0.003 0.000 0.791 29 K N -1.596 118.803 120.400 -0.001 0.000 2.027 29 K HA 0.134 4.451 4.320 -0.006 0.000 0.215 29 K C 2.094 178.694 176.600 0.000 0.000 1.027 29 K CA 1.629 57.916 56.287 -0.000 0.000 0.967 29 K CB -0.922 31.578 32.500 0.001 0.000 0.867 29 K HN 0.143 nan 8.250 nan 0.000 0.449 30 G N 0.024 108.825 108.800 0.001 0.000 2.535 30 G HA2 0.008 3.965 3.960 -0.006 0.000 0.191 30 G HA3 0.008 3.965 3.960 -0.006 0.000 0.191 30 G C -0.093 174.809 174.900 0.003 0.000 1.242 30 G CA -0.262 44.839 45.100 0.002 0.000 0.797 30 G HN 0.148 nan 8.290 nan 0.000 0.863 31 D N 1.456 121.858 120.400 0.004 0.000 2.390 31 D HA 0.101 4.738 4.640 -0.006 0.000 0.236 31 D C -0.095 176.208 176.300 0.005 0.000 1.189 31 D CA 0.574 54.578 54.000 0.006 0.000 0.887 31 D CB 0.599 41.403 40.800 0.007 0.000 1.198 31 D HN 0.221 nan 8.370 nan 0.000 0.444 32 N N 1.020 119.725 118.700 0.008 0.000 2.362 32 N HA 0.355 5.092 4.740 -0.006 0.000 0.298 32 N C -0.772 174.743 175.510 0.008 0.000 1.048 32 N CA -0.605 52.449 53.050 0.005 0.000 0.858 32 N CB 1.851 40.343 38.487 0.008 0.000 1.218 32 N HN 0.142 nan 8.380 nan 0.000 0.488 33 I N 1.759 122.328 120.570 -0.003 0.000 2.390 33 I HA 0.161 4.327 4.170 -0.006 0.000 0.283 33 I C -0.022 176.079 176.117 -0.027 0.000 1.016 33 I CA -0.230 61.069 61.300 -0.002 0.000 1.151 33 I CB 1.228 39.225 38.000 -0.005 0.000 1.293 33 I HN 0.367 nan 8.210 nan 0.000 0.458 34 T N 5.209 119.751 114.554 -0.020 0.000 2.867 34 T HA 0.675 5.021 4.350 -0.006 0.000 0.282 34 T C -0.253 174.371 174.700 -0.127 0.000 1.000 34 T CA -0.600 61.424 62.100 -0.126 0.000 1.042 34 T CB 1.745 70.502 68.868 -0.185 0.000 0.973 34 T HN 0.143 nan 8.240 nan 0.000 0.465 35 V N 3.460 123.228 119.914 -0.244 0.000 2.487 35 V HA 0.512 4.628 4.120 -0.006 0.000 0.298 35 V C -1.059 174.937 176.094 -0.162 0.000 1.028 35 V CA -0.840 61.394 62.300 -0.110 0.000 0.860 35 V CB 1.114 32.875 31.823 -0.103 0.000 0.991 35 V HN 0.795 nan 8.190 nan 0.000 0.427 36 F N 2.387 122.418 119.950 0.135 0.000 2.443 36 F HA 0.428 4.951 4.527 -0.007 0.000 0.335 36 F C 0.426 176.419 175.800 0.322 0.000 1.104 36 F CA -0.663 57.445 58.000 0.180 0.000 1.013 36 F CB 1.500 40.575 39.000 0.123 0.000 1.136 36 F HN 0.442 nan 8.300 nan 0.000 0.470 37 D N 4.515 125.196 120.400 0.468 0.000 2.494 37 D HA 0.133 4.769 4.640 -0.006 0.000 0.217 37 D C -0.154 176.263 176.300 0.195 0.000 1.153 37 D CA -0.073 54.116 54.000 0.315 0.000 0.954 37 D CB 0.164 41.135 40.800 0.286 0.000 1.034 37 D HN 0.463 nan 8.370 nan 0.000 0.518 38 L N 3.620 124.909 121.223 0.110 0.000 2.511 38 L HA 0.168 4.504 4.340 -0.006 0.000 0.239 38 L C 0.907 177.831 176.870 0.090 0.000 1.400 38 L CA -0.327 54.444 54.840 -0.116 0.000 1.226 38 L CB -0.585 41.296 42.059 -0.296 0.000 1.475 38 L HN 0.077 nan 8.230 nan 0.000 0.428 39 R N 0.382 121.032 120.500 0.250 0.000 2.357 39 R HA 0.075 4.411 4.340 -0.006 0.000 0.330 39 R C 0.605 177.217 176.300 0.520 0.000 1.102 39 R CA 0.232 56.526 56.100 0.323 0.000 0.974 39 R CB -0.005 30.401 30.300 0.178 0.000 1.002 39 R HN 0.245 nan 8.270 nan 0.000 0.463 40 F N 1.790 121.915 119.950 0.293 0.000 2.084 40 F HA -0.099 4.424 4.527 -0.006 0.000 0.296 40 F C 1.077 176.974 175.800 0.160 0.000 1.111 40 F CA 0.311 58.499 58.000 0.313 0.000 1.224 40 F CB 0.129 39.274 39.000 0.240 0.000 0.991 40 F HN 0.387 nan 8.300 nan 0.000 0.471 41 C N 0.833 120.324 119.300 0.319 0.000 2.345 41 C HA 0.451 4.908 4.460 -0.006 0.000 0.370 41 C C 0.213 175.281 174.990 0.130 0.000 1.209 41 C CA -1.405 57.721 59.018 0.180 0.000 2.133 41 C CB 1.123 28.948 27.740 0.141 0.000 2.293 41 C HN 0.047 nan 8.230 nan 0.000 0.544 42 I N 2.249 122.874 120.570 0.093 0.000 2.379 42 I HA 0.203 4.369 4.170 -0.006 0.000 0.290 42 I C -2.241 173.925 176.117 0.082 0.000 1.063 42 I CA -2.249 59.096 61.300 0.075 0.000 1.351 42 I CB -0.275 37.758 38.000 0.054 0.000 1.410 42 I HN 0.279 nan 8.210 nan 0.000 0.505 43 P HA -0.045 nan 4.420 nan 0.000 0.251 43 P C 0.551 177.913 177.300 0.103 0.000 1.154 43 P CA 0.818 64.003 63.100 0.141 0.000 0.805 43 P CB 0.108 31.938 31.700 0.218 0.000 0.759 44 N N 1.617 120.361 118.700 0.075 0.000 2.965 44 N HA -0.168 4.568 4.740 -0.006 0.000 0.232 44 N C 0.839 176.372 175.510 0.038 0.000 0.913 44 N CA 1.218 54.294 53.050 0.044 0.000 0.981 44 N CB -0.743 37.766 38.487 0.036 0.000 1.077 44 N HN 0.288 nan 8.380 nan 0.000 0.589 45 K N 1.308 121.735 120.400 0.045 0.000 2.202 45 K HA 0.188 4.504 4.320 -0.006 