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 2r5u_1_F DATA FIRST_RESID 23 DATA SEQUENCE QPPQDLAAEQ SVLGGMLLSK DAIADVLERL RPGDFYRPAH QNVYDAILDL DATA SEQUENCE YGRGEPADAV TVAAELDRRG LLRRIGGAPY LHTLISTVPT AANAGYYASI DATA SEQUENCE VAEKALLRRL VEAGTRVVQY GYAGAEXXXV AEVVDRAQAE IYD 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 175.936 176.000 -0.107 0.000 1.003 23 Q CA 0.000 55.764 55.803 -0.065 0.000 1.022 23 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 24 P HA 0.431 nan 4.420 nan 0.000 0.267 24 P C -2.542 174.567 177.300 -0.319 0.000 1.209 24 P CA -0.913 62.034 63.100 -0.255 0.000 0.763 24 P CB 0.410 31.871 31.700 -0.399 0.000 0.816 25 P HA 0.117 nan 4.420 nan 0.000 0.271 25 P C -0.684 176.475 177.300 -0.235 0.000 1.233 25 P CA 0.107 63.098 63.100 -0.182 0.000 0.764 25 P CB 0.364 31.996 31.700 -0.114 0.000 0.825 26 Q N 1.062 120.745 119.800 -0.195 0.000 2.702 26 Q HA 0.605 4.945 4.340 0.000 0.000 0.289 26 Q C -1.948 174.013 176.000 -0.065 0.000 0.923 26 Q CA -0.958 54.754 55.803 -0.151 0.000 0.787 26 Q CB 1.400 29.970 28.738 -0.279 0.000 1.476 26 Q HN 0.111 nan 8.270 nan 0.000 0.402 27 D N 1.238 121.634 120.400 -0.006 0.000 2.336 27 D HA 0.150 4.790 4.640 0.000 0.000 0.248 27 D C -0.339 175.999 176.300 0.064 0.000 1.326 27 D CA -0.473 53.534 54.000 0.012 0.000 0.973 27 D CB 1.945 42.742 40.800 -0.006 0.000 1.255 27 D HN 0.586 nan 8.370 nan 0.000 0.558 28 L N 4.672 125.949 121.223 0.090 0.000 1.989 28 L HA -0.036 4.304 4.340 0.000 0.000 0.211 28 L C 2.097 179.043 176.870 0.127 0.000 1.071 28 L CA 2.725 57.661 54.840 0.161 0.000 0.749 28 L CB -0.676 41.469 42.059 0.144 0.000 0.890 28 L HN 0.459 nan 8.230 nan 0.000 0.431 29 A N -0.613 122.234 122.820 0.045 0.000 1.933 29 A HA -0.094 4.226 4.320 0.000 0.000 0.218 29 A C 2.440 179.975 177.584 -0.082 0.000 1.175 29 A CA 1.904 53.927 52.037 -0.024 0.000 0.628 29 A CB -1.209 17.757 19.000 -0.056 0.000 0.814 29 A HN 0.622 nan 8.150 nan 0.000 0.444 30 A N -0.279 122.507 122.820 -0.056 0.000 1.902 30 A HA -0.181 4.140 4.320 0.000 0.000 0.217 30 A C 1.932 179.508 177.584 -0.013 0.000 1.181 30 A CA 1.669 53.666 52.037 -0.066 0.000 0.623 30 A CB -0.526 18.471 19.000 -0.004 0.000 0.818 30 A HN 0.636 nan 8.150 nan 0.000 0.443 31 E N -0.484 119.747 120.200 0.052 0.000 2.051 31 E HA -0.240 4.110 4.350 0.000 0.000 0.192 31 E C 2.312 178.931 176.600 0.031 0.000 0.991 31 E CA 1.465 57.955 56.400 0.149 0.000 0.799 31 E CB -0.193 29.749 29.700 0.404 0.000 0.748 31 E HN 0.733 nan 8.360 nan 0.000 0.449 32 Q N 0.016 119.782 119.800 -0.057 0.000 2.124 32 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 32 Q C 2.295 178.218 176.000 -0.128 0.000 0.977 32 Q CA 1.285 56.991 55.803 -0.162 0.000 0.850 32 Q CB 0.083 28.776 28.738 -0.075 0.000 0.901 32 Q HN 0.086 nan 8.270 nan 0.000 0.429 33 S N -0.026 115.597 115.700 -0.128 0.000 2.371 33 S HA -0.083 4.387 4.470 0.000 0.000 0.224 33 S C 2.113 176.747 174.600 0.057 0.000 1.029 33 S CA 0.722 58.819 58.200 -0.173 0.000 0.978 33 S CB -0.096 62.743 63.200 -0.601 0.000 0.833 33 S HN 0.128 nan 8.310 nan 0.000 0.466 34 V N 2.548 122.544 119.914 0.136 0.000 2.252 34 V HA -0.211 3.910 4.120 0.000 0.000 0.249 34 V C 2.204 178.402 176.094 0.174 0.000 1.056 34 V CA 1.731 64.164 62.300 0.222 0.000 1.022 34 V CB -0.746 31.213 31.823 0.228 0.000 0.641 34 V HN 0.422 nan 8.190 nan 0.000 0.445 35 L N 0.049 121.340 121.223 0.113 0.000 2.017 35 L HA -0.068 4.272 4.340 0.000 0.000 0.208 35 L C 2.706 179.573 176.870 -0.004 0.000 1.073 35 L CA 1.784 56.645 54.840 0.035 0.000 0.745 35 L CB -1.315 40.687 42.059 -0.095 0.000 0.894 35 L HN 0.473 nan 8.230 nan 0.000 0.432 36 G N -0.111 108.666 108.800 -0.038 0.000 2.446 36 G HA2 -0.226 3.735 3.960 0.000 0.000 0.217 36 G HA3 -0.226 3.735 3.960 0.000 0.000 0.217 36 G C 1.588 176.494 174.900 0.010 0.000 1.168 36 G CA 0.835 45.908 45.100 -0.044 0.000 0.771 36 G HN 0.492 nan 8.290 nan 0.000 0.551 37 G N 0.689 109.528 108.800 0.065 0.000 2.418 37 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 37 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 37 G C 1.917 176.850 174.900 0.054 0.000 1.158 37 G CA 1.062 46.217 45.100 0.091 0.000 0.771 37 G HN 0.431 nan 8.290 nan 0.000 0.545 38 M N -0.107 119.525 119.600 0.054 0.000 2.117 38 M HA 0.072 4.553 4.480 0.000 0.000 0.262 38 M C 2.493 178.796 176.300 0.006 0.000 1.065 38 M CA 1.051 56.365 55.300 0.022 0.000 1.114 38 M CB -0.383 32.240 32.600 0.038 0.000 1.361 38 M HN 0.113 nan 8.290 nan 0.000 0.408 39 L N -0.214 121.013 121.223 0.006 0.000 2.362 39 L HA -0.130 4.211 4.340 0.000 0.000 0.219 39 L C 1.917 178.792 176.870 0.008 0.000 1.134 39 L CA 0.645 55.485 54.840 0.000 0.000 0.807 39 L CB -0.261 41.790 42.059 -0.014 0.000 0.927 39 L HN 0.355 nan 8.230 nan 0.000 0.447 40 L N -2.421 118.810 