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 3c5c_1_B DATA FIRST_RESID 19 DATA SEQUENCE LEVNLAILGR RGAGKSALTV KFLTKRFISE YDPNLEDTYS SEETVDHQPV DATA SEQUENCE HLRVMDTADL DTPRNCERYL NWAHAFLVVY SVDSRQSFDS SSSYLELLAL DATA SEQUENCE HAKETQRSIP ALLLGNKLDM AQYRQVTKAE GVALAGRFGC LFFEVSACLD DATA SEQUENCE FEHVQHVFHE AVREARR 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.775 176.870 -0.158 0.000 1.165 19 L CA 0.000 54.730 54.840 -0.184 0.000 0.813 19 L CB 0.000 41.941 42.059 -0.197 0.000 0.961 20 E N 1.582 121.743 120.200 -0.065 0.000 2.259 20 E HA 0.451 4.804 4.350 0.005 0.000 0.281 20 E C -1.327 175.232 176.600 -0.068 0.000 1.027 20 E CA -0.184 56.229 56.400 0.021 0.000 0.838 20 E CB 1.423 31.177 29.700 0.091 0.000 1.066 20 E HN 0.071 nan 8.360 nan 0.000 0.401 21 V N 4.883 124.788 119.914 -0.016 0.000 2.531 21 V HA 0.256 4.379 4.120 0.005 0.000 0.301 21 V C -0.772 175.343 176.094 0.035 0.000 1.034 21 V CA -1.159 61.126 62.300 -0.026 0.000 0.865 21 V CB 1.828 33.604 31.823 -0.079 0.000 0.995 21 V HN 0.664 nan 8.190 nan 0.000 0.424 22 N N 5.310 124.021 118.700 0.018 0.000 2.439 22 N HA 0.543 5.286 4.740 0.005 0.000 0.249 22 N C -0.884 174.353 175.510 -0.454 0.000 1.003 22 N CA -0.190 52.485 53.050 -0.625 0.000 0.942 22 N CB 1.507 38.885 38.487 -1.848 0.000 1.115 22 N HN 0.559 nan 8.380 nan 0.000 0.505 23 L N 1.211 122.358 121.223 -0.126 0.000 2.296 23 L HA 0.709 5.052 4.340 0.005 0.000 0.286 23 L C 0.295 177.225 176.870 0.101 0.000 1.023 23 L CA -1.090 53.692 54.840 -0.096 0.000 0.812 23 L CB 1.467 43.480 42.059 -0.076 0.000 1.223 23 L HN 0.344 nan 8.230 nan 0.000 0.421 24 A N 4.824 127.621 122.820 -0.039 0.000 2.304 24 A HA 0.748 5.071 4.320 0.005 0.000 0.323 24 A C -0.526 177.038 177.584 -0.035 0.000 1.195 24 A CA -0.527 51.551 52.037 0.069 0.000 0.826 24 A CB 0.798 19.873 19.000 0.126 0.000 1.184 24 A HN 0.495 nan 8.150 nan 0.000 0.496 25 I N 3.573 124.104 120.570 -0.064 0.000 2.321 25 I HA 0.392 4.565 4.170 0.005 0.000 0.291 25 I C -0.142 175.842 176.117 -0.220 0.000 0.998 25 I CA -0.217 61.005 61.300 -0.129 0.000 1.227 25 I CB 0.348 38.295 38.000 -0.089 0.000 1.368 25 I HN 0.513 nan 8.210 nan 0.000 0.466 26 L N 4.827 125.861 121.223 -0.316 0.000 2.303 26 L HA 1.022 5.365 4.340 0.005 0.000 0.266 26 L C 0.372 176.872 176.870 -0.617 0.000 1.011 26 L CA -0.692 53.781 54.840 -0.612 0.000 0.818 26 L CB 2.248 43.825 42.059 -0.804 0.000 1.326 26 L HN 0.778 nan 8.230 nan 0.000 0.435 27 G N 0.401 108.637 108.800 -0.939 0.000 2.347 27 G HA2 0.024 3.987 3.960 0.005 0.000 0.321 27 G HA3 0.024 3.987 3.960 0.005 0.000 0.321 27 G C -1.692 173.169 174.900 -0.065 0.000 1.412 27 G CA -1.004 43.839 45.100 -0.429 0.000 0.990 27 G HN 0.624 nan 8.290 nan 0.000 0.637 28 R N 0.341 120.941 120.500 0.165 0.000 2.679 28 R HA 0.282 4.625 4.340 0.005 0.000 0.268 28 R C 1.143 177.510 176.300 0.112 0.000 1.044 28 R CA -0.334 55.878 56.100 0.187 0.000 1.105 28 R CB 0.388 30.797 30.300 0.182 0.000 0.989 28 R HN 0.691 nan 8.270 nan 0.000 0.447 29 R N 2.060 122.625 120.500 0.108 0.000 2.537 29 R HA -0.064 4.279 4.340 0.005 0.000 0.281 29 R C 0.516 176.867 176.300 0.086 0.000 0.988 29 R CA 1.550 57.702 56.100 0.087 0.000 1.077 29 R CB 0.052 30.401 30.300 0.081 0.000 0.932 29 R HN 0.946 nan 8.270 nan 0.000 0.409 30 G N 2.188 111.037 108.800 0.081 0.000 2.213 30 G HA2 -0.365 3.598 3.960 0.005 0.000 0.236 30 G HA3 -0.365 3.598 3.960 0.005 0.000 0.236 30 G C 0.768 175.721 174.900 0.088 0.000 0.991 30 G CA 0.409 45.559 45.100 0.083 0.000 0.629 30 G HN 0.823 nan 8.290 nan 0.000 0.517 31 A N 0.051 122.923 122.820 0.087 0.000 2.015 31 A HA 0.479 4.802 4.320 0.005 0.000 0.219 31 A C 2.635 180.255 177.584 0.061 0.000 1.163 31 A CA 2.509 54.597 52.037 0.085 0.000 0.646 31 A CB -0.491 18.561 19.000 0.086 0.000 0.806 31 A HN 2.546 nan 8.150 nan 0.000 0.448 32 G N -1.251 107.586 108.800 0.062 0.000 2.151 32 G HA2 -0.175 3.788 3.960 0.005 0.000 0.156 32 G HA3 -0.175 3.788 3.960 0.005 0.000 0.156 32 G C 0.657 175.582 174.900 0.041 0.000 1.017 32 G CA 0.496 45.637 45.100 0.068 0.000 0.686 32 G HN 0.450 nan 8.290 nan 0.000 0.503 33 K N 0.410 120.823 120.400 0.020 0.000 2.009 33 K HA -0.067 4.256 4.320 0.005 0.000 0.210 33 K C 2.609 179.203 176.600 -0.010 0.000 1.049 33 K CA 1.809 58.095 56.287 -0.002 0.000 0.929 33 K CB -0.251 32.238 32.500 -0.019 0.000 0.714 33 K HN 0.302 nan 8.250 nan 0.000 0.440 34 S N 0.787 116.475 115.700 -0.020 0.000 2.368 34 S HA -0.120 4.353 4.470 0.005 0.000 0.224 34 S C 2.161 176.631 174.600 -0.216 0.000 1.029 34 S CA 1.126 59.237 58.200 -0.148 0.000 0.988 34 S CB -0.259 62.910 63.200 -0.052 0.000 0.838 34 S HN 0.441 nan 8.310 nan 0.000 0.462 35 A N 1.611 124.392 122.820 -0.065 0.000 1.883 35 A HA -0.083 4.241 4.320 0.005 0.000 0.217 35 A C 2.127 179.739 177.584 0.047 0.000 1.186 35 A CA 1.331 53.377 52.037 0.015 0.000 0.624 35 A CB -0.846 18.279 19.000 0.209 0.000 0.822 35 A HN 0.451 nan 8.150 nan 0.000 0.444 36 L N -0.879 120.383 121.223 0.066 0.000 2.017 36 L HA -0.187 4.156 4.340 0.005 0.000 0.208 36 L C 2.862 179.794 176.870 0.103 0.000 1.073 36 L CA 1.875 56.792 54.840 0.127 0.000 0.745 36 L CB -0.953 41.204 42.059 0.163 0.000 0.894 36 L HN 0.372 nan 8.230 nan 0.000 0.432 37 T N -0.707 113.864 114.554 0.029 0.000 2.708 37 T HA -0.166 4.187 4.350 0.005 0.000 0.266 37 T C 1.963 176.523 174.700 -0.234 0.000 1.037 37 T CA 1.464 63.501 62.100 -0.106 0.000 1.146 37 T CB -0.247 68.475 68.868 -0.243 0.000 0.865 37 T HN 0.053 nan 8.240 nan 0.000 0.435 38 V N 1.400 121.133 119.914 -0.302 0.000 2.427 38 V HA -0.122 4.001 4.120 0.005 0.000 0.248 38 V C 2.503 178.521 176.094 -0.126 0.000 1.051 38 V CA 1.508 63.633 62.300 -0.292 0.000 1.048 38 V CB -0.493 31.095 31.823 -0.392 0.000 0.666 38 V HN 0.301 nan 8.190 nan 0.000 0.456 39 K N 0.468 120.848 120.400 -0.033 0.000 2.026 39 K HA -0.203 