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 3bux_1_B DATA FIRST_RESID 47 DATA SEQUENCE PPGTVDKKMV EKCWKLMDKV VRLCQNPKLA LKNSPPYILD LLPDTYQHLR DATA SEQUENCE TILSRYEGKM ETLGENEYFR VFMENLMKKT KQTISLFKEG KERMYEENSQ DATA SEQUENCE PRRNLTKLSL IFSHMLAELK GIFPSGLFQG DTFRITKADA AEFWRKAFGE DATA SEQUENCE KTIVPWKSFR QALHEVHPIS SGLEAMALKS TIDLTCNDYI SVFEFDIFTR DATA SEQUENCE LFQPWSSLLR NWNSLAVTHP GYMAFLTYDE VKARLQKFIH KPGSYIFRLS DATA SEQUENCE CTRLGQWAIG YVTADGNILQ TIPHNKPLFQ ALIDGFREGF YLFPDGRNQN DATA SEQUENCE PDLTG 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 47 P HA 0.000 nan 4.420 nan 0.000 0.216 47 P C 0.000 177.331 177.300 0.051 0.000 1.155 47 P CA 0.000 63.161 63.100 0.101 0.000 0.800 47 P CB 0.000 31.726 31.700 0.044 0.000 0.726 48 P HA 0.386 nan 4.420 nan 0.000 0.269 48 P C 0.103 177.385 177.300 -0.029 0.000 1.211 48 P CA 0.032 63.121 63.100 -0.018 0.000 0.781 48 P CB 0.138 31.792 31.700 -0.078 0.000 0.877 49 G N 0.646 109.427 108.800 -0.032 0.000 2.594 49 G HA2 0.208 6.722 3.960 4.257 0.000 0.243 49 G HA3 0.208 6.722 3.960 4.257 0.000 0.243 49 G C -0.202 174.675 174.900 -0.039 0.000 1.229 49 G CA -0.395 44.688 45.100 -0.030 0.000 0.843 49 G HN 0.483 nan 8.290 nan 0.000 0.578 50 T N -0.113 114.425 114.554 -0.026 0.000 2.937 50 T HA 0.204 7.108 4.350 4.257 0.000 0.316 50 T C 0.501 175.184 174.700 -0.027 0.000 1.079 50 T CA 0.014 62.102 62.100 -0.020 0.000 1.131 50 T CB 0.946 69.806 68.868 -0.012 0.000 1.000 50 T HN 0.272 nan 8.240 nan 0.000 0.549 51 V N 5.088 124.999 119.914 -0.005 0.000 2.427 51 V HA 0.429 7.103 4.120 4.257 0.000 0.286 51 V C 0.123 176.224 176.094 0.011 0.000 1.034 51 V CA -0.739 61.557 62.300 -0.007 0.000 0.893 51 V CB 1.501 33.340 31.823 0.028 0.000 0.982 51 V HN 1.013 nan 8.190 nan 0.000 0.452 52 D N 3.829 124.214 120.400 -0.026 0.000 2.493 52 D HA 0.280 7.474 4.640 4.257 0.000 0.239 52 D C 0.681 176.941 176.300 -0.066 0.000 1.049 52 D CA -0.845 53.136 54.000 -0.032 0.000 1.008 52 D CB 1.599 42.379 40.800 -0.033 0.000 1.398 52 D HN 0.058 nan 8.370 nan 0.000 0.513 53 K N 0.039 120.399 120.400 -0.066 0.000 2.144 53 K HA -0.183 6.691 4.320 4.257 0.000 0.209 53 K C 1.556 178.070 176.600 -0.144 0.000 1.047 53 K CA 1.288 57.511 56.287 -0.106 0.000 0.927 53 K CB -0.149 32.315 32.500 -0.059 0.000 0.716 53 K HN 0.346 nan 8.250 nan 0.000 0.454 54 K N 0.630 120.971 120.400 -0.098 0.000 1.977 54 K HA -0.195 6.679 4.320 4.257 0.000 0.218 54 K C 2.235 178.757 176.600 -0.130 0.000 1.051 54 K CA 2.178 58.409 56.287 -0.094 0.000 0.953 54 K CB -0.729 31.734 32.500 -0.062 0.000 0.727 54 K HN 0.463 nan 8.250 nan 0.000 0.445 55 M N 0.027 119.551 119.600 -0.128 0.000 2.202 55 M HA -0.115 6.919 4.480 4.257 0.000 0.262 55 M C 1.928 178.091 176.300 -0.227 0.000 1.063 55 M CA 1.631 56.843 55.300 -0.147 0.000 1.097 55 M CB -0.656 31.865 32.600 -0.131 0.000 1.382 55 M HN -0.173 nan 8.290 nan 0.000 0.413 56 V N 1.435 121.164 119.914 -0.308 0.000 2.343 56 V HA -0.204 6.470 4.120 4.257 0.000 0.247 56 V C 2.663 178.283 176.094 -0.790 0.000 1.051 56 V CA 2.072 64.039 62.300 -0.554 0.000 1.036 56 V CB -0.941 30.514 31.823 -0.614 0.000 0.654 56 V HN 0.518 nan 8.190 nan 0.000 0.451 57 E N 0.404 120.292 120.200 -0.519 0.000 2.051 57 E HA -0.258 6.646 4.350 4.257 0.000 0.192 57 E C 2.179 178.725 176.600 -0.090 0.000 0.991 57 E CA 1.389 57.630 56.400 -0.265 0.000 0.799 57 E CB -0.341 29.298 29.700 -0.102 0.000 0.748 57 E HN 0.464 nan 8.360 nan 0.000 0.449 58 K N 1.258 121.594 120.400 -0.107 0.000 2.103 58 K HA -0.122 6.752 4.320 4.257 0.000 0.207 58 K C 2.204 178.786 176.600 -0.030 0.000 1.048 58 K CA 1.229 57.485 56.287 -0.052 0.000 0.930 58 K CB -0.890 31.571 32.500 -0.064 0.000 0.716 58 K HN 0.176 nan 8.250 nan 0.000 0.444 59 C N -0.301 118.950 119.300 -0.082 0.000 2.432 59 C HA -0.089 6.925 4.460 4.257 0.000 0.277 59 C C 2.139 177.215 174.990 0.144 0.000 1.249 59 C CA 0.722 59.727 59.018 -0.022 0.000 1.725 59 C CB -1.342 26.341 27.740 -0.095 0.000 2.028 59 C HN 0.688 nan 8.230 nan 0.000 0.477 60 W N 1.312 122.633 121.300 0.035 0.000 2.342 60 W HA -0.048 7.164 4.660 4.255 0.000 0.297 60 W C 2.467 178.951 176.519 -0.059 0.000 1.213 60 W CA 1.162 58.523 57.345 0.028 0.000 1.251 60 W CB -1.104 28.414 29.460 0.097 0.000 1.136 60 W HN 0.484 nan 8.180 nan 0.000 0.526 61 K N -0.121 120.386 120.400 0.179 0.000 2.057 61 K HA -0.104 6.770 4.320 4.257 0.000 0.206 61 K C 2.080 178.692 176.600 0.020 0.000 1.050 61 K CA 1.116 57.441 56.287 0.064 0.000 0.935 61 K CB -0.717 31.809 32.500 0.044 0.000 0.715 61 K HN 0.138 nan 8.250 nan 0.000 0.439 62 L N 0.611 121.852 121.223 0.029 0.000 2.046 62 L HA -0.164 6.730 4.340 4.257 0.000 0.208 62 L C 2.554 179.416 176.870 -0.014 0.000 1.077 62 L CA 1.217 56.061 54.840 0.007 0.000 0.747 62 L CB -0.327 41.741 42.059 0.016 0.000 0.896 62 L HN 0.242 nan 8.230 nan 0.000 0.432 63 M N -0.865 118.736 119.600 0.001 0.000 2.175 63 M HA -0.224 6.810 4.480 4.257 0.000 0.264 63 M C 1.987 178.220 176.300 -0.110 0.000 1.063 63 M CA 1.490 56.752 55.300 -0.063 0.000 1.119 63 M CB -0.556 32.035 32.600 -0.016 0.000 1.377 63 M HN 0.273 nan 8.290 nan 0.000 0.415 64 D N 0.935 121.278 120.400 -0.095 0.000 2.123 64 D HA -0.205 6.989 4.640 4.257 0.000 0.196 64 D C 1.874 178.098 176.300 -0.126 0.000 0.992 64 D CA 1.400 55.320 54.000 -0.133 0.000 0.833 64 D CB -0.027 40.699 40.800 -0.123 0.000 0.954 64 D HN 0.305 nan 8.370 nan 0.000 0.455 65 K N 0.218 120.557 120.400 -0.102 0.000 2.057 65 K HA -0.108 6.766 4.320 4.257 0.000 0.207 65 K C 2.247 178.750 176.600 -0.162 0.000 1.049 65 K CA 1.005 57.224 56.287 -0.114 0.000 0.931 65 K CB -0.022 32.429 32.500 -0.081 0.000 0.714 65 K HN -0.035 nan 8.250 nan 0.000 0.440 66 V N 0.863 120.690 119.914 -0.144 0.000 2.332 66 V HA -0.264 6.410 4.120 4.257 0.000 0.248 66 V C 2.346 178.314 176.094 -0.209 0.000 1.055 66 V CA 1.700 63.899 62.300 -0.167 0.000 1.038 66 V CB -0.289 31.456 31.823 -0.130 0.000 0.651 66 V HN 0.183 nan 8.190 nan 0.000 0.450 67 V N 1.319 121.118 119.914 -0.192 0.000 2.255 67 V HA -0.308 6.366 4.120 4.257 0.000 0.247 67 V C 2.694 178.683 176.094 -0.176 0.000 1.051 67 V CA 2.639 64.828 62.300 -0.186 0.000 1.018 67 V CB -0.961 30.754 31.823 -0.181 0.000 0.641 67 V HN 0.727 nan 8.190 nan 0.000 0.445 68 R N -0.047 120.350 120.500 -0.171 0.000 2.120 68 R HA -0.159 6.735 4.340 4.257 0.000 0.234 68 R C 2.131 178.312 176.300 -0.198 0.000 1.123 68 R CA 1.597 57.604 56.100 -0.155 0.000 0.975 68 R CB -0.653 29.568 30.300 -0.131 0.000 0.866 68 R HN 0.345 nan 8.270 nan 0.000 0.446 69 L N 1.177 122.208 121.223 -0.320 0.000 2.056 69 L HA -0.090 6.804 4.340 4.257 0.000 0.207 69 L C 2.190 178.773 176.870 -0.479 0.000 1.078 69 L CA 1.276 55.771 54.840 -0.575 0.000 0.749 69 L CB -0.529 40.890 42.059 -1.067 0.000 0.901 69 L HN 0.362 nan 8.230 nan 0.000 0.433 70 C N -1.130 118.002 119.300 -0.281 0.000 2.522 70 C HA -0.036 6.978 4.460 4.257 0.000 0.271 70 C C 2.396 177.394 174.990 0.014 0.000 1.425 70 C CA -0.015 59.001 59.018 -0.004 0.000 1.751 70 C CB -0.981 26.774 27.740 0.024 0.000 1.775 70 C HN 0.541 nan 8.230 nan 0.000 0.557 71 Q N 0.659 120.430 119.800 -0.048 0.000 2.451 71 Q HA 0.019 6.913 4.340 4.257 0.000 0.206 71 Q C 0.679 176.683 176.000 0.007 0.000 0.947 71 Q CA -0.052 55.739 55.803 -0.021 0.000 0.937 71 Q CB -0.146 28.561 28.738 -0.053 0.000 1.025 71 Q HN 0.573 nan 8.270 nan 0.000 0.511 72 N N 2.078 120.792 118.700 0.023 0.000 2.374 72 N HA -0.056 7.238 4.740 4.257 0.000 0.269 72 N C -1.975 173.554 175.510 0.031 0.000 1.310 72 N CA -0.833 52.239 53.050 0.036 0.000 0.877 72 N CB 1.039 39.601 38.487 0.125 0.000 1.096 72 N HN -0.064 nan 8.380 nan 0.000 0.484 73 P HA -0.169 nan 4.420 nan 0.000 0.217 73 P