121.223 0.012 0.000 2.590 40 L HA 0.161 4.501 4.340 0.000 0.000 0.227 40 L C 0.630 177.513 176.870 0.022 0.000 1.099 40 L CA 0.082 54.932 54.840 0.017 0.000 0.872 40 L CB 0.553 42.623 42.059 0.017 0.000 1.088 40 L HN 0.025 nan 8.230 nan 0.000 0.479 41 S N -0.526 115.188 115.700 0.023 0.000 2.652 41 S HA 0.153 4.623 4.470 0.000 0.000 0.273 41 S C 0.372 174.986 174.600 0.023 0.000 1.172 41 S CA -0.676 57.539 58.200 0.025 0.000 1.009 41 S CB 1.323 64.538 63.200 0.024 0.000 1.094 41 S HN 0.055 nan 8.310 nan 0.000 0.471 42 K N 2.962 123.388 120.400 0.045 0.000 2.155 42 K HA -0.073 4.247 4.320 0.000 0.000 0.203 42 K C 0.697 177.333 176.600 0.059 0.000 1.052 42 K CA 1.613 57.948 56.287 0.079 0.000 0.948 42 K CB -0.193 32.391 32.500 0.139 0.000 0.728 42 K HN 0.677 nan 8.250 nan 0.000 0.448 43 D N 0.404 120.831 120.400 0.044 0.000 2.149 43 D HA -0.126 4.514 4.640 0.000 0.000 0.198 43 D C 1.652 177.946 176.300 -0.011 0.000 0.990 43 D CA 1.367 55.381 54.000 0.024 0.000 0.839 43 D CB 0.037 40.849 40.800 0.021 0.000 0.948 43 D HN 0.324 nan 8.370 nan 0.000 0.460 44 A N 0.094 122.906 122.820 -0.014 0.000 1.930 44 A HA -0.124 4.196 4.320 0.000 0.000 0.217 44 A C 2.211 179.762 177.584 -0.055 0.000 1.175 44 A CA 0.838 52.862 52.037 -0.022 0.000 0.627 44 A CB -0.641 18.363 19.000 0.007 0.000 0.815 44 A HN 0.246 nan 8.150 nan 0.000 0.443 45 I N -0.120 120.378 120.570 -0.121 0.000 2.226 45 I HA -0.295 3.876 4.170 0.000 0.000 0.245 45 I C 2.959 178.890 176.117 -0.311 0.000 1.100 45 I CA 1.104 62.235 61.300 -0.281 0.000 1.374 45 I CB -0.487 37.173 38.000 -0.566 0.000 1.057 45 I HN 0.346 nan 8.210 nan 0.000 0.413 46 A N 0.731 123.417 122.820 -0.223 0.000 1.908 46 A HA -0.246 4.074 4.320 0.000 0.000 0.218 46 A C 1.903 179.457 177.584 -0.050 0.000 1.181 46 A CA 2.232 54.220 52.037 -0.083 0.000 0.627 46 A CB -0.605 18.413 19.000 0.030 0.000 0.818 46 A HN 0.355 nan 8.150 nan 0.000 0.445 47 D N -0.795 119.573 120.400 -0.055 0.000 2.224 47 D HA -0.028 4.612 4.640 0.000 0.000 0.205 47 D C 1.890 178.159 176.300 -0.050 0.000 0.965 47 D CA 0.989 54.952 54.000 -0.061 0.000 0.852 47 D CB -0.088 40.662 40.800 -0.082 0.000 0.947 47 D HN 0.244 nan 8.370 nan 0.000 0.494 48 V N 0.462 120.364 119.914 -0.020 0.000 2.599 48 V HA -0.057 4.063 4.120 0.000 0.000 0.245 48 V C 2.486 178.630 176.094 0.085 0.000 1.046 48 V CA 0.530 62.855 62.300 0.041 0.000 1.065 48 V CB -0.180 31.718 31.823 0.125 0.000 0.703 48 V HN 0.181 nan 8.190 nan 0.000 0.464 49 L N 0.111 121.371 121.223 0.061 0.000 2.129 49 L HA -0.247 4.093 4.340 0.000 0.000 0.212 49 L C 2.597 179.511 176.870 0.073 0.000 1.087 49 L CA 1.801 56.694 54.840 0.087 0.000 0.757 49 L CB -0.414 41.653 42.059 0.013 0.000 0.896 49 L HN 0.452 nan 8.230 nan 0.000 0.434 50 E N 0.423 120.642 120.200 0.031 0.000 2.150 50 E HA -0.193 4.157 4.350 0.000 0.000 0.193 50 E C 1.624 178.230 176.600 0.010 0.000 0.985 50 E CA 0.879 57.288 56.400 0.016 0.000 0.814 50 E CB 0.269 29.964 29.700 -0.009 0.000 0.752 50 E HN 0.463 nan 8.360 nan 0.000 0.466 51 R N -0.236 120.265 120.500 0.001 0.000 2.543 51 R HA 0.276 4.616 4.340 0.000 0.000 0.323 51 R C 0.137 176.420 176.300 -0.029 0.000 1.002 51 R CA -0.081 56.008 56.100 -0.020 0.000 1.106 51 R CB 0.188 30.459 30.300 -0.047 0.000 1.280 51 R HN 0.024 nan 8.270 nan 0.000 0.549 52 L N 1.011 122.236 121.223 0.003 0.000 2.388 52 L HA 0.575 4.915 4.340 0.000 0.000 0.264 52 L C -0.442 176.465 176.870 0.061 0.000 0.998 52 L CA -1.070 53.745 54.840 -0.042 0.000 0.817 52 L CB 2.785 44.739 42.059 -0.176 0.000 1.338 52 L HN -0.047 nan 8.230 nan 0.000 0.414 53 R N 2.170 122.691 120.500 0.034 0.000 2.664 53 R HA 0.412 4.752 4.340 0.000 0.000 0.286 53 R C -2.052 174.339 176.300 0.152 0.000 0.967 53 R CA -1.870 54.315 56.100 0.141 0.000 0.933 53 R CB 2.275 32.637 30.300 0.104 0.000 1.146 53 R HN 0.201 nan 8.270 nan 0.000 0.468 54 P HA -0.101 nan 4.420 nan 0.000 0.217 54 P C 1.011 178.479 177.300 0.280 0.000 1.148 54 P CA 1.429 64.759 63.100 0.384 0.000 0.828 54 P CB -0.002 31.930 31.700 0.385 0.000 0.783 55 G N -0.270 108.637 108.800 0.179 0.000 2.498 55 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 55 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 55 G C 1.034 175.995 174.900 0.103 0.000 1.119 55 G CA 0.561 45.737 45.100 0.127 0.000 0.766 55 G HN 0.193 nan 8.290 nan 0.000 0.552 56 D N -0.175 120.259 120.400 0.057 0.000 2.269 56 D HA 0.036 4.676 4.640 0.000 0.000 0.208 56 D C 0.415 176.646 176.300 -0.114 0.000 0.963 56 D CA 0.088 54.042 54.000 -0.076 0.000 0.864 56 D CB -0.090 40.574 40.800 -0.227 0.000 0.936 56 D HN 0.271 nan 8.370 nan 0.000 0.505 57 F N 0.026 119.971 119.950 -0.008 0.000 2.443 57 F HA 0.082 4.609 4.527 0.000 0.000 0.353 57 F C 1.470 177.331 175.800 0.103 0.000 1.101 57 F CA -0.486 57.547 58.000 0.055 0.000 