4.120 4.320 0.005 0.000 0.208 39 K C 1.927 178.599 176.600 0.120 0.000 1.048 39 K CA 1.834 58.166 56.287 0.074 0.000 0.929 39 K CB -0.763 31.817 32.500 0.134 0.000 0.713 39 K HN 0.369 nan 8.250 nan 0.000 0.439 40 F N 0.626 120.465 119.950 -0.185 0.000 2.134 40 F HA -0.082 4.448 4.527 0.005 0.000 0.299 40 F C 1.516 177.249 175.800 -0.111 0.000 1.097 40 F CA 1.493 59.306 58.000 -0.312 0.000 1.264 40 F CB -0.041 38.257 39.000 -1.169 0.000 1.001 40 F HN 0.002 nan 8.300 nan 0.000 0.479 41 L N -0.697 120.387 121.223 -0.231 0.000 2.209 41 L HA -0.043 4.300 4.340 0.005 0.000 0.207 41 L C 2.167 178.898 176.870 -0.232 0.000 1.094 41 L CA 1.539 56.221 54.840 -0.263 0.000 0.790 41 L CB -0.647 41.333 42.059 -0.132 0.000 0.932 41 L HN 0.346 nan 8.230 nan 0.000 0.447 42 T N -5.731 108.712 114.554 -0.185 0.000 2.975 42 T HA 0.147 4.500 4.350 0.005 0.000 0.261 42 T C 0.902 175.471 174.700 -0.218 0.000 0.984 42 T CA -0.212 61.785 62.100 -0.173 0.000 0.911 42 T CB 0.349 69.151 68.868 -0.110 0.000 1.127 42 T HN 0.181 nan 8.240 nan 0.000 0.514 43 K N 0.263 120.529 120.400 -0.222 0.000 3.500 43 K HA -0.131 4.192 4.320 0.005 0.000 0.313 43 K C -0.454 176.114 176.600 -0.054 0.000 1.338 43 K CA 0.708 56.852 56.287 -0.238 0.000 0.963 43 K CB -1.015 31.158 32.500 -0.545 0.000 1.267 43 K HN 0.342 nan 8.250 nan 0.000 0.448 44 R N 0.489 120.977 120.500 -0.020 0.000 2.637 44 R HA 0.340 4.684 4.340 0.005 0.000 0.291 44 R C -0.549 175.809 176.300 0.097 0.000 0.963 44 R CA -0.863 55.255 56.100 0.030 0.000 0.901 44 R CB 0.614 30.906 30.300 -0.014 0.000 1.160 44 R HN 0.005 nan 8.270 nan 0.000 0.457 45 F N 4.060 124.003 119.950 -0.012 0.000 2.438 45 F HA 0.294 4.824 4.527 0.005 0.000 0.360 45 F C -0.346 175.453 175.800 -0.001 0.000 1.118 45 F CA -0.767 57.230 58.000 -0.006 0.000 1.164 45 F CB 0.389 39.393 39.000 0.006 0.000 1.131 45 F HN 0.228 nan 8.300 nan 0.000 0.527 46 I N 6.763 126.988 120.570 -0.575 0.000 2.382 46 I HA 0.116 4.289 4.170 0.005 0.000 0.285 46 I C 0.979 176.640 176.117 -0.760 0.000 1.007 46 I CA -0.268 60.720 61.300 -0.520 0.000 1.142 46 I CB 1.235 39.126 38.000 -0.183 0.000 1.289 46 I HN 0.724 nan 8.210 nan 0.000 0.453 47 S N 2.826 118.056 115.700 -0.784 0.000 2.528 47 S HA 0.075 4.548 4.470 0.005 0.000 0.219 47 S C 0.464 174.964 174.600 -0.168 0.000 0.985 47 S CA 0.001 57.857 58.200 -0.573 0.000 0.914 47 S CB 0.122 63.133 63.200 -0.315 0.000 0.776 47 S HN 0.523 nan 8.310 nan 0.000 0.526 48 E N 0.425 120.559 120.200 -0.110 0.000 2.325 48 E HA 0.488 4.841 4.350 0.005 0.000 0.248 48 E C -2.120 174.515 176.600 0.059 0.000 0.912 48 E CA -0.689 55.703 56.400 -0.014 0.000 0.782 48 E CB 1.101 30.785 29.700 -0.026 0.000 1.264 48 E HN 0.523 nan 8.360 nan 0.000 0.417 49 Y N 1.484 121.749 120.300 -0.058 0.000 2.406 49 Y HA 0.311 4.864 4.550 0.005 0.000 0.340 49 Y C -0.191 175.706 175.900 -0.005 0.000 0.975 49 Y CA -1.317 56.763 58.100 -0.034 0.000 1.056 49 Y CB 1.540 39.975 38.460 -0.040 0.000 1.210 49 Y HN 0.491 nan 8.280 nan 0.000 0.448 50 D N 7.762 127.943 120.400 -0.366 0.000 2.854 50 D HA -0.069 4.574 4.640 0.005 0.000 0.243 50 D C -1.791 174.500 176.300 -0.015 0.000 1.243 50 D CA -0.345 53.540 54.000 -0.191 0.000 0.883 50 D CB 1.176 41.813 40.800 -0.272 0.000 1.145 50 D HN 0.428 nan 8.370 nan 0.000 0.555 51 P HA -0.084 nan 4.420 nan 0.000 0.221 51 P C 0.658 177.995 177.300 0.061 0.000 1.145 51 P CA 0.762 63.901 63.100 0.065 0.000 0.795 51 P CB 0.278 32.007 31.700 0.048 0.000 0.775 52 N N -1.154 117.567 118.700 0.034 0.000 2.299 52 N HA 0.031 4.774 4.740 0.005 0.000 0.187 52 N C 0.366 175.900 175.510 0.040 0.000 1.099 52 N CA -0.041 53.030 53.050 0.034 0.000 0.867 52 N CB 0.029 38.526 38.487 0.016 0.000 0.974 52 N HN 0.153 nan 8.380 nan 0.000 0.477 53 L N 2.351 123.602 121.223 0.047 0.000 2.385 53 L HA 0.149 4.492 4.340 0.005 0.000 0.281 53 L C 0.273 177.218 176.870 0.125 0.000 1.106 53 L CA -0.083 54.795 54.840 0.062 0.000 0.856 53 L CB 0.044 42.124 42.059 0.036 0.000 1.186 53 L HN 0.018 nan 8.230 nan 0.000 0.453 54 E N 4.142 124.390 120.200 0.081 0.000 2.166 54 E HA 0.463 4.816 4.350 0.005 0.000 0.275 54 E C -1.322 175.299 176.600 0.034 0.000 0.941 54 E CA -0.547 55.903 56.400 0.083 0.000 0.784 54 E CB 1.034 30.763 29.700 0.048 0.000 1.115 54 E HN 0.714 nan 8.360 nan 0.000 0.399 55 D N 1.745 122.170 120.400 0.042 0.000 2.639 55 D HA 0.307 4.950 4.640 0.005 0.000 0.271 55 D C -1.489 174.721 176.300 -0.151 0.000 1.254 55 D CA -0.391 53.528 54.000 -0.136 0.000 0.810 55 D CB 2.313 42.926 40.800 -0.311 0.000 1.351 55 D HN 0.364 nan 8.370 nan 0.000 0.427 56 T N 1.412 115.818 114.554 -0.248 0.000 2.771 56 T HA 0.514 4.867 4.350 0.005 0.000 0.281 56 T C -0.778 173.811 174.700 -0.185 0.000 0.982 56 T CA -0.272 61.771 62.100 -0.095 0.000 0.978 56 T CB 0.302 69.116 68.868 -0.089 0.000 0.930 56 T HN 0.116 nan 8.240 nan 0.000 0.447 57 Y N 0.981 121.344 120.300 0.106 0.000 2.352 57 Y HA 0.522 5.076 4.550 0.005 0.000 0.339 57 Y C 0.760 176.742 175.900 0.137 0.000 0.992 57 Y CA -0.859 57.306 58.100 0.108 0.000 1.100 57 Y CB 1.618 40.141 38.460 0.105 0.000 1.192 57 Y HN 0.507 nan 8.280 nan 0.000 0.458 58 S N 1.693 117.531 115.700 0.230 0.000 2.549 58 S HA 0.693 5.166 4.470 0.005 0.000 0.297 58 S C -0.756 173.945 174.600 0.169 0.000 1.115 58 S CA -0.770 57.541 58.200 0.185 0.000 1.059 58 S CB 1.662 64.930 63.200 0.112 0.000 1.046 58 S HN 0.545 nan 8.310 nan 0.000 0.506 59 S N 1.271 117.075 115.700 0.173 0.000 2.543 59 S HA 0.278 4.751 4.470 0.005 0.000 0.273 59 S C -1.747 172.951 174.600 0.163 0.000 1.152 59 S CA -0.674 57.617 58.200 0.152 0.000 0.910 59 S CB 1.010 64.332 63.200 0.203 0.000 1.105 59 S HN 0.686 nan 8.310 nan 0.000 0.465 60 E N 2.839 123.113 120.200 0.124 0.000 2.130 60 E HA 0.349 4.702 4.350 0.005 0.000 0.284 60 E C -0.477 176.197 176.600 0.122 0.000 1.018 60 E CA -0.498 56.001 