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 2gid_1_H DATA FIRST_RESID 59 DATA SEQUENCE PSLAQQRARR AQLPPAFDVV HWNDEDISRG HLLRVLHRDT FVVLDYHRQA DATA SEQUENCE RXLTEEGNKA ERVVSVXLPA VYTARFLAVL EGRSEKVEVH SRYTNATFTP DATA SEQUENCE NPAAPYTFTL KCTSTRPXXX XXXXXXXXXD ETFEWTVEFD VAESLXLQRF DATA SEQUENCE LTQALHYNTG FAR 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 59 P HA 0.000 nan 4.420 nan 0.000 0.216 59 P C 0.000 177.301 177.300 0.002 0.000 1.155 59 P CA 0.000 63.101 63.100 0.002 0.000 0.800 59 P CB 0.000 31.701 31.700 0.001 0.000 0.726 60 S N 0.460 116.161 115.700 0.002 0.000 2.288 60 S HA 0.208 4.678 4.470 0.000 0.000 0.191 60 S C 1.552 176.153 174.600 0.002 0.000 1.028 60 S CA 0.755 58.955 58.200 0.001 0.000 1.030 60 S CB -0.333 62.867 63.200 0.001 0.000 0.932 60 S HN 0.085 nan 8.310 nan 0.000 0.463 61 L N 1.191 122.416 121.223 0.003 0.000 2.529 61 L HA 0.243 4.583 4.340 0.000 0.000 0.223 61 L C 2.245 179.118 176.870 0.005 0.000 1.113 61 L CA 0.297 55.139 54.840 0.004 0.000 0.861 61 L CB -0.380 41.681 42.059 0.004 0.000 1.012 61 L HN 0.337 nan 8.230 nan 0.000 0.461 62 A N -0.617 122.206 122.820 0.004 0.000 2.119 62 A HA -0.161 4.159 4.320 0.000 0.000 0.217 62 A C 2.147 179.734 177.584 0.005 0.000 1.153 62 A CA 1.063 53.103 52.037 0.005 0.000 0.692 62 A CB -0.151 18.851 19.000 0.004 0.000 0.799 62 A HN 0.364 nan 8.150 nan 0.000 0.458 63 Q N -0.793 119.010 119.800 0.005 0.000 2.247 63 Q HA 0.017 4.357 4.340 0.000 0.000 0.211 63 Q C 1.702 177.706 176.000 0.005 0.000 0.861 63 Q CA 0.268 56.074 55.803 0.005 0.000 0.949 63 Q CB 0.086 28.826 28.738 0.004 0.000 1.115 63 Q HN 0.759 nan 8.270 nan 0.000 0.507 64 Q N 0.730 120.534 119.800 0.006 0.000 2.311 64 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 64 Q C 0.860 176.865 176.000 0.009 0.000 0.954 64 Q CA 0.940 56.747 55.803 0.007 0.000 0.885 64 Q CB 0.263 29.005 28.738 0.007 0.000 0.963 64 Q HN 0.217 nan 8.270 nan 0.000 0.471 65 R N 0.108 120.613 120.500 0.009 0.000 2.127 65 R HA 0.164 4.504 4.340 0.000 0.000 0.217 65 R C 2.274 178.580 176.300 0.010 0.000 1.074 65 R CA 1.142 57.248 56.100 0.010 0.000 0.991 65 R CB -0.610 29.695 30.300 0.010 0.000 0.895 65 R HN 0.289 nan 8.270 nan 0.000 0.450 66 A N 0.968 123.793 122.820 0.008 0.000 2.067 66 A HA -0.107 4.213 4.320 0.000 0.000 0.219 66 A C 1.783 179.372 177.584 0.008 0.000 1.158 66 A CA 0.965 53.007 52.037 0.008 0.000 0.661 66 A CB -0.256 18.748 19.000 0.006 0.000 0.801 66 A HN 0.061 nan 8.150 nan 0.000 0.452 67 R N -0.413 120.092 120.500 0.008 0.000 2.080 67 R HA -0.078 4.262 4.340 0.000 0.000 0.236 67 R C 1.967 178.273 176.300 0.011 0.000 1.137 67 R CA 1.205 57.310 56.100 0.009 0.000 0.943 67 R CB -0.486 29.820 30.300 0.009 0.000 0.846 67 R HN 0.322 nan 8.270 nan 0.000 0.431 68 R N 0.603 121.111 120.500 0.012 0.000 2.285 68 R HA 0.015 4.355 4.340 0.000 0.000 0.213 68 R C 0.987 177.294 176.300 0.011 0.000 1.068 68 R CA 0.584 56.693 56.100 0.014 0.000 1.004 68 R CB -0.362 29.948 30.300 0.015 0.000 0.873 68 R HN 0.135 nan 8.270 nan 0.000 0.467 69 A N 0.570 123.395 122.820 0.009 0.000 2.426 69 A HA 0.041 4.361 4.320 0.000 0.000 0.247 69 A C 0.824 178.413 177.584 0.008 0.000 1.389 69 A CA 0.366 52.407 52.037 0.008 0.000 1.129 69 A CB 0.052 19.058 19.000 0.008 0.000 0.928 69 A HN 0.219 nan 8.150 nan 0.000 0.557 70 Q N -2.429 117.376 119.800 0.009 0.000 1.288 70 Q HA 0.175 4.515 4.340 0.000 0.000 0.128 70 Q C -0.549 175.458 176.000 0.012 0.000 0.693 70 Q CA -0.018 55.790 55.803 0.009 0.000 0.614 70 Q CB -0.402 28.340 28.738 0.007 0.000 1.089 70 Q HN 0.474 nan 8.270 nan 0.000 0.323 71 L N 2.207 123.439 121.223 0.015 0.000 2.416 71 L HA 0.724 5.064 4.340 0.000 0.000 0.262 71 L C -2.192 174.697 176.870 0.032 0.000 1.093 71 L CA -1.735 53.118 54.840 0.022 0.000 0.801 71 L CB 0.758 42.831 42.059 0.023 0.000 1.191 71 L HN 0.014 nan 8.230 nan 0.000 0.459 72 P HA 0.450 nan 4.420 nan 0.000 0.290 72 P C -2.829 174.535 177.300 0.107 0.000 1.283 72 P CA -1.947 61.201 63.100 0.080 0.000 0.869 72 P CB 0.850 32.604 31.700 0.091 0.000 1.100 73 P HA 0.478 nan 4.420 nan 0.000 0.276 73 P C -1.076 176.452 177.300 0.381 0.000 1.235 73 P CA 0.051 63.258 63.100 0.178 0.000 0.772 73 P CB 0.480 32.203 31.700 0.039 0.000 0.871 74 A N 3.202 126.234 122.820 0.353 0.000 2.560 74 A HA 0.557 4.877 4.320 0.000 0.000 0.300 74 A C -1.200 176.479 177.584 0.159 0.000 1.062 74 A CA -0.689 51.502 52.037 0.257 0.000 0.767 74 A CB 0.357 19.393 19.000 0.061 0.000 1.288 74 A HN 0.472 nan 8.150 nan 0.000 0.396 75 F N 0.634 120.577 119.950 -0.011 0.000 2.425 75 F HA 0.864 5.391 4.527 0.000 0.000 0.331 75 F C -0.545 175.189 175.800 -0.110 0.000 1.085 75 F CA -0.872 57.109 58.000 -0.032 0.000 1.028 75 F CB 1.009 40.012 39.000 0.005 0.000 1.177 75 F HN 0.397 nan 8.300 nan 0.000 0.487 76 D N 1.623 121.994 120.400 -0.048 0.000 2.181 76 D HA 0.481 5.121 4.640 0.000 0.000 0.248 76 