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 3pej_1_A DATA FIRST_RESID 73 DATA SEQUENCE ESHQYQTEVT RLMDIIVNSL YTQKEVFLRE LISNAADALE KIRFLSLSDE DATA SEQUENCE SVLGEEKKLE IRISANKEKN ILSITDTGIG MTKVDLINNL GTIAKSGTSN DATA SEQUENCE FLEAISKSGG DMSLIGQFGV GFYSAFLVAD KVIVYTKNND DEQYIWESTA DATA SEQUENCE DAKFTIYKDP RGATLKRGTR ISLHLKEDAT NLLNDKKLMD LISKYSQFIQ DATA SEQUENCE FPIYLLHENV YTEEVLADIA KDMVNDPNYD SVKVEETDDP NKKTRTVEKK DATA SEQUENCE VKKWTLMN 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 73 E HA 0.000 nan 4.350 nan 0.000 0.291 73 E C 0.000 176.646 176.600 0.077 0.000 1.382 73 E CA 0.000 56.228 56.400 -0.286 0.000 0.976 73 E CB 0.000 29.501 29.700 -0.331 0.000 0.812 74 S N -0.233 115.634 115.700 0.279 0.000 2.509 74 S HA 0.391 4.862 4.470 0.001 0.000 0.297 74 S C 0.688 175.465 174.600 0.295 0.000 1.118 74 S CA -0.019 58.330 58.200 0.249 0.000 1.074 74 S CB 1.032 64.366 63.200 0.224 0.000 1.038 74 S HN 0.802 nan 8.310 nan 0.000 0.498 75 H N 3.112 122.268 119.070 0.144 0.000 2.389 75 H HA -0.020 4.537 4.556 0.001 0.000 0.299 75 H C 1.701 177.095 175.328 0.111 0.000 1.081 75 H CA 1.894 58.011 56.048 0.116 0.000 1.345 75 H CB 0.127 29.931 29.762 0.070 0.000 1.393 75 H HN 0.779 nan 8.280 nan 0.000 0.520 76 Q N -0.306 119.511 119.800 0.027 0.000 2.084 76 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 76 Q C 2.093 178.082 176.000 -0.019 0.000 0.978 76 Q CA 1.723 57.508 55.803 -0.030 0.000 0.844 76 Q CB -0.152 28.619 28.738 0.054 0.000 0.898 76 Q HN 0.537 nan 8.270 nan 0.000 0.426 77 Y N 0.901 121.179 120.300 -0.036 0.000 2.145 77 Y HA -0.276 4.275 4.550 0.001 0.000 0.286 77 Y C 2.390 178.253 175.900 -0.062 0.000 1.145 77 Y CA 2.162 60.233 58.100 -0.048 0.000 1.148 77 Y CB -0.098 38.356 38.460 -0.009 0.000 0.981 77 Y HN 0.156 nan 8.280 nan 0.000 0.507 78 Q N -0.798 119.086 119.800 0.141 0.000 2.170 78 Q HA -0.168 4.172 4.340 0.001 0.000 0.203 78 Q C 1.817 177.743 176.000 -0.123 0.000 0.976 78 Q CA 2.167 58.002 55.803 0.053 0.000 0.858 78 Q CB -0.028 28.789 28.738 0.132 0.000 0.907 78 Q HN 0.497 nan 8.270 nan 0.000 0.433 79 T N -0.036 114.392 114.554 -0.210 0.000 2.809 79 T HA -0.126 4.225 4.350 0.001 0.000 0.260 79 T C 1.491 176.070 174.700 -0.201 0.000 1.039 79 T CA 1.237 63.208 62.100 -0.215 0.000 1.141 79 T CB -0.215 68.486 68.868 -0.279 0.000 0.869 79 T HN 0.313 nan 8.240 nan 0.000 0.437 80 E N 1.352 121.412 120.200 -0.232 0.000 2.031 80 E HA -0.104 4.247 4.350 0.001 0.000 0.193 80 E C 2.123 178.512 176.600 -0.352 0.000 0.994 80 E CA 1.173 57.421 56.400 -0.255 0.000 0.800 80 E CB -0.746 28.804 29.700 -0.250 0.000 0.752 80 E HN 0.221 nan 8.360 nan 0.000 0.447 81 V N 0.464 120.061 119.914 -0.527 0.000 2.407 81 V HA -0.258 3.863 4.120 0.001 0.000 0.248 81 V C 2.328 178.196 176.094 -0.377 0.000 1.055 81 V CA 2.158 64.075 62.300 -0.639 0.000 1.049 81 V CB -0.859 30.436 31.823 -0.880 0.000 0.662 81 V HN 0.384 nan 8.190 nan 0.000 0.455 82 T N -0.380 114.018 114.554 -0.260 0.000 2.720 82 T HA -0.231 4.120 4.350 0.001 0.000 0.268 82 T C 2.082 176.700 174.700 -0.138 0.000 1.037 82 T CA 1.693 63.691 62.100 -0.169 0.000 1.144 82 T CB -0.219 68.578 68.868 -0.119 0.000 0.864 82 T HN 0.432 nan 8.240 nan 0.000 0.444 83 R N 0.302 120.717 120.500 -0.142 0.000 2.066 83 R HA 0.078 4.419 4.340 0.001 0.000 0.232 83 R C 2.531 178.778 176.300 -0.087 0.000 1.131 83 R CA 1.024 57.065 56.100 -0.098 0.000 0.955 83 R CB -0.573 29.671 30.300 -0.093 0.000 0.851 83 R HN 0.326 nan 8.270 nan 0.000 0.432 84 L N 0.284 121.422 121.223 -0.142 0.000 1.990 84 L HA -0.272 4.068 4.340 0.001 0.000 0.213 84 L C 2.643 179.489 176.870 -0.039 0.000 1.072 84 L CA 1.637 56.410 54.840 -0.111 0.000 0.755 84 L CB -0.411 41.487 42.059 -0.267 0.000 0.889 84 L HN 0.266 nan 8.230 nan 0.000 0.432 85 M N -0.666 118.891 119.600 -0.072 0.000 2.080 85 M HA -0.240 4.241 4.480 0.001 0.000 0.260 85 M C 1.897 178.208 176.300 0.019 0.000 1.068 85 M CA 1.698 57.000 55.300 0.003 0.000 1.109 85 M CB -0.566 31.986 32.600 -0.080 0.000 1.342 85 M HN 0.219 nan 8.290 nan 0.000 0.405 86 D N 0.666 121.057 120.400 -0.015 0.000 2.104 86 D HA -0.118 4.522 4.640 0.001 0.000 0.194 86 D C 1.850 178.169 176.300 0.032 0.000 0.994 86 D CA 1.411 55.413 54.000 0.003 0.000 0.830 86 D CB -0.351 40.439 40.800 -0.016 0.000 0.959 86 D HN 0.353 nan 8.370 nan 0.000 0.452 87 I N 0.261 120.850 120.570 0.030 0.000 2.163 87 I HA -0.239 3.932 4.170 0.001 0.000 0.240 87 I C 2.653 178.814 176.117 0.074 0.000 1.081 87 I CA 0.512 61.843 61.300 0.051 0.000 1.353 87 I CB -0.338 37.690 38.000 0.047 0.000 1.054 87 I HN -0.060 nan 8.210 nan 0.000 0.407 88 I N 0.100 120.719 120.570 0.081 0.000 2.163 88 I HA -0.212 3.959 4.170 0.001 0.000 0.243 88 I C 2.530 178.714 176.117 0.110 0.000 1.085 88 I CA 1.175 62.534 61.300 0.099 0.000 1.347 88 I CB -0.883 37.192 38.000 0.124 0.000 1.044 88 I HN 0.146 nan 8.210 nan 0.000 0.408 89 V N 0.966 120.949 119.914 0.115 0.000 2.307 89 V HA -0.289 3.832 4.120 0.001 0.000 0.245 89 V C 2.417 178.630 176.094 0.198 0.000 1.045 89 V CA 2.394 64.777 62.300 0.138 0.000 1.024 89 V CB -1.078 30.807 31.823 0.104 0.000 0.651 89 V HN 0.657 nan 8.190 nan 0.000 0.449 90 N N 0.031 118.829 118.700 0.163 0.000 2.149 90 N HA -0.170 4.571 4.740 0.001 0.000 0.188 90 N C 1.847 177.513 175.510 0.259 0.000 1.019 90 N CA 1.965 55.145 53.050 0.217 0.000 0.857 90 N CB 0.067 38.625 38.487 0.119 0.000 0.997 90 N HN 0.456 nan 8.380 nan 0.000 0.426 91 S N 0.196 115.980 115.700 0.138 0.000 2.406 91 S HA 0.153 4.623 4.470 0.001 0.000 0.224 91 S C 1.581 176.176 174.600 -0.007 0.000 1.030 91 S CA 0.337 58.572 58.200 0.058 0.000 0.958 91 S CB 0.267 63.495 63.200 0.047 0.000 0.811 91 S HN 0.295 nan 8.310 nan 0.000 0.489 92 L N 1.411 122.657 121.223 0.040 0.000 2.910 92 L HA 0.245 4.585 4.340 0.001 0.000 0.252 92 L C 1.233 178.121 176.870 0.030 0.000 1.195 92 L CA -0.155 54.687 54.840 0.004 0.000 1.003 92 L CB -0.107 41.977 42.059 0.041 0.000 1.328 92 L HN 0.434 nan 8.230 nan 0.000 0.540 93 Y N -1.338 118.984 120.300 0.038 0.000 2.483 93 Y HA -0.135 4.415 4.550 0.001 0.000 0.291 93 Y C 2.187 178.109 175.900 0.037 0.000 1.143 93 Y CA 1.138 59.259 58.100 0.036 0.000 1.289 93 Y CB -1.209 37.267 38.460 0.028 0.000 0.983 93 Y HN 0.198 nan 8.280 nan 0.000 0.556 94 T N -2.858 111.523 114.554 -0.289 0.000 3.065 94 T HA 0.119 4.469 4.350 0.001 0.000 0.252 94 T C 0.922 175.588 174.700 -0.056 0.000 1.099 94 T CA 0.336 62.323 62.100 -0.189 0.000 1.063 94 T CB -0.079 68.584 68.868 -0.342 0.000 0.948 94 T HN 0.529 nan 8.240 nan 0.000 0.506 95 Q N -0.169 119.615 119.800 -0.026 0.000 2.115 95 Q HA 0.385 4.726 4.340 0.001 0.000 0.249 95 Q C 1.220 177.269 176.000 0.082 0.000 0.830 95 Q CA -0.329 55.490 55.803 0.027 0.000 1.104 95 Q CB 0.601 29.341 28.738 0.003 0.000 1.207 95 Q HN 0.305 nan 8.270 nan 0.000 0.464 96 K N 0.984 121.449 120.400 0.109 0.000 2.163 96 K HA -0.271 4.050 4.320 0.001 0.000 0.210 96 K C 1.052 177.821 176.600 0.281 0.000 1.048 96 K CA 1.657 58.041 56.287 0.161 0.000 0.928 96 K CB 0.116 32.698 32.500 0.137 0.000 0.716 96 K HN 0.230 nan 8.250 nan 0.000 0.459 97 E N 0.027 120.384 120.200 0.262 0.000 2.463 97 E HA -0.123 4.228 4.350 0.001 0.000 0.201 97 E C 1.546 178.243 176.600 0.160 0.000 1.045 97 E CA 0.811 57.393 56.400 0.303 0.000 0.872 97 E CB 0.040 29.878 29.700 0.230 0.000 0.797 97 E HN 0.328 nan 8.360 nan 0.000 0.538 98 V N -0.908 119.042 119.914 0.061 0.000 3.380 98 V HA -0.124 3.997 4.120 0.001 0.000 0.268 98 V C 1.887 177.804 176.094 -0.296 0.000 1.168 98 V CA 0.884 63.037 62.300 -0.244 0.000 1.156 98 V CB -1.230 30.491 31.823 -0.170 0.000 0.785 98 V HN 0.337 nan 8.190 nan 0.000 0.487 99 F N 0.423 120.302 119.950 -0.119 0.000 2.202 99 F HA -0.045 4.483 4.527 0.001 0.000 0.301 99 F C 1.794 177.521 175.800 -0.122 0.000 1.082 99 F CA 1.697 59.624 58.000 -0.121 0.000 1.313 99 F CB -0.798 38.135 39.000 -0.112 0.000 1.024 99 F HN 0.221 nan 8.300 nan 0.000 0.495 100 L N 0.955 121.392 121.223 -1.311 0.000 2.109 100 L HA 0.008 4.349 4.340 0.001 0.000 0.207 100 L C 2.773 179.390 176.870 -0.422 0.000 1.086 100 L CA 1.450 55.772 54.840 -0.864 0.000 0.760 100 L CB -0.860 40.795 42.059 -0.674 0.000 0.910 100 L HN 0.227 nan 8.230 nan 0.000 0.437 101 R N -0.821 119.275 120.500 -0.674 0.000 2.096 101 R HA -0.148 4.193 4.340 0.001 0.000 0.235 101 R C 2.022 178.152 176.300 -0.284 0.000 1.127 101 R CA 1.352 57.087 56.100 -0.609 0.000 0.968 101 R CB 0.018 29.697 30.300 -1.036 0.000 0.861 101 R HN 0.359 nan 8.270 nan 0.000 0.440 102 E N 0.600 120.656 120.200 -0.239 0.000 2.046 102 E HA -0.151 4.200 4.350 0.001 0.000 0.190 102 E C 2.122 178.700 176.600 -0.038 0.000 0.982 102 E CA 0.998 57.338 56.400 -0.099 0.000 0.800 102 E CB -0.219 29.451 29.700 -0.050 0.000 0.756 102 E HN 0.391 nan 8.360 nan 0.000 0.449 103 L N 0.537 121.735 121.223 -0.043 0.000 2.083 103 L HA -0.119 4.222 4.340 0.001 0.000 0.209 103 L C 2.563 179.445 176.870 0.019 0.000 1.083 103 L CA 0.789 55.643 54.840 0.023 0.000 0.752 103 L CB -0.435 41.650 42.059 0.044 0.000 0.899 103 L HN 0.066 nan 8.230 nan 0.000 0.433 104 I N -0.921 119.641 120.570 -0.013 0.000 2.226 104 I HA -0.287 3.883 