0.000 0.201 45 K C 0.912 177.532 176.600 0.034 0.000 1.051 45 K CA 1.088 57.397 56.287 0.036 0.000 0.977 45 K CB 0.295 32.817 32.500 0.037 0.000 0.792 45 K HN 0.632 nan 8.250 nan 0.000 0.469 46 E N -0.775 119.450 120.200 0.042 0.000 2.404 46 E HA 0.557 4.903 4.350 -0.006 0.000 0.264 46 E C -0.829 175.796 176.600 0.042 0.000 0.946 46 E CA -0.938 55.487 56.400 0.041 0.000 0.806 46 E CB 2.107 31.838 29.700 0.051 0.000 1.334 46 E HN -0.176 nan 8.360 nan 0.000 0.429 47 I N 0.834 121.426 120.570 0.036 0.000 2.828 47 I HA 0.131 4.297 4.170 -0.006 0.000 0.295 47 I C -1.580 174.547 176.117 0.016 0.000 1.459 47 I CA -0.957 60.357 61.300 0.023 0.000 1.015 47 I CB 2.251 40.255 38.000 0.006 0.000 1.345 47 I HN 0.442 nan 8.210 nan 0.000 0.449 48 L N 4.118 125.339 121.223 -0.003 0.000 2.417 48 L HA 0.275 4.611 4.340 -0.006 0.000 0.268 48 L C 0.533 177.380 176.870 -0.037 0.000 1.158 48 L CA 0.448 55.273 54.840 -0.025 0.000 0.819 48 L CB 1.266 43.277 42.059 -0.080 0.000 1.112 48 L HN 0.637 nan 8.230 nan 0.000 0.458 49 S N 3.944 119.626 115.700 -0.029 0.000 2.513 49 S HA 0.377 4.843 4.470 -0.006 0.000 0.276 49 S C -1.799 172.775 174.600 -0.045 0.000 1.254 49 S CA -1.027 57.155 58.200 -0.030 0.000 1.053 49 S CB 1.074 64.265 63.200 -0.015 0.000 0.958 49 S HN 0.508 nan 8.310 nan 0.000 0.491 50 P HA -0.104 nan 4.420 nan 0.000 0.217 50 P C 1.101 178.378 177.300 -0.038 0.000 1.148 50 P CA 1.312 64.371 63.100 -0.069 0.000 0.828 50 P CB 0.165 31.821 31.700 -0.073 0.000 0.783 51 K N -1.087 119.299 120.400 -0.023 0.000 2.044 51 K HA 0.031 4.347 4.320 -0.006 0.000 0.204 51 K C 2.319 178.927 176.600 0.012 0.000 1.045 51 K CA 1.185 57.471 56.287 -0.002 0.000 0.951 51 K CB -0.927 31.557 32.500 -0.027 0.000 0.738 51 K HN 0.065 nan 8.250 nan 0.000 0.443 52 G N 2.063 110.863 108.800 -0.001 0.000 2.514 52 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.217 52 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.217 52 G C 1.473 176.387 174.900 0.024 0.000 1.198 52 G CA 0.900 46.004 45.100 0.007 0.000 0.780 52 G HN 0.264 nan 8.290 nan 0.000 0.565 53 I N -0.160 120.413 120.570 0.004 0.000 2.315 53 I HA -0.241 3.925 4.170 -0.006 0.000 0.251 53 I C 2.430 178.609 176.117 0.102 0.000 1.125 53 I CA 1.747 63.049 61.300 0.004 0.000 1.392 53 I CB -0.184 37.719 38.000 -0.161 0.000 1.065 53 I HN 0.447 nan 8.210 nan 0.000 0.424 54 H N -0.332 118.701 119.070 -0.061 0.000 2.294 54 H HA -0.132 4.419 4.556 -0.009 0.000 0.306 54 H C 2.092 177.342 175.328 -0.130 0.000 1.065 54 H CA 1.630 57.628 56.048 -0.085 0.000 1.343 54 H CB 0.160 29.836 29.762 -0.144 0.000 1.396 54 H HN 0.211 nan 8.280 nan 0.000 0.506 55 T N 2.202 116.647 114.554 -0.181 0.000 2.803 55 T HA -0.159 4.187 4.350 -0.006 0.000 0.269 55 T C 2.028 176.668 174.700 -0.100 0.000 1.052 55 T CA 1.100 63.048 62.100 -0.254 0.000 1.136 55 T CB -0.350 68.445 68.868 -0.123 0.000 0.864 55 T HN 0.157 nan 8.240 nan 0.000 0.467 56 L N 1.824 123.067 121.223 0.033 0.000 1.976 56 L HA -0.052 4.285 4.340 -0.006 0.000 0.209 56 L C 2.486 179.485 176.870 0.215 0.000 1.071 56 L CA 2.070 56.980 54.840 0.117 0.000 0.746 56 L CB -1.077 41.039 42.059 0.096 0.000 0.890 56 L HN 0.322 nan 8.230 nan 0.000 0.432 57 E N -1.100 119.336 120.200 0.393 0.000 2.108 57 E HA -0.353 3.993 4.350 -0.006 0.000 0.203 57 E C 2.091 178.971 176.600 0.465 0.000 1.022 57 E CA 2.115 58.880 56.400 0.609 0.000 0.823 57 E CB -0.471 29.624 29.700 0.658 0.000 0.744 57 E HN 0.766 nan 8.360 nan 0.000 0.456 58 H N 0.174 119.354 119.070 0.184 0.000 2.265 58 H HA -0.183 4.371 4.556 -0.003 0.000 0.293 58 H C 2.484 177.819 175.328 0.012 0.000 1.089 58 H CA 1.647 57.738 56.048 0.071 0.000 1.244 58 H CB -0.115 29.640 29.762 -0.012 0.000 1.355 58 H HN 0.243 nan 8.280 nan 0.000 0.485 59 L N -0.504 120.826 121.223 0.178 0.000 2.044 59 L HA -0.158 4.178 4.340 -0.006 0.000 0.205 59 L C 2.457 179.419 176.870 0.152 0.000 1.075 59 L CA 0.509 55.380 54.840 0.051 0.000 0.747 59 L CB -0.519 41.684 42.059 0.240 0.000 0.903 59 L HN 0.151 nan 8.230 nan 0.000 0.435 60 F N 1.633 121.638 119.950 0.091 0.000 2.015 60 F HA -0.334 4.190 4.527 -0.004 0.000 0.297 60 F C 2.530 178.356 175.800 0.042 0.000 1.141 60 F CA 1.544 59.579 58.000 0.059 0.000 1.192 60 F CB -0.778 38.102 39.000 -0.201 0.000 0.957 60 F HN 0.018 nan 8.300 nan 0.000 0.491 61 A N -0.278 122.547 122.820 0.008 0.000 2.070 61 A HA -0.000 4.316 4.320 -0.006 0.000 0.220 61 A C 2.415 179.940 177.584 -0.098 