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 1yg8_1_F DATA FIRST_RESID 15 DATA SEQUENCE RSFDIYSRLL KERVIFLTGQ VEDHMANLIV AQMLFLEAEN PEKDIYLYIN DATA SEQUENCE SPGGVITAGM SIYDTMQFIK PDVSTICMGQ AASMGAFLLT AGAKGKRFCL DATA SEQUENCE PNSRVMIHQP LGGYQGQATD IEIHAREILK VKGRMNELMA LHTGQSLEQI DATA SEQUENCE ERDTERDRFL SAPEAVEYGL VDSILTHRN 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 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R C 0.000 176.356 176.300 0.093 0.000 0.893 15 R CA 0.000 56.144 56.100 0.074 0.000 0.921 15 R CB 0.000 30.338 30.300 0.063 0.000 0.687 16 S N 1.057 116.804 115.700 0.078 0.000 2.768 16 S HA 0.082 4.555 4.470 0.005 0.000 0.246 16 S C 0.988 175.672 174.600 0.139 0.000 1.006 16 S CA -0.220 58.020 58.200 0.068 0.000 1.075 16 S CB -0.493 62.724 63.200 0.028 0.000 0.786 16 S HN 0.412 nan 8.310 nan 0.000 0.468 17 F N 2.271 122.210 119.950 -0.018 0.000 2.113 17 F HA 0.197 4.728 4.527 0.005 0.000 0.297 17 F C 0.698 176.485 175.800 -0.023 0.000 1.103 17 F CA 0.781 58.772 58.000 -0.016 0.000 1.248 17 F CB -0.204 38.792 39.000 -0.005 0.000 0.999 17 F HN 0.319 nan 8.300 nan 0.000 0.475 18 D N 0.055 120.438 120.400 -0.029 0.000 2.471 18 D HA 0.152 4.795 4.640 0.005 0.000 0.245 18 D C 0.945 177.200 176.300 -0.075 0.000 1.116 18 D CA -0.272 53.642 54.000 -0.144 0.000 0.853 18 D CB 0.813 41.515 40.800 -0.162 0.000 1.123 18 D HN 0.121 nan 8.370 nan 0.000 0.540 19 I N 4.263 124.733 120.570 -0.167 0.000 2.208 19 I HA -0.261 3.912 4.170 0.005 0.000 0.245 19 I C 1.138 177.144 176.117 -0.186 0.000 1.097 19 I CA 1.633 62.795 61.300 -0.229 0.000 1.363 19 I CB -0.145 37.603 38.000 -0.419 0.000 1.051 19 I HN 0.476 nan 8.210 nan 0.000 0.413 20 Y N 0.072 120.372 120.300 0.000 0.000 2.242 20 Y HA -0.165 4.388 4.550 0.005 0.000 0.291 20 Y C 2.846 178.802 175.900 0.093 0.000 1.137 20 Y CA 1.463 59.604 58.100 0.069 0.000 1.181 20 Y CB -1.158 37.325 38.460 0.038 0.000 0.989 20 Y HN 0.128 nan 8.280 nan 0.000 0.527 21 S N -0.431 115.369 115.700 0.168 0.000 2.383 21 S HA -0.184 4.290 4.470 0.005 0.000 0.227 21 S C 2.100 176.771 174.600 0.117 0.000 1.026 21 S CA 1.291 59.557 58.200 0.110 0.000 0.981 21 S CB -0.202 63.025 63.200 0.044 0.000 0.818 21 S HN 0.290 nan 8.310 nan 0.000 0.472 22 R N 1.799 122.357 120.500 0.097 0.000 2.081 22 R HA 0.113 4.456 4.340 0.005 0.000 0.235 22 R C 1.759 178.128 176.300 0.116 0.000 1.131 22 R CA 1.385 57.540 56.100 0.092 0.000 0.960 22 R CB -0.805 29.531 30.300 0.060 0.000 0.856 22 R HN 0.379 nan 8.270 nan 0.000 0.436 23 L N 0.464 121.776 121.223 0.149 0.000 2.551 23 L HA -0.006 4.337 4.340 0.005 0.000 0.228 23 L C 1.631 178.616 176.870 0.192 0.000 1.153 23 L CA 0.053 55.004 54.840 0.184 0.000 0.851 23 L CB -0.283 41.952 42.059 0.293 0.000 0.959 23 L HN 0.224 nan 8.230 nan 0.000 0.451 24 L N -0.258 121.083 121.223 0.196 0.000 2.313 24 L HA -0.084 4.259 4.340 0.005 0.000 0.214 24 L C 2.254 179.241 176.870 0.195 0.000 1.119 24 L CA 1.530 56.490 54.840 0.200 0.000 0.809 24 L CB -0.366 41.810 42.059 0.195 0.000 0.933 24 L HN 0.063 nan 8.230 nan 0.000 0.449 25 K N -0.504 119.995 120.400 0.165 0.000 2.228 25 K HA -0.016 4.307 4.320 0.005 0.000 0.202 25 K C 0.862 177.535 176.600 0.121 0.000 1.051 25 K CA 0.694 57.068 56.287 0.144 0.000 0.960 25 K CB 0.127 32.698 32.500 0.119 0.000 0.743 25 K HN 0.272 nan 8.250 nan 0.000 0.458 26 E N 0.928 121.201 120.200 0.122 0.000 2.403 26 E HA 0.030 4.383 4.350 0.005 0.000 0.188 26 E C -0.520 176.179 176.600 0.165 0.000 1.056 26 E CA -0.024 56.445 56.400 0.114 0.000 0.892 26 E CB 0.022 29.774 29.700 0.086 0.000 1.049 26 E HN 0.169 nan 8.360 nan 0.000 0.465 27 R N -0.465 120.134 120.500 0.164 0.000 3.336 27 R HA -0.131 4.212 4.340 0.005 0.000 0.260 27 R C -0.584 175.842 176.300 0.211 0.000 1.032 27 R CA 0.226 56.428 56.100 0.170 0.000 0.693 27 R CB -2.314 28.073 30.300 0.144 0.000 1.134 27 R HN -0.050 nan 8.270 nan 0.000 0.433 28 V N 1.635 121.647 119.914 0.164 0.000 2.581 28 V HA 0.634 4.757 4.120 0.005 0.000 0.303 28 V C 0.462 176.545 176.094 -0.018 0.000 1.041 28 V CA -0.581 61.771 62.300 0.087 0.000 0.907 28 V CB 2.263 34.106 31.823 0.032 0.000 0.994 28 V HN 0.207 nan 8.190 nan 0.000 0.442 29 I N 4.011 124.501 120.570 -0.134 0.000 2.619 29 I HA 0.506 4.679 4.170 0.005 0.000 0.292 29 I C -1.397 174.578 176.117 -0.237 0.000 1.100 29 I CA -0.339 60.904 61.300 -0.094 0.000 1.043 29 I CB 2.325 40.339 38.000 0.022 0.000 1.239 29 I HN 0.426 nan 8.210 nan 0.000 0.420 30 F N 6.206 126.232 119.950 0.127 0.000 2.469 30 F HA 0.492 5.021 4.527 0.004 0.000 0.332 30 F C -0.320 175.500 175.800 0.032 0.000 1.103 30 F CA -0.907 57.155 58.000 0.103 0.000 0.979 30 F CB 1.738 40.756 39.000 0.029 0.000 1.137 30 F HN 0.143 nan 8.300 nan 0.000 0.463 31 L N 3.428 124.798 121.223 0.245 0.000 2.366 31 L HA 0.572 4.915 4.340 0.005 0.000 0.266 31 L C -0.790 176.160 176.870 0.133 0.000 1.010 31 L CA -0.280 54.644 54.840 0.140 0.000 0.879 31 L CB 0.427 42.554 42.059 0.114 0.000 1.228 31 L HN 0.517 nan 8.230 nan 0.000 0.439 32 T N 3.458 118.062 114.554 0.083 0.000 2.797 32 T HA 0.841 5.194 4.350 0.005 0.000 0.279 32 T C 0.278 174.998 174.700 0.033 0.000 0.991 32 T CA 0.158 62.292 62.100 0.056 0.000 0.979 32 T CB 1.364 70.237 68.868 0.008 0.000 0.943 32 T HN 1.215 nan 8.240 nan 0.000 0.444 33 G N 2.851 111.675 108.800 0.040 0.000 2.681 33 G HA2 -0.172 3.791 3.960 0.005 0.000 0.220 33 G HA3 -0.172 3.791 3.960 0.005 0.000 0.220 33 G C -0.711 174.211 174.900 0.036 0.000 1.353 33 G CA -0.953 44.166 45.100 0.032 0.000 0.872 33 G HN 0.812 nan 8.290 nan 0.000 0.557 34 Q N -0.965 118.854 119.800 0.031 0.000 2.361 34 Q HA 0.404 4.747 4.340 0.005 0.000 0.276 34 Q C 0.449 176.469 176.000 0.034 0.000 1.022 34 Q CA -0.207 55.616 55.803 0.033 0.000 0.898 34 Q CB 1.161 29.917 28.738 0.030 0.000 1.246 34 Q HN 0.546 nan 8.270 nan 0.000 0.410 35 V N 3.338 123.272 119.914 0.034 0.000 2.455 35 V HA 0.136 4.260 4.120 0.005 0.000 0.273 35 V C -0.108 176.003 176.094 0.027 0.000 1.045 35 V CA 0.068 62.387 62.300 0.033 0.000 0.976 35 V CB 0.302 32.144 31.823 0.032 0.000 0.993 35 V HN 0.840 nan 8.190 nan 0.000 0.475 36 E N 2.383 122.601 120.200 0.030 0.000 2.413 36 E HA 0.412 4.765 4.350 0.005 0.000 0.277 36 E C 0.031 176.639 176.600 0.014 