4.170 0.001 0.000 0.245 104 I C 2.846 178.979 176.117 0.025 0.000 1.100 104 I CA 1.199 62.509 61.300 0.016 0.000 1.374 104 I CB -0.253 37.760 38.000 0.022 0.000 1.057 104 I HN 0.186 nan 8.210 nan 0.000 0.413 105 S N 0.990 116.694 115.700 0.006 0.000 2.356 105 S HA -0.186 4.285 4.470 0.001 0.000 0.223 105 S C 1.861 176.479 174.600 0.030 0.000 1.032 105 S CA 1.845 60.055 58.200 0.016 0.000 1.005 105 S CB -0.281 62.913 63.200 -0.009 0.000 0.867 105 S HN 0.402 nan 8.310 nan 0.000 0.449 106 N N 2.004 120.726 118.700 0.036 0.000 2.069 106 N HA -0.018 4.722 4.740 0.001 0.000 0.191 106 N C 1.870 177.398 175.510 0.029 0.000 1.031 106 N CA 1.493 54.571 53.050 0.046 0.000 0.852 106 N CB -0.965 37.572 38.487 0.084 0.000 1.018 106 N HN 0.485 nan 8.380 nan 0.000 0.423 107 A N 0.780 123.616 122.820 0.027 0.000 1.908 107 A HA -0.004 4.317 4.320 0.001 0.000 0.218 107 A C 2.328 179.882 177.584 -0.051 0.000 1.181 107 A CA 2.067 54.103 52.037 -0.003 0.000 0.627 107 A CB -1.008 18.000 19.000 0.015 0.000 0.818 107 A HN 0.329 nan 8.150 nan 0.000 0.445 108 A N -0.237 122.586 122.820 0.005 0.000 1.933 108 A HA -0.193 4.127 4.320 0.001 0.000 0.218 108 A C 1.831 179.442 177.584 0.045 0.000 1.175 108 A CA 2.186 54.260 52.037 0.063 0.000 0.628 108 A CB -0.681 18.423 19.000 0.174 0.000 0.814 108 A HN 0.581 nan 8.150 nan 0.000 0.444 109 D N -0.411 120.007 120.400 0.031 0.000 2.117 109 D HA 0.006 4.647 4.640 0.001 0.000 0.198 109 D C 2.027 178.319 176.300 -0.014 0.000 0.982 109 D CA 1.499 55.514 54.000 0.024 0.000 0.828 109 D CB -0.185 40.626 40.800 0.018 0.000 0.967 109 D HN 0.325 nan 8.370 nan 0.000 0.464 110 A N -0.036 122.759 122.820 -0.043 0.000 1.933 110 A HA -0.079 4.242 4.320 0.001 0.000 0.218 110 A C 2.350 179.864 177.584 -0.117 0.000 1.175 110 A CA 0.973 52.975 52.037 -0.058 0.000 0.628 110 A CB -0.770 18.202 19.000 -0.048 0.000 0.814 110 A HN 0.362 nan 8.150 nan 0.000 0.444 111 L N -1.108 119.960 121.223 -0.259 0.000 2.027 111 L HA -0.153 4.188 4.340 0.001 0.000 0.206 111 L C 2.660 179.344 176.870 -0.310 0.000 1.074 111 L CA 1.586 56.113 54.840 -0.523 0.000 0.745 111 L CB -0.371 40.908 42.059 -1.299 0.000 0.898 111 L HN 0.368 nan 8.230 nan 0.000 0.433 112 E N 0.635 120.807 120.200 -0.046 0.000 2.110 112 E HA -0.217 4.134 4.350 0.001 0.000 0.193 112 E C 2.055 178.755 176.600 0.167 0.000 0.988 112 E CA 1.420 57.974 56.400 0.258 0.000 0.804 112 E CB 0.055 29.916 29.700 0.268 0.000 0.745 112 E HN 0.225 nan 8.360 nan 0.000 0.458 113 K N -0.394 120.052 120.400 0.077 0.000 2.026 113 K HA -0.113 4.207 4.320 0.001 0.000 0.208 113 K C 2.102 178.788 176.600 0.142 0.000 1.048 113 K CA 1.396 57.740 56.287 0.095 0.000 0.929 113 K CB -0.228 32.294 32.500 0.038 0.000 0.713 113 K HN 0.155 nan 8.250 nan 0.000 0.439 114 I N 0.912 121.526 120.570 0.074 0.000 2.500 114 I HA -0.143 4.028 4.170 0.001 0.000 0.252 114 I C 2.206 178.378 176.117 0.093 0.000 1.142 114 I CA 1.003 62.340 61.300 0.062 0.000 1.451 114 I CB -0.021 37.984 38.000 0.009 0.000 1.093 114 I HN 0.031 nan 8.210 nan 0.000 0.430 115 R N -0.315 120.268 120.500 0.139 0.000 2.092 115 R HA -0.208 4.132 4.340 0.001 0.000 0.231 115 R C 2.361 178.780 176.300 0.199 0.000 1.119 115 R CA 1.677 57.892 56.100 0.192 0.000 0.970 115 R CB -0.570 29.936 30.300 0.343 0.000 0.864 115 R HN 0.391 nan 8.270 nan 0.000 0.440 116 F N 1.346 121.342 119.950 0.077 0.000 2.146 116 F HA -0.114 4.414 4.527 0.001 0.000 0.298 116 F C 1.792 177.613 175.800 0.035 0.000 1.096 116 F CA 1.298 59.330 58.000 0.054 0.000 1.275 116 F CB -0.191 38.839 39.000 0.050 0.000 1.008 116 F HN -0.039 nan 8.300 nan 0.000 0.480 117 L N 0.041 121.267 121.223 0.004 0.000 2.093 117 L HA -0.185 4.156 4.340 0.001 0.000 0.208 117 L C 2.750 179.562 176.870 -0.097 0.000 1.085 117 L CA 1.363 56.145 54.840 -0.097 0.000 0.755 117 L CB -1.026 41.045 42.059 0.020 0.000 0.904 117 L HN 0.339 nan 8.230 nan 0.000 0.435 118 S N 0.168 115.848 115.700 -0.033 0.000 2.442 118 S HA -0.140 4.331 4.470 0.001 0.000 0.236 118 S C 1.861 176.433 174.600 -0.047 0.000 1.007 118 S CA 0.858 59.045 58.200 -0.022 0.000 0.965 118 S CB -0.570 62.639 63.200 0.015 0.000 0.773 118 S HN 0.403 nan 8.310 nan 0.000 0.504 119 L N 1.084 122.257 121.223 -0.085 0.000 2.156 119 L HA 0.016 4.357 4.340 0.001 0.000 0.208 119 L C 2.791 179.590 176.870 -0.118 0.000 1.095 119 L CA 1.105 55.888 54.840 -0.095 0.000 0.770 119 L CB -0.603 41.387 42.059 -0.116 0.000 0.914 119 L HN 0.315 nan 8.230 nan 0.000 0.439 120 S N -1.239 114.364 115.700 -0.163 0.000 2.362 120 S HA -0.082 4.389 4.470 0.001 0.000 0.221 120 S C 0.539 175.090 174.600 -0.081 0.000 1.032 120 S CA 0.786 58.904 58.200 -0.136 0.000 0.973 120 S CB -0.079 63.015 63.200 -0.176 0.000 0.849 120 S HN 0.439 nan 8.310 nan 0.000 0.465 121 D N -0.018 120.341 120.400 -0.068 0.000 2.479 121 D HA 0.475 5.115 4.640 0.001 0.000 0.246 121 D C 0.148 176.430 176.300 -0.031 0.000 1.336 121 D CA -0.013 53.962 54.000 -0.041 0.000 0.967 121 D CB 0.980 41.760 40.800 -0.034 0.000 1.275 121 D HN 0.032 nan 8.370 nan 0.000 0.577 122 E N 2.068 122.254 120.200 -0.023 0.000 2.515 122 E HA 0.017 4.368 4.350 0.001 0.000 0.201 122 E C 1.678 178.273 176.600 -0.008 0.000 1.071 122 E CA 1.195 57.587 56.400 -0.013 0.000 0.880 122 E CB -0.801 28.893 29.700 -0.009 0.000 0.828 122 E HN 0.638 nan 8.360 nan 0.000 0.540 123 S N 0.247 115.941 115.700 -0.010 0.000 2.562 123 S HA 0.205 4.676 4.470 0.001 0.000 0.221 123 S C 2.279 176.876 174.600 -0.005 0.000 0.975 123 S CA 1.130 59.325 58.200 -0.007 0.000 0.918 123 S CB -0.596 62.599 63.200 -0.008 0.000 0.772 123 S HN 0.892 nan 8.310 nan 0.000 0.531 124 V N -1.159 118.753 119.914 -0.005 0.000 2.667 124 V HA -0.008 4.113 4.120 0.001 0.000 0.252 124 V C 2.005 178.100 176.094 0.001 0.000 1.065 124 V CA 0.915 63.215 62.300 -0.001 0.000 1.083 124 V CB -0.955 30.869 31.823 0.001 0.000 0.692 124 V HN 0.547 nan 8.190 nan 0.000 0.468 125 L N 1.041 122.264 121.223 0.001 0.000 2.093 125 L HA 0.247 4.588 4.340 0.001 0.000 0.208 125 L C 2.281 179.149 176.870 -0.004 0.000 1.085 125 L CA 1.183 56.022 54.840 -0.000 0.000 0.755 125 L CB -1.408 40.653 42.059 0.003 0.000 0.904 125 L HN 0.614 nan 8.230 nan 0.000 0.435 126 G N 0.457 109.255 108.800 -0.004 0.000 2.660 126 G HA2 -0.384 3.577 3.960 0.001 0.000 0.321 126 G HA3 -0.384 3.577 3.960 0.001 0.000 0.321 126 G C 0.882 175.777 174.900 -0.007 0.000 1.246 126 G CA 0.625 45.722 45.100 -0.005 0.000 1.000 126 G HN 0.312 nan 8.290 nan 0.000 0.550 127 E N 1.211 121.405 120.200 -0.009 0.000 2.299 127 E HA 0.055 4.405 4.350 0.001 0.000 0.193 127 E C 1.277 177.866 176.600 -0.019 0.000 0.998 127 E CA 0.895 57.287 56.400 -0.013 0.000 0.851 127 E CB 0.162 29.854 29.700 -0.013 0.000 0.795 127 E HN 0.467 nan 8.360 nan 0.000 0.492 128 E N 1.652 121.841 120.200 -0.019 0.000 2.026 128 E HA 0.047 4.398 4.350 0.001 0.000 0.253 128 E C 0.463 177.050 176.600 -0.021 0.000 1.056 128 E CA -0.057 56.328 56.400 -0.026 0.000 0.927 128 E CB 0.133 29.816 29.700 -0.028 0.000 1.172 128 E HN -0.222 nan 8.360 nan 0.000 0.445 129 K N 2.105 122.493 120.400 -0.021 0.000 2.418 129 K HA 0.059 4.380 4.320 0.001 0.000 0.195 129 K C -0.027 176.570 176.600 -0.006 0.000 1.035 129 K CA 0.285 56.566 56.287 -0.009 0.000 1.003 129 K CB 0.168 32.664 32.500 -0.008 0.000 0.793 129 K HN 0.295 nan 8.250 nan 0.000 0.494 130 K N 1.319 121.704 120.400 -0.025 0.000 2.350 130 K HA 0.191 4.512 4.320 0.001 0.000 0.279 130 K C -0.020 176.574 176.600 -0.010 0.000 1.027 130 K CA 0.082 56.354 56.287 -0.025 0.000 0.969 130 K CB 0.679 33.132 32.500 -0.079 0.000 0.954 130 K HN -0.054 nan 8.250 nan 0.000 0.474 131 L N 4.423 125.666 121.223 0.034 0.000 2.433 131 L HA 0.258 4.599 4.340 0.001 0.000 0.256 131 L C -0.251 176.664 176.870 0.075 0.000 1.063 131 L CA -0.262 54.594 54.840 0.027 0.000 0.922 131 L CB 0.507 42.637 42.059 0.118 0.000 1.238 131 L HN 0.814 nan 8.230 nan 0.000 0.466 132 E N 2.672 122.876 120.200 0.007 0.000 2.447 132 E HA 0.617 4.968 4.350 0.001 0.000 0.279 132 E C -1.354 175.264 176.600 0.031 0.000 1.053 132 E CA -1.008 55.445 56.400 0.089 0.000 0.840 132 E CB 2.175 31.995 29.700 0.199 0.000 1.409 132 E HN 0.207 nan 8.360 nan 0.000 0.461 133 I N 0.543 121.172 120.570 0.097 0.000 2.433 133 I HA 0.490 4.661 4.170 0.001 0.000 0.292 133 I C -0.246 175.955 176.117 0.140 0.000 1.001 133 I CA -0.819 60.530 61.300 0.082 0.000 1.119 133 I CB 1.734 39.781 38.000 0.077 0.000 1.289 133 I HN 0.290 nan 8.210 nan 0.000 0.438 134 R N 6.350 126.918 120.500 0.113 0.000 2.451 134 R HA 0.640 4.981 4.340 0.001 0.000 0.307 134 R C -1.247 175.236 176.300 0.304 0.000 0.965 134 R CA -0.715 55.497 56.100 0.187 0.000 0.865 134 R CB 2.149 32.389 30.300 -0.100 0.000 1.174 134 R HN 0.549 nan 8.270 nan 0.000 0.455 135 I N 2.419 123.228 120.570 0.398 0.000 2.362 135 I HA 0.276 4.447 4.170 0.001 0.000 0.289 135 I C -0.032 176.239 176.117 0.257 0.000 0.994 135 I CA -0.230 61.234 61.300 0.272 0.000 1.158 135 I CB 1.831 39.935 38.000 0.174 0.000 1.315 135 I HN 0.592 nan 8.210 nan 0.000 0.451 136 S N 4.628 120.429 115.700 0.169 0.000 2.564 136 S HA 0.938 5.409 4.470 0.001 0.000 0.274 136 S C -0.890 173.727 174.600 