0.000 1.159 61 A CA 1.467 53.438 52.037 -0.111 0.000 0.656 61 A CB -1.684 17.310 19.000 -0.010 0.000 0.800 61 A HN 0.563 nan 8.150 nan 0.000 0.453 62 G N -1.772 106.950 108.800 -0.130 0.000 2.448 62 G HA2 0.002 3.958 3.960 -0.006 0.000 0.218 62 G HA3 0.002 3.958 3.960 -0.006 0.000 0.218 62 G C 1.165 175.940 174.900 -0.209 0.000 1.135 62 G CA 0.941 45.896 45.100 -0.242 0.000 0.784 62 G HN 0.429 nan 8.290 nan 0.000 0.543 63 F N -0.270 119.692 119.950 0.021 0.000 2.437 63 F HA 0.377 4.899 4.527 -0.008 0.000 0.288 63 F C 2.636 178.461 175.800 0.041 0.000 1.085 63 F CA 0.015 58.051 58.000 0.060 0.000 1.430 63 F CB -0.277 38.829 39.000 0.177 0.000 1.120 63 F HN -0.043 nan 8.300 nan 0.000 0.556 64 M N -0.022 119.630 119.600 0.087 0.000 2.279 64 M HA -0.142 4.334 4.480 -0.006 0.000 0.264 64 M C 1.884 178.154 176.300 -0.050 0.000 1.062 64 M CA 1.345 56.601 55.300 -0.073 0.000 1.099 64 M CB -0.811 31.518 32.600 -0.452 0.000 1.394 64 M HN 0.116 nan 8.290 nan 0.000 0.426 65 R N -0.349 120.119 120.500 -0.053 0.000 2.280 65 R HA -0.105 4.231 4.340 -0.006 0.000 0.207 65 R C 1.330 177.604 176.300 -0.044 0.000 1.043 65 R CA 0.618 56.688 56.100 -0.050 0.000 1.006 65 R CB -0.026 30.241 30.300 -0.055 0.000 0.885 65 R HN 0.325 nan 8.270 nan 0.000 0.467 66 D N -0.796 119.573 120.400 -0.051 0.000 2.269 66 D HA -0.022 4.614 4.640 -0.006 0.000 0.220 66 D C 1.782 177.933 176.300 -0.248 0.000 0.962 66 D CA 1.010 54.912 54.000 -0.163 0.000 0.884 66 D CB 0.207 40.870 40.800 -0.229 0.000 1.023 66 D HN 0.267 nan 8.370 nan 0.000 0.484 67 H N -0.354 118.734 119.070 0.030 0.000 2.399 67 H HA 0.041 4.593 4.556 -0.007 0.000 0.300 67 H C 1.770 177.091 175.328 -0.010 0.000 1.048 67 H CA 0.340 56.393 56.048 0.009 0.000 1.370 67 H CB 0.210 29.979 29.762 0.012 0.000 1.428 67 H HN 0.097 nan 8.280 nan 0.000 0.534 68 L N 1.326 122.596 121.223 0.078 0.000 2.185 68 L HA 0.053 4.389 4.340 -0.006 0.000 0.202 68 L C 0.661 177.529 176.870 -0.004 0.000 1.234 68 L CA 0.714 55.560 54.840 0.011 0.000 1.175 68 L CB -0.996 41.036 42.059 -0.045 0.000 1.136 68 L HN 0.067 nan 8.230 nan 0.000 0.643 69 N N -0.176 118.512 118.700 -0.020 0.000 2.978 69 N HA -0.136 4.600 4.740 -0.006 0.000 0.286 69 N C 0.593 176.096 175.510 -0.012 0.000 1.176 69 N CA 0.658 53.698 53.050 -0.017 0.000 0.942 69 N CB -0.432 38.038 38.487 -0.028 0.000 1.009 69 N HN 0.614 nan 8.380 nan 0.000 0.607 70 G N 0.906 109.704 108.800 -0.003 0.000 2.964 70 G HA2 0.017 3.973 3.960 -0.006 0.000 0.191 70 G HA3 0.017 3.973 3.960 -0.006 0.000 0.191 70 G C 0.192 175.092 174.900 0.001 0.000 1.978 70 G CA 0.293 45.392 45.100 -0.002 0.000 0.861 70 G HN 0.485 nan 8.290 nan 0.000 0.584 71 D N -1.694 118.710 120.400 0.006 0.000 2.514 71 D HA 0.280 4.916 4.640 -0.006 0.000 0.225 71 D C 1.306 177.612 176.300 0.011 0.000 1.159 71 D CA 0.040 54.044 54.000 0.006 0.000 0.823 71 D CB 1.240 42.043 40.800 0.005 0.000 1.097 71 D HN 0.189 nan 8.370 nan 0.000 0.519 72 S N -0.369 115.340 115.700 0.015 0.000 2.733 72 S HA 0.341 4.808 4.470 -0.006 0.000 0.247 72 S C -0.006 174.611 174.600 0.028 0.000 1.043 72 S CA -0.271 57.941 58.200 0.020 0.000 1.066 72 S CB 0.784 63.997 63.200 0.021 0.000 1.045 72 S HN 0.088 nan 8.310 nan 0.000 0.586 73 I N 1.299 121.885 120.570 0.026 0.000 2.646 73 I HA 0.554 4.721 4.170 -0.006 0.000 0.299 73 I C -0.370 175.762 176.117 0.024 0.000 1.036 73 I CA -0.634 60.686 61.300 0.034 0.000 1.074 73 I CB 2.088 40.110 38.000 0.036 0.000 1.258 73 I HN 0.003 nan 8.210 nan 0.000 0.430 74 E N 4.489 124.707 120.200 0.030 0.000 2.272 74 E HA 0.544 4.890 4.350 -0.006 0.000 0.269 74 E C -1.496 175.119 176.600 0.025 0.000 0.877 74 E CA -0.734 55.678 56.400 0.020 0.000 0.755 74 E CB 2.723 32.434 29.700 0.018 0.000 1.192 74 E HN 0.482 nan 8.360 nan 0.000 0.422 75 I N 5.536 126.112 120.570 0.010 0.000 2.331 75 I HA 0.150 4.316 4.170 -0.006 0.000 0.292 75 I C 0.847 176.974 176.117 0.017 0.000 0.998 75 I CA -0.064 61.244 61.300 0.012 0.000 1.267 75 I CB 1.021 39.011 38.000 -0.016 0.000 1.386 75 I HN 0.654 nan 8.210 nan 0.000 0.476 76 I N 4.056 124.645 120.570 0.032 0.000 2.185 76 I HA 0.013 4.179 4.170 -0.006 0.000 0.235 76 I C 0.394 176.531 176.117 0.034 0.000 1.069 76 I CA 1.169 62.487 61.300 0.030 0.000 1.354 76 I CB 0.064 38.085 38.000 0.034 0.000 1.093 76 I HN 0.583 nan 8.210 nan 0.000 0.411 77 D N -1.196 119.235 120.400 0.052 0.000 2.654 77 D HA 0.476 5.112 4.640 -0.006 0.000 0.231 77 D C -1.421 174.941 176.300 