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 1ml9_1_A DATA FIRST_RESID 25 DATA SEQUENCE QLPISIVNRE DDAFLNPNFR FIDHSIIGKN VPVADQSFRV GCSCASDEEC DATA SEQUENCE MYSTCQCLDE MAPDXXXXXX XXXXXKRFAY YSQGAKKGLL RDRVLQSQEP DATA SEQUENCE IYECHQGCAC SKDCPNRVVE RGRTVPLQIF RTKDRGWGVK CPVNIKRGQF DATA SEQUENCE VDRYLGEIIT SEEADRRRAE STIARRKDVY LFALDKFSDP DSLDPLLAGQ DATA SEQUENCE PLEVDGEYMS GPTRFINHSC DPNMAIFARV GDHADKHIHD LALFAIKDIP DATA SEQUENCE KGTELTFDYV NXXXXXXXXX XXXXKISEMT KCLC 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 175.984 176.000 -0.027 0.000 1.003 25 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 25 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 26 L N 4.282 125.489 121.223 -0.027 0.000 2.395 26 L HA 0.399 4.739 4.340 0.000 0.000 0.269 26 L C -1.930 174.912 176.870 -0.047 0.000 1.133 26 L CA -1.123 53.698 54.840 -0.032 0.000 0.812 26 L CB 0.136 42.178 42.059 -0.030 0.000 1.125 26 L HN 0.242 nan 8.230 nan 0.000 0.452 27 P HA 0.372 nan 4.420 nan 0.000 0.276 27 P C -0.922 176.330 177.300 -0.081 0.000 1.244 27 P CA -0.319 62.741 63.100 -0.067 0.000 0.801 27 P CB 1.214 32.883 31.700 -0.052 0.000 1.006 28 I N 0.839 121.335 120.570 -0.125 0.000 2.466 28 I HA 0.263 4.433 4.170 0.000 0.000 0.289 28 I C 0.588 176.618 176.117 -0.144 0.000 1.026 28 I CA -0.519 60.692 61.300 -0.148 0.000 1.078 28 I CB 1.986 39.827 38.000 -0.266 0.000 1.249 28 I HN 0.369 nan 8.210 nan 0.000 0.429 29 S N 6.749 122.398 115.700 -0.085 0.000 2.739 29 S HA 0.837 5.307 4.470 0.000 0.000 0.306 29 S C -0.670 173.903 174.600 -0.044 0.000 1.115 29 S CA -0.714 57.455 58.200 -0.052 0.000 0.985 29 S CB 2.556 65.749 63.200 -0.011 0.000 1.133 29 S HN 0.627 nan 8.310 nan 0.000 0.541 30 I N 0.942 121.516 120.570 0.006 0.000 2.692 30 I HA 0.662 4.832 4.170 0.000 0.000 0.293 30 I C -1.749 174.465 176.117 0.162 0.000 1.200 30 I CA -0.964 60.359 61.300 0.037 0.000 1.036 30 I CB 1.959 39.907 38.000 -0.087 0.000 1.258 30 I HN 0.860 nan 8.210 nan 0.000 0.421 31 V N 3.336 123.404 119.914 0.256 0.000 2.971 31 V HA 0.706 4.826 4.120 0.000 0.000 0.309 31 V C -1.423 174.890 176.094 0.365 0.000 1.130 31 V CA -0.522 61.938 62.300 0.267 0.000 0.964 31 V CB 1.922 33.861 31.823 0.193 0.000 1.029 31 V HN 0.799 nan 8.190 nan 0.000 0.427 32 N N 2.393 121.266 118.700 0.289 0.000 2.609 32 N HA 0.449 5.189 4.740 0.000 0.000 0.268 32 N C -0.014 175.567 175.510 0.119 0.000 1.106 32 N CA -0.437 52.742 53.050 0.214 0.000 0.823 32 N CB 1.825 40.476 38.487 0.274 0.000 1.263 32 N HN 0.805 nan 8.380 nan 0.000 0.533 33 R N 1.031 121.587 120.500 0.094 0.000 2.427 33 R HA 0.133 4.473 4.340 0.000 0.000 0.262 33 R C 0.803 177.120 176.300 0.028 0.000 0.943 33 R CA 0.188 56.324 56.100 0.060 0.000 1.081 33 R CB 0.650 30.987 30.300 0.062 0.000 1.166 33 R HN 0.486 nan 8.270 nan 0.000 0.534 34 E N 0.729 120.929 120.200 0.001 0.000 2.288 34 E HA -0.006 4.344 4.350 0.000 0.000 0.200 34 E C -0.257 176.317 176.600 -0.043 0.000 0.880 34 E CA 0.861 57.243 56.400 -0.030 0.000 0.971 34 E CB 0.569 30.231 29.700 -0.063 0.000 0.954 34 E HN 0.242 nan 8.360 nan 0.000 0.489 35 D N -1.118 119.246 120.400 -0.060 0.000 2.812 35 D HA 0.111 4.751 4.640 0.000 0.000 0.318 35 D C -0.553 175.741 176.300 -0.010 0.000 1.234 35 D CA -0.199 53.773 54.000 -0.046 0.000 0.989 35 D CB -0.106 40.646 40.800 -0.081 0.000 1.442 35 D HN -0.023 nan 8.370 nan 0.000 0.537 36 D N -0.843 119.561 120.400 0.006 0.000 2.370 36 D HA 0.340 4.980 4.640 0.000 0.000 0.230 36 D C 0.078 176.439 176.300 0.101 0.000 1.143 36 D CA -0.481 53.547 54.000 0.047 0.000 0.834 36 D CB -0.483 40.337 40.800 0.034 0.000 0.944 36 D HN 0.571 nan 8.370 nan 0.000 0.504 37 A N -0.212 122.666 122.820 0.098 0.000 2.302 37 A HA 0.615 4.935 4.320 0.000 0.000 0.285 37 A C -0.849 177.066 177.584 0.552 0.000 1.105 37 A CA -0.429 51.730 52.037 0.204 0.000 0.816 37 A CB 0.640 19.649 19.000 0.015 0.000 1.067 37 A HN 0.230 nan 8.150 nan 0.000 0.489 38 F N -0.407 119.791 119.950 0.412 0.000 2.745 38 F HA 0.520 5.047 4.527 0.000 0.000 0.316 38 F C -0.668 175.266 175.800 0.223 0.000 1.155 38 F CA -1.058 57.184 58.000 0.403 0.000 0.937 38 F CB 1.027 40.135 39.000 0.180 0.000 1.361 38 F HN 0.536 nan 8.300 nan 0.000 0.472 39 L N 2.652 123.423 121.223 -0.755 0.000 2.461 39 L HA 0.136 4.476 4.340 0.000 0.000 0.272 39 L C 0.634 177.456 176.870 -0.080 0.000 1.197 39 L CA -0.225 54.293 54.840 -0.537 0.000 0.836 39 L CB 0.014 41.611 42.059 -0.770 0.000 1.105 39 L HN 0.539 nan 8.230 nan 0.000 0.477 40 N N 3.313 121.992 118.700 -0.035 0.000 2.412 40 N HA 0.006 4.747 4.740 0.000 0.000 0.254 40 N C -1.753 173.831 175.510 0.123 0.000 1.232 40 N CA -1.006 52.080 53.050 0.060 0.000 0.880 40 N CB 1.433 39.925 38.487 0.009 0.000 1.076 40 N HN 0.340 nan 8.380 nan 0.000 0.458 41 P HA -0.018 nan 4.420 nan 0.000 0.225 41 P C 0.083 177.471 177.300 0.146 0.000 1.148 41 P CA 1.294 64.482 63.100 0.147 0.000 0.779 41 P CB 0.213 31.989 31.700 0.127 0.000 0.780 42 N N -2.204 116.596 118.700 0.168 0.000 2.325 42 N HA 0.055 4.795 4.740 0.000 0.000 0.182 42 N C 0.162 175.802 175.510 0.217 0.000 1.088 42 N CA -0.362 52.811 53.050 0.206 0.000 0.879 42 N CB -0.083 38.598 38.487 0.324 0.000 0.983 42 N HN 0.064 nan 8.380 nan 0.000 0.471 43 F N 2.451 122.412 119.950 0.018 0.000 2.471 43 F HA 0.240 4.767 4.527 0.000 0.000 0.353 43 F C 0.101 175.875 175.800 -0.043 0.000 1.113 43 F CA -0.231 57.726 58.000 -0.072 0.000 1.262 43 F CB 0.503 39.389 39.000 -0.189 0.000 1.146 43 F HN -0.206 nan 8.300 nan 0.000 0.578 44 R N 5.345 125.164 120.500 -1.136 0.000 2.673 44 R HA 0.323 4.663 4.340 0.000 0.000 0.281 44 R C -1.683 173.991 176.300 -1.043 0.000 0.991 44 R CA -0.875 54.804 56.100 -0.702 0.000 0.896 44 R CB 1.574 31.691 30.300 -0.306 0.000 1.201 44 R HN 0.557 nan 8.270 nan 0.000 0.457 45 F N 2.899 122.617 119.950 -0.387 0.000 2.385 45 F HA 0.499 5.026 4.527 0.000 0.000 0.336 45 F C 1.107 176.827 175.800 -0.132 0.000 1.100 45 F CA -0.517 57.375 58.000 -0.180 0.000 1.116 45 F CB 0.955 39.961 39.000 0.010 0.000 1.166 45 F HN 0.347 nan 8.300 nan 0.000 0.511 46 I N -0.753 119.858 120.570 0.069 0.000 2.892 46 I HA 0.481 4.651 4.170 0.000 0.000 0.306 46 I C -0.110 176.062 176.117 0.092 0.000 1.078 46 I CA -0.848 60.493 61.300 0.069 0.000 1.032 46 I CB 2.317 40.363 38.000 0.076 0.000 1.229 46 I HN 0.582 nan 8.210 nan 0.000 0.435 47 D N 1.050 121.479 120.400 0.048 0.000 2.324 47 D HA 0.008 4.648 4.640 0.000 0.000 0.212 47 D C 0.264 176.621 176.300 0.095 0.000 0.984 47 D CA 0.646 54.654 54.000 0.013 0.000 0.885 47 D CB 0.055 40.788 40.800 -0.111 0.000 0.996 47 D HN 0.883 nan 8.370 nan 0.000 0.505 48 H N -1.511 117.568 119.070 0.015 0.000 2.855 48 H HA 0.633 5.189 4.556 0.000 0.000 0.363 48 H C -0.835 174.495 175.328 0.004 0.000 1.185 48 H CA -1.104 54.952 56.048 0.014 0.000 1.174 48 H CB 1.523 31.294 29.762 0.013 0.000 1.857 48 H HN -0.256 nan 8.280 nan 0.000 0.565 49 S N 0.508 116.226 115.700 0.030 0.000 2.580 49 S HA 0.245 4.715 4.470 0.000 0.000 0.274 49 S C 0.081 174.534 174.600 -0.245 0.000 1.329 49 S CA -0.633 57.528 58.200 -0.065 0.000 1.036 49 S CB 0.156 63.338 63.200 -0.030 0.000 0.919 49 S HN 0.324 nan 8.310 nan 0.000 0.515 50 I N 3.157 123.623 120.570 -0.175 0.000 2.353 50 I HA 0.352 4.523 4.170 0.000 0.000 0.293 50 I C -0.633 175.417 176.117 -0.113 0.000 0.992 50 I CA -0.317 60.866 61.300 -0.194 0.000 1.268 50 I CB 1.158 39.089 38.000 -0.116 0.000 1.387 50 I HN 0.445 nan 8.210 nan 0.000 0.478 51 I N 5.306 125.811 120.570 -0.108 0.000 2.321 51 I HA 0.324 4.494 4.170 0.000 0.000 0.291 51 I C 0.925 177.020 176.117 -0.037 0.000 0.998 51 I CA -0.073 61.190 61.300 -0.061 0.000 1.227 51 I CB 1.310 39.276 38.000 -0.056 0.000 1.368 51 I HN 0.616 nan 8.210 nan 0.000 0.466 52 G N 4.153 112.941 108.800 -0.020 0.000 2.414 52 G HA2 -0.011 3.949 3.960 0.000 0.000 0.236 52 G HA3 -0.011 3.949 3.960 0.000 0.000 0.236 52 G C 0.761 175.658 174.900 -0.004 0.000 1.293 52 G CA -0.272 44.822 45.100 -0.009 0.000 0.869 52 G HN 0.656 nan 8.290 nan 0.000 0.556 53 K N 0.874 121.271 120.400 -0.005 0.000 2.152 53 K HA -0.078 4.242 4.320 0.000 0.000 0.206 53 K C 1.919 178.524 176.600 0.008 0.000 1.048 53 K CA 1.278 57.565 56.287 -0.000 0.000 0.933 53 K CB 0.125 32.624 32.500 -0.003 0.000 0.721 53 K HN 0.459 nan 8.250 nan 0.000 0.447 54 N N -0.287 118.419 118.700 0.011 0.000 2.336 54 N HA 0.003 4.743 4.740 0.000 0.000 0.189 54 N C -0.857 174.670 175.510 0.028 0.000 1.113 54 N CA 0.112 53.173 53.050 0.017 0.000 0.858 54 N CB 0.488 38.984 38.487 0.016 0.000 0.970 54 N HN -0.121 nan 8.380 nan 0.000 0.471 55 V N 4.582 124.514 119.914 0.030 0.000 2.439 55 V HA 0.119 4.239 4.120 0.000 0.000 0.271 55 V C -1.804 174.333 176.094 0.071 0.000 1.040 55 V CA -1.106 61.222 62.300 0.048 0.000 1.002 55 V CB 0.729 32.570 31.823 0.030 0.000 1.000 55 V HN 0.089 nan 8.190 nan 0.000 0.477 56 P HA 0.322 nan 4.420 nan 0.000 0.276 56 P C -0.820 