56.400 0.163 0.000 0.817 60 E CB 0.869 30.649 29.700 0.132 0.000 1.078 60 E HN 0.466 nan 8.360 nan 0.000 0.396 61 E N 1.491 121.768 120.200 0.129 0.000 2.339 61 E HA 0.458 4.811 4.350 0.005 0.000 0.262 61 E C -0.729 175.883 176.600 0.019 0.000 0.934 61 E CA -0.769 55.693 56.400 0.104 0.000 0.802 61 E CB 2.241 32.052 29.700 0.184 0.000 1.275 61 E HN 0.240 nan 8.360 nan 0.000 0.427 62 T N 0.325 114.862 114.554 -0.027 0.000 2.848 62 T HA 0.502 4.855 4.350 0.005 0.000 0.285 62 T C -0.624 173.918 174.700 -0.263 0.000 0.995 62 T CA -0.569 61.470 62.100 -0.102 0.000 0.970 62 T CB 1.334 70.170 68.868 -0.054 0.000 0.976 62 T HN 0.103 nan 8.240 nan 0.000 0.441 63 V N 2.980 122.720 119.914 -0.290 0.000 2.577 63 V HA 0.337 4.460 4.120 0.005 0.000 0.303 63 V C -0.405 175.555 176.094 -0.223 0.000 1.042 63 V CA -0.875 61.198 62.300 -0.378 0.000 0.872 63 V CB 1.639 33.205 31.823 -0.428 0.000 0.998 63 V HN 1.025 nan 8.190 nan 0.000 0.423 64 D N 5.004 125.264 120.400 -0.234 0.000 2.708 64 D HA -0.203 4.440 4.640 0.005 0.000 0.236 64 D C 0.766 177.012 176.300 -0.090 0.000 1.146 64 D CA 1.377 55.276 54.000 -0.170 0.000 0.662 64 D CB -0.795 39.990 40.800 -0.025 0.000 1.059 64 D HN 1.032 nan 8.370 nan 0.000 0.428 65 H N -3.302 115.753 119.070 -0.025 0.000 3.109 65 H HA -0.177 4.382 4.556 0.005 0.000 0.245 65 H C 0.086 175.395 175.328 -0.032 0.000 1.187 65 H CA 1.269 57.305 56.048 -0.019 0.000 1.136 65 H CB -1.086 28.671 29.762 -0.008 0.000 1.243 65 H HN 0.401 nan 8.280 nan 0.000 0.328 66 Q N 0.598 120.394 119.800 -0.006 0.000 2.365 66 Q HA 0.406 4.749 4.340 0.005 0.000 0.269 66 Q C -2.381 173.577 176.000 -0.070 0.000 1.061 66 Q CA -1.856 53.929 55.803 -0.029 0.000 0.816 66 Q CB 2.942 31.656 28.738 -0.039 0.000 1.325 66 Q HN 0.094 nan 8.270 nan 0.000 0.446 67 P HA 0.273 nan 4.420 nan 0.000 0.278 67 P C -0.692 176.519 177.300 -0.149 0.000 1.238 67 P CA -0.323 62.721 63.100 -0.094 0.000 0.794 67 P CB 1.027 32.668 31.700 -0.098 0.000 0.955 68 V N 3.164 123.006 119.914 -0.120 0.000 2.638 68 V HA 0.246 4.369 4.120 0.005 0.000 0.306 68 V C -0.258 175.832 176.094 -0.007 0.000 1.052 68 V CA -0.647 61.588 62.300 -0.109 0.000 0.885 68 V CB 1.527 33.320 31.823 -0.050 0.000 0.999 68 V HN 0.536 nan 8.190 nan 0.000 0.424 69 H N 4.365 123.448 119.070 0.020 0.000 2.741 69 H HA 0.477 5.036 4.556 0.005 0.000 0.282 69 H C -0.428 174.942 175.328 0.069 0.000 1.122 69 H CA -0.598 55.479 56.048 0.048 0.000 1.293 69 H CB 1.271 31.058 29.762 0.041 0.000 1.415 69 H HN 0.435 nan 8.280 nan 0.000 0.472 70 L N 4.110 125.470 121.223 0.228 0.000 2.292 70 L HA 0.384 4.727 4.340 0.005 0.000 0.284 70 L C -0.216 176.794 176.870 0.235 0.000 1.065 70 L CA -0.392 54.573 54.840 0.208 0.000 0.806 70 L CB 0.557 42.771 42.059 0.258 0.000 1.175 70 L HN 0.405 nan 8.230 nan 0.000 0.431 71 R N 3.563 124.203 120.500 0.234 0.000 2.393 71 R HA 0.647 4.990 4.340 0.005 0.000 0.315 71 R C -1.368 175.164 176.300 0.386 0.000 0.952 71 R CA -0.526 55.770 56.100 0.327 0.000 0.842 71 R CB 1.951 32.503 30.300 0.419 0.000 1.163 71 R HN 0.397 nan 8.270 nan 0.000 0.450 72 V N 4.310 124.460 119.914 0.392 0.000 2.313 72 V HA 0.330 4.453 4.120 0.005 0.000 0.278 72 V C -0.043 176.276 176.094 0.375 0.000 1.017 72 V CA -0.588 61.934 62.300 0.369 0.000 0.823 72 V CB 1.352 33.374 31.823 0.332 0.000 1.010 72 V HN 0.753 nan 8.190 nan 0.000 0.443 73 M N 4.432 124.217 119.600 0.309 0.000 2.108 73 M HA 0.330 4.813 4.480 0.005 0.000 0.347 73 M C -0.439 175.932 176.300 0.119 0.000 1.326 73 M CA -0.269 55.097 55.300 0.109 0.000 1.126 73 M CB 0.396 32.895 32.600 -0.169 0.000 1.606 73 M HN 0.689 nan 8.290 nan 0.000 0.462 74 D N 4.770 125.281 120.400 0.184 0.000 2.456 74 D HA 0.186 4.829 4.640 0.005 0.000 0.219 74 D C -0.184 176.173 176.300 0.096 0.000 1.126 74 D CA -0.145 53.941 54.000 0.143 0.000 0.890 74 D CB 0.835 41.762 40.800 0.211 0.000 1.025 74 D HN 0.642 nan 8.370 nan 0.000 0.511 75 T N 0.259 114.820 114.554 0.011 0.000 2.868 75 T HA 0.554 4.907 4.350 0.005 0.000 0.292 75 T C 0.539 175.261 174.700 0.037 0.000 1.028 75 T CA -0.695 61.410 62.100 0.009 0.000 1.059 75 T CB 1.726 70.558 68.868 -0.060 0.000 0.991 75 T HN 0.309 nan 8.240 nan 0.000 0.531 76 A N 1.361 124.219 122.820 0.063 0.000 2.992 76 A HA 0.400 4.723 4.320 0.005 0.000 0.263 76 A C -0.224 177.410 177.584 0.084 0.000 0.928 76 A CA -0.733 51.348 52.037 0.074 0.000 1.061 76 A CB -0.144 18.905 19.000 0.081 0.000 1.173 76 A HN 0.787 nan 8.150 nan 0.000 0.482 77 D N 1.045 121.509 120.400 0.106 0.000 2.488 77 D HA 0.269 4.912 4.640 0.005 0.000 0.238 77 D C 0.197 176.563 176.300 0.111 0.000 1.138 77 D CA 0.899 54.980 54.000 0.135 0.000 0.873 77 D CB 0.834 41.770 40.800 0.226 0.000 1.183 77 D HN 0.425 nan 8.370 nan 0.000 0.458 78 L N 2.136 123.411 121.223 0.086 0.000 2.334 78 L HA 0.229 4.572 4.340 0.005 0.000 0.277 78 L C 1.203 178.113 176.870 0.068 0.000 1.075 78 L CA -0.567 54.315 54.840 0.069 0.000 0.804 78 L CB 0.917 43.005 42.059 0.049 0.000 1.174 78 L HN 0.477 nan 8.230 nan 0.000 0.438 79 D N 0.461 120.898 120.400 0.061 0.000 3.996 79 D HA -0.292 4.351 4.640 0.005 0.000 0.140 79 D C 0.210 176.532 176.300 0.036 0.000 0.829 79 D CA 2.081 56.107 54.000 0.043 0.000 1.111 79 D CB -0.664 40.152 40.800 0.027 0.000 0.516 79 D HN 0.667 nan 8.370 nan 0.000 0.517 80 T N 0.325 114.883 114.554 0.007 0.000 2.837 80 T HA 0.635 4.988 4.350 0.005 0.000 0.285 80 T C -2.600 172.071 174.700 -0.048 0.000 0.984 80 T CA -1.458 60.616 62.100 -0.044 0.000 1.049 80 T CB 1.199 70.038 68.868 -0.050 0.000 0.947 80 T HN 0.176 nan 8.240 nan 0.000 0.472 81 P HA 0.313 nan 4.420 nan 0.000 0.260 81 P C -0.392 176.899 177.300 -0.014 0.000 1.185 81 P CA 0.320 63.363 63.100 -0.094 0.000 0.763 81 P CB 0.053 31.513 31.700 -0.400 0.000 0.776 82 R N 2.224 122.758 120.500 0.057 0.000 2.867 82 R HA 0.545 4.888 4.340 0.005 0.000 0.268 82 