1.226 57 F CB 0.558 39.596 39.000 0.063 0.000 1.140 57 F HN -0.118 nan 8.300 nan 0.000 0.557 58 Y N 2.735 123.128 120.300 0.155 0.000 2.314 58 Y HA 0.139 4.689 4.550 0.000 0.000 0.294 58 Y C 1.028 176.962 175.900 0.057 0.000 1.119 58 Y CA 0.531 58.677 58.100 0.077 0.000 1.179 58 Y CB 0.283 38.765 38.460 0.036 0.000 1.025 58 Y HN 0.238 nan 8.280 nan 0.000 0.541 59 R N 1.907 122.374 120.500 -0.056 0.000 2.267 59 R HA 0.118 4.458 4.340 0.000 0.000 0.319 59 R C -2.092 174.095 176.300 -0.188 0.000 1.067 59 R CA -1.642 54.284 56.100 -0.290 0.000 0.936 59 R CB 0.313 30.301 30.300 -0.521 0.000 1.006 59 R HN 0.211 nan 8.270 nan 0.000 0.452 60 P HA -0.176 nan 4.420 nan 0.000 0.216 60 P C 1.101 178.345 177.300 -0.092 0.000 1.150 60 P CA 1.456 64.483 63.100 -0.122 0.000 0.837 60 P CB 0.220 31.839 31.700 -0.135 0.000 0.786 61 A N -0.755 121.977 122.820 -0.146 0.000 1.908 61 A HA -0.265 4.056 4.320 0.000 0.000 0.218 61 A C 2.012 179.629 177.584 0.054 0.000 1.181 61 A CA 1.708 53.696 52.037 -0.081 0.000 0.627 61 A CB -1.836 17.062 19.000 -0.171 0.000 0.818 61 A HN 0.314 nan 8.150 nan 0.000 0.445 62 H N -0.774 118.274 119.070 -0.037 0.000 2.357 62 H HA -0.113 4.443 4.556 0.000 0.000 0.301 62 H C 2.402 177.490 175.328 -0.399 0.000 1.082 62 H CA 1.197 57.152 56.048 -0.155 0.000 1.342 62 H CB -0.016 29.738 29.762 -0.015 0.000 1.389 62 H HN 0.632 nan 8.280 nan 0.000 0.511 63 Q N 0.636 120.384 119.800 -0.086 0.000 2.096 63 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 63 Q C 1.932 177.926 176.000 -0.009 0.000 0.982 63 Q CA 1.148 56.924 55.803 -0.045 0.000 0.850 63 Q CB -0.050 28.735 28.738 0.079 0.000 0.901 63 Q HN 0.449 nan 8.270 nan 0.000 0.422 64 N N 0.318 119.014 118.700 -0.007 0.000 2.058 64 N HA -0.125 4.615 4.740 0.000 0.000 0.191 64 N C 1.920 177.427 175.510 -0.004 0.000 1.037 64 N CA 1.152 54.204 53.050 0.003 0.000 0.848 64 N CB -0.472 38.016 38.487 0.002 0.000 1.021 64 N HN 0.040 nan 8.380 nan 0.000 0.422 65 V N 0.596 120.507 119.914 -0.006 0.000 2.295 65 V HA -0.246 3.874 4.120 0.000 0.000 0.246 65 V C 2.034 178.099 176.094 -0.047 0.000 1.049 65 V CA 1.468 63.760 62.300 -0.012 0.000 1.024 65 V CB -0.741 31.092 31.823 0.017 0.000 0.648 65 V HN 0.276 nan 8.190 nan 0.000 0.447 66 Y N 1.342 121.485 120.300 -0.261 0.000 2.128 66 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 66 Y C 2.468 178.309 175.900 -0.098 0.000 1.154 66 Y CA 2.044 59.993 58.100 -0.251 0.000 1.149 66 Y CB -0.434 37.737 38.460 -0.481 0.000 0.976 66 Y HN 0.316 nan 8.280 nan 0.000 0.505 67 D N -0.153 120.222 120.400 -0.041 0.000 2.178 67 D HA -0.184 4.456 4.640 0.000 0.000 0.201 67 D C 2.208 178.455 176.300 -0.088 0.000 0.980 67 D CA 1.354 55.317 54.000 -0.062 0.000 0.842 67 D CB -0.335 40.477 40.800 0.020 0.000 0.948 67 D HN 0.504 nan 8.370 nan 0.000 0.472 68 A N 0.893 123.672 122.820 -0.067 0.000 1.873 68 A HA -0.113 4.207 4.320 0.000 0.000 0.215 68 A C 2.374 179.919 177.584 -0.065 0.000 1.186 68 A CA 0.705 52.714 52.037 -0.048 0.000 0.616 68 A CB -0.647 18.338 19.000 -0.025 0.000 0.823 68 A HN 0.158 nan 8.150 nan 0.000 0.442 69 I N 0.046 120.552 120.570 -0.106 0.000 2.163 69 I HA -0.287 3.883 4.170 0.000 0.000 0.243 69 I C 2.308 178.360 176.117 -0.109 0.000 1.085 69 I CA 1.276 62.509 61.300 -0.111 0.000 1.347 69 I CB -0.359 37.550 38.000 -0.151 0.000 1.044 69 I HN 0.298 nan 8.210 nan 0.000 0.408 70 L N 0.395 121.488 121.223 -0.217 0.000 2.109 70 L HA -0.164 4.176 4.340 0.000 0.000 0.207 70 L C 2.790 179.655 176.870 -0.008 0.000 1.086 70 L CA 1.587 56.342 54.840 -0.141 0.000 0.760 70 L CB -1.630 40.265 42.059 -0.273 0.000 0.910 70 L HN 0.384 nan 8.230 nan 0.000 0.437 71 D N 0.896 121.277 120.400 -0.033 0.000 2.117 71 D HA -0.124 4.517 4.640 0.000 0.000 0.197 71 D C 2.205 178.510 176.300 0.008 0.000 0.987 71 D CA 1.403 55.399 54.000 -0.007 0.000 0.829 71 D CB -0.433 40.359 40.800 -0.013 0.000 0.961 71 D HN 0.270 nan 8.370 nan 0.000 0.460 72 L N -1.513 119.718 121.223 0.014 0.000 2.056 72 L HA -0.033 4.307 4.340 0.000 0.000 0.207 72 L C 2.698 179.596 176.870 0.046 0.000 1.078 72 L CA 1.422 56.276 54.840 0.023 0.000 0.749 72 L CB -0.442 41.631 42.059 0.024 0.000 0.901 72 L HN 0.414 nan 8.230 nan 0.000 0.433 73 Y N 1.031 121.299 120.300 -0.053 0.000 2.224 73 Y HA -0.151 4.399 4.550 0.000 0.000 0.289 73 Y C 2.255 178.133 175.900 -0.036 0.000 1.146 73 Y CA 1.393 59.465 58.100 -0.046 0.000 1.182 73 Y CB -0.431 37.993 38.460 -0.061 0.000 0.983 73 Y HN 0.075 nan 8.280 nan 0.000 0.524 74 G N -0.859 107.948 108.800 0.012 0.000 2.679 74 G HA2 -0.095 3.865 3.960 0.000 0.000 0.212 74 G HA3 -0.095 3.865 3.960 0.000 0.000 0.212 74 G C 1.611 176.460 174.900 -0.085 0.000 1.137 74 G CA 0.746 45.814 45.100 -0.054 0.000 0.787 74 G HN 0.471 nan 8.290 nan 0.000 0.534 75 R N -0.704 119.747 120.500 -0.081 