C 0.840 178.117 177.300 -0.038 0.000 1.148 73 P CA 1.579 64.668 63.100 -0.019 0.000 0.828 73 P CB 0.270 31.946 31.700 -0.039 0.000 0.783 74 K N -0.744 119.577 120.400 -0.133 0.000 2.152 74 K HA -0.101 6.773 4.320 4.257 0.000 0.206 74 K C 2.000 178.617 176.600 0.029 0.000 1.048 74 K CA 1.066 57.219 56.287 -0.223 0.000 0.933 74 K CB -0.658 31.321 32.500 -0.867 0.000 0.721 74 K HN 0.235 nan 8.250 nan 0.000 0.447 75 L N 0.441 121.767 121.223 0.173 0.000 2.141 75 L HA -0.064 6.830 4.340 4.257 0.000 0.209 75 L C 1.150 178.114 176.870 0.156 0.000 1.094 75 L CA 0.578 55.571 54.840 0.256 0.000 0.763 75 L CB -0.488 41.748 42.059 0.296 0.000 0.908 75 L HN 0.255 nan 8.230 nan 0.000 0.437 76 A N 0.272 123.159 122.820 0.110 0.000 2.783 76 A HA -0.221 6.653 4.320 4.257 0.000 0.292 76 A C 0.445 178.092 177.584 0.105 0.000 1.495 76 A CA 0.272 52.361 52.037 0.086 0.000 0.787 76 A CB -2.436 16.602 19.000 0.063 0.000 1.017 76 A HN 0.323 nan 8.150 nan 0.000 0.516 77 L N 0.106 121.418 121.223 0.149 0.000 2.559 77 L HA 0.146 7.040 4.340 4.257 0.000 0.274 77 L C 0.875 177.839 176.870 0.157 0.000 1.205 77 L CA 0.449 55.404 54.840 0.190 0.000 0.907 77 L CB 0.286 42.511 42.059 0.278 0.000 1.153 77 L HN 0.532 nan 8.230 nan 0.000 0.490 78 K N 2.450 122.892 120.400 0.071 0.000 2.174 78 K HA 0.111 6.985 4.320 4.257 0.000 0.275 78 K C -0.000 176.398 176.600 -0.336 0.000 1.015 78 K CA -0.423 55.824 56.287 -0.066 0.000 0.933 78 K CB 0.214 32.691 32.500 -0.038 0.000 1.025 78 K HN 0.385 nan 8.250 nan 0.000 0.463 79 N N 1.680 120.038 118.700 -0.570 0.000 2.814 79 N HA -0.045 7.249 4.740 4.257 0.000 0.304 79 N C -1.074 174.092 175.510 -0.575 0.000 1.211 79 N CA -0.123 52.270 53.050 -1.095 0.000 1.158 79 N CB 0.055 38.133 38.487 -0.682 0.000 1.458 79 N HN 0.563 nan 8.380 nan 0.000 0.519 80 S N 2.603 118.048 115.700 -0.425 0.000 2.614 80 S HA 0.419 7.443 4.470 4.257 0.000 0.288 80 S C -2.778 171.804 174.600 -0.030 0.000 1.137 80 S CA -1.464 56.632 58.200 -0.174 0.000 0.992 80 S CB 1.294 64.436 63.200 -0.095 0.000 1.026 80 S HN 0.213 nan 8.310 nan 0.000 0.486 81 P HA 0.190 nan 4.420 nan 0.000 0.265 81 P C -2.548 174.808 177.300 0.093 0.000 1.193 81 P CA -0.781 62.362 63.100 0.071 0.000 0.765 81 P CB -0.020 31.704 31.700 0.039 0.000 0.823 82 P HA 0.082 nan 4.420 nan 0.000 0.282 82 P C -1.396 176.037 177.300 0.221 0.000 1.274 82 P CA -0.103 63.083 63.100 0.144 0.000 0.770 82 P CB 0.318 32.081 31.700 0.106 0.000 0.867 83 Y N 4.473 124.805 120.300 0.053 0.000 2.491 83 Y HA 0.235 7.338 4.550 4.256 0.000 0.334 83 Y C 1.355 177.281 175.900 0.044 0.000 0.969 83 Y CA -1.167 56.961 58.100 0.046 0.000 1.241 83 Y CB 0.422 38.900 38.460 0.029 0.000 1.105 83 Y HN 0.352 nan 8.280 nan 0.000 0.503 84 I N 3.842 124.385 120.570 -0.045 0.000 2.315 84 I HA -0.304 6.420 4.170 4.257 0.000 0.251 84 I C 1.215 177.121 176.117 -0.351 0.000 1.125 84 I CA 1.354 62.565 61.300 -0.147 0.000 1.392 84 I CB 0.218 38.188 38.000 -0.049 0.000 1.065 84 I HN 0.588 nan 8.210 nan 0.000 0.424 85 L N 0.351 121.153 121.223 -0.701 0.000 2.265 85 L HA -0.213 6.681 4.340 4.257 0.000 0.215 85 L C 1.806 178.400 176.870 -0.460 0.000 1.117 85 L CA 1.658 56.103 54.840 -0.658 0.000 0.782 85 L CB -0.921 40.611 42.059 -0.880 0.000 0.914 85 L HN 0.301 nan 8.230 nan 0.000 0.441 86 D N -1.893 118.258 120.400 -0.414 0.000 2.394 86 D HA 0.070 7.264 4.640 4.257 0.000 0.226 86 D C 2.328 178.595 176.300 -0.055 0.000 0.990 86 D CA 0.329 54.260 54.000 -0.115 0.000 0.902 86 D CB 0.235 41.079 40.800 0.073 0.000 1.038 86 D HN 0.180 nan 8.370 nan 0.000 0.499 87 L N 0.731 121.921 121.223 -0.055 0.000 2.012 87 L HA -0.142 6.752 4.340 4.257 0.000 0.210 87 L C 2.539 179.390 176.870 -0.032 0.000 1.073 87 L CA 0.948 55.788 54.840 -0.001 0.000 0.748 87 L CB -0.373 41.711 42.059 0.041 0.000 0.891 87 L HN 0.018 nan 8.230 nan 0.000 0.431 88 L N -0.701 120.439 121.223 -0.138 0.000 2.027 88 L HA -0.140 6.754 4.340 4.257 0.000 0.206 88 L C -0.060 176.787 176.870 -0.038 0.000 1.074 88 L CA 1.396 56.146 54.840 -0.149 0.000 0.745 88 L CB -1.749 40.144 42.059 -0.277 0.000 0.898 88 L HN 0.191 nan 8.230 nan 0.000 0.433 89 P HA -0.139 nan 4.420 nan 0.000 0.216 89 P C 0.819 178.171 177.300 0.086 0.000 1.150 89 P CA 1.290 64.394 63.100 0.006 0.000 0.837 89 P CB 0.014 31.691 31.700 -0.039 0.000 0.786 90 D N -1.682 118.751 120.400 0.054 0.000 2.178 90 D HA -0.097 7.097 4.640 4.257 0.000 0.201 90 D C 1.808 178.174 176.300 0.111 0.000 0.980 90 D CA 1.320 55.363 54.000 0.073 0.000 0.842 90 D CB -0.937 39.899 40.800 0.060 0.000 0.948 90 D HN 0.146 nan 8.370 nan 0.000 0.472 91 T N -0.101 114.534 114.554 0.135 0.000 2.777 91 T HA -0.165 6.739 4.350 4.257 0.000 0.266 91 T C 1.748 176.587 174.700 0.232 0.000 1.040 91 T CA 0.753 62.979 62.100 0.208 0.000 1.141 91 T CB -0.404 68.608 68.868 0.239 0.000 0.868 91 T HN 0.214 nan 8.240 nan 0.000 0.444 92 Y N 2.245 122.569 120.300 0.041 0.000 2.128 92 Y HA -0.217 6.887 4.550 4.256 0.000 0.284 92 Y C 2.649 178.469 175.900 -0.133 0.000 1.154 92 Y CA 1.737 59.770 58.100 -0.112 0.000 1.149 92 Y CB -0.611 37.654 38.460 -0.327 0.000 0.976 92 Y HN 0.048 nan 8.280 nan 0.000 0.505 93 Q N -0.361 119.283 119.800 -0.259 0.000 2.061 93 Q HA -0.245 6.649 4.340 4.257 0.000 0.204 93 Q C 2.402 178.309 176.000 -0.155 0.000 0.984 93 Q CA 2.339 57.955 55.803 -0.312 0.000 0.846 93 Q CB -0.961 27.733 28.738 -0.073 0.000 0.902 93 Q HN 0.729 nan 8.270 nan 0.000 0.421 94 H N -0.587 118.436 119.070 -0.078 0.000 2.421 94 H HA -0.052 7.057 4.556 4.255 0.000 0.298 94 H C 1.868 177.190 175.328 -0.011 0.000 1.087 94 H CA 1.390 57.422 56.048 -0.026 0.000 1.330 94 H CB 0.164 29.936 29.762 0.016 0.000 1.388 94 H HN 0.275 nan 8.280 nan 0.000 0.526 95 L N 0.137 121.404 121.223 0.073 0.000 2.083 95 L HA -0.175 6.719 4.340 4.257 0.000 0.209 95 L C 2.870 179.811 176.870 0.120 0.000 1.083 95 L CA 0.951 55.889 54.840 0.164 0.000 0.752 95 L CB -0.236 42.119 42.059 0.493 0.000 0.899 95 L HN 0.214 nan 8.230 nan 0.000 0.433 96 R N -0.790 119.674 120.500 -0.060 0.000 2.092 96 R HA -0.114 6.780 4.340 4.257 0.000 0.231 96 R C 2.245 178.493 176.300 -0.087 0.000 1.119 96 R CA 1.778 57.818 56.100 -0.100 0.000 0.970 96 R CB -0.574 29.456 30.300 -0.448 0.000 0.864 96 R HN 0.342 nan 8.270 nan 0.000 0.440 97 T N 1.516 115.972 114.554 -0.162 0.000 2.746 97 T HA -0.093 6.811 4.350 4.257 0.000 0.267 97 T C 1.937 176.557 174.700 -0.134 0.000 1.039 97 T CA 1.148 63.149 62.100 -0.164 0.000 1.142 97 T CB -0.135 68.582 68.868 -0.253 0.000 0.866 97 T HN 0.145 nan 8.240 nan 0.000 0.444 98 I N 0.775 121.228 120.570 -0.195 0.000 2.142 98 I HA -0.147 6.577 4.170 4.257 0.000 0.240 98 I C 2.327 178.460 176.117 0.026 0.000 1.078 98 I CA 1.276 62.503 61.300 -0.120 0.000 1.343 98 I CB -0.451 37.317 38.000 -0.386 0.000 1.046 98 I HN 0.189 nan 8.210 nan 0.000 0.405 99 L N -0.140 121.078 121.223 -0.008 0.000 2.079 99 L HA -0.253 6.641 4.340 4.257 0.000 0.210 99 L C 2.742 179.660 176.870 0.081 0.000 1.081 99 L CA 1.392 56.260 54.840 0.046 0.000 0.752 99 L CB -0.597 41.518 42.059 0.093 0.000 0.896 99 L HN 0.279 nan 8.230 nan 0.000 0.433 100 S N -0.142 115.586 115.700 0.046 0.000 2.368 100 S HA -0.164 6.860 4.470 4.257 0.000 0.225 100 S C 2.089 176.695 174.600 0.010 0.000 1.030 100 S CA 1.110 59.324 58.200 0.024 0.000 0.999 100 S CB -0.089 63.107 63.200 -0.007 0.000 0.844 100 S HN 0.330 nan 8.310 nan 0.000 0.459 101 R N -1.040 119.466 120.500 0.009 0.000 2.237 101 R HA -0.015 6.879 4.340 4.257 0.000 0.219 101 R C 0.402 176.549 176.300 -0.255 0.000 1.080 101 R CA 0.982 57.023 56.100 -0.098 0.000 0.995 101 R CB -0.132 30.110 30.300 -0.095 0.000 0.875 101 R HN 0.510 nan 8.270 nan 0.000 0.462 102 Y N 0.121 120.399 120.300 -0.037 0.000 2.751 102 Y HA 0.172 7.276 4.550 4.256 0.000 0.289 102 Y C -0.204 175.678 175.900 -0.030 0.000 1.110 102 Y CA -0.754 57.324 58.100 -0.037 0.000 1.251 102 Y CB 0.155 38.571 38.460 -0.074 0.000 1.178 102 Y HN -0.145 nan 8.280 nan 0.000 0.540 103 E N 0.573 120.804 120.200 0.052 0.000 2.585 103 E HA 0.237 7.141 4.350 4.257 0.000 0.252 103 E C 1.382 178.002 176.600 0.033 0.000 0.981 103 E CA 1.618 58.040 56.400 0.038 0.000 0.943 103 E CB -0.020 29.688 29.700 0.013 0.000 0.923 103 E HN 0.630 nan 8.360 nan 0.000 0.486 104 G N 4.630 113.452 108.800 0.038 0.000 2.708 104 G HA2 -0.440 6.074 3.960 4.257 0.000 0.229 104 G HA3 -0.440 6.074 3.960 4.257 0.000 0.229 104 G C 0.580 175.505 174.900 0.041 0.000 1.236 104 G CA 0.634 45.752 45.100 0.030 0.000 0.749 104 G HN 0.608 nan 8.290 nan 0.000 0.515 105 K N 1.226 121.662 120.400 0.061 0.000 2.968 105 K HA 0.514 7.388 4.320 4.257 0.000 0.249 105 K C 1.832 178.504 176.600 0.120 0.000 1.062 105 K CA 0.062 56.401 56.287 0.086 0.000 1.215 105 K CB 0.016 32.572 32.500 0.093 0.000 1.097 105 K HN 0.261 nan 8.250 nan 0.000 0.462 106 M N 1.039 120.682 119.600 0.071 0.000 2.267 106 M HA -0.163 6.871 4.480 4.257 0.000 0.263 106 M C 1.893 178.192 176.300 -0.002 0.000 1.063 106 M CA 1.559 56.875 55.300 0.027 0.000 1.090 106 M CB -0.706 31.900 32.600 0.010 0.000 1.392 106 M HN 0.565 nan 8.290 nan 0.000 0.422 107 E N -0.215 119.995 120.200 0.017 0.000 2.077 107 E HA -0.165 6.739 4.350 4.257 0.000 0.193 107 E C 1.623 178.223 176.600 -0.000 0.000 0.989 107 E CA 1.791 58.196 56.400 0.007 0.000 0.800 107 E CB 0.218 29.927 29.700 0.015 0.000 0.746 107 E HN 0.427 nan 8.360 nan 0.000 0.452 108 T N 1.425 115.995 114.554 0.026 0.000 2.708 108 T HA -0.165 6.739 4.350 4.257 0.000 0.266 108 T C 1.778 176.430 174.700 -0.080 0.000 1.037 108 T CA 1.187 63.303 62.100 0.026 0.000 1.146 108 T CB -0.310 68.638 68.868 0.132 0.000 0.865 108 T HN 0.133 nan 8.240 nan 0.000 0.435 109 L N 1.570 122.668 121.223 -0.207 0.000 2.017 109 L HA 0.096 6.990 4.340 4.257 0.000 0.208 109 L C 2.566 179.282 176.870 -0.257 0.000 1.073 109 L CA 2.087 56.604 54.840 -0.540 0.000 0.745 109 L CB -1.206 40.309 42.059 -0.907 0.000 0.894 109 L HN 0.302 nan 8.230 nan 0.000 0.432 110 G N -1.368 107.367 108.800 -0.108 0.000 2.448 110 G HA2 -0.220 6.294 3.960 4.257 0.000 0.219 110 G HA3 -0.220 6.294 3.960 4.257 0.000 0.219 110 G C 1.394 176.305 174.900 0.017 0.000 1.127 110 G CA 0.790 45.899 45.100 0.015 0.000 0.766 110 G HN 0.580 nan 8.290 nan 0.000 0.552 111 E N 0.071 120.258 120.200 -0.022 0.000 2.385 111 E HA 0.000 6.904 4.350 4.257 0.000 0.194 111 E C 0.726 177.305 176.600 -0.035 0.000 1.013 111 E CA -0.516 55.871 56.400 -0.020 0.000 0.866 111 E CB 0.088 29.776 29.700 -0.020 0.000 0.832 111 E HN 0.285 nan 8.360 nan 0.000 0.500 112 N N 2.465 121.126 118.700 -0.066 0.000 2.411 112 N HA -0.129 7.165 4.740 4.257 0.000 0.265 112 N C 0.747 176.243 175.510 -0.024 0.000 1.266 112 N CA 0.452 53.429 53.050 -0.121 0.000 0.889 112 N CB 0.958 39.316 38.487 -0.214 0.000 1.069 112 N HN 0.197 nan 8.380 nan 0.000 0.476 113 E N 4.065 124.243 120.200 -0.036 0.000 2.049 113 E HA -0.304 6.600 4.350 4.257 0.000 0.198 113 E C 1.228 177.843 176.600 0.024 0.000 1.007 113 E CA 1.465 57.865 56.400 0.000 0.000 0.809 113 E CB -0.197 29.520 29.700 0.027 0.000 0.749 113 E HN 0.779 nan 8.360 nan 0.000 0.450 114 Y N 0.007 120.318 120.300 0.018 0.000 2.128 114 Y HA -0.262 6.835 4.550 4.246 0.000 0.284 114 Y C 1.982 178.001 175.900 0.199 0.000 1.154 114 Y CA 1.990 60.156 58.100 0.110 0.000 1.149 114 Y CB -0.636 37.968 38.460 0.239 0.000 0.976 114 Y HN 0.179 nan 8.280 nan 0.000 0.505 115 F N 1.168 121.101 119.950 -0.029 0.000 2.126 115 F HA -0.179 6.897 4.527 4.250 0.000 0.299 115 F C 2.377 178.092 175.800 -0.142 0.000 1.096 115 F CA 1.861 59.804 58.000 -0.094 0.000 1.255 115 F CB -0.442 38.548 39.000 -0.016 0.000 0.997 115 F HN -0.031 nan 8.300 nan 0.000 0.479 116 R N -0.513 119.928 120.500 -0.097 0.000 2.081 116 R HA -0.133 6.761 4.340 4.257 0.000 0.235 116 R C 2.135 178.279 176.300 -0.261 0.000 1.131 116 R CA 1.679 57.669 56.100 -0.182 0.000 0.960 116 R CB -0.858 29.388 30.300 -0.090 0.000 0.856 116 R HN 0.238 nan 8.270 nan 0.000 0.436 117 V N 0.673 120.406 119.914 -0.301 0.000 2.358 117 V HA -0.234 6.440 4.120 4.257 0.000 0.246 117 V C 1.938 177.828 176.094 -0.340 0.000 1.047 117 V CA 1.634 63.710 62.300 -0.373 0.000 1.035 117 V CB -0.578 30.900 31.823 -0.575 0.000 0.658 117 V HN 0.195 nan 8.190 nan 0.000 0.452 118 F N 0.163 119.766 119.950 -0.579 0.000 2.102 118 F HA -0.212 6.862 4.527 4.246 0.000 0.298 118 F C 2.423 177.982 175.800 -0.401 0.000 1.105 118 F CA 1.847 59.537 58.000 -0.516 0.000 1.239 118 F CB -0.156 38.434 39.000 -0.682 0.000 0.991 118 F HN 0.025 nan 8.300 nan 0.000 0.474 119 M N 0.227 119.567 119.600 -0.434 0.000 2.159 119 M HA -0.196 6.838 4.480 4.257 0.000 0.263 119 M C 2.199 178.297 176.300 -0.337 0.000 1.063 119 M CA 1.607 56.646 55.300 -0.436 0.000 1.110 119 M CB -1.526 30.751 32.600 -0.538 0.000 1.374 119 M HN 0.378 nan 8.290 nan 0.000 0.411 120 E N 0.410 120.438 120.200 -0.286 0.000 2.077 120 E HA -0.249 6.655 4.350 4.257 0.000 0.193 120 E C 1.825 178.311 176.600 -0.191 0.000 0.989 120 E CA 1.553 57.837 56.400 -0.194 0.000 0.800 120 E CB -0.027 29.590 29.700 -0.138 0.000 0.746 120 E HN 0.433 nan 8.360 nan 0.000 0.452 121 N N 0.123 118.672 118.700 -0.253 0.000 2.188 121 N HA -0.156 7.138 4.740 4.257 0.000 0.184 121 N C 1.826 177.172 175.510 -0.274 0.000 1.018 121 N CA 0.793 53.699 53.050 -0.241 0.000 0.858 121 N CB -0.231 38.101 38.487 -0.258 0.000 0.989 121 N HN 0.204 nan 8.380 nan 0.000 0.426 122 L N 0.011 120.990 121.223 -0.405 0.000 2.042 122 L HA -0.023 6.871 4.340 4.257 0.000 0.210 122 L C 1.948 178.764 176.870 -0.090 0.000 1.076 122 L CA 1.643 56.323 54.840 -0.267 0.000 0.749 122 L CB -0.759 41.088 42.059 -0.353 0.000 0.893 122 L HN 0.182 nan 8.230 nan 0.000 0.432 123 M N -0.638 118.888 119.600 -0.122 0.000 2.117 123 M HA -0.163 6.871 4.480 4.257 0.000 0.262 123 M C 2.195 178.470 176.300 -0.041 0.000 1.065 123 M CA 1.511 56.771 55.300 -0.067 0.000 1.114 123 M CB -0.669 31.878 32.600 -0.089 0.000 1.361 123 M HN 0.065 nan 8.290 nan 0.000 0.408 124 K N 0.201 120.561 120.400 -0.067 0.000 2.026 124 K HA -0.130 6.744 4.320 4.257 0.000 0.208 124 K C 1.893 178.469 176.600 -0.038 0.000 1.048 124 K CA 1.327 57.582 56.287 -0.054 0.000 0.929 124 K CB -0.149 32.309 32.500 -0.071 0.000 0.713 124 K HN 0.203 nan 8.250 nan 0.000 0.439 125 K N 0.165 120.531 120.400 -0.056 0.000 2.097 125 K HA -0.078 6.796 4.320 4.257 0.000 0.205 125 K C 2.169 178.860 176.600 0.152 0.000 1.050 125 K CA 1.784 58.034 56.287 -0.062 0.000 0.938 125 K CB -0.689 31.646 32.500 -0.276 0.000 0.718 125 K HN 0.462 nan 8.250 nan 0.000 0.442 126 T N -0.648 114.044 114.554 0.230 0.000 2.777 126 T HA -0.071 6.832 4.350 4.257 0.000 0.266 126 T C 1.897 176.672 174.700 0.126 0.000 1.040 126 T CA 0.952 63.194 62.100 0.235 0.000 1.141 126 T CB -0.054 68.890 68.868 0.126 0.000 0.868 126 T HN 0.153 nan 8.240 nan 0.000 0.444 127 K N 1.103 121.544 120.400 0.068 0.000 2.057 127 K HA -0.104 6.770 4.320 4.257 0.000 0.207 127 K C 2.815 179.445 176.600 0.049 0.000 1.049 127 K CA 1.588 57.900 56.287 0.041 0.000 0.931 127 K CB -0.235 32.273 32.500 0.012 0.000 0.714 127 K HN 0.529 nan 8.250 nan 0.000 0.440 128 Q N -0.025 119.799 119.800 0.040 0.000 2.096 128 Q HA -0.148 6.746 4.340 4.257 0.000 0.204 128 Q C 2.113 178.150 176.000 0.062 0.000 0.982 128 Q CA 1.954 57.771 55.803 0.024 0.000 0.850 128 Q CB -0.262 28.466 28.738 -0.017 0.000 0.901 128 Q HN 0.319 nan 8.270 nan 0.000 0.422 129 T N 1.339 115.970 114.554 0.128 0.000 