D C -0.725 175.509 176.300 -0.110 0.000 1.020 76 D CA -0.485 53.384 54.000 -0.218 0.000 0.891 76 D CB 2.154 42.837 40.800 -0.194 0.000 1.187 76 D HN 0.471 nan 8.370 nan 0.000 0.443 77 V N 2.175 121.933 119.914 -0.259 0.000 2.205 77 V HA 0.140 4.260 4.120 0.000 0.000 0.263 77 V C 0.155 175.948 176.094 -0.503 0.000 1.138 77 V CA -0.664 61.472 62.300 -0.272 0.000 1.059 77 V CB 0.403 32.054 31.823 -0.287 0.000 1.232 77 V HN 0.359 nan 8.190 nan 0.000 0.469 78 V N 2.422 121.982 119.914 -0.590 0.000 3.083 78 V HA 0.018 4.138 4.120 0.000 0.000 0.303 78 V C 0.884 176.375 176.094 -1.005 0.000 1.151 78 V CA 0.772 62.529 62.300 -0.904 0.000 1.275 78 V CB -0.019 31.360 31.823 -0.740 0.000 0.950 78 V HN 0.842 nan 8.190 nan 0.000 0.506 79 H N 1.367 119.844 119.070 -0.987 0.000 3.757 79 H HA 0.110 4.666 4.556 0.000 0.000 0.214 79 H C -0.153 174.908 175.328 -0.445 0.000 1.275 79 H CA -0.783 54.876 56.048 -0.649 0.000 1.205 79 H CB -0.261 29.019 29.762 -0.804 0.000 2.906 79 H HN 0.739 nan 8.280 nan 0.000 0.550 80 W N 1.331 122.594 121.300 -0.061 0.000 1.718 80 W HA 0.084 4.744 4.660 0.000 0.000 0.341 80 W C 1.015 177.542 176.519 0.013 0.000 1.432 80 W CA 0.030 57.359 57.345 -0.027 0.000 1.578 80 W CB 0.316 29.753 29.460 -0.038 0.000 1.410 80 W HN 0.314 nan 8.180 nan 0.000 0.729 81 N N -0.100 118.785 118.700 0.307 0.000 3.211 81 N HA -0.028 4.712 4.740 0.000 0.000 0.183 81 N C -0.819 174.769 175.510 0.130 0.000 1.447 81 N CA -0.178 52.981 53.050 0.180 0.000 0.840 81 N CB -0.139 38.445 38.487 0.162 0.000 1.611 81 N HN 0.295 nan 8.380 nan 0.000 0.610 82 D N 0.856 121.318 120.400 0.103 0.000 2.420 82 D HA -0.135 4.505 4.640 0.000 0.000 0.233 82 D C 1.368 177.695 176.300 0.047 0.000 1.017 82 D CA 0.887 54.919 54.000 0.054 0.000 0.951 82 D CB 0.362 41.179 40.800 0.028 0.000 0.877 82 D HN 0.638 nan 8.370 nan 0.000 0.528 83 E N 0.149 120.384 120.200 0.058 0.000 2.431 83 E HA -0.016 4.334 4.350 0.000 0.000 0.200 83 E C -0.326 176.303 176.600 0.048 0.000 0.995 83 E CA 0.213 56.641 56.400 0.047 0.000 0.915 83 E CB 0.569 30.298 29.700 0.048 0.000 0.930 83 E HN -0.011 nan 8.360 nan 0.000 0.496 84 D N -0.333 120.104 120.400 0.062 0.000 3.361 84 D HA 0.066 4.706 4.640 0.000 0.000 0.246 84 D C 0.534 176.883 176.300 0.082 0.000 1.395 84 D CA -0.170 53.868 54.000 0.063 0.000 0.839 84 D CB -0.274 40.562 40.800 0.060 0.000 1.469 84 D HN -0.015 nan 8.370 nan 0.000 0.636 85 I N 0.552 121.169 120.570 0.077 0.000 2.285 85 I HA -0.369 3.801 4.170 0.000 0.000 0.254 85 I C 2.434 178.622 176.117 0.118 0.000 1.093 85 I CA 1.954 63.311 61.300 0.095 0.000 1.368 85 I CB -1.714 36.322 38.000 0.061 0.000 1.054 85 I HN 0.463 nan 8.210 nan 0.000 0.435 86 S N 1.624 117.385 115.700 0.101 0.000 2.372 86 S HA -0.237 4.233 4.470 0.000 0.000 0.227 86 S C 1.849 176.535 174.600 0.143 0.000 1.044 86 S CA 1.246 59.513 58.200 0.111 0.000 1.050 86 S CB -0.669 62.583 63.200 0.087 0.000 0.901 86 S HN 0.541 nan 8.310 nan 0.000 0.447 87 R N 1.963 122.547 120.500 0.141 0.000 2.335 87 R HA 0.229 4.569 4.340 0.000 0.000 0.223 87 R C 0.811 177.272 176.300 0.269 0.000 0.940 87 R CA 0.278 56.479 56.100 0.168 0.000 1.086 87 R CB -0.231 30.144 30.300 0.126 0.000 1.073 87 R HN 0.488 nan 8.270 nan 0.000 0.504 88 G N 1.976 110.934 108.800 0.263 0.000 2.333 88 G HA2 0.181 4.141 3.960 0.000 0.000 0.290 88 G HA3 0.181 4.141 3.960 0.000 0.000 0.290 88 G C -0.516 174.603 174.900 0.365 0.000 1.150 88 G CA -0.266 45.024 45.100 0.316 0.000 0.895 88 G HN 0.309 nan 8.290 nan 0.000 0.444 89 H N 1.947 121.071 119.070 0.090 0.000 2.851 89 H HA 0.602 5.158 4.556 0.000 0.000 0.372 89 H C -1.700 173.413 175.328 -0.359 0.000 1.158 89 H CA -1.111 54.881 56.048 -0.094 0.000 1.159 89 H CB 1.819 31.508 29.762 -0.122 0.000 1.757 89 H HN 0.412 nan 8.280 nan 0.000 0.546 90 L N 2.180 123.144 121.223 -0.431 0.000 2.299 90 L HA 0.688 5.028 4.340 0.000 0.000 0.268 90 L C -1.325 175.297 176.870 -0.414 0.000 1.012 90 L CA -1.007 53.445 54.840 -0.646 0.000 0.816 90 L CB 1.816 43.570 42.059 -0.509 0.000 1.355 90 L HN 0.715 nan 8.230 nan 0.000 0.457 91 L N 1.710 122.702 121.223 -0.386 0.000 2.847 91 L HA 0.427 4.767 4.340 0.000 0.000 0.261 91 L C -1.279 175.418 176.870 -0.289 0.000 0.926 91 L CA -0.181 54.528 54.840 -0.219 0.000 1.010 91 L CB 1.500 43.508 42.059 -0.085 0.000 1.538 91 L HN 0.694 nan 8.230 nan 0.000 0.465 92 R N 2.809 123.176 120.500 -0.222 0.000 2.540 92 R HA 0.922 5.262 4.340 0.000 0.000 0.287 92 R C -1.221 174.892 176.300 -0.312 0.000 0.980 92 R CA -0.807 55.122 56.100 -0.284 0.000 0.966 92 R CB 2.141 32.338 30.300 -0.173 0.000 1.106 92 R HN 0.437 nan 8.270 nan 0.000 0.480 93 V N 5.053 124.651 119.914 -0.527 0.000 2.443 93 V HA 0.285 4.405 4.120 0.000 0.000 0.272 93 V C -0.447 175.336 176.094 -0.518 0.000 1.002 93 V CA -0.734 61.208 62.300 -0.597 0.000 0.840 93 V CB 0.672 31.867 31.823 -1.046 0.000 1.042 93 V HN 0.565 nan 8.190 