0.000 0.958 36 E CA -0.799 55.618 56.400 0.029 0.000 0.779 36 E CB 0.824 30.554 29.700 0.049 0.000 1.278 36 E HN 0.210 nan 8.360 nan 0.000 0.456 37 D N 0.427 120.813 120.400 -0.022 0.000 2.191 37 D HA -0.246 4.398 4.640 0.005 0.000 0.190 37 D C 1.234 177.436 176.300 -0.164 0.000 1.007 37 D CA 2.255 56.188 54.000 -0.111 0.000 0.865 37 D CB -0.307 40.379 40.800 -0.189 0.000 0.929 37 D HN 0.628 nan 8.370 nan 0.000 0.447 38 H N -0.288 118.784 119.070 0.003 0.000 2.326 38 H HA -0.072 4.487 4.556 0.005 0.000 0.301 38 H C 2.193 177.520 175.328 -0.001 0.000 1.081 38 H CA 1.820 57.868 56.048 -0.000 0.000 1.334 38 H CB -0.148 29.612 29.762 -0.004 0.000 1.385 38 H HN 0.213 nan 8.280 nan 0.000 0.504 39 M N -0.242 119.423 119.600 0.107 0.000 2.175 39 M HA 0.104 4.587 4.480 0.005 0.000 0.264 39 M C 2.387 178.710 176.300 0.038 0.000 1.063 39 M CA 1.851 57.186 55.300 0.058 0.000 1.119 39 M CB -0.471 32.154 32.600 0.042 0.000 1.377 39 M HN 0.120 nan 8.290 nan 0.000 0.415 40 A N 0.792 123.628 122.820 0.028 0.000 1.908 40 A HA -0.197 4.126 4.320 0.005 0.000 0.218 40 A C 2.200 179.792 177.584 0.014 0.000 1.181 40 A CA 2.275 54.325 52.037 0.021 0.000 0.627 40 A CB -1.316 17.689 19.000 0.008 0.000 0.818 40 A HN 0.669 nan 8.150 nan 0.000 0.445 41 N N -0.418 118.279 118.700 -0.006 0.000 2.084 41 N HA -0.136 4.607 4.740 0.005 0.000 0.190 41 N C 1.499 177.019 175.510 0.018 0.000 1.030 41 N CA 1.523 54.569 53.050 -0.008 0.000 0.849 41 N CB -0.382 38.081 38.487 -0.040 0.000 1.012 41 N HN 0.301 nan 8.380 nan 0.000 0.423 42 L N 0.201 121.440 121.223 0.027 0.000 2.191 42 L HA 0.059 4.402 4.340 0.005 0.000 0.212 42 L C 1.860 178.749 176.870 0.032 0.000 1.103 42 L CA 1.200 56.056 54.840 0.026 0.000 0.769 42 L CB -0.291 41.781 42.059 0.022 0.000 0.908 42 L HN 0.293 nan 8.230 nan 0.000 0.438 43 I N -2.422 118.170 120.570 0.036 0.000 2.333 43 I HA -0.209 3.964 4.170 0.005 0.000 0.246 43 I C 2.223 178.371 176.117 0.052 0.000 1.106 43 I CA 0.619 61.948 61.300 0.047 0.000 1.411 43 I CB -0.117 37.913 38.000 0.050 0.000 1.082 43 I HN -0.034 nan 8.210 nan 0.000 0.420 44 V N 1.019 120.960 119.914 0.044 0.000 2.287 44 V HA -0.333 3.790 4.120 0.005 0.000 0.248 44 V C 2.681 178.812 176.094 0.061 0.000 1.053 44 V CA 2.131 64.459 62.300 0.047 0.000 1.027 44 V CB -1.002 30.839 31.823 0.029 0.000 0.646 44 V HN 0.503 nan 8.190 nan 0.000 0.447 45 A N -0.927 121.927 122.820 0.056 0.000 1.902 45 A HA -0.295 4.028 4.320 0.005 0.000 0.217 45 A C 2.149 179.805 177.584 0.121 0.000 1.181 45 A CA 1.965 54.047 52.037 0.075 0.000 0.623 45 A CB -0.504 18.523 19.000 0.046 0.000 0.818 45 A HN 0.637 nan 8.150 nan 0.000 0.443 46 Q N -1.236 118.626 119.800 0.103 0.000 2.170 46 Q HA -0.104 4.239 4.340 0.005 0.000 0.203 46 Q C 2.140 178.254 176.000 0.190 0.000 0.976 46 Q CA 1.540 57.438 55.803 0.158 0.000 0.858 46 Q CB -0.241 28.565 28.738 0.114 0.000 0.907 46 Q HN 0.718 nan 8.270 nan 0.000 0.433 47 M N -0.029 119.644 119.600 0.121 0.000 2.132 47 M HA -0.165 4.318 4.480 0.005 0.000 0.263 47 M C 1.935 178.292 176.300 0.095 0.000 1.065 47 M CA 1.359 56.713 55.300 0.089 0.000 1.122 47 M CB 0.014 32.651 32.600 0.062 0.000 1.365 47 M HN 0.235 nan 8.290 nan 0.000 0.411 48 L N -1.272 120.021 121.223 0.117 0.000 2.056 48 L HA -0.209 4.134 4.340 0.005 0.000 0.207 48 L C 2.407 179.349 176.870 0.121 0.000 1.078 48 L CA 1.108 56.016 54.840 0.112 0.000 0.749 48 L CB -0.688 41.441 42.059 0.115 0.000 0.901 48 L HN 0.239 nan 8.230 nan 0.000 0.433 49 F N 0.876 120.845 119.950 0.032 0.000 2.091 49 F HA -0.280 4.249 4.527 0.004 0.000 0.299 49 F C 2.200 178.016 175.800 0.026 0.000 1.103 49 F CA 1.671 59.689 58.000 0.030 0.000 1.228 49 F CB -0.295 38.725 39.000 0.034 0.000 0.984 49 F HN -0.117 nan 8.300 nan 0.000 0.477 50 L N 0.227 121.419 121.223 -0.051 0.000 2.017 50 L HA -0.235 4.108 4.340 0.005 0.000 0.208 50 L C 2.617 179.387 176.870 -0.166 0.000 1.073 50 L CA 2.049 56.797 54.840 -0.153 0.000 0.745 50 L CB -1.082 40.980 42.059 0.005 0.000 0.894 50 L HN 0.308 nan 8.230 nan 0.000 0.432 51 E N 0.886 121.032 120.200 -0.090 0.000 2.085 51 E HA -0.278 4.075 4.350 0.005 0.000 0.194 51 E C 2.105 178.641 176.600 -0.107 0.000 0.994 51 E CA 1.436 57.788 56.400 -0.081 0.000 0.801 51 E CB -0.040 29.636 29.700 -0.040 0.000 0.743 51 E HN 0.453 nan 8.360 nan 0.000 0.453 52 A N 0.800 123.542 122.820 -0.130 0.000 2.070 52 A HA -0.155 4.168 4.320 0.005 0.000 0.220 52 A C 1.909 179.377 177.584 -0.193 0.000 1.159 52 A CA 1.309 53.265 52.037 -0.135 0.000 0.656 52 A CB -0.288 18.648 19.000 -0.106 0.000 0.800 52 A HN 0.350 nan 8.150 nan 0.000 0.453 53 E N -1.294 118.731 120.200 -0.292 0.000 2.400 53 E HA -0.003 4.351 4.350 0.005 0.000 0.195 53 E C -0.472 176.038 176.600 -0.151 0.000 1.012 53 E CA 0.060 56.298 56.400 -0.270 0.000 0.875 53 E CB 0.258 29.715 29.700 -0.406 0.000 0.859 53 E HN 0.501 nan 8.360 nan 0.000 0.498 54 N N -0.651 117.971 118.700 -0.129 0.000 4.647 54 N HA -0.009 4.734 4.740 0.005 0.000 0.168 54 N C -2.742 172.719 175.510 -0.081 0.000 1.199 54 N CA -0.478 52.522 53.050 -0.084 0.000 0.960 54 N CB 1.064 39.512 38.487 -0.066 0.000 1.638 54 N HN -0.194 nan 8.380 nan 0.000 0.911 55 P HA 0.130 nan 4.420 nan 0.000 0.249 55 P C 0.264 177.522 177.300 -0.071 0.000 1.241 55 P CA 0.635 63.690 63.100 -0.075 0.000 0.781 55 P CB 0.780 32.435 31.700 -0.074 0.000 1.088 56 E N 0.125 120.289 120.200 -0.060 0.000 2.256 56 E HA 0.109 4.462 4.350 0.005 0.000 0.198 56 E C 0.547 177.116 176.600 -0.051 0.000 0.908 56 E CA 0.554 56.923 56.400 -0.053 0.000 0.915 56 E CB -0.111 29.566 29.700 -0.039 0.000 0.890 56 E HN 0.218 nan 8.360 nan 0.000 0.484 57 K N 1.684 122.057 120.400 -0.045 0.000 2.355 57 K HA 0.066 4.389 4.320 0.005 0.000 0.270 57 K C -0.345 176.206 176.600 -0.082 0.000 1.003 57 K CA -0.218 56.047 56.287 -0.037 0.000 0.957 57 K CB 0.336 32.829 32.500 -0.011 0.000 0.939 57 K HN 0.016 nan 8.250 nan 0.000 0.482 58 D N 1.240 121.573 120.400 -0.112 0.000 2.361 58 D HA 0.205 4.848 4.640 0.005 0.000 0.239 58 D C 0.048 176.095 176.300 -0.423 0.000 1.200 58 D CA 0.141 53.980 54.000 -0.269 0.000 0.915 58 D CB 0.605 41.209 40.800 -0.326 0.000 1.170 58 D HN 0.257 nan 8.370 nan 0.000 0.444 59 I N 0.879 121.126 120.570 -0.537 0.000 2.569 59 I HA 0.239 4.412 4.170 