2.708 129 T HA -0.102 6.802 4.350 4.257 0.000 0.266 129 T C 1.915 176.776 174.700 0.268 0.000 1.037 129 T CA 1.004 63.228 62.100 0.206 0.000 1.146 129 T CB -0.201 68.856 68.868 0.316 0.000 0.865 129 T HN 0.199 nan 8.240 nan 0.000 0.435 130 I N 1.260 121.943 120.570 0.189 0.000 2.226 130 I HA -0.181 6.543 4.170 4.257 0.000 0.245 130 I C 2.663 178.873 176.117 0.155 0.000 1.100 130 I CA 1.001 62.397 61.300 0.159 0.000 1.374 130 I CB -0.390 37.649 38.000 0.065 0.000 1.057 130 I HN 0.189 nan 8.210 nan 0.000 0.413 131 S N 0.818 116.576 115.700 0.096 0.000 2.382 131 S HA -0.160 6.864 4.470 4.257 0.000 0.228 131 S C 1.918 176.548 174.600 0.050 0.000 1.027 131 S CA 1.053 59.288 58.200 0.059 0.000 0.991 131 S CB -0.410 62.805 63.200 0.026 0.000 0.823 131 S HN 0.305 nan 8.310 nan 0.000 0.469 132 L N 0.968 122.217 121.223 0.042 0.000 2.042 132 L HA -0.061 6.833 4.340 4.257 0.000 0.210 132 L C 1.837 178.651 176.870 -0.093 0.000 1.076 132 L CA 1.788 56.599 54.840 -0.050 0.000 0.749 132 L CB -0.782 41.218 42.059 -0.098 0.000 0.893 132 L HN 0.203 nan 8.230 nan 0.000 0.432 133 F N 0.406 120.333 119.950 -0.038 0.000 2.146 133 F HA -0.203 6.877 4.527 4.256 0.000 0.298 133 F C 2.462 178.231 175.800 -0.052 0.000 1.096 133 F CA 2.022 59.989 58.000 -0.054 0.000 1.275 133 F CB -0.503 38.480 39.000 -0.027 0.000 1.008 133 F HN 0.208 nan 8.300 nan 0.000 0.480 134 K N 0.154 120.649 120.400 0.158 0.000 2.097 134 K HA -0.158 6.716 4.320 4.257 0.000 0.205 134 K C 1.568 178.186 176.600 0.029 0.000 1.050 134 K CA 1.958 58.294 56.287 0.081 0.000 0.938 134 K CB -0.429 32.108 32.500 0.061 0.000 0.718 134 K HN 0.205 nan 8.250 nan 0.000 0.442 135 E N 0.499 120.701 120.200 0.004 0.000 2.190 135 E HA 0.032 6.936 4.350 4.257 0.000 0.191 135 E C 2.072 178.641 176.600 -0.052 0.000 0.978 135 E CA 0.783 57.170 56.400 -0.022 0.000 0.839 135 E CB 0.088 29.772 29.700 -0.026 0.000 0.787 135 E HN 0.550 nan 8.360 nan 0.000 0.473 136 G N 0.797 109.543 108.800 -0.090 0.000 2.448 136 G HA2 -0.177 6.337 3.960 4.257 0.000 0.218 136 G HA3 -0.177 6.337 3.960 4.257 0.000 0.218 136 G C 0.375 175.189 174.900 -0.144 0.000 1.135 136 G CA 0.736 45.750 45.100 -0.143 0.000 0.784 136 G HN 0.123 nan 8.290 nan 0.000 0.543 137 K N -0.321 120.015 120.400 -0.106 0.000 1.699 137 K HA -0.295 6.579 4.320 4.257 0.000 0.127 137 K C 1.922 178.407 176.600 -0.190 0.000 1.157 137 K CA 1.805 58.046 56.287 -0.076 0.000 0.341 137 K CB -1.021 31.464 32.500 -0.024 0.000 0.645 137 K HN 0.381 nan 8.250 nan 0.000 0.848 138 E N 2.365 122.517 120.200 -0.080 0.000 2.268 138 E HA -0.163 6.741 4.350 4.257 0.000 0.195 138 E C 1.710 178.214 176.600 -0.159 0.000 0.995 138 E CA 1.424 57.805 56.400 -0.033 0.000 0.836 138 E CB -0.233 29.529 29.700 0.103 0.000 0.763 138 E HN 0.400 nan 8.360 nan 0.000 0.491 139 R N -0.154 120.243 120.500 -0.172 0.000 2.193 139 R HA 0.034 6.928 4.340 4.257 0.000 0.229 139 R C 2.257 178.410 176.300 -0.244 0.000 1.110 139 R CA 1.203 57.210 56.100 -0.155 0.000 0.988 139 R CB -0.260 29.966 30.300 -0.123 0.000 0.871 139 R HN 0.207 nan 8.270 nan 0.000 0.458 140 M N -0.269 119.057 119.600 -0.456 0.000 2.202 140 M HA -0.159 6.875 4.480 4.257 0.000 0.262 140 M C 1.396 177.495 176.300 -0.335 0.000 1.063 140 M CA 1.637 56.627 55.300 -0.517 0.000 1.097 140 M CB -0.640 31.510 32.600 -0.750 0.000 1.382 140 M HN 0.121 nan 8.290 nan 0.000 0.413 141 Y N 0.142 120.439 120.300 -0.005 0.000 2.523 141 Y HA 0.153 7.258 4.550 4.257 0.000 0.279 141 Y C 0.558 176.461 175.900 0.005 0.000 1.139 141 Y CA -0.500 57.609 58.100 0.016 0.000 1.296 141 Y CB -0.781 37.698 38.460 0.031 0.000 1.045 141 Y HN 0.265 nan 8.280 nan 0.000 0.538 142 E N 1.879 122.124 120.200 0.075 0.000 1.941 142 E HA 0.094 6.998 4.350 4.257 0.000 0.275 142 E C -0.133 176.477 176.600 0.016 0.000 1.113 142 E CA -0.403 56.024 56.400 0.045 0.000 0.878 142 E CB 0.318 30.028 29.700 0.016 0.000 1.070 142 E HN 0.080 nan 8.360 nan 0.000 0.399 143 E N 3.247 123.465 120.200 0.031 0.000 2.467 143 E HA -0.155 6.749 4.350 4.257 0.000 0.264 143 E C 0.096 176.697 176.600 0.002 0.000 1.020 143 E CA 0.735 57.146 56.400 0.018 0.000 0.945 143 E CB 0.190 29.905 29.700 0.025 0.000 0.942 143 E HN 0.513 nan 8.360 nan 0.000 0.449 144 N N 0.309 119.006 118.700 -0.005 0.000 2.965 144 N HA -0.209 7.085 4.740 4.257 0.000 0.232 144 N C -0.646 174.851 175.510 -0.022 0.000 0.913 144 N CA 1.203 54.245 53.050 -0.012 0.000 0.981 144 N CB -1.999 36.481 38.487 -0.011 0.000 1.077 144 N HN 0.566 nan 8.380 nan 0.000 0.589 145 S N 0.106 115.788 115.700 -0.030 0.000 2.603 145 S HA 0.290 7.314 4.470 4.257 0.000 0.268 145 S C 1.325 175.891 174.600 -0.056 0.000 1.317 145 S CA -0.418 57.755 58.200 -0.044 0.000 1.012 145 S CB 2.141 65.307 63.200 -0.057 0.000 0.926 145 S HN 0.035 nan 8.310 nan 0.000 0.539 146 Q N 0.979 120.743 119.800 -0.058 0.000 2.096 146 Q HA -0.026 6.868 4.340 4.257 0.000 0.204 146 Q C -0.589 175.358 176.000 -0.088 0.000 0.982 146 Q CA 1.877 57.642 55.803 -0.064 0.000 0.850 146 Q CB -2.009 26.694 28.738 -0.058 0.000 0.901 146 Q HN 0.641 nan 8.270 nan 0.000 0.422 147 P HA -0.142 nan 4.420 nan 0.000 0.215 147 P C 1.228 178.421 177.300 -0.179 0.000 1.153 147 P CA 1.414 64.418 63.100 -0.161 0.000 0.853 147 P CB -0.052 31.530 31.700 -0.197 0.000 0.788 148 R N 0.181 120.590 120.500 -0.150 0.000 2.081 148 R HA -0.123 6.771 4.340 4.257 0.000 0.235 148 R C 2.301 178.556 176.300 -0.075 0.000 1.131 148 R CA 1.584 57.611 56.100 -0.121 0.000 0.960 148 R CB -1.157 29.098 30.300 -0.075 0.000 0.856 148 R HN -0.114 nan 8.270 nan 0.000 0.436 149 R N 0.782 121.245 120.500 -0.061 0.000 2.081 149 R HA -0.018 6.876 4.340 4.257 0.000 0.235 149 R C 1.507 177.777 176.300 -0.050 0.000 1.131 149 R CA 1.991 58.067 56.100 -0.040 0.000 0.960 149 R CB -0.760 29.518 30.300 -0.037 0.000 0.856 149 R HN 0.323 nan 8.270 nan 0.000 0.436 150 N N 0.459 119.112 118.700 -0.078 0.000 2.166 150 N HA -0.160 7.134 4.740 4.257 0.000 0.186 150 N C 1.535 177.000 175.510 -0.075 0.000 1.019 150 N CA 1.308 54.305 53.050 -0.089 0.000 0.856 150 N CB -0.387 38.037 38.487 -0.105 0.000 0.993 150 N HN 0.220 nan 8.380 nan 0.000 0.426 151 L N 1.249 122.423 121.223 -0.080 0.000 2.093 151 L HA -0.058 6.836 4.340 4.257 0.000 0.208 151 L C 1.936 178.825 176.870 0.031 0.000 1.085 151 L CA 1.645 56.465 54.840 -0.033 0.000 0.755 151 L CB -1.090 40.919 42.059 -0.084 0.000 0.904 151 L HN 0.056 nan 8.230 nan 0.000 0.435 152 T N -0.452 114.114 114.554 0.020 0.000 2.708 152 T HA -0.246 6.658 4.350 4.257 0.000 0.266 152 T C 1.878 176.611 174.700 0.054 0.000 1.037 152 T CA 1.824 63.956 62.100 0.054 0.000 1.146 152 T CB -0.202 68.695 68.868 0.048 0.000 0.865 152 T HN 0.349 nan 8.240 nan 0.000 0.435 153 K N 0.530 120.937 120.400 0.012 0.000 2.057 153 K HA -0.045 6.829 4.320 4.257 0.000 0.207 153 K C 2.140 178.712 176.600 -0.046 0.000 1.049 153 K CA 0.915 57.194 56.287 -0.014 0.000 0.931 153 K CB -0.195 32.230 32.500 -0.125 0.000 0.714 153 K HN 0.153 nan 8.250 nan 0.000 0.440 154 L N 1.140 122.329 121.223 -0.057 0.000 2.083 154 L HA -0.136 6.758 4.340 4.257 0.000 0.209 154 L C 2.288 179.177 176.870 0.031 0.000 1.083 154 L CA 1.530 56.310 54.840 -0.100 0.000 0.752 154 L CB -1.121 40.930 42.059 -0.013 0.000 0.899 154 L HN 0.245 nan 8.230 nan 0.000 0.433 155 S N 0.083 115.880 115.700 0.162 0.000 2.368 155 S HA -0.155 6.869 4.470 4.257 0.000 0.225 155 S C 1.953 176.632 174.600 0.131 0.000 1.030 155 S CA 0.961 59.302 58.200 0.236 0.000 0.999 155 S CB -0.174 63.133 63.200 0.178 0.000 0.844 155 S HN 0.207 nan 8.310 nan 0.000 0.459 156 L N 1.457 122.707 121.223 0.045 0.000 2.046 156 L HA -0.025 6.869 4.340 4.257 0.000 0.208 156 L C 2.098 178.803 176.870 -0.276 0.000 1.077 156 L