0.029 0.000 1.124 136 S CA -0.827 57.397 58.200 0.039 0.000 0.869 136 S CB 2.263 65.473 63.200 0.017 0.000 1.105 136 S HN 0.724 nan 8.310 nan 0.000 0.472 137 A N 1.596 124.408 122.820 -0.013 0.000 2.386 137 A HA 0.765 5.086 4.320 0.001 0.000 0.311 137 A C -0.859 176.708 177.584 -0.029 0.000 1.068 137 A CA -0.754 51.277 52.037 -0.010 0.000 0.743 137 A CB 1.264 20.264 19.000 -0.000 0.000 1.258 137 A HN 0.774 nan 8.150 nan 0.000 0.429 138 N N 1.729 120.412 118.700 -0.027 0.000 2.816 138 N HA 0.162 4.903 4.740 0.001 0.000 0.236 138 N C 0.538 176.035 175.510 -0.022 0.000 1.076 138 N CA -0.271 52.762 53.050 -0.028 0.000 0.902 138 N CB 0.728 39.199 38.487 -0.027 0.000 1.149 138 N HN 0.686 nan 8.380 nan 0.000 0.506 139 K N 0.198 120.586 120.400 -0.020 0.000 2.103 139 K HA -0.165 4.156 4.320 0.001 0.000 0.207 139 K C 1.257 177.852 176.600 -0.008 0.000 1.048 139 K CA 1.219 57.497 56.287 -0.014 0.000 0.930 139 K CB 0.301 32.793 32.500 -0.014 0.000 0.716 139 K HN 0.339 nan 8.250 nan 0.000 0.444 140 E N 1.006 121.201 120.200 -0.007 0.000 2.031 140 E HA -0.123 4.228 4.350 0.001 0.000 0.193 140 E C 1.691 178.296 176.600 0.008 0.000 0.994 140 E CA 1.326 57.726 56.400 0.000 0.000 0.800 140 E CB -0.004 29.696 29.700 -0.000 0.000 0.752 140 E HN 0.339 nan 8.360 nan 0.000 0.447 141 K N -0.473 119.931 120.400 0.007 0.000 2.459 141 K HA 0.077 4.398 4.320 0.001 0.000 0.193 141 K C 0.653 177.262 176.600 0.015 0.000 1.030 141 K CA 0.494 56.793 56.287 0.020 0.000 1.026 141 K CB 0.065 32.576 32.500 0.017 0.000 0.809 141 K HN 0.109 nan 8.250 nan 0.000 0.504 142 N N 0.711 119.409 118.700 -0.003 0.000 2.754 142 N HA -0.168 4.573 4.740 0.001 0.000 0.248 142 N C -1.338 174.142 175.510 -0.051 0.000 1.093 142 N CA 0.623 53.667 53.050 -0.011 0.000 0.699 142 N CB -1.130 37.365 38.487 0.012 0.000 1.016 142 N HN 0.186 nan 8.380 nan 0.000 0.552 143 I N 0.329 120.849 120.570 -0.083 0.000 2.404 143 I HA 0.394 4.565 4.170 0.001 0.000 0.293 143 I C -0.211 175.856 176.117 -0.082 0.000 0.992 143 I CA -1.025 60.181 61.300 -0.156 0.000 1.149 143 I CB 1.613 39.477 38.000 -0.226 0.000 1.315 143 I HN -0.034 nan 8.210 nan 0.000 0.446 144 L N 5.919 127.099 121.223 -0.072 0.000 2.325 144 L HA 0.545 4.886 4.340 0.001 0.000 0.281 144 L C -0.660 176.220 176.870 0.017 0.000 1.004 144 L CA 0.267 55.106 54.840 -0.001 0.000 0.823 144 L CB 1.649 43.731 42.059 0.038 0.000 1.236 144 L HN 0.494 nan 8.230 nan 0.000 0.415 145 S N 5.575 121.308 115.700 0.055 0.000 2.482 145 S HA 0.747 5.217 4.470 0.001 0.000 0.303 145 S C -0.675 173.998 174.600 0.122 0.000 1.091 145 S CA -0.317 57.935 58.200 0.086 0.000 1.057 145 S CB 1.422 64.676 63.200 0.090 0.000 1.031 145 S HN 0.442 nan 8.310 nan 0.000 0.485 146 I N 2.582 123.226 120.570 0.124 0.000 2.466 146 I HA 0.289 4.460 4.170 0.001 0.000 0.279 146 I C -0.138 176.049 176.117 0.116 0.000 1.033 146 I CA -0.025 61.350 61.300 0.124 0.000 1.123 146 I CB 1.435 39.502 38.000 0.111 0.000 1.237 146 I HN 0.468 nan 8.210 nan 0.000 0.460 147 T N 3.870 118.491 114.554 0.111 0.000 2.859 147 T HA 0.672 5.023 4.350 0.001 0.000 0.281 147 T C -0.670 174.056 174.700 0.043 0.000 1.005 147 T CA -0.700 61.447 62.100 0.079 0.000 1.025 147 T CB 1.454 70.362 68.868 0.066 0.000 0.977 147 T HN 0.651 nan 8.240 nan 0.000 0.458 148 D N -0.988 119.423 120.400 0.018 0.000 2.645 148 D HA 0.427 5.068 4.640 0.001 0.000 0.228 148 D C -0.035 176.241 176.300 -0.041 0.000 1.148 148 D CA -0.912 53.075 54.000 -0.022 0.000 0.860 148 D CB 1.062 41.840 40.800 -0.037 0.000 1.548 148 D HN 0.416 nan 8.370 nan 0.000 0.460 149 T N -0.916 113.596 114.554 -0.071 0.000 3.285 149 T HA 0.530 4.881 4.350 0.001 0.000 0.232 149 T C 0.767 175.416 174.700 -0.086 0.000 0.973 149 T CA -0.624 61.435 62.100 -0.068 0.000 1.023 149 T CB -0.295 68.531 68.868 -0.070 0.000 1.158 149 T HN 0.537 nan 8.240 nan 0.000 0.590 150 G N 0.670 109.418 108.800 -0.085 0.000 2.510 150 G HA2 0.495 4.455 3.960 0.001 0.000 0.280 150 G HA3 0.495 4.455 3.960 0.001 0.000 0.280 150 G C 0.807 175.678 174.900 -0.050 0.000 1.386 150 G CA -0.852 44.188 45.100 -0.099 0.000 1.047 150 G HN 0.422 nan 8.290 nan 0.000 0.527 151 I N -0.179 120.368 120.570 -0.037 0.000 2.264 151 I HA 0.128 4.298 4.170 0.001 0.000 0.248 151 I C 1.459 177.575 176.117 -0.002 0.000 1.111 151 I CA 1.980 63.273 61.300 -0.011 0.000 1.382 151 I CB -0.415 37.585 38.000 0.000 0.000 1.060 151 I HN 1.036 nan 8.210 nan 0.000 0.418 152 G N 0.374 109.174 108.800 -0.001 0.000 2.828 152 G HA2 -0.247 3.714 3.960 0.001 0.000 0.463 152 G HA3 -0.247 3.714 3.960 0.001 0.000 0.463 152 G C -0.488 174.415 174.900 0.005 0.000 1.394 152 G CA -0.119 44.989 45.100 0.014 0.000 0.862 152 G HN 0.277 nan 8.290 nan 0.000 0.540 153 M N 0.778 120.384 119.600 0.010 0.000 2.464 153 M HA 0.531 5.012 4.480 0.001 0.000 0.308 153 M C 0.650 176.929 176.300 -0.036 0.000 1.127 153 M CA -0.447 54.836 55.300 -0.028 0.000 0.913 153 M CB 2.646 35.211 32.600 -0.058 0.000 1.689 153 M HN 1.053 nan 8.290 nan 0.000 0.445 154 T N -2.026 112.481 114.554 -0.079 0.000 2.902 154 T HA 0.348 4.699 4.350 0.001 0.000 0.280 154 T C 0.841 175.382 174.700 -0.265 0.000 0.992 154 T CA -0.824 61.204 62.100 -0.120 0.000 1.015 154 T CB 1.737 70.556 68.868 -0.082 0.000 1.044 154 T HN 0.796 nan 8.240 nan 0.000 0.520 155 K N 0.312 120.434 120.400 -0.462 0.000 2.103 155 K HA -0.101 4.220 4.320 0.001 0.000 0.207 155 K C 1.975 178.381 176.600 -0.324 0.000 1.048 155 K CA 1.266 57.193 56.287 -0.600 0.000 0.930 155 K CB -0.458 31.581 32.500 -0.769 0.000 0.716 155 K HN 0.506 nan 8.250 nan 0.000 0.444 156 V N 1.628 121.410 119.914 -0.220 0.000 2.307 156 V HA -0.244 3.877 4.120 0.001 0.000 0.245 156 V C 1.705 177.709 176.094 -0.150 0.000 1.045 156 V CA 2.060 64.270 62.300 -0.150 0.000 1.024 156 V CB -0.423 31.340 31.823 -0.100 0.000 0.651 156 V HN 0.362 nan 8.190 nan 0.000 0.449 157 D N -0.317 119.994 120.400 -0.149 0.000 2.123 157 D HA -0.149 4.492 4.640 0.001 0.000 0.196 157 D C 1.901 178.083 176.300 -0.197 0.000 0.992 157 D CA 1.090 55.005 54.000 -0.141 0.000 0.833 157 D CB -0.254 40.477 40.800 -0.116 0.000 0.954 157 D HN 0.266 nan 8.370 nan 0.000 0.455 158 L N 0.753 121.821 121.223 -0.258 0.000 2.027 158 L HA -0.070 4.271 4.340 0.001 0.000 0.206 158 L C 2.587 179.225 176.870 -0.387 0.000 1.074 158 L CA 1.464 56.078 54.840 -0.377 0.000 0.745 158 L CB -0.980 40.836 42.059 -0.406 0.000 0.898 158 L HN 0.109 nan 8.230 nan 0.000 0.433 159 I N -1.317 119.083 120.570 -0.284 0.000 2.202 159 I HA -0.272 3.899 4.170 0.001 0.000 0.242 159 I C 2.269 178.284 176.117 -0.171 0.000 1.091 159 I CA 2.158 63.330 61.300 -0.214 0.000 1.368 159 I CB -1.479 36.431 38.000 -0.150 0.000 1.058 159 I HN 0.427 nan 8.210 nan 0.000 0.410 160 N N 1.503 120.116 118.700 -0.145 0.000 2.084 160 N HA -0.157 4.584 4.740 0.001 0.000 0.190 160 N C 1.896 177.343 175.510 -0.105 0.000 1.030 160 N CA 2.136 55.124 53.050 -0.103 0.000 0.849 160 N CB -1.243 37.193 38.487 -0.086 0.000 1.012 160 N HN 0.794 nan 8.380 nan 0.000 0.423 161 N N 1.193 119.809 118.700 -0.140 0.000 2.120 161 N HA -0.024 4.717 4.740 0.001 0.000 0.188 161 N C 1.993 177.434 175.510 -0.115 0.000 1.024 161 N CA 1.258 54.232 53.050 -0.126 0.000 0.852 161 N CB -0.785 37.607 38.487 -0.158 0.000 1.003 161 N HN 0.154 nan 8.380 nan 0.000 0.424 162 L N 0.011 121.110 121.223 -0.207 0.000 2.201 162 L HA 0.027 4.368 4.340 0.001 0.000 0.212 162 L C 2.998 179.849 176.870 -0.031 0.000 1.105 162 L CA 1.024 55.761 54.840 -0.171 0.000 0.775 162 L CB -0.466 41.275 42.059 -0.530 0.000 0.913 162 L HN 0.545 nan 8.230 nan 0.000 0.440 163 G N -0.208 108.556 108.800 -0.060 0.000 2.403 163 G HA2 -0.228 3.733 3.960 0.001 0.000 0.216 163 G HA3 -0.228 3.733 3.960 0.001 0.000 0.216 163 G C 1.714 176.623 174.900 0.014 0.000 1.154 163 G CA 1.108 46.203 45.100 -0.008 0.000 0.784 163 G HN 0.435 nan 8.290 nan 0.000 0.538 164 T N -0.300 114.253 114.554 -0.003 0.000 2.857 164 T HA 0.047 4.398 4.350 0.001 0.000 0.266 164 T C 2.379 177.086 174.700 0.012 0.000 1.048 164 T CA 0.849 62.949 62.100 -0.001 0.000 1.139 164 T CB -0.221 68.638 68.868 -0.016 0.000 0.874 164 T HN 0.208 nan 8.240 nan 0.000 0.455 165 I N 2.030 122.625 120.570 0.040 0.000 2.179 165 I HA -0.121 4.049 4.170 0.001 0.000 0.242 165 I C 3.211 179.325 176.117 -0.005 0.000 1.088 165 I CA 1.284 62.607 61.300 0.038 0.000 1.357 165 I CB -0.599 37.471 38.000 0.117 0.000 1.051 165 I HN 0.344 nan 8.210 nan 0.000 0.409 166 A N 1.380 124.237 122.820 0.060 0.000 1.908 166 A HA -0.242 4.079 4.320 0.001 0.000 0.218 166 A C 2.143 179.731 177.584 0.008 0.000 1.181 166 A CA 2.175 54.241 52.037 0.048 0.000 0.627 166 A CB -0.526 18.573 19.000 0.165 0.000 0.818 166 A HN 0.591 nan 8.150 nan 0.000 0.445 167 K N -1.337 119.072 120.400 0.016 0.000 2.397 167 K HA 0.348 4.669 4.320 0.001 0.000 0.202 167 K C 0.957 177.557 176.600 0.000 0.000 1.022 167 K CA 0.707 56.999 56.287 0.008 0.000 1.141 167 K CB 0.359 32.867 32.500 0.014 0.000 0.857 167 K HN 0.159 nan 8.250 nan 0.000 0.514 168 S N 0.765 116.461 115.700 -0.008 0.000 2.456 168 S HA 0.118 4.589 4.470 0.001 0.000 0.224 168 S C 1.110 175.724 174.600 0.023 0.000 1.035 168 S CA 0.592 