0.005 0.000 0.296 59 I C -0.979 174.729 176.117 -0.681 0.000 1.028 59 I CA -0.876 60.153 61.300 -0.453 0.000 1.082 59 I CB 1.432 39.314 38.000 -0.197 0.000 1.264 59 I HN 0.186 nan 8.210 nan 0.000 0.429 60 Y N 5.952 126.232 120.300 -0.033 0.000 2.345 60 Y HA 0.460 5.013 4.550 0.005 0.000 0.331 60 Y C -0.437 175.402 175.900 -0.102 0.000 0.959 60 Y CA -0.772 57.280 58.100 -0.079 0.000 1.204 60 Y CB 1.486 39.898 38.460 -0.079 0.000 1.135 60 Y HN 0.309 nan 8.280 nan 0.000 0.477 61 L N 5.066 126.277 121.223 -0.020 0.000 2.283 61 L HA 0.472 4.815 4.340 0.005 0.000 0.281 61 L C -1.390 175.461 176.870 -0.032 0.000 1.033 61 L CA -0.729 54.101 54.840 -0.016 0.000 0.848 61 L CB -0.230 41.827 42.059 -0.004 0.000 1.226 61 L HN 0.463 nan 8.230 nan 0.000 0.429 62 Y N 5.234 125.490 120.300 -0.073 0.000 2.377 62 Y HA 0.418 4.971 4.550 0.005 0.000 0.330 62 Y C 0.236 176.199 175.900 0.106 0.000 1.108 62 Y CA 0.426 58.544 58.100 0.032 0.000 1.308 62 Y CB 0.826 39.323 38.460 0.062 0.000 1.216 62 Y HN 0.437 nan 8.280 nan 0.000 0.518 63 I N 3.944 124.650 120.570 0.227 0.000 2.447 63 I HA 0.236 4.409 4.170 0.005 0.000 0.287 63 I C -0.692 175.531 176.117 0.177 0.000 1.023 63 I CA -0.697 60.710 61.300 0.178 0.000 1.083 63 I CB 1.557 39.620 38.000 0.105 0.000 1.245 63 I HN 0.545 nan 8.210 nan 0.000 0.434 64 N N 4.602 123.401 118.700 0.165 0.000 2.707 64 N HA 0.282 5.026 4.740 0.005 0.000 0.249 64 N C -1.498 174.070 175.510 0.096 0.000 1.299 64 N CA -0.180 52.948 53.050 0.130 0.000 0.769 64 N CB 1.225 39.797 38.487 0.141 0.000 1.236 64 N HN 0.604 nan 8.380 nan 0.000 0.524 65 S N 1.931 117.678 115.700 0.078 0.000 2.588 65 S HA 0.693 5.166 4.470 0.005 0.000 0.275 65 S C -2.472 172.155 174.600 0.045 0.000 1.130 65 S CA -1.204 57.032 58.200 0.060 0.000 0.855 65 S CB 2.077 65.313 63.200 0.060 0.000 1.116 65 S HN 0.259 nan 8.310 nan 0.000 0.472 66 P HA 0.358 nan 4.420 nan 0.000 0.264 66 P C 0.771 178.077 177.300 0.010 0.000 1.259 66 P CA 0.693 63.808 63.100 0.024 0.000 0.841 66 P CB 0.365 32.087 31.700 0.037 0.000 1.232 67 G N -1.331 107.483 108.800 0.022 0.000 2.298 67 G HA2 0.372 4.335 3.960 0.005 0.000 0.309 67 G HA3 0.372 4.335 3.960 0.005 0.000 0.309 67 G C -0.589 174.330 174.900 0.032 0.000 1.279 67 G CA -0.257 44.857 45.100 0.024 0.000 1.042 67 G HN 0.503 nan 8.290 nan 0.000 0.480 68 G N -2.657 106.162 108.800 0.031 0.000 2.345 68 G HA2 0.532 4.495 3.960 0.005 0.000 0.285 68 G HA3 0.532 4.495 3.960 0.005 0.000 0.285 68 G C -0.700 174.208 174.900 0.013 0.000 1.297 68 G CA 0.438 45.553 45.100 0.025 0.000 0.875 68 G HN 1.778 nan 8.290 nan 0.000 0.506 69 V N 2.789 122.708 119.914 0.009 0.000 2.458 69 V HA 0.047 4.170 4.120 0.005 0.000 0.287 69 V C 2.070 178.151 176.094 -0.021 0.000 1.009 69 V CA -0.155 62.143 62.300 -0.003 0.000 1.091 69 V CB 0.325 32.149 31.823 0.001 0.000 0.960 69 V HN 0.562 nan 8.190 nan 0.000 0.476 70 I N 5.250 125.796 120.570 -0.041 0.000 2.087 70 I HA -0.277 3.896 4.170 0.005 0.000 0.240 70 I C 2.704 178.778 176.117 -0.073 0.000 1.054 70 I CA 2.539 63.790 61.300 -0.081 0.000 1.311 70 I CB -1.711 36.225 38.000 -0.107 0.000 1.024 70 I HN 0.867 nan 8.210 nan 0.000 0.402 71 T N 0.312 114.833 114.554 -0.053 0.000 2.665 71 T HA -0.197 4.156 4.350 0.005 0.000 0.268 71 T C 2.060 176.745 174.700 -0.026 0.000 1.035 71 T CA 1.716 63.791 62.100 -0.042 0.000 1.151 71 T CB -0.918 67.931 68.868 -0.032 0.000 0.862 71 T HN 0.363 nan 8.240 nan 0.000 0.438 72 A N 2.085 124.893 122.820 -0.021 0.000 1.917 72 A HA 0.115 4.438 4.320 0.005 0.000 0.219 72 A C 2.782 180.370 177.584 0.006 0.000 1.182 72 A CA 2.104 54.133 52.037 -0.012 0.000 0.633 72 A CB -1.738 17.258 19.000 -0.007 0.000 0.819 72 A HN 0.672 nan 8.150 nan 0.000 0.448 73 G N -1.066 107.736 108.800 0.003 0.000 2.421 73 G HA2 -0.201 3.762 3.960 0.005 0.000 0.216 73 G HA3 -0.201 3.762 3.960 0.005 0.000 0.216 73 G C 1.467 176.403 174.900 0.060 0.000 1.171 73 G CA 1.283 46.399 45.100 0.028 0.000 0.775 73 G HN 0.348 nan 8.290 nan 0.000 0.543 74 M N 2.048 121.659 119.600 0.017 0.000 2.213 74 M HA -0.072 4.411 4.480 0.005 0.000 0.263 74 M C 2.879 179.250 176.300 0.119 0.000 1.062 74 M CA 1.523 56.864 55.300 0.067 0.000 1.105 74 M CB -1.226 31.366 32.600 -0.014 0.000 1.385 74 M HN 0.457 nan 8.290 nan 0.000 0.417 75 S N 0.467 116.202 115.700 0.059 0.000 2.382 75 S HA -0.103 4.370 4.470 0.005 0.000 0.228 75 S C 1.953 176.594 174.600 0.069 0.000 1.027 75 S CA 0.968 59.193 58.200 0.043 0.000 0.991 75 S CB -0.634 62.570 63.200 0.006 0.000 0.823 75 S HN 0.509 nan 8.310 nan 0.000 0.469 76 I N -0.151 120.474 120.570 0.092 0.000 2.233 76 I HA -0.079 4.094 4.170 0.005 0.000 0.243 76 I C 2.504 178.707 176.117 0.143 0.000 1.093 76 I CA 1.603 62.964 61.300 0.100 0.000 1.380 76 I CB -0.600 37.461 38.000 0.101 0.000 1.067 76 I HN 0.309 nan 8.210 nan 0.000 0.413 77 Y N 2.473 122.814 120.300 0.068 0.000 2.030 77 Y HA -0.367 4.186 4.550 0.005 0.000 0.274 77 Y C 2.199 178.155 175.900 0.094 0.000 1.153 77 Y CA 2.129 60.288 58.100 0.098 0.000 1.115 77 Y CB -0.500 38.053 38.460 0.154 0.000 0.969 77 Y HN 0.180 nan 8.280 nan 0.000 0.488 78 D N -0.937 119.584 120.400 0.200 0.000 2.221 78 D HA -0.158 4.485 4.640 0.005 0.000 0.204 78 D C 2.097 178.411 176.300 0.023 0.000 0.982 78 D CA 1.839 55.882 54.000 0.072 0.000 0.857 78 D CB -0.421 40.452 40.800 0.122 0.000 0.934 78 D HN 0.418 nan 8.370 nan 0.000 0.475 79 T N 0.025 114.599 114.554 0.032 0.000 2.942 79 T HA -0.014 4.339 4.350 0.005 0.000 0.265 79 T C 2.029 176.760 174.700 0.051 0.000 1.062 79 T CA 0.596 62.732 62.100 0.059 0.000 1.139 79 T CB -0.022 68.874 68.868 0.046 0.000 0.883 79 T HN 0.126 nan 8.240 nan 0.000 0.468 80 M N 0.856 120.439 119.600 -0.027 0.000 2.086 80 M HA -0.096 4.387 4.480 0.005 0.000 0.261 80 M C 2.488 178.730 176.300 -0.095 0.000 1.067 80 M CA 1.318 56.576 55.300 -0.070 0.000 1.116 80 M CB -0.259 32.273 32.600 -0.113 0.000 1.348 80 M HN 0.035 nan 8.290 nan 0.000 0.407 81 Q N -0.805 118.892 119.800 -0.171 0.000 2.230 81 Q HA -0.076 4.267 4.340 0.005 0.000 0.202 81 Q C 1.868 177.865 176.000 -0.005 0.000 0.963 81 Q CA 1.357 57.081 55.803 -0.130 0.000 0.866 81 Q CB -0.518 28.092 28.738 -0.214 0.000 0.931 81 Q HN 0.506 nan 8.270 nan 0.000 0.452 82 F N 1.774 121.666 119.950 -0.098 