CA 1.395 56.173 54.840 -0.104 0.000 0.747 156 L CB -0.805 41.282 42.059 0.048 0.000 0.896 156 L HN 0.306 nan 8.230 nan 0.000 0.432 157 I N -1.709 118.810 120.570 -0.084 0.000 2.208 157 I HA -0.328 6.396 4.170 4.257 0.000 0.245 157 I C 2.300 178.368 176.117 -0.081 0.000 1.097 157 I CA 1.282 62.541 61.300 -0.068 0.000 1.363 157 I CB -0.385 37.492 38.000 -0.205 0.000 1.051 157 I HN 0.118 nan 8.210 nan 0.000 0.413 158 F N 0.513 120.477 119.950 0.024 0.000 2.171 158 F HA -0.230 6.852 4.527 4.258 0.000 0.300 158 F C 2.937 178.779 175.800 0.070 0.000 1.090 158 F CA 1.628 59.658 58.000 0.049 0.000 1.293 158 F CB -0.941 38.081 39.000 0.036 0.000 1.013 158 F HN 0.008 nan 8.300 nan 0.000 0.486 159 S N -0.953 114.852 115.700 0.176 0.000 2.356 159 S HA -0.198 6.826 4.470 4.257 0.000 0.223 159 S C 2.150 176.871 174.600 0.202 0.000 1.032 159 S CA 1.356 59.633 58.200 0.128 0.000 1.005 159 S CB -0.374 62.841 63.200 0.024 0.000 0.867 159 S HN 0.367 nan 8.310 nan 0.000 0.449 160 H N 1.076 120.273 119.070 0.211 0.000 2.387 160 H HA 0.024 7.137 4.556 4.261 0.000 0.299 160 H C 2.182 177.647 175.328 0.228 0.000 1.090 160 H CA 1.575 57.761 56.048 0.229 0.000 1.332 160 H CB -0.704 29.195 29.762 0.228 0.000 1.386 160 H HN 0.465 nan 8.280 nan 0.000 0.516 161 M N -0.378 119.433 119.600 0.351 0.000 2.086 161 M HA -0.136 6.898 4.480 4.257 0.000 0.261 161 M C 2.368 178.908 176.300 0.399 0.000 1.067 161 M CA 1.174 56.712 55.300 0.396 0.000 1.116 161 M CB -0.268 32.530 32.600 0.331 0.000 1.348 161 M HN 0.143 nan 8.290 nan 0.000 0.407 162 L N 0.752 122.160 121.223 0.308 0.000 2.046 162 L HA -0.070 6.824 4.340 4.257 0.000 0.208 162 L C 2.549 179.445 176.870 0.042 0.000 1.077 162 L CA 2.096 57.051 54.840 0.191 0.000 0.747 162 L CB -0.898 41.261 42.059 0.166 0.000 0.896 162 L HN 0.204 nan 8.230 nan 0.000 0.432 163 A N -0.885 121.980 122.820 0.075 0.000 1.902 163 A HA -0.272 6.602 4.320 4.257 0.000 0.217 163 A C 2.342 179.664 177.584 -0.437 0.000 1.181 163 A CA 1.860 53.903 52.037 0.010 0.000 0.623 163 A CB -0.737 18.424 19.000 0.268 0.000 0.818 163 A HN 0.632 nan 8.150 nan 0.000 0.443 164 E N -0.621 119.205 120.200 -0.622 0.000 2.051 164 E HA -0.198 6.706 4.350 4.257 0.000 0.192 164 E C 1.947 178.235 176.600 -0.520 0.000 0.991 164 E CA 1.329 57.025 56.400 -1.174 0.000 0.799 164 E CB -0.205 29.258 29.700 -0.395 0.000 0.748 164 E HN 0.437 nan 8.360 nan 0.000 0.449 165 L N 1.596 122.705 121.223 -0.189 0.000 2.042 165 L HA -0.197 6.697 4.340 4.257 0.000 0.210 165 L C 2.085 178.947 176.870 -0.014 0.000 1.076 165 L CA 1.896 56.664 54.840 -0.120 0.000 0.749 165 L CB -0.214 41.640 42.059 -0.341 0.000 0.893 165 L HN -0.008 nan 8.230 nan 0.000 0.432 166 K N -1.011 119.275 120.400 -0.190 0.000 2.211 166 K HA -0.026 6.848 4.320 4.257 0.000 0.203 166 K C 1.938 178.516 176.600 -0.036 0.000 1.050 166 K CA 0.941 57.098 56.287 -0.217 0.000 0.945 166 K CB -0.458 31.849 32.500 -0.322 0.000 0.732 166 K HN 0.549 nan 8.250 nan 0.000 0.451 167 G N 1.117 109.856 108.800 -0.102 0.000 2.430 167 G HA2 -0.134 6.380 3.960 4.257 0.000 0.216 167 G HA3 -0.134 6.380 3.960 4.257 0.000 0.216 167 G C 1.377 176.324 174.900 0.078 0.000 1.146 167 G CA 0.227 45.372 45.100 0.074 0.000 0.793 167 G HN 0.053 nan 8.290 nan 0.000 0.537 168 I N -0.527 119.977 120.570 -0.110 0.000 2.703 168 I HA 0.250 6.974 4.170 4.257 0.000 0.259 168 I C 0.413 176.361 176.117 -0.281 0.000 1.151 168 I CA 0.391 61.531 61.300 -0.267 0.000 1.470 168 I CB -0.466 37.182 38.000 -0.586 0.000 1.112 168 I HN 0.021 nan 8.210 nan 0.000 0.437 169 F N 3.341 123.323 119.950 0.053 0.000 2.664 169 F HA 0.328 7.409 4.527 4.257 0.000 0.322 169 F C -2.095 173.830 175.800 0.207 0.000 1.324 169 F CA -2.179 55.921 58.000 0.167 0.000 1.154 169 F CB 0.232 39.378 39.000 0.244 0.000 1.236 169 F HN -0.111 nan 8.300 nan 0.000 0.532 170 P HA 0.010 nan 4.420 nan 0.000 0.267 170 P C 0.431 177.840 177.300 0.182 0.000 1.205 170 P CA 0.715 63.918 63.100 0.173 0.000 0.765 170 P CB 1.497 33.235 31.700 0.064 0.000 0.828 171 S N 2.274 118.102 115.700 0.214 0.000 3.261 171 S HA -0.207 6.817 4.470 4.257 0.000 0.287 171 S C 1.219 175.877 174.600 0.096 0.000 1.281 171 S CA 1.695 59.976 58.200 0.136 0.000 1.053 171 S CB -1.968 61.275 63.200 0.071 0.000 1.251 171 S HN 1.069 nan 8.310 nan 0.000 0.659 172 G N -0.889 107.989 108.800 0.131 0.000 2.194 172 G HA2 -0.251 6.263 3.960 4.257 0.000 0.236 172 G HA3 -0.251 6.263 3.960 4.257 0.000 0.236 172 G C -0.222 174.884 174.900 0.343 0.000 0.987 172 G CA 0.252 45.389 45.100 0.061 0.000 0.635 172 G HN 1.051 nan 8.290 nan 0.000 0.520 173 L N 0.980 122.393 121.223 0.318 0.000 2.317 173 L HA 0.834 7.728 4.340 4.257 0.000 0.281 173 L C 0.240 177.260 176.870 0.251 0.000 1.024 173 L CA -1.522 53.523 54.840 0.342 0.000 0.810 173 L CB 0.878 42.985 42.059 0.081 0.000 1.240 173 L HN 0.180 nan 8.230 nan 0.000 0.427 174 F N 4.153 124.127 119.950 0.040 0.000 2.602 174 F HA 0.157 7.227 4.527 4.238 0.000 0.385 174 F C 0.690 176.331 175.800 -0.266 0.000 1.063 174 F CA 0.643 58.309 58.000 -0.556 0.000 1.233 174 F CB 0.430 39.201 39.000 -0.380 0.000 1.067 174 F HN 0.573 nan 8.300 nan 0.000 0.564 175 Q N 4.525 123.707 119.800 -1.031 0.000 2.057 175 Q HA 0.164 7.058 4.340 4.257 0.000 0.216 175 Q C 1.717 177.218 176.000 -0.832 0.000 0.788 175 Q CA 0.509 55.883 55.803 -0.715 0.000 1.053 175 Q CB 0.882 29.425 28.738 -0.324 0.000 1.210 175 Q HN 0.975 nan 8.270 nan 0.000 0.455 176 G N 2.389 110.207 108.800 -1.636 0.000 2.442 176 G HA2 -0.275 6.239 3.960 4.257 0.000 0.219 176 G HA3 -0.275 6.239 3.960 4.257 0.000 0.219 176 G C 1.123 175.822 174.900 -0.335 0.000 1.141 176 G CA 1.339 45.924 45.100 -0.858 0.000 0.763 176 G HN 0.458 nan 8.290 nan 0.000 0.554 177 D N 0.635 120.844 120.400 -0.318 0.000 2.263 177 D HA -0.130 7.064 4.640 4.257 0.000 0.208 177 D C 1.851 178.149 176.300 -0.004 0.000 0.971 177 D CA 1.624 55.621 54.000 -0.005 0.000 0.867 177 D CB -0.717 40.135 40.800 0.086 0.000 0.929 177 D HN 0.461 nan 8.370 nan 0.000 0.492 178 T N -3.320 111.187 114.554 -0.078 0.000 3.132 178 T HA 0.184 7.088 4.350 4.257 0.000 0.274 178 T C 0.279 174.953 174.700 -0.043 0.000 1.011 178 T CA -0.902 61.171 62.100 -0.046 0.000 0.899 178 T CB -0.990 67.833 68.868 -0.076 0.000 1.089 178 T HN 0.010 nan 8.240 nan 0.000 0.543 179 F N 3.466 123.321 119.950 -0.158 0.000 2.623 179 F HA 0.258 7.376 4.527 4.318 0.000 0.383 179 F C 0.656 176.399 175.800 -0.095 0.000 1.077 179 F CA -0.385 57.528 58.000 -0.145 0.000 1.268 179 F CB 0.462 39.355 39.000 -0.178 0.000 1.053 179 F HN 0.024 nan 8.300 nan 0.000 0.571 180 R N 7.568 127.590 120.500 -0.796 0.000 2.204 180 R HA 0.363 7.257 4.340 4.257 0.000 0.341 180 R C -0.566 175.471 176.300 -0.439 0.000 1.035 180 R CA -0.557 55.260 56.100 -0.471 0.000 0.887 180 R CB 0.521 30.600 30.300 -0.369 0.000 1.114 180 R HN 0.618 nan 8.270 nan 0.000 0.473 181 I N 2.569 123.097 120.570 -0.070 0.000 2.533 181 I HA -0.072 6.652 4.170 4.257 0.000 0.284 181 I C 1.509 177.617 176.117 -0.016 0.000 1.109 181 I CA 0.190 61.529 61.300 0.065 0.000 1.412 181 I CB 1.406 39.529 38.000 0.204 0.000 1.396 181 I HN 0.674 nan 8.210 nan 0.000 0.543 182 T N 4.693 119.225 114.554 -0.036 0.000 2.607 182 T HA -0.120 6.784 4.350 4.257 0.000 0.267 182 T C 0.816 175.502 174.700 -0.023 0.000 1.049 182 T CA 1.172 63.241 62.100 -0.052 0.000 1.162 182 T CB -0.069 68.760 68.868 -0.065 0.000 0.863 182 T HN 0.382 nan 8.240 nan 0.000 0.424 183 K N 1.809 122.205 120.400 -0.006 0.000 2.312 183 K HA 0.520 7.393 4.320 4.257 0.000 0.287 183 K C 1.201 177.807 176.600 0.010 0.000 1.062 183 K CA -0.134 56.161 56.287 0.013 0.000 0.934 183 K CB 0.835 33.359 32.500 0.042 0.000 1.027 183 K HN 0.198 nan 8.250 nan 