58.787 58.200 -0.008 0.000 0.940 168 S CB 0.171 63.349 63.200 -0.037 0.000 0.799 168 S HN 0.706 nan 8.310 nan 0.000 0.508 169 G N 1.702 110.507 108.800 0.009 0.000 2.246 169 G HA2 -0.276 3.685 3.960 0.001 0.000 0.273 169 G HA3 -0.276 3.685 3.960 0.001 0.000 0.273 169 G C 0.578 175.548 174.900 0.118 0.000 1.055 169 G CA 0.722 45.839 45.100 0.029 0.000 0.851 169 G HN 0.447 nan 8.290 nan 0.000 0.500 170 T N 0.714 115.305 114.554 0.062 0.000 2.833 170 T HA -0.126 4.225 4.350 0.001 0.000 0.269 170 T C 2.807 177.591 174.700 0.139 0.000 1.054 170 T CA 2.194 64.330 62.100 0.060 0.000 1.135 170 T CB -0.298 68.529 68.868 -0.068 0.000 0.869 170 T HN 1.255 nan 8.240 nan 0.000 0.466 171 S N 2.752 118.483 115.700 0.052 0.000 2.387 171 S HA -0.232 4.239 4.470 0.001 0.000 0.230 171 S C 1.950 176.576 174.600 0.045 0.000 1.035 171 S CA 1.207 59.425 58.200 0.029 0.000 1.014 171 S CB -0.586 62.590 63.200 -0.040 0.000 0.836 171 S HN 0.399 nan 8.310 nan 0.000 0.466 172 N N 1.572 120.284 118.700 0.020 0.000 2.084 172 N HA 0.010 4.751 4.740 0.001 0.000 0.190 172 N C 1.391 176.847 175.510 -0.089 0.000 1.030 172 N CA 1.486 54.493 53.050 -0.072 0.000 0.849 172 N CB -0.844 37.544 38.487 -0.165 0.000 1.012 172 N HN 0.507 nan 8.380 nan 0.000 0.423 173 F N 1.461 121.385 119.950 -0.043 0.000 2.095 173 F HA -0.058 4.470 4.527 0.001 0.000 0.298 173 F C 2.322 178.178 175.800 0.094 0.000 1.104 173 F CA 0.816 58.816 58.000 0.001 0.000 1.232 173 F CB -0.577 38.355 39.000 -0.112 0.000 0.987 173 F HN -0.032 nan 8.300 nan 0.000 0.475 174 L N -0.377 121.025 121.223 0.299 0.000 2.046 174 L HA -0.214 4.127 4.340 0.001 0.000 0.208 174 L C 2.453 179.395 176.870 0.120 0.000 1.077 174 L CA 1.696 56.666 54.840 0.217 0.000 0.747 174 L CB -0.863 41.307 42.059 0.185 0.000 0.896 174 L HN 0.212 nan 8.230 nan 0.000 0.432 175 E N 0.636 120.881 120.200 0.074 0.000 2.038 175 E HA -0.276 4.075 4.350 0.001 0.000 0.195 175 E C 2.232 178.849 176.600 0.030 0.000 1.000 175 E CA 1.493 57.913 56.400 0.034 0.000 0.803 175 E CB -0.017 29.685 29.700 0.003 0.000 0.750 175 E HN 0.448 nan 8.360 nan 0.000 0.448 176 A N 0.811 123.643 122.820 0.019 0.000 1.902 176 A HA -0.180 4.141 4.320 0.001 0.000 0.217 176 A C 2.167 179.778 177.584 0.045 0.000 1.181 176 A CA 1.451 53.494 52.037 0.010 0.000 0.623 176 A CB -0.634 18.349 19.000 -0.029 0.000 0.818 176 A HN 0.339 nan 8.150 nan 0.000 0.443 177 I N -1.043 119.580 120.570 0.088 0.000 2.179 177 I HA -0.226 3.945 4.170 0.001 0.000 0.242 177 I C 2.848 179.001 176.117 0.059 0.000 1.088 177 I CA 1.568 62.923 61.300 0.091 0.000 1.357 177 I CB -0.262 37.817 38.000 0.133 0.000 1.051 177 I HN 0.341 nan 8.210 nan 0.000 0.409 178 S N 0.370 116.104 115.700 0.057 0.000 2.356 178 S HA -0.192 4.279 4.470 0.001 0.000 0.223 178 S C 2.001 176.620 174.600 0.033 0.000 1.032 178 S CA 1.456 59.682 58.200 0.043 0.000 1.005 178 S CB -0.103 63.125 63.200 0.047 0.000 0.867 178 S HN 0.295 nan 8.310 nan 0.000 0.449 179 K N 0.584 121.001 120.400 0.028 0.000 2.280 179 K HA 0.060 4.380 4.320 0.001 0.000 0.202 179 K C 1.674 178.284 176.600 0.018 0.000 1.047 179 K CA 1.215 57.514 56.287 0.019 0.000 0.942 179 K CB -0.073 32.434 32.500 0.011 0.000 0.739 179 K HN 0.219 nan 8.250 nan 0.000 0.457 180 S N -0.596 115.117 115.700 0.022 0.000 2.575 180 S HA 0.113 4.583 4.470 0.001 0.000 0.215 180 S C 1.003 175.614 174.600 0.019 0.000 0.966 180 S CA 0.456 58.668 58.200 0.020 0.000 0.911 180 S CB 0.899 64.114 63.200 0.025 0.000 0.780 180 S HN 0.563 nan 8.310 nan 0.000 0.514 181 G N 1.459 110.271 108.800 0.019 0.000 2.143 181 G HA2 -0.181 3.780 3.960 0.001 0.000 0.249 181 G HA3 -0.181 3.780 3.960 0.001 0.000 0.249 181 G C 0.343 175.251 174.900 0.013 0.000 0.981 181 G CA -0.206 44.902 45.100 0.015 0.000 0.665 181 G HN 0.794 nan 8.290 nan 0.000 0.528 182 G N -0.098 108.714 108.800 0.020 0.000 2.599 182 G HA2 0.550 4.510 3.960 0.001 0.000 0.264 182 G HA3 0.550 4.510 3.960 0.001 0.000 0.264 182 G C 0.155 175.062 174.900 0.011 0.000 1.200 182 G CA 0.452 45.563 45.100 0.018 0.000 0.896 182 G HN 0.691 nan 8.290 nan 0.000 0.536 183 D N -0.851 119.549 120.400 -0.001 0.000 2.387 183 D HA 0.248 4.889 4.640 0.001 0.000 0.255 183 D C 0.871 177.162 176.300 -0.015 0.000 1.081 183 D CA -0.963 53.030 54.000 -0.011 0.000 0.994 183 D CB 0.861 41.648 40.800 -0.022 0.000 1.127 183 D HN 0.087 nan 8.370 nan 0.000 0.513 184 M N 0.760 120.349 119.600 -0.018 0.000 2.571 184 M HA 0.013 4.494 4.480 0.001 0.000 0.235 184 M C 1.257 177.518 176.300 -0.064 0.000 1.216 184 M CA 0.092 55.380 55.300 -0.020 0.000 0.979 184 M CB -0.860 31.746 32.600 0.009 0.000 1.616 184 M HN 0.584 nan 8.290 nan 0.000 0.469 185 S N -0.715 114.935 115.700 -0.084 0.000 2.507 185 S HA -0.027 4.444 4.470 0.001 0.000 0.235 185 S C 1.533 176.026 174.600 -0.178 0.000 0.988 185 S CA 0.620 58.755 58.200 -0.108 0.000 0.944 185 S CB -0.333 62.816 63.200 -0.086 0.000 0.762 185 S HN 0.590 nan 8.310 nan 0.000 0.526 186 L N 1.235 122.289 121.223 -0.283 0.000 2.607 186 L HA 0.341 4.682 4.340 0.001 0.000 0.228 186 L C 2.143 178.662 176.870 -0.586 0.000 1.123 186 L CA 0.068 54.572 54.840 -0.559 0.000 0.890 186 L CB -0.407 41.082 42.059 -0.950 0.000 1.103 186 L HN 0.405 nan 8.230 nan 0.000 0.468 187 I N -2.475 117.950 120.570 -0.243 0.000 2.248 187 I HA -0.140 4.031 4.170 0.001 0.000 0.248 187 I C 2.287 178.410 176.117 0.010 0.000 1.107 187 I CA 1.786 63.066 61.300 -0.034 0.000 1.373 187 I CB -0.959 37.073 38.000 0.053 0.000 1.055 187 I HN 0.091 nan 8.210 nan 0.000 0.418 188 G N 0.321 109.092 108.800 -0.048 0.000 2.434 188 G HA2 -0.216 3.745 3.960 0.001 0.000 0.214 188 G HA3 -0.216 3.745 3.960 0.001 0.000 0.214 188 G C 1.609 176.507 174.900 -0.004 0.000 1.202 188 G CA 0.768 45.860 45.100 -0.014 0.000 0.788 188 G HN 0.524 nan 8.290 nan 0.000 0.539 189 Q N -0.762 118.993 119.800 -0.075 0.000 2.135 189 Q HA -0.090 4.251 4.340 0.001 0.000 0.204 189 Q C 2.298 178.368 176.000 0.117 0.000 0.981 189 Q CA 1.027 56.809 55.803 -0.035 0.000 0.856 189 Q CB -0.203 28.460 28.738 -0.126 0.000 0.902 189 Q HN 0.477 nan 8.270 nan 0.000 0.425 190 F N -0.807 119.121 119.950 -0.037 0.000 2.558 190 F HA 0.118 4.646 4.527 0.001 0.000 0.298 190 F C 1.679 177.470 175.800 -0.016 0.000 1.119 190 F CA 1.064 59.028 58.000 -0.060 0.000 1.451 190 F CB -0.405 38.554 39.000 -0.069 0.000 1.091 190 F HN 0.179 nan 8.300 nan 0.000 0.563 191 G N 0.308 109.229 108.800 0.201 0.000 2.171 191 G HA2 -0.196 3.765 3.960 0.001 0.000 0.238 191 G HA3 -0.196 3.765 3.960 0.001 0.000 0.238 191 G C 0.578 175.614 174.900 0.227 0.000 1.039 191 G CA 0.437 45.633 45.100 0.160 0.000 0.759 191 G HN 0.606 nan 8.290 nan 0.000 0.501 192 V N -3.147 116.933 119.914 0.277 0.000 3.346 192 V HA 0.633 4.753 4.120 0.001 0.000 0.309 192 V C 2.094 178.430 176.094 0.403 0.000 1.457 192 V CA 1.228 63.778 62.300 0.417 0.000 1.069 192 V CB 0.079 32.107 31.823 0.343 0.000 0.944 192 V HN 0.889 nan 8.190 nan 0.000 0.449 193 G N 0.879 109.828 108.800 0.249 0.000 2.475 193 G HA2 -0.320 3.641 3.960 0.001 0.000 0.220 193 G HA3 -0.320 3.641 3.960 0.001 0.000 0.220 193 G C 1.226 176.224 174.900 0.164 0.000 1.125 193 G CA 1.385 46.584 45.100 0.166 0.000 0.755 193 G HN 0.607 nan 8.290 nan 0.000 0.565 194 F N 0.877 120.836 119.950 0.015 0.000 2.126 194 F HA -0.134 4.394 4.527 0.001 0.000 0.299 194 F C 2.257 177.974 175.800 -0.137 0.000 1.096 194 F CA 1.213 59.144 58.000 -0.116 0.000 1.255 194 F CB -0.221 38.639 39.000 -0.233 0.000 0.997 194 F HN 0.219 nan 8.300 nan 0.000 0.479 195 Y N 0.555 120.963 120.300 0.180 0.000 2.569 195 Y HA -0.134 4.417 4.550 0.001 0.000 0.293 195 Y C 2.766 178.739 175.900 0.122 0.000 1.144 195 Y CA 0.918 59.138 58.100 0.201 0.000 1.321 195 Y CB -1.264 37.350 38.460 0.256 0.000 0.982 195 Y HN 0.231 nan 8.280 nan 0.000 0.558 196 S N -0.531 115.239 115.700 0.116 0.000 2.474 196 S HA -0.134 4.336 4.470 0.001 0.000 0.235 196 S C 2.191 176.778 174.600 -0.021 0.000 0.997 196 S CA 0.546 58.799 58.200 0.088 0.000 0.949 196 S CB -0.509 62.747 63.200 0.093 0.000 0.766 196 S HN 0.377 nan 8.310 nan 0.000 0.517 197 A N 0.937 123.595 122.820 -0.269 0.000 2.070 197 A HA 0.150 4.471 4.320 0.001 0.000 0.220 197 A C 1.512 178.694 177.584 -0.669 0.000 1.159 197 A CA 0.836 52.535 52.037 -0.562 0.000 0.656 197 A CB -0.995 17.462 19.000 -0.905 0.000 0.800 197 A HN 0.613 nan 8.150 nan 0.000 0.453 198 F N -0.595 119.249 119.950 -0.177 0.000 2.804 198 F HA 0.176 4.703 4.527 0.001 0.000 0.303 198 F C 1.565 177.317 175.800 -0.080 0.000 1.154 198 F CA 0.150 58.085 58.000 -0.108 0.000 1.401 198 F CB -0.155 38.825 39.000 -0.034 0.000 1.106 198 F HN 0.119 nan 8.300 nan 0.000 0.568 199 L N -0.622 120.593 121.223 -0.014 0.000 2.209 199 L HA -0.071 4.270 4.340 0.001 0.000 0.207 199 L C 2.087 178.911 176.870 -0.078 0.000 1.094 199 L CA 0.793 55.636 54.840 0.005 0.000 0.790 199 L CB -0.089 41.992 42.059 0.037 0.000 0.932 199 L HN 0.199 nan 8.230 nan 0.000 0.447 200 V N -5.267 114.493 119.914 -0.256 0.000 3.612 200 V HA 0.517 4.638 4.120 0.001 0.000 0.268 200 V C 0.606 176.535 176.094 -0.275 0.000 1.365 200 V CA 0.065 62.180 62.300 -0.308 0.000 1.044 200 V CB 0.131 31.616 31.823 -0.563 0.000 0.820 200 V HN 0.070 nan 8.190 nan 0.000 0.444 201 A N 1.539 124.174 122.820 -0.308 0.000 2.374 201 A HA 0.730 5.051 4.320 0.001 0.000 0.317 201 A C 0.092 177.650 177.584 -0.043 0.000 1.094 201 A CA 0.197 52.097 52.037 -0.228 0.000 0.765 201 A CB 1.550 20.320 19.000 -0.382 0.000 1.268 201 A HN 0.439 nan 8.150 nan 0.000 0.438 202 D N 0.289 120.726 120.400 0.062 0.000 2.379 202 D HA 0.180 4.820 4.640 0.001 0.000 0.208 202 D C 0.275 176.718 176.300 0.239 0.000 1.065 202 D CA 0.446 54.554 54.000 0.179 0.000 0.848 202 D CB 0.318 41.176 40.800 0.096 0.000 0.949 202 D HN 0.393 nan 8.370 nan 0.000 0.509 203 K N 0.196 120.697 120.400 0.169 0.000 2.525 203 K HA 0.536 4.856 4.320 0.001 0.000 0.254 203 K C -2.083 174.575 176.600 0.096 0.000 0.934 203 K CA -0.864 55.518 56.287 0.158 0.000 0.802 203 K CB 2.662 35.139 32.500 -0.039 0.000 1.295 203 K HN -0.162 nan 8.250 nan 0.000 0.433 204 V N 5.500 125.444 119.914 0.051 0.000 2.447 204 V HA 0.429 4.549 4.120 0.001 0.000 0.292 204 V C -0.589 175.469 176.094 -0.060 0.000 1.021 204 V CA -0.700 61.544 62.300 -0.093 0.000 0.850 204 V CB 1.465 33.046 31.823 -0.403 0.000 1.005 204 V HN 0.656 nan 8.190 nan 0.000 0.426 205 I N 5.270 125.826 120.570 -0.023 0.000 2.328 205 I HA 0.413 4.583 4.170 0.001 0.000 0.287 205 I C -0.358 175.586 176.117 -0.288 0.000 1.012 205 I CA -0.712 60.486 61.300 -0.171 0.000 1.195 205 I CB 1.789 39.719 38.000 -0.116 0.000 1.350 205 I HN 0.259 nan 8.210 nan 0.000 0.464 206 V N 7.486 127.216 119.914 -0.307 0.000 2.383 206 V HA 0.269 4.389 4.120 0.001 0.000 0.275 206 V C -0.660 175.297 176.094 -0.230 0.000 1.036 206 V CA -0.435 61.780 62.300 -0.142 0.000 0.889 206 V CB 0.833 32.663 31.823 0.012 0.000 0.985 206 V HN 0.393 nan 8.190 nan 0.000 0.459 207 Y N 2.743 123.089 120.300 0.078 0.000 2.331 207 Y HA 0.632 5.183 4.550 0.002 0.000 0.338 207 Y C 0.518 176.463 175.900 0.075 0.000 0.992 207 Y CA -0.395 57.742 58.100 0.061 0.000 1.121 207 Y CB 2.060 40.546 38.460 0.043 0.000 1.184 207 Y HN 0.557 nan 8.280 nan 0.000 0.469 208 T N 3.118 117.796 114.554 0.206 0.000 2.916 208 T HA 0.615 4.966 4.350 0.001 0.000 0.305 208 T C -1.785 173.001 174.700 0.143 0.000 1.119 208 T CA -0.876 61.316 62.100 0.152 0.000 1.008 208 T CB 1.081 70.022 68.868 0.122 0.000 1.129 208 T HN 0.512 nan 8.240 nan 0.000 0.480 209 K N 3.491 123.952 120.400 0.102 0.000 2.652 209 K HA 0.435 4.755 4.320 0.001 0.000 0.249 209 K C -1.310 175.326 176.600 0.059 0.000 0.986 209 K CA -0.634 55.707 56.287 0.088 0.000 0.867 209 K CB 0.933 33.473 32.500 0.066 0.000 1.201 209 K HN 0.567 nan 8.250 nan 0.000 0.450 210 N N 3.503 122.239 118.700 0.061 0.000 2.361 210 N HA 0.199 4.940 4.740 0.001 0.000 0.302 210 N C -0.024 175.508 175.510 0.037 0.000 1.074 210 N CA -0.342 52.730 53.050 0.036 0.000 0.850 210 N CB 1.200 39.701 38.487 0.023 0.000 1.228 210 N HN 0.549 nan 8.380 nan 0.000 0.491 211 N N 1.857 120.572 118.700 0.025 0.000 2.096 211 N HA -0.180 4.561 4.740 0.001 0.000 0.195 211 N C 0.069 175.594 175.510 0.025 0.000 1.017 211 N CA 1.496 54.559 53.050 0.022 0.000 0.870 211 N CB -0.110 38.385 38.487 0.014 0.000 1.024 211 N HN 0.627 nan 8.380 nan 0.000 0.434 212 D N 0.087 120.501 120.400 0.024 0.000 2.338 212 D HA 0.052 4.693 4.640 0.001 0.000 0.239 212 D C -0.024 176.299 176.300 0.038 0.000 1.095 212 D CA 0.613 54.627 54.000 0.024 0.000 0.888 212 D CB 0.122 40.930 40.800 0.013 0.000 0.899 212 D HN 0.237 nan 8.370 nan 0.000 0.525 213 D N -0.721 119.715 120.400 0.060 0.000 2.692 213 D HA 0.162 4.803 4.640 0.001 0.000 0.303 213 D C -0.586 175.795 176.300 0.135 0.000 1.278 213 D CA -0.510 53.556 54.000 0.110 0.000 0.852 213 D CB 1.196 42.069 40.800 0.121 0.000 1.375 213 D HN -0.236 nan 8.370 nan 0.000 0.453 214 E N -0.056 120.266 120.200 0.202 0.000 2.385 214 E HA 0.233 4.584 4.350 0.001 0.000 0.254 214 E C -0.341 176.327 176.600 0.114 0.000 1.228 214 E CA -0.464 55.989 56.400 0.087 0.000 0.956 214 E CB 0.800 30.470 29.700 -0.050 0.000 1.116 214 E HN 0.204 nan 8.360 nan 0.000 0.507 215 Q N 1.029 120.817 119.800 -0.020 0.000 2.288 215 Q HA 0.165 4.506 4.340 0.001 0.000 0.258 215 Q C -1.676 174.261 176.000 -0.105 0.000 0.957 215 Q CA -0.004 55.815 55.803 0.026 0.000 0.919 215 Q CB 0.398 29.149 28.738 0.023 0.000 1.185 215 Q HN 0.361 nan 8.270 nan 0.000 0.408 216 Y N 2.682 122.997 120.300 0.025 0.000 2.549 216 Y HA 0.540 5.091 4.550 0.002 0.000 0.339 216 Y C -0.289 175.570 175.900 -0.068 0.000 1.053 216 Y CA -0.895 57.192 58.100 -0.021 0.000 1.105 216 Y CB 1.592 40.040 38.460 -0.019 0.000 1.258 216 Y HN 0.502 nan 8.280 nan 0.000 0.478 217 I N 1.296 121.802 120.570 -0.108 0.000 2.433 217 I HA 0.182 4.353 4.170 0.001 0.000 0.292 217 I C -1.487 174.514 176.117 -0.193 0.000 1.001 217 I CA -0.578 60.514 61.300 -0.347 0.000 1.119 217 I CB 1.506 39.039 38.000 -0.777 0.000 1.289 217 I HN 0.585 nan 8.210 nan 0.000 0.438 218 W N 8.098 129.255 121.300 -0.238 0.000 2.466 218 W HA 0.422 5.083 4.660 0.001 0.000 0.303 218 W C -0.706 175.813 176.519 0.000 0.000 0.999 218 W CA -0.857 56.447 57.345 -0.068 0.000 1.437 218 W CB 0.828 30.269 29.460 -0.032 0.000 1.274 218 W HN 0.428 nan 8.180 nan 0.000 0.417 219 E N 3.507 123.709 120.200 0.003 0.000 2.283 219 E HA 0.538 4.889 4.350 0.001 0.000 0.278 219 E C -0.702 175.903 176.600 0.008 0.000 1.027 219 E CA -0.055 56.326 56.400 -0.032 0.000 0.843 219 E CB 1.021 30.792 29.700 0.119 0.000 1.062 219 E HN 0.266 nan 8.360 nan 0.000 0.401 220 S N 2.147 117.852 115.700 0.007 0.000 2.538 220 S HA 0.418 4.889 4.470 0.001 0.000 0.288 220 S C -0.966 173.808 174.600 0.290 0.000 1.108 220 S CA -0.792 57.534 58.200 0.209 0.000 0.971 220 S CB 2.044 65.399 63.200 0.259 0.000 1.041 220 S HN 0.534 nan 8.310 nan 0.000 0.483 221 T N 1.613 116.289 114.554 0.203 0.000 2.940 221 T HA 0.540 4.891 4.350 0.001 0.000 0.288 221 T C 1.357 175.986 174.700 -0.119 0.000 1.033 221 T CA -0.549 61.627 62.100 0.127 0.000 1.033 221 T CB 1.536 70.458 68.868 0.089 0.000 1.079 221 T HN 0.619 nan 8.240 nan 0.000 0.496 222 A N 0.831 123.601 122.820 -0.082 0.000 2.125 222 A HA -0.039 4.282 4.320 0.001 0.000 0.219 222 A C 1.313 178.780 177.584 -0.196 0.000 1.156 222 A CA 1.366 53.262 52.037 -0.235 0.000 0.671 222 A CB -0.775 18.237 19.000 0.020 0.000 0.794 222 A HN 0.896 nan 8.150 nan 0.000 0.459 223 D N -2.166 118.177 120.400 -0.096 0.000 2.460 223 D HA 0.458 5.099 4.640 0.001 0.000 0.229 223 D C 0.690 176.977 176.300 -0.022 0.000 1.170 223 D CA 0.428 54.400 54.000 -0.046 0.000 0.827 223 D CB -0.268 40.531 40.800 -0.001 0.000 0.973 223 D HN 0.653 nan 8.370 nan 0.000 0.496 224 A N -1.629 121.149 122.820 -0.071 0.000 2.910 224 A HA -0.174 4.147 4.320 0.001 0.000 0.267 224 A C 1.067 178.808 177.584 0.262 0.000 1.310 224 A CA 1.510 53.562 52.037 0.023 0.000 0.934 224 A CB -2.492 16.487 19.000 -0.035 0.000 1.057 224 A HN 0.822 nan 8.150 nan 0.000 0.742 225 K N -0.412 120.122 120.400 0.223 0.000 2.234 225 K HA 0.674 4.995 4.320 0.001 0.000 0.282 225 K C -0.442 176.401 176.600 0.404 0.000 1.039 225 K CA 0.303 56.764 56.287 0.291 0.000 0.928 225 K CB 0.225 32.814 32.500 0.148 0.000 1.039 225 K HN 1.681 nan 8.250 nan 0.000 0.470 226 F N -1.274 118.798 119.950 0.204 0.000 2.650 226 F HA 0.861 5.389 4.527 0.001 0.000 0.320 226 F C -0.277 175.651 175.800 0.214 0.000 1.091 226 F CA -1.106 57.043 58.000 0.248 0.000 0.962 226 F CB 1.762 41.009 39.000 0.411 0.000 1.363 226 F HN 0.485 nan 8.300 nan 0.000 0.482 227 T N 1.860 116.552 114.554 0.229 0.000 3.041 227 T HA 0.701 5.052 4.350 0.001 0.000 0.321 227 T C -1.757 173.171 174.700 0.380 0.000 1.184 227 T CA -0.416 61.763 62.100 0.132 0.000 1.050 227 T CB 1.023 69.981 68.868 0.151 0.000 1.159 227 T HN 0.709 nan 8.240 nan 0.000 0.469 228 I N 5.989 126.735 120.570 0.293 0.000 2.465 228 I HA 0.679 4.850 4.170 0.001 0.000 0.291 228 I C -1.033 175.299 176.117 0.359 0.000 1.014 228 I CA -0.898 60.569 61.300 0.279 0.000 1.093 228 I CB 1.659 39.746 38.000 0.146 0.000 1.267 228 I HN 0.765 nan 8.210 nan 0.000 0.431 229 Y N 2.675 123.125 120.300 0.250 0.000 2.624 229 Y HA 0.550 5.101 4.550 0.001 0.000 0.334 229 Y C -1.157 174.849 175.900 0.176 0.000 1.155 229 Y CA -1.548 56.683 58.100 0.217 0.000 1.046 229 Y CB 0.835 39.357 38.460 0.104 0.000 1.316 229 Y HN 0.259 nan 8.280 nan 0.000 0.457 230 K N 1.596 122.040 120.400 0.073 0.000 2.382 230 K HA 0.034 4.355 4.320 0.001 0.000 0.275 230 K C -0.788 175.771 176.600 -0.068 0.000 1.009 230 K CA -0.200 55.848 56.287 -0.398 0.000 0.970 230 K CB 0.360 32.639 32.500 -0.368 0.000 0.934 230 K HN 0.676 nan 8.250 nan 0.000 0.479 231 D N 3.331 123.651 120.400 -0.133 0.000 2.371 231 D HA 0.052 4.693 4.640 0.001 0.000 0.256 231 D C -1.700 174.626 176.300 0.043 0.000 1.193 231 D CA -2.098 51.917 54.000 0.025 0.000 0.881 231 D CB 1.229 42.053 40.800 0.040 0.000 1.143 231 D HN 0.191 nan 8.370 nan 0.000 0.473 232 P HA -0.077 nan 4.420 nan 0.000 0.215 232 P C 1.131 178.455 177.300 0.040 0.000 1.153 232 P CA 0.914 64.054 63.100 0.067 0.000 0.853 232 P CB 0.242 31.993 31.700 0.086 0.000 0.788 233 R N -0.924 119.605 120.500 0.048 0.000 2.241 233 R HA 0.103 4.444 4.340 0.001 0.000 0.224 233 R C 1.315 