nan 0.000 0.446 94 L N 0.056 121.214 121.223 -0.108 0.000 2.286 94 L HA 0.779 5.119 4.340 0.000 0.000 0.265 94 L C -0.421 176.687 176.870 0.396 0.000 1.012 94 L CA -0.740 54.221 54.840 0.202 0.000 0.818 94 L CB 2.252 44.394 42.059 0.138 0.000 1.337 94 L HN 0.516 nan 8.230 nan 0.000 0.438 95 H N 1.149 120.428 119.070 0.349 0.000 2.479 95 H HA 0.607 5.163 4.556 0.000 0.000 0.335 95 H C -1.258 174.168 175.328 0.163 0.000 1.142 95 H CA -0.827 55.376 56.048 0.257 0.000 1.234 95 H CB 1.679 31.539 29.762 0.165 0.000 1.503 95 H HN 0.613 nan 8.280 nan 0.000 0.510 96 R N 2.846 123.259 120.500 -0.145 0.000 2.678 96 R HA 0.045 4.385 4.340 0.000 0.000 0.267 96 R C -1.318 174.920 176.300 -0.102 0.000 1.173 96 R CA -0.548 55.498 56.100 -0.091 0.000 1.061 96 R CB 0.957 31.241 30.300 -0.026 0.000 1.262 96 R HN 0.883 nan 8.270 nan 0.000 0.427 97 D N 2.276 122.624 120.400 -0.087 0.000 2.720 97 D HA -0.290 4.350 4.640 0.000 0.000 0.229 97 D C 0.741 177.099 176.300 0.096 0.000 1.198 97 D CA 2.100 56.100 54.000 0.001 0.000 0.639 97 D CB -0.389 40.419 40.800 0.014 0.000 1.003 97 D HN 0.959 nan 8.370 nan 0.000 0.411 98 T N -5.951 108.556 114.554 -0.078 0.000 10.301 98 T HA -0.353 3.997 4.350 0.000 0.000 0.350 98 T C 0.780 175.487 174.700 0.013 0.000 1.876 98 T CA 0.854 62.949 62.100 -0.009 0.000 3.071 98 T CB -1.849 67.069 68.868 0.082 0.000 2.143 98 T HN 0.312 nan 8.240 nan 0.000 0.724 99 F N 1.973 121.863 119.950 -0.099 0.000 2.373 99 F HA 0.485 5.012 4.527 0.000 0.000 0.285 99 F C 1.200 177.053 175.800 0.089 0.000 1.256 99 F CA 0.605 58.616 58.000 0.019 0.000 1.297 99 F CB 0.303 39.319 39.000 0.026 0.000 1.400 99 F HN 0.258 nan 8.300 nan 0.000 0.505 100 V N 1.068 121.203 119.914 0.369 0.000 2.735 100 V HA 0.161 4.282 4.120 0.000 0.000 0.276 100 V C -0.826 175.407 176.094 0.231 0.000 1.083 100 V CA -0.782 61.703 62.300 0.309 0.000 0.923 100 V CB 0.958 32.948 31.823 0.279 0.000 1.053 100 V HN 0.437 nan 8.190 nan 0.000 0.471 101 V N 5.441 125.465 119.914 0.184 0.000 2.743 101 V HA 0.447 4.567 4.120 0.000 0.000 0.301 101 V C 0.423 176.559 176.094 0.069 0.000 1.057 101 V CA -0.394 61.985 62.300 0.132 0.000 1.006 101 V CB 2.058 33.941 31.823 0.100 0.000 1.024 101 V HN 0.725 nan 8.190 nan 0.000 0.473 102 L N 2.152 123.439 121.223 0.106 0.000 3.100 102 L HA 0.331 4.671 4.340 0.000 0.000 0.259 102 L C -0.164 176.794 176.870 0.147 0.000 1.316 102 L CA -0.500 54.416 54.840 0.126 0.000 0.992 102 L CB 0.238 42.433 42.059 0.227 0.000 1.390 102 L HN 0.611 nan 8.230 nan 0.000 0.550 103 D N 1.381 121.832 120.400 0.085 0.000 2.999 103 D HA -0.196 4.444 4.640 0.000 0.000 0.276 103 D C -0.215 176.155 176.300 0.116 0.000 1.481 103 D CA 0.898 54.948 54.000 0.083 0.000 1.095 103 D CB -0.166 40.748 40.800 0.188 0.000 1.165 103 D HN 0.177 nan 8.370 nan 0.000 0.599 104 Y N 3.413 123.593 120.300 -0.199 0.000 2.404 104 Y HA 0.215 4.765 4.550 0.000 0.000 0.344 104 Y C -0.111 175.632 175.900 -0.261 0.000 0.995 104 Y CA -0.543 57.355 58.100 -0.337 0.000 1.201 104 Y CB 0.222 37.945 38.460 -1.228 0.000 1.151 104 Y HN 0.341 nan 8.280 nan 0.000 0.517 105 H N 4.157 122.782 119.070 -0.742 0.000 2.544 105 H HA 0.563 5.119 4.556 0.000 0.000 0.342 105 H C -0.616 174.381 175.328 -0.552 0.000 1.185 105 H CA -1.011 54.760 56.048 -0.463 0.000 1.264 105 H CB 1.021 30.658 29.762 -0.208 0.000 1.607 105 H HN 0.650 nan 8.280 nan 0.000 0.550 106 R N 0.762 121.231 120.500 -0.051 0.000 2.599 106 R HA 0.350 4.690 4.340 0.000 0.000 0.295 106 R C -0.818 175.587 176.300 0.174 0.000 0.963 106 R CA -1.059 55.087 56.100 0.076 0.000 0.883 106 R CB 1.428 31.801 30.300 0.122 0.000 1.171 106 R HN 0.587 nan 8.270 nan 0.000 0.450 107 Q N 2.130 122.083 119.800 0.255 0.000 2.289 107 Q HA 0.172 4.512 4.340 0.000 0.000 0.273 107 Q C -0.096 175.964 176.000 0.100 0.000 1.029 107 Q CA 0.360 56.312 55.803 0.249 0.000 0.896 107 Q CB 1.322 30.259 28.738 0.332 0.000 1.182 107 Q HN 0.882 nan 8.270 nan 0.000 0.385 108 A N 5.379 128.210 122.820 0.017 0.000 2.085 108 A HA 0.198 4.518 4.320 0.000 0.000 0.208 108 A C 0.308 177.869 177.584 -0.039 0.000 1.191 108 A CA 0.255 52.288 52.037 -0.006 0.000 0.799 108 A CB 0.421 19.412 19.000 -0.016 0.000 0.877 108 A HN 0.772 nan 8.150 nan 0.000 0.473 112 T N -0.566 113.923 114.554 -0.107 0.000 3.067 112 T HA 0.046 4.396 4.350 0.000 0.000 0.261 112 T C 0.578 175.235 174.700 -0.072 0.000 1.110 112 T CA 0.573 62.629 62.100 -0.074 0.000 1.113 112 T CB -0.047 68.791 68.868 -0.051 0.000 0.917 112 T HN 0.233 nan 8.240 nan 0.000 0.499 113 E N 2.184 122.332 120.200 -0.086 0.000 2.229 113 E HA 0.186 4.536 4.350 0.000 0.000 0.283 113 E C -0.691 175.859 176.600 -0.082 0.000 1.030 113 E CA -0.273 56.082 56.400 -0.075 0.000 0.836 113 E CB 0.685 30.341 29.700 -0.073 0.000 1.068 113 E HN 0.461 nan 8.360 nan 0.000 0.401 114 E N 2.122 122.284 120.200 -0.064 0.000 1.985 114 E HA 0.285 4.635 4.350 0.000 0.000 0.268 