0.000 2.373 75 R HA 0.525 4.865 4.340 0.000 0.000 0.221 75 R C 1.905 178.153 176.300 -0.087 0.000 0.893 75 R CA 1.064 57.124 56.100 -0.067 0.000 1.049 75 R CB -0.581 29.698 30.300 -0.036 0.000 1.119 75 R HN 1.197 nan 8.270 nan 0.000 0.535 76 G N 0.304 109.024 108.800 -0.134 0.000 2.175 76 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 76 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 76 G C -0.073 174.785 174.900 -0.069 0.000 0.982 76 G CA 0.178 45.202 45.100 -0.127 0.000 0.641 76 G HN 0.602 nan 8.290 nan 0.000 0.527 77 E N 2.531 122.706 120.200 -0.042 0.000 2.257 77 E HA 0.335 4.685 4.350 0.000 0.000 0.278 77 E C -2.160 174.448 176.600 0.014 0.000 1.049 77 E CA -1.582 54.811 56.400 -0.012 0.000 0.876 77 E CB 0.840 30.537 29.700 -0.005 0.000 1.035 77 E HN 0.227 nan 8.360 nan 0.000 0.419 78 P HA -0.056 nan 4.420 nan 0.000 0.261 78 P C -1.033 176.291 177.300 0.039 0.000 1.183 78 P CA 0.138 63.261 63.100 0.038 0.000 0.761 78 P CB 0.589 32.304 31.700 0.026 0.000 0.785 79 A N 3.791 126.644 122.820 0.054 0.000 2.341 79 A HA 0.462 4.782 4.320 0.000 0.000 0.326 79 A C 0.229 177.827 177.584 0.024 0.000 1.402 79 A CA -0.426 51.632 52.037 0.035 0.000 0.957 79 A CB -0.061 18.959 19.000 0.034 0.000 1.151 79 A HN 0.585 nan 8.150 nan 0.000 0.533 80 D N 1.452 121.864 120.400 0.019 0.000 2.654 80 D HA 0.558 5.198 4.640 0.000 0.000 0.255 80 D C 1.028 177.336 176.300 0.014 0.000 1.101 80 D CA -0.017 53.993 54.000 0.016 0.000 1.116 80 D CB 1.039 41.850 40.800 0.019 0.000 1.348 80 D HN 0.228 nan 8.370 nan 0.000 0.609 81 A N -0.126 122.704 122.820 0.016 0.000 1.948 81 A HA -0.104 4.216 4.320 0.000 0.000 0.220 81 A C 2.197 179.794 177.584 0.022 0.000 1.177 81 A CA 2.389 54.438 52.037 0.021 0.000 0.636 81 A CB -1.013 18.007 19.000 0.034 0.000 0.815 81 A HN 0.381 nan 8.150 nan 0.000 0.449 82 V N 0.316 120.241 119.914 0.019 0.000 2.270 82 V HA -0.223 3.897 4.120 0.000 0.000 0.245 82 V C 2.954 179.056 176.094 0.014 0.000 1.043 82 V CA 2.411 64.721 62.300 0.016 0.000 1.014 82 V CB -1.779 30.052 31.823 0.013 0.000 0.645 82 V HN 0.796 nan 8.190 nan 0.000 0.447 83 T N -1.418 113.144 114.554 0.013 0.000 2.788 83 T HA -0.141 4.209 4.350 0.000 0.000 0.268 83 T C 1.837 176.543 174.700 0.010 0.000 1.044 83 T CA 1.583 63.689 62.100 0.010 0.000 1.139 83 T CB -0.576 68.299 68.868 0.011 0.000 0.867 83 T HN 0.215 nan 8.240 nan 0.000 0.454 84 V N 2.112 122.032 119.914 0.010 0.000 2.358 84 V HA -0.036 4.085 4.120 0.000 0.000 0.246 84 V C 3.248 179.350 176.094 0.014 0.000 1.047 84 V CA 1.446 63.751 62.300 0.008 0.000 1.035 84 V CB -1.413 30.413 31.823 0.005 0.000 0.658 84 V HN 0.680 nan 8.190 nan 0.000 0.452 85 A N 0.132 122.963 122.820 0.019 0.000 1.908 85 A HA -0.193 4.127 4.320 0.000 0.000 0.218 85 A C 2.416 180.010 177.584 0.016 0.000 1.181 85 A CA 2.322 54.372 52.037 0.023 0.000 0.627 85 A CB -0.776 18.239 19.000 0.025 0.000 0.818 85 A HN 0.580 nan 8.150 nan 0.000 0.445 86 A N -0.646 122.181 122.820 0.012 0.000 1.898 86 A HA -0.097 4.223 4.320 0.000 0.000 0.216 86 A C 1.970 179.558 177.584 0.007 0.000 1.181 86 A CA 2.027 54.069 52.037 0.009 0.000 0.620 86 A CB -0.447 18.557 19.000 0.007 0.000 0.819 86 A HN 0.523 nan 8.150 nan 0.000 0.442 87 E N 0.147 120.350 120.200 0.006 0.000 2.110 87 E HA -0.107 4.244 4.350 0.000 0.000 0.193 87 E C 1.787 178.389 176.600 0.004 0.000 0.988 87 E CA 1.170 57.572 56.400 0.003 0.000 0.804 87 E CB -0.347 29.353 29.700 0.000 0.000 0.745 87 E HN 0.603 nan 8.360 nan 0.000 0.458 88 L N -0.002 121.225 121.223 0.008 0.000 2.109 88 L HA -0.076 4.264 4.340 0.000 0.000 0.207 88 L C 2.105 178.981 176.870 0.009 0.000 1.086 88 L CA 1.308 56.154 54.840 0.010 0.000 0.760 88 L CB -0.275 41.795 42.059 0.018 0.000 0.910 88 L HN 0.155 nan 8.230 nan 0.000 0.437 89 D N 0.142 120.548 120.400 0.010 0.000 2.097 89 D HA -0.223 4.417 4.640 0.000 0.000 0.195 89 D C 2.347 178.650 176.300 0.005 0.000 0.989 89 D CA 0.971 54.976 54.000 0.008 0.000 0.827 89 D CB 0.062 40.867 40.800 0.008 0.000 0.966 89 D HN 0.011 nan 8.370 nan 0.000 0.456 90 R N 0.163 120.665 120.500 0.004 0.000 2.117 90 R HA -0.111 4.229 4.340 0.000 0.000 0.243 90 R C 1.720 178.021 176.300 0.002 0.000 1.143 90 R CA 1.226 57.328 56.100 0.003 0.000 0.968 90 R CB -0.002 30.299 30.300 0.002 0.000 0.863 90 R HN 0.178 nan 8.270 nan 0.000 0.444 91 R N -0.948 119.554 120.500 0.003 0.000 2.310 91 R HA 0.077 4.417 4.340 0.000 0.000 0.202 91 R C 0.817 177.118 176.300 0.001 0.000 0.933 91 R CA 0.561 56.663 56.100 0.002 0.000 1.054 91 R CB 0.444 30.746 30.300 0.002 0.000 0.985 91 R HN 0.481 nan 8.270 nan 0.000 0.489 92 G N 1.352 110.154 108.800 0.002 0.000 2.198 92 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 92 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 92 G C 0.398 175.298 174.900 -0.000 0.000 1.042 