177.621 176.300 0.009 0.000 1.101 233 R CA 0.805 56.920 56.100 0.026 0.000 0.995 233 R CB -0.733 29.581 30.300 0.024 0.000 0.870 233 R HN 0.279 nan 8.270 nan 0.000 0.463 234 G N -0.436 108.366 108.800 0.004 0.000 2.545 234 G HA2 -0.252 3.708 3.960 0.001 0.000 0.216 234 G HA3 -0.252 3.708 3.960 0.001 0.000 0.216 234 G C -0.435 174.461 174.900 -0.008 0.000 1.314 234 G CA -0.373 44.720 45.100 -0.011 0.000 0.906 234 G HN 0.312 nan 8.290 nan 0.000 0.563 235 A N 0.459 123.275 122.820 -0.007 0.000 3.051 235 A HA 0.544 4.865 4.320 0.001 0.000 0.257 235 A C 1.878 179.460 177.584 -0.003 0.000 1.785 235 A CA 1.626 53.664 52.037 0.002 0.000 1.420 235 A CB -1.170 17.832 19.000 0.004 0.000 1.063 235 A HN 2.195 nan 8.150 nan 0.000 0.630 236 T N -1.878 112.671 114.554 -0.009 0.000 3.051 236 T HA -0.035 4.316 4.350 0.001 0.000 0.269 236 T C 1.374 176.058 174.700 -0.027 0.000 1.127 236 T CA 1.086 63.172 62.100 -0.025 0.000 1.107 236 T CB -0.330 68.510 68.868 -0.047 0.000 0.898 236 T HN 0.416 nan 8.240 nan 0.000 0.517 237 L N -0.565 120.653 121.223 -0.010 0.000 2.416 237 L HA 0.108 4.449 4.340 0.001 0.000 0.216 237 L C 2.019 178.883 176.870 -0.009 0.000 1.098 237 L CA 0.079 54.915 54.840 -0.006 0.000 0.840 237 L CB -0.042 42.030 42.059 0.022 0.000 0.981 237 L HN 0.156 nan 8.230 nan 0.000 0.462 238 K N -0.917 119.481 120.400 -0.004 0.000 9.188 238 K HA -0.282 4.038 4.320 0.001 0.000 0.503 238 K C 0.708 177.309 176.600 0.002 0.000 0.367 238 K CA 2.003 58.287 56.287 -0.005 0.000 1.958 238 K CB -0.938 31.552 32.500 -0.017 0.000 0.698 238 K HN 0.529 nan 8.250 nan 0.000 1.029 239 R N -0.093 120.406 120.500 -0.002 0.000 2.561 239 R HA 0.494 4.834 4.340 0.001 0.000 0.266 239 R C -0.211 176.088 176.300 -0.002 0.000 1.091 239 R CA 0.412 56.514 56.100 0.002 0.000 0.927 239 R CB 1.732 32.029 30.300 -0.005 0.000 1.240 239 R HN 1.109 nan 8.270 nan 0.000 0.449 240 G N 0.946 109.751 108.800 0.008 0.000 2.331 240 G HA2 -0.059 3.902 3.960 0.001 0.000 0.479 240 G HA3 -0.059 3.902 3.960 0.001 0.000 0.479 240 G C -1.458 173.465 174.900 0.039 0.000 1.262 240 G CA -0.540 44.565 45.100 0.007 0.000 1.029 240 G HN 0.566 nan 8.290 nan 0.000 0.487 241 T N 0.147 114.729 114.554 0.047 0.000 2.886 241 T HA 0.692 5.043 4.350 0.001 0.000 0.292 241 T C -0.166 174.599 174.700 0.109 0.000 1.012 241 T CA -0.600 61.553 62.100 0.089 0.000 0.982 241 T CB 2.082 70.998 68.868 0.080 0.000 1.018 241 T HN 0.736 nan 8.240 nan 0.000 0.451 242 R N 2.625 123.228 120.500 0.172 0.000 2.445 242 R HA 0.685 5.026 4.340 0.001 0.000 0.308 242 R C -1.294 175.153 176.300 0.244 0.000 0.961 242 R CA -0.703 55.518 56.100 0.202 0.000 0.862 242 R CB 0.669 31.101 30.300 0.220 0.000 1.144 242 R HN 0.625 nan 8.270 nan 0.000 0.447 243 I N 3.284 123.966 120.570 0.186 0.000 2.420 243 I HA 0.216 4.387 4.170 0.001 0.000 0.282 243 I C -0.576 175.611 176.117 0.116 0.000 1.019 243 I CA -0.486 60.905 61.300 0.151 0.000 1.130 243 I CB 2.055 40.150 38.000 0.158 0.000 1.262 243 I HN 0.508 nan 8.210 nan 0.000 0.454 244 S N 7.317 123.085 115.700 0.113 0.000 2.457 244 S HA 0.612 5.083 4.470 0.001 0.000 0.289 244 S C -0.241 174.324 174.600 -0.058 0.000 1.163 244 S CA -0.588 57.641 58.200 0.048 0.000 1.078 244 S CB 0.948 64.233 63.200 0.142 0.000 0.987 244 S HN 0.364 nan 8.310 nan 0.000 0.482 245 L N 3.830 124.974 121.223 -0.132 0.000 2.305 245 L HA 0.435 4.776 4.340 0.001 0.000 0.284 245 L C -0.771 175.970 176.870 -0.214 0.000 1.013 245 L CA -0.809 53.926 54.840 -0.174 0.000 0.819 245 L CB 0.725 42.647 42.059 -0.229 0.000 1.227 245 L HN 0.664 nan 8.230 nan 0.000 0.417 246 H N 3.722 122.739 119.070 -0.087 0.000 3.014 246 H HA 0.308 4.865 4.556 0.001 0.000 0.266 246 H C -0.001 175.282 175.328 -0.074 0.000 1.455 246 H CA -0.284 55.736 56.048 -0.048 0.000 1.402 246 H CB 0.053 29.807 29.762 -0.014 0.000 1.626 246 H HN 0.396 nan 8.280 nan 0.000 0.520 247 L N 2.361 123.564 121.223 -0.032 0.000 2.506 247 L HA -0.010 4.330 4.340 0.001 0.000 0.281 247 L C 0.715 177.574 176.870 -0.019 0.000 1.228 247 L CA 0.337 55.138 54.840 -0.065 0.000 0.850 247 L CB 0.365 42.380 42.059 -0.073 0.000 1.110 247 L HN 0.504 nan 8.230 nan 0.000 0.496 248 K N 1.581 121.961 120.400 -0.035 0.000 2.237 248 K HA 0.139 4.460 4.320 0.001 0.000 0.270 248 K C 1.194 177.789 176.600 -0.008 0.000 1.015 248 K CA 0.290 56.571 56.287 -0.010 0.000 0.949 248 K CB 0.880 33.373 32.500 -0.013 0.000 0.976 248 K HN 0.682 nan 8.250 nan 0.000 0.472 249 E N 1.910 122.111 120.200 0.002 0.000 2.219 249 E HA -0.273 4.078 4.350 0.001 0.000 0.198 249 E C 1.490 178.091 176.600 0.002 0.000 0.998 249 E CA 2.128 58.530 56.400 0.003 0.000 0.818 249 E CB -0.684 29.020 29.700 0.006 0.000 0.741 249 E HN 0.798 nan 8.360 nan 0.000 0.477 250 D N -0.380 120.020 120.400 0.000 0.000 2.149 250 D HA 0.021 4.662 4.640 0.001 0.000 0.198 250 D C 1.294 177.596 176.300 0.004 0.000 0.990 250 D CA 1.663 55.665 54.000 0.003 0.000 0.839 250 D CB -0.143 40.658 40.800 0.001 0.000 0.948 250 D HN 0.476 nan 8.370 nan 0.000 0.460 251 A N -0.804 122.012 122.820 -0.007 0.000 2.812 251 A HA 0.324 4.645 4.320 0.001 0.000 0.294 251 A C 1.418 178.997 177.584 -0.008 0.000 1.014 251 A CA 0.314 52.346 52.037 -0.008 0.000 1.024 251 A CB -0.501 18.477 19.000 -0.038 0.000 1.162 251 A HN 0.229 nan 8.150 nan 0.000 0.511 252 T N -2.102 112.452 114.554 -0.001 0.000 2.915 252 T HA -0.139 4.212 4.350 0.001 0.000 0.269 252 T C 1.282 175.988 174.700 0.010 0.000 1.071 252 T CA 1.606 63.707 62.100 0.001 0.000 1.132 252 T CB -0.488 68.381 68.868 0.002 0.000 0.878 252 T HN 0.315 nan 8.240 nan 0.000 0.479 253 N N 1.361 120.071 118.700 0.018 0.000 2.513 253 N HA 0.066 4.806 4.740 0.001 0.000 0.187 253 N C 1.281 176.812 175.510 0.035 0.000 1.056 253 N CA 0.485 53.549 53.050 0.023 0.000 0.907 253 N CB -0.618 37.884 38.487 0.025 0.000 0.954 253 N HN 0.475 nan 8.380 nan 0.000 0.445 254 L N -0.350 120.902 121.223 0.048 0.000 2.610 254 L HA 0.075 4.416 4.340 0.001 0.000 0.232 254 L C 1.101 178.006 176.870 0.058 0.000 1.149 254 L CA 0.298 55.186 54.840 0.080 0.000 0.872 254 L CB -0.042 42.093 42.059 0.127 0.000 0.992 254 L HN 0.161 nan 8.230 nan 0.000 0.447 255 L N -1.282 119.959 121.223 0.029 0.000 2.585 255 L HA 0.134 4.474 4.340 0.001 0.000 0.226 255 L C 0.307 177.184 176.870 0.011 0.000 1.113 255 L CA -0.174 54.676 54.840 0.016 0.000 0.876 255 L CB -0.170 41.891 42.059 0.003 0.000 1.072 255 L HN 0.212 nan 8.230 nan 0.000 0.468 256 N N 0.442 119.150 118.700 0.013 0.000 2.514 256 N HA -0.014 4.727 4.740 0.001 0.000 0.277 256 N C 0.655 176.166 175.510 0.003 0.000 1.126 256 N CA -0.105 52.949 53.050 0.006 0.000 0.978 256 N CB 1.396 39.886 38.487 0.005 0.000 1.106 256 N HN -0.031 nan 8.380 nan 0.000 0.461 257 D N 2.105 122.505 120.400 0.002 0.000 2.108 257 D HA -0.167 4.474 4.640 0.001 0.000 0.190 257 D C 1.150 177.429 176.300 -0.035 0.000 0.995 257 D CA 1.602 55.600 54.000 -0.004 0.000 0.834 257 D CB 0.347 41.161 40.800 0.024 0.000 0.967 257 D HN 0.467 nan 8.370 nan 0.000 0.446 258 K N 0.422 120.805 120.400 -0.029 0.000 2.063 258 K HA -0.196 4.125 4.320 0.001 0.000 0.208 258 K C 2.205 178.779 176.600 -0.044 0.000 1.048 258 K CA 1.174 57.437 56.287 -0.040 0.000 0.928 258 K CB -0.081 32.402 32.500 -0.027 0.000 0.713 258 K HN 0.015 nan 8.250 nan 0.000 0.442 259 K N 1.326 121.709 120.400 -0.027 0.000 2.002 259 K HA -0.108 4.212 4.320 0.001 0.000 0.209 259 K C 2.054 178.633 176.600 -0.035 0.000 1.048 259 K CA 1.126 57.399 56.287 -0.023 0.000 0.930 259 K CB -0.146 32.357 32.500 0.004 0.000 0.714 259 K HN 0.009 nan 8.250 nan 0.000 0.438 260 L N 0.401 121.611 121.223 -0.021 0.000 2.042 260 L HA -0.231 4.109 4.340 0.001 0.000 0.210 260 L C 2.629 179.463 176.870 -0.060 0.000 1.076 260 L CA 1.445 56.271 54.840 -0.023 0.000 0.749 260 L CB -0.319 41.740 42.059 0.001 0.000 0.893 260 L HN 0.372 nan 8.230 nan 0.000 0.432 261 M N -0.955 118.598 119.600 -0.079 0.000 2.080 261 M HA -0.268 4.212 4.480 0.001 0.000 0.260 261 M C 2.074 178.307 176.300 -0.111 0.000 1.068 261 M CA 1.861 57.099 55.300 -0.104 0.000 1.109 261 M CB -0.708 31.816 32.600 -0.127 0.000 1.342 261 M HN 0.339 nan 8.290 nan 0.000 0.405 262 D N 0.852 121.186 120.400 -0.111 0.000 2.092 262 D HA -0.171 4.470 4.640 0.001 0.000 0.193 262 D C 2.019 178.192 176.300 -0.212 0.000 0.994 262 D CA 1.475 55.395 54.000 -0.133 0.000 0.828 262 D CB -0.021 40.715 40.800 -0.107 0.000 0.963 262 D HN 0.314 nan 8.370 nan 0.000 0.450 263 L N 0.465 121.550 121.223 -0.230 0.000 2.046 263 L HA -0.172 4.169 4.340 0.001 0.000 0.208 263 L C 2.793 179.428 176.870 -0.391 0.000 1.077 263 L CA 0.723 55.323 54.840 -0.401 0.000 0.747 263 L CB -0.387 41.541 42.059 -0.218 0.000 0.896 263 L HN 0.102 nan 8.230 nan 0.000 0.432 264 I N -0.878 119.587 120.570 -0.175 0.000 2.179 264 I HA -0.298 3.872 4.170 0.001 0.000 0.242 264 I C 2.880 178.934 176.117 -0.104 0.000 1.088 264 I CA 1.349 62.596 61.300 -0.088 0.000 1.357 264 I CB -0.355 37.622 38.000 -0.038 0.000 1.051 264 I HN 0.201 nan 8.210 nan 0.000 0.409 265 S N 0.690 116.312 115.700 -0.129 0.000 2.370 265 S HA -0.285 4.186 4.470 0.001 0.000 0.226 265 S C 2.174 176.698 174.600 -0.126 0.000 1.033 265 S CA 