0.000 2.179 82 F HA 0.059 4.589 4.527 0.005 0.000 0.292 82 F C 1.228 176.998 175.800 -0.050 0.000 1.089 82 F CA -0.092 57.872 58.000 -0.059 0.000 1.295 82 F CB 0.123 39.100 39.000 -0.038 0.000 1.041 82 F HN -0.045 nan 8.300 nan 0.000 0.487 83 I N -0.456 120.143 120.570 0.048 0.000 2.892 83 I HA 0.011 4.184 4.170 0.005 0.000 0.287 83 I C 1.242 177.268 176.117 -0.153 0.000 1.205 83 I CA -0.392 60.867 61.300 -0.068 0.000 1.409 83 I CB 0.610 38.618 38.000 0.014 0.000 1.367 83 I HN 0.096 nan 8.210 nan 0.000 0.597 84 K N 2.764 123.063 120.400 -0.168 0.000 2.025 84 K HA 0.055 4.378 4.320 0.005 0.000 0.207 84 K C -1.480 175.052 176.600 -0.112 0.000 1.049 84 K CA 0.660 56.858 56.287 -0.149 0.000 0.933 84 K CB -1.474 30.945 32.500 -0.134 0.000 0.714 84 K HN 0.554 nan 8.250 nan 0.000 0.438 85 P HA -0.096 nan 4.420 nan 0.000 0.263 85 P C -0.713 176.522 177.300 -0.108 0.000 1.175 85 P CA 0.501 63.541 63.100 -0.100 0.000 0.761 85 P CB 0.310 31.953 31.700 -0.095 0.000 0.794 86 D N 1.460 121.790 120.400 -0.117 0.000 2.345 86 D HA 0.157 4.800 4.640 0.005 0.000 0.247 86 D C -0.433 175.775 176.300 -0.155 0.000 1.108 86 D CA 0.201 54.130 54.000 -0.118 0.000 0.894 86 D CB 0.540 41.277 40.800 -0.104 0.000 1.203 86 D HN -0.074 nan 8.370 nan 0.000 0.430 87 V N 2.392 122.227 119.914 -0.132 0.000 2.313 87 V HA 0.178 4.301 4.120 0.005 0.000 0.278 87 V C 0.305 176.322 176.094 -0.128 0.000 1.017 87 V CA -0.687 61.526 62.300 -0.146 0.000 0.823 87 V CB 1.331 33.092 31.823 -0.102 0.000 1.010 87 V HN 0.474 nan 8.190 nan 0.000 0.443 88 S N 4.465 120.062 115.700 -0.173 0.000 2.448 88 S HA 0.384 4.857 4.470 0.005 0.000 0.279 88 S C 0.435 175.038 174.600 0.005 0.000 1.195 88 S CA -0.461 57.713 58.200 -0.043 0.000 1.051 88 S CB 0.289 63.506 63.200 0.028 0.000 0.948 88 S HN 0.930 nan 8.310 nan 0.000 0.493 89 T N 3.523 118.086 114.554 0.014 0.000 2.837 89 T HA 0.649 5.002 4.350 0.005 0.000 0.285 89 T C -0.182 174.542 174.700 0.040 0.000 0.984 89 T CA -0.732 61.366 62.100 -0.003 0.000 1.049 89 T CB 0.482 69.335 68.868 -0.026 0.000 0.947 89 T HN 0.526 nan 8.240 nan 0.000 0.472 90 I N 2.790 123.316 120.570 -0.074 0.000 2.493 90 I HA 0.262 4.435 4.170 0.005 0.000 0.279 90 I C 0.276 176.376 176.117 -0.029 0.000 1.045 90 I CA -0.910 60.326 61.300 -0.106 0.000 1.106 90 I CB 1.260 38.947 38.000 -0.522 0.000 1.216 90 I HN 0.819 nan 8.210 nan 0.000 0.459 91 C N 8.951 128.289 119.300 0.063 0.000 2.632 91 C HA 0.622 5.085 4.460 0.005 0.000 0.415 91 C C 0.390 175.462 174.990 0.137 0.000 1.332 91 C CA -0.340 58.739 59.018 0.101 0.000 1.874 91 C CB -0.673 27.115 27.740 0.079 0.000 2.596 91 C HN 0.816 nan 8.230 nan 0.000 0.590 92 M N 6.313 126.017 119.600 0.175 0.000 2.393 92 M HA 0.647 5.131 4.480 0.005 0.000 0.299 92 M C 0.562 176.939 176.300 0.128 0.000 1.103 92 M CA 0.255 55.657 55.300 0.171 0.000 0.910 92 M CB 1.661 34.409 32.600 0.247 0.000 1.659 92 M HN 1.085 nan 8.290 nan 0.000 0.445 93 G N 2.366 111.224 108.800 0.097 0.000 5.306 93 G HA2 -0.299 3.664 3.960 0.005 0.000 0.318 93 G HA3 -0.299 3.664 3.960 0.005 0.000 0.318 93 G C -0.215 174.733 174.900 0.080 0.000 1.413 93 G CA 0.935 46.083 45.100 0.079 0.000 0.981 93 G HN 1.341 nan 8.290 nan 0.000 0.788 94 Q N -1.029 118.822 119.800 0.085 0.000 2.647 94 Q HA 0.675 5.018 4.340 0.005 0.000 0.283 94 Q C -1.272 174.769 176.000 0.069 0.000 0.943 94 Q CA -0.227 55.625 55.803 0.081 0.000 0.813 94 Q CB 1.475 30.265 28.738 0.087 0.000 1.477 94 Q HN 2.156 nan 8.270 nan 0.000 0.393 95 A N 0.848 123.696 122.820 0.048 0.000 2.611 95 A HA 0.821 5.144 4.320 0.005 0.000 0.282 95 A C -1.208 176.365 177.584 -0.017 0.000 1.114 95 A CA 0.157 52.211 52.037 0.029 0.000 0.800 95 A CB 0.995 20.017 19.000 0.037 0.000 1.325 95 A HN 1.022 nan 8.150 nan 0.000 0.411 96 A N 1.360 124.154 122.820 -0.045 0.000 2.346 96 A HA 0.930 5.253 4.320 0.005 0.000 0.313 96 A C 0.999 178.497 177.584 -0.142 0.000 1.140 96 A CA 0.309 52.260 52.037 -0.143 0.000 0.826 96 A CB 0.342 19.232 19.000 -0.183 0.000 1.332 96 A HN 2.026 nan 8.150 nan 0.000 0.457 97 S N -0.928 114.597 115.700 -0.290 0.000 4.041 97 S HA -0.354 4.119 4.470 0.005 0.000 0.549 97 S C 1.447 176.037 174.600 -0.016 0.000 1.977 97 S CA 2.223 60.298 58.200 -0.209 0.000 4.160 97 S CB -1.165 61.964 63.200 -0.119 0.000 0.741 97 S HN 1.541 nan 8.310 nan 0.000 0.622 98 M N 2.712 122.322 119.600 0.016 0.000 2.629 98 M HA 0.071 4.554 4.480 0.005 0.000 0.257 98 M C 1.622 177.977 176.300 0.091 0.000 1.071 98 M CA 1.904 57.237 55.300 0.054 0.000 1.077 98 M CB -0.915 31.692 32.600 0.013 0.000 1.423 98 M HN 0.552 nan 8.290 nan 0.000 0.508 99 G N -1.258 107.573 108.800 0.052 0.000 2.453 99 G HA2 0.090 4.053 3.960 0.005 0.000 0.215 99 G HA3 0.090 4.053 3.960 0.005 0.000 0.215 99 G C 1.488 176.419 174.900 0.052 0.000 1.147 99 G CA 0.506 45.639 45.100 0.055 0.000 0.802 99 G HN 0.586 nan 8.290 nan 0.000 0.535 100 A N 0.527 123.366 122.820 0.033 0.000 1.873 100 A HA 0.118 4.441 4.320 0.005 0.000 0.215 100 A C 2.121 179.728 177.584 0.039 0.000 1.186 100 A CA 1.250 53.296 52.037 0.014 0.000 0.616 100 A CB -0.568 18.416 19.000 -0.027 0.000 0.823 100 A HN 0.304 nan 8.150 nan 0.000 0.442 101 F N 0.398 120.319 119.950 -0.048 0.000 2.134 101 F HA -0.104 4.426 4.527 0.005 0.000 0.299 101 F C 1.891 177.664 175.800 -0.044 0.000 1.097 101 F CA 1.686 59.654 58.000 -0.053 0.000 1.264 101 F CB -0.089 38.871 39.000 -0.066 0.000 1.001 101 F HN 0.120 nan 8.300 nan 0.000 0.479 102 L N -0.957 120.364 121.223 0.163 0.000 2.313 102 L HA -0.121 4.222 4.340 0.005 0.000 0.214 102 L C 2.143 179.010 176.870 -0.005 0.000 1.119 102 L CA 0.097 55.007 54.840 0.117 0.000 0.809 102 L CB -0.600 41.544 42.059 0.142 0.000 0.933 102 L HN 0.211 nan 8.230 nan 0.000 0.449 103 L N -0.304 120.908 121.223 -0.019 0.000 1.988 103 L HA -0.152 4.191 4.340 0.005 0.000 0.207 103 L C 2.398 179.206 176.870 -0.103 0.000 1.071 103 L CA 2.173 56.992 54.840 -0.037 0.000 0.744 103 L CB -0.907 41.146 42.059 -0.010 0.000 0.893 103 L HN 0.111 nan 8.230 nan 0.000 0.433 104 T N -1.031 113.430 114.554 -0.156 0.000 3.163 104 T HA 0.073 4.426 4.350 0.005 0.000 0.260 104 T C 1.325 175.791 174.700 -0.390 0.000 1.156 104 T CA 0.770 62.745 62.100 -0.208 0.000 1.072 104 T CB -0.339 68.415 68.868 -0.191 0.000 