176.627 177.300 0.244 0.000 1.230 56 P CA 0.003 63.173 63.100 0.118 0.000 0.776 56 P CB 1.422 33.161 31.700 0.065 0.000 0.888 57 V N -0.804 119.225 119.914 0.191 0.000 2.789 57 V HA 0.788 4.908 4.120 0.000 0.000 0.311 57 V C 0.067 176.281 176.094 0.201 0.000 1.073 57 V CA -1.589 60.853 62.300 0.236 0.000 0.921 57 V CB 1.278 33.170 31.823 0.115 0.000 1.009 57 V HN 0.721 nan 8.190 nan 0.000 0.426 58 A N 2.408 125.386 122.820 0.262 0.000 2.608 58 A HA 0.377 4.697 4.320 0.000 0.000 0.239 58 A C 0.693 178.398 177.584 0.201 0.000 1.018 58 A CA 1.067 53.251 52.037 0.244 0.000 0.766 58 A CB -1.088 18.053 19.000 0.235 0.000 0.928 58 A HN 1.952 nan 8.150 nan 0.000 0.512 59 D N 2.555 123.108 120.400 0.254 0.000 2.443 59 D HA 0.321 4.961 4.640 0.000 0.000 0.239 59 D C 1.539 177.805 176.300 -0.057 0.000 1.136 59 D CA 0.257 54.269 54.000 0.020 0.000 0.879 59 D CB 0.388 41.068 40.800 -0.200 0.000 1.195 59 D HN 0.808 nan 8.370 nan 0.000 0.443 60 Q N 1.136 120.886 119.800 -0.082 0.000 2.103 60 Q HA -0.300 4.040 4.340 0.000 0.000 0.213 60 Q C 2.224 178.165 176.000 -0.098 0.000 1.008 60 Q CA 3.238 59.002 55.803 -0.065 0.000 0.879 60 Q CB -1.771 26.927 28.738 -0.068 0.000 0.946 60 Q HN 0.837 nan 8.270 nan 0.000 0.413 61 S N -0.249 115.308 115.700 -0.238 0.000 2.442 61 S HA -0.043 4.427 4.470 0.000 0.000 0.236 61 S C 1.839 176.357 174.600 -0.137 0.000 1.007 61 S CA 1.036 59.090 58.200 -0.244 0.000 0.965 61 S CB -0.850 62.128 63.200 -0.369 0.000 0.773 61 S HN 0.430 nan 8.310 nan 0.000 0.504 62 F N 1.612 121.570 119.950 0.013 0.000 2.615 62 F HA 0.214 4.741 4.527 0.000 0.000 0.297 62 F C 1.489 177.300 175.800 0.018 0.000 1.124 62 F CA -0.432 57.576 58.000 0.013 0.000 1.451 62 F CB 0.061 39.069 39.000 0.013 0.000 1.103 62 F HN -0.077 nan 8.300 nan 0.000 0.569 63 R N 1.613 122.218 120.500 0.176 0.000 2.449 63 R HA 0.253 4.593 4.340 0.000 0.000 0.296 63 R C -0.455 175.907 176.300 0.104 0.000 1.047 63 R CA -0.002 56.174 56.100 0.126 0.000 1.018 63 R CB 1.286 31.645 30.300 0.098 0.000 0.962 63 R HN -0.001 nan 8.270 nan 0.000 0.428 64 V N 1.337 121.314 119.914 0.107 0.000 2.808 64 V HA 0.758 4.878 4.120 0.000 0.000 0.308 64 V C -0.500 175.668 176.094 0.123 0.000 1.099 64 V CA -0.451 61.896 62.300 0.079 0.000 0.920 64 V CB 2.148 33.993 31.823 0.036 0.000 1.014 64 V HN 0.852 nan 8.190 nan 0.000 0.425 65 G N 3.647 112.477 108.800 0.050 0.000 2.432 65 G HA2 0.596 4.557 3.960 0.000 0.000 0.331 65 G HA3 0.596 4.557 3.960 0.000 0.000 0.331 65 G C 0.086 174.949 174.900 -0.061 0.000 1.170 65 G CA -0.198 44.876 45.100 -0.043 0.000 0.943 65 G HN 1.671 nan 8.290 nan 0.000 0.483 66 C N 0.599 119.843 119.300 -0.094 0.000 2.700 66 C HA 0.582 5.042 4.460 0.000 0.000 0.397 66 C C 1.496 176.458 174.990 -0.047 0.000 1.301 66 C CA 0.027 59.012 59.018 -0.056 0.000 2.219 66 C CB 0.799 28.512 27.740 -0.044 0.000 2.699 66 C HN 0.854 nan 8.230 nan 0.000 0.669 67 S N -0.426 115.257 115.700 -0.029 0.000 2.588 67 S HA 0.213 4.683 4.470 0.000 0.000 0.245 67 S C 0.202 174.792 174.600 -0.018 0.000 1.021 67 S CA -0.458 57.729 58.200 -0.023 0.000 1.006 67 S CB -1.169 62.021 63.200 -0.016 0.000 0.830 67 S HN 0.885 nan 8.310 nan 0.000 0.468 68 C N 2.282 121.570 119.300 -0.019 0.000 2.563 68 C HA 0.391 4.851 4.460 0.000 0.000 0.411 68 C C 2.260 177.243 174.990 -0.011 0.000 1.386 68 C CA 0.330 59.341 59.018 -0.011 0.000 1.703 68 C CB -0.686 27.049 27.740 -0.009 0.000 2.596 68 C HN 0.792 nan 8.230 nan 0.000 0.605 69 A N 3.132 125.948 122.820 -0.007 0.000 1.865 69 A HA 0.246 4.567 4.320 0.000 0.000 0.217 69 A C 1.260 178.840 177.584 -0.006 0.000 1.191 69 A CA 2.142 54.175 52.037 -0.007 0.000 0.623 69 A CB -0.618 nan 19.000 nan 0.000 0.826 69 A HN 1.194 nan 8.150 nan 0.000 0.444 70 S N -1.437 114.262 115.700 -0.002 0.000 2.570 70 S HA 0.513 4.984 4.470 0.000 0.000 0.286 70 S C 0.039 174.635 174.600 -0.006 0.000 1.099 70 S CA -0.130 58.069 58.200 -0.003 0.000 0.913 70 S CB 0.850 64.052 63.200 0.003 0.000 1.085 70 S HN 0.051 nan 8.310 nan 0.000 0.480 71 D N 1.453 121.845 120.400 -0.013 0.000 2.322 71 D HA 0.016 4.657 4.640 0.000 0.000 0.210 71 D C 1.993 178.268 176.300 -0.041 0.000 0.983 71 D CA 1.835 55.821 54.000 -0.025 0.000 0.902 71 D CB -0.097 40.691 40.800 -0.019 0.000 0.905 71 D HN 0.846 nan 8.370 nan 0.000 0.483 72 E N 0.538 120.727 120.200 -0.019 0.000 2.112 72 E HA -0.033 4.317 4.350 0.000 0.000 0.190 72 E C 2.071 178.681 176.600 0.017 0.000 0.979 72 E CA 1.449 57.839 56.400 -0.017 0.000 0.814 72 E CB -1.225 28.497 29.700 0.036 0.000 0.762 72 E HN 0.512 nan 8.360 nan 0.000 0.460 73 E N -0.236 120.005 120.200 0.069 0.000 2.204 73 E HA -0.116 4.234 4.350 0.000 0.000 0.195 73 E C 2.119 178.770 176.600 0.084 0.000 0.990 73 E CA 1.052 57.550 56.400 0.163 0.000 0.821 73 E CB -1.552 nan 29.700 nan 0.000 0.750 73 E HN 0.683 nan 8.360 nan 0.000 0.477 74 C N 0.820 120.094 119.300 -0.043 0.000 2.409 74 C HA -0.070 4.390 4.460 0.000 0.000 0.288 74 C C 2.567 177.415 174.990 -0.236 0.000 1.395 74 C CA 1.287 60.251 59.018 -0.089 0.000 1.792 74 C CB -1.287 26.408 27.740 -0.074 0.000 1.847 74 C HN 0.820 nan 8.230 nan 0.000 0.534 75 M N -2.482 116.801 119.600 -0.530 0.000 2.494 75 M HA 0.256 4.736 4.480 0.000 0.000 0.232 75 M C -0.313 175.559 176.300 -0.713 0.000 1.137 75 M CA 0.602 55.271 55.300 -1.052 0.000 1.012 75 M CB -0.392 31.073 32.600 -1.892 0.000 1.567 75 M HN 0.228 nan 8.290 nan 0.000 0.486 76 Y N 0.552 120.759 120.300 -0.156 0.000 2.567 76 Y HA 0.314 4.864 4.550 0.000 0.000 0.333 76 Y C 1.691 177.581 175.900 -0.018 0.000 1.106 76 Y CA -0.635 57.430 58.100 -0.058 0.000 1.157 76 Y CB 1.370 39.798 38.460 -0.054 0.000 1.277 76 Y HN 0.188 nan 8.280 nan 0.000 0.490 77 S N -1.941 113.873 115.700 0.191 0.000 2.493 77 S HA -0.207 4.263 4.470 0.000 0.000 0.243 77 S C 1.510 176.155 174.600 0.076 0.000 0.991 77 S CA 1.539 59.802 58.200 0.105 0.000 0.957 77 S CB -0.961 62.290 63.200 0.085 0.000 0.756 77 S HN 0.896 nan 8.310 nan 0.000 0.521 78 T N -1.769 112.838 114.554 0.089 0.000 3.081 78 T HA 0.128 4.478 4.350 0.000 0.000 0.255 78 T C 0.908 175.633 174.700 0.043 0.000 1.113 78 T CA 0.159 62.288 62.100 0.049 0.000 1.082 78 T CB -1.046 67.838 68.868 0.027 0.000 0.939 78 T HN 0.492 nan 8.240 nan 0.000 0.506 79 C N 2.567 121.901 119.300 0.057 0.000 2.648 79 C HA 0.283 4.743 4.460 0.000 0.000 0.419 79 C C 2.033 177.042 174.990 0.033 0.000 1.352 79 C CA -0.179 58.861 59.018 0.038 0.000 1.816 79 C CB -0.173 27.589 27.740 0.037 0.000 2.598 79 C HN 0.669 nan 8.230 nan 0.000 0.598 80 Q N 2.541 122.349 119.800 0.012 0.000 2.135 80 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 80 Q C 2.237 178.239 176.000 0.004 0.000 0.981 80 Q CA 2.563 58.364 55.803 -0.004 0.000 0.856 80 Q CB -0.217 28.503 28.738 -0.030 0.000 0.902 80 Q HN 0.975 nan 8.270 nan 0.000 0.425 81 C N -0.510 118.813 119.300 0.039 0.000 2.411 81 C HA -0.112 4.348 4.460 0.000 0.000 0.279 81 C C 1.709 176.856 174.990 0.262 0.000 1.288 81 C CA 0.425 59.536 59.018 0.155 0.000 1.764 81 C CB -0.813 27.048 27.740 0.202 0.000 1.974 81 C HN 0.400 nan 8.230 nan 0.000 0.498 82 L N 1.577 122.882 121.223 0.137 0.000 2.629 82 L HA 0.095 4.435 4.340 0.000 0.000 0.230 82 L C 1.770 178.630 176.870 -0.017 0.000 1.151 82 L CA 0.860 55.741 54.840 0.069 0.000 0.924 82 L CB -0.731 41.381 42.059 0.089 0.000 1.137 82 L HN 0.361 nan 8.230 nan 0.000 0.457 83 D N -0.429 119.988 120.400 0.028 0.000 2.403 83 D HA -0.201 4.439 4.640 0.000 0.000 0.227 83 D C 1.289 177.544 176.300 -0.074 0.000 0.995 83 D CA 1.014 55.015 54.000 0.001 0.000 0.928 83 D CB 0.119 40.939 40.800 0.033 0.000 0.887 83 D HN 0.429 nan 8.370 nan 0.000 0.529 84 E N -0.888 119.158 120.200 -0.256 0.000 2.473 84 E HA 0.130 4.480 4.350 0.000 0.000 0.204 84 E C 0.507 176.897 176.600 -0.349 0.000 0.994 84 E CA -0.134 56.029 56.400 -0.395 0.000 0.945 84 E CB 0.372 29.610 29.700 -0.770 0.000 0.990 84 E HN 0.513 nan 8.360 nan 0.000 0.493 85 M N -0.320 119.102 119.600 -0.296 0.000 2.363 85 M HA 0.636 5.116 4.480 0.000 0.000 0.343 85 M C 0.020 176.295 176.300 -0.041 0.000 1.165 85 M CA -0.697 54.542 55.300 -0.101 0.000 1.046 85 M CB 1.557 34.154 32.600 -0.006 0.000 1.648 85 M HN -0.271 nan 8.290 nan 0.000 0.452 86 A N 2.656 125.469 122.820 -0.012 0.000 2.366 86 A HA 0.741 5.062 4.320 0.000 0.000 0.250 86 A C -2.161 175.425 177.584 0.004 0.000 1.099 86 A CA -0.969 51.066 52.037 -0.004 0.000 0.794 86 A CB -0.841 18.159 19.000 -0.000 0.000 1.056 86 A HN 0.789 nan 8.150 nan 0.000 0.499 87 P HA 0.643 nan 4.420 nan 0.000 0.284 87 P C -0.378 176.930 177.300 0.014 0.000 1.292 87 P CA 0.290 63.400 63.100 0.017 0.000 0.800 87 P CB 0.537 32.249 31.700 0.021 0.000 1.188 101 R N 1.320 121.900 120.500 0.133 0.000 2.254 101 R HA 0.517 4.857 4.340 0.000 0.000 0.193 101 R C 1.112 177.525 176.300 0.188 0.000 0.929 101 R CA 0.963 57.144 56.100 0.135 0.000 1.038 101 R CB -0.855 29.503 30.300 0.096 0.000 1.009 101 