92 G CA 0.048 45.148 45.100 0.001 0.000 0.791 92 G HN 0.334 nan 8.290 nan 0.000 0.502 93 L N -1.311 119.913 121.223 0.002 0.000 2.817 93 L HA 0.324 4.664 4.340 0.000 0.000 0.248 93 L C 2.400 179.275 176.870 0.007 0.000 1.133 93 L CA 0.027 54.867 54.840 0.001 0.000 0.935 93 L CB 0.029 42.090 42.059 0.002 0.000 1.266 93 L HN 0.258 nan 8.230 nan 0.000 0.535 94 L N 1.415 122.645 121.223 0.011 0.000 1.989 94 L HA -0.224 4.116 4.340 0.000 0.000 0.211 94 L C 3.066 179.948 176.870 0.020 0.000 1.071 94 L CA 2.635 57.488 54.840 0.021 0.000 0.749 94 L CB -0.673 41.398 42.059 0.020 0.000 0.890 94 L HN 0.237 nan 8.230 nan 0.000 0.431 95 R N -0.100 120.405 120.500 0.010 0.000 2.081 95 R HA -0.146 4.194 4.340 0.000 0.000 0.235 95 R C 2.430 178.725 176.300 -0.009 0.000 1.131 95 R CA 1.771 57.873 56.100 0.004 0.000 0.960 95 R CB -1.430 28.870 30.300 -0.001 0.000 0.856 95 R HN 0.582 nan 8.270 nan 0.000 0.436 96 R N 0.537 121.028 120.500 -0.015 0.000 2.091 96 R HA -0.093 4.247 4.340 0.000 0.000 0.238 96 R C 2.296 178.566 176.300 -0.050 0.000 1.136 96 R CA 1.995 58.075 56.100 -0.033 0.000 0.959 96 R CB -0.526 29.756 30.300 -0.029 0.000 0.856 96 R HN 0.629 nan 8.270 nan 0.000 0.437 97 I N -3.072 117.483 120.570 -0.024 0.000 3.428 97 I HA 0.304 4.474 4.170 0.000 0.000 0.286 97 I C 0.948 177.041 176.117 -0.040 0.000 1.287 97 I CA 1.121 62.408 61.300 -0.022 0.000 1.396 97 I CB 0.700 38.732 38.000 0.054 0.000 1.062 97 I HN 0.257 nan 8.210 nan 0.000 0.471 98 G N -0.302 108.486 108.800 -0.019 0.000 2.154 98 G HA2 0.148 4.109 3.960 0.000 0.000 0.186 98 G HA3 0.148 4.109 3.960 0.000 0.000 0.186 98 G C 0.844 175.804 174.900 0.100 0.000 1.000 98 G CA -0.308 44.797 45.100 0.009 0.000 0.664 98 G HN 1.449 nan 8.290 nan 0.000 0.513 99 G N -0.486 108.365 108.800 0.084 0.000 2.697 99 G HA2 0.220 4.180 3.960 0.000 0.000 0.240 99 G HA3 0.220 4.180 3.960 0.000 0.000 0.240 99 G C 1.390 176.353 174.900 0.105 0.000 1.346 99 G CA 1.536 46.683 45.100 0.079 0.000 0.887 99 G HN 1.877 nan 8.290 nan 0.000 0.569 100 A N -0.108 122.756 122.820 0.074 0.000 1.908 100 A HA 0.097 4.417 4.320 0.000 0.000 0.218 100 A C 0.787 178.430 177.584 0.098 0.000 1.181 100 A CA 3.064 55.144 52.037 0.071 0.000 0.627 100 A CB -1.421 17.602 19.000 0.039 0.000 0.818 100 A HN 0.602 nan 8.150 nan 0.000 0.445 101 P HA -0.177 nan 4.420 nan 0.000 0.216 101 P C 1.387 178.805 177.300 0.196 0.000 1.150 101 P CA 1.216 64.397 63.100 0.135 0.000 0.837 101 P CB -0.157 31.610 31.700 0.112 0.000 0.786 102 Y N 0.029 120.373 120.300 0.074 0.000 2.220 102 Y HA -0.099 4.451 4.550 0.000 0.000 0.291 102 Y C 2.107 178.047 175.900 0.067 0.000 1.129 102 Y CA 1.010 59.152 58.100 0.070 0.000 1.161 102 Y CB -0.662 37.834 38.460 0.061 0.000 0.997 102 Y HN -0.250 nan 8.280 nan 0.000 0.522 103 L N -0.402 120.840 121.223 0.032 0.000 2.081 103 L HA -0.315 4.025 4.340 0.000 0.000 0.212 103 L C 2.382 179.211 176.870 -0.068 0.000 1.080 103 L CA 1.910 56.723 54.840 -0.045 0.000 0.754 103 L CB -0.757 41.322 42.059 0.034 0.000 0.893 103 L HN 0.372 nan 8.230 nan 0.000 0.433 104 H N -0.353 118.666 119.070 -0.085 0.000 2.389 104 H HA -0.128 4.428 4.556 0.000 0.000 0.299 104 H C 2.171 177.431 175.328 -0.113 0.000 1.081 104 H CA 1.964 57.969 56.048 -0.072 0.000 1.345 104 H CB -0.019 29.725 29.762 -0.030 0.000 1.393 104 H HN 0.097 nan 8.280 nan 0.000 0.520 105 T N 1.129 115.528 114.554 -0.257 0.000 2.746 105 T HA -0.114 4.236 4.350 0.000 0.000 0.267 105 T C 2.201 176.676 174.700 -0.376 0.000 1.039 105 T CA 1.390 63.293 62.100 -0.327 0.000 1.142 105 T CB -0.282 68.433 68.868 -0.256 0.000 0.866 105 T HN 0.249 nan 8.240 nan 0.000 0.444 106 L N 0.095 121.050 121.223 -0.447 0.000 2.012 106 L HA -0.106 4.234 4.340 0.000 0.000 0.210 106 L C 2.442 179.176 176.870 -0.226 0.000 1.073 106 L CA 1.371 56.005 54.840 -0.343 0.000 0.748 106 L CB -0.625 41.235 42.059 -0.331 0.000 0.891 106 L HN 0.229 nan 8.230 nan 0.000 0.431 107 I N -0.532 119.911 120.570 -0.212 0.000 2.286 107 I HA -0.252 3.918 4.170 0.000 0.000 0.248 107 I C 2.494 178.507 176.117 -0.174 0.000 1.115 107 I CA 1.221 62.429 61.300 -0.154 0.000 1.392 107 I CB -0.148 37.787 38.000 -0.108 0.000 1.065 107 I HN 0.152 nan 8.210 nan 0.000 0.418 108 S N -0.576 114.959 115.700 -0.274 0.000 2.453 108 S HA -0.116 4.354 4.470 0.000 0.000 0.231 108 S C 1.963 176.473 174.600 -0.149 0.000 1.005 108 S CA 1.515 59.580 58.200 -0.226 0.000 0.949 108 S CB -0.342 62.670 63.200 -0.313 0.000 0.774 108 S HN 0.460 nan 8.310 nan 0.000 0.510 109 T N 1.623 116.082 114.554 -0.157 0.000 2.809 109 T HA 0.073 4.423 4.350 0.000 0.000 0.260 109 T C 0.938 175.563 174.700 -0.126 0.000 1.039 109 T CA 0.399 62.420 62.100 -0.131 0.000 1.141 109 T CB -0.257 68.528 68.868 -0.140 0.000 0.869 109 T HN 0.289 nan 8.240 nan 0.000 0.437 110 V N 4.490 124.335 