114 E C 0.257 176.820 176.600 -0.062 0.000 1.219 114 E CA -0.152 56.211 56.400 -0.061 0.000 0.942 114 E CB 0.580 30.253 29.700 -0.046 0.000 1.045 114 E HN 0.644 nan 8.360 nan 0.000 0.413 115 G N 2.574 111.328 108.800 -0.077 0.000 2.450 115 G HA2 0.088 4.048 3.960 0.000 0.000 0.273 115 G HA3 0.088 4.048 3.960 0.000 0.000 0.273 115 G C -1.393 173.455 174.900 -0.087 0.000 1.221 115 G CA -0.971 44.086 45.100 -0.071 0.000 0.900 115 G HN 0.341 nan 8.290 nan 0.000 0.483 116 N N 0.988 119.640 118.700 -0.080 0.000 2.457 116 N HA 0.329 5.069 4.740 0.000 0.000 0.250 116 N C 0.330 175.767 175.510 -0.122 0.000 0.982 116 N CA -0.392 52.608 53.050 -0.082 0.000 0.941 116 N CB 2.191 40.651 38.487 -0.044 0.000 1.120 116 N HN 0.305 nan 8.380 nan 0.000 0.505 117 K N 1.143 121.416 120.400 -0.213 0.000 2.057 117 K HA 0.047 4.367 4.320 0.000 0.000 0.206 117 K C 0.668 177.128 176.600 -0.234 0.000 1.050 117 K CA 0.690 56.751 56.287 -0.376 0.000 0.935 117 K CB 0.073 32.097 32.500 -0.793 0.000 0.715 117 K HN 0.619 nan 8.250 nan 0.000 0.439 118 A N 1.327 124.118 122.820 -0.047 0.000 2.274 118 A HA 0.293 4.613 4.320 0.000 0.000 0.309 118 A C -0.874 176.818 177.584 0.181 0.000 1.226 118 A CA -0.382 51.778 52.037 0.205 0.000 0.853 118 A CB 0.296 19.465 19.000 0.283 0.000 1.146 118 A HN 0.179 nan 8.150 nan 0.000 0.518 119 E N 3.019 123.312 120.200 0.155 0.000 2.185 119 E HA 0.339 4.689 4.350 0.000 0.000 0.261 119 E C 0.058 176.607 176.600 -0.085 0.000 0.879 119 E CA -0.630 55.794 56.400 0.040 0.000 0.756 119 E CB 0.942 30.643 29.700 0.002 0.000 1.152 119 E HN 0.749 nan 8.360 nan 0.000 0.416 120 R N 1.924 122.259 120.500 -0.275 0.000 3.016 120 R HA 0.028 4.368 4.340 0.000 0.000 0.285 120 R C 0.377 176.487 176.300 -0.315 0.000 1.041 120 R CA 0.681 56.425 56.100 -0.593 0.000 1.196 120 R CB 0.522 30.526 30.300 -0.492 0.000 1.160 120 R HN 0.493 nan 8.270 nan 0.000 0.530 121 V N -0.831 118.906 119.914 -0.294 0.000 3.930 121 V HA 0.083 4.203 4.120 0.000 0.000 0.172 121 V C -0.387 175.567 176.094 -0.233 0.000 1.399 121 V CA 0.540 62.699 62.300 -0.235 0.000 1.191 121 V CB 0.605 32.350 31.823 -0.129 0.000 1.204 121 V HN 0.643 nan 8.190 nan 0.000 0.584 122 V N -2.349 117.445 119.914 -0.201 0.000 3.103 122 V HA 0.978 5.098 4.120 0.000 0.000 0.311 122 V C -0.965 175.067 176.094 -0.102 0.000 1.322 122 V CA -0.529 61.699 62.300 -0.120 0.000 1.063 122 V CB 2.072 33.895 31.823 -0.001 0.000 1.090 122 V HN 0.212 nan 8.190 nan 0.000 0.462 123 S N -0.155 115.548 115.700 0.005 0.000 2.550 123 S HA 0.620 5.090 4.470 0.000 0.000 0.274 123 S C -0.746 173.930 174.600 0.126 0.000 1.110 123 S CA -0.363 57.864 58.200 0.046 0.000 1.013 123 S CB 1.336 64.525 63.200 -0.018 0.000 1.152 123 S HN 0.942 nan 8.310 nan 0.000 0.450 127 P HA 0.175 nan 4.420 nan 0.000 0.273 127 P C 0.659 177.920 177.300 -0.065 0.000 1.250 127 P CA -0.144 62.770 63.100 -0.309 0.000 0.793 127 P CB 0.906 32.387 31.700 -0.365 0.000 1.011 128 A N 1.308 124.064 122.820 -0.108 0.000 2.042 128 A HA -0.221 4.099 4.320 0.000 0.000 0.222 128 A C 1.977 179.548 177.584 -0.021 0.000 1.167 128 A CA 2.561 54.598 52.037 -0.000 0.000 0.649 128 A CB -2.071 16.927 19.000 -0.003 0.000 0.809 128 A HN 0.525 nan 8.150 nan 0.000 0.457 129 V N -3.515 116.313 119.914 -0.143 0.000 2.317 129 V HA -0.335 3.785 4.120 0.000 0.000 0.251 129 V C 2.202 178.150 176.094 -0.244 0.000 1.065 129 V CA 2.260 64.405 62.300 -0.259 0.000 1.049 129 V CB -1.464 30.077 31.823 -0.471 0.000 0.651 129 V HN 0.560 nan 8.190 nan 0.000 0.450 130 Y N 1.367 121.692 120.300 0.043 0.000 2.457 130 Y HA 0.054 4.604 4.550 0.000 0.000 0.292 130 Y C 2.760 178.763 175.900 0.172 0.000 1.125 130 Y CA 0.949 59.102 58.100 0.087 0.000 1.254 130 Y CB -1.280 37.316 38.460 0.228 0.000 1.012 130 Y HN 0.206 nan 8.280 nan 0.000 0.555 131 T N 0.659 115.383 114.554 0.284 0.000 2.516 131 T HA -0.302 4.048 4.350 0.000 0.000 0.261 131 T C 1.837 176.632 174.700 0.157 0.000 1.130 131 T CA 1.816 64.058 62.100 0.237 0.000 1.193 131 T CB -0.827 68.146 68.868 0.175 0.000 0.864 131 T HN 0.387 nan 8.240 nan 0.000 0.410 132 A N 1.168 124.038 122.820 0.083 0.000 2.190 132 A HA 0.110 4.430 4.320 0.000 0.000 0.226 132 A C 1.753 179.336 177.584 -0.001 0.000 1.402 132 A CA 0.514 52.572 52.037 0.035 0.000 1.288 132 A CB -0.557 18.453 19.000 0.017 0.000 0.833 132 A HN 0.514 nan 8.150 nan 0.000 0.564 133 R N -2.708 117.794 120.500 0.003 0.000 2.716 133 R HA 0.207 4.547 4.340 0.000 0.000 0.186 133 R C 0.935 177.098 176.300 -0.228 0.000 0.830 133 R CA 0.216 56.252 56.100 -0.106 0.000 1.059 133 R CB -0.072 30.164 30.300 -0.107 0.000 1.531 133 R HN 0.446 nan 8.270 nan 0.000 0.633 134 F N 1.648 121.492 119.950 -0.176 0.000 2.234 134 F HA -0.001 4.526 4.527 0.000 0.000 0.299 134 F C 2.084 177.610 175.800 -0.456 0.000 1.087 134 F CA 1.218 58.964 58.000 -0.422 0.000 1.340 134 F CB -0.020 38.783 39.000 -0.328 0.000 1.031 134 F