R HN 1.321 nan 8.270 nan 0.000 0.512 102 F N -1.102 118.798 119.950 -0.082 0.000 2.586 102 F HA 0.382 4.909 4.527 0.000 0.000 0.335 102 F C 1.485 177.158 175.800 -0.212 0.000 1.210 102 F CA -0.408 57.534 58.000 -0.097 0.000 1.359 102 F CB 0.821 39.803 39.000 -0.031 0.000 1.142 102 F HN 0.059 nan 8.300 nan 0.000 0.606 103 A N 1.976 124.459 122.820 -0.562 0.000 2.209 103 A HA 0.097 4.417 4.320 0.000 0.000 0.212 103 A C -0.110 176.723 177.584 -1.252 0.000 1.158 103 A CA 0.236 51.733 52.037 -0.900 0.000 0.742 103 A CB -1.034 17.418 19.000 -0.913 0.000 0.790 103 A HN 0.742 nan 8.150 nan 0.000 0.472 104 Y N -2.362 117.229 120.300 -1.182 0.000 2.457 104 Y HA 0.502 5.052 4.550 0.000 0.000 0.333 104 Y C 0.025 175.291 175.900 -1.055 0.000 1.119 104 Y CA -1.112 56.403 58.100 -0.975 0.000 1.143 104 Y CB 0.607 38.706 38.460 -0.601 0.000 1.230 104 Y HN 0.177 nan 8.280 nan 0.000 0.469 105 Y N 0.838 121.009 120.300 -0.215 0.000 2.480 105 Y HA -0.051 4.499 4.550 0.000 0.000 0.338 105 Y C 1.607 177.558 175.900 0.085 0.000 1.220 105 Y CA 0.356 58.406 58.100 -0.083 0.000 1.430 105 Y CB 0.960 39.408 38.460 -0.019 0.000 1.311 105 Y HN 0.785 nan 8.280 nan 0.000 0.575 106 S N 1.454 117.379 115.700 0.374 0.000 2.343 106 S HA -0.035 4.435 4.470 0.000 0.000 0.212 106 S C 0.763 175.492 174.600 0.214 0.000 1.033 106 S CA 1.139 59.539 58.200 0.334 0.000 1.004 106 S CB -0.613 62.732 63.200 0.242 0.000 0.977 106 S HN 0.769 nan 8.310 nan 0.000 0.427 107 Q N 0.216 120.107 119.800 0.152 0.000 3.252 107 Q HA 0.657 4.997 4.340 0.000 0.000 0.324 107 Q C 0.579 176.609 176.000 0.050 0.000 0.963 107 Q CA -0.439 55.419 55.803 0.093 0.000 0.820 107 Q CB -0.370 28.410 28.738 0.070 0.000 1.497 107 Q HN 1.756 nan 8.270 nan 0.000 0.484 108 G N -1.364 107.450 108.800 0.023 0.000 2.584 108 G HA2 0.269 4.229 3.960 0.000 0.000 0.229 108 G HA3 0.269 4.229 3.960 0.000 0.000 0.229 108 G C 1.220 176.109 174.900 -0.017 0.000 1.320 108 G CA 1.697 46.790 45.100 -0.013 0.000 0.891 108 G HN 2.057 nan 8.290 nan 0.000 0.573 109 A N -0.513 122.277 122.820 -0.049 0.000 1.929 109 A HA 0.211 4.531 4.320 0.000 0.000 0.216 109 A C 1.881 179.448 177.584 -0.029 0.000 1.176 109 A CA 2.163 54.178 52.037 -0.037 0.000 0.628 109 A CB -0.264 18.707 19.000 -0.048 0.000 0.816 109 A HN 0.759 nan 8.150 nan 0.000 0.444 110 K N 0.565 120.917 120.400 -0.080 0.000 2.500 110 K HA 0.251 4.571 4.320 0.000 0.000 0.206 110 K C 0.308 176.988 176.600 0.134 0.000 1.034 110 K CA 0.289 56.571 56.287 -0.009 0.000 1.179 110 K CB -0.046 32.364 32.500 -0.149 0.000 0.884 110 K HN 0.312 nan 8.250 nan 0.000 0.493 111 K N 1.193 121.654 120.400 0.102 0.000 2.451 111 K HA 0.238 4.559 4.320 0.000 0.000 0.280 111 K C 1.100 177.784 176.600 0.141 0.000 1.020 111 K CA 0.467 56.845 56.287 0.153 0.000 1.008 111 K CB -0.582 31.982 32.500 0.107 0.000 0.917 111 K HN 0.494 nan 8.250 nan 0.000 0.478 112 G N 0.150 109.041 108.800 0.151 0.000 2.176 112 G HA2 -0.138 3.822 3.960 0.000 0.000 0.253 112 G HA3 -0.138 3.822 3.960 0.000 0.000 0.253 112 G C -0.070 174.893 174.900 0.106 0.000 0.979 112 G CA 0.271 45.409 45.100 0.063 0.000 0.641 112 G HN 0.697 nan 8.290 nan 0.000 0.530 113 L N 0.537 121.892 121.223 0.220 0.000 2.344 113 L HA 0.631 4.972 4.340 0.000 0.000 0.272 113 L C 1.048 178.052 176.870 0.225 0.000 1.035 113 L CA -0.937 54.068 54.840 0.275 0.000 0.807 113 L CB 1.436 43.651 42.059 0.261 0.000 1.237 113 L HN 0.168 nan 8.230 nan 0.000 0.442 114 L N 2.806 124.119 121.223 0.150 0.000 2.525 114 L HA 0.070 4.410 4.340 0.000 0.000 0.278 114 L C 0.579 177.200 176.870 -0.415 0.000 1.218 114 L CA 0.079 54.737 54.840 -0.303 0.000 0.878 114 L CB 0.132 41.801 42.059 -0.650 0.000 1.127 114 L HN 0.623 nan 8.230 nan 0.000 0.492 115 R N 2.779 122.838 120.500 -0.735 0.000 2.594 115 R HA -0.004 4.336 4.340 0.000 0.000 0.272 115 R C 0.531 176.607 176.300 -0.374 0.000 1.074 115 R CA -0.768 54.801 56.100 -0.885 0.000 1.105 115 R CB 0.553 30.291 30.300 -0.936 0.000 1.008 115 R HN 0.570 nan 8.270 nan 0.000 0.472 116 D N 2.103 122.436 120.400 -0.112 0.000 2.263 116 D HA -0.144 4.497 4.640 0.000 0.000 0.208 116 D C 2.196 178.455 176.300 -0.067 0.000 0.971 116 D CA 1.274 55.264 54.000 -0.015 0.000 0.867 116 D CB 0.041 40.895 40.800 0.089 0.000 0.929 116 D HN 0.610 nan 8.370 nan 0.000 0.492 117 R N 0.833 121.258 120.500 -0.126 0.000 2.070 117 R HA -0.070 4.270 4.340 0.000 0.000 0.233 117 R C 2.491 178.714 176.300 -0.129 0.000 1.137 117 R CA 1.497 57.531 56.100 -0.111 0.000 0.945 117 R CB -1.402 28.818 30.300 -0.134 0.000 0.845 117 R HN 0.206 nan 8.270 nan 0.000 0.430 118 V N 1.093 120.870 119.914 -0.228 0.000 2.307 118 V HA -0.161 3.959 4.120 0.000 0.000 0.245 118 V C 2.687 178.707 176.094 -0.122 0.000 1.045 118 V CA 1.767 63.925 62.300 -0.237 0.000 1.024 118 V CB -0.621 30.922 31.823 -0.467 0.000 0.651 118 V HN 0.475 nan 8.190 nan 0.000 0.449 119 L N 0.132 121.239 121.223 -0.193 0.000 2.051 119 L HA -0.323 4.018 4.340 0.000 0.000 0.214 119 L C 2.972 179.920 176.870 0.131 0.000 1.076 119 L CA 2.503 57.349 54.840 0.010 0.000 0.758 119 L CB -0.739 41.300 42.059 -0.033 0.000 0.890 119 L HN 0.560 nan 8.230 nan 0.000 0.433 120 Q N -1.079 118.745 119.800 0.039 0.000 2.250 120 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 120 Q C 2.304 178.318 176.000 0.023 0.000 0.941 120 Q CA 1.274 57.098 55.803 0.035 0.000 0.872 120 Q CB -0.534 28.213 28.738 0.015 0.000 0.965 120 Q HN 0.645 nan 8.270 nan 0.000 0.480 121 S N -1.376 114.331 115.700 0.012 0.000 2.439 121 S HA -0.079 4.391 4.470 0.000 0.000 0.224 121 S C 1.076 175.678 174.600 0.004 0.000 1.029 121 S CA 0.998 59.195 58.200 -0.004 0.000 0.946 121 S CB 0.205 63.390 63.200 -0.025 0.000 0.797 121 S HN 0.565 nan 8.310 nan 0.000 0.504 122 Q N 1.041 120.887 119.800 0.077 0.000 2.489 122 Q HA -0.166 4.174 4.340 0.000 0.000 0.259 122 Q C -0.160 175.842 176.000 0.003 0.000 0.934 122 Q CA 1.253 57.107 55.803 0.085 0.000 1.131 122 Q CB -1.981 26.697 28.738 -0.099 0.000 1.472 122 Q HN 1.025 nan 8.270 nan 0.000 0.560 123 E N 0.949 121.142 120.200 -0.012 0.000 2.410 123 E HA 0.400 4.751 4.350 0.000 0.000 0.255 123 E C -2.010 174.533 176.600 -0.095 0.000 1.194 123 E CA -1.471 54.890 56.400 -0.066 0.000 0.955 123 E CB 0.444 30.121 29.700 -0.038 0.000 0.988 123 E HN -0.022 nan 8.360 nan 0.000 0.461 124 P HA 0.191 nan 4.420 nan 0.000 0.274 124 P C -0.484 176.669 177.300 -0.245 0.000 1.237 124 P CA -0.134 62.804 63.100 -0.269 0.000 0.793 124 P CB 0.627 32.084 31.700 -0.405 0.000 0.977 125 I N 1.908 122.317 120.570 -0.268 0.000 2.330 125 I HA 0.224 4.394 4.170 0.000 0.000 0.289 125 I C -0.218 175.766 176.117 -0.222 0.000 1.001 125 I CA -0.783 60.387 61.300 -0.218 0.000 1.193 125 I CB 0.484 38.361 38.000 -0.205 0.000 1.345 125 I HN 0.248 nan 8.210 nan 0.000 0.461 126 Y N 5.573 125.892 120.300 0.031 0.000 2.454 126 Y HA 0.328 4.878 4.550 0.000 0.000 0.345 126 Y C 0.542 176.544 175.900 0.170 0.000 0.970 126 Y CA -0.296 57.870 58.100 0.109 0.000 1.204 126 Y CB 0.605 39.127 38.460 0.103 0.000 1.122 126 Y HN 0.521 nan 8.280 nan 0.000 0.514 127 E N 1.454 121.838 120.200 0.308 0.000 2.243 127 E HA 0.424 4.774 4.350 0.000 0.000 0.260 127 E C -0.640 176.183 176.600 0.372 0.000 0.985 127 E CA -0.869 55.716 56.400 0.307 0.000 0.858 127 E CB 1.609 31.453 29.700 0.239 0.000 1.210 127 E HN 0.531 nan 8.360 nan 0.000 0.411 128 C N 1.337 120.784 119.300 0.244 0.000 2.553 128 C HA 0.381 4.841 4.460 0.000 0.000 0.345 128 C C 0.190 175.260 174.990 0.133 0.000 1.369 128 C CA -0.110 58.959 59.018 0.084 0.000 2.447 128 C CB -0.293 27.436 27.740 -0.017 0.000 2.358 128 C HN 0.764 nan 8.230 nan 0.000 0.676 129 H N -1.590 117.515 119.070 0.058 0.000 2.888 129 H HA 0.224 4.780 4.556 0.000 0.000 0.267 129 H C -1.562 173.788 175.328 0.036 0.000 1.482 129 H CA -0.725 55.352 56.048 0.049 0.000 1.165 129 H CB -0.181 29.619 29.762 0.063 0.000 1.866 129 H HN 0.411 nan 8.280 nan 0.000 0.599 130 Q N 0.694 120.598 119.800 0.173 0.000 2.239 130 Q HA 0.297 4.637 4.340 0.000 0.000 0.286 130 Q C 1.093 177.148 176.000 0.092 0.000 1.102 130 Q CA 1.658 57.520 55.803 0.097 0.000 0.936 130 Q CB 0.333 29.136 28.738 0.107 0.000 1.127 130 Q HN 1.025 nan 8.270 nan 0.000 0.380 131 G N 1.280 110.080 108.800 0.001 0.000 2.617 131 G HA2 -0.223 3.737 3.960 0.000 0.000 0.197 131 G HA3 -0.223 3.737 3.960 0.000 0.000 0.197 131 G C 0.276 175.127 174.900 -0.082 0.000 1.017 131 G CA -0.248 44.846 45.100 -0.010 0.000 0.713 131 G HN 0.625 nan 8.290 nan 0.000 0.481 132 C N 2.074 121.260 119.300 -0.190 0.000 2.679 132 C HA 0.541 5.001 4.460 0.000 0.000 0.417 132 C C 2.280 177.216 174.990 -0.090 0.000 1.302 132 C CA 0.739 59.652 59.018 -0.175 0.000 1.973 132 C CB 0.862 28.455 27.740 -0.244 0.000 2.715 132 C HN 0.972 nan 8.230 nan 0.000 0.628 133 A N 1.292 124.073 122.820 -0.066 0.000 2.235 133 A HA 0.126 4.446 4.320 0.000 0.000 0.208 133 A C 0.998 178.560 177.584 -0.036 0.000 