R C 0.372 176.688 176.300 0.026 0.000 1.014 82 R CA -0.677 55.438 56.100 0.025 0.000 0.946 82 R CB -0.491 29.821 30.300 0.021 0.000 1.208 82 R HN 0.413 nan 8.270 nan 0.000 0.477 83 N N -0.625 118.063 118.700 -0.021 0.000 2.721 83 N HA -0.195 4.548 4.740 0.005 0.000 0.249 83 N C 0.754 176.171 175.510 -0.155 0.000 1.072 83 N CA 0.962 53.979 53.050 -0.055 0.000 0.710 83 N CB -2.402 36.073 38.487 -0.019 0.000 0.993 83 N HN 0.713 nan 8.380 nan 0.000 0.547 84 C N -0.616 118.543 119.300 -0.235 0.000 2.432 84 C HA -0.063 4.400 4.460 0.005 0.000 0.282 84 C C 2.271 176.797 174.990 -0.773 0.000 1.388 84 C CA 0.380 59.039 59.018 -0.599 0.000 1.777 84 C CB -0.624 26.887 27.740 -0.381 0.000 1.882 84 C HN 0.491 nan 8.230 nan 0.000 0.520 85 E N 1.146 121.112 120.200 -0.390 0.000 2.265 85 E HA -0.181 4.172 4.350 0.005 0.000 0.196 85 E C 2.358 178.831 176.600 -0.213 0.000 0.996 85 E CA 0.705 56.940 56.400 -0.276 0.000 0.832 85 E CB -0.337 29.288 29.700 -0.124 0.000 0.756 85 E HN 0.706 nan 8.360 nan 0.000 0.491 86 R N 0.324 120.689 120.500 -0.225 0.000 2.159 86 R HA -0.210 4.133 4.340 0.005 0.000 0.237 86 R C 1.463 177.754 176.300 -0.015 0.000 1.131 86 R CA 1.861 57.891 56.100 -0.116 0.000 0.982 86 R CB -0.519 29.729 30.300 -0.087 0.000 0.868 86 R HN 0.501 nan 8.270 nan 0.000 0.453 87 Y N -2.331 118.019 120.300 0.083 0.000 2.467 87 Y HA 0.371 4.924 4.550 0.005 0.000 0.259 87 Y C 1.906 178.015 175.900 0.348 0.000 1.084 87 Y CA -0.710 57.544 58.100 0.257 0.000 1.275 87 Y CB -0.159 38.483 38.460 0.302 0.000 1.208 87 Y HN -0.195 nan 8.280 nan 0.000 0.511 88 L N 1.112 122.360 121.223 0.042 0.000 2.131 88 L HA -0.147 4.196 4.340 0.005 0.000 0.210 88 L C 0.884 177.816 176.870 0.103 0.000 1.092 88 L CA 1.461 56.287 54.840 -0.023 0.000 0.759 88 L CB -0.269 41.344 42.059 -0.743 0.000 0.903 88 L HN 0.365 nan 8.230 nan 0.000 0.435 89 N N -2.321 116.452 118.700 0.122 0.000 2.204 89 N HA -0.021 4.722 4.740 0.005 0.000 0.219 89 N C 0.864 176.488 175.510 0.189 0.000 1.151 89 N CA 0.081 53.240 53.050 0.183 0.000 0.867 89 N CB 0.570 39.154 38.487 0.162 0.000 1.043 89 N HN 0.402 nan 8.380 nan 0.000 0.516 90 W N 1.201 122.501 121.300 0.000 0.000 3.033 90 W HA 0.470 5.132 4.660 0.004 0.000 0.250 90 W C 0.278 176.657 176.519 -0.234 0.000 1.105 90 W CA 0.191 57.491 57.345 -0.075 0.000 1.655 90 W CB -0.064 29.386 29.460 -0.016 0.000 1.001 90 W HN -0.141 nan 8.180 nan 0.000 0.653 91 A N 0.804 123.522 122.820 -0.169 0.000 2.425 91 A HA 0.157 4.481 4.320 0.005 0.000 0.249 91 A C -0.022 177.140 177.584 -0.703 0.000 1.084 91 A CA 0.338 51.977 52.037 -0.663 0.000 0.781 91 A CB 0.044 18.596 19.000 -0.746 0.000 1.019 91 A HN 0.544 nan 8.150 nan 0.000 0.490 92 H N 0.553 119.326 119.070 -0.496 0.000 2.562 92 H HA 0.479 5.038 4.556 0.004 0.000 0.267 92 H C 0.627 175.789 175.328 -0.276 0.000 0.959 92 H CA 0.941 56.805 56.048 -0.307 0.000 1.204 92 H CB 0.434 30.036 29.762 -0.266 0.000 1.430 92 H HN 0.847 nan 8.280 nan 0.000 0.545 93 A N 0.073 122.683 122.820 -0.350 0.000 2.601 93 A HA 0.541 4.864 4.320 0.005 0.000 0.291 93 A C -1.905 175.318 177.584 -0.601 0.000 1.075 93 A CA -0.721 51.135 52.037 -0.301 0.000 0.671 93 A CB 0.871 19.799 19.000 -0.120 0.000 1.277 93 A HN 0.079 nan 8.150 nan 0.000 0.417 94 F N 0.166 120.098 119.950 -0.030 0.000 2.520 94 F HA 0.653 5.183 4.527 0.005 0.000 0.322 94 F C -0.123 175.608 175.800 -0.115 0.000 1.103 94 F CA -0.541 57.419 58.000 -0.067 0.000 0.926 94 F CB 2.017 40.994 39.000 -0.038 0.000 1.154 94 F HN 0.376 nan 8.300 nan 0.000 0.453 95 L N 4.051 125.261 121.223 -0.021 0.000 2.287 95 L HA 0.632 4.975 4.340 0.005 0.000 0.287 95 L C -0.900 175.923 176.870 -0.079 0.000 1.022 95 L CA -0.976 53.797 54.840 -0.111 0.000 0.814 95 L CB 1.545 43.416 42.059 -0.314 0.000 1.217 95 L HN 0.296 nan 8.230 nan 0.000 0.420 96 V N 4.544 124.436 119.914 -0.036 0.000 2.334 96 V HA 0.339 4.462 4.120 0.005 0.000 0.281 96 V C 0.118 176.219 176.094 0.012 0.000 1.016 96 V CA -0.597 61.668 62.300 -0.058 0.000 0.832 96 V CB 1.905 33.717 31.823 -0.018 0.000 0.999 96 V HN 0.438 nan 8.190 nan 0.000 0.439 97 V N 6.490 126.383 119.914 -0.036 0.000 2.427 97 V HA 0.574 4.697 4.120 0.005 0.000 0.286 97 V C -0.443 175.730 176.094 0.132 0.000 1.034 97 V CA -0.629 61.669 62.300 -0.004 0.000 0.893 97 V CB 1.114 32.901 31.823 -0.060 0.000 0.982 97 V HN 0.865 nan 8.190 nan 0.000 0.452 98 Y N 1.606 121.974 120.300 0.114 0.000 2.633 98 Y HA 0.815 5.368 4.550 0.005 0.000 0.339 98 Y C -0.053 175.932 175.900 0.143 0.000 1.045 98 Y CA -1.375 56.819 58.100 0.156 0.000 1.098 98 Y CB 1.719 40.337 38.460 0.264 0.000 1.296 98 Y HN 0.442 nan 8.280 nan 0.000 0.494 99 S N 0.650 116.511 115.700 0.268 0.000 2.480 99 S HA 0.323 4.796 4.470 0.005 0.000 0.286 99 S C 0.874 175.646 174.600 0.286 0.000 1.180 99 S CA -0.286 58.006 58.200 0.153 0.000 1.075 99 S CB 0.867 64.151 63.200 0.141 0.000 0.996 99 S HN 1.131 nan 8.310 nan 0.000 0.487 100 V N 2.073 122.074 119.914 0.145 0.000 2.720 100 V HA -0.033 4.090 4.120 0.005 0.000 0.256 100 V C 1.480 177.665 176.094 0.151 0.000 1.082 100 V CA 1.876 64.295 62.300 0.198 0.000 1.101 100 V CB -0.919 30.969 31.823 0.108 0.000 0.693 100 V HN 0.895 nan 8.190 nan 0.000 0.479 101 D N 0.382 120.865 120.400 0.139 0.000 2.328 101 D HA 0.106 4.749 4.640 0.005 0.000 0.226 101 D C 0.873 177.246 176.300 0.122 0.000 1.066 101 D CA 0.738 54.815 54.000 0.128 0.000 0.861 101 D CB 0.071 40.948 40.800 0.128 0.000 0.912 101 D HN 0.519 nan 8.370 nan 0.000 0.521 102 S N -0.271 115.522 115.700 0.155 0.000 2.774 102 S HA 0.390 4.863 4.470 0.005 0.000 0.297 102 S C 0.574 175.282 174.600 0.180 0.000 1.143 102 S CA -0.825 57.467 58.200 0.152 0.000 1.090 102 S CB 1.360 64.655 63.200 0.158 0.000 1.019 102 S HN 0.008 nan 8.310 nan 0.000 0.482 103 R N 2.893 123.473 120.500 0.133 0.000 2.081 103 R HA -0.056 4.287 4.340 0.005 0.000 