0.102 0.000 1.239 77 D CA -0.490 53.551 54.000 0.067 0.000 0.790 77 D CB 1.658 42.502 40.800 0.073 0.000 1.480 77 D HN 0.038 nan 8.370 nan 0.000 0.442 78 I N 1.943 122.588 120.570 0.126 0.000 2.418 78 I HA 0.554 4.720 4.170 -0.006 0.000 0.287 78 I C -0.525 175.805 176.117 0.354 0.000 1.008 78 I CA -0.731 60.700 61.300 0.219 0.000 1.104 78 I CB 1.492 39.553 38.000 0.102 0.000 1.264 78 I HN 0.408 nan 8.210 nan 0.000 0.438 79 S N 6.068 122.005 115.700 0.395 0.000 2.588 79 S HA 0.702 5.168 4.470 -0.006 0.000 0.275 79 S C -3.074 171.513 174.600 -0.021 0.000 1.130 79 S CA -1.499 56.861 58.200 0.267 0.000 0.855 79 S CB 2.469 65.750 63.200 0.135 0.000 1.116 79 S HN 0.354 nan 8.310 nan 0.000 0.472 80 P HA 0.254 nan 4.420 nan 0.000 0.274 80 P C -0.695 176.340 177.300 -0.443 0.000 1.231 80 P CA -0.428 62.011 63.100 -1.102 0.000 0.790 80 P CB 0.423 31.486 31.700 -1.062 0.000 0.951 81 M N 0.991 120.358 119.600 -0.389 0.000 2.255 81 M HA 0.213 4.689 4.480 -0.006 0.000 0.336 81 M C 1.996 178.204 176.300 -0.153 0.000 1.135 81 M CA 0.006 55.193 55.300 -0.189 0.000 1.145 81 M CB 0.452 32.931 32.600 -0.201 0.000 1.473 81 M HN 0.462 nan 8.290 nan 0.000 0.462 82 G N 0.574 109.332 108.800 -0.070 0.000 2.422 82 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.218 82 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.218 82 G C 1.391 176.250 174.900 -0.070 0.000 1.146 82 G CA 1.158 46.218 45.100 -0.066 0.000 0.769 82 G HN 0.952 nan 8.290 nan 0.000 0.547 83 C N 0.020 119.289 119.300 -0.052 0.000 2.511 83 C HA 0.334 4.790 4.460 -0.006 0.000 0.277 83 C C 1.550 176.506 174.990 -0.056 0.000 1.451 83 C CA -0.440 58.555 59.018 -0.039 0.000 1.735 83 C CB -1.178 26.559 27.740 -0.005 0.000 1.704 83 C HN 0.568 nan 8.230 nan 0.000 0.571 84 R N 0.617 121.054 120.500 -0.106 0.000 3.387 84 R HA -0.176 4.160 4.340 -0.006 0.000 0.254 84 R C 0.471 176.718 176.300 -0.088 0.000 1.006 84 R CA 1.118 57.134 56.100 -0.140 0.000 0.677 84 R CB -3.024 27.205 30.300 -0.118 0.000 1.063 84 R HN 0.903 nan 8.270 nan 0.000 0.453 85 T N -2.547 111.970 114.554 -0.061 0.000 3.293 85 T HA 0.499 4.845 4.350 -0.006 0.000 0.276 85 T C 0.670 175.407 174.700 0.062 0.000 1.003 85 T CA 0.186 62.298 62.100 0.020 0.000 0.916 85 T CB 1.337 70.240 68.868 0.057 0.000 1.134 85 T HN 0.911 nan 8.240 nan 0.000 0.530 86 G N 0.866 109.653 108.800 -0.022 0.000 2.355 86 G HA2 0.291 4.247 3.960 -0.006 0.000 0.619 86 G HA3 0.291 4.247 3.960 -0.006 0.000 0.619 86 G C -1.430 173.472 174.900 0.003 0.000 1.337 86 G CA -1.158 44.003 45.100 0.102 0.000 0.993 86 G HN 0.192 nan 8.290 nan 0.000 0.599 87 F N -0.349 119.490 119.950 -0.184 0.000 2.483 87 F HA 0.728 5.250 4.527 -0.008 0.000 0.329 87 F C 0.435 176.186 175.800 -0.080 0.000 1.064 87 F CA -1.113 56.825 58.000 -0.104 0.000 0.986 87 F CB 1.311 40.338 39.000 0.044 0.000 1.218 87 F HN 0.482 nan 8.300 nan 0.000 0.484 88 Y N 1.795 122.243 120.300 0.247 0.000 2.334 88 Y HA 0.463 5.010 4.550 -0.005 0.000 0.328 88 Y C 0.220 176.249 175.900 0.215 0.000 1.130 88 Y CA -0.714 57.503 58.100 0.194 0.000 1.163 88 Y CB 1.483 40.015 38.460 0.119 0.000 1.207 88 Y HN 0.321 nan 8.280 nan 0.000 0.471 89 M N 4.394 124.253 119.600 0.431 0.000 2.007 89 M HA 0.253 4.729 4.480 -0.006 0.000 0.285 89 M C -1.199 175.268 176.300 0.278 0.000 0.893 89 M CA -0.468 55.006 55.300 0.290 0.000 0.925 89 M CB 0.799 33.514 32.600 0.193 0.000 1.568 89 M HN 0.659 nan 8.290 nan 0.000 0.414 90 S N 5.239 121.047 115.700 0.180 0.000 2.565 90 S HA 0.766 5.232 4.470 -0.006 0.000 0.274 90 S C -0.466 174.209 174.600 0.126 0.000 1.309 90 S CA -0.775 57.501 58.200 0.126 0.000 1.043 90 S CB 0.971 64.208 63.200 0.061 0.000 0.939 90 S HN 0.618 nan 8.310 nan 0.000 0.504 91 L N -1.019 120.283 121.223 0.132 0.000 2.469 91 L HA 0.697 5.033 4.340 -0.006 0.000 0.256 91 L C -1.137 175.782 176.870 0.082 0.000 1.006 91 L CA -1.131 53.775 54.840 0.110 0.000 0.832 91 L CB 0.672 42.818 42.059 0.145 0.000 1.421 91 L HN 0.536 nan 8.230 nan 0.000 0.410 92 I N 2.011 122.617 120.570 0.059 0.000 2.294 92 I HA 0.742 4.908 4.170 -0.006 0.000 0.295 92 I C 0.952 177.101 176.117 0.053 0.000 1.098 92 I CA 0.937 62.263 61.300 0.044 0.000 1.277 92 I CB 0.117 38.134 38.000 0.029 0.000 1.434 92 I HN 1.050 nan 8.210 nan 0.000 0.498 93 G N 3.884 112.719 108.800 0.057 0.000 2.288 93 G HA2 0.111 4.067 3.960 -0.006 0.000 0.227 93 G HA3 0.111 4.067 3.960 -0.006 0.000 0.227 93 G C -0.206 174.741 174.900 0.078 