1.828 59.962 58.200 -0.111 0.000 1.011 265 S CB -0.214 62.921 63.200 -0.108 0.000 0.852 265 S HN 0.322 nan 8.310 nan 0.000 0.457 266 K N -0.924 119.338 120.400 -0.230 0.000 2.026 266 K HA -0.092 4.228 4.320 0.001 0.000 0.208 266 K C 1.169 177.695 176.600 -0.124 0.000 1.048 266 K CA 1.518 57.643 56.287 -0.271 0.000 0.929 266 K CB -0.225 31.947 32.500 -0.546 0.000 0.713 266 K HN 0.482 nan 8.250 nan 0.000 0.439 267 Y N 0.069 120.333 120.300 -0.059 0.000 2.461 267 Y HA 0.109 4.660 4.550 0.001 0.000 0.277 267 Y C 1.207 177.079 175.900 -0.046 0.000 1.182 267 Y CA -0.120 57.943 58.100 -0.062 0.000 1.276 267 Y CB 0.187 38.592 38.460 -0.093 0.000 1.087 267 Y HN 0.061 nan 8.280 nan 0.000 0.519 268 S N -2.326 113.421 115.700 0.077 0.000 2.588 268 S HA 0.246 4.717 4.470 0.001 0.000 0.245 268 S C 1.578 176.191 174.600 0.021 0.000 1.021 268 S CA 0.256 58.482 58.200 0.043 0.000 1.006 268 S CB -0.174 63.036 63.200 0.017 0.000 0.830 268 S HN 0.372 nan 8.310 nan 0.000 0.468 269 Q N 1.136 120.953 119.800 0.027 0.000 1.975 269 Q HA 0.064 4.405 4.340 0.001 0.000 0.205 269 Q C 1.856 177.858 176.000 0.002 0.000 0.990 269 Q CA 2.042 57.851 55.803 0.010 0.000 0.845 269 Q CB -1.561 27.187 28.738 0.017 0.000 0.913 269 Q HN 1.389 nan 8.270 nan 0.000 0.420 270 F N 0.475 120.430 119.950 0.008 0.000 2.713 270 F HA 0.584 5.112 4.527 0.001 0.000 0.294 270 F C 0.559 176.360 175.800 0.003 0.000 1.152 270 F CA -0.828 57.171 58.000 -0.002 0.000 1.385 270 F CB -0.135 38.864 39.000 -0.002 0.000 0.981 270 F HN 0.317 nan 8.300 nan 0.000 0.514 271 I N 1.383 121.961 120.570 0.012 0.000 2.352 271 I HA 0.173 4.344 4.170 0.001 0.000 0.290 271 I C 0.841 176.949 176.117 -0.016 0.000 1.036 271 I CA -0.320 61.001 61.300 0.035 0.000 1.336 271 I CB 1.202 39.242 38.000 0.067 0.000 1.407 271 I HN 0.415 nan 8.210 nan 0.000 0.497 272 Q N 4.377 124.126 119.800 -0.085 0.000 2.331 272 Q HA 0.089 4.429 4.340 0.001 0.000 0.203 272 Q C -0.057 175.721 176.000 -0.370 0.000 0.944 272 Q CA 0.897 56.532 55.803 -0.279 0.000 0.892 272 Q CB 0.220 28.678 28.738 -0.467 0.000 0.983 272 Q HN 0.465 nan 8.270 nan 0.000 0.482 273 F N 1.849 121.799 119.950 0.001 0.000 2.403 273 F HA 0.314 4.842 4.527 0.001 0.000 0.326 273 F C -1.786 174.004 175.800 -0.017 0.000 1.081 273 F CA -2.691 55.312 58.000 0.005 0.000 1.041 273 F CB 0.490 39.501 39.000 0.019 0.000 1.234 273 F HN -0.117 nan 8.300 nan 0.000 0.503 274 P HA 0.274 nan 4.420 nan 0.000 0.275 274 P C -0.826 176.457 177.300 -0.027 0.000 1.228 274 P CA 0.091 63.181 63.100 -0.017 0.000 0.786 274 P CB 1.198 32.873 31.700 -0.042 0.000 0.927 275 I N 3.029 123.500 120.570 -0.164 0.000 2.418 275 I HA 0.319 4.490 4.170 0.001 0.000 0.287 275 I C -0.412 175.610 176.117 -0.159 0.000 1.008 275 I CA -0.825 60.441 61.300 -0.056 0.000 1.104 275 I CB 1.154 39.158 38.000 0.007 0.000 1.264 275 I HN 0.266 nan 8.210 nan 0.000 0.438 276 Y N 6.030 126.409 120.300 0.133 0.000 2.409 276 Y HA 0.613 5.164 4.550 0.001 0.000 0.339 276 Y C -0.449 175.700 175.900 0.415 0.000 1.033 276 Y CA -0.874 57.377 58.100 0.253 0.000 1.094 276 Y CB 2.001 40.581 38.460 0.200 0.000 1.210 276 Y HN 0.376 nan 8.280 nan 0.000 0.456 277 L N 4.331 125.875 121.223 0.535 0.000 2.333 277 L HA 0.562 4.903 4.340 0.001 0.000 0.280 277 L C -1.537 175.447 176.870 0.190 0.000 1.004 277 L CA -0.872 54.171 54.840 0.339 0.000 0.820 277 L CB 1.340 43.480 42.059 0.135 0.000 1.247 277 L HN 0.627 nan 8.230 nan 0.000 0.416 278 L N 6.118 127.163 121.223 -0.297 0.000 2.312 278 L HA 0.441 4.782 4.340 0.001 0.000 0.287 278 L C -0.587 176.123 176.870 -0.266 0.000 1.091 278 L CA 0.337 54.708 54.840 -0.781 0.000 0.846 278 L CB -0.397 40.817 42.059 -1.408 0.000 1.219 278 L HN 0.883 nan 8.230 nan 0.000 0.439 279 H N 1.228 120.139 119.070 -0.264 0.000 2.797 279 H HA 0.552 5.109 4.556 0.002 0.000 0.372 279 H C -0.743 174.497 175.328 -0.146 0.000 1.168 279 H CA -1.066 54.887 56.048 -0.159 0.000 1.163 279 H CB 0.877 30.586 29.762 -0.088 0.000 1.778 279 H HN 0.547 nan 8.280 nan 0.000 0.551 280 E N 0.949 121.012 120.200 -0.229 0.000 2.413 280 E HA 0.024 4.374 4.350 0.001 0.000 0.263 280 E C -0.855 175.535 176.600 -0.349 0.000 1.015 280 E CA -0.000 56.249 56.400 -0.252 0.000 0.916 280 E CB 0.397 30.021 29.700 -0.127 0.000 0.947 280 E HN 0.597 nan 8.360 nan 0.000 0.440 281 N N 1.787 120.276 118.700 -0.351 0.000 2.296 281 N HA 0.324 5.064 4.740 0.001 0.000 0.294 281 N C -1.758 173.454 175.510 -0.495 0.000 1.033 281 N CA -0.507 52.309 53.050 -0.390 0.000 0.839 281 N CB 2.129 40.361 38.487 -0.423 0.000 1.395 281 N HN 0.074 nan 8.380 nan 0.000 0.479 282 V N 2.720 122.391 119.914 -0.404 0.000 2.448 282 V HA 0.412 4.532 4.120 0.001 0.000 0.295 282 V C -1.109 174.823 176.094 -0.269 0.000 1.025 282 V CA -0.721 61.368 62.300 -0.351 0.000 0.859 282 V CB 0.659 32.382 31.823 -0.167 0.000 0.988 282 V HN 0.598 nan 8.190 nan 0.000 0.431 283 Y N 2.042 122.291 120.300 -0.083 0.000 2.369 283 Y HA 0.546 5.097 4.550 0.001 0.000 0.337 283 Y C 0.701 176.537 175.900 -0.107 0.000 0.961 283 Y CA -0.780 57.270 58.100 -0.084 0.000 1.186 283 Y CB 1.705 40.113 38.460 -0.087 0.000 1.139 283 Y HN 0.516 nan 8.280 nan 0.000 0.494 284 T N 4.112 118.708 114.554 0.070 0.000 2.794 284 T HA 0.448 4.799 4.350 0.001 0.000 0.280 284 T C -0.576 174.131 174.700 0.012 0.000 0.987 284 T CA -0.884 61.224 62.100 0.013 0.000 0.993 284 T CB 1.163 70.032 68.868 0.002 0.000 0.939 284 T HN 0.777 nan 8.240 nan 0.000 0.449 285 E N 1.366 121.562 120.200 -0.006 0.000 2.407 285 E HA 0.434 4.785 4.350 0.001 0.000 0.279 285 E C -1.477 175.117 176.600 -0.011 0.000 1.012 285 E CA -1.066 55.330 56.400 -0.006 0.000 0.800 285 E CB 1.218 30.914 29.700 -0.007 0.000 1.276 285 E HN 0.171 nan 8.360 nan 0.000 0.452 286 E N 0.917 121.112 120.200 -0.008 0.000 2.313 286 E HA 0.390 4.741 4.350 0.001 0.000 0.276 286 E C -0.848 175.748 176.600 -0.007 0.000 1.031 286 E CA -0.413 55.983 56.400 -0.008 0.000 0.857 286 E CB 1.830 31.527 29.700 -0.005 0.000 1.040 286 E HN 0.363 nan 8.360 nan 0.000 0.408 287 V N 3.871 123.780 119.914 -0.008 0.000 2.925 287 V HA 0.306 4.427 4.120 0.001 0.000 0.311 287 V C 0.151 176.243 176.094 -0.004 0.000 1.104 287 V CA -0.878 61.419 62.300 -0.006 0.000 0.954 287 V CB 2.010 33.828 31.823 -0.008 0.000 1.022 287 V HN 0.549 nan 8.190 nan 0.000 0.427 288 L N 2.864 124.085 121.223 -0.002 0.000 2.455 288 L HA 0.231 4.572 4.340 0.001 0.000 0.272 288 L C 1.884 178.753 176.870 -0.001 0.000 1.174 288 L CA 0.449 55.289 54.840 -0.001 0.000 0.869 288 L CB 0.932 42.991 42.059 -0.000 0.000 1.130 288 L HN 0.956 nan 8.230 nan 0.000 0.474 289 A N 2.850 125.669 122.820 -0.002 0.000 1.929 289 A HA -0.285 4.036 4.320 0.001 0.000 0.221 289 A C 1.750 179.334 177.584 -0.000 0.000 1.211 289 A CA 2.333 54.369 52.037 -0.002 0.000 0.657 289 A CB -0.489 18.510 19.000 -0.002 0.000 0.827 289 A HN 0.906 nan 8.150 nan 0.000 0.462 290 D N -0.248 120.152 120.400 0.001 0.000 2.144 290 D HA -0.113 4.528 4.640 0.001 0.000 0.199 290 D C 1.872 178.174 176.300 0.004 0.000 0.984 290 D CA 1.503 55.505 54.000 0.002 0.000 0.834 290 D CB -0.386 40.416 40.800 0.003 0.000 0.955 290 D HN 0.619 nan 8.370 nan 0.000 0.465 291 I N 1.317 121.889 120.570 0.004 0.000 2.406 291 I HA -0.132 4.039 4.170 0.001 0.000 0.249 291 I C 2.615 178.736 176.117 0.006 0.000 1.122 291 I CA 0.571 61.874 61.300 0.006 0.000 1.431 291 I CB -0.244 37.759 38.000 0.006 0.000 1.087 291 I HN -0.114 nan 8.210 nan 0.000 0.424 292 A N 1.396 124.217 122.820 0.001 0.000 1.883 292 A HA -0.256 4.064 4.320 0.001 0.000 0.217 292 A C 2.330 179.914 177.584 0.001 0.000 1.186 292 A CA 1.856 53.892 52.037 -0.002 0.000 0.624 292 A CB -0.520 18.477 19.000 -0.006 0.000 0.822 292 A HN 0.324 nan 8.150 nan 0.000 0.444 293 K N -0.466 119.936 120.400 0.003 0.000 2.063 293 K HA -0.184 4.137 4.320 0.001 0.000 0.208 293 K C 1.543 178.149 176.600 0.010 0.000 1.048 293 K CA 1.641 57.931 56.287 0.005 0.000 0.928 293 K CB -0.300 32.203 32.500 0.004 0.000 0.713 293 K HN 0.433 nan 8.250 nan 0.000 0.442 294 D N 0.490 120.897 120.400 0.012 0.000 2.178 294 D HA -0.114 4.526 4.640 0.001 0.000 0.202 294 D C 1.772 178.089 176.300 0.028 0.000 0.974 294 D CA 1.113 55.124 54.000 0.018 0.000 0.841 294 D CB -0.061 40.750 40.800 0.018 0.000 0.953 294 D HN 0.212 nan 8.370 nan 0.000 0.478 295 M N 0.157 119.773 119.600 0.026 0.000 2.374 295 M HA -0.087 4.394 4.480 0.001 0.000 0.264 295 M C 1.991 178.317 176.300 0.043 0.000 1.067 295 M CA 0.500 55.822 55.300 0.038 0.000 1.103 295 M CB 0.106 32.715 32.600 0.015 0.000 1.402 295 M HN -0.090 nan 8.290 nan 0.000 0.444 296 V N 0.896 120.827 119.914 0.027 0.000 2.407 296 V HA -0.261 3.860 4.120 0.001 0.000 0.248 296 V C 1.874 177.993 176.094 0.042 0.000 1.055 296 V CA 1.573 63.888 62.300 0.026 0.000 1.049 296 V CB -0.868 30.963 31.823 0.014 0.000 0.662 296 V HN 0.514 nan 8.190 nan 0.000 0.455 297 N N -0.305 118.420 118.700 0.042 0.000 2.459 297 N HA -0.073 4.668 4.740 0.001 0.000 0.181 297 N C 0.834 176.378 175.510 0.057 0.000 1.046 297 N CA 0.428 53.503 53.050 0.041 0.000 0.904 297 N CB -0.366 38.139 38.487 0.030 0.000 0.964 297 N HN 0.448 nan 8.380 nan 0.000 0.444 298 D N 1.970 122.424 