0.235 103 R C 2.126 178.533 176.300 0.178 0.000 1.131 103 R CA 2.408 58.598 56.100 0.149 0.000 0.960 103 R CB -0.944 29.416 30.300 0.099 0.000 0.856 103 R HN 0.581 nan 8.270 nan 0.000 0.436 104 Q N -0.387 119.492 119.800 0.132 0.000 2.061 104 Q HA -0.169 4.174 4.340 0.005 0.000 0.204 104 Q C 2.387 178.467 176.000 0.132 0.000 0.984 104 Q CA 1.828 57.697 55.803 0.110 0.000 0.846 104 Q CB -0.896 27.895 28.738 0.088 0.000 0.902 104 Q HN 0.848 nan 8.270 nan 0.000 0.421 105 S N -0.361 115.447 115.700 0.179 0.000 2.402 105 S HA -0.130 4.343 4.470 0.005 0.000 0.229 105 S C 1.700 176.453 174.600 0.256 0.000 1.021 105 S CA 1.306 59.640 58.200 0.223 0.000 0.974 105 S CB -0.507 62.848 63.200 0.257 0.000 0.800 105 S HN 0.520 nan 8.310 nan 0.000 0.484 106 F N 3.012 122.982 119.950 0.033 0.000 2.163 106 F HA 0.029 4.560 4.527 0.005 0.000 0.297 106 F C 1.853 177.569 175.800 -0.141 0.000 1.094 106 F CA 1.575 59.429 58.000 -0.243 0.000 1.290 106 F CB -0.542 38.235 39.000 -0.371 0.000 1.017 106 F HN 0.120 nan 8.300 nan 0.000 0.483 107 D N -0.251 120.094 120.400 -0.091 0.000 2.117 107 D HA -0.159 4.484 4.640 0.005 0.000 0.197 107 D C 2.470 178.692 176.300 -0.130 0.000 0.987 107 D CA 1.652 55.560 54.000 -0.153 0.000 0.829 107 D CB -0.487 40.295 40.800 -0.029 0.000 0.961 107 D HN 0.249 nan 8.370 nan 0.000 0.460 108 S N 0.526 116.208 115.700 -0.030 0.000 2.370 108 S HA -0.188 4.285 4.470 0.005 0.000 0.226 108 S C 2.180 176.819 174.600 0.064 0.000 1.033 108 S CA 1.560 59.770 58.200 0.016 0.000 1.011 108 S CB -0.312 62.962 63.200 0.122 0.000 0.852 108 S HN 0.425 nan 8.310 nan 0.000 0.457 109 S N 2.293 118.031 115.700 0.064 0.000 2.383 109 S HA -0.169 4.305 4.470 0.005 0.000 0.229 109 S C 2.043 176.586 174.600 -0.097 0.000 1.030 109 S CA 1.663 59.916 58.200 0.087 0.000 1.002 109 S CB -0.817 62.446 63.200 0.106 0.000 0.829 109 S HN 0.643 nan 8.310 nan 0.000 0.467 110 S N 1.758 117.307 115.700 -0.252 0.000 2.382 110 S HA -0.091 4.382 4.470 0.005 0.000 0.228 110 S C 2.002 176.441 174.600 -0.269 0.000 1.027 110 S CA 1.361 59.390 58.200 -0.285 0.000 0.991 110 S CB -1.150 61.931 63.200 -0.198 0.000 0.823 110 S HN 0.562 nan 8.310 nan 0.000 0.469 111 S N 0.923 116.500 115.700 -0.205 0.000 2.382 111 S HA -0.013 4.460 4.470 0.005 0.000 0.228 111 S C 1.548 175.959 174.600 -0.315 0.000 1.027 111 S CA 1.334 59.388 58.200 -0.244 0.000 0.991 111 S CB -0.623 62.412 63.200 -0.275 0.000 0.823 111 S HN 0.665 nan 8.310 nan 0.000 0.469 112 Y N 1.763 121.954 120.300 -0.180 0.000 2.200 112 Y HA 0.000 4.553 4.550 0.005 0.000 0.290 112 Y C 2.142 177.858 175.900 -0.307 0.000 1.137 112 Y CA 0.675 58.663 58.100 -0.187 0.000 1.163 112 Y CB -0.631 37.739 38.460 -0.151 0.000 0.988 112 Y HN 0.146 nan 8.280 nan 0.000 0.518 113 L N -0.431 120.586 121.223 -0.344 0.000 2.046 113 L HA -0.206 4.137 4.340 0.005 0.000 0.208 113 L C 2.398 178.846 176.870 -0.705 0.000 1.077 113 L CA 1.251 55.649 54.840 -0.737 0.000 0.747 113 L CB -0.471 40.761 42.059 -1.379 0.000 0.896 113 L HN 0.212 nan 8.230 nan 0.000 0.432 114 E N 0.279 120.167 120.200 -0.520 0.000 2.051 114 E HA -0.205 4.148 4.350 0.005 0.000 0.192 114 E C 2.369 178.950 176.600 -0.032 0.000 0.991 114 E CA 1.178 57.553 56.400 -0.043 0.000 0.799 114 E CB -0.322 29.401 29.700 0.037 0.000 0.748 114 E HN 0.473 nan 8.360 nan 0.000 0.449 115 L N 0.627 121.795 121.223 -0.091 0.000 1.989 115 L HA -0.222 4.121 4.340 0.005 0.000 0.211 115 L C 2.664 179.516 176.870 -0.031 0.000 1.071 115 L CA 1.027 55.836 54.840 -0.051 0.000 0.749 115 L CB -0.500 41.523 42.059 -0.060 0.000 0.890 115 L HN 0.121 nan 8.230 nan 0.000 0.431 116 L N -0.717 120.445 121.223 -0.101 0.000 2.043 116 L HA -0.270 4.073 4.340 0.005 0.000 0.212 116 L C 2.840 179.716 176.870 0.010 0.000 1.075 116 L CA 1.372 56.134 54.840 -0.130 0.000 0.752 116 L CB -0.845 41.047 42.059 -0.279 0.000 0.891 116 L HN 0.301 nan 8.230 nan 0.000 0.432 117 A N 0.159 123.003 122.820 0.039 0.000 1.873 117 A HA -0.150 4.173 4.320 0.005 0.000 0.215 117 A C 2.253 179.893 177.584 0.094 0.000 1.186 117 A CA 1.355 53.460 52.037 0.114 0.000 0.616 117 A CB -0.725 18.411 19.000 0.226 0.000 0.823 117 A HN 0.334 nan 8.150 nan 0.000 0.442 118 L N -1.574 119.699 121.223 0.083 0.000 2.012 118 L HA -0.256 4.087 4.340 0.005 0.000 0.210 118 L C 2.674 179.589 176.870 0.075 0.000 1.073 118 L CA 2.002 56.882 54.840 0.067 0.000 0.748 118 L CB -0.784 41.307 42.059 0.054 0.000 0.891 118 L HN 0.594 nan 8.230 nan 0.000 0.431 119 H N -0.095 118.977 119.070 0.004 0.000 2.290 119 H HA -0.181 4.378 4.556 0.005 0.000 0.298 119 H C 2.170 177.516 175.328 0.030 0.000 1.087 119 H CA 1.747 57.802 56.048 0.012 0.000 1.291 119 H CB -0.080 29.686 29.762 0.006 0.000 1.369 119 H HN 0.312 nan 8.280 nan 0.000 0.492 120 A N 0.509 123.380 122.820 0.086 0.000 1.903 120 A HA -0.283 4.040 4.320 0.005 0.000 0.219 120 A C 2.553 180.133 177.584 -0.008 0.000 1.191 120 A CA 3.232 55.296 52.037 0.044 0.000 0.638 120 A CB -1.412 17.640 19.000 0.087 0.000 0.823 120 A HN 0.626 nan 8.150 nan 0.000 0.451 121 K N -0.168 120.234 120.400 0.003 0.000 2.057 121 K HA -0.145 4.178 4.320 0.005 0.000 0.207 121 K C 1.798 178.375 176.600 -0.038 0.000 1.049 121 K CA 1.864 58.147 56.287 -0.007 0.000 0.931 121 K CB -0.780 31.725 32.500 0.008 0.000 0.714 121 K HN 0.779 nan 8.250 nan 0.000 0.440 122 E N -0.258 119.898 120.200 -0.073 0.000 2.158 122 E HA -0.074 4.279 4.350 0.005 0.000 0.191 122 E C 2.055 178.575 176.600 -0.133 0.000 0.982 122 E CA 1.567 57.910 56.400 -0.095 0.000 0.823 122 E CB 0.236 29.877 29.700 -0.099 0.000 0.766 122 E HN 0.786 nan 8.360 nan 0.000 0.468 123 T N -2.993 111.437 114.554 -0.207 0.000 3.010 123 T HA 0.050 4.403 4.350 0.005 0.000 0.257 123 T C 0.745 175.390 174.700 -0.092 0.000 1.020 123 T CA -0.286 61.696 62.100 -0.196 0.000 0.938 123 T CB 0.593 69.221 68.868 -0.400 0.000 1.049 123 