1.172 133 A CA 0.538 52.551 52.037 -0.041 0.000 0.786 133 A CB -0.698 18.284 19.000 -0.031 0.000 0.804 133 A HN 1.010 nan 8.150 nan 0.000 0.479 134 C N -2.775 116.498 119.300 -0.045 0.000 2.345 134 C HA 0.866 5.326 4.460 0.000 0.000 0.369 134 C C 0.926 175.898 174.990 -0.030 0.000 1.273 134 C CA -0.491 58.506 59.018 -0.034 0.000 2.310 134 C CB 0.464 28.182 27.740 -0.037 0.000 2.219 134 C HN 0.648 nan 8.230 nan 0.000 0.587 135 S N -0.349 115.339 115.700 -0.021 0.000 2.713 135 S HA 0.623 5.093 4.470 0.000 0.000 0.283 135 S C 1.252 175.844 174.600 -0.013 0.000 1.161 135 S CA -0.003 58.188 58.200 -0.015 0.000 0.999 135 S CB 0.309 nan 63.200 nan 0.000 1.039 135 S HN 1.501 nan 8.310 nan 0.000 0.548 136 K N -0.367 120.028 120.400 -0.009 0.000 2.228 136 K HA -0.021 4.299 4.320 0.000 0.000 0.205 136 K C 1.555 178.151 176.600 -0.007 0.000 1.045 136 K CA 2.431 58.715 56.287 -0.006 0.000 0.931 136 K CB -2.035 30.464 32.500 -0.002 0.000 0.727 136 K HN 1.005 nan 8.250 nan 0.000 0.458 137 D N -0.641 119.755 120.400 -0.007 0.000 2.363 137 D HA 0.123 4.763 4.640 0.000 0.000 0.226 137 D C 0.927 177.224 176.300 -0.006 0.000 1.020 137 D CA 0.567 54.564 54.000 -0.006 0.000 0.892 137 D CB -1.341 39.457 40.800 -0.004 0.000 0.900 137 D HN 0.707 nan 8.370 nan 0.000 0.531 138 C N 1.930 121.226 119.300 -0.007 0.000 2.523 138 C HA 0.162 4.622 4.460 0.000 0.000 0.406 138 C C -0.493 174.504 174.990 0.012 0.000 1.449 138 C CA -0.785 58.230 59.018 -0.004 0.000 1.588 138 C CB 0.711 28.447 27.740 -0.005 0.000 2.514 138 C HN 0.366 nan 8.230 nan 0.000 0.606 139 P HA -0.106 nan 4.420 nan 0.000 0.226 139 P C 0.365 177.788 177.300 0.205 0.000 1.146 139 P CA 1.394 64.553 63.100 0.098 0.000 0.773 139 P CB -0.131 31.633 31.700 0.106 0.000 0.772 140 N N -0.077 118.734 118.700 0.185 0.000 2.458 140 N HA 0.116 4.856 4.740 0.000 0.000 0.274 140 N C 0.385 176.004 175.510 0.182 0.000 1.242 140 N CA -0.184 53.058 53.050 0.320 0.000 0.904 140 N CB -0.165 38.520 38.487 0.330 0.000 1.206 140 N HN -0.093 nan 8.380 nan 0.000 0.510 141 R N -0.557 119.971 120.500 0.047 0.000 2.616 141 R HA 0.095 4.435 4.340 0.000 0.000 0.427 141 R C 1.410 177.652 176.300 -0.097 0.000 1.030 141 R CA 0.073 56.178 56.100 0.008 0.000 1.133 141 R CB 0.396 30.699 30.300 0.006 0.000 1.444 141 R HN 0.130 nan 8.270 nan 0.000 0.578 142 V N -1.424 118.347 119.914 -0.237 0.000 2.295 142 V HA -0.185 3.935 4.120 0.000 0.000 0.246 142 V C 1.710 177.554 176.094 -0.416 0.000 1.049 142 V CA 1.816 63.906 62.300 -0.349 0.000 1.024 142 V CB -0.235 31.196 31.823 -0.653 0.000 0.648 142 V HN 0.084 nan 8.190 nan 0.000 0.447 143 V N 0.726 120.344 119.914 -0.492 0.000 2.343 143 V HA -0.249 3.871 4.120 0.000 0.000 0.247 143 V C 2.779 178.596 176.094 -0.462 0.000 1.051 143 V CA 2.539 64.278 62.300 -0.934 0.000 1.036 143 V CB -0.805 30.702 31.823 -0.527 0.000 0.654 143 V HN 0.793 nan 8.190 nan 0.000 0.451 144 E N 0.154 120.241 120.200 -0.189 0.000 2.153 144 E HA -0.273 4.077 4.350 0.000 0.000 0.194 144 E C 2.338 178.916 176.600 -0.037 0.000 0.988 144 E CA 1.185 57.550 56.400 -0.060 0.000 0.811 144 E CB -0.046 29.657 29.700 0.006 0.000 0.746 144 E HN 0.441 nan 8.360 nan 0.000 0.466 145 R N -0.253 120.211 120.500 -0.061 0.000 2.237 145 R HA -0.012 4.328 4.340 0.000 0.000 0.219 145 R C 0.672 176.996 176.300 0.040 0.000 1.080 145 R CA 0.778 56.870 56.100 -0.013 0.000 0.995 145 R CB -0.050 30.233 30.300 -0.027 0.000 0.875 145 R HN 0.324 nan 8.270 nan 0.000 0.462 146 G N -0.004 108.849 108.800 0.088 0.000 2.710 146 G HA2 -0.300 3.661 3.960 0.000 0.000 0.668 146 G HA3 -0.300 3.661 3.960 0.000 0.000 0.668 146 G C -1.173 173.922 174.900 0.324 0.000 1.320 146 G CA -0.322 44.911 45.100 0.222 0.000 0.860 146 G HN 0.383 nan 8.290 nan 0.000 0.538 147 R N -0.136 120.471 120.500 0.180 0.000 2.484 147 R HA 0.403 4.743 4.340 0.000 0.000 0.293 147 R C 1.599 177.905 176.300 0.010 0.000 1.023 147 R CA 1.034 57.131 56.100 -0.005 0.000 1.037 147 R CB 0.060 30.320 30.300 -0.066 0.000 0.951 147 R HN 1.006 nan 8.270 nan 0.000 0.418 148 T N 0.350 114.898 114.554 -0.011 0.000 3.129 148 T HA 0.223 4.573 4.350 0.000 0.000 0.267 148 T C 0.020 174.705 174.700 -0.025 0.000 1.018 148 T CA -0.468 61.631 62.100 -0.001 0.000 0.903 148 T CB 0.521 69.402 68.868 0.021 0.000 1.067 148 T HN 0.211 nan 8.240 nan 0.000 0.549 149 V N 3.455 123.338 119.914 -0.051 0.000 2.735 149 V HA 0.586 4.706 4.120 0.000 0.000 0.310 149 V C -2.462 173.606 176.094 -0.044 0.000 1.061 149 V CA -2.410 59.862 62.300 -0.048 0.000 0.913 149 V CB 2.859 34.644 31.823 -0.065 0.000 1.005 149 V HN 0.185 nan 8.190 nan 0.000 0.428 150 P HA 0.382 nan 4.420 nan 0.000 0.274 150 P C -1.303 175.984 177.300 -0.022 0.000 1.231 150 P CA -0.168 62.914 63.100 -0.029 0.000 0.790 150 P CB 1.257 32.943 31.700 -0.024 0.000 0.951 151 L N 1.007 122.220 121.223 -0.018 0.000 2.371 151 L HA 0.495 4.835 4.340 0.000 0.000 0.262 151 L C 0.073 176.953 176.870 0.017 0.000 1.006 151 L CA -0.749 54.097 54.840 0.010 0.000 0.818 151 L CB 2.607 44.680 42.059 0.024 0.000 1.354 151 L HN 0.364 nan 8.230 nan 0.000 0.415 152 Q N 2.251 122.088 119.800 0.062 0.000 2.310 152 Q HA 0.533 4.873 4.340 0.000 0.000 0.270 152 Q C -1.499 174.606 176.000 0.174 0.000 1.025 152 Q CA -0.604 55.249 55.803 0.083 0.000 0.772 152 Q CB 2.075 30.859 28.738 0.077 0.000 1.253 152 Q HN 0.555 nan 8.270 nan 0.000 0.450 153 I N 5.603 126.229 120.570 0.093 0.000 2.371 153 I HA 0.331 4.501 4.170 0.000 0.000 0.290 153 I C -0.349 175.928 176.117 0.266 0.000 1.028 153 I CA -0.435 60.910 61.300 0.074 0.000 1.345 153 I CB 0.385 38.197 38.000 -0.313 0.000 1.407 153 I HN 0.510 nan 8.210 nan 0.000 0.501 154 F N 4.702 124.782 119.950 0.216 0.000 2.613 154 F HA 0.736 5.263 4.527 0.000 0.000 0.314 154 F C -0.587 175.400 175.800 0.312 0.000 1.075 154 F CA -1.431 56.730 58.000 0.267 0.000 0.945 154 F CB 1.102 40.183 39.000 0.135 0.000 1.310 154 F HN 0.188 nan 8.300 nan 0.000 0.467 155 R N 2.407 122.954 120.500 0.079 0.000 2.216 155 R HA 0.360 4.700 4.340 0.000 0.000 0.332 155 R C -0.125 176.049 176.300 -0.210 0.000 1.056 155 R CA 0.015 55.878 56.100 -0.394 0.000 0.901 155 R CB 0.402 30.393 30.300 -0.516 0.000 1.039 155 R HN 0.964 nan 8.270 nan 0.000 0.456 156 T N 0.969 115.292 114.554 -0.385 0.000 2.766 156 T HA 0.218 4.568 4.350 0.000 0.000 0.295 156 T C 1.636 176.298 174.700 -0.065 0.000 1.024 156 T CA 0.068 62.104 62.100 -0.107 0.000 1.018 156 T CB 0.861 69.640 68.868 -0.149 0.000 1.002 156 T HN 0.591 nan 8.240 nan 0.000 0.532 157 K N 0.782 121.189 120.400 0.012 0.000 2.032 157 K HA -0.106 4.214 4.320 0.000 0.000 0.209 157 K C 1.373 177.939 176.600 -0.057 0.000 1.048 157 K CA 2.018 58.297 56.287 -0.013 0.000 0.927 157 K CB -1.047 31.460 32.500 0.011 0.000 0.712 157 K HN 1.015 nan 8.250 nan 0.000 0.441 158 D N -2.833 117.529 120.400 -0.063 0.000 2.704 158 D HA 0.104 4.745 4.640 0.000 0.000 0.291 158 D C 0.272 176.521 176.300 -0.086 0.000 1.610 158 D CA -0.377 53.578 54.000 -0.075 0.000 0.807 158 D CB -0.243 40.527 40.800 -0.049 0.000 1.233 158 D HN 0.488 nan 8.370 nan 0.000 0.445 159 R N 0.553 120.989 120.500 -0.107 0.000 2.600 159 R HA 0.551 4.891 4.340 0.000 0.000 0.392 159 R C 0.842 177.056 176.300 -0.142 0.000 1.032 159 R CA 0.011 56.049 56.100 -0.104 0.000 1.139 159 R CB 1.476 31.733 30.300 -0.072 0.000 1.400 159 R HN 0.190 nan 8.270 nan 0.000 0.566 160 G N 1.097 109.766 108.800 -0.218 0.000 2.615 160 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 160 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 160 G C -0.846 173.820 174.900 -0.390 0.000 1.339 160 G CA -0.664 44.254 45.100 -0.303 0.000 0.884 160 G HN 0.211 nan 8.290 nan 0.000 0.559 161 W N 0.357 121.573 121.300 -0.140 0.000 2.137 161 W HA 0.507 5.167 4.660 0.000 0.000 0.344 161 W C 0.979 177.327 176.519 -0.284 0.000 1.286 161 W CA 0.937 58.150 57.345 -0.220 0.000 1.240 161 W CB 0.934 30.335 29.460 -0.098 0.000 1.141 161 W HN 1.054 nan 8.180 nan 0.000 0.579 162 G N -0.375 108.269 108.800 -0.259 0.000 2.708 162 G HA2 0.661 4.621 3.960 0.000 0.000 0.289 162 G HA3 0.661 4.621 3.960 0.000 0.000 0.289 162 G C -2.145 172.733 174.900 -0.037 0.000 1.416 162 G CA -0.863 44.057 45.100 -0.299 0.000 0.829 162 G HN 0.320 nan 8.290 nan 0.000 0.480 163 V N 0.491 120.574 119.914 0.283 0.000 2.656 163 V HA 0.681 4.801 4.120 0.000 0.000 0.307 163 V C -0.251 176.108 176.094 0.442 0.000 1.051 163 V CA -0.766 61.770 62.300 0.392 0.000 0.893 163 V CB 1.630 33.628 31.823 0.292 0.000 0.999 163 V HN 1.070 nan 8.190 nan 0.000 0.426 164 K N 2.311 122.921 120.400 0.349 0.000 2.466 164 K HA 0.863 5.183 4.320 0.000 0.000 0.260 164 K C -1.387 175.260 176.600 0.078 0.000 1.011 164 K CA -0.723 55.653 56.287 0.149 0.000 0.871 164 K CB 2.185 34.650 32.500 -0.058 0.000 1.404 164 K HN 0.591 nan 8.250 nan 0.000 0.450 165 C N 2.041 121.359 119.300 0.029 0.000 2.498 165 C HA 0.513 4.973 4.460 0.000 0.000 0.316 165 C C -1.674 173.310 174.990 -0.010 0.000 1.209 165 C CA -1.957 57.069 59.018 0.012 0.000 1.518 165 C CB 1.255 29.002 27.740 0.010 0.000 2.147 165 C HN 0.833 nan 8.230 nan 0.000 0.483 166 P HA 0.006 nan 4.420 nan 0.000 0.233 166 P C 0.234 177.525 177.300 -0.015 0.000 1.167 166 P CA 1.082 64.171 63.100 -0.019 0.000 0.770 166 P CB -0.193 31.497 31.700 -0.017 0.000 0.837 167 V N -3.288 116.619 119.914 -0.011 0.000 3.019 167 V HA 0.501 4.622 4.120 0.000 0.000 0.317 167 V C -0.319 175.774 176.094 -0.003 0.000 1.094 167 V CA -1.629 60.666 62.300 -0.008 0.000 1.000 167 V CB 1.053 32.872 31.823 -0.007 0.000 1.060 167 V HN -0.210 nan 8.190 nan 0.000 0.443 168 N N 1.068 119.769 118.700 0.001 0.000 2.530 168 N HA 0.578 5.318 4.740 0.000 0.000 0.273 168 N C -0.864 174.654 175.510 0.012 0.000 1.173 168 N CA -0.199 52.855 53.050 0.008 0.000 0.967 168 N CB 1.062 39.554 38.487 0.009 0.000 1.109 168 N HN 0.667 nan 8.380 nan 0.000 0.453 169 I N 1.759 122.341 120.570 0.019 0.000 2.406 169 I HA 0.236 4.406 4.170 0.000 0.000 0.290 169 I C -0.202 175.941 176.117 0.043 0.000 0.999 169 I CA -0.723 60.592 61.300 0.026 0.000 1.124 169 I CB 1.429 39.442 38.000 0.022 0.000 1.289 169 I HN 0.335 nan 8.210 nan 0.000 0.441 170 K N 4.839 125.271 120.400 0.053 0.000 2.118 170 K HA 0.404 4.724 4.320 0.000 0.000 0.264 170 K C 0.006 176.662 176.600 0.093 0.000 1.000 170 K CA -0.793 55.534 56.287 0.066 0.000 0.929 170 K CB 0.785 33.323 32.500 0.064 0.000 1.021 170 K HN 0.430 nan 8.250 nan 0.000 0.463 171 R N 0.668 121.224 120.500 0.094 0.000 2.502 171 R HA 0.028 4.368 4.340 0.000 0.000 0.292 171 R C 0.458 176.845 176.300 0.145 0.000 0.998 171 R CA 1.379 57.548 56.100 0.115 0.000 1.056 171 R CB -0.311 30.046 30.300 0.094 0.000 0.939 171 R HN 0.857 nan 8.270 nan 0.000 0.411 172 G N 2.661 111.569 108.800 0.180 0.000 2.157 172 G HA2 -0.332 3.628 3.960 0.000 0.000 0.248 172 G HA3 -0.332 3.628 3.960 0.000 0.000 0.248 172 G C -0.112 175.011 174.900 0.372 0.000 0.979 172 G CA 0.389 45.610 45.100 0.202 0.000 0.650 172 G HN 0.689 nan 8.290 nan 0.000 0.529 173 Q N -0.185 119.795 119.800 0.301 0.000 2.267 173 Q HA 0.628 4.968 4.340 0.000 0.000 0.255 173 Q C -0.023 176.061 176.000 0.140 0.000 0.923 173 Q CA -1.046 54.896 55.803 0.232 0.000 0.925 173 Q CB 0.415 29.219 28.738 0.111 0.000 1.195 173 Q HN 0.443 nan 8.270 nan 0.000 0.417 174 F N 4.859 124.691 119.950 -0.198 0.000 2.456 174 F HA 0.232 4.760 4.527 0.000 0.000 0.358 174 F C -0.281 175.312 175.800 -0.345 0.000 1.095 174 F CA -0.162 57.405 58.000 -0.722 0.000 1.216 174 F CB 0.793 39.349 39.000 -0.740 0.000 1.125 174 F HN 0.488 nan 8.300 nan 0.000 0.549 175 V N 2.934 122.149 119.914 -1.165 0.000 2.721 175 V HA 0.220 4.340 4.120 0.000 0.000 0.236 175 V C -0.207 175.204 176.094 -1.137 0.000 1.116 175 V CA 0.823 62.626 62.300 -0.828 0.000 1.148 175 V CB -0.167 31.411 31.823 -0.408 0.000 0.886 175 V HN 0.808 nan 8.190 nan 0.000 0.490 176 D N -2.208 117.439 120.400 -1.255 0.000 2.764 176 D HA 0.343 4.983 4.640 0.000 0.000 0.293 176 D C -0.939 175.224 176.300 -0.228 0.000 1.287 176 D CA -0.647 52.926 54.000 -0.711 0.000 0.768 176 D CB 1.478 42.105 40.800 -0.289 0.000 1.288 176 D HN -0.009 nan 8.370 nan 0.000 0.426 177 R N -0.015 120.535 120.500 0.085 0.000 2.553 177 R HA 0.468 4.808 4.340 0.000 0.000 0.263 177 R C -0.715 175.589 176.300 0.007 0.000 1.066 177 R CA -0.665 55.516 56.100 0.135 0.000 1.135 177 R CB 0.793 31.198 30.300 0.174 0.000 1.148 177 R HN 0.396 nan 8.270 nan 0.000 0.558 178 Y N 1.642 121.879 120.300 -0.104 0.000 2.367 178 Y HA 0.345 4.895 4.550 0.000 0.000 0.342 178 Y C -0.945 174.905 175.900 -0.083 0.000 0.979 178 Y CA -0.363 57.628 58.100 -0.183 0.000 1.161 178 Y CB 0.438 38.635 38.460 -0.438 0.000 1.155 178 Y HN 0.292 nan 8.280 nan 0.000 0.503 179 L N 5.436 126.489 121.223 -0.282 0.000 2.332 179 L HA 0.961 5.301 4.340 0.000 0.000 0.269 179 L C 0.396 177.221 176.870 -0.076 0.000 1.016 179 L CA -0.655 54.131 54.840 -0.091 0.000 0.809 179 L CB 1.881 43.911 42.059 -0.048 0.000 1.280 179 L HN 0.813 nan 8.230 nan 0.000 0.447 180 G N -0.010 108.799 108.800 0.017 0.000 2.323 180 G HA2 0.106 4.066 3.960 0.000 0.000 0.291 180 G HA3 0.106 4.066 3.960 0.000 0.000 0.291 180 G C -2.033 172.888 174.900 0.036 0.000 1.278 180 G CA -0.659 44.469 45.100 0.047 0.000 0.860 180 G HN 0.508 nan 8.290 nan 0.000 0.504 181 E N 0.006 120.234 120.200 0.046 0.000 2.229 181 E HA 0.452 4.802 4.350 0.000 0.000 0.283 181 E C -0.231 176.389 176.600 0.034 0.000 1.030 181 E CA -0.516 55.894 56.400 0.017 0.000 0.836 181 E CB 0.713 30.421 29.700 0.012 0.000 1.068 181 E HN 0.318 nan 8.360 nan 0.000 0.401 182 I N 6.972 127.546 120.570 0.006 0.000 2.416 182 I HA 0.173 4.343 4.170 0.000 0.000 0.288 182 I C 0.442 176.566 176.117 0.011 0.000 1.051 182 I CA 0.005 61.309 61.300 0.008 0.000 1.375 182 I CB 0.285 38.272 38.000 -0.022 0.000 1.407 182 I HN 0.448 nan 8.210 nan 0.000 0.516 183 I N 1.972 122.557 120.570 0.025 0.000 3.239 183 I HA 0.640 4.811 4.170 0.000 0.000 0.314 183 I C 0.091 176.226 176.117 0.030 0.000 1.126 183 I CA -0.786 60.529 61.300 0.026 0.000 0.973 183 I CB 2.116 40.135 38.000 0.032 0.000 1.252 183 I HN 0.467 nan 8.210 nan 0.000 0.463 184 T N -1.219 113.353 114.554 0.029 0.000 2.849 184 T HA 0.161 4.511 4.350 0.000 0.000 0.284 184 T C 0.955 175.673 174.700 0.030 0.000 1.004 184 T CA 0.021 62.140 62.100 0.033 0.000 1.021 184 T CB 1.560 70.446 68.868 0.029 0.000 1.013 184 T HN 0.719 nan 8.240 nan 0.000 0.527 185 S N 0.103 115.822 115.700 0.031 0.000 2.399 185 S HA -0.120 4.350 4.470 0.000 0.000 0.231 185 S C 1.704 176.316 174.600 0.020 0.000 1.022 185 S CA 1.426 59.642 58.200 0.026 0.000 0.983 185 S CB -0.694 62.521 63.200 0.025 0.000 0.803 185 S HN 0.787 nan 8.310 nan 0.000 0.480 186 E N 1.163 121.375 120.200 0.020 0.000 2.031 186 E HA -0.127 4.223 4.350 0.000 0.000 0.193 186 E C 2.043 178.653 176.600 0.016 0.000 0.994 186 E CA 1.509 57.919 56.400 0.016 0.000 0.800 186 E CB -0.377 29.332 29.700 0.015 0.000 0.752 186 E HN 0.553 nan 8.360 nan 0.000 0.447 187 E N 0.657 120.868 120.200 0.018 0.000 2.106 187 E HA -0.095 4.255 4.350 0.000 0.000 0.192 187 E C 1.847 178.461 176.600 0.023 0.000 0.984 187 E CA 1.345 57.756 56.400 0.019 0.000 0.806 187 E CB -0.373 29.339 29.700 0.019 0.000 0.750 187 E HN 0.211 nan 8.360 nan 0.000 0.458 188 A N 0.834 123.669 122.820 0.026 0.000 1.877 188 A HA -0.206 4.114 4.320 0.000 0.000 0.216 188 A C 1.962 179.559 177.584 0.022 0.000 1.186 188 A CA 1.937 53.991 52.037 0.029 0.000 0.620 188 A CB -0.841 18.176 19.000 0.028 0.000 0.822 188 A HN 0.292 nan 8.150 nan 0.000 0.443 189 D N -0.897 119.512 120.400 0.015 0.000 2.149 189 D HA -0.156 4.485 4.640 0.000 0.000 0.198 189 D C 2.071 178.378 176.300 0.012 0.000 0.990 189 D CA 1.248 55.254 54.000 0.010 0.000 0.839 189 D CB -0.331 40.474 40.800 0.008 0.000 0.948 189 D HN 0.513 nan 8.370 nan 0.000 0.460 190 R N 0.771 121.280 120.500 0.014 0.000 2.081 190 R HA -0.051 4.289 4.340 0.000 0.000 0.235 190 R C 2.125 178.436 176.300 0.019 0.000 1.131 190 R CA 0.963 57.071 56.100 0.014 0.000 0.960 190 R CB 0.052 30.360 30.300 0.013 0.000 0.856 190 R HN 0.098 nan 8.270 nan 0.000 0.436 191 R N -0.203 120.312 120.500 0.025 0.000 2.096 191 R HA -0.073 4.267 4.340 0.000 0.000 0.235 191 R C 2.512 178.834 176.300 0.037 0.000 1.127 191 R CA 1.517 57.639 56.100 0.036 0.000 0.968 191 R CB -0.142 30.188 30.300 0.050 0.000 0.861 191 R HN 0.252 nan 8.270 nan 0.000 0.440 192 R N -0.058 120.458 120.500 0.026 0.000 2.062 192 R HA -0.008 4.332 4.340 0.000 0.000 0.229 192 R C 2.256 178.564 176.300 0.013 0.000 1.128 192 R CA 1.309 57.420 56.100 0.018 0.000 0.960 192 R CB -0.220 30.083 30.300 0.004 0.000 0.855 192 R HN 0.171 nan 8.270 nan 0.000 0.432 193 A N 1.013 123.839 122.820 0.011 0.000 2.014 193 A HA -0.122 4.199 4.320 0.000 0.000 0.218 193 A C 1.517 179.108 177.584 0.012 0.000 1.163 193 A CA 1.152 53.194 52.037 0.008 0.000 0.652 193 A CB -0.060 18.944 19.000 0.006 0.000 0.808 193 A HN 0.311 nan 8.150 nan 0.000 0.449 194 E N -0.025 120.185 120.200 0.016 0.000 2.460 194 E HA 0.104 4.455 4.350 0.000 0.000 0.200 194 E C -0.185 176.430 176.600 0.025 0.000 1.011 194 E CA -0.048 56.363 56.400 0.018 0.000 0.912 194 E CB 0.383 30.093 29.700 0.016 0.000 0.953 194 E HN 0.457 nan 8.360 nan 0.000 0.494 195 S N 0.997 116.716 115.700 0.032 0.000 2.585 195 S HA 0.171 4.641 4.470 0.000 0.000 0.277 195 S C 0.124 174.747 174.600 0.038 0.000 1.241 195 S CA -0.613 57.613 58.200 0.044 0.000 1.041 195 S CB 1.801 65.040 63.200 0.064 0.000 0.987 195 S HN 0.044 nan 8.310 nan 0.000 0.512 196 T N 0.927 115.505 114.554 0.041 0.000 2.926 196 T HA 0.081 4.431 4.350 0.000 0.000 0.307 196 T C 1.239 175.959 174.700 0.032 0.000 1.059 196 T CA -0.411 61.708 62.100 0.032 0.000 1.122 196 T CB -0.101 68.787 68.868 0.034 0.000 0.972 196 T HN 0.486 nan 8.240 nan 0.000 0.545 197 I N 4.439 125.020 120.570 0.018 