119.914 -0.115 0.000 2.557 110 V HA 0.038 4.159 4.120 0.000 0.000 0.301 110 V C -1.392 174.678 176.094 -0.040 0.000 1.026 110 V CA -1.243 61.000 62.300 -0.096 0.000 1.137 110 V CB 1.238 33.065 31.823 0.007 0.000 0.917 110 V HN 0.208 nan 8.190 nan 0.000 0.484 111 P HA 0.015 nan 4.420 nan 0.000 0.214 111 P C 0.082 177.440 177.300 0.097 0.000 1.162 111 P CA 1.116 64.236 63.100 0.034 0.000 0.879 111 P CB 0.126 31.862 31.700 0.061 0.000 0.786 112 T N -1.522 113.157 114.554 0.208 0.000 3.011 112 T HA 0.480 4.830 4.350 0.000 0.000 0.303 112 T C 0.680 175.494 174.700 0.189 0.000 0.997 112 T CA -0.221 61.974 62.100 0.159 0.000 1.007 112 T CB 1.853 70.793 68.868 0.120 0.000 1.017 112 T HN -0.108 nan 8.240 nan 0.000 0.443 113 A N 2.525 125.415 122.820 0.115 0.000 1.972 113 A HA 0.176 4.496 4.320 0.000 0.000 0.219 113 A C 2.406 180.024 177.584 0.057 0.000 1.169 113 A CA 1.726 53.822 52.037 0.099 0.000 0.635 113 A CB -0.705 18.331 19.000 0.059 0.000 0.810 113 A HN 0.956 nan 8.150 nan 0.000 0.446 114 A N -0.105 122.738 122.820 0.038 0.000 2.125 114 A HA -0.129 4.192 4.320 0.000 0.000 0.219 114 A C 1.479 179.056 177.584 -0.012 0.000 1.156 114 A CA 1.516 53.562 52.037 0.015 0.000 0.671 114 A CB -0.413 18.600 19.000 0.023 0.000 0.794 114 A HN 0.491 nan 8.150 nan 0.000 0.459 115 N N -0.359 118.301 118.700 -0.066 0.000 2.268 115 N HA 0.264 5.004 4.740 0.000 0.000 0.204 115 N C 1.349 176.540 175.510 -0.531 0.000 1.124 115 N CA 0.712 53.637 53.050 -0.209 0.000 0.838 115 N CB 0.108 38.371 38.487 -0.373 0.000 0.994 115 N HN 0.422 nan 8.380 nan 0.000 0.489 116 A N 0.395 123.068 122.820 -0.244 0.000 1.978 116 A HA -0.048 4.272 4.320 0.000 0.000 0.220 116 A C 2.268 179.777 177.584 -0.125 0.000 1.170 116 A CA 1.830 53.813 52.037 -0.091 0.000 0.636 116 A CB -0.903 18.125 19.000 0.046 0.000 0.810 116 A HN 0.318 nan 8.150 nan 0.000 0.448 117 G N -1.305 107.373 108.800 -0.203 0.000 2.446 117 G HA2 -0.227 3.734 3.960 0.000 0.000 0.217 117 G HA3 -0.227 3.734 3.960 0.000 0.000 0.217 117 G C 1.445 176.165 174.900 -0.299 0.000 1.168 117 G CA 1.232 46.174 45.100 -0.264 0.000 0.771 117 G HN 0.597 nan 8.290 nan 0.000 0.551 118 Y N -0.135 120.019 120.300 -0.244 0.000 2.145 118 Y HA -0.114 4.437 4.550 0.000 0.000 0.286 118 Y C 2.733 178.592 175.900 -0.069 0.000 1.145 118 Y CA 1.570 59.557 58.100 -0.189 0.000 1.148 118 Y CB -0.656 37.654 38.460 -0.250 0.000 0.981 118 Y HN 0.289 nan 8.280 nan 0.000 0.507 119 Y N -0.666 119.717 120.300 0.138 0.000 2.193 119 Y HA -0.317 4.233 4.550 0.000 0.000 0.285 119 Y C 2.605 178.496 175.900 -0.014 0.000 1.166 119 Y CA 0.156 58.286 58.100 0.050 0.000 1.181 119 Y CB -0.614 37.870 38.460 0.040 0.000 0.976 119 Y HN 0.147 nan 8.280 nan 0.000 0.520 120 A N 0.028 122.901 122.820 0.088 0.000 1.902 120 A HA -0.201 4.119 4.320 0.000 0.000 0.217 120 A C 2.348 179.898 177.584 -0.057 0.000 1.181 120 A CA 1.968 53.990 52.037 -0.026 0.000 0.623 120 A CB -0.924 18.050 19.000 -0.042 0.000 0.818 120 A HN 0.409 nan 8.150 nan 0.000 0.443 121 S N 0.112 115.794 115.700 -0.030 0.000 2.382 121 S HA -0.123 4.347 4.470 0.000 0.000 0.228 121 S C 1.770 176.360 174.600 -0.016 0.000 1.027 121 S CA 1.357 59.540 58.200 -0.029 0.000 0.991 121 S CB -0.374 62.818 63.200 -0.014 0.000 0.823 121 S HN 0.479 nan 8.310 nan 0.000 0.469 122 I N 1.567 122.148 120.570 0.019 0.000 2.163 122 I HA -0.109 4.061 4.170 0.000 0.000 0.243 122 I C 2.345 178.435 176.117 -0.044 0.000 1.085 122 I CA 0.970 62.277 61.300 0.010 0.000 1.347 122 I CB -1.751 36.281 38.000 0.053 0.000 1.044 122 I HN 0.148 nan 8.210 nan 0.000 0.408 123 V N 1.520 121.380 119.914 -0.090 0.000 2.287 123 V HA -0.276 3.844 4.120 0.000 0.000 0.248 123 V C 2.880 178.866 176.094 -0.180 0.000 1.053 123 V CA 1.907 64.091 62.300 -0.193 0.000 1.027 123 V CB -1.320 30.261 31.823 -0.403 0.000 0.646 123 V HN 0.470 nan 8.190 nan 0.000 0.447 124 A N 0.756 123.484 122.820 -0.154 0.000 1.908 124 A HA -0.302 4.018 4.320 0.000 0.000 0.218 124 A C 2.276 179.816 177.584 -0.074 0.000 1.181 124 A CA 2.210 54.178 52.037 -0.114 0.000 0.627 124 A CB -0.588 18.360 19.000 -0.087 0.000 0.818 124 A HN 0.808 nan 8.150 nan 0.000 0.445 125 E N -0.683 119.483 120.200 -0.057 0.000 2.051 125 E HA -0.245 4.105 4.350 0.000 0.000 0.192 125 E C 1.724 178.297 176.600 -0.044 0.000 0.991 125 E CA 1.315 57.692 56.400 -0.039 0.000 0.799 125 E CB -0.262 29.423 29.700 -0.025 0.000 0.748 125 E HN 0.282 nan 8.360 nan 0.000 0.449 126 K N 0.853 121.220 120.400 -0.056 0.000 2.103 126 K HA -0.080 4.240 4.320 0.000 0.000 0.207 126 K C 2.227 178.793 176.600 -0.057 0.000 1.048 126 K CA 1.389 57.639 56.287 -0.062 0.000 0.930 126 K CB -0.722 31.736 32.500 -0.070 0.000 0.716 126 K HN 0.337 nan 8.250 nan 0.000 0.444 127 A N 1.307 124.091 122.820 -0.059 0.000 1.902 127 A HA -0.127 4.193 4.320 0.000 