T HN -0.108 nan 8.240 nan 0.000 0.522 124 Q N -0.490 119.273 119.800 -0.062 0.000 2.406 124 Q HA -0.180 4.163 4.340 0.005 0.000 0.236 124 Q C 0.515 176.523 176.000 0.014 0.000 0.799 124 Q CA 1.281 57.075 55.803 -0.014 0.000 1.286 124 Q CB -2.589 26.145 28.738 -0.007 0.000 1.615 124 Q HN 0.942 nan 8.270 nan 0.000 0.621 125 R N 0.918 121.430 120.500 0.021 0.000 2.370 125 R HA 0.600 4.943 4.340 0.005 0.000 0.309 125 R C 0.722 177.084 176.300 0.104 0.000 1.059 125 R CA 0.944 57.094 56.100 0.083 0.000 0.981 125 R CB -0.135 30.256 30.300 0.152 0.000 0.972 125 R HN 0.445 nan 8.270 nan 0.000 0.437 126 S N 0.824 116.582 115.700 0.097 0.000 2.466 126 S HA 0.622 5.095 4.470 0.005 0.000 0.313 126 S C 0.209 174.886 174.600 0.128 0.000 1.078 126 S CA 0.119 58.380 58.200 0.101 0.000 1.115 126 S CB -0.238 63.005 63.200 0.072 0.000 1.006 126 S HN 1.856 nan 8.310 nan 0.000 0.487 127 I N 2.919 123.598 120.570 0.181 0.000 2.382 127 I HA 0.791 4.964 4.170 0.005 0.000 0.286 127 I C -2.403 173.861 176.117 0.244 0.000 1.002 127 I CA -2.578 58.861 61.300 0.231 0.000 1.135 127 I CB 0.915 39.156 38.000 0.402 0.000 1.288 127 I HN 0.525 nan 8.210 nan 0.000 0.448 128 P HA 0.560 nan 4.420 nan 0.000 0.269 128 P C -0.369 177.062 177.300 0.219 0.000 1.209 128 P CA 0.132 63.326 63.100 0.157 0.000 0.776 128 P CB 1.326 33.083 31.700 0.095 0.000 0.876 129 A N 2.752 125.686 122.820 0.191 0.000 2.386 129 A HA 0.644 4.967 4.320 0.005 0.000 0.311 129 A C -1.159 176.512 177.584 0.146 0.000 1.068 129 A CA -0.638 51.514 52.037 0.191 0.000 0.743 129 A CB 0.825 19.916 19.000 0.152 0.000 1.258 129 A HN 0.393 nan 8.150 nan 0.000 0.429 130 L N 2.011 123.308 121.223 0.122 0.000 2.333 130 L HA 0.499 4.842 4.340 0.005 0.000 0.280 130 L C -0.471 176.485 176.870 0.143 0.000 1.004 130 L CA -0.347 54.580 54.840 0.146 0.000 0.820 130 L CB 1.539 43.659 42.059 0.103 0.000 1.247 130 L HN 0.675 nan 8.230 nan 0.000 0.416 131 L N 5.033 126.394 121.223 0.230 0.000 2.265 131 L HA 0.510 4.853 4.340 0.005 0.000 0.288 131 L C -0.928 176.105 176.870 0.271 0.000 1.058 131 L CA 0.151 55.176 54.840 0.308 0.000 0.809 131 L CB 0.465 42.809 42.059 0.475 0.000 1.179 131 L HN 0.431 nan 8.230 nan 0.000 0.429 132 L N 5.512 126.811 121.223 0.127 0.000 2.305 132 L HA 0.509 4.852 4.340 0.005 0.000 0.284 132 L C 0.656 177.333 176.870 -0.322 0.000 1.013 132 L CA -0.693 54.097 54.840 -0.083 0.000 0.819 132 L CB 1.546 43.531 42.059 -0.123 0.000 1.227 132 L HN 0.784 nan 8.230 nan 0.000 0.417 133 G N 1.892 110.404 108.800 -0.481 0.000 2.530 133 G HA2 0.126 4.089 3.960 0.005 0.000 0.313 133 G HA3 0.126 4.089 3.960 0.005 0.000 0.313 133 G C -0.152 174.503 174.900 -0.409 0.000 0.971 133 G CA -0.267 44.318 45.100 -0.858 0.000 1.237 133 G HN 0.585 nan 8.290 nan 0.000 0.446 134 N N 1.361 119.855 118.700 -0.344 0.000 2.381 134 N HA 0.189 4.932 4.740 0.005 0.000 0.254 134 N C 0.738 176.195 175.510 -0.088 0.000 1.264 134 N CA -0.270 52.687 53.050 -0.155 0.000 0.942 134 N CB 0.321 38.751 38.487 -0.094 0.000 1.190 134 N HN 0.507 nan 8.380 nan 0.000 0.495 135 K N -0.251 120.118 120.400 -0.051 0.000 3.161 135 K HA -0.184 4.139 4.320 0.005 0.000 0.270 135 K C 0.420 177.010 176.600 -0.016 0.000 1.115 135 K CA 0.294 56.565 56.287 -0.026 0.000 0.789 135 K CB -1.875 30.634 32.500 0.015 0.000 1.256 135 K HN 0.422 nan 8.250 nan 0.000 0.492 136 L N 1.942 123.144 121.223 -0.036 0.000 2.191 136 L HA -0.153 4.190 4.340 0.005 0.000 0.212 136 L C 2.181 179.041 176.870 -0.017 0.000 1.103 136 L CA 2.454 57.279 54.840 -0.025 0.000 0.769 136 L CB -0.276 41.759 42.059 -0.040 0.000 0.908 136 L HN 0.402 nan 8.230 nan 0.000 0.438 137 D N -0.993 119.390 120.400 -0.028 0.000 2.265 137 D HA -0.239 4.404 4.640 0.005 0.000 0.208 137 D C 1.249 177.564 176.300 0.024 0.000 0.977 137 D CA 0.934 54.920 54.000 -0.023 0.000 0.871 137 D CB -0.249 40.512 40.800 -0.064 0.000 0.925 137 D HN 0.367 nan 8.370 nan 0.000 0.485 138 M N 0.511 120.148 119.600 0.061 0.000 2.637 138 M HA 0.337 4.820 4.480 0.005 0.000 0.286 138 M C 1.590 177.959 176.300 0.115 0.000 1.246 138 M CA -0.529 54.880 55.300 0.181 0.000 0.978 138 M CB 0.129 32.861 32.600 0.220 0.000 1.417 138 M HN 0.050 nan 8.290 nan 0.000 0.487 139 A N 0.340 123.168 122.820 0.013 0.000 1.948 139 A HA -0.233 4.090 4.320 0.005 0.000 0.220 139 A C 2.105 179.624 177.584 -0.108 0.000 1.177 139 A CA 1.822 53.843 52.037 -0.028 0.000 0.636 139 A CB -0.596 18.381 19.000 -0.038 0.000 0.815 139 A HN 0.610 nan 8.150 nan 0.000 0.449 140 Q N -1.616 118.026 119.800 -0.263 0.000 2.197 140 Q HA -0.212 4.131 4.340 0.005 0.000 0.207 140 Q C 0.302 175.958 176.000 -0.573 0.000 0.984 140 Q CA 1.753 57.236 55.803 -0.534 0.000 0.869 140 Q CB -0.129 28.076 28.738 -0.889 0.000 0.906 140 Q HN 0.841 nan 8.270 nan 0.000 0.426 141 Y N -0.145 120.159 120.300 0.007 0.000 2.708 141 Y HA 0.337 4.890 4.550 0.005 0.000 0.287 141 Y C -0.154 175.755 175.900 0.015 0.000 1.145 141 Y CA -0.577 57.529 58.100 0.011 0.000 1.249 141 Y CB 0.140 38.609 38.460 0.015 0.000 1.152 141 Y HN -0.130 nan 8.280 nan 0.000 0.532 142 R N 1.287 121.833 120.500 0.077 0.000 2.566 142 R HA -0.079 4.264 4.340 0.005 0.000 0.273 142 R C 0.816 177.149 176.300 0.055 0.000 0.981 142 R CA 0.748 56.884 56.100 0.059 0.000 1.091 142 R CB 0.418 30.727 30.300 0.016 0.000 0.924 142 R HN 0.549 nan 8.270 nan 0.000 0.411 143 Q N 0.993 120.823 119.800 0.050 0.000 2.350 143 Q HA 0.123 4.466 4.340 0.005 0.000 0.225 143 Q C -0.385 175.586 176.000 -0.049 0.000 0.878 143 Q CA 0.354 56.169 55.803 0.020 0.000 0.935 143 Q CB 1.166 29.932 28.738 0.046 0.000 1.099 143 Q HN 0.310 nan 8.270 nan 0.000 0.527 144 V N 1.626 121.492 119.914 -0.080 0.000 2.588 144 V HA 0.252 4.375 4.120 0.005 0.000 0.304 144 V C 0.200 176.220 176.094 -0.124 0.000 1.042 144 V CA -0.913 61.244 62.300 -0.238 0.000 0.877 144 V CB 1.614 33.142 31.823 -0.492 0.000 