0.937 104 T HN 0.488 nan 8.240 nan 0.000 0.528 105 A N -0.225 122.341 122.820 -0.423 0.000 2.303 105 A HA 0.612 4.935 4.320 0.005 0.000 0.217 105 A C 1.386 178.817 177.584 -0.255 0.000 1.205 105 A CA 0.184 51.858 52.037 -0.605 0.000 0.875 105 A CB -0.259 18.575 19.000 -0.277 0.000 0.910 105 A HN 0.555 nan 8.150 nan 0.000 0.501 106 G N -0.622 108.087 108.800 -0.151 0.000 2.653 106 G HA2 0.454 4.417 3.960 0.005 0.000 0.265 106 G HA3 0.454 4.417 3.960 0.005 0.000 0.265 106 G C 0.505 175.366 174.900 -0.065 0.000 1.237 106 G CA 0.021 45.065 45.100 -0.093 0.000 0.946 106 G HN 0.866 nan 8.290 nan 0.000 0.522 107 A N -0.021 122.759 122.820 -0.066 0.000 2.567 107 A HA 0.358 4.682 4.320 0.005 0.000 0.240 107 A C 0.863 178.410 177.584 -0.062 0.000 1.053 107 A CA 0.214 52.217 52.037 -0.056 0.000 0.755 107 A CB -0.013 18.948 19.000 -0.065 0.000 0.978 107 A HN 0.737 nan 8.150 nan 0.000 0.507 108 K N 2.193 122.568 120.400 -0.041 0.000 2.527 108 K HA 0.324 4.647 4.320 0.005 0.000 0.278 108 K C 1.384 177.934 176.600 -0.083 0.000 0.981 108 K CA 1.600 57.854 56.287 -0.055 0.000 1.009 108 K CB -0.101 32.373 32.500 -0.042 0.000 0.895 108 K HN 1.837 nan 8.250 nan 0.000 0.493 109 G N 3.765 112.493 108.800 -0.121 0.000 2.320 109 G HA2 -0.305 3.658 3.960 0.005 0.000 0.242 109 G HA3 -0.305 3.658 3.960 0.005 0.000 0.242 109 G C 0.398 175.174 174.900 -0.208 0.000 1.033 109 G CA 0.581 45.602 45.100 -0.132 0.000 0.620 109 G HN 0.598 nan 8.290 nan 0.000 0.517 110 K N 0.550 120.831 120.400 -0.198 0.000 2.514 110 K HA 0.252 4.575 4.320 0.005 0.000 0.207 110 K C 0.564 176.991 176.600 -0.289 0.000 1.035 110 K CA -0.301 55.889 56.287 -0.162 0.000 1.113 110 K CB 0.824 33.338 32.500 0.024 0.000 0.846 110 K HN 0.324 nan 8.250 nan 0.000 0.491 111 R N 0.281 120.449 120.500 -0.553 0.000 2.393 111 R HA 0.445 4.788 4.340 0.005 0.000 0.310 111 R C -0.487 175.394 176.300 -0.699 0.000 0.968 111 R CA -0.338 55.527 56.100 -0.392 0.000 0.867 111 R CB 0.785 30.946 30.300 -0.231 0.000 1.124 111 R HN -0.089 nan 8.270 nan 0.000 0.450 112 F N -0.130 119.800 119.950 -0.034 0.000 3.124 112 F HA 0.617 5.147 4.527 0.005 0.000 0.280 112 F C -0.182 175.611 175.800 -0.013 0.000 1.519 112 F CA -0.755 57.232 58.000 -0.022 0.000 0.994 112 F CB 0.895 39.877 39.000 -0.031 0.000 1.823 112 F HN 0.330 nan 8.300 nan 0.000 0.390 113 C N 1.629 121.091 119.300 0.270 0.000 3.232 113 C HA 0.320 4.783 4.460 0.005 0.000 0.432 113 C C -0.700 174.362 174.990 0.121 0.000 0.950 113 C CA -1.271 57.833 59.018 0.144 0.000 1.258 113 C CB -0.730 27.073 27.740 0.105 0.000 1.658 113 C HN 0.517 nan 8.230 nan 0.000 0.596 114 L N 5.445 126.724 121.223 0.094 0.000 2.483 114 L HA 0.158 4.501 4.340 0.005 0.000 0.275 114 L C -1.073 175.828 176.870 0.052 0.000 1.220 114 L CA -0.728 54.149 54.840 0.063 0.000 0.833 114 L CB 0.578 42.680 42.059 0.072 0.000 1.102 114 L HN 0.437 nan 8.230 nan 0.000 0.490 115 P HA -0.195 nan 4.420 nan 0.000 0.217 115 P C 0.227 177.547 177.300 0.033 0.000 1.162 115 P CA 1.658 64.774 63.100 0.027 0.000 0.901 115 P CB 0.113 31.813 31.700 0.000 0.000 0.793 116 N N -1.622 117.096 118.700 0.030 0.000 2.376 116 N HA 0.142 4.885 4.740 0.005 0.000 0.249 116 N C -0.326 175.210 175.510 0.044 0.000 1.140 116 N CA -0.027 53.043 53.050 0.033 0.000 0.870 116 N CB -0.086 38.415 38.487 0.023 0.000 1.124 116 N HN -0.011 nan 8.380 nan 0.000 0.505 117 S N 0.645 116.378 115.700 0.055 0.000 2.589 117 S HA 0.278 4.751 4.470 0.005 0.000 0.265 117 S C 0.324 174.965 174.600 0.067 0.000 1.342 117 S CA -0.132 58.108 58.200 0.067 0.000 1.005 117 S CB 0.929 64.174 63.200 0.075 0.000 0.909 117 S HN 0.314 nan 8.310 nan 0.000 0.555 118 R N 0.838 121.386 120.500 0.079 0.000 2.564 118 R HA 0.591 4.934 4.340 0.005 0.000 0.284 118 R C -1.982 174.376 176.300 0.097 0.000 1.031 118 R CA -0.386 55.775 56.100 0.103 0.000 0.904 118 R CB 1.256 31.631 30.300 0.126 0.000 1.199 118 R HN 0.447 nan 8.270 nan 0.000 0.443 119 V N 4.815 124.775 119.914 0.078 0.000 2.715 119 V HA 0.600 4.723 4.120 0.005 0.000 0.310 119 V C -0.200 175.847 176.094 -0.078 0.000 1.054 119 V CA -0.764 61.539 62.300 0.004 0.000 0.928 119 V CB 2.017 33.829 31.823 -0.018 0.000 1.007 119 V HN 0.758 nan 8.190 nan 0.000 0.437 120 M N 5.394 124.875 119.600 -0.197 0.000 2.386 120 M HA 0.684 5.167 4.480 0.005 0.000 0.293 120 M C -1.685 174.393 176.300 -0.371 0.000 1.120 120 M CA -0.508 54.539 55.300 -0.422 0.000 0.909 120 M CB 2.047 34.249 32.600 -0.663 0.000 1.661 120 M HN 0.756 nan 8.290 nan 0.000 0.452 121 I N 0.645 120.998 120.570 -0.362 0.000 3.002 121 I HA 0.789 4.963 4.170 0.005 0.000 0.310 121 I C -0.856 175.146 176.117 -0.192 0.000 1.087 121 I CA -0.610 60.533 61.300 -0.261 0.000 1.017 121 I CB 2.444 40.359 38.000 -0.143 0.000 1.226 121 I HN 0.951 nan 8.210 nan 0.000 0.443 122 H N 0.570 119.604 119.070 -0.060 0.000 2.866 122 H HA 0.216 4.775 4.556 0.005 0.000 0.259 122 H C -1.956 173.355 175.328 -0.029 0.000 1.442 122 H CA -1.233 54.784 56.048 -0.052 0.000 1.156 122 H CB 0.774 30.490 29.762 -0.076 0.000 1.785 122 H HN 0.808 nan 8.280 nan 0.000 0.456 123 Q N 0.438 120.293 119.800 0.090 0.000 2.316 123 Q HA 0.555 4.898 4.340 0.005 0.000 0.215 123 Q C -2.596 173.334 176.000 -0.117 0.000 1.020 123 Q CA -1.829 53.967 55.803 -0.012 0.000 0.970 123 Q CB 0.647 29.359 28.738 -0.045 0.000 1.187 123 Q HN 0.326 nan 8.270 nan 0.000 0.546 124 P HA 0.099 nan 4.420 nan 0.000 0.269 124 P C -1.062 176.162 177.300 -0.127 0.000 1.215 124 P CA 0.080 63.122 63.100 -0.096 0.000 0.780 124 P CB 0.463 32.117 31.700 -0.077 0.000 0.898 125 L N 1.183 122.344 121.223 -0.103 0.000 2.341 125 L HA 0.888 5.231 4.340 0.005 0.000 0.267 125 L C 0.632 177.477 176.870 -0.042 0.000 1.009 125 L CA -0.260 54.528 54.840 -0.088 0.000 0.819 125 L CB 2.208 44.215 42.059 -0.086 0.000 1.323 125 L HN 0.595 nan 8.230 nan 0.000 0.425 126 G N 0.205 108.990 108.800 -0.024 0.000 2.349 126 G HA2 0.599 4.563 3.960 0.005 0.000 0.294 126 G HA3 0.599 4.563 3.960 0.005 0.000 0.294 126 G C -1.618 173.293 174.900 0.019 0.000 1.380 126 G CA 0.026 45.128 45.100 0.003 0.000 0.811 126 G HN 0.897 nan 8.290 nan 0.000 0.519 127 G N -1.790 107.038 108.800 0.047 0.000 2.632 127 G HA2 0.703 4.667 3.960 0.005 0.000 0.292 127 G HA3 0.703 4.667 3.960 0.005 