0.000 0.217 127 A C 2.392 179.961 177.584 -0.025 0.000 1.181 127 A CA 1.252 53.266 52.037 -0.039 0.000 0.623 127 A CB -0.647 18.318 19.000 -0.058 0.000 0.818 127 A HN 0.193 nan 8.150 nan 0.000 0.443 128 L N -0.684 120.522 121.223 -0.029 0.000 2.017 128 L HA -0.204 4.136 4.340 0.000 0.000 0.208 128 L C 2.611 179.470 176.870 -0.019 0.000 1.073 128 L CA 1.258 56.087 54.840 -0.018 0.000 0.745 128 L CB -0.495 41.554 42.059 -0.017 0.000 0.894 128 L HN 0.397 nan 8.230 nan 0.000 0.432 129 L N -0.908 120.299 121.223 -0.028 0.000 2.046 129 L HA -0.230 4.110 4.340 0.000 0.000 0.208 129 L C 2.830 179.680 176.870 -0.034 0.000 1.077 129 L CA 1.256 56.077 54.840 -0.032 0.000 0.747 129 L CB -0.516 41.519 42.059 -0.041 0.000 0.896 129 L HN 0.218 nan 8.230 nan 0.000 0.432 130 R N -0.194 120.284 120.500 -0.035 0.000 2.096 130 R HA -0.126 4.214 4.340 0.000 0.000 0.235 130 R C 2.430 178.724 176.300 -0.009 0.000 1.127 130 R CA 1.163 57.248 56.100 -0.026 0.000 0.968 130 R CB -0.207 30.088 30.300 -0.008 0.000 0.861 130 R HN 0.355 nan 8.270 nan 0.000 0.440 131 R N 0.409 120.905 120.500 -0.006 0.000 2.120 131 R HA -0.071 4.269 4.340 0.000 0.000 0.234 131 R C 2.315 178.606 176.300 -0.015 0.000 1.123 131 R CA 0.985 57.083 56.100 -0.003 0.000 0.975 131 R CB -0.255 30.046 30.300 0.001 0.000 0.866 131 R HN 0.205 nan 8.270 nan 0.000 0.446 132 L N 0.017 121.229 121.223 -0.019 0.000 2.046 132 L HA -0.186 4.154 4.340 0.000 0.000 0.208 132 L C 2.314 179.164 176.870 -0.033 0.000 1.077 132 L CA 1.075 55.900 54.840 -0.026 0.000 0.747 132 L CB -0.407 41.639 42.059 -0.023 0.000 0.896 132 L HN 0.047 nan 8.230 nan 0.000 0.432 133 V N 0.238 120.134 119.914 -0.030 0.000 2.287 133 V HA -0.305 3.815 4.120 0.000 0.000 0.248 133 V C 3.007 179.081 176.094 -0.034 0.000 1.053 133 V CA 2.373 64.654 62.300 -0.031 0.000 1.027 133 V CB -1.104 30.702 31.823 -0.029 0.000 0.646 133 V HN 0.639 nan 8.190 nan 0.000 0.447 134 E N -0.010 120.174 120.200 -0.027 0.000 2.072 134 E HA -0.147 4.203 4.350 0.000 0.000 0.191 134 E C 2.225 178.790 176.600 -0.058 0.000 0.985 134 E CA 1.683 58.065 56.400 -0.031 0.000 0.801 134 E CB -0.871 28.822 29.700 -0.012 0.000 0.750 134 E HN 0.694 nan 8.360 nan 0.000 0.452 135 A N 0.919 123.704 122.820 -0.057 0.000 1.877 135 A HA 0.209 4.530 4.320 0.000 0.000 0.216 135 A C 2.881 180.398 177.584 -0.112 0.000 1.186 135 A CA 2.057 54.045 52.037 -0.081 0.000 0.620 135 A CB -1.095 17.868 19.000 -0.062 0.000 0.822 135 A HN 0.671 nan 8.150 nan 0.000 0.443 136 G N -0.944 107.805 108.800 -0.085 0.000 2.446 136 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 136 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 136 G C 1.587 176.429 174.900 -0.097 0.000 1.168 136 G CA 1.738 46.788 45.100 -0.084 0.000 0.771 136 G HN 0.427 nan 8.290 nan 0.000 0.551 137 T N 0.926 115.428 114.554 -0.085 0.000 2.720 137 T HA -0.082 4.268 4.350 0.000 0.000 0.268 137 T C 2.854 177.467 174.700 -0.146 0.000 1.037 137 T CA 2.382 64.433 62.100 -0.082 0.000 1.144 137 T CB -0.338 68.497 68.868 -0.056 0.000 0.864 137 T HN 0.517 nan 8.240 nan 0.000 0.444 138 R N 0.897 121.264 120.500 -0.222 0.000 2.081 138 R HA -0.001 4.339 4.340 0.000 0.000 0.235 138 R C 2.657 178.536 176.300 -0.702 0.000 1.131 138 R CA 1.700 57.534 56.100 -0.444 0.000 0.960 138 R CB -1.590 28.451 30.300 -0.433 0.000 0.856 138 R HN 0.415 nan 8.270 nan 0.000 0.436 139 V N 0.705 120.355 119.914 -0.440 0.000 2.332 139 V HA -0.249 3.871 4.120 0.000 0.000 0.248 139 V C 2.608 178.601 176.094 -0.168 0.000 1.055 139 V CA 1.981 64.114 62.300 -0.279 0.000 1.038 139 V CB -0.443 31.297 31.823 -0.139 0.000 0.651 139 V HN 0.427 nan 8.190 nan 0.000 0.450 140 V N -0.453 119.381 119.914 -0.133 0.000 2.332 140 V HA -0.355 3.765 4.120 0.000 0.000 0.248 140 V C 2.463 178.569 176.094 0.020 0.000 1.055 140 V CA 2.202 64.465 62.300 -0.062 0.000 1.038 140 V CB -0.730 31.101 31.823 0.013 0.000 0.651 140 V HN 0.603 nan 8.190 nan 0.000 0.450 141 Q N -1.443 118.349 119.800 -0.012 0.000 2.119 141 Q HA -0.179 4.161 4.340 0.000 0.000 0.201 141 Q C 2.202 178.305 176.000 0.172 0.000 0.972 141 Q CA 1.923 57.775 55.803 0.080 0.000 0.847 141 Q CB -0.242 28.486 28.738 -0.016 0.000 0.903 141 Q HN 0.748 nan 8.270 nan 0.000 0.433 142 Y N -0.355 119.958 120.300 0.022 0.000 2.181 142 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 142 Y C 2.550 178.435 175.900 -0.025 0.000 1.146 142 Y CA 0.239 58.339 58.100 -0.001 0.000 1.164 142 Y CB -0.320 38.127 38.460 -0.021 0.000 0.982 142 Y HN 0.256 nan 8.280 nan 0.000 0.515 143 G N -0.543 108.301 108.800 0.072 0.000 2.440 143 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 143 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 143 G C 1.193 176.006 174.900 -0.144 0.000 1.154 143 G CA 0.942 45.984 45.100 -0.098 0.000 0.767 143 G HN 0.448 