HN -0.082 nan 8.300 nan 0.000 0.500 135 L N -0.912 120.274 121.223 -0.061 0.000 2.072 135 L HA -0.151 4.189 4.340 0.000 0.000 0.205 135 L C 2.706 179.504 176.870 -0.121 0.000 1.079 135 L CA 1.046 55.833 54.840 -0.089 0.000 0.752 135 L CB -0.915 41.136 42.059 -0.014 0.000 0.906 135 L HN 0.093 nan 8.230 nan 0.000 0.436 136 A N -0.375 122.382 122.820 -0.104 0.000 1.958 136 A HA -0.200 4.120 4.320 0.000 0.000 0.221 136 A C 2.278 179.797 177.584 -0.108 0.000 1.178 136 A CA 2.186 54.169 52.037 -0.090 0.000 0.642 136 A CB -0.851 18.096 19.000 -0.089 0.000 0.816 136 A HN 0.247 nan 8.150 nan 0.000 0.453 137 V N -0.198 119.589 119.914 -0.213 0.000 2.346 137 V HA -0.201 3.919 4.120 0.000 0.000 0.244 137 V C 2.536 178.528 176.094 -0.169 0.000 1.037 137 V CA 1.732 63.915 62.300 -0.196 0.000 1.029 137 V CB -0.817 30.762 31.823 -0.406 0.000 0.663 137 V HN 0.571 nan 8.190 nan 0.000 0.454 138 L N -0.225 120.733 121.223 -0.442 0.000 1.989 138 L HA -0.203 4.137 4.340 0.000 0.000 0.211 138 L C 2.652 179.546 176.870 0.040 0.000 1.071 138 L CA 1.788 56.359 54.840 -0.449 0.000 0.749 138 L CB -0.869 40.963 42.059 -0.379 0.000 0.890 138 L HN 0.382 nan 8.230 nan 0.000 0.431 139 E N -0.113 120.091 120.200 0.006 0.000 2.019 139 E HA -0.223 4.127 4.350 0.000 0.000 0.208 139 E C 1.609 178.280 176.600 0.118 0.000 1.030 139 E CA 1.600 58.040 56.400 0.065 0.000 0.856 139 E CB -0.283 29.429 29.700 0.020 0.000 0.781 139 E HN 0.605 nan 8.360 nan 0.000 0.471 140 G N -0.984 107.868 108.800 0.087 0.000 4.106 140 G HA2 -0.056 3.904 3.960 0.000 0.000 0.220 140 G HA3 -0.056 3.904 3.960 0.000 0.000 0.220 140 G C 0.941 175.871 174.900 0.050 0.000 0.853 140 G CA -0.176 44.978 45.100 0.089 0.000 0.920 140 G HN -0.076 nan 8.290 nan 0.000 0.715 141 R N 1.141 121.658 120.500 0.028 0.000 2.056 141 R HA 0.187 4.527 4.340 0.000 0.000 0.220 141 R C 1.443 177.747 176.300 0.007 0.000 1.187 141 R CA 0.813 56.919 56.100 0.010 0.000 0.932 141 R CB -1.193 29.105 30.300 -0.004 0.000 0.821 141 R HN 0.277 nan 8.270 nan 0.000 0.449 142 S N 1.186 116.880 115.700 -0.011 0.000 2.552 142 S HA -0.059 4.411 4.470 0.000 0.000 0.289 142 S C 0.887 175.495 174.600 0.014 0.000 1.304 142 S CA -0.030 58.158 58.200 -0.019 0.000 1.063 142 S CB 0.871 64.032 63.200 -0.065 0.000 0.848 142 S HN 0.235 nan 8.310 nan 0.000 0.499 143 E N 2.998 123.207 120.200 0.015 0.000 2.442 143 E HA 0.151 4.501 4.350 0.000 0.000 0.195 143 E C -0.118 176.514 176.600 0.053 0.000 1.030 143 E CA 0.466 56.889 56.400 0.039 0.000 0.869 143 E CB 0.110 29.823 29.700 0.021 0.000 0.857 143 E HN 0.717 nan 8.360 nan 0.000 0.505 144 K N -2.293 118.120 120.400 0.021 0.000 2.712 144 K HA 0.307 4.627 4.320 0.000 0.000 0.274 144 K C -1.797 174.767 176.600 -0.059 0.000 1.025 144 K CA -0.832 55.466 56.287 0.019 0.000 0.904 144 K CB 0.855 33.371 32.500 0.025 0.000 1.392 144 K HN -0.114 nan 8.250 nan 0.000 0.392 145 V N 1.901 121.745 119.914 -0.117 0.000 2.588 145 V HA 0.522 4.642 4.120 0.000 0.000 0.304 145 V C -1.343 174.613 176.094 -0.230 0.000 1.042 145 V CA -0.141 62.011 62.300 -0.247 0.000 0.877 145 V CB 1.697 33.197 31.823 -0.539 0.000 0.996 145 V HN 0.870 nan 8.190 nan 0.000 0.425 146 E N 6.008 126.081 120.200 -0.211 0.000 2.222 146 E HA 0.689 5.039 4.350 0.000 0.000 0.267 146 E C -1.309 175.077 176.600 -0.357 0.000 0.884 146 E CA -0.868 55.394 56.400 -0.229 0.000 0.764 146 E CB 2.393 31.997 29.700 -0.161 0.000 1.169 146 E HN 0.533 nan 8.360 nan 0.000 0.413 147 V N 0.156 119.852 119.914 -0.362 0.000 2.555 147 V HA 0.503 4.623 4.120 0.000 0.000 0.302 147 V C -0.533 175.428 176.094 -0.223 0.000 1.038 147 V CA -0.892 61.169 62.300 -0.398 0.000 0.887 147 V CB 1.289 32.876 31.823 -0.394 0.000 0.991 147 V HN 0.662 nan 8.190 nan 0.000 0.434 148 H N 1.657 120.751 119.070 0.040 0.000 2.771 148 H HA 0.921 5.477 4.556 0.000 0.000 0.367 148 H C -0.165 175.213 175.328 0.084 0.000 1.172 148 H CA -0.554 55.526 56.048 0.054 0.000 1.186 148 H CB 2.091 31.887 29.762 0.057 0.000 1.790 148 H HN 0.914 nan 8.280 nan 0.000 0.556 149 S N -0.031 115.797 115.700 0.213 0.000 2.633 149 S HA 0.152 4.622 4.470 0.000 0.000 0.271 149 S C -0.468 174.158 174.600 0.043 0.000 1.112 149 S CA -0.775 57.514 58.200 0.147 0.000 0.828 149 S CB 1.219 64.549 63.200 0.216 0.000 1.086 149 S HN 0.585 nan 8.310 nan 0.000 0.461 150 R N 1.207 121.640 120.500 -0.112 0.000 2.555 150 R HA 0.261 4.601 4.340 0.000 0.000 0.272 150 R C -0.564 175.494 176.300 -0.403 0.000 1.089 150 R CA 0.370 56.313 56.100 -0.263 0.000 1.126 150 R CB -0.725 29.357 30.300 -0.363 0.000 1.250 150 R HN 0.717 nan 8.270 nan 0.000 0.551 151 Y N -2.062 118.292 120.300 0.090 0.000 2.728 151 Y HA 0.115 4.665 4.550 0.000 0.000 0.267 151 Y C 0.554 176.528 175.900 0.122 0.000 1.169 151 Y CA 0.050 58.209 58.100 0.099 0.000 1.168 151 Y CB 0.734 39.256 38.460 0.104 0.000 1.370 151 Y HN -0.069 nan 8.280 nan 0.000 0.482 152 T N -1.197 113.526 