0.000 0.292 127 G C -2.384 172.592 174.900 0.127 0.000 1.465 127 G CA -0.441 44.695 45.100 0.061 0.000 0.824 127 G HN 1.500 nan 8.290 nan 0.000 0.509 128 Y N -0.239 120.022 120.300 -0.065 0.000 2.581 128 Y HA 0.679 5.232 4.550 0.005 0.000 0.337 128 Y C -1.005 174.837 175.900 -0.096 0.000 1.108 128 Y CA -0.738 57.288 58.100 -0.122 0.000 1.033 128 Y CB 2.187 40.535 38.460 -0.186 0.000 1.318 128 Y HN 0.581 nan 8.280 nan 0.000 0.459 129 Q N 2.593 121.848 119.800 -0.909 0.000 2.347 129 Q HA 0.728 5.071 4.340 0.005 0.000 0.271 129 Q C -0.701 174.794 176.000 -0.843 0.000 1.064 129 Q CA -0.575 54.864 55.803 -0.606 0.000 0.800 129 Q CB 2.778 31.285 28.738 -0.386 0.000 1.304 129 Q HN 1.077 nan 8.270 nan 0.000 0.438 130 G N 1.175 109.773 108.800 -0.337 0.000 2.350 130 G HA2 -0.036 3.928 3.960 0.005 0.000 0.276 130 G HA3 -0.036 3.928 3.960 0.005 0.000 0.276 130 G C -1.511 173.396 174.900 0.011 0.000 1.313 130 G CA -0.961 44.049 45.100 -0.151 0.000 0.903 130 G HN 0.451 nan 8.290 nan 0.000 0.490 131 Q N -0.014 119.827 119.800 0.068 0.000 2.373 131 Q HA 0.475 4.819 4.340 0.005 0.000 0.255 131 Q C 1.715 177.770 176.000 0.092 0.000 0.980 131 Q CA 0.207 56.050 55.803 0.067 0.000 0.882 131 Q CB 1.498 30.273 28.738 0.062 0.000 1.249 131 Q HN 0.984 nan 8.270 nan 0.000 0.438 132 A N 2.397 125.253 122.820 0.060 0.000 1.896 132 A HA -0.275 4.048 4.320 0.005 0.000 0.220 132 A C 2.020 179.642 177.584 0.063 0.000 1.206 132 A CA 2.590 54.660 52.037 0.056 0.000 0.647 132 A CB -1.093 17.928 19.000 0.035 0.000 0.828 132 A HN 0.892 nan 8.150 nan 0.000 0.455 133 T N 0.288 114.875 114.554 0.055 0.000 2.607 133 T HA -0.175 4.178 4.350 0.005 0.000 0.267 133 T C 1.505 176.243 174.700 0.064 0.000 1.049 133 T CA 1.688 63.817 62.100 0.047 0.000 1.162 133 T CB -0.538 68.355 68.868 0.042 0.000 0.863 133 T HN 0.554 nan 8.240 nan 0.000 0.424 134 D N 0.544 121.011 120.400 0.112 0.000 2.219 134 D HA 0.045 4.688 4.640 0.005 0.000 0.205 134 D C 2.038 178.415 176.300 0.129 0.000 0.970 134 D CA 0.554 54.645 54.000 0.152 0.000 0.851 134 D CB -0.231 40.736 40.800 0.278 0.000 0.943 134 D HN 0.371 nan 8.370 nan 0.000 0.488 135 I N 0.840 121.520 120.570 0.183 0.000 2.439 135 I HA -0.225 3.949 4.170 0.005 0.000 0.251 135 I C 2.422 178.576 176.117 0.062 0.000 1.139 135 I CA 0.792 62.194 61.300 0.171 0.000 1.438 135 I CB 0.072 38.181 38.000 0.182 0.000 1.085 135 I HN -0.124 nan 8.210 nan 0.000 0.427 136 E N 1.483 121.709 120.200 0.043 0.000 2.023 136 E HA -0.238 4.115 4.350 0.005 0.000 0.196 136 E C 2.173 178.755 176.600 -0.030 0.000 1.003 136 E CA 1.662 58.067 56.400 0.009 0.000 0.809 136 E CB -0.116 29.588 29.700 0.006 0.000 0.755 136 E HN 0.198 nan 8.360 nan 0.000 0.449 137 I N 1.301 121.840 120.570 -0.052 0.000 2.248 137 I HA -0.293 3.881 4.170 0.005 0.000 0.248 137 I C 2.214 178.174 176.117 -0.262 0.000 1.107 137 I CA 1.768 62.980 61.300 -0.146 0.000 1.373 137 I CB -1.270 36.626 38.000 -0.174 0.000 1.055 137 I HN 0.387 nan 8.210 nan 0.000 0.418 138 H N -0.376 118.540 119.070 -0.256 0.000 2.482 138 H HA 0.133 4.692 4.556 0.005 0.000 0.286 138 H C 2.124 177.361 175.328 -0.151 0.000 1.017 138 H CA 1.123 57.006 56.048 -0.276 0.000 1.322 138 H CB 0.390 29.826 29.762 -0.543 0.000 1.426 138 H HN 0.293 nan 8.280 nan 0.000 0.546 139 A N 1.248 124.064 122.820 -0.007 0.000 1.930 139 A HA -0.110 4.213 4.320 0.005 0.000 0.215 139 A C 2.397 179.961 177.584 -0.033 0.000 1.176 139 A CA 0.940 52.974 52.037 -0.005 0.000 0.632 139 A CB -0.343 18.662 19.000 0.009 0.000 0.819 139 A HN 0.250 nan 8.150 nan 0.000 0.445 140 R N -0.261 120.208 120.500 -0.052 0.000 2.127 140 R HA -0.206 4.137 4.340 0.005 0.000 0.238 140 R C 1.961 178.216 176.300 -0.075 0.000 1.134 140 R CA 1.968 58.032 56.100 -0.060 0.000 0.975 140 R CB -0.149 30.109 30.300 -0.071 0.000 0.865 140 R HN 0.492 nan 8.270 nan 0.000 0.447 141 E N 0.531 120.668 120.200 -0.104 0.000 2.086 141 E HA -0.072 4.281 4.350 0.005 0.000 0.190 141 E C 1.703 178.256 176.600 -0.077 0.000 0.975 141 E CA 0.927 57.260 56.400 -0.111 0.000 0.813 141 E CB -0.173 29.419 29.700 -0.180 0.000 0.768 141 E HN 0.451 nan 8.360 nan 0.000 0.457 142 I N 0.226 120.761 120.570 -0.058 0.000 3.001 142 I HA -0.116 4.057 4.170 0.005 0.000 0.268 142 I C 1.254 177.343 176.117 -0.046 0.000 1.267 142 I CA 0.501 61.774 61.300 -0.046 0.000 1.472 142 I CB 0.168 38.153 38.000 -0.026 0.000 1.089 142 I HN 0.187 nan 8.210 nan 0.000 0.468 143 L N -0.007 121.190 121.223 -0.043 0.000 2.168 143 L HA -0.069 4.274 4.340 0.005 0.000 0.203 143 L C 2.393 179.240 176.870 -0.039 0.000 1.078 143 L CA 0.693 55.511 54.840 -0.036 0.000 0.780 143 L CB -0.480 41.561 42.059 -0.030 0.000 0.939 143 L HN 0.030 nan 8.230 nan 0.000 0.451 144 K N -0.044 120.329 120.400 -0.046 0.000 2.103 144 K HA -0.153 4.170 4.320 0.005 0.000 0.207 144 K C 2.035 178.606 176.600 -0.048 0.000 1.048 144 K CA 1.184 57.444 56.287 -0.044 0.000 0.930 144 K CB -0.219 32.251 32.500 -0.050 0.000 0.716 144 K HN 0.093 nan 8.250 nan 0.000 0.444 145 V N 1.697 121.576 119.914 -0.059 0.000 2.307 145 V HA -0.255 3.868 4.120 0.005 0.000 0.245 145 V C 2.374 178.422 176.094 -0.078 0.000 1.045 145 V CA 1.639 63.893 62.300 -0.075 0.000 1.024 145 V CB -0.361 31.411 31.823 -0.085 0.000 0.651 145 V HN 0.335 nan 8.190 nan 0.000 0.449 146 K N 0.115 120.478 120.400 -0.061 0.000 2.020 146 K HA -0.196 4.127 4.320 0.005 0.000 0.212 146 K C 2.150 178.734 176.600 -0.028 0.000 1.050 146 K CA 1.967 58.225 56.287 -0.048 0.000 0.929 146 K CB -0.797 31.682 32.500 -0.034 0.000 0.714 146 K HN 0.471 nan 8.250 nan 0.000 0.443 147 G N 1.302 110.090 108.800 -0.020 0.000 2.545 147 G HA2 -0.358 3.605 3.960 0.005 0.000 0.217 147 G HA3 -0.358 3.605 3.960 0.005 0.000 0.217 147 G C 1.540 176.441 174.900 0.003 0.000 1.218 147 G CA 1.355 46.452 45.100 -0.004 0.000 0.787 147 G HN 0.330 nan 8.290 nan 0.000 0.571 148 R N -0.021 120.471 120.500 -0.013 0.000 2.119 148 R HA -0.087 4.256 4.340 0.005 0.000 0.246 148 R C 2.541 178.843 176.300 0.003 0.000 1.146 148 R CA 1.753 57.849 56.100 -0.007 0.000 0.962 148 R CB -0.605 29.677 30.300 -0.030 0.000 0.863 148 R HN 0.319 nan 8.270 nan 0.000 0.442 149 M N 0.646 120.216 119.600 -0.050 0.000 2.117 149 M HA -0.112 4.371 4.480 0.005 0.000 0.262 149 M C 1.667 178.060 