0.000 2.756 197 I HA 0.106 4.276 4.170 0.000 0.000 0.262 197 I C 2.239 178.366 176.117 0.016 0.000 1.225 197 I CA 1.405 62.712 61.300 0.011 0.000 1.472 197 I CB -0.806 37.191 38.000 -0.005 0.000 1.094 197 I HN 0.805 nan 8.210 nan 0.000 0.454 198 A N 0.105 122.939 122.820 0.023 0.000 2.125 198 A HA -0.171 4.149 4.320 0.000 0.000 0.219 198 A C 2.356 179.967 177.584 0.045 0.000 1.156 198 A CA 1.380 53.433 52.037 0.027 0.000 0.671 198 A CB -0.608 18.409 19.000 0.029 0.000 0.794 198 A HN 0.485 nan 8.150 nan 0.000 0.459 199 R N -1.719 118.818 120.500 0.062 0.000 2.280 199 R HA 0.099 4.439 4.340 0.000 0.000 0.195 199 R C -0.094 176.291 176.300 0.141 0.000 0.935 199 R CA -0.184 55.973 56.100 0.095 0.000 1.033 199 R CB 0.227 30.593 30.300 0.111 0.000 0.964 199 R HN 0.225 nan 8.270 nan 0.000 0.489 200 R N 1.373 121.919 120.500 0.077 0.000 3.188 200 R HA -0.178 4.162 4.340 0.000 0.000 0.247 200 R C 0.157 176.505 176.300 0.080 0.000 0.918 200 R CA 0.367 56.483 56.100 0.027 0.000 0.629 200 R CB -1.192 29.086 30.300 -0.036 0.000 1.087 200 R HN 0.215 nan 8.270 nan 0.000 0.462 201 K N 0.962 121.426 120.400 0.106 0.000 2.209 201 K HA -0.135 4.185 4.320 0.000 0.000 0.204 201 K C 1.516 178.145 176.600 0.049 0.000 1.048 201 K CA 1.748 58.124 56.287 0.149 0.000 0.940 201 K CB -0.020 32.544 32.500 0.107 0.000 0.729 201 K HN 0.580 nan 8.250 nan 0.000 0.451 202 D N 0.540 120.915 120.400 -0.042 0.000 2.178 202 D HA -0.120 4.521 4.640 0.000 0.000 0.201 202 D C 1.805 177.974 176.300 -0.218 0.000 0.980 202 D CA 0.731 54.659 54.000 -0.120 0.000 0.842 202 D CB -0.470 40.257 40.800 -0.122 0.000 0.948 202 D HN -0.040 nan 8.370 nan 0.000 0.472 203 V N -0.253 119.494 119.914 -0.279 0.000 2.548 203 V HA -0.185 3.935 4.120 0.000 0.000 0.249 203 V C 1.524 177.391 176.094 -0.378 0.000 1.055 203 V CA 1.158 63.202 62.300 -0.426 0.000 1.065 203 V CB -0.778 30.630 31.823 -0.692 0.000 0.681 203 V HN 0.181 nan 8.190 nan 0.000 0.462 204 Y N -1.008 119.346 120.300 0.089 0.000 2.457 204 Y HA 0.426 4.976 4.550 0.000 0.000 0.263 204 Y C 0.628 176.666 175.900 0.230 0.000 1.164 204 Y CA -0.231 58.029 58.100 0.266 0.000 1.274 204 Y CB 0.212 38.809 38.460 0.228 0.000 1.097 204 Y HN 0.126 nan 8.280 nan 0.000 0.523 205 L N 0.778 122.026 121.223 0.041 0.000 2.296 205 L HA 0.420 4.760 4.340 0.000 0.000 0.286 205 L C -1.265 175.427 176.870 -0.296 0.000 1.023 205 L CA -0.423 54.427 54.840 0.017 0.000 0.812 205 L CB 0.969 43.026 42.059 -0.002 0.000 1.223 205 L HN -0.021 nan 8.230 nan 0.000 0.421 206 F N 1.918 121.839 119.950 -0.048 0.000 2.518 206 F HA 0.592 5.119 4.527 0.000 0.000 0.323 206 F C 0.426 176.195 175.800 -0.052 0.000 1.129 206 F CA -0.633 57.301 58.000 -0.110 0.000 0.920 206 F CB 1.864 40.709 39.000 -0.259 0.000 1.160 206 F HN 0.410 nan 8.300 nan 0.000 0.440 207 A N 4.241 127.112 122.820 0.085 0.000 2.331 207 A HA 0.597 4.917 4.320 0.000 0.000 0.283 207 A C -0.243 177.386 177.584 0.075 0.000 1.142 207 A CA -0.529 51.545 52.037 0.062 0.000 0.812 207 A CB 0.261 19.282 19.000 0.035 0.000 1.074 207 A HN 0.857 nan 8.150 nan 0.000 0.497 208 L N 2.991 124.220 121.223 0.010 0.000 2.480 208 L HA 0.170 4.511 4.340 0.000 0.000 0.243 208 L C -0.154 176.816 176.870 0.167 0.000 1.315 208 L CA -0.210 54.552 54.840 -0.130 0.000 1.231 208 L CB -0.456 41.376 42.059 -0.379 0.000 1.444 208 L HN 0.841 nan 8.230 nan 0.000 0.409 209 D N -1.472 119.085 120.400 0.262 0.000 2.738 209 D HA -0.002 4.638 4.640 0.000 0.000 0.246 209 D C 1.256 177.646 176.300 0.149 0.000 1.270 209 D CA -0.377 53.747 54.000 0.206 0.000 0.833 209 D CB 0.588 41.447 40.800 0.098 0.000 1.040 209 D HN -0.038 nan 8.370 nan 0.000 0.487 210 K N 0.165 120.675 120.400 0.183 0.000 2.097 210 K HA 0.013 4.333 4.320 0.000 0.000 0.205 210 K C 0.433 176.740 176.600 -0.489 0.000 1.050 210 K CA 1.099 57.154 56.287 -0.387 0.000 0.938 210 K CB -0.323 31.532 32.500 -1.076 0.000 0.718 210 K HN 0.237 nan 8.250 nan 0.000 0.442 211 F N 0.233 120.189 119.950 0.012 0.000 2.639 211 F HA 0.383 4.910 4.527 0.000 0.000 0.302 211 F C 0.305 176.132 175.800 0.045 0.000 1.097 211 F CA -0.508 57.505 58.000 0.023 0.000 1.294 211 F CB 0.154 39.178 39.000 0.040 0.000 1.027 211 F HN -0.292 nan 8.300 nan 0.000 0.550 212 S N 1.213 117.019 115.700 0.177 0.000 2.549 212 S HA 0.283 4.753 4.470 0.000 0.000 0.279 212 S C -0.379 174.266 174.600 0.076 0.000 1.321 212 S CA -0.001 58.274 58.200 0.125 0.000 1.054 212 S CB 0.608 63.867 63.200 0.099 0.000 0.899 212 S HN 0.414 nan 8.310 nan 0.000 0.497 213 D N 2.474 122.913 120.400 0.066 0.000 2.804 213 D HA 0.285 4.925 4.640 0.000 0.000 0.209 213 D C -3.059 173.261 176.300 0.034 0.000 1.314 213 D CA -1.404 52.621 54.000 0.042 0.000 0.894 213 D CB 1.291 42.118 40.800 0.046 0.000 1.615 213 D HN 0.056 nan 8.370 nan 0.000 0.571 214 P HA 0.270 nan 4.420 nan 0.000 0.252 214 P C -1.026 176.283 177.300 0.015 0.000 1.635 214 P CA 0.464 63.574 63.100 0.017 0.000 1.206 214 P CB 0.272 31.979 31.700 0.012 0.000 1.911 215 D N -0.191 120.220 120.400 0.017 0.000 3.948 215 D HA 0.465 5.105 4.640 0.000 0.000 0.338 215 D C -0.034 176.272 176.300 0.010 0.000 1.541 215 D CA -0.412 53.595 54.000 0.013 0.000 0.973 215 D CB -0.241 40.568 40.800 0.015 0.000 1.449 215 D HN 0.028 nan 8.370 nan 0.000 0.624 216 S N -0.691 115.014 115.700 0.007 0.000 2.548 216 S HA 0.632 5.102 4.470 0.000 0.000 0.277 216 S C 0.751 175.350 174.600 -0.001 0.000 1.315 216 S CA 0.662 58.862 58.200 0.001 0.000 1.050 216 S CB 0.276 nan 63.200 nan 0.000 0.918 216 S HN 1.493 nan 8.310 nan 0.000 0.497 217 L N -1.196 120.019 121.223 -0.013 0.000 1.097 217 L HA 0.447 4.787 4.340 0.000 0.000 0.500 217 L C 0.525 177.375 176.870 -0.034 0.000 0.795 217 L CA 0.852 55.677 54.840 -0.025 0.000 1.892 217 L CB -2.227 nan 42.059 nan 0.000 1.307 217 L HN 2.709 nan 8.230 nan 0.000 0.391 218 D N -2.300 118.084 120.400 -0.026 0.000 10.806 218 D HA 0.133 4.773 4.640 0.000 0.000 0.351 218 D C -0.869 175.422 176.300 -0.014 0.000 3.130 218 D CA 0.647 54.632 54.000 -0.025 0.000 2.646 218 D CB -1.644 39.130 40.800 -0.044 0.000 1.204 218 D HN 1.202 nan 8.370 nan 0.000 0.941 219 P HA 0.110 nan 4.420 nan 0.000 0.226 219 P C 2.337 179.640 177.300 0.005 0.000 1.146 219 P CA 2.614 65.716 63.100 0.003 0.000 0.773 219 P CB -0.335 31.367 31.700 0.004 0.000 0.772 220 L N -2.415 118.799 121.223 -0.016 0.000 2.189 220 L HA -0.136 4.204 4.340 0.000 0.000 0.214 220 L C 2.092 178.970 176.870 0.014 0.000 1.097 220 L CA 2.266 57.086 54.840 -0.032 0.000 0.764 220 L CB -1.877 40.115 42.059 -0.112 0.000 0.900 220 L HN 0.070 nan 8.230 nan 0.000 0.436 221 L N -2.701 118.537 121.223 0.024 0.000 3.017 221 L HA 0.532 4.872 4.340 0.000 0.000 0.265 221 L C 2.526 179.429 176.870 0.056 0.000 1.128 221 L CA 1.028 55.906 54.840 0.064 0.000 0.984 221 L CB -0.160 41.937 42.059 0.063 0.000 1.464 221 L HN 0.252 nan 8.230 nan 0.000 0.556 222 A N -0.659 122.180 122.820 0.032 0.000 2.081 222 A HA 0.513 4.833 4.320 0.000 0.000 0.214 222 A C 1.402 179.001 177.584 0.026 0.000 1.158 222 A CA 0.829 52.882 52.037 0.026 0.000 0.724 222 A CB -0.605 18.404 19.000 0.015 0.000 0.826 222 A HN 0.313 nan 8.150 nan 0.000 0.463 223 G N -1.215 107.601 108.800 0.026 0.000 2.531 223 G HA2 0.453 4.413 3.960 0.000 0.000 0.281 223 G HA3 0.453 4.413 3.960 0.000 0.000 0.281 223 G C -0.508 174.412 174.900 0.034 0.000 1.382 223 G CA -0.520 44.595 45.100 0.025 0.000 1.045 223 G HN 0.171 nan 8.290 nan 0.000 0.533 224 Q N 1.194 121.012 119.800 0.030 0.000 2.311 224 Q HA 0.181 4.521 4.340 0.000 0.000 0.272 224 Q C -1.870 174.157 176.000 0.046 0.000 1.012 224 Q CA -1.057 54.766 55.803 0.033 0.000 0.891 224 Q CB 1.164 29.916 28.738 0.024 0.000 1.201 224 Q HN 0.329 nan 8.270 nan 0.000 0.391 225 P HA 0.143 nan 4.420 nan 0.000 0.274 225 P C -0.044 177.289 177.300 0.055 0.000 1.237 225 P CA -0.277 62.864 63.100 0.069 0.000 0.793 225 P CB 0.851 32.599 31.700 0.079 0.000 0.977 226 L N 0.560 121.816 121.223 0.056 0.000 2.475 226 L HA 0.282 4.622 4.340 0.000 0.000 0.250 226 L C 1.173 178.058 176.870 0.025 0.000 1.224 226 L CA 0.015 54.877 54.840 0.037 0.000 0.821 226 L CB -0.115 41.957 42.059 0.022 0.000 1.141 226 L HN 0.418 nan 8.230 nan 0.000 0.494 227 E N -0.429 119.789 120.200 0.030 0.000 2.433 227 E HA 0.495 4.845 4.350 0.000 0.000 0.278 227 E C -1.629 175.016 176.600 0.075 0.000 0.976 227 E CA -0.802 55.630 56.400 0.052 0.000 0.793 227 E CB 2.677 32.410 29.700 0.055 0.000 1.311 227 E HN 0.313 nan 8.360 nan 0.000 0.460 228 V N -1.188 118.807 119.914 0.136 0.000 2.459 228 V HA 0.513 4.633 4.120 0.000 0.000 0.295 228 V C -0.678 175.575 176.094 0.265 0.000 1.029 228 V CA -0.769 61.639 62.300 0.180 0.000 0.874 228 V CB 1.610 33.565 31.823 0.221 0.000 0.985 228 V HN 0.607 nan 8.190 nan 0.000 0.438 229 D N 3.741 124.274 120.400 0.221 0.000 2.441 229 D HA 0.519 5.159 4.640 0.000 0.000 0.231 229 D C 0.788 177.243 176.300 0.259 0.000 1.073 229 D CA 0.039 54.189 