nan 8.290 nan 0.000 0.552 144 Y N 0.848 121.177 120.300 0.049 0.000 2.314 144 Y HA 0.139 4.689 4.550 0.000 0.000 0.293 144 Y C 3.094 179.019 175.900 0.042 0.000 1.129 144 Y CA 0.449 58.570 58.100 0.035 0.000 1.201 144 Y CB 0.075 38.549 38.460 0.023 0.000 0.999 144 Y HN 0.280 nan 8.280 nan 0.000 0.541 145 A N 0.160 123.098 122.820 0.197 0.000 1.873 145 A HA -0.081 4.240 4.320 0.000 0.000 0.215 145 A C 2.509 180.142 177.584 0.082 0.000 1.186 145 A CA 1.578 53.695 52.037 0.134 0.000 0.616 145 A CB -1.453 17.631 19.000 0.141 0.000 0.823 145 A HN 0.447 nan 8.150 nan 0.000 0.442 146 G N -0.343 108.494 108.800 0.062 0.000 2.450 146 G HA2 -0.018 3.942 3.960 0.000 0.000 0.220 146 G HA3 -0.018 3.942 3.960 0.000 0.000 0.220 146 G C 1.579 176.497 174.900 0.030 0.000 1.130 146 G CA 1.304 46.420 45.100 0.027 0.000 0.760 146 G HN 0.864 nan 8.290 nan 0.000 0.557 147 A N -0.370 122.478 122.820 0.048 0.000 2.216 147 A HA 0.260 4.580 4.320 0.000 0.000 0.214 147 A C 1.187 178.807 177.584 0.060 0.000 1.160 147 A CA 1.014 53.084 52.037 0.056 0.000 0.725 147 A CB -0.043 19.011 19.000 0.091 0.000 0.784 147 A HN 0.407 nan 8.150 nan 0.000 0.472 153 A N -0.114 122.694 122.820 -0.021 0.000 1.897 153 A HA -0.039 4.281 4.320 0.000 0.000 0.215 153 A C 1.841 179.406 177.584 -0.031 0.000 1.181 153 A CA 1.950 53.976 52.037 -0.019 0.000 0.620 153 A CB -0.257 18.735 19.000 -0.013 0.000 0.821 153 A HN 0.621 nan 8.150 nan 0.000 0.443 154 E N -0.018 120.154 120.200 -0.046 0.000 2.106 154 E HA -0.095 4.255 4.350 0.000 0.000 0.192 154 E C 2.226 178.755 176.600 -0.117 0.000 0.984 154 E CA 1.184 57.541 56.400 -0.072 0.000 0.806 154 E CB -0.486 29.169 29.700 -0.075 0.000 0.750 154 E HN 0.376 nan 8.360 nan 0.000 0.458 155 V N 1.007 120.855 119.914 -0.111 0.000 2.261 155 V HA -0.223 3.897 4.120 0.000 0.000 0.246 155 V C 2.584 178.633 176.094 -0.076 0.000 1.047 155 V CA 1.383 63.601 62.300 -0.137 0.000 1.015 155 V CB -0.557 31.229 31.823 -0.061 0.000 0.642 155 V HN 0.062 nan 8.190 nan 0.000 0.446 156 V N 0.669 120.564 119.914 -0.032 0.000 2.343 156 V HA -0.286 3.834 4.120 0.000 0.000 0.247 156 V C 2.625 178.718 176.094 -0.001 0.000 1.051 156 V CA 2.541 64.839 62.300 -0.004 0.000 1.036 156 V CB -1.269 30.554 31.823 0.000 0.000 0.654 156 V HN 0.800 nan 8.190 nan 0.000 0.451 157 D N -0.166 120.226 120.400 -0.014 0.000 2.117 157 D HA -0.218 4.422 4.640 0.000 0.000 0.197 157 D C 2.342 178.637 176.300 -0.009 0.000 0.987 157 D CA 2.242 56.242 54.000 0.001 0.000 0.829 157 D CB -0.510 40.287 40.800 -0.005 0.000 0.961 157 D HN 0.514 nan 8.370 nan 0.000 0.460 158 R N 0.237 120.696 120.500 -0.069 0.000 2.081 158 R HA 0.363 4.703 4.340 0.000 0.000 0.235 158 R C 2.862 179.218 176.300 0.093 0.000 1.131 158 R CA 2.009 58.058 56.100 -0.086 0.000 0.960 158 R CB -1.385 28.686 30.300 -0.383 0.000 0.856 158 R HN 0.819 nan 8.270 nan 0.000 0.436 159 A N 0.681 123.592 122.820 0.153 0.000 1.940 159 A HA -0.250 4.070 4.320 0.000 0.000 0.219 159 A C 2.320 179.894 177.584 -0.018 0.000 1.176 159 A CA 1.715 53.886 52.037 0.222 0.000 0.631 159 A CB -0.336 18.768 19.000 0.173 0.000 0.814 159 A HN 0.710 nan 8.150 nan 0.000 0.446 160 Q N -0.978 118.775 119.800 -0.079 0.000 2.187 160 Q HA 0.048 4.389 4.340 0.000 0.000 0.199 160 Q C 2.431 178.286 176.000 -0.241 0.000 0.957 160 Q CA 0.916 56.544 55.803 -0.291 0.000 0.857 160 Q CB -0.319 28.386 28.738 -0.055 0.000 0.929 160 Q HN 0.685 nan 8.270 nan 0.000 0.453 161 A N 1.246 124.058 122.820 -0.014 0.000 1.883 161 A HA -0.286 4.035 4.320 0.000 0.000 0.217 161 A C 1.936 179.528 177.584 0.014 0.000 1.186 161 A CA 1.852 53.919 52.037 0.050 0.000 0.624 161 A CB -0.566 18.470 19.000 0.060 0.000 0.822 161 A HN 0.313 nan 8.150 nan 0.000 0.444 162 E N -0.132 120.076 120.200 0.013 0.000 2.097 162 E HA -0.180 4.170 4.350 0.000 0.000 0.196 162 E C 1.736 178.297 176.600 -0.065 0.000 1.000 162 E CA 1.710 58.113 56.400 0.004 0.000 0.804 162 E CB -0.166 29.552 29.700 0.030 0.000 0.740 162 E HN 0.553 nan 8.360 nan 0.000 0.454 163 I N -0.412 120.047 120.570 -0.186 0.000 2.480 163 I HA -0.169 4.002 4.170 0.000 0.000 0.251 163 I C 1.692 177.737 176.117 -0.120 0.000 1.124 163 I CA 1.008 62.179 61.300 -0.215 0.000 1.444 163 I CB -1.018 36.783 38.000 -0.331 0.000 1.098 163 I HN 0.230 nan 8.210 nan 0.000 0.428 164 Y N 1.875 122.188 120.300 0.021 0.000 2.516 164 Y HA -0.040 4.510 4.550 0.000 0.000 0.291 164 Y C 1.787 177.697 175.900 0.016 0.000 1.131 164 Y CA 0.069 58.178 58.100 0.016 0.000 1.281 164 Y CB -0.751 37.718 38.460 0.016 0.000 1.013 164 Y HN 0.232 nan 8.280 nan 0.000 0.554 165 D N 0.000 120.475 120.400 0.125 0.000 6.856 165 D HA 0.000 4.640 4.640 0.000 0.000 0.175 165 D CA 0.000 54.050 54.000 0.084 0.000 0.868 165 D CB 0.000 40.835 40.800 0.059 0.000 0.688 165 D HN 0.000 nan 8.370 nan 0.000 0.683