0.000 1.339 93 G CA -0.049 45.089 45.100 0.063 0.000 1.057 93 G HN 0.418 nan 8.290 nan 0.000 0.470 94 T N 2.072 116.689 114.554 0.106 0.000 4.667 94 T HA 0.459 4.806 4.350 -0.006 0.000 0.229 94 T C -2.503 172.302 174.700 0.176 0.000 0.931 94 T CA 0.490 62.658 62.100 0.114 0.000 1.277 94 T CB 0.089 68.987 68.868 0.050 0.000 0.815 94 T HN 0.600 nan 8.240 nan 0.000 0.534 95 P HA 0.283 nan 4.420 nan 0.000 0.272 95 P C -0.233 177.272 177.300 0.341 0.000 1.248 95 P CA -0.147 63.098 63.100 0.243 0.000 0.799 95 P CB 0.523 32.320 31.700 0.162 0.000 0.997 96 N N -0.662 118.174 118.700 0.227 0.000 2.518 96 N HA 0.102 4.838 4.740 -0.006 0.000 0.284 96 N C 0.663 176.310 175.510 0.229 0.000 1.230 96 N CA -0.550 52.635 53.050 0.224 0.000 0.941 96 N CB 0.149 38.712 38.487 0.126 0.000 1.219 96 N HN 0.146 nan 8.380 nan 0.000 0.560 97 E N -0.475 119.856 120.200 0.219 0.000 2.171 97 E HA -0.264 4.082 4.350 -0.006 0.000 0.197 97 E C 1.605 178.267 176.600 0.102 0.000 0.997 97 E CA 1.578 58.091 56.400 0.189 0.000 0.810 97 E CB -0.106 29.689 29.700 0.157 0.000 0.738 97 E HN 0.788 nan 8.360 nan 0.000 0.467 98 Q N 0.719 120.563 119.800 0.072 0.000 2.046 98 Q HA -0.212 4.124 4.340 -0.006 0.000 0.200 98 Q C 2.082 178.095 176.000 0.021 0.000 0.975 98 Q CA 1.683 57.508 55.803 0.036 0.000 0.836 98 Q CB -0.040 28.715 28.738 0.028 0.000 0.896 98 Q HN 0.100 nan 8.270 nan 0.000 0.428 99 K N -0.509 119.905 120.400 0.025 0.000 2.063 99 K HA -0.136 4.180 4.320 -0.006 0.000 0.208 99 K C 1.940 178.520 176.600 -0.034 0.000 1.048 99 K CA 1.501 57.791 56.287 0.004 0.000 0.928 99 K CB -0.020 32.491 32.500 0.019 0.000 0.713 99 K HN 0.126 nan 8.250 nan 0.000 0.442 100 V N 0.428 120.290 119.914 -0.087 0.000 2.270 100 V HA -0.255 3.861 4.120 -0.006 0.000 0.245 100 V C 2.373 178.481 176.094 0.022 0.000 1.043 100 V CA 2.018 64.214 62.300 -0.173 0.000 1.014 100 V CB -0.508 31.024 31.823 -0.485 0.000 0.645 100 V HN 0.550 nan 8.190 nan 0.000 0.447 101 S N 0.221 115.971 115.700 0.083 0.000 2.369 101 S HA -0.351 4.115 4.470 -0.006 0.000 0.225 101 S C 1.919 176.539 174.600 0.033 0.000 1.043 101 S CA 2.437 60.704 58.200 0.112 0.000 1.074 101 S CB -0.624 62.585 63.200 0.015 0.000 0.962 101 S HN 0.704 nan 8.310 nan 0.000 0.433 102 E N 1.078 121.272 120.200 -0.010 0.000 2.147 102 E HA -0.190 4.156 4.350 -0.006 0.000 0.199 102 E C 2.423 179.000 176.600 -0.038 0.000 1.005 102 E CA 1.282 57.659 56.400 -0.039 0.000 0.810 102 E CB -0.462 29.222 29.700 -0.027 0.000 0.736 102 E HN 0.757 nan 8.360 nan 0.000 0.460 103 A N 0.742 123.570 122.820 0.013 0.000 1.929 103 A HA -0.150 4.166 4.320 -0.006 0.000 0.216 103 A C 1.799 179.444 177.584 0.102 0.000 1.176 103 A CA 0.926 52.986 52.037 0.037 0.000 0.628 103 A CB -0.629 18.394 19.000 0.038 0.000 0.816 103 A HN 0.466 nan 8.150 nan 0.000 0.444 104 W N 0.650 121.909 121.300 -0.068 0.000 2.407 104 W HA -0.072 4.583 4.660 -0.009 0.000 0.305 104 W C 1.630 178.124 176.519 -0.042 0.000 1.196 104 W CA 1.293 58.653 57.345 0.025 0.000 1.311 104 W CB -0.957 28.521 29.460 0.029 0.000 1.135 104 W HN 0.295 nan 8.180 nan 0.000 0.514 105 L N 1.948 123.139 121.223 -0.053 0.000 2.079 105 L HA -0.085 4.251 4.340 -0.006 0.000 0.210 105 L C 2.394 179.167 176.870 -0.161 0.000 1.081 105 L CA 2.912 57.630 54.840 -0.203 0.000 0.752 105 L CB -1.386 40.535 42.059 -0.229 0.000 0.896 105 L HN 0.022 nan 8.230 nan 0.000 0.433 106 A N -1.187 121.502 122.820 -0.218 0.000 1.835 106 A HA -0.214 4.103 4.320 -0.006 0.000 0.215 106 A C 2.338 179.722 177.584 -0.334 0.000 1.199 106 A CA 2.106 53.887 52.037 -0.428 0.000 0.615 106 A CB -1.243 17.178 19.000 -0.964 0.000 0.838 106 A HN 0.515 nan 8.150 nan 0.000 0.444 107 S N 0.234 115.826 115.700 -0.179 0.000 2.393 107 S HA -0.310 4.157 4.470 -0.006 0.000 0.234 107 S C 2.016 176.639 174.600 0.038 0.000 1.064 107 S CA 2.131 60.374 58.200 0.072 0.000 1.088 107 S CB -0.632 62.811 63.200 0.406 0.000 0.939 107 S HN 0.576 nan 8.310 nan 0.000 0.448 108 M N 0.932 120.598 119.600 0.110 0.000 2.149 108 M HA -0.144 4.332 4.480 -0.006 0.000 0.261 108 M C 2.197 178.480 176.300 -0.029 0.000 1.064 108 M CA 1.344 56.697 55.300 0.087 0.000 1.102 108 M CB -0.984 31.643 32.600 0.045 0.000 1.369 108 M HN 0.336 nan 8.290 nan 0.000 0.408 109 Q N 0.677 120.411 119.800 -0.109 0.000 2.167 109 Q HA -0.150 4.186 4.340 -0.006 0.000 0.202 109 Q C 1.448 177.330 176.000 -0.197 0.000 0.970 109 Q CA 1.410 57.126 55.803 -0.144 0.000 0.855 109 Q CB -0.330 