54.000 0.250 0.000 0.850 229 D CB 1.569 42.469 40.800 0.166 0.000 1.062 229 D HN 0.831 nan 8.370 nan 0.000 0.524 230 G N 3.196 112.227 108.800 0.386 0.000 3.523 230 G HA2 -0.040 3.921 3.960 0.000 0.000 0.270 230 G HA3 -0.040 3.921 3.960 0.000 0.000 0.270 230 G C 0.959 175.882 174.900 0.039 0.000 1.134 230 G CA -0.275 44.969 45.100 0.239 0.000 0.825 230 G HN 0.557 nan 8.290 nan 0.000 0.534 231 E N -0.385 119.810 120.200 -0.009 0.000 2.058 231 E HA -0.179 4.171 4.350 0.000 0.000 0.194 231 E C 0.981 177.410 176.600 -0.286 0.000 0.997 231 E CA 1.237 57.414 56.400 -0.372 0.000 0.801 231 E CB 0.047 29.721 29.700 -0.044 0.000 0.746 231 E HN 0.575 nan 8.360 nan 0.000 0.450 232 Y N -0.998 119.263 120.300 -0.065 0.000 2.483 232 Y HA 0.234 4.784 4.550 0.000 0.000 0.258 232 Y C 0.489 176.189 175.900 -0.333 0.000 1.083 232 Y CA -0.095 57.975 58.100 -0.049 0.000 1.283 232 Y CB 0.745 39.163 38.460 -0.071 0.000 1.178 232 Y HN 0.003 nan 8.280 nan 0.000 0.515 233 M N -1.040 118.471 119.600 -0.147 0.000 2.165 233 M HA 0.723 5.203 4.480 0.000 0.000 0.283 233 M C -0.843 175.322 176.300 -0.226 0.000 0.978 233 M CA -0.375 54.712 55.300 -0.354 0.000 0.948 233 M CB 2.439 34.938 32.600 -0.168 0.000 1.599 233 M HN -0.132 nan 8.290 nan 0.000 0.450 234 S N 1.453 116.964 115.700 -0.314 0.000 2.724 234 S HA 0.914 5.385 4.470 0.000 0.000 0.278 234 S C -0.729 173.829 174.600 -0.070 0.000 1.190 234 S CA -0.045 58.069 58.200 -0.144 0.000 0.860 234 S CB 1.646 64.771 63.200 -0.125 0.000 1.206 234 S HN 1.074 nan 8.310 nan 0.000 0.507 235 G N 0.678 109.441 108.800 -0.062 0.000 2.613 235 G HA2 0.563 4.523 3.960 0.000 0.000 0.303 235 G HA3 0.563 4.523 3.960 0.000 0.000 0.303 235 G C -2.030 173.026 174.900 0.261 0.000 1.312 235 G CA -1.212 43.968 45.100 0.134 0.000 1.036 235 G HN 0.492 nan 8.290 nan 0.000 0.513 236 P HA -0.112 nan 4.420 nan 0.000 0.220 236 P C 1.825 179.325 177.300 0.333 0.000 1.148 236 P CA 1.872 65.277 63.100 0.508 0.000 0.803 236 P CB -0.187 31.701 31.700 0.314 0.000 0.782 237 T N -2.241 112.387 114.554 0.123 0.000 3.025 237 T HA -0.136 4.214 4.350 0.000 0.000 0.270 237 T C 1.933 176.729 174.700 0.161 0.000 1.126 237 T CA 0.516 62.686 62.100 0.117 0.000 1.105 237 T CB -0.785 68.085 68.868 0.002 0.000 0.884 237 T HN 0.145 nan 8.240 nan 0.000 0.522 238 R N 0.293 120.740 120.500 -0.089 0.000 2.193 238 R HA 0.004 4.344 4.340 0.000 0.000 0.229 238 R C 1.067 177.292 176.300 -0.124 0.000 1.110 238 R CA 0.993 57.022 56.100 -0.119 0.000 0.988 238 R CB -0.411 29.598 30.300 -0.486 0.000 0.871 238 R HN 0.514 nan 8.270 nan 0.000 0.458 239 F N 0.473 120.517 119.950 0.157 0.000 2.765 239 F HA 0.249 4.776 4.527 0.000 0.000 0.302 239 F C 0.694 176.607 175.800 0.188 0.000 1.111 239 F CA -0.309 57.765 58.000 0.122 0.000 1.359 239 F CB 0.211 39.214 39.000 0.004 0.000 1.097 239 F HN -0.138 nan 8.300 nan 0.000 0.577 240 I N 1.082 121.894 120.570 0.404 0.000 2.588 240 I HA -0.035 4.135 4.170 0.000 0.000 0.283 240 I C 0.381 176.675 176.117 0.296 0.000 1.119 240 I CA -0.101 61.428 61.300 0.380 0.000 1.419 240 I CB 0.197 38.501 38.000 0.506 0.000 1.394 240 I HN 0.026 nan 8.210 nan 0.000 0.562 241 N N 4.370 123.170 118.700 0.165 0.000 2.483 241 N HA 0.080 4.820 4.740 0.000 0.000 0.269 241 N C -0.290 175.205 175.510 -0.026 0.000 1.209 241 N CA -0.300 52.763 53.050 0.021 0.000 0.969 241 N CB 0.608 39.095 38.487 -0.000 0.000 1.173 241 N HN 0.548 nan 8.380 nan 0.000 0.475 242 H N -0.059 118.842 119.070 -0.282 0.000 2.562 242 H HA 0.262 4.818 4.556 0.000 0.000 0.352 242 H C -0.865 174.408 175.328 -0.091 0.000 1.125 242 H CA 0.250 56.168 56.048 -0.216 0.000 1.379 242 H CB 0.893 30.406 29.762 -0.415 0.000 1.464 242 H HN 0.406 nan 8.280 nan 0.000 0.563 243 S N 3.051 118.218 115.700 -0.888 0.000 2.543 243 S HA 0.186 4.656 4.470 0.000 0.000 0.273 243 S C 0.243 174.503 174.600 -0.568 0.000 1.152 243 S CA -0.737 57.096 58.200 -0.612 0.000 0.910 243 S CB 0.669 63.745 63.200 -0.207 0.000 1.105 243 S HN 0.785 nan 8.310 nan 0.000 0.465 244 C N 2.417 121.513 119.300 -0.341 0.000 2.522 244 C HA 0.262 4.722 4.460 0.000 0.000 0.271 244 C C 0.891 175.848 174.990 -0.055 0.000 1.425 244 C CA 0.479 59.424 59.018 -0.121 0.000 1.751 244 C CB -1.666 26.064 27.740 -0.018 0.000 1.775 244 C HN 0.866 nan 8.230 nan 0.000 0.557 245 D N 0.396 120.759 120.400 -0.061 0.000 2.513 245 D HA 0.229 4.869 4.640 0.000 0.000 0.295 245 D C -2.241 174.059 176.300 0.001 0.000 1.202 245 D CA -1.046 52.946 54.000 -0.014 0.000 0.849 245 D CB 0.735 41.531 40.800 -0.005 0.000 1.116 245 D HN 0.216 nan 8.370 nan 0.000 0.502 246 P HA 0.186 nan 4.420 nan 0.000 0.274 246 P C -0.130 177.224 177.300 0.090 0.000 1.246 246 P CA -0.297 62.844 63.100 0.067 0.000 0.795 246 P CB 1.010 32.780 31.700 0.115 0.000 1.006 247 N N -0.475 118.295 118.700 0.116 0.000 2.184 247 N HA 0.121 4.861 4.740 0.000 0.000 0.206 247 N C 0.284 175.881 175.510 0.145 0.000 1.151 247 N CA 0.290 53.408 53.050 0.114 0.000 0.878 247 N CB 0.137 38.683 38.487 0.098 0.000 1.014 247 N HN 0.253 nan 8.380 nan 0.000 0.512 248 M N 0.110 119.816 119.600 0.177 0.000 2.619 248 M HA 0.797 5.277 4.480 0.000 0.000 0.297 248 M C -1.323 175.096 176.300 0.199 0.000 1.229 248 M CA -0.852 54.565 55.300 0.195 0.000 0.860 248 M CB 2.358 35.070 32.600 0.186 0.000 1.741 248 M HN 0.050 nan 8.290 nan 0.000 0.462 249 A N 1.497 124.419 122.820 0.170 0.000 2.594 249 A HA 0.799 5.119 4.320 0.000 0.000 0.295 249 A C -1.281 176.281 177.584 -0.038 0.000 1.071 249 A CA -0.739 51.325 52.037 0.044 0.000 0.685 249 A CB 1.518 20.499 19.000 -0.032 0.000 1.285 249 A HN 0.788 nan 8.150 nan 0.000 0.405 250 I N 0.993 121.435 120.570 -0.213 0.000 2.428 250 I HA 0.409 4.579 4.170 0.000 0.000 0.289 250 I C -1.006 174.947 176.117 -0.273 0.000 1.019 250 I CA 0.133 61.325 61.300 -0.180 0.000 1.351 250 I CB 0.714 38.562 38.000 -0.252 0.000 1.412 250 I HN 0.533 nan 8.210 nan 0.000 0.513 251 F N 3.163 123.154 119.950 0.070 0.000 2.563 251 F HA 0.586 5.113 4.527 0.000 0.000 0.316 251 F C 0.354 176.172 175.800 0.031 0.000 1.076 251 F CA -0.708 57.306 58.000 0.022 0.000 0.921 251 F CB 1.871 40.883 39.000 0.020 0.000 1.209 251 F HN 0.422 nan 8.300 nan 0.000 0.462 252 A N 3.575 126.447 122.820 0.088 0.000 2.320 252 A HA 0.654 4.975 4.320 0.000 0.000 0.287 252 A C -0.414 177.181 177.584 0.018 0.000 1.181 252 A CA -0.541 51.485 52.037 -0.018 0.000 0.831 252 A CB 0.561 19.257 19.000 -0.508 0.000 1.102 252 A HN 0.685 nan 8.150 nan 0.000 0.513 253 R N 2.889 123.455 120.500 0.111 0.000 2.494 253 R HA 0.597 4.937 4.340 0.000 0.000 0.305 253 R C -1.980 174.355 176.300 0.057 0.000 0.959 253 R CA -0.276 55.859 56.100 0.060 0.000 0.864 253 R CB 1.543 31.905 30.300 0.105 0.000 1.159 253 R HN 0.446 nan 8.270 nan 0.000 0.446 254 V N 3.967 123.858 119.914 -0.039 0.000 2.495 254 V HA 0.484 4.604 4.120 0.000 0.000 0.298 254 V C 0.927 177.046 176.094 0.042 0.000 1.031 254 V CA -0.349 61.932 62.300 -0.031 0.000 0.871 254 V CB 1.616 33.308 31.823 -0.219 0.000 0.988 254 V HN 0.994 nan 8.190 nan 0.000 0.432 255 G N 2.714 111.511 108.800 -0.005 0.000 3.199 255 G HA2 0.106 4.066 3.960 0.000 0.000 0.184 255 G HA3 0.106 4.066 3.960 0.000 0.000 0.184 255 G C -0.101 174.495 174.900 -0.505 0.000 1.974 255 G CA -0.136 44.898 45.100 -0.109 0.000 0.885 255 G HN 0.692 nan 8.290 nan 0.000 0.575 256 D N -0.944 119.005 120.400 -0.751 0.000 2.455 256 D HA 0.094 4.734 4.640 0.000 0.000 0.241 256 D C 1.392 177.659 176.300 -0.055 0.000 1.138 256 D CA 0.160 53.823 54.000 -0.561 0.000 0.877 256 D CB 0.402 41.060 40.800 -0.238 0.000 1.187 256 D HN 0.462 nan 8.370 nan 0.000 0.451 257 H N 2.605 121.616 119.070 -0.097 0.000 2.489 257 H HA -0.091 4.465 4.556 0.000 0.000 0.293 257 H C 1.667 176.958 175.328 -0.062 0.000 1.066 257 H CA 0.452 56.479 56.048 -0.036 0.000 1.305 257 H CB 0.295 30.059 29.762 0.003 0.000 1.386 257 H HN 0.476 nan 8.280 nan 0.000 0.551 258 A N 0.480 123.358 122.820 0.095 0.000 2.167 258 A HA -0.084 4.236 4.320 0.000 0.000 0.214 258 A C 1.035 178.701 177.584 0.136 0.000 1.151 258 A CA 0.874 52.954 52.037 0.071 0.000 0.735 258 A CB 0.202 19.270 19.000 0.114 0.000 0.802 258 A HN 0.279 nan 8.150 nan 0.000 0.467 259 D N -0.841 119.614 120.400 0.091 0.000 2.525 259 D HA 0.132 4.772 4.640 0.000 0.000 0.229 259 D C 0.934 177.208 176.300 -0.042 0.000 1.202 259 D CA -0.006 54.032 54.000 0.063 0.000 0.828 259 D CB 0.414 41.192 40.800 -0.037 0.000 1.008 259 D HN 0.346 nan 8.370 nan 0.000 0.493 260 K N 0.415 120.792 120.400 -0.039 0.000 2.209 260 K HA -0.147 4.173 4.320 0.000 0.000 0.204 260 K C 1.986 178.604 176.600 0.030 0.000 1.048 260 K CA 0.909 57.025 56.287 -0.285 0.000 0.940 260 K CB 0.044 32.086 32.500 -0.763 0.000 0.729 260 K HN 0.366 nan 8.250 nan 0.000 0.451 261 H N -0.297 118.770 119.070 -0.006 0.000 2.547 261 H HA -0.007 4.549 4.556 0.000 0.000 0.272 261 H C 0.793 176.140 175.328 0.032 0.000 0.989 261 H CA 0.677 56.765 