0.996 144 V HN 0.202 nan 8.190 nan 0.000 0.425 145 T N 0.603 115.076 114.554 -0.136 0.000 2.882 145 T HA 0.258 4.611 4.350 0.005 0.000 0.287 145 T C 1.079 175.765 174.700 -0.025 0.000 1.014 145 T CA -0.313 61.752 62.100 -0.058 0.000 1.049 145 T CB 1.331 70.166 68.868 -0.055 0.000 1.001 145 T HN 0.700 nan 8.240 nan 0.000 0.525 146 K N 0.865 121.299 120.400 0.057 0.000 2.044 146 K HA -0.188 4.135 4.320 0.005 0.000 0.210 146 K C 2.470 179.080 176.600 0.016 0.000 1.049 146 K CA 1.539 57.919 56.287 0.156 0.000 0.927 146 K CB -0.936 31.663 32.500 0.164 0.000 0.713 146 K HN 0.760 nan 8.250 nan 0.000 0.443 147 A N 1.272 124.078 122.820 -0.024 0.000 1.917 147 A HA -0.248 4.075 4.320 0.005 0.000 0.219 147 A C 1.873 179.383 177.584 -0.123 0.000 1.182 147 A CA 2.059 54.058 52.037 -0.064 0.000 0.633 147 A CB -0.605 18.370 19.000 -0.041 0.000 0.819 147 A HN 0.545 nan 8.150 nan 0.000 0.448 148 E N -0.931 119.184 120.200 -0.140 0.000 2.153 148 E HA -0.093 4.260 4.350 0.005 0.000 0.194 148 E C 2.104 178.609 176.600 -0.159 0.000 0.988 148 E CA 0.693 57.003 56.400 -0.150 0.000 0.811 148 E CB -0.323 29.227 29.700 -0.249 0.000 0.746 148 E HN 0.640 nan 8.360 nan 0.000 0.466 149 G N 0.702 109.287 108.800 -0.358 0.000 2.404 149 G HA2 -0.217 3.747 3.960 0.005 0.000 0.215 149 G HA3 -0.217 3.747 3.960 0.005 0.000 0.215 149 G C 1.727 175.971 174.900 -1.093 0.000 1.174 149 G CA 0.593 45.260 45.100 -0.722 0.000 0.780 149 G HN 0.117 nan 8.290 nan 0.000 0.537 150 V N 1.752 121.119 119.914 -0.911 0.000 2.282 150 V HA -0.224 3.899 4.120 0.005 0.000 0.249 150 V C 3.345 179.317 176.094 -0.202 0.000 1.057 150 V CA 2.240 64.290 62.300 -0.417 0.000 1.032 150 V CB -0.960 30.766 31.823 -0.162 0.000 0.645 150 V HN 0.481 nan 8.190 nan 0.000 0.447 151 A N -0.395 122.337 122.820 -0.147 0.000 1.902 151 A HA -0.180 4.143 4.320 0.005 0.000 0.217 151 A C 2.156 179.722 177.584 -0.030 0.000 1.181 151 A CA 2.047 54.046 52.037 -0.064 0.000 0.623 151 A CB -0.569 18.410 19.000 -0.036 0.000 0.818 151 A HN 0.456 nan 8.150 nan 0.000 0.443 152 L N -0.087 121.140 121.223 0.007 0.000 2.017 152 L HA -0.064 4.279 4.340 0.005 0.000 0.208 152 L C 2.657 179.595 176.870 0.113 0.000 1.073 152 L CA 2.310 57.181 54.840 0.052 0.000 0.745 152 L CB -0.950 41.115 42.059 0.010 0.000 0.894 152 L HN 0.338 nan 8.230 nan 0.000 0.432 153 A N -0.424 122.428 122.820 0.053 0.000 1.908 153 A HA -0.115 4.208 4.320 0.005 0.000 0.218 153 A C 2.367 180.011 177.584 0.100 0.000 1.181 153 A CA 1.625 53.737 52.037 0.126 0.000 0.627 153 A CB -1.676 17.388 19.000 0.108 0.000 0.818 153 A HN 0.557 nan 8.150 nan 0.000 0.445 154 G N -0.493 108.318 108.800 0.019 0.000 2.469 154 G HA2 -0.273 3.690 3.960 0.005 0.000 0.220 154 G HA3 -0.273 3.690 3.960 0.005 0.000 0.220 154 G C 1.716 176.573 174.900 -0.071 0.000 1.136 154 G CA 1.009 46.098 45.100 -0.018 0.000 0.759 154 G HN 0.607 nan 8.290 nan 0.000 0.562 155 R N -1.055 119.366 120.500 -0.131 0.000 2.189 155 R HA 0.055 4.398 4.340 0.005 0.000 0.223 155 R C 1.169 177.086 176.300 -0.637 0.000 1.092 155 R CA 0.870 56.726 56.100 -0.407 0.000 0.989 155 R CB -0.157 29.816 30.300 -0.545 0.000 0.876 155 R HN 0.474 nan 8.270 nan 0.000 0.457 156 F N -1.481 118.462 119.950 -0.012 0.000 2.746 156 F HA 0.329 4.859 4.527 0.005 0.000 0.320 156 F C 1.199 177.009 175.800 0.018 0.000 1.097 156 F CA 0.035 58.036 58.000 0.002 0.000 1.195 156 F CB 1.123 40.124 39.000 0.002 0.000 1.056 156 F HN 0.050 nan 8.300 nan 0.000 0.562 157 G N 1.482 110.354 108.800 0.120 0.000 2.225 157 G HA2 -0.333 3.631 3.960 0.005 0.000 0.267 157 G HA3 -0.333 3.631 3.960 0.005 0.000 0.267 157 G C 0.329 175.300 174.900 0.118 0.000 1.024 157 G CA 0.283 45.439 45.100 0.093 0.000 0.784 157 G HN 0.569 nan 8.290 nan 0.000 0.507 158 C N -1.308 118.083 119.300 0.151 0.000 2.345 158 C HA 0.888 5.351 4.460 0.005 0.000 0.370 158 C C 1.171 176.242 174.990 0.135 0.000 1.209 158 C CA -1.914 57.194 59.018 0.150 0.000 2.133 158 C CB 0.882 28.724 27.740 0.171 0.000 2.293 158 C HN 0.437 nan 8.230 nan 0.000 0.544 159 L N 0.977 122.279 121.223 0.132 0.000 2.453 159 L HA 0.468 4.811 4.340 0.005 0.000 0.261 159 L C -0.250 176.699 176.870 0.131 0.000 1.179 159 L CA -0.007 54.884 54.840 0.085 0.000 0.813 159 L CB 0.521 42.658 42.059 0.129 0.000 1.110 159 L HN 0.748 nan 8.230 nan 0.000 0.466 160 F N 1.820 121.616 119.950 -0.257 0.000 2.557 160 F HA 0.607 5.137 4.527 0.005 0.000 0.316 160 F C -1.347 174.138 175.800 -0.525 0.000 1.141 160 F CA -0.891 57.001 58.000 -0.179 0.000 0.922 160 F CB 1.220 40.184 39.000 -0.061 0.000 1.194 160 F HN 0.072 nan 8.300 nan 0.000 0.443 161 F N 3.134 122.617 119.950 -0.779 0.000 2.576 161 F HA 0.480 5.010 4.527 0.005 0.000 0.313 161 F C -0.403 174.853 175.800 -0.906 0.000 1.078 161 F CA -0.838 56.744 58.000 -0.697 0.000 0.921 161 F CB 2.119 40.934 39.000 -0.309 0.000 1.232 161 F HN 0.337 nan 8.300 nan 0.000 0.459 162 E N 2.075 122.019 120.200 -0.427 0.000 2.175 162 E HA 0.630 4.983 4.350 0.005 0.000 0.278 162 E C -1.080 175.445 176.600 -0.125 0.000 0.969 162 E CA -0.745 55.491 56.400 -0.273 0.000 0.796 162 E CB 2.378 31.983 29.700 -0.158 0.000 1.104 162 E HN 0.471 nan 8.360 nan 0.000 0.395 163 V N -0.620 119.222 119.914 -0.119 0.000 3.160 163 V HA 0.793 4.916 4.120 0.005 0.000 0.310 163 V C -0.736 175.321 176.094 -0.062 0.000 1.181 163 V CA -0.796 61.462 62.300 -0.070 0.000 1.047 163 V CB 2.084 33.864 31.823 -0.072 0.000 1.068 163 V HN 0.528 nan 8.190 nan 0.000 0.441 164 S N 0.303 115.979 115.700 -0.039 0.000 2.571 164 S HA 0.741 5.214 4.470 0.005 0.000 0.284 164 S C 0.716 175.285 174.600 -0.051 0.000 1.128 164 S CA 0.094 58.258 58.200 -0.059 0.000 0.970 164 S CB 1.721 64.876 63.200 -0.076 0.000 1.039 164 S HN 1.963 nan 8.310 nan 0.000 0.485 165 A N 2.408 125.197 122.820 -0.052 0.000 2.121 165 A HA 0.047 4.370 4.320 0.005 0.000 0.218 165 A C 1.504 