176.300 0.154 0.000 1.065 149 M CA 1.536 56.788 55.300 -0.080 0.000 1.114 149 M CB -1.226 31.231 32.600 -0.238 0.000 1.361 149 M HN 0.202 nan 8.290 nan 0.000 0.408 150 N N 0.552 119.311 118.700 0.099 0.000 2.058 150 N HA -0.154 4.589 4.740 0.005 0.000 0.191 150 N C 1.626 177.210 175.510 0.125 0.000 1.037 150 N CA 1.283 54.409 53.050 0.127 0.000 0.848 150 N CB -0.410 38.122 38.487 0.075 0.000 1.021 150 N HN 0.477 nan 8.380 nan 0.000 0.422 151 E N 1.153 121.405 120.200 0.087 0.000 2.068 151 E HA -0.196 4.157 4.350 0.005 0.000 0.207 151 E C 2.130 178.789 176.600 0.098 0.000 1.032 151 E CA 1.072 57.514 56.400 0.070 0.000 0.839 151 E CB -0.367 29.364 29.700 0.051 0.000 0.758 151 E HN 0.294 nan 8.360 nan 0.000 0.457 152 L N 0.154 121.474 121.223 0.161 0.000 2.189 152 L HA -0.228 4.115 4.340 0.005 0.000 0.214 152 L C 2.593 179.565 176.870 0.170 0.000 1.097 152 L CA 0.650 55.622 54.840 0.221 0.000 0.764 152 L CB -0.381 41.908 42.059 0.383 0.000 0.900 152 L HN 0.290 nan 8.230 nan 0.000 0.436 153 M N -0.681 119.017 119.600 0.164 0.000 2.123 153 M HA -0.096 4.387 4.480 0.005 0.000 0.263 153 M C 2.620 178.949 176.300 0.049 0.000 1.069 153 M CA 1.826 57.162 55.300 0.059 0.000 1.133 153 M CB -1.098 31.597 32.600 0.159 0.000 1.356 153 M HN 0.273 nan 8.290 nan 0.000 0.415 154 A N 0.784 123.634 122.820 0.050 0.000 1.859 154 A HA -0.229 4.094 4.320 0.005 0.000 0.217 154 A C 2.267 179.837 177.584 -0.022 0.000 1.198 154 A CA 1.985 54.023 52.037 0.002 0.000 0.629 154 A CB -1.348 17.656 19.000 0.007 0.000 0.830 154 A HN 0.552 nan 8.150 nan 0.000 0.446 155 L N -1.549 119.662 121.223 -0.021 0.000 2.089 155 L HA -0.294 4.049 4.340 0.005 0.000 0.213 155 L C 2.234 179.012 176.870 -0.153 0.000 1.079 155 L CA 2.604 57.388 54.840 -0.093 0.000 0.758 155 L CB -0.370 41.621 42.059 -0.114 0.000 0.891 155 L HN 0.609 nan 8.230 nan 0.000 0.433 156 H N -1.699 117.330 119.070 -0.069 0.000 2.563 156 H HA 0.057 4.617 4.556 0.005 0.000 0.264 156 H C 1.485 176.754 175.328 -0.098 0.000 0.957 156 H CA 1.092 57.087 56.048 -0.089 0.000 1.173 156 H CB 0.350 30.031 29.762 -0.135 0.000 1.420 156 H HN 0.505 nan 8.280 nan 0.000 0.551 157 T N -4.352 110.205 114.554 0.005 0.000 3.040 157 T HA 0.234 4.587 4.350 0.005 0.000 0.266 157 T C 1.706 176.337 174.700 -0.115 0.000 1.005 157 T CA 0.203 62.263 62.100 -0.066 0.000 0.906 157 T CB 0.449 69.250 68.868 -0.111 0.000 1.082 157 T HN 0.338 nan 8.240 nan 0.000 0.531 158 G N 2.035 110.782 108.800 -0.089 0.000 2.203 158 G HA2 -0.244 3.719 3.960 0.005 0.000 0.263 158 G HA3 -0.244 3.719 3.960 0.005 0.000 0.263 158 G C -0.048 174.780 174.900 -0.121 0.000 1.012 158 G CA 0.058 45.102 45.100 -0.093 0.000 0.749 158 G HN 0.587 nan 8.290 nan 0.000 0.512 159 Q N 0.116 119.824 119.800 -0.154 0.000 2.260 159 Q HA 0.508 4.851 4.340 0.005 0.000 0.238 159 Q C 0.913 176.856 176.000 -0.095 0.000 0.948 159 Q CA 0.207 55.900 55.803 -0.184 0.000 0.895 159 Q CB 1.466 30.014 28.738 -0.316 0.000 1.218 159 Q HN 0.595 nan 8.270 nan 0.000 0.470 160 S N 0.769 116.424 115.700 -0.074 0.000 2.558 160 S HA -0.059 4.414 4.470 0.005 0.000 0.288 160 S C 1.149 175.739 174.600 -0.017 0.000 1.318 160 S CA -0.492 57.686 58.200 -0.036 0.000 1.056 160 S CB 0.326 63.511 63.200 -0.024 0.000 0.853 160 S HN 0.584 nan 8.310 nan 0.000 0.505 161 L N 4.060 125.280 121.223 -0.006 0.000 2.083 161 L HA -0.022 4.321 4.340 0.005 0.000 0.209 161 L C 2.268 179.150 176.870 0.020 0.000 1.083 161 L CA 2.049 56.895 54.840 0.011 0.000 0.752 161 L CB -1.139 40.926 42.059 0.010 0.000 0.899 161 L HN 0.925 nan 8.230 nan 0.000 0.433 162 E N -1.038 119.171 120.200 0.014 0.000 2.106 162 E HA -0.272 4.081 4.350 0.005 0.000 0.192 162 E C 2.092 178.711 176.600 0.032 0.000 0.984 162 E CA 1.011 57.423 56.400 0.020 0.000 0.806 162 E CB -0.159 29.550 29.700 0.014 0.000 0.750 162 E HN 0.501 nan 8.360 nan 0.000 0.458 163 Q N 1.247 121.064 119.800 0.028 0.000 2.096 163 Q HA -0.148 4.195 4.340 0.005 0.000 0.204 163 Q C 1.901 177.956 176.000 0.091 0.000 0.982 163 Q CA 1.440 57.272 55.803 0.048 0.000 0.850 163 Q CB -0.236 28.513 28.738 0.019 0.000 0.901 163 Q HN 0.322 nan 8.270 nan 0.000 0.422 164 I N 0.348 120.970 120.570 0.086 0.000 2.179 164 I HA -0.274 3.899 4.170 0.005 0.000 0.242 164 I C 2.134 178.312 176.117 0.101 0.000 1.088 164 I CA 1.414 62.792 61.300 0.131 0.000 1.357 164 I CB -0.278 37.792 38.000 0.117 0.000 1.051 164 I HN 0.322 nan 8.210 nan 0.000 0.409 165 E N 0.455 120.696 120.200 0.070 0.000 2.065 165 E HA -0.294 4.059 4.350 0.005 0.000 0.201 165 E C 2.337 178.968 176.600 0.052 0.000 1.016 165 E CA 1.329 57.761 56.400 0.053 0.000 0.818 165 E CB -0.258 29.464 29.700 0.036 0.000 0.749 165 E HN 0.464 nan 8.360 nan 0.000 0.453 166 R N 0.724 121.257 120.500 0.054 0.000 2.088 166 R HA -0.143 4.200 4.340 0.005 0.000 0.232 166 R C 2.046 178.380 176.300 0.057 0.000 1.136 166 R CA 1.613 57.743 56.100 0.051 0.000 0.926 166 R CB -0.322 30.009 30.300 0.052 0.000 0.837 166 R HN 0.180 nan 8.270 nan 0.000 0.429 167 D N -0.180 120.270 120.400 0.083 0.000 2.311 167 D HA -0.111 4.532 4.640 0.005 0.000 0.212 167 D C 1.344 177.669 176.300 0.041 0.000 0.972 167 D CA 1.583 55.625 54.000 0.069 0.000 0.887 167 D CB -0.074 40.805 40.800 0.132 0.000 0.915 167 D HN 0.413 nan 8.370 nan 0.000 0.497 168 T N -2.730 111.860 114.554 0.060 0.000 3.215 168 T HA 0.173 4.526 4.350 0.005 0.000 0.271 168 T C 1.128 175.857 174.700 0.049 0.000 1.012 168 T CA -0.404 61.733 62.100 0.062 0.000 0.899 168 T CB 0.682 69.602 68.868 0.087 0.000 1.089 168 T HN -0.235 nan 8.240 nan 0.000 0.552 169 E N 1.637 121.857 120.200 0.033 0.000 2.250 169 E HA 0.241 4.594 4.350 0.005 0.000 0.192 169 E C 0.589 177.195 176.600 0.011 0.000 0.986 169 E CA 0.466 56.876 56.400 0.016 0.000 0.849 169 E CB 0.415 30.125 29.700 0.016 0.000 0.797 169 E HN 0.575 nan 8.360 nan 0.000 0.482 170 R N 1.051 121.564 120.500 0.023 0.000 2.604 170 R HA 0.160 4.503 4.340 0.005 0.000 0.281 170 R C -1.271 175.046 176.300 0.029 0.000 1.020 170 R CA -0.803 55.311 56.100 0.024 0.000 0.899 170 R CB 1.474 31.788 30.300 0.023 0.000 1.205 170 R HN -0.100 nan 8.270 nan 0.000 0.450 171 D N 2.320 122.746 120.400 0.043 0.000 2.752 171 D HA -0.124 4.519 4.640 0.005 0.000 0.225 171 D C -0.060 176.183 176.300 -0.096 