0.000 0.478 184 A N 3.948 126.773 122.820 0.008 0.000 1.903 184 A HA -0.245 6.629 4.320 4.257 0.000 0.219 184 A C 1.471 179.032 177.584 -0.038 0.000 1.191 184 A CA 1.896 53.933 52.037 -0.001 0.000 0.638 184 A CB -0.221 18.784 19.000 0.008 0.000 0.823 184 A HN 0.739 nan 8.150 nan 0.000 0.451 185 D N -0.113 120.245 120.400 -0.069 0.000 2.117 185 D HA -0.073 7.121 4.640 4.257 0.000 0.197 185 D C 2.245 178.191 176.300 -0.590 0.000 0.987 185 D CA 1.537 55.393 54.000 -0.240 0.000 0.829 185 D CB -0.452 40.267 40.800 -0.135 0.000 0.961 185 D HN 0.474 nan 8.370 nan 0.000 0.460 186 A N 1.326 123.868 122.820 -0.463 0.000 1.898 186 A HA -0.019 6.855 4.320 4.257 0.000 0.216 186 A C 2.370 180.061 177.584 0.178 0.000 1.181 186 A CA 2.061 53.876 52.037 -0.370 0.000 0.620 186 A CB -0.651 18.314 19.000 -0.058 0.000 0.819 186 A HN 0.234 nan 8.150 nan 0.000 0.442 187 A N -0.322 122.582 122.820 0.139 0.000 1.908 187 A HA -0.185 6.689 4.320 4.257 0.000 0.218 187 A C 1.969 179.648 177.584 0.158 0.000 1.181 187 A CA 1.675 53.834 52.037 0.203 0.000 0.627 187 A CB -0.475 18.587 19.000 0.105 0.000 0.818 187 A HN 0.534 nan 8.150 nan 0.000 0.445 188 E N -1.113 119.114 120.200 0.044 0.000 2.051 188 E HA -0.199 6.705 4.350 4.257 0.000 0.192 188 E C 1.814 178.423 176.600 0.014 0.000 0.991 188 E CA 1.369 57.778 56.400 0.016 0.000 0.799 188 E CB -0.407 29.282 29.700 -0.019 0.000 0.748 188 E HN 0.736 nan 8.360 nan 0.000 0.449 189 F N 0.918 120.790 119.950 -0.130 0.000 2.095 189 F HA -0.227 6.827 4.527 4.213 0.000 0.298 189 F C 2.305 178.069 175.800 -0.059 0.000 1.104 189 F CA 1.592 59.538 58.000 -0.089 0.000 1.232 189 F CB -0.311 38.622 39.000 -0.111 0.000 0.987 189 F HN 0.122 nan 8.300 nan 0.000 0.475 190 W N 2.186 123.397 121.300 -0.149 0.000 2.338 190 W HA -0.248 4.330 4.660 -0.136 0.000 0.304 190 W C 2.612 179.006 176.519 -0.207 0.000 1.212 190 W CA 2.224 59.441 57.345 -0.213 0.000 1.264 190 W CB -0.669 28.774 29.460 -0.030 0.000 1.142 190 W HN 0.136 nan 8.180 nan 0.000 0.512 191 R N 0.893 121.441 120.500 0.080 0.000 2.073 191 R HA -0.181 6.713 4.340 4.257 0.000 0.234 191 R C 2.405 178.592 176.300 -0.189 0.000 1.134 191 R CA 2.077 58.181 56.100 0.007 0.000 0.952 191 R CB -0.396 29.935 30.300 0.052 0.000 0.850 191 R HN 0.043 nan 8.270 nan 0.000 0.433 192 K N -0.215 120.017 120.400 -0.280 0.000 2.026 192 K HA -0.108 6.766 4.320 4.257 0.000 0.208 192 K C 2.113 178.394 176.600 -0.531 0.000 1.048 192 K CA 1.564 57.648 56.287 -0.337 0.000 0.929 192 K CB -0.145 32.175 32.500 -0.300 0.000 0.713 192 K HN 0.256 nan 8.250 nan 0.000 0.439 193 A N 0.249 122.505 122.820 -0.939 0.000 1.930 193 A HA -0.021 6.853 4.320 4.257 0.000 0.215 193 A C 1.257 178.064 177.584 -1.295 0.000 1.176 193 A CA 1.077 52.324 52.037 -1.316 0.000 0.632 193 A CB -0.082 17.628 19.000 -2.150 0.000 0.819 193 A HN 0.254 nan 8.150 nan 0.000 0.445 194 F N -1.525 118.030 119.950 -0.657 0.000 2.781 194 F HA 0.434 7.631 4.527 4.450 0.000 0.322 194 F C 1.661 177.280 175.800 -0.303 0.000 1.108 194 F CA -0.248 57.410 58.000 -0.571 0.000 1.179 194 F CB -0.244 38.142 39.000 -1.024 0.000 1.072 194 F HN 0.406 nan 8.300 nan 0.000 0.545 195 G N 1.489 110.225 108.800 -0.105 0.000 2.629 195 G HA2 -0.363 6.151 3.960 4.257 0.000 0.313 195 G HA3 -0.363 6.151 3.960 4.257 0.000 0.313 195 G C 0.942 175.940 174.900 0.163 0.000 1.217 195 G CA 0.735 45.847 45.100 0.020 0.000 0.994 195 G HN 0.395 nan 8.290 nan 0.000 0.549 196 E N 1.240 121.545 120.200 0.175 0.000 2.476 196 E HA 0.160 7.064 4.350 4.257 0.000 0.196 196 E C 0.582 177.363 176.600 0.301 0.000 1.029 196 E CA -0.213 56.328 56.400 0.235 0.000 0.896 196 E CB 0.239 30.033 29.700 0.157 0.000 1.012 196 E HN 0.416 nan 8.360 nan 0.000 0.475 197 K N 0.664 121.254 120.400 0.318 0.000 2.485 197 K HA 0.024 6.898 4.320 4.257 0.000 0.277 197 K C 0.839 177.722 176.600 0.472 0.000 0.990 197 K CA 0.369 56.850 56.287 0.325 0.000 0.994 197 K CB 0.742 33.365 32.500 0.205 0.000 0.906 197 K HN -0.086 nan 8.250 nan 0.000 0.488 198 T N 1.703 116.466 114.554 0.348 0.000 3.044 198 T HA 0.142 7.046 4.350 4.257 0.000 0.255 198 T C 0.444 175.308 174.700 0.273 0.000 1.073 198 T CA 0.332 62.582 62.100 0.250 0.000 1.125 198 T CB 0.088 69.101 68.868 0.242 0.000 0.908 198 T HN 0.499 nan 8.240 nan 0.000 0.480 199 I N 1.563 122.318 120.570 0.309 0.000 2.752 199 I HA 0.550 7.274 4.170 4.257 0.000 0.295 199 I C -1.944 174.280 176.117 0.178 0.000 1.219 199 I CA -1.202 60.265 61.300 0.279 0.000 1.030 199 I CB 2.113 40.266 38.000 0.256 0.000 1.259 199 I HN -0.073 nan 8.210 nan 0.000 0.423 200 V N 3.278 123.289 119.914 0.161 0.000 2.971 200 V HA 0.724 7.398 4.120 4.257 0.000 0.309 200 V C -2.911 173.328 176.094 0.242 0.000 1.130 200 V CA -2.215 60.114 62.300 0.048 0.000 0.964 200 V CB 1.514 33.061 31.823 -0.460 0.000 1.029 200 V HN 0.532 nan 8.190 nan 0.000 0.427 201 P HA 0.044 nan 4.420 nan 0.000 0.269 201 P C 0.572 177.923 177.300 0.085 0.000 1.209 201 P CA -0.040 63.091 63.100 0.051 0.000 0.776 201 P CB 0.451 32.148 31.700 -0.006 0.000 0.876 202 W N 3.290 124.547 121.300 -0.072 0.000 2.304 202 W HA -0.298 6.902 4.660 4.233 0.000 0.315 202 W C 0.962 177.542 176.519 0.103 0.000 1.233 202 W CA 1.627 58.995 57.345 0.039 0.000 1.261 202 W CB -0.457 28.991 29.460 -0.019 0.000 1.150 202 W HN 0.249 nan 8.180 nan 0.000 0.494 203 K N 0.681 120.964 120.400 -0.196 0.000 2.044 203 K HA -0.227 6.647 4.320 4.257 0.000 0.210 203 K C 2.412 178.866 176.600 -0.244 0.000 1.049 203 K CA 2.169 58.292 56.287 -0.273 0.000 0.927 203 K CB -1.310 31.149 32.500 -0.069 0.000 0.713 203 K HN 0.085 nan 8.250 nan 0.000 0.443 204 S N -0.394 115.244 115.700 -0.103 0.000 2.368 204 S HA -0.135 6.889 4.470 4.257 0.000 0.225 204 S C 1.813 176.436 174.600 0.039 0.000 1.030 204 S CA 0.968 59.161 58.200 -0.011 0.000 0.999 204 S CB -0.416 62.812 63.200 0.046 0.000 0.844 204 S HN 0.332 nan 8.310 nan 0.000 0.459 205 F N 3.101 122.957 119.950 -0.158 0.000 2.102 205 F HA 0.002 7.077 4.527 4.247 0.000 0.298 205 F C 2.555 178.239 175.800 -0.192 0.000 1.105 205 F CA 1.965 59.931 58.000 -0.057 0.000 1.239 205 F CB -0.574 38.362 39.000 -0.106 0.000 0.991 205 F HN 0.114 nan 8.300 nan 0.000 0.474 206 R N 0.635 120.736 120.500 -0.666 0.000 2.083 206 R HA -0.222 6.672 4.340 4.257 0.000 0.237 206 R C 2.134 178.225 176.300 -0.349 0.000 1.137 206 R CA 2.348 58.020 56.100 -0.713 0.000 0.951 206 R CB -0.746 28.962 30.300 -0.986 0.000 0.851 206 R HN 0.476 nan 8.270 nan 0.000 0.434 207 Q N -0.331 119.311 119.800 -0.263 0.000 2.061 207 Q HA -0.132 6.762 4.340 4.257 0.000 0.204 207 Q C 2.213 178.167 176.000 -0.077 0.000 0.984 207 Q CA 1.858 57.580 55.803 -0.134 0.000 0.846 207 Q CB -0.207 28.465 28.738 -0.109 0.000 0.902 207 Q HN 0.464 nan 8.270 nan 0.000 0.421 208 A N 0.927 123.684 122.820 -0.104 0.000 1.877 208 A HA -0.185 6.689 4.320 4.257 0.000 0.216 208 A C 2.076 179.702 177.584 0.070 0.000 1.186 208 A CA 1.275 53.257 52.037 -0.092 0.000 0.620 208 A CB -0.687 18.166 19.000 -0.246 0.000 0.822 208 A HN 0.337 nan 8.150 nan 0.000 0.443 209 L N -0.677 120.492 121.223 -0.091 0.000 2.046 209 L HA -0.196 6.698 4.340 4.257 0.000 0.208 209 L C 2.396 179.219 176.870 -0.079 0.000 1.077 209 L CA 2.552 57.278 54.840 -0.190 0.000 0.747 209 L CB -0.775 40.975 42.059 -0.515 0.000 0.896 209 L HN 0.650 nan 8.230 nan 0.000 0.432 210 H N -0.502 118.491 119.070 -0.128 0.000 2.422 210 H HA -0.154 6.954 4.556 4.252 0.000 0.298 210 H C 1.718 177.020 175.328 -0.042 0.000 1.098 210 H CA 1.618 57.624 56.048 -0.070 0.000 1.315 210 H CB 0.377 30.097 29.762 -0.070 0.000 1.382 210 H HN 0.440 nan 8.280 nan 0.000 0.523 211 E N 0.119 120.311 120.200 -0.014 0.000 2.153 211 E HA -0.080 6.824 4.350 4.257 0.000 0.194 