114.554 0.281 0.000 2.993 152 T HA 0.417 4.767 4.350 0.000 0.000 0.312 152 T C -1.314 173.474 174.700 0.147 0.000 1.115 152 T CA -0.846 61.381 62.100 0.212 0.000 1.027 152 T CB 2.292 71.314 68.868 0.258 0.000 1.116 152 T HN 0.003 nan 8.240 nan 0.000 0.464 153 N N 1.343 120.097 118.700 0.091 0.000 2.626 153 N HA 0.599 5.339 4.740 0.000 0.000 0.249 153 N C -0.725 174.794 175.510 0.014 0.000 1.021 153 N CA -0.218 52.900 53.050 0.112 0.000 0.886 153 N CB 1.637 40.184 38.487 0.101 0.000 1.149 153 N HN 1.007 nan 8.380 nan 0.000 0.517 154 A N 1.603 124.413 122.820 -0.017 0.000 2.288 154 A HA 0.868 5.188 4.320 0.000 0.000 0.328 154 A C -0.193 177.351 177.584 -0.067 0.000 1.123 154 A CA -0.429 51.551 52.037 -0.096 0.000 0.861 154 A CB 0.969 19.906 19.000 -0.104 0.000 1.272 154 A HN 0.546 nan 8.150 nan 0.000 0.490 155 T N -2.026 112.494 114.554 -0.056 0.000 2.982 155 T HA 0.594 4.944 4.350 0.000 0.000 0.321 155 T C -1.005 173.742 174.700 0.078 0.000 1.229 155 T CA -0.295 61.797 62.100 -0.013 0.000 1.044 155 T CB 0.805 69.660 68.868 -0.021 0.000 1.184 155 T HN 0.860 nan 8.240 nan 0.000 0.477 156 F N 1.045 120.962 119.950 -0.055 0.000 2.546 156 F HA 0.776 5.303 4.527 0.000 0.000 0.320 156 F C -0.357 175.452 175.800 0.014 0.000 1.076 156 F CA -0.246 57.768 58.000 0.023 0.000 0.928 156 F CB 2.317 41.382 39.000 0.107 0.000 1.189 156 F HN 0.982 nan 8.300 nan 0.000 0.465 157 T N 5.689 120.544 114.554 0.502 0.000 2.927 157 T HA 0.264 4.614 4.350 0.000 0.000 0.350 157 T C -2.962 171.992 174.700 0.422 0.000 1.746 157 T CA -0.933 61.422 62.100 0.425 0.000 1.081 157 T CB 1.644 70.619 68.868 0.178 0.000 1.551 157 T HN 0.416 nan 8.240 nan 0.000 0.489 158 P HA 0.111 nan 4.420 nan 0.000 0.272 158 P C -0.959 176.313 177.300 -0.045 0.000 1.243 158 P CA -0.063 63.058 63.100 0.036 0.000 0.803 158 P CB 0.414 32.047 31.700 -0.110 0.000 0.974 159 N N 0.490 119.088 118.700 -0.171 0.000 2.524 159 N HA 0.196 4.936 4.740 0.000 0.000 0.261 159 N C -1.464 173.973 175.510 -0.122 0.000 0.998 159 N CA -2.068 50.924 53.050 -0.097 0.000 0.915 159 N CB 1.260 39.706 38.487 -0.068 0.000 1.187 159 N HN 0.144 nan 8.380 nan 0.000 0.507 160 P HA -0.178 nan 4.420 nan 0.000 0.222 160 P C 0.922 178.177 177.300 -0.076 0.000 1.142 160 P CA 0.832 63.882 63.100 -0.084 0.000 0.788 160 P CB 0.215 31.882 31.700 -0.056 0.000 0.767 161 A N -0.497 122.285 122.820 -0.062 0.000 2.121 161 A HA 0.299 4.619 4.320 0.000 0.000 0.218 161 A C 1.272 178.826 177.584 -0.049 0.000 1.154 161 A CA 1.138 53.148 52.037 -0.045 0.000 0.679 161 A CB -0.522 18.461 19.000 -0.029 0.000 0.795 161 A HN 0.392 nan 8.150 nan 0.000 0.458 162 A N -0.748 122.026 122.820 -0.076 0.000 2.566 162 A HA 0.631 4.951 4.320 0.000 0.000 0.297 162 A C -3.204 174.294 177.584 -0.143 0.000 1.059 162 A CA -1.361 50.632 52.037 -0.074 0.000 0.691 162 A CB 1.052 20.035 19.000 -0.027 0.000 1.282 162 A HN 0.034 nan 8.150 nan 0.000 0.401 163 P HA 0.388 nan 4.420 nan 0.000 0.277 163 P C -0.144 176.995 177.300 -0.269 0.000 1.240 163 P CA 0.619 63.510 63.100 -0.348 0.000 0.798 163 P CB 0.311 31.752 31.700 -0.432 0.000 0.979 164 Y N -2.833 117.379 120.300 -0.146 0.000 3.694 164 Y HA -0.317 4.233 4.550 0.000 0.000 0.400 164 Y C 1.386 177.216 175.900 -0.116 0.000 1.200 164 Y CA 1.573 59.646 58.100 -0.045 0.000 2.245 164 Y CB -2.379 36.122 38.460 0.069 0.000 0.883 164 Y HN 0.531 nan 8.280 nan 0.000 0.478 165 T N -0.587 113.909 114.554 -0.097 0.000 2.828 165 T HA 0.602 4.952 4.350 0.000 0.000 0.290 165 T C -0.233 174.216 174.700 -0.417 0.000 1.019 165 T CA -0.020 62.071 62.100 -0.014 0.000 1.031 165 T CB 1.342 70.228 68.868 0.029 0.000 1.001 165 T HN 0.178 nan 8.240 nan 0.000 0.531 166 F N -1.020 119.025 119.950 0.158 0.000 2.980 166 F HA 0.764 5.291 4.527 0.000 0.000 0.335 166 F C 0.318 176.106 175.800 -0.021 0.000 1.210 166 F CA -0.828 57.210 58.000 0.063 0.000 0.986 166 F CB 1.910 40.952 39.000 0.070 0.000 1.469 166 F HN 0.900 nan 8.300 nan 0.000 0.519 167 T N 1.797 116.342 114.554 -0.015 0.000 3.343 167 T HA 0.492 4.842 4.350 0.000 0.000 0.383 167 T C -2.502 172.010 174.700 -0.314 0.000 1.615 167 T CA -0.728 61.322 62.100 -0.084 0.000 1.153 167 T CB 0.826 69.689 68.868 -0.009 0.000 1.434 167 T HN 0.781 nan 8.240 nan 0.000 0.476 168 L N 2.923 123.997 121.223 -0.248 0.000 2.337 168 L HA 0.694 5.034 4.340 0.000 0.000 0.269 168 L C -0.150 176.615 176.870 -0.174 0.000 1.018 168 L CA -0.909 53.803 54.840 -0.213 0.000 0.876 168 L CB 0.251 42.220 42.059 -0.151 0.000 1.236 168 L HN 0.770 nan 8.230 nan 0.000 0.436 169 K N 3.630 123.925 120.400 -0.175 0.000 2.218 169 K HA 0.694 5.014 4.320 0.000 0.000 0.276 169 K C -0.736 175.657 176.600 -0.345 0.000 1.022 169 K CA -0.108 56.029 56.287 -0.249 0.000 0.946 169 K CB 0.861 33.262 32.500 -0.165 0.000 1.000 169 K HN 1.004 nan 8.250 nan 0.000 0.468 170 C N 0.852 119.826 119.300 -0.545 0.000 2.989 170 C HA 0.416 4.876 