179.012 177.584 -0.127 0.000 1.154 165 A CA 1.228 53.274 52.037 0.016 0.000 0.679 165 A CB -1.051 18.059 19.000 0.183 0.000 0.795 165 A HN 1.381 nan 8.150 nan 0.000 0.458 166 C N -1.613 117.439 119.300 -0.413 0.000 2.548 166 C HA 0.772 5.235 4.460 0.005 0.000 0.297 166 C C 0.477 175.344 174.990 -0.205 0.000 1.422 166 C CA -1.225 57.504 59.018 -0.482 0.000 1.785 166 C CB -2.075 25.042 27.740 -1.039 0.000 2.593 166 C HN 0.347 nan 8.230 nan 0.000 0.545 167 L N 0.787 121.949 121.223 -0.101 0.000 2.343 167 L HA 0.535 4.878 4.340 0.005 0.000 0.264 167 L C 0.130 176.996 176.870 -0.006 0.000 1.050 167 L CA -0.685 54.136 54.840 -0.032 0.000 0.956 167 L CB 0.346 42.408 42.059 0.006 0.000 1.576 167 L HN 0.236 nan 8.230 nan 0.000 0.521 168 D N -0.267 120.129 120.400 -0.006 0.000 2.472 168 D HA -0.149 4.494 4.640 0.005 0.000 0.237 168 D C 0.763 177.022 176.300 -0.069 0.000 1.141 168 D CA 0.080 54.044 54.000 -0.059 0.000 0.875 168 D CB 0.752 41.446 40.800 -0.177 0.000 1.192 168 D HN 0.445 nan 8.370 nan 0.000 0.450 169 F N 2.143 122.007 119.950 -0.144 0.000 2.126 169 F HA -0.180 4.350 4.527 0.005 0.000 0.299 169 F C 2.480 178.182 175.800 -0.163 0.000 1.096 169 F CA 2.971 60.892 58.000 -0.131 0.000 1.255 169 F CB -0.636 38.283 39.000 -0.134 0.000 0.997 169 F HN 0.553 nan 8.300 nan 0.000 0.479 170 E N -0.080 119.905 120.200 -0.358 0.000 2.160 170 E HA -0.272 4.081 4.350 0.005 0.000 0.195 170 E C 1.721 178.085 176.600 -0.394 0.000 0.991 170 E CA 2.080 58.212 56.400 -0.446 0.000 0.810 170 E CB -1.628 27.873 29.700 -0.332 0.000 0.742 170 E HN 0.861 nan 8.360 nan 0.000 0.466 171 H N -1.200 117.767 119.070 -0.173 0.000 2.512 171 H HA 0.183 4.742 4.556 0.005 0.000 0.279 171 H C 2.260 177.505 175.328 -0.138 0.000 0.999 171 H CA 0.568 56.545 56.048 -0.119 0.000 1.283 171 H CB 0.680 30.393 29.762 -0.082 0.000 1.421 171 H HN 0.294 nan 8.280 nan 0.000 0.554 172 V N 0.825 120.670 119.914 -0.115 0.000 2.379 172 V HA -0.233 3.890 4.120 0.005 0.000 0.245 172 V C 2.439 178.477 176.094 -0.093 0.000 1.044 172 V CA 1.756 64.016 62.300 -0.067 0.000 1.036 172 V CB -0.387 31.406 31.823 -0.050 0.000 0.664 172 V HN 0.445 nan 8.190 nan 0.000 0.453 173 Q N -0.359 119.167 119.800 -0.458 0.000 2.096 173 Q HA -0.295 4.048 4.340 0.005 0.000 0.204 173 Q C 2.384 178.191 176.000 -0.322 0.000 0.982 173 Q CA 2.100 57.608 55.803 -0.490 0.000 0.850 173 Q CB -0.337 27.825 28.738 -0.961 0.000 0.901 173 Q HN 0.802 nan 8.270 nan 0.000 0.422 174 H N 0.051 118.944 119.070 -0.295 0.000 2.352 174 H HA -0.139 4.420 4.556 0.005 0.000 0.299 174 H C 2.036 177.209 175.328 -0.258 0.000 1.097 174 H CA 2.108 58.036 56.048 -0.200 0.000 1.311 174 H CB 0.064 29.742 29.762 -0.141 0.000 1.377 174 H HN 0.327 nan 8.280 nan 0.000 0.504 175 V N -1.520 118.127 119.914 -0.445 0.000 2.358 175 V HA -0.183 3.940 4.120 0.005 0.000 0.246 175 V C 2.330 178.136 176.094 -0.479 0.000 1.047 175 V CA 1.652 63.546 62.300 -0.676 0.000 1.035 175 V CB -1.478 29.979 31.823 -0.609 0.000 0.658 175 V HN 0.160 nan 8.190 nan 0.000 0.452 176 F N 0.991 120.683 119.950 -0.431 0.000 2.134 176 F HA -0.082 4.447 4.527 0.005 0.000 0.299 176 F C 2.616 178.301 175.800 -0.192 0.000 1.097 176 F CA 2.485 60.220 58.000 -0.442 0.000 1.264 176 F CB -0.665 37.779 39.000 -0.928 0.000 1.001 176 F HN 0.228 nan 8.300 nan 0.000 0.479 177 H N -1.538 117.487 119.070 -0.076 0.000 2.389 177 H HA -0.163 4.396 4.556 0.005 0.000 0.299 177 H C 2.058 177.275 175.328 -0.185 0.000 1.081 177 H CA 0.963 56.961 56.048 -0.084 0.000 1.345 177 H CB 0.009 29.750 29.762 -0.035 0.000 1.393 177 H HN 0.137 nan 8.280 nan 0.000 0.520 178 E N 1.224 121.288 120.200 -0.228 0.000 2.085 178 E HA -0.147 4.206 4.350 0.005 0.000 0.194 178 E C 2.295 178.813 176.600 -0.137 0.000 0.994 178 E CA 1.131 57.381 56.400 -0.250 0.000 0.801 178 E CB -0.182 29.241 29.700 -0.462 0.000 0.743 178 E HN 0.431 nan 8.360 nan 0.000 0.453 179 A N -0.107 122.610 122.820 -0.171 0.000 1.902 179 A HA -0.161 4.162 4.320 0.005 0.000 0.217 179 A C 2.484 180.014 177.584 -0.090 0.000 1.181 179 A CA 1.691 53.649 52.037 -0.132 0.000 0.623 179 A CB -0.799 18.071 19.000 -0.216 0.000 0.818 179 A HN 0.194 nan 8.150 nan 0.000 0.443 180 V N 0.195 120.062 119.914 -0.077 0.000 2.261 180 V HA -0.314 3.809 4.120 0.005 0.000 0.246 180 V C 2.604 178.656 176.094 -0.071 0.000 1.047 180 V CA 2.279 64.537 62.300 -0.069 0.000 1.015 180 V CB -0.919 30.867 31.823 -0.061 0.000 0.642 180 V HN 0.544 nan 8.190 nan 0.000 0.446 181 R N -0.071 120.392 120.500 -0.063 0.000 2.133 181 R HA -0.225 4.118 4.340 0.005 0.000 0.245 181 R C 2.296 178.580 176.300 -0.027 0.000 1.137 181 R CA 1.901 57.976 56.100 -0.042 0.000 0.947 181 R CB -0.528 29.757 30.300 -0.026 0.000 0.865 181 R HN 0.503 nan 8.270 nan 0.000 0.437 182 E N 0.355 120.544 120.200 -0.019 0.000 2.153 182 E HA -0.129 4.224 4.350 0.005 0.000 0.194 182 E C 1.962 178.558 176.600 -0.007 0.000 0.988 182 E CA 1.262 57.664 56.400 0.003 0.000 0.811 182 E CB -0.284 29.429 29.700 0.022 0.000 0.746 182 E HN 0.387 nan 8.360 nan 0.000 0.466 183 A N 1.216 124.016 122.820 -0.033 0.000 1.933 183 A HA -0.146 4.177 4.320 0.005 0.000 0.218 183 A C 1.982 179.526 177.584 -0.067 0.000 1.175 183 A CA 1.201 53.209 52.037 -0.048 0.000 0.628 183 A CB -0.289 18.662 19.000 -0.081 0.000 0.814 183 A HN 0.094 nan 8.150 nan 0.000 0.444 184 R N -0.724 119.736 120.500 -0.067 0.000 2.359 184 R HA 0.168 4.511 4.340 0.005 0.000 0.231 184 R C 0.338 176.615 176.300 -0.037 0.000 0.913 184 R CA -0.216 55.843 56.100 -0.068 0.000 1.075 184 R CB 0.220 30.474 30.300 -0.076 0.000 1.087 184 R HN 0.426 nan 8.270 nan 0.000 0.515 185 R N 0.000 120.488 120.500 -0.019 0.000 2.786 185 R HA 0.000 4.343 4.340 0.005 0.000 0.208 185 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 185 R CB 0.000 30.306 30.300 0.010 0.000 0.687 185 R HN 0.000 nan 8.270 nan 0.000 0.535