211 E C 2.355 178.901 176.600 -0.089 0.000 0.988 211 E CA 0.720 57.096 56.400 -0.040 0.000 0.811 211 E CB 0.130 29.836 29.700 0.010 0.000 0.746 211 E HN 0.381 nan 8.360 nan 0.000 0.466 212 V N -0.259 119.605 119.914 -0.083 0.000 2.922 212 V HA -0.003 6.671 4.120 4.257 0.000 0.242 212 V C 0.484 176.303 176.094 -0.458 0.000 1.094 212 V CA 0.539 62.726 62.300 -0.188 0.000 1.106 212 V CB 0.119 31.922 31.823 -0.033 0.000 0.799 212 V HN 0.162 nan 8.190 nan 0.000 0.474 213 H N 0.399 119.341 119.070 -0.213 0.000 2.675 213 H HA 0.352 7.458 4.556 4.250 0.000 0.258 213 H C -2.695 172.493 175.328 -0.233 0.000 1.271 213 H CA -2.500 53.400 56.048 -0.247 0.000 1.462 213 H CB 0.982 30.539 29.762 -0.342 0.000 1.467 213 H HN 0.239 nan 8.280 nan 0.000 0.501 214 P HA -0.037 nan 4.420 nan 0.000 0.261 214 P C 0.217 177.522 177.300 0.009 0.000 1.173 214 P CA 0.561 63.468 63.100 -0.320 0.000 0.760 214 P CB 0.696 32.249 31.700 -0.244 0.000 0.783 215 I N 2.361 123.084 120.570 0.256 0.000 2.321 215 I HA 0.091 6.815 4.170 4.257 0.000 0.291 215 I C 1.299 177.570 176.117 0.256 0.000 0.998 215 I CA 0.073 61.539 61.300 0.276 0.000 1.227 215 I CB 1.242 39.411 38.000 0.282 0.000 1.368 215 I HN 0.297 nan 8.210 nan 0.000 0.466 216 S N 2.985 118.795 115.700 0.184 0.000 2.436 216 S HA -0.014 7.010 4.470 4.257 0.000 0.228 216 S C 0.603 175.273 174.600 0.118 0.000 1.014 216 S CA 0.572 58.857 58.200 0.141 0.000 0.950 216 S CB -0.035 63.229 63.200 0.107 0.000 0.784 216 S HN 0.861 nan 8.310 nan 0.000 0.504 217 S N -1.536 114.239 115.700 0.126 0.000 2.625 217 S HA 0.630 7.654 4.470 4.257 0.000 0.271 217 S C 0.890 175.557 174.600 0.112 0.000 1.161 217 S CA -0.315 57.945 58.200 0.100 0.000 0.820 217 S CB 0.977 64.229 63.200 0.087 0.000 1.137 217 S HN 0.087 nan 8.310 nan 0.000 0.470 218 G N 0.437 109.291 108.800 0.089 0.000 2.418 218 G HA2 -0.021 6.493 3.960 4.257 0.000 0.217 218 G HA3 -0.021 6.493 3.960 4.257 0.000 0.217 218 G C 1.125 176.094 174.900 0.117 0.000 1.158 218 G CA 0.782 45.941 45.100 0.099 0.000 0.771 218 G HN 0.641 nan 8.290 nan 0.000 0.545 219 L N 0.067 121.349 121.223 0.099 0.000 2.083 219 L HA -0.040 6.854 4.340 4.257 0.000 0.209 219 L C 2.757 179.716 176.870 0.148 0.000 1.083 219 L CA 1.365 56.265 54.840 0.101 0.000 0.752 219 L CB -0.287 41.816 42.059 0.073 0.000 0.899 219 L HN 0.360 nan 8.230 nan 0.000 0.433 220 E N 0.356 120.662 120.200 0.176 0.000 2.072 220 E HA -0.239 6.665 4.350 4.257 0.000 0.191 220 E C 2.233 179.042 176.600 0.348 0.000 0.985 220 E CA 1.111 57.678 56.400 0.278 0.000 0.801 220 E CB 0.027 29.890 29.700 0.272 0.000 0.750 220 E HN 0.456 nan 8.360 nan 0.000 0.452 221 A N 1.034 124.020 122.820 0.276 0.000 1.908 221 A HA -0.201 6.673 4.320 4.257 0.000 0.218 221 A C 2.152 179.892 177.584 0.260 0.000 1.181 221 A CA 1.657 53.898 52.037 0.339 0.000 0.627 221 A CB -0.399 18.809 19.000 0.347 0.000 0.818 221 A HN 0.280 nan 8.150 nan 0.000 0.445 222 M N -0.499 119.196 119.600 0.158 0.000 2.175 222 M HA -0.058 6.976 4.480 4.257 0.000 0.264 222 M C 2.479 178.806 176.300 0.045 0.000 1.063 222 M CA 1.464 56.780 55.300 0.027 0.000 1.119 222 M CB -1.579 31.042 32.600 0.036 0.000 1.377 222 M HN 0.485 nan 8.290 nan 0.000 0.415 223 A N 0.133 123.067 122.820 0.191 0.000 1.930 223 A HA -0.136 6.738 4.320 4.257 0.000 0.217 223 A C 2.231 180.068 177.584 0.422 0.000 1.175 223 A CA 1.225 53.452 52.037 0.315 0.000 0.627 223 A CB -0.827 18.394 19.000 0.368 0.000 0.815 223 A HN 0.403 nan 8.150 nan 0.000 0.443 224 L N 0.078 121.475 121.223 0.289 0.000 2.017 224 L HA -0.127 6.767 4.340 4.257 0.000 0.208 224 L C 2.308 179.026 176.870 -0.253 0.000 1.073 224 L CA 2.642 57.348 54.840 -0.224 0.000 0.745 224 L CB -0.606 41.254 42.059 -0.331 0.000 0.894 224 L HN 0.461 nan 8.230 nan 0.000 0.432 225 K N -0.700 119.431 120.400 -0.448 0.000 2.032 225 K HA -0.213 6.661 4.320 4.257 0.000 0.209 225 K C 2.194 178.582 176.600 -0.352 0.000 1.048 225 K CA 1.868 57.621 56.287 -0.891 0.000 0.927 225 K CB -0.267 31.320 32.500 -1.522 0.000 0.712 225 K HN 0.615 nan 8.250 nan 0.000 0.441 226 S N -0.455 115.160 115.700 -0.141 0.000 2.400 226 S HA -0.135 6.889 4.470 4.257 0.000 0.232 226 S C 1.882 176.614 174.600 0.220 0.000 1.025 226 S CA 1.778 60.020 58.200 0.069 0.000 0.993 226 S CB -0.632 62.651 63.200 0.137 0.000 0.808 226 S HN 0.340 nan 8.310 nan 0.000 0.478 227 T N 2.555 117.228 114.554 0.198 0.000 2.809 227 T HA 0.232 7.136 4.350 4.257 0.000 0.260 227 T C 1.778 176.584 174.700 0.178 0.000 1.039 227 T CA 1.383 63.657 62.100 0.290 0.000 1.141 227 T CB -0.365 68.773 68.868 0.451 0.000 0.869 227 T HN 0.465 nan 8.240 nan 0.000 0.437 228 I N 0.815 121.368 120.570 -0.028 0.000 2.584 228 I HA 0.035 6.759 4.170 4.257 0.000 0.255 228 I C 1.096 177.212 176.117 -0.002 0.000 1.145 228 I CA 0.510 61.764 61.300 -0.078 0.000 1.462 228 I CB -0.150 37.622 38.000 -0.380 0.000 1.102 228 I HN 0.043 nan 8.210 nan 0.000 0.433 229 D N 1.758 122.159 120.400 0.003 0.000 2.671 229 D HA 0.051 7.245 4.640 4.257 0.000 0.228 229 D C 1.158 177.572 176.300 0.190 0.000 1.102 229 D CA 0.082 54.121 54.000 0.066 0.000 1.044 229 D CB 0.307 41.099 40.800 -0.015 0.000 1.113 229 D HN 0.002 nan 8.370 nan 0.000 0.480 230 L N 1.309 122.644 121.223 0.186 0.000 2.131 230 L HA -0.108 6.786 4.340 4.257 0.000 0.210 230 L C 2.599 179.703 176.870 0.390 0.000 1.092 230 L CA 1.592 56.595 54.840 0.271 0.000 0.759 230 L CB -1.028 41.030 42.059 -0.001 0.000 0.903 230 L HN 0.424 nan 8.230 nan 0.000 0.435 231 T N -6.043 108.671 114.554 0.266 0.000 3.129 231 T HA -0.014 6.890 4.350 4.257 0.000 0.251 231 T C 0.999 175.754 174.700 0.092 0.000 1.117 231 T CA 0.202 62.419 62.100 0.196 0.000 1.034 231 T CB -1.025 67.957 68.868 0.191 0.000 0.968 231 T HN 0.263 nan 8.240 nan 0.000 0.526 232 C N 3.525 122.889 119.300 0.106 0.000 3.899 232 C HA -0.114 6.900 4.460 4.257 0.000 0.297 232 C C 1.165 176.154 174.990 -0.002 0.000 1.371 232 C CA 0.652 59.680 59.018 0.017 0.000 2.088 232 C CB -2.873 24.825 27.740 -0.070 0.000 1.346 232 C HN 0.954 nan 8.230 nan 0.000 0.658 233 N N -1.078 117.657 118.700 0.059 0.000 2.170 233 N HA 0.118 7.412 4.740 4.257 0.000 0.222 233 N C 0.156 175.742 175.510 0.125 0.000 1.218 233 N CA 0.592 53.703 53.050 0.101 0.000 0.889 233 N CB 0.111 38.691 38.487 0.155 0.000 1.083 233 N HN 0.577 nan 8.380 nan 0.000 0.520 234 D N -0.948 119.468 120.400 0.026 0.000 3.090 234 D HA -0.209 6.985 4.640 4.257 0.000 0.215 234 D C -1.058 175.157 176.300 -0.142 0.000 1.140 234 D CA 1.000 54.952 54.000 -0.079 0.000 0.937 234 D CB -1.570 39.133 40.800 -0.161 0.000 1.108 234 D HN 0.437 nan 8.370 nan 0.000 0.420 235 Y N -0.671 119.705 120.300 0.126 0.000 2.570 235 Y HA 0.586 7.672 4.550 4.227 0.000 0.345 235 Y C 0.543 176.530 175.900 0.145 0.000 1.014 235 Y CA -1.076 57.114 58.100 0.149 0.000 1.063 235 Y CB 1.443 39.975 38.460 0.120 0.000 1.272 235 Y HN -0.208 nan 8.280 nan 0.000 0.477 236 I N 2.265 123.020 120.570 0.308 0.000 2.411 236 I HA 0.251 6.975 4.170 4.257 0.000 0.284 236 I C -0.151 176.109 176.117 0.237 0.000 1.012 236 I CA -0.655 60.740 61.300 0.159 0.000 1.119 236 I CB 1.106 39.024 38.000 -0.138 0.000 1.261 236 I HN 0.653 nan 8.210 nan 0.000 0.448 237 S N 4.746 120.564 115.700 0.196 0.000 2.652 237 S HA 0.312 7.336 4.470 4.257 0.000 0.270 237 S C 1.118 175.624 174.600 -0.157 0.000 1.243 237 S CA -0.568 57.711 58.200 0.130 0.000 0.999 237 S CB 2.295 65.591 63.200 0.161 0.000 0.973 237 S HN 0.425 nan 8.310 nan 0.000 0.544 238 V N 1.612 121.230 119.914 -0.494 0.000 2.469 238 V HA -0.088 6.586 4.120 4.257 0.000 0.251 238 V C 1.694 177.357 176.094 -0.718 0.000 1.064 238 V CA 2.196 63.835 62.300 -1.102 0.000 1.066 238 V CB -1.113 30.062 31.823 -1.081 0.000 