28.315 28.738 -0.154 0.000 0.911 109 Q HN 0.548 nan 8.270 nan 0.000 0.438 110 D N -0.060 120.133 120.400 -0.345 0.000 2.144 110 D HA -0.089 4.547 4.640 -0.006 0.000 0.200 110 D C 2.014 178.032 176.300 -0.471 0.000 0.978 110 D CA 0.552 54.109 54.000 -0.739 0.000 0.833 110 D CB 0.046 39.768 40.800 -1.797 0.000 0.961 110 D HN -0.009 nan 8.370 nan 0.000 0.470 111 V N 0.599 120.456 119.914 -0.096 0.000 2.307 111 V HA -0.194 3.922 4.120 -0.006 0.000 0.245 111 V C 2.335 178.603 176.094 0.290 0.000 1.045 111 V CA 0.885 63.367 62.300 0.303 0.000 1.024 111 V CB -0.351 31.684 31.823 0.354 0.000 0.651 111 V HN 0.173 nan 8.190 nan 0.000 0.449 112 L N 1.279 122.512 121.223 0.017 0.000 2.137 112 L HA -0.147 4.189 4.340 -0.006 0.000 0.213 112 L C 2.249 179.025 176.870 -0.157 0.000 1.085 112 L CA 2.187 56.839 54.840 -0.314 0.000 0.760 112 L CB -1.492 40.423 42.059 -0.240 0.000 0.893 112 L HN 0.407 nan 8.230 nan 0.000 0.434 113 G N -1.544 107.252 108.800 -0.007 0.000 3.186 113 G HA2 0.190 4.146 3.960 -0.006 0.000 0.214 113 G HA3 0.190 4.146 3.960 -0.006 0.000 0.214 113 G C -0.013 174.975 174.900 0.146 0.000 1.222 113 G CA 0.059 45.184 45.100 0.042 0.000 0.921 113 G HN 0.165 nan 8.290 nan 0.000 0.504 114 V N 0.208 120.277 119.914 0.258 0.000 2.327 114 V HA 0.203 4.319 4.120 -0.006 0.000 0.272 114 V C 0.783 177.045 176.094 0.280 0.000 1.019 114 V CA -0.536 61.919 62.300 0.259 0.000 0.814 114 V CB 1.113 33.095 31.823 0.265 0.000 1.040 114 V HN 0.239 nan 8.190 nan 0.000 0.440 115 Q N 2.168 122.082 119.800 0.189 0.000 2.167 115 Q HA -0.059 4.278 4.340 -0.006 0.000 0.202 115 Q C 0.623 176.684 176.000 0.102 0.000 0.970 115 Q CA 1.813 57.717 55.803 0.168 0.000 0.855 115 Q CB 0.278 29.075 28.738 0.098 0.000 0.911 115 Q HN 1.033 nan 8.270 nan 0.000 0.438 116 D N -3.916 116.519 120.400 0.060 0.000 2.615 116 D HA 0.098 4.734 4.640 -0.006 0.000 0.267 116 D C -0.068 176.231 176.300 -0.003 0.000 1.236 116 D CA -0.585 53.426 54.000 0.019 0.000 0.839 116 D CB 0.623 41.439 40.800 0.026 0.000 1.380 116 D HN -0.267 nan 8.370 nan 0.000 0.433 117 Q N 0.313 120.102 119.800 -0.020 0.000 2.181 117 Q HA -0.015 4.321 4.340 -0.006 0.000 0.205 117 Q C 1.867 177.858 176.000 -0.015 0.000 0.980 117 Q CA 2.178 57.960 55.803 -0.036 0.000 0.862 117 Q CB -0.282 28.439 28.738 -0.027 0.000 0.905 117 Q HN 0.616 nan 8.270 nan 0.000 0.429 118 A N -0.982 121.843 122.820 0.008 0.000 2.239 118 A HA -0.006 4.311 4.320 -0.006 0.000 0.209 118 A C 1.791 179.384 177.584 0.014 0.000 1.171 118 A CA 0.957 53.004 52.037 0.017 0.000 0.768 118 A CB 0.003 19.017 19.000 0.024 0.000 0.790 118 A HN 0.232 nan 8.150 nan 0.000 0.478 119 S N -0.216 115.492 115.700 0.013 0.000 2.486 119 S HA 0.225 4.691 4.470 -0.006 0.000 0.220 119 S C 0.646 175.251 174.600 0.008 0.000 1.011 119 S CA -0.105 58.108 58.200 0.023 0.000 0.921 119 S CB -0.016 63.213 63.200 0.047 0.000 0.785 119 S HN 0.527 nan 8.310 nan 0.000 0.517 120 I N 3.382 123.942 120.570 -0.017 0.000 2.347 120 I HA 0.162 4.328 4.170 -0.006 0.000 0.294 120 I C -1.992 174.103 176.117 -0.036 0.000 1.090 120 I CA -1.829 59.448 61.300 -0.039 0.000 1.314 120 I CB 0.446 38.389 38.000 -0.094 0.000 1.423 120 I HN -0.061 nan 8.210 nan 0.000 0.503 121 P HA -0.203 nan 4.420 nan 0.000 0.214 121 P C 1.446 178.732 177.300 -0.023 0.000 1.163 121 P CA 1.417 64.500 63.100 -0.028 0.000 0.889 121 P CB 0.130 31.802 31.700 -0.046 0.000 0.790 122 E N 0.799 120.973 120.200 -0.042 0.000 2.000 122 E HA -0.167 4.179 4.350 -0.006 0.000 0.199 122 E C 1.007 177.626 176.600 0.032 0.000 1.011 122 E CA 0.827 57.213 56.400 -0.024 0.000 0.836 122 E CB -1.586 28.053 29.700 -0.103 0.000 0.778 122 E HN 0.129 nan 8.360 nan 0.000 0.462 123 L N 3.426 124.668 121.223 0.033 0.000 5.090 123 L HA -0.194 4.142 4.340 -0.006 0.000 0.471 123 L C 0.145 177.133 176.870 0.197 0.000 1.241 123 L CA 0.900 55.779 54.840 0.065 0.000 0.601 123 L CB -2.101 39.888 42.059 -0.116 0.000 1.240 123 L HN 0.479 nan 8.230 nan 0.000 0.641 124 N N 1.127 119.925 118.700 0.163 0.000 2.859 124 N HA 0.154 4.890 4.740 -0.006 0.000 0.250 124 N C 0.722 176.112 175.510 -0.200 0.000 1.341 124 N CA -0.764 52.188 53.050 -0.163 0.000 0.881 124 N CB 0.952 39.327 38.487 -0.188 0.000 1.516 124 N HN 0.060 nan 8.380 nan 0.000 0.503 125 I N -1.570 118.663 120.570 -0.562 0.000 2.248 125 I HA -0.238 3.928 4.170 -0.006 0.000 0.248 125 I C 0.925 176.936 176.117 -0.177 0.000 1.107 125 I CA 1.617 62.696 61.300 -0.369 0.000 