120.400 0.091 0.000 2.426 298 D HA -0.021 4.620 4.640 0.001 0.000 0.261 298 D C -1.641 174.722 176.300 0.105 0.000 1.245 298 D CA -1.079 52.994 54.000 0.123 0.000 0.917 298 D CB 1.108 42.054 40.800 0.243 0.000 1.123 298 D HN 0.172 nan 8.370 nan 0.000 0.508 299 P HA 0.086 nan 4.420 nan 0.000 0.255 299 P C 0.455 177.725 177.300 -0.050 0.000 1.248 299 P CA 0.041 63.146 63.100 0.009 0.000 0.807 299 P CB 0.327 32.027 31.700 -0.000 0.000 1.150 300 N N -0.729 117.887 118.700 -0.141 0.000 2.461 300 N HA -0.001 4.739 4.740 0.001 0.000 0.188 300 N C -0.405 174.761 175.510 -0.574 0.000 1.134 300 N CA 0.614 53.456 53.050 -0.347 0.000 0.878 300 N CB -0.002 38.217 38.487 -0.448 0.000 0.972 300 N HN 0.281 nan 8.380 nan 0.000 0.456 301 Y N -0.055 120.256 120.300 0.018 0.000 2.462 301 Y HA 0.253 4.803 4.550 0.000 0.000 0.346 301 Y C 1.030 176.921 175.900 -0.015 0.000 0.976 301 Y CA -1.272 56.831 58.100 0.005 0.000 1.044 301 Y CB 1.376 39.845 38.460 0.015 0.000 1.230 301 Y HN -0.222 nan 8.280 nan 0.000 0.455 302 D N 0.781 121.253 120.400 0.120 0.000 2.117 302 D HA -0.068 4.573 4.640 0.001 0.000 0.197 302 D C 0.094 176.420 176.300 0.044 0.000 0.987 302 D CA 1.547 55.574 54.000 0.045 0.000 0.829 302 D CB 0.222 41.022 40.800 0.000 0.000 0.961 302 D HN 0.458 nan 8.370 nan 0.000 0.460 303 S N -1.071 114.659 115.700 0.051 0.000 2.550 303 S HA 0.567 5.038 4.470 0.001 0.000 0.270 303 S C -0.926 173.673 174.600 -0.000 0.000 1.145 303 S CA -0.972 57.240 58.200 0.020 0.000 0.852 303 S CB 2.759 65.954 63.200 -0.009 0.000 1.119 303 S HN -0.151 nan 8.310 nan 0.000 0.465 304 V N 0.986 120.892 119.914 -0.013 0.000 2.419 304 V HA 0.788 4.908 4.120 0.001 0.000 0.287 304 V C 0.073 176.142 176.094 -0.041 0.000 1.017 304 V CA -0.550 61.719 62.300 -0.050 0.000 0.844 304 V CB 1.062 32.865 31.823 -0.033 0.000 1.011 304 V HN 1.214 nan 8.190 nan 0.000 0.429 305 K N 3.655 124.023 120.400 -0.053 0.000 2.234 305 K HA 0.779 5.099 4.320 0.001 0.000 0.277 305 K C -0.721 175.856 176.600 -0.037 0.000 1.038 305 K CA -0.376 55.888 56.287 -0.039 0.000 0.888 305 K CB 1.558 34.034 32.500 -0.040 0.000 1.091 305 K HN 0.533 nan 8.250 nan 0.000 0.467 306 V N 2.867 122.765 119.914 -0.026 0.000 2.417 306 V HA 0.269 4.390 4.120 0.001 0.000 0.291 306 V C 0.450 176.533 176.094 -0.017 0.000 1.024 306 V CA -1.024 61.263 62.300 -0.022 0.000 0.861 306 V CB 1.414 33.227 31.823 -0.017 0.000 0.985 306 V HN 1.014 nan 8.190 nan 0.000 0.436 307 E N 3.791 123.981 120.200 -0.017 0.000 2.529 307 E HA -0.027 4.324 4.350 0.001 0.000 0.259 307 E C -0.289 176.305 176.600 -0.010 0.000 0.966 307 E CA 0.196 56.588 56.400 -0.013 0.000 0.937 307 E CB 0.565 30.258 29.700 -0.012 0.000 0.923 307 E HN 0.710 nan 8.360 nan 0.000 0.468 308 E N 2.688 122.883 120.200 -0.009 0.000 2.216 308 E HA 0.264 4.615 4.350 0.001 0.000 0.279 308 E C -0.834 175.762 176.600 -0.006 0.000 0.997 308 E CA -0.343 56.053 56.400 -0.007 0.000 0.817 308 E CB 1.987 31.683 29.700 -0.006 0.000 1.096 308 E HN 0.360 nan 8.360 nan 0.000 0.393 309 T N 0.666 115.217 114.554 -0.005 0.000 2.952 309 T HA 0.340 4.691 4.350 0.001 0.000 0.305 309 T C -0.169 174.530 174.700 -0.003 0.000 1.064 309 T CA 0.016 62.114 62.100 -0.004 0.000 1.008 309 T CB 1.322 70.188 68.868 -0.004 0.000 1.078 309 T HN 0.521 nan 8.240 nan 0.000 0.459 310 D N 2.241 122.640 120.400 -0.003 0.000 2.339 310 D HA 0.140 4.781 4.640 0.001 0.000 0.217 310 D C 0.422 176.721 176.300 -0.002 0.000 1.050 310 D CA -0.101 53.897 54.000 -0.002 0.000 0.856 310 D CB 0.114 40.912 40.800 -0.002 0.000 0.922 310 D HN 0.567 nan 8.370 nan 0.000 0.518 311 D N 0.262 120.661 120.400 -0.002 0.000 2.325 311 D HA 0.151 4.791 4.640 0.001 0.000 0.251 311 D C -1.510 174.789 176.300 -0.002 0.000 1.196 311 D CA -2.187 51.812 54.000 -0.002 0.000 0.866 311 D CB 2.030 42.829 40.800 -0.002 0.000 1.101 311 D HN 0.092 nan 8.370 nan 0.000 0.476 312 P HA 0.068 nan 4.420 nan 0.000 0.249 312 P C 0.342 177.641 177.300 -0.001 0.000 1.229 312 P CA 0.139 63.238 63.100 -0.001 0.000 0.788 312 P CB 0.523 32.222 31.700 -0.001 0.000 1.072 313 N N 0.103 118.802 118.700 -0.001 0.000 2.424 313 N HA 0.002 4.742 4.740 0.001 0.000 0.178 313 N C 0.662 176.171 175.510 -0.001 0.000 1.060 313 N CA 0.378 53.427 53.050 -0.001 0.000 0.901 313 N CB 0.069 38.556 38.487 -0.001 0.000 0.979 313 N HN 0.227 nan 8.380 nan 0.000 0.451 314 K N 1.446 121.845 120.400 -0.002 0.000 2.382 314 K HA 0.067 4.388 4.320 0.001 0.000 0.286 314 K C 0.579 177.177 176.600 -0.002 0.000 1.062 314 K CA 0.102 56.388 56.287 -0.002 0.000 1.000 314 K CB 0.852 33.350 32.500 -0.003 0.000 0.954 314 K HN -0.124 nan 8.250 nan 0.000 0.470 315 K N 0.745 121.144 120.400 -0.002 0.000 2.393 315 K HA 0.018 4.338 4.320 0.001 0.000 0.193 315 K C 0.810 177.409 176.600 -0.002 0.000 1.026 315 K CA 0.490 56.776 56.287 -0.002 0.000 1.064 315 K CB 0.550 33.050 32.500 -0.001 0.000 0.833 315 K HN 0.863 nan 8.250 nan 0.000 0.521 316 T N -0.764 113.788 114.554 -0.003 0.000 2.916 316 T HA 0.693 5.044 4.350 0.001 0.000 0.292 316 T C -0.667 174.030 174.700 -0.005 0.000 1.055 316 T CA -1.088 61.010 62.100 -0.004 0.000 1.009 316 T CB 2.127 70.993 68.868 -0.004 0.000 1.118 316 T HN -0.090 nan 8.240 nan 0.000 0.497 317 R N 0.699 121.195 120.500 -0.006 0.000 2.725 317 R HA 0.574 4.914 4.340 0.001 0.000 0.277 317 R C -0.926 175.368 176.300 -0.011 0.000 0.987 317 R CA -0.757 55.337 56.100 -0.009 0.000 0.901 317 R CB 1.888 32.182 30.300 -0.009 0.000 1.207 317 R HN 0.832 nan 8.270 nan 0.000 0.463 318 T N 1.372 115.918 114.554 -0.013 0.000 2.780 318 T HA 0.359 4.710 4.350 0.001 0.000 0.294 318 T C 0.075 174.762 174.700 -0.022 0.000 0.949 318 T CA -0.351 61.739 62.100 -0.016 0.000 1.074 318 T CB 0.968 69.828 68.868 -0.014 0.000 0.910 318 T HN 0.122 nan 8.240 nan 0.000 0.501 319 V N 4.018 123.915 119.914 -0.028 0.000 2.495 319 V HA 0.370 4.491 4.120 0.001 0.000 0.298 319 V C -0.002 176.057 176.094 -0.058 0.000 1.031 319 V CA -0.826 61.448 62.300 -0.043 0.000 0.871 319 V CB 1.841 33.637 31.823 -0.044 0.000 0.988 319 V HN 0.848 nan 8.190 nan 0.000 0.432 320 E N 3.805 123.961 120.200 -0.073 0.000 2.114 320 E HA 0.386 4.737 4.350 0.001 0.000 0.266 320 E C -0.942 175.567 176.600 -0.152 0.000 0.896 320 E CA -0.594 55.750 56.400 -0.094 0.000 0.750 320 E CB 1.652 31.307 29.700 -0.075 0.000 1.121 320 E HN 0.512 nan 8.360 nan 0.000 0.413 321 K N 3.128 123.387 120.400 -0.234 0.000 2.253 321 K HA 0.298 4.618 4.320 0.001 0.000 0.277 321 K C -0.519 175.868 176.600 -0.356 0.000 1.053 321 K CA -0.336 55.688 56.287 -0.437 0.000 0.892 321 K CB 1.158 33.114 32.500 -0.906 0.000 1.102 321 K HN 0.134 nan 8.250 nan 0.000 0.469 322 K N 2.038 122.314 120.400 -0.208 0.000 2.274 322 K HA 0.471 4.792 4.320 0.001 0.000 0.262 322 K C -1.309 175.271 176.600 -0.033 0.000 0.961 322 K CA -0.711 55.480 56.287 -0.161 0.000 0.833 322 K CB 2.117 34.546 32.500 -0.118 0.000 1.102 322 K HN 0.177 nan 8.250 nan 0.000 0.436 323 V N 3.267 123.122 119.914 -0.098 0.000 2.808 323 V HA 0.282 4.403 4.120 0.001 0.000 0.308 323 V C -1.369 174.631 176.094 -0.156 0.000 1.099 323 V CA -0.901 61.379 62.300 -0.033 0.000 0.920 323 V CB 1.938 33.838 31.823 0.128 0.000 1.014 323 V HN 0.651 nan 8.190 nan 0.000 0.425 324 K N 5.501 125.804 120.400 -0.161 0.000 2.276 324 K HA 0.505 4.826 4.320 0.001 0.000 0.283 324 K C -0.669 175.764 176.600 -0.279 0.000 1.044 324 K CA -0.460 55.677 56.287 -0.251 0.000 0.944 324 K CB 1.007 33.357 32.500 -0.250 0.000 1.012 324 K HN 0.497 nan 8.250 nan 0.000 0.472 325 K N 2.115 122.309 120.400 -0.344 0.000 2.443 325 K HA 0.298 4.619 4.320 0.001 0.000 0.251 325 K C -0.999 175.451 176.600 -0.249 0.000 0.972 325 K CA -0.842 55.301 56.287 -0.241 0.000 0.833 325 K CB 1.485 33.936 32.500 -0.082 0.000 1.317 325 K HN 0.423 nan 8.250 nan 0.000 0.441 326 W N 1.106 122.443 121.300 0.061 0.000 2.287 326 W HA 0.228 4.889 4.660 0.001 0.000 0.313 326 W C 0.083 176.745 176.519 0.238 0.000 1.267 326 W CA -0.023 57.409 57.345 0.146 0.000 1.201 326 W CB 1.130 30.625 29.460 0.059 0.000 1.196 326 W HN 0.231 nan 8.180 nan 0.000 0.536 327 T N 4.399 119.279 114.554 0.543 0.000 2.848 327 T HA 0.277 4.627 4.350 0.001 0.000 0.285 327 T C -0.981 173.910 174.700 0.319 0.000 0.995 327 T CA -0.824 61.516 62.100 0.401 0.000 0.970 327 T CB 1.255 70.327 68.868 0.340 0.000 0.976 327 T HN 0.180 nan 8.240 nan 0.000 0.441 328 L N 4.206 125.531 121.223 0.170 0.000 2.477 328 L HA 0.262 4.603 4.340 0.001 0.000 0.272 328 L C 0.970 177.777 176.870 -0.104 0.000 1.157 328 L CA 0.217 54.943 54.840 -0.190 0.000 0.889 328 L CB 0.160 42.081 42.059 -0.229 0.000 1.158 328 L HN 0.647 nan 8.230 nan 0.000 0.473 329 M N 3.130 122.648 119.600 -0.136 0.000 2.509 329 M HA 0.158 4.639 4.480 0.001 0.000 0.250 329 M C -0.021 176.229 176.300 -0.083 0.000 1.132 329 M CA 0.337 55.590 55.300 -0.079 0.000 1.080 329 M CB -1.175 31.396 32.600 -0.048 0.000 1.408 329 M HN 0.804 nan 8.290 nan 0.000 0.484 330 N N 0.000 118.633 118.700 -0.111 0.000 1.763 330 N HA 0.000 4.741 4.740 0.001 0.000 0.220 330 N CA 0.000 53.001 53.050 -0.082 0.000 0.885 330 N CB 0.000 38.449 38.487 -0.064 0.000 1.341 330 N HN 0.000 nan 8.380 nan 0.000 0.667