0.000 1.104 171 D CA 1.089 55.073 54.000 -0.027 0.000 0.832 171 D CB 0.481 41.260 40.800 -0.035 0.000 1.161 171 D HN 0.214 nan 8.370 nan 0.000 0.505 172 R N 2.481 122.865 120.500 -0.194 0.000 2.451 172 R HA 0.296 4.639 4.340 0.005 0.000 0.307 172 R C -1.010 175.142 176.300 -0.246 0.000 0.965 172 R CA -0.684 55.329 56.100 -0.145 0.000 0.865 172 R CB 0.530 30.754 30.300 -0.126 0.000 1.174 172 R HN 0.163 nan 8.270 nan 0.000 0.455 173 F N 4.420 124.333 119.950 -0.061 0.000 2.412 173 F HA 0.332 4.862 4.527 0.005 0.000 0.348 173 F C 0.125 175.879 175.800 -0.077 0.000 1.102 173 F CA -0.107 57.856 58.000 -0.061 0.000 1.196 173 F CB 0.959 39.938 39.000 -0.034 0.000 1.144 173 F HN 0.264 nan 8.300 nan 0.000 0.541 174 L N 3.340 124.610 121.223 0.078 0.000 2.404 174 L HA 0.336 4.679 4.340 0.005 0.000 0.272 174 L C -0.084 176.822 176.870 0.060 0.000 0.980 174 L CA -0.536 54.314 54.840 0.016 0.000 0.836 174 L CB 1.806 43.812 42.059 -0.089 0.000 1.238 174 L HN 0.718 nan 8.230 nan 0.000 0.408 175 S N 2.085 117.822 115.700 0.061 0.000 2.624 175 S HA 0.437 4.910 4.470 0.005 0.000 0.263 175 S C 1.394 176.024 174.600 0.051 0.000 1.287 175 S CA 0.032 58.267 58.200 0.058 0.000 0.990 175 S CB 1.527 64.754 63.200 0.045 0.000 0.950 175 S HN 0.689 nan 8.310 nan 0.000 0.561 176 A N 1.504 124.355 122.820 0.052 0.000 1.884 176 A HA -0.017 4.306 4.320 0.005 0.000 0.219 176 A C -0.307 177.309 177.584 0.054 0.000 1.197 176 A CA 1.964 54.034 52.037 0.055 0.000 0.637 176 A CB -2.377 16.658 19.000 0.058 0.000 0.827 176 A HN 0.760 nan 8.150 nan 0.000 0.450 177 P HA -0.159 nan 4.420 nan 0.000 0.214 177 P C 1.094 178.428 177.300 0.056 0.000 1.163 177 P CA 1.572 64.703 63.100 0.050 0.000 0.883 177 P CB -0.212 31.515 31.700 0.045 0.000 0.788 178 E N -0.303 119.929 120.200 0.054 0.000 2.171 178 E HA -0.204 4.149 4.350 0.005 0.000 0.197 178 E C 2.026 178.678 176.600 0.085 0.000 0.997 178 E CA 1.264 57.702 56.400 0.064 0.000 0.810 178 E CB -0.595 29.131 29.700 0.044 0.000 0.738 178 E HN 0.202 nan 8.360 nan 0.000 0.467 179 A N 1.078 123.938 122.820 0.066 0.000 1.855 179 A HA -0.136 4.187 4.320 0.005 0.000 0.215 179 A C 2.555 180.196 177.584 0.096 0.000 1.191 179 A CA 1.170 53.254 52.037 0.077 0.000 0.613 179 A CB -0.811 18.219 19.000 0.049 0.000 0.829 179 A HN 0.119 nan 8.150 nan 0.000 0.442 180 V N 0.202 120.154 119.914 0.064 0.000 2.252 180 V HA -0.349 3.774 4.120 0.005 0.000 0.249 180 V C 2.614 178.739 176.094 0.051 0.000 1.056 180 V CA 2.669 64.994 62.300 0.043 0.000 1.022 180 V CB -0.768 31.077 31.823 0.037 0.000 0.641 180 V HN 0.818 nan 8.190 nan 0.000 0.445 181 E N -0.839 119.402 120.200 0.069 0.000 2.058 181 E HA -0.307 4.046 4.350 0.005 0.000 0.194 181 E C 2.141 178.795 176.600 0.091 0.000 0.997 181 E CA 1.864 58.305 56.400 0.069 0.000 0.801 181 E CB -0.353 29.393 29.700 0.075 0.000 0.746 181 E HN 0.700 nan 8.360 nan 0.000 0.450 182 Y N -0.188 120.111 120.300 -0.001 0.000 2.569 182 Y HA -0.050 4.503 4.550 0.005 0.000 0.293 182 Y C 1.322 177.215 175.900 -0.012 0.000 1.144 182 Y CA 1.566 59.664 58.100 -0.004 0.000 1.321 182 Y CB 0.072 38.531 38.460 -0.001 0.000 0.982 182 Y HN 0.281 nan 8.280 nan 0.000 0.558 183 G N -0.728 108.087 108.800 0.025 0.000 2.175 183 G HA2 -0.306 3.657 3.960 0.005 0.000 0.244 183 G HA3 -0.306 3.657 3.960 0.005 0.000 0.244 183 G C 0.954 175.859 174.900 0.008 0.000 0.982 183 G CA 0.401 45.474 45.100 -0.045 0.000 0.641 183 G HN 0.441 nan 8.290 nan 0.000 0.527 184 L N -0.164 121.122 121.223 0.104 0.000 2.072 184 L HA 0.278 4.621 4.340 0.005 0.000 0.205 184 L C 1.705 178.569 176.870 -0.010 0.000 1.079 184 L CA 1.857 56.740 54.840 0.070 0.000 0.752 184 L CB -0.140 41.983 42.059 0.107 0.000 0.906 184 L HN 0.603 nan 8.230 nan 0.000 0.436 185 V N -5.562 114.343 119.914 -0.015 0.000 3.040 185 V HA 0.371 4.494 4.120 0.005 0.000 0.312 185 V C -0.018 176.019 176.094 -0.095 0.000 1.115 185 V CA -0.878 61.376 62.300 -0.076 0.000 0.998 185 V CB 1.860 33.651 31.823 -0.053 0.000 1.042 185 V HN -0.027 nan 8.190 nan 0.000 0.433 186 D N 1.665 121.950 120.400 -0.192 0.000 2.120 186 D HA 0.079 4.722 4.640 0.005 0.000 0.202 186 D C 1.123 177.348 176.300 -0.124 0.000 0.972 186 D CA 1.869 55.761 54.000 -0.180 0.000 0.837 186 D CB 0.325 40.963 40.800 -0.270 0.000 0.989 186 D HN 0.887 nan 8.370 nan 0.000 0.469 187 S N -0.857 114.754 115.700 -0.147 0.000 2.903 187 S HA 0.638 5.111 4.470 0.005 0.000 0.314 187 S C -0.746 173.949 174.600 0.157 0.000 1.177 187 S CA -0.921 57.300 58.200 0.035 0.000 0.859 187 S CB 1.844 65.111 63.200 0.112 0.000 1.265 187 S HN -0.000 nan 8.310 nan 0.000 0.584 188 I N 1.234 121.923 120.570 0.199 0.000 2.466 188 I HA 0.372 4.545 4.170 0.005 0.000 0.289 188 I C -1.349 174.866 176.117 0.163 0.000 1.026 188 I CA -0.772 60.637 61.300 0.182 0.000 1.078 188 I CB 1.792 39.856 38.000 0.106 0.000 1.249 188 I HN 0.485 nan 8.210 nan 0.000 0.429 189 L N 5.849 127.138 121.223 0.110 0.000 2.275 189 L HA 0.454 4.797 4.340 0.005 0.000 0.288 189 L C 0.638 177.495 176.870 -0.022 0.000 1.046 189 L CA -0.020 54.813 54.840 -0.010 0.000 0.805 189 L CB 1.371 43.339 42.059 -0.152 0.000 1.193 189 L HN 0.643 nan 8.230 nan 0.000 0.426 190 T N -0.657 113.879 114.554 -0.029 0.000 3.098 190 T HA 0.146 4.499 4.350 0.005 0.000 0.246 190 T C -0.086 174.404 174.700 -0.351 0.000 0.983 190 T CA 0.276 62.303 62.100 -0.122 0.000 1.094 190 T CB 0.220 69.088 68.868 -0.001 0.000 1.035 190 T HN 0.472 nan 8.240 nan 0.000 0.456 191 H N 0.876 119.944 119.070 -0.004 0.000 2.600 191 H HA 0.612 5.171 4.556 0.005 0.000 0.357 191 H C -0.386 174.928 175.328 -0.023 0.000 1.106 191 H CA -0.940 55.102 56.048 -0.009 0.000 1.193 191 H CB 1.229 30.989 29.762 -0.003 0.000 1.594 191 H HN -0.051 nan 8.280 nan 0.000 0.526 192 R N 2.920 123.459 120.500 0.064 0.000 2.413 192 R HA 0.054 4.397 4.340 0.005 0.000 0.333 192 R C -0.572 175.750 176.300 0.036 0.000 1.074 192 R CA 0.134 56.243 56.100 0.016 0.000 0.982 192 R CB -0.563 29.738 30.300 0.002 0.000 0.981 192 R HN 0.554 nan 8.270 nan 0.000 0.452 193 N N 0.000 118.713 118.700 0.021 0.000 1.763 193 N HA 0.000 4.743 4.740 0.005 0.000 0.220 193 N CA 0.000 53.061 53.050 0.019 0.000 0.885 193 N CB 0.000 38.500 38.487 0.022 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667