1.373 125 I CB -0.976 36.695 38.000 -0.549 0.000 1.055 125 I HN 0.375 nan 8.210 nan 0.000 0.418 126 Y N 1.921 122.185 120.300 -0.060 0.000 2.439 126 Y HA -0.023 4.525 4.550 -0.004 0.000 0.292 126 Y C 2.394 178.292 175.900 -0.003 0.000 1.130 126 Y CA 0.960 59.042 58.100 -0.029 0.000 1.254 126 Y CB -0.600 37.836 38.460 -0.041 0.000 1.000 126 Y HN 0.455 nan 8.280 nan 0.000 0.554 127 Q N -2.710 117.164 119.800 0.124 0.000 2.254 127 Q HA 0.203 4.539 4.340 -0.006 0.000 0.259 127 Q C 0.006 176.067 176.000 0.103 0.000 0.815 127 Q CA 0.058 55.919 55.803 0.096 0.000 0.961 127 Q CB 0.796 29.574 28.738 0.067 0.000 1.140 127 Q HN 0.236 nan 8.270 nan 0.000 0.502 128 C N 1.184 120.575 119.300 0.152 0.000 2.303 128 C HA 0.635 5.091 4.460 -0.006 0.000 0.326 128 C C 2.053 177.184 174.990 0.235 0.000 1.285 128 C CA -0.169 59.002 59.018 0.254 0.000 1.675 128 C CB 0.268 28.281 27.740 0.455 0.000 2.289 128 C HN 0.738 nan 8.230 nan 0.000 0.512 129 G N 3.946 112.872 108.800 0.212 0.000 2.679 129 G HA2 -0.164 3.793 3.960 -0.006 0.000 0.222 129 G HA3 -0.164 3.793 3.960 -0.006 0.000 0.222 129 G C 0.561 175.535 174.900 0.123 0.000 1.164 129 G CA 1.417 46.601 45.100 0.140 0.000 0.769 129 G HN 0.967 nan 8.290 nan 0.000 0.610 130 S N -0.980 114.812 115.700 0.153 0.000 2.259 130 S HA 0.322 4.788 4.470 -0.006 0.000 0.181 130 S C 0.264 174.925 174.600 0.101 0.000 1.589 130 S CA -0.549 57.706 58.200 0.092 0.000 1.234 130 S CB 0.834 64.026 63.200 -0.014 0.000 1.119 130 S HN 0.436 nan 8.310 nan 0.000 0.458 131 Y N 3.066 123.396 120.300 0.050 0.000 2.219 131 Y HA -0.345 4.206 4.550 0.001 0.000 0.283 131 Y C 2.029 177.965 175.900 0.060 0.000 1.191 131 Y CA 1.984 60.141 58.100 0.095 0.000 1.199 131 Y CB -0.041 38.440 38.460 0.035 0.000 0.972 131 Y HN 0.612 nan 8.280 nan 0.000 0.527 132 T N -2.679 111.734 114.554 -0.235 0.000 3.145 132 T HA 0.131 4.477 4.350 -0.006 0.000 0.255 132 T C 0.349 174.902 174.700 -0.244 0.000 1.039 132 T CA 0.072 61.957 62.100 -0.359 0.000 0.928 132 T CB 0.224 68.946 68.868 -0.243 0.000 1.029 132 T HN 0.129 nan 8.240 nan 0.000 0.554 133 E N 2.122 122.148 120.200 -0.290 0.000 2.698 133 E HA 0.189 4.535 4.350 -0.006 0.000 0.242 133 E C -0.899 175.489 176.600 -0.353 0.000 1.243 133 E CA -0.564 55.703 56.400 -0.223 0.000 1.483 133 E CB -0.407 29.221 29.700 -0.120 0.000 1.495 133 E HN 0.483 nan 8.360 nan 0.000 0.440 134 H N -0.486 118.518 119.070 -0.110 0.000 2.589 134 H HA 0.435 4.986 4.556 -0.007 0.000 0.351 134 H C -1.002 174.241 175.328 -0.142 0.000 1.074 134 H CA -0.657 55.279 56.048 -0.186 0.000 1.203 134 H CB 2.078 31.701 29.762 -0.232 0.000 1.558 134 H HN 0.022 nan 8.280 nan 0.000 0.522 135 S N 4.541 120.240 115.700 -0.002 0.000 2.524 135 S HA 0.115 4.581 4.470 -0.006 0.000 0.227 135 S C 1.169 175.727 174.600 -0.069 0.000 1.304 135 S CA -0.587 57.592 58.200 -0.034 0.000 1.185 135 S CB 0.158 63.342 63.200 -0.028 0.000 1.104 135 S HN 0.603 nan 8.310 nan 0.000 0.475 136 L N 3.342 124.496 121.223 -0.114 0.000 2.129 136 L HA -0.135 4.201 4.340 -0.006 0.000 0.212 136 L C 1.682 178.390 176.870 -0.269 0.000 1.087 136 L CA 2.043 56.744 54.840 -0.232 0.000 0.757 136 L CB -0.245 41.666 42.059 -0.246 0.000 0.896 136 L HN 0.631 nan 8.230 nan 0.000 0.434 137 E N 0.024 120.155 120.200 -0.115 0.000 2.047 137 E HA -0.216 4.130 4.350 -0.006 0.000 0.191 137 E C 1.752 178.364 176.600 0.021 0.000 0.987 137 E CA 1.593 57.981 56.400 -0.021 0.000 0.799 137 E CB -0.250 29.451 29.700 0.001 0.000 0.752 137 E HN 0.444 nan 8.360 nan 0.000 0.449 138 D N -0.025 120.376 120.400 0.002 0.000 2.144 138 D HA -0.023 4.613 4.640 -0.006 0.000 0.200 138 D C 1.655 177.984 176.300 0.049 0.000 0.978 138 D CA 1.350 55.365 54.000 0.025 0.000 0.833 138 D CB -0.160 40.646 40.800 0.009 0.000 0.961 138 D HN 0.229 nan 8.370 nan 0.000 0.470 139 A N -0.883 121.952 122.820 0.025 0.000 2.119 139 A HA -0.111 4.206 4.320 -0.006 0.000 0.217 139 A C 1.620 179.296 177.584 0.153 0.000 1.153 139 A CA 1.012 53.083 52.037 0.055 0.000 0.692 139 A CB -0.562 18.438 19.000 0.000 0.000 0.799 139 A HN 0.381 nan 8.150 nan 0.000 0.458 140 H N -1.527 117.577 119.070 0.056 0.000 2.399 140 H HA -0.008 4.544 4.556 -0.006 0.000 0.300 140 H C 2.163 177.519 175.328 0.046 0.000 1.048 140 H CA 0.703 56.783 56.048 0.053 0.000 1.370 140 H CB 0.220 30.006 29.762 0.040 0.000 1.428 140 H HN 0.663 nan 8.280 nan 0.000 0.534 141 E N 1.613 121.916 120.200 0.173 0.000 2.070 141 E HA -0.196 4.150 4.350 -0.006 0.000 0.197 141 E C 2.014 178.673 176.600 0.099 0.000 1.004 141 E CA 1.469 57.931 56.400 0.102 0.000 0.805 141 E CB -0.056 29.691 29.700 0.078 0.000 0.744 141 E HN 0.464 nan 8.360 nan 0.000 0.451 142 I N 1.314 121.961 120.570 0.128 0.000 2.091 142 I HA -0.314 3.852 4.170 -0.006 0.000 0.239 142 I C 2.839 179.050 176.117 0.158 0.000 1.061 142 I CA 1.227 62.626 61.300 0.166 0.000 1.317 142 I CB -0.906 37.217 38.000 0.206 0.000 1.031 142 I HN 0.191 nan 8.210 nan 0.000 0.401 143 A N 1.203 124.118 122.820 0.158 0.000 1.896 143 A HA -0.294 4.022 4.320 -0.006 0.000 0.220 143 A C 2.382 179.978 177.584 0.020 0.000 1.206 143 A CA 2.242 54.338 52.037 0.099 0.000 0.647 143 A CB -0.742 18.321 19.000 0.106 0.000 0.828 143 A HN 0.368 nan 8.150 nan 0.000 0.455 144 K N -0.791 119.621 120.400 0.021 0.000 2.044 144 K HA -0.207 4.109 4.320 -0.006 0.000 0.210 144 K C 2.138 178.726 176.600 -0.020 0.000 1.049 144 K CA 1.499 57.778 56.287 -0.012 0.000 0.927 144 K CB -0.419 32.080 32.500 -0.001 0.000 0.713 144 K HN 0.659 nan 8.250 nan 0.000 0.443 145 N N 0.644 119.348 118.700 0.006 0.000 2.013 145 N HA -0.169 4.567 4.740 -0.006 0.000 0.195 145 N C 1.910 177.386 175.510 -0.057 0.000 1.051 145 N CA 1.758 54.804 53.050 -0.006 0.000 0.851 145 N CB 0.005 38.514 38.487 0.036 0.000 1.044 145 N HN -0.095 nan 8.380 nan 0.000 0.422 146 V N 2.259 122.129 119.914 -0.074 0.000 2.231 146 V HA -0.269 3.847 4.120 -0.006 0.000 0.248 146 V C 2.439 178.386 176.094 -0.246 0.000 1.054 146 V CA 1.776 63.945 62.300 -0.218 0.000 1.015 146 V CB -0.598 31.040 31.823 -0.307 0.000 0.638 146 V HN 0.334 nan 8.190 nan 0.000 0.444 147 I N 0.480 120.941 120.570 -0.182 0.000 2.194 147 I HA -0.291 3.875 4.170 -0.006 0.000 0.246 147 I C 2.644 178.675 176.117 -0.143 0.000 1.093 147 I CA 1.690 62.888 61.300 -0.170 0.000 1.355 147 I CB -0.672 37.255 38.000 -0.121 0.000 1.046 147 I HN 0.320 nan 8.210 nan 0.000 0.413 148 A N 0.776 123.530 122.820 -0.110 0.000 1.873 148 A HA -0.156 4.160 4.320 -0.006 0.000 0.215 148 A C 2.403 179.928 177.584 -0.098 0.000 1.186 148 A CA 1.412 53.396 52.037 -0.088 0.000 0.616 148 A CB -0.493 18.470 19.000 -0.061 0.000 0.823 148 A HN 0.288 nan 8.150 nan 0.000 0.442 149 R N -1.276 119.157 120.500 -0.111 0.000 2.153 149 R HA 0.253 4.589 4.340 -0.006 0.000 0.218 149 R C 0.819 177.036 176.300 -0.139 0.000 1.072 149 R CA 0.570 56.605 56.100 -0.109 0.000 0.990 149 R CB -0.212 30.027 30.300 -0.100 0.000 0.889 149 R HN 0.753 nan 8.270 nan 0.000 0.452 150 G N 0.785 109.470 108.800 -0.192 0.000 2.777 150 G HA2 -0.221 3.736 3.960 -0.006 0.000 0.686 150 G HA3 -0.221 3.736 3.960 -0.006 0.000 0.686 150 G C -0.557 174.172 174.900 -0.285 0.000 1.177 150 G CA -0.896 44.075 45.100 -0.216 0.000 0.775 150 G HN 0.150 nan 8.290 nan 0.000 0.613 151 I N 3.399 123.761 120.570 -0.347 0.000 2.310 151 I HA 0.436 4.602 4.170 -0.006 0.000 0.287 151 I C 1.523 177.504 176.117 -0.228 0.000 1.073 151 I CA 0.156 61.199 61.300 -0.429 0.000 1.216 151 I CB 0.537 38.141 38.000 -0.660 0.000 1.415 151 I HN 0.778 nan 8.210 nan 0.000 0.480 152 G N 5.344 114.053 108.800 -0.152 0.000 2.580 152 G HA2 0.498 4.454 3.960 -0.006 0.000 0.225 152 G HA3 0.498 4.454 3.960 -0.006 0.000 0.225 152 G C -0.124 174.765 174.900 -0.020 0.000 1.521 152 G CA -0.101 44.956 45.100 -0.071 0.000 1.068 152 G HN 0.295 nan 8.290 nan 0.000 0.564 153 V N 0.001 119.922 119.914 0.012 0.000 3.007 153 V HA 0.507 4.624 4.120 -0.006 0.000 0.311 153 V C -1.078 175.048 176.094 0.053 0.000 1.120 153 V CA -1.046 61.286 62.300 0.053 0.000 0.980 153 V CB 2.251 34.106 31.823 0.053 0.000 1.033 153 V HN 0.577 nan 8.190 nan 0.000 0.429 154 N N 2.038 120.783 118.700 0.076 0.000 2.504 154 N HA 0.433 5.169 4.740 -0.006 0.000 0.280 154 N C -1.006 174.542 175.510 0.063 0.000 1.052 154 N CA -0.492 52.594 53.050 0.060 0.000 0.887 154 N CB 2.147 40.670 38.487 0.059 0.000 1.323 154 N HN 0.634 nan 8.380 nan 0.000 0.509 155 K N 1.037 121.466 120.400 0.047 0.000 2.098 155 K HA 0.382 4.699 4.320 -0.006 0.000 0.258 155 K C 0.572 177.191 176.600 0.032 0.000 0.973 155 K CA -0.647 55.665 56.287 0.042 0.000 0.898 155 K CB 1.717 34.239 32.500 0.036 0.000 1.057 155 K HN 0.420 nan 8.250 nan 0.000 0.447 156 N N 0.000 118.717 118.700 0.028 0.000 1.763 156 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 156 N CA 0.000 53.064 53.050 0.023 0.000 0.885 156 N CB 0.000 38.498 38.487 0.018 0.000 1.341 156 N HN 0.000 nan 8.380 nan 0.000 0.667