4.460 0.000 0.000 0.397 170 C C -0.281 174.356 174.990 -0.588 0.000 1.022 170 C CA -1.067 57.603 59.018 -0.581 0.000 1.232 170 C CB 0.202 27.482 27.740 -0.767 0.000 1.638 170 C HN 0.874 nan 8.230 nan 0.000 0.534 171 T N 0.942 115.331 114.554 -0.275 0.000 2.922 171 T HA 0.754 5.104 4.350 0.000 0.000 0.285 171 T C -0.017 174.694 174.700 0.019 0.000 1.005 171 T CA -0.317 61.703 62.100 -0.132 0.000 1.061 171 T CB 1.341 70.168 68.868 -0.069 0.000 1.007 171 T HN 0.936 nan 8.240 nan 0.000 0.502 172 S N 1.541 117.330 115.700 0.148 0.000 2.789 172 S HA 0.434 4.904 4.470 0.000 0.000 0.286 172 S C 0.048 174.781 174.600 0.221 0.000 1.153 172 S CA -0.964 57.390 58.200 0.256 0.000 1.084 172 S CB 0.992 64.462 63.200 0.451 0.000 1.036 172 S HN 0.986 nan 8.310 nan 0.000 0.484 173 T N 1.602 116.256 114.554 0.167 0.000 3.162 173 T HA 0.416 4.767 4.350 0.000 0.000 0.316 173 T C -0.005 174.793 174.700 0.163 0.000 1.182 173 T CA -0.748 61.431 62.100 0.132 0.000 1.015 173 T CB -0.293 68.624 68.868 0.081 0.000 1.089 173 T HN 0.351 nan 8.240 nan 0.000 0.646 174 R N 3.504 124.100 120.500 0.160 0.000 2.265 174 R HA 0.497 4.837 4.340 0.000 0.000 0.319 174 R C -2.271 174.102 176.300 0.121 0.000 1.006 174 R CA -1.658 54.539 56.100 0.161 0.000 0.880 174 R CB 0.421 30.782 30.300 0.101 0.000 1.077 174 R HN 0.416 nan 8.270 nan 0.000 0.454 189 E N 0.708 120.946 120.200 0.064 0.000 2.324 189 E HA 0.248 4.598 4.350 0.000 0.000 0.271 189 E C 0.302 176.974 176.600 0.120 0.000 1.028 189 E CA -0.057 56.391 56.400 0.079 0.000 0.890 189 E CB 0.634 30.378 29.700 0.073 0.000 1.004 189 E HN 0.294 nan 8.360 nan 0.000 0.431 190 T N 1.008 115.630 114.554 0.114 0.000 2.799 190 T HA 0.194 4.544 4.350 0.000 0.000 0.296 190 T C -0.517 174.308 174.700 0.207 0.000 0.947 190 T CA -0.552 61.626 62.100 0.130 0.000 1.141 190 T CB 0.034 68.945 68.868 0.071 0.000 0.891 190 T HN 0.288 nan 8.240 nan 0.000 0.533 191 F N 2.660 122.651 119.950 0.068 0.000 2.449 191 F HA 0.463 4.990 4.527 0.000 0.000 0.342 191 F C -0.233 175.640 175.800 0.121 0.000 1.127 191 F CA -1.332 56.723 58.000 0.092 0.000 0.975 191 F CB 1.459 40.523 39.000 0.107 0.000 1.146 191 F HN 0.684 nan 8.300 nan 0.000 0.444 192 E N 6.834 126.728 120.200 -0.510 0.000 2.191 192 E HA 0.354 4.704 4.350 0.000 0.000 0.278 192 E C -1.372 174.878 176.600 -0.583 0.000 0.972 192 E CA -0.618 55.517 56.400 -0.442 0.000 0.804 192 E CB 1.581 31.113 29.700 -0.280 0.000 1.110 192 E HN 0.584 nan 8.360 nan 0.000 0.394 193 W N 0.933 121.847 121.300 -0.643 0.000 3.439 193 W HA 0.430 5.090 4.660 0.000 0.000 0.323 193 W C -1.640 174.617 176.519 -0.436 0.000 1.174 193 W CA -0.999 55.938 57.345 -0.681 0.000 1.224 193 W CB 0.563 29.342 29.460 -1.136 0.000 1.348 193 W HN 0.202 nan 8.180 nan 0.000 0.498 194 T N 2.354 116.810 114.554 -0.163 0.000 2.906 194 T HA 0.364 4.714 4.350 0.000 0.000 0.302 194 T C -0.582 174.116 174.700 -0.003 0.000 1.002 194 T CA -0.428 61.590 62.100 -0.135 0.000 0.988 194 T CB 1.936 70.719 68.868 -0.141 0.000 0.972 194 T HN 0.283 nan 8.240 nan 0.000 0.447 195 V N 3.691 123.704 119.914 0.165 0.000 2.432 195 V HA 0.290 4.410 4.120 0.000 0.000 0.275 195 V C 0.365 176.555 176.094 0.161 0.000 1.043 195 V CA -0.654 61.824 62.300 0.296 0.000 0.925 195 V CB 1.118 33.186 31.823 0.409 0.000 0.985 195 V HN 0.748 nan 8.190 nan 0.000 0.466 196 E N 4.634 124.848 120.200 0.023 0.000 2.014 196 E HA 0.303 4.653 4.350 0.000 0.000 0.275 196 E C -0.748 175.900 176.600 0.081 0.000 0.997 196 E CA -0.169 56.248 56.400 0.029 0.000 0.804 196 E CB 0.914 30.579 29.700 -0.059 0.000 1.090 196 E HN 0.500 nan 8.360 nan 0.000 0.401 197 F N 3.098 123.117 119.950 0.115 0.000 2.456 197 F HA -0.009 4.518 4.527 0.000 0.000 0.358 197 F C 1.412 177.332 175.800 0.200 0.000 1.095 197 F CA -0.236 57.889 58.000 0.207 0.000 1.216 197 F CB 0.603 39.744 39.000 0.236 0.000 1.125 197 F HN 0.350 nan 8.300 nan 0.000 0.549 198 D N 1.454 122.043 120.400 0.315 0.000 2.530 198 D HA 0.177 4.817 4.640 0.000 0.000 0.282 198 D C 1.194 177.642 176.300 0.246 0.000 1.204 198 D CA -0.530 53.606 54.000 0.228 0.000 1.093 198 D CB -0.292 40.600 40.800 0.153 0.000 1.154 198 D HN 0.210 nan 8.370 nan 0.000 0.593 199 V N -0.108 119.912 119.914 0.177 0.000 2.231 199 V HA -0.242 3.878 4.120 0.000 0.000 0.250 199 V C 2.431 178.615 176.094 0.150 0.000 1.058 199 V CA 3.145 65.548 62.300 0.172 0.000 1.022 199 V CB -1.421 30.466 31.823 0.107 0.000 0.640 199 V HN 0.736 nan 8.190 nan 0.000 0.445 200 A N -0.903 121.975 122.820 0.096 0.000 1.903 200 A HA -0.086 4.234 4.320 0.000 0.000 0.213 200 A C 2.151 179.772 177.584 0.062 0.000 1.185 200 A CA 1.118 53.184 52.037 0.049 0.000 0.628 200 A CB -0.414 18.588 19.000 0.003 0.000 0.830 200 A HN 0.583 nan 8.150 nan 0.000 0.446 201 E N 0.750 121.012 120.200 0.103 0.000 2.070 201 E HA -0.221 4.129 4.350 0.000 0.000 0.197 201 E C 2.385 179.174 176.600 0.316 0.000 1.004 201 E CA 