56.048 0.067 0.000 1.214 261 H CB -0.117 29.662 29.762 0.030 0.000 1.389 261 H HN 0.179 nan 8.280 nan 0.000 0.577 262 I N 2.164 122.419 120.570 -0.526 0.000 3.158 262 I HA 0.162 4.332 4.170 0.000 0.000 0.344 262 I C -0.231 175.750 176.117 -0.226 0.000 1.459 262 I CA -0.947 60.106 61.300 -0.411 0.000 0.956 262 I CB -0.585 37.136 38.000 -0.466 0.000 1.793 262 I HN 0.044 nan 8.210 nan 0.000 0.522 263 H N -1.183 117.866 119.070 -0.036 0.000 2.745 263 H HA 0.326 4.882 4.556 0.000 0.000 0.373 263 H C -0.411 174.936 175.328 0.032 0.000 1.226 263 H CA -0.302 55.761 56.048 0.026 0.000 1.435 263 H CB 0.464 30.322 29.762 0.159 0.000 1.461 263 H HN 0.108 nan 8.280 nan 0.000 0.616 264 D N 0.542 121.056 120.400 0.191 0.000 2.354 264 D HA 0.193 4.833 4.640 0.000 0.000 0.247 264 D C -0.059 176.383 176.300 0.235 0.000 1.138 264 D CA -0.296 53.788 54.000 0.141 0.000 0.958 264 D CB 1.130 42.004 40.800 0.123 0.000 1.144 264 D HN 0.417 nan 8.370 nan 0.000 0.458 265 L N 1.334 122.650 121.223 0.155 0.000 2.313 265 L HA 0.463 4.803 4.340 0.000 0.000 0.273 265 L C -0.215 176.747 176.870 0.153 0.000 1.028 265 L CA -0.642 54.279 54.840 0.134 0.000 0.871 265 L CB 1.162 43.240 42.059 0.031 0.000 1.242 265 L HN 0.266 nan 8.230 nan 0.000 0.434 266 A N 4.997 127.966 122.820 0.248 0.000 2.271 266 A HA 0.704 5.024 4.320 0.000 0.000 0.317 266 A C -0.600 177.217 177.584 0.387 0.000 1.245 266 A CA -0.446 51.816 52.037 0.376 0.000 0.857 266 A CB 0.709 19.987 19.000 0.464 0.000 1.175 266 A HN 0.644 nan 8.150 nan 0.000 0.512 267 L N 2.802 124.121 121.223 0.161 0.000 2.265 267 L HA 0.485 4.825 4.340 0.000 0.000 0.288 267 L C -0.905 175.982 176.870 0.029 0.000 1.058 267 L CA 0.059 54.940 54.840 0.068 0.000 0.809 267 L CB 0.614 42.577 42.059 -0.159 0.000 1.179 267 L HN 0.665 nan 8.230 nan 0.000 0.429 268 F N 1.630 121.716 119.950 0.227 0.000 2.538 268 F HA 0.648 5.176 4.527 0.000 0.000 0.325 268 F C 0.504 176.398 175.800 0.156 0.000 1.066 268 F CA -0.758 57.355 58.000 0.188 0.000 0.946 268 F CB 1.654 40.740 39.000 0.143 0.000 1.199 268 F HN 0.396 nan 8.300 nan 0.000 0.473 269 A N 2.806 125.794 122.820 0.280 0.000 2.409 269 A HA 0.440 4.761 4.320 0.000 0.000 0.267 269 A C 0.630 178.354 177.584 0.233 0.000 1.127 269 A CA -0.325 51.833 52.037 0.202 0.000 0.795 269 A CB -0.328 18.751 19.000 0.132 0.000 1.061 269 A HN 0.881 nan 8.150 nan 0.000 0.502 270 I N -1.520 119.175 120.570 0.208 0.000 3.928 270 I HA 0.427 4.597 4.170 0.000 0.000 0.335 270 I C 0.116 176.311 176.117 0.129 0.000 1.325 270 I CA -0.008 61.404 61.300 0.188 0.000 1.107 270 I CB -0.162 37.956 38.000 0.196 0.000 1.014 270 I HN 0.420 nan 8.210 nan 0.000 0.400 271 K N 0.438 120.908 120.400 0.116 0.000 2.555 271 K HA 0.358 4.678 4.320 0.000 0.000 0.279 271 K C -1.395 175.253 176.600 0.081 0.000 0.986 271 K CA -0.825 55.514 56.287 0.087 0.000 0.880 271 K CB 1.756 34.302 32.500 0.077 0.000 1.474 271 K HN -0.144 nan 8.250 nan 0.000 0.433 272 D N 1.531 121.969 120.400 0.063 0.000 2.390 272 D HA 0.201 4.841 4.640 0.000 0.000 0.249 272 D C -0.560 175.771 176.300 0.051 0.000 1.144 272 D CA 0.354 54.386 54.000 0.054 0.000 0.880 272 D CB 0.493 41.318 40.800 0.041 0.000 1.182 272 D HN 0.281 nan 8.370 nan 0.000 0.451 273 I N 4.725 125.324 120.570 0.048 0.000 2.502 273 I HA 0.197 4.367 4.170 0.000 0.000 0.276 273 I C -2.263 173.872 176.117 0.029 0.000 1.057 273 I CA -2.052 59.274 61.300 0.043 0.000 1.163 273 I CB 1.623 39.654 38.000 0.053 0.000 1.288 273 I HN -0.009 nan 8.210 nan 0.000 0.479 274 P HA -0.033 nan 4.420 nan 0.000 0.265 274 P C -0.453 176.850 177.300 0.004 0.000 1.193 274 P CA -0.281 62.826 63.100 0.011 0.000 0.765 274 P CB 0.347 32.052 31.700 0.008 0.000 0.823 275 K N 2.320 122.719 120.400 -0.002 0.000 2.550 275 K HA 0.120 4.440 4.320 0.000 0.000 0.280 275 K C 0.945 177.528 176.600 -0.028 0.000 0.987 275 K CA 0.473 56.752 56.287 -0.012 0.000 1.048 275 K CB -0.859 31.632 32.500 -0.014 0.000 0.879 275 K HN 0.749 nan 8.250 nan 0.000 0.491 276 G N 2.018 110.791 108.800 -0.044 0.000 2.175 276 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 276 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 276 G C -0.076 174.770 174.900 -0.090 0.000 0.982 276 G CA 0.318 45.366 45.100 -0.087 0.000 0.641 276 G HN 0.748 nan 8.290 nan 0.000 0.527 277 T N 1.112 115.646 114.554 -0.033 0.000 2.845 277 T HA 0.475 4.825 4.350 0.000 0.000 0.288 277 T C 0.224 174.950 174.700 0.043 0.000 0.980 277 T CA -0.192 61.908 62.100 -0.000 0.000 1.071 277 T CB 2.026 70.908 68.868 0.022 0.000 0.941 277 T HN 0.390 nan 8.240 nan 0.000 0.487 278 E N 2.986 123.241 120.200 0.091 0.000 2.384 278 E HA 0.116 4.466 4.350 0.000 0.000 0.266 278 E C -0.445 176.263 176.600 0.179 0.000 1.012 278 E CA -0.303 56.224 56.400 0.213 0.000 0.901 278 E CB 0.420 30.306 29.700 0.310 0.000 0.967 278 E HN 0.473 nan 8.360 nan 0.000 0.435 279 L N 3.753 125.101 121.223 0.209 0.000 2.375 279 L HA 0.394 4.734 4.340 0.000 0.000 0.271 279 L C 0.384 177.384 176.870 0.216 0.000 1.107 279 L CA -0.414 54.541 54.840 0.191 0.000 0.806 279 L CB 1.174 43.349 42.059 0.193 0.000 1.146 279 L HN 0.679 nan 8.230 nan 0.000 0.447 280 T N -0.491 114.192 114.554 0.215 0.000 2.889 280 T HA 0.692 5.042 4.350 0.000 0.000 0.315 280 T C -0.853 174.027 174.700 0.300 0.000 1.291 280 T CA -0.762 61.463 62.100 0.207 0.000 1.028 280 T CB 1.946 70.866 68.868 0.087 0.000 1.235 280 T HN 0.464 nan 8.240 nan 0.000 0.491 281 F N -0.800 119.239 119.950 0.147 0.000 2.626 281 F HA 0.758 5.285 4.527 0.000 0.000 0.311 281 F C -1.121 174.778 175.800 0.165 0.000 1.088 281 F CA -1.170 56.897 58.000 0.111 0.000 0.949 281 F CB 1.320 40.359 39.000 0.066 0.000 1.322 281 F HN 0.514 nan 8.300 nan 0.000 0.461 282 D N 1.787 122.361 120.400 0.290 0.000 2.374 282 D HA 0.101 4.741 4.640 0.000 0.000 0.240 282 D C 0.302 176.831 176.300 0.382 0.000 1.229 282 D CA 0.206 54.361 54.000 0.258 0.000 0.895 282 D CB 0.212 41.117 40.800 0.174 0.000 1.046 282 D HN 0.604 nan 8.370 nan 0.000 0.498 283 Y N 1.961 122.425 120.300 0.273 0.000 2.497 283 Y HA -0.131 4.420 4.550 0.000 0.000 0.292 283 Y C 2.065 177.972 175.900 0.012 0.000 1.137 283 Y CA 0.562 58.708 58.100 0.076 0.000 1.285 283 Y CB 0.272 38.620 38.460 -0.186 0.000 0.991 283 Y HN 0.323 nan 8.280 nan 0.000 0.556 284 V N -2.256 117.768 119.914 0.184 0.000 3.644 284 V HA 0.211 4.331 4.120 0.000 0.000 0.267 284 V C 0.872 177.006 176.094 0.066 0.000 1.277 284 V CA 0.624 62.961 62.300 0.062 0.000 1.096 284 V CB -1.411 30.422 31.823 0.017 0.000 0.828 284 V HN 0.342 nan 8.190 nan 0.000 0.446 300 I N -2.750 117.820 120.570 0.000 0.000 0.000 300 I HA 0.986 5.156 4.170 0.000 0.000 0.000 300 I C 0.182 nan 176.117 nan 0.000 0.000 300 I CA 0.607 61.880 61.300 -0.045 0.000 0.000 300 I CB 0.225 nan 38.000 nan 0.000 0.000 300 I HN 2.757 nan 8.210 nan 0.000 0.000 301 S N -0.756 nan 115.700 nan 0.000 0.000 301 S HA 1.277 5.747 4.470 0.000 0.000 0.000 301 S C -0.266 nan 174.600 nan 0.000 0.000 301 S CA 1.064 59.251 58.200 -0.021 0.000 0.000 301 S CB 0.101 nan 63.200 nan 0.000 0.000 301 S HN 3.209 nan 8.310 nan 0.000 0.000 302 E N -2.284 nan 120.200 nan 0.000 0.000 302 E HA 1.096 5.446 4.350 0.000 0.000 0.000 302 E C -0.297 nan 176.600 nan 0.000 0.000 302 E CA 0.404 56.798 56.400 -0.010 0.000 0.000 302 E CB -0.758 nan 29.700 nan 0.000 0.000 302 E HN 2.850 nan 8.360 nan 0.000 0.000 303 M N -1.857 nan 119.600 nan 0.000 0.000 303 M HA 1.098 5.579 4.480 0.000 0.000 0.000 303 M C 0.357 nan 176.300 nan 0.000 0.000 303 M CA 0.858 56.151 55.300 -0.012 0.000 0.000 303 M CB 0.138 nan 32.600 nan 0.000 0.000 303 M HN 2.971 nan 8.290 nan 0.000 0.000 304 T N -1.975 nan 114.554 nan 0.000 0.000 304 T HA 1.180 5.530 4.350 0.000 0.000 0.000 304 T C -0.188 nan 174.700 nan 0.000 0.000 304 T CA 1.028 63.130 62.100 0.003 0.000 0.000 304 T CB -0.463 nan 68.868 nan 0.000 0.000 304 T HN 3.217 nan 8.240 nan 0.000 0.000 305 K N -2.029 nan 120.400 nan 0.000 0.000 305 K HA 1.089 5.410 4.320 0.000 0.000 0.000 305 K C -0.278 nan 176.600 nan 0.000 0.000 305 K CA 0.383 56.669 56.287 -0.001 0.000 0.000 305 K CB -0.234 nan 32.500 nan 0.000 0.000 305 K HN 2.936 nan 8.250 nan 0.000 0.000 306 C N -1.838 nan 119.300 nan 0.000 0.000 306 C HA 1.160 5.620 4.460 0.000 0.000 0.000 306 C C -0.137 nan 174.990 nan 0.000 0.000 306 C CA 0.451 59.472 59.018 0.005 0.000 0.000 306 C CB -0.459 nan 27.740 nan 0.000 0.000 306 C HN 2.807 nan 8.230 nan 0.000 0.000 307 L N -2.217 nan 121.223 nan 0.000 0.000 307 L HA 1.084 5.424 4.340 0.000 0.000 0.000 307 L C 0.086 nan 176.870 nan 0.000 0.000 307 L CA 0.163 55.007 54.840 0.007 0.000 0.000 307 L CB -0.050 nan 42.059 nan 0.000 0.000 307 L HN 3.164 nan 8.230 nan 0.000 0.000 308 C N 0.000 nan 119.300 nan 0.000 2.653 308 C HA 0.000 4.460 4.460 0.000 0.000 0.325 308 C CA 0.000 59.018 59.018 0.001 0.000 1.963 308 C CB 0.000 nan 27.740 nan 0.000 2.134 308 C HN 0.000 nan 8.230 nan 0.000 0.568