1.788 58.270 56.400 0.135 0.000 0.805 201 E CB -0.247 29.525 29.700 0.121 0.000 0.744 201 E HN 0.785 nan 8.360 nan 0.000 0.451 202 S N 1.206 117.173 115.700 0.445 0.000 2.365 202 S HA -0.209 4.261 4.470 0.000 0.000 0.221 202 S C 1.304 176.026 174.600 0.204 0.000 1.037 202 S CA 0.382 58.850 58.200 0.447 0.000 1.060 202 S CB -0.744 62.810 63.200 0.590 0.000 0.974 202 S HN 0.177 nan 8.310 nan 0.000 0.427 206 Q N 0.844 120.670 119.800 0.042 0.000 1.967 206 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 206 Q C 1.684 177.720 176.000 0.060 0.000 0.985 206 Q CA 1.856 57.677 55.803 0.029 0.000 0.839 206 Q CB 0.070 28.808 28.738 0.002 0.000 0.906 206 Q HN 0.303 nan 8.270 nan 0.000 0.423 207 R N -0.120 120.398 120.500 0.030 0.000 2.200 207 R HA -0.149 4.191 4.340 0.000 0.000 0.234 207 R C 2.025 178.372 176.300 0.079 0.000 1.127 207 R CA 1.024 57.137 56.100 0.022 0.000 0.989 207 R CB -1.012 29.280 30.300 -0.014 0.000 0.869 207 R HN 0.392 nan 8.270 nan 0.000 0.459 208 F N 1.208 121.163 119.950 0.009 0.000 2.053 208 F HA -0.043 4.484 4.527 0.000 0.000 0.292 208 F C 2.206 178.056 175.800 0.082 0.000 1.125 208 F CA 1.081 59.138 58.000 0.095 0.000 1.193 208 F CB -0.498 38.664 39.000 0.270 0.000 0.996 208 F HN -0.174 nan 8.300 nan 0.000 0.470 209 L N 0.027 121.505 121.223 0.424 0.000 2.089 209 L HA -0.310 4.030 4.340 0.000 0.000 0.213 209 L C 2.298 179.225 176.870 0.096 0.000 1.079 209 L CA 2.023 57.017 54.840 0.256 0.000 0.758 209 L CB -1.196 40.985 42.059 0.204 0.000 0.891 209 L HN 0.293 nan 8.230 nan 0.000 0.433 210 T N -1.388 113.201 114.554 0.058 0.000 2.708 210 T HA -0.242 4.108 4.350 0.000 0.000 0.266 210 T C 1.883 176.584 174.700 0.002 0.000 1.037 210 T CA 1.230 63.339 62.100 0.015 0.000 1.146 210 T CB -0.153 68.705 68.868 -0.015 0.000 0.865 210 T HN 0.375 nan 8.240 nan 0.000 0.435 211 Q N 0.253 120.039 119.800 -0.024 0.000 2.119 211 Q HA -0.019 4.321 4.340 0.000 0.000 0.201 211 Q C 2.758 178.819 176.000 0.103 0.000 0.972 211 Q CA 1.135 56.954 55.803 0.027 0.000 0.847 211 Q CB -0.328 28.420 28.738 0.017 0.000 0.903 211 Q HN 0.556 nan 8.270 nan 0.000 0.433 212 A N 1.475 124.247 122.820 -0.080 0.000 1.852 212 A HA -0.259 4.061 4.320 0.000 0.000 0.217 212 A C 2.048 179.680 177.584 0.080 0.000 1.215 212 A CA 1.596 53.555 52.037 -0.130 0.000 0.641 212 A CB -1.180 17.737 19.000 -0.138 0.000 0.838 212 A HN 0.377 nan 8.150 nan 0.000 0.450 213 L N -1.642 119.638 121.223 0.095 0.000 2.064 213 L HA -0.323 4.017 4.340 0.000 0.000 0.216 213 L C 2.649 179.607 176.870 0.147 0.000 1.077 213 L CA 2.191 57.104 54.840 0.123 0.000 0.766 213 L CB -0.793 41.326 42.059 0.100 0.000 0.890 213 L HN 0.693 nan 8.230 nan 0.000 0.435 214 H N -1.521 117.548 119.070 -0.002 0.000 2.489 214 H HA -0.188 4.368 4.556 0.000 0.000 0.295 214 H C 1.697 176.934 175.328 -0.152 0.000 1.082 214 H CA 1.802 57.784 56.048 -0.109 0.000 1.295 214 H CB 0.098 29.681 29.762 -0.298 0.000 1.380 214 H HN 0.336 nan 8.280 nan 0.000 0.548 215 Y N -0.988 119.345 120.300 0.056 0.000 2.353 215 Y HA 0.093 4.643 4.550 0.000 0.000 0.294 215 Y C 1.547 177.475 175.900 0.046 0.000 1.135 215 Y CA 0.353 58.466 58.100 0.022 0.000 1.176 215 Y CB -0.074 38.388 38.460 0.002 0.000 1.124 215 Y HN 0.078 nan 8.280 nan 0.000 0.537 216 N N 0.069 118.903 118.700 0.224 0.000 2.586 216 N HA -0.038 4.702 4.740 0.000 0.000 0.206 216 N C 0.189 175.753 175.510 0.089 0.000 1.377 216 N CA 1.179 54.334 53.050 0.174 0.000 0.871 216 N CB -0.468 38.143 38.487 0.207 0.000 1.107 216 N HN 0.417 nan 8.380 nan 0.000 0.462 217 T N -5.947 108.630 114.554 0.039 0.000 3.594 217 T HA 0.469 4.819 4.350 0.000 0.000 0.315 217 T C 0.994 175.511 174.700 -0.305 0.000 0.912 217 T CA -0.036 62.022 62.100 -0.071 0.000 0.985 217 T CB 0.242 69.142 68.868 0.054 0.000 1.201 217 T HN 0.211 nan 8.240 nan 0.000 0.569 218 G N 2.184 110.871 108.800 -0.189 0.000 4.315 218 G HA2 -0.320 3.640 3.960 0.000 0.000 0.280 218 G HA3 -0.320 3.640 3.960 0.000 0.000 0.280 218 G C 0.491 175.242 174.900 -0.248 0.000 1.649 218 G CA 0.387 45.340 45.100 -0.245 0.000 1.108 218 G HN 0.608 nan 8.290 nan 0.000 0.667 219 F N -0.113 119.676 119.950 -0.269 0.000 2.686 219 F HA -0.369 4.158 4.527 0.000 0.000 0.543 219 F C 2.791 178.407 175.800 -0.307 0.000 0.506 219 F CA 3.526 61.298 58.000 -0.380 0.000 0.636 219 F CB -1.669 36.843 39.000 -0.814 0.000 1.561 219 F HN 1.404 nan 8.300 nan 0.000 0.246 220 A N -0.965 121.770 122.820 -0.142 0.000 2.220 220 A HA 0.190 4.510 4.320 0.000 0.000 0.211 220 A C 1.379 178.978 177.584 0.025 0.000 1.176 220 A CA 0.003 52.015 52.037 -0.040 0.000 0.834 220 A CB -0.139 18.837 19.000 -0.040 0.000 0.868 220 A HN 0.290 nan 8.150 nan 0.000 0.488 221 R N 0.000 120.494 120.500 -0.010 0.000 2.786 221 R HA 0.000 4.340 4.340 0.000 0.000 0.208 221 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 221 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535