0.667 238 V HN 0.885 nan 8.190 nan 0.000 0.461 239 F N 1.337 120.786 119.950 -0.834 0.000 2.113 239 F HA -0.135 6.926 4.527 4.224 0.000 0.297 239 F C 2.309 177.988 175.800 -0.202 0.000 1.103 239 F CA 2.368 59.994 58.000 -0.624 0.000 1.248 239 F CB -0.244 38.459 39.000 -0.494 0.000 0.999 239 F HN 0.250 nan 8.300 nan 0.000 0.475 240 E N -0.487 119.741 120.200 0.048 0.000 2.110 240 E HA -0.251 6.653 4.350 4.257 0.000 0.193 240 E C 2.069 178.674 176.600 0.008 0.000 0.988 240 E CA 1.500 57.916 56.400 0.026 0.000 0.804 240 E CB -0.501 29.265 29.700 0.110 0.000 0.745 240 E HN 0.514 nan 8.360 nan 0.000 0.458 241 F N 2.178 122.048 119.950 -0.133 0.000 2.134 241 F HA -0.215 6.910 4.527 4.330 0.000 0.299 241 F C 1.917 177.763 175.800 0.078 0.000 1.097 241 F CA 1.930 59.944 58.000 0.023 0.000 1.264 241 F CB -0.201 38.815 39.000 0.028 0.000 1.001 241 F HN -0.071 nan 8.300 nan 0.000 0.479 242 D N 0.310 120.667 120.400 -0.071 0.000 2.104 242 D HA -0.208 6.986 4.640 4.257 0.000 0.194 242 D C 2.219 178.393 176.300 -0.211 0.000 0.994 242 D CA 1.822 55.749 54.000 -0.122 0.000 0.830 242 D CB -0.205 40.610 40.800 0.024 0.000 0.959 242 D HN 0.229 nan 8.370 nan 0.000 0.452 243 I N 0.211 120.608 120.570 -0.288 0.000 2.127 243 I HA -0.211 6.513 4.170 4.257 0.000 0.241 243 I C 2.312 178.325 176.117 -0.173 0.000 1.075 243 I CA 0.990 62.115 61.300 -0.292 0.000 1.334 243 I CB -1.381 36.407 38.000 -0.353 0.000 1.040 243 I HN 0.123 nan 8.210 nan 0.000 0.405 244 F N 2.272 122.111 119.950 -0.184 0.000 2.102 244 F HA -0.286 6.798 4.527 4.262 0.000 0.298 244 F C 2.812 178.623 175.800 0.018 0.000 1.105 244 F CA 2.409 60.394 58.000 -0.026 0.000 1.239 244 F CB -0.463 38.539 39.000 0.003 0.000 0.991 244 F HN 0.200 nan 8.300 nan 0.000 0.474 245 T N -1.816 112.715 114.554 -0.039 0.000 2.915 245 T HA -0.154 6.750 4.350 4.257 0.000 0.269 245 T C 2.173 176.827 174.700 -0.077 0.000 1.071 245 T CA 1.185 63.254 62.100 -0.053 0.000 1.132 245 T CB -0.526 68.257 68.868 -0.141 0.000 0.878 245 T HN 0.340 nan 8.240 nan 0.000 0.479 246 R N 0.457 120.869 120.500 -0.146 0.000 2.073 246 R HA 0.190 7.084 4.340 4.257 0.000 0.229 246 R C 2.469 178.650 176.300 -0.198 0.000 1.120 246 R CA 0.819 56.833 56.100 -0.144 0.000 0.967 246 R CB -0.374 29.823 30.300 -0.172 0.000 0.862 246 R HN 0.404 nan 8.270 nan 0.000 0.436 247 L N -0.519 120.485 121.223 -0.365 0.000 2.093 247 L HA -0.117 6.777 4.340 4.257 0.000 0.208 247 L C 1.036 177.606 176.870 -0.500 0.000 1.085 247 L CA 1.165 55.661 54.840 -0.573 0.000 0.755 247 L CB -0.080 41.337 42.059 -1.070 0.000 0.904 247 L HN 0.144 nan 8.230 nan 0.000 0.435 248 F N -0.318 119.502 119.950 -0.218 0.000 2.684 248 F HA 0.149 7.225 4.527 4.248 0.000 0.298 248 F C 1.156 176.892 175.800 -0.106 0.000 1.120 248 F CA -0.901 56.975 58.000 -0.208 0.000 1.332 248 F CB -0.396 38.303 39.000 -0.503 0.000 0.986 248 F HN 0.129 nan 8.300 nan 0.000 0.524 249 Q N 2.125 121.958 119.800 0.055 0.000 2.474 249 Q HA 0.209 7.103 4.340 4.257 0.000 0.256 249 Q C -2.487 173.602 176.000 0.149 0.000 1.048 249 Q CA -1.765 54.105 55.803 0.113 0.000 0.922 249 Q CB -0.211 28.579 28.738 0.087 0.000 1.288 249 Q HN 0.042 nan 8.270 nan 0.000 0.484 250 P HA -0.110 nan 4.420 nan 0.000 0.275 250 P C -0.068 177.356 177.300 0.207 0.000 1.227 250 P CA -0.394 62.815 63.100 0.183 0.000 0.781 250 P CB 0.546 32.340 31.700 0.157 0.000 0.906 251 W N 4.073 125.432 121.300 0.098 0.000 2.325 251 W HA -0.226 6.979 4.660 4.242 0.000 0.299 251 W C 1.609 178.250 176.519 0.203 0.000 1.215 251 W CA 2.543 59.970 57.345 0.136 0.000 1.244 251 W CB -0.972 28.594 29.460 0.176 0.000 1.140 251 W HN 0.470 nan 8.180 nan 0.000 0.523 252 S N 0.625 116.483 115.700 0.264 0.000 2.407 252 S HA -0.238 6.786 4.470 4.257 0.000 0.235 252 S C 1.474 176.136 174.600 0.104 0.000 1.036 252 S CA 1.828 60.143 58.200 0.191 0.000 1.013 252 S CB -1.029 62.277 63.200 0.176 0.000 0.820 252 S HN 0.301 nan 8.310 nan 0.000 0.476 253 S N -0.064 115.644 115.700 0.014 0.000 2.843 253 S HA 0.429 7.453 4.470 4.257 0.000 0.249 253 S C 0.813 175.326 174.600 -0.144 0.000 1.047 253 S CA -0.222 57.961 58.200 -0.028 0.000 1.042 253 S CB 0.093 63.313 63.200 0.033 0.000 0.936 253 S HN 0.261 nan 8.310 nan 0.000 0.531 254 L N 1.933 122.898 121.223 -0.430 0.000 2.026 254 L HA -0.180 6.714 4.340 4.257 0.000 0.231 254 L C 1.997 178.741 176.870 -0.210 0.000 1.095 254 L CA 2.210 56.792 54.840 -0.430 0.000 0.810 254 L CB -0.618 40.889 42.059 -0.921 0.000 0.909 254 L HN 0.543 nan 8.230 nan 0.000 0.444 255 L N -1.476 119.569 121.223 -0.298 0.000 2.217 255 L HA -0.136 6.758 4.340 4.257 0.000 0.211 255 L C 2.708 179.680 176.870 0.171 0.000 1.107 255 L CA 0.926 55.802 54.840 0.061 0.000 0.783 255 L CB -0.494 41.594 42.059 0.048 0.000 0.919 255 L HN 0.303 nan 8.230 nan 0.000 0.442 256 R N 0.081 120.623 120.500 0.070 0.000 2.075 256 R HA -0.108 6.786 4.340 4.257 0.000 0.232 256 R C 2.119 178.520 176.300 0.169 0.000 1.126 256 R CA 1.344 57.504 56.100 0.100 0.000 0.963 256 R CB -0.302 30.038 30.300 0.068 0.000 0.858 256 R HN 0.441 nan 8.270 nan 0.000 0.435 257 N N 0.295 119.128 118.700 0.221 0.000 2.058 257 N HA -0.222 7.072 4.740 4.257 0.000 0.191 257 N C 1.388 177.002 175.510 0.172 0.000 1.037 257 N CA 1.235 54.478 53.050 0.322 0.000 0.848 257 N CB -0.629 38.054 38.487 0.327 0.000 1.021 257 N HN 0.354 nan 8.380 nan 0.000 0.422 258 W N 2.269 123.495 121.300 -0.122 0.000 2.363 258 W HA -0.100 7.129 4.660 4.281 0.000 0.296 258 W C 1.971 178.363 176.519 -0.212 0.000 1.212 258 W CA 1.259 58.333 57.345 -0.451 0.000 1.260 258 W CB -0.663 28.363 29.460 -0.724 0.000 1.131 258 W HN 0.058 nan 8.180 nan 0.000 0.530 259 N N -0.476 118.057 118.700 -0.278 0.000 2.142 259 N HA -0.166 7.128 4.740 4.257 0.000 0.186 259 N C 1.869 177.231 175.510 -0.246 0.000 1.023 259 N CA 2.261 55.043 53.050 -0.445 0.000 0.852 259 N CB -0.434 37.947 38.487 -0.177 0.000 0.998 259 N HN 0.046 nan 8.380 nan 0.000 0.424 260 S N -0.444 115.225 115.700 -0.052 0.000 2.406 260 S HA 0.093 7.117 4.470 4.257 0.000 0.228 260 S C 1.653 176.301 174.600 0.080 0.000 1.020 260 S CA 0.541 58.776 58.200 0.059 0.000 0.965 260 S CB 0.033 63.379 63.200 0.242 0.000 0.798 260 S HN 0.283 nan 8.310 nan 0.000 0.488 261 L N -0.267 120.933 121.223 -0.038 0.000 2.477 261 L HA 0.293 7.187 4.340 4.257 0.000 0.220 261 L C 1.935 178.809 176.870 0.007 0.000 1.106 261 L CA 0.628 55.433 54.840 -0.058 0.000 0.851 261 L CB -0.082 41.828 42.059 -0.248 0.000 0.994 261 L HN 0.330 nan 8.230 nan 0.000 0.462 262 A N -1.408 121.291 122.820 -0.201 0.000 1.773 262 A HA 0.134 7.008 4.320 4.257 0.000 0.210 262 A C 1.827 179.237 177.584 -0.291 0.000 1.775 262 A CA 0.186 51.981 52.037 -0.404 0.000 1.157 262 A CB -0.196 18.323 19.000 -0.803 0.000 1.119 262 A HN -0.083 nan 8.150 nan 0.000 0.501 263 V N 1.589 121.154 119.914 -0.581 0.000 2.392 263 V HA -0.172 6.502 4.120 4.257 0.000 0.249 263 V C 2.394 178.372 176.094 -0.193 0.000 1.059 263 V CA 2.514 64.538 62.300 -0.460 0.000 1.051 263 V CB -0.869 30.514 31.823 -0.734 0.000 0.658 263 V HN 0.809 nan 8.190 nan 0.000 0.455 264 T N -4.347 110.123 114.554 -0.140 0.000 3.091 264 T HA 0.144 7.048 4.350 4.257 0.000 0.277 264 T C 0.465 175.155 174.700 -0.018 0.000 0.996 264 T CA -0.266 61.794 62.100 -0.067 0.000 0.897 264 T CB -0.201 68.619 68.868 -0.079 0.000 1.109 264 T HN 0.418 nan 8.240 nan 0.000 0.534 265 H N 3.428 122.474 119.070 -0.039 0.000 2.652 265 H HA 0.313 7.423 4.556 4.257 0.000 0.298 265 H C -1.714 173.602 175.328 -0.020 0.000 1.076 265 H CA -2.062 53.992 56.048 0.010 0.000 1.360 265 H CB 2.216 32.037 29.762 0.097 0.000 1.421 265 H HN 0.042 nan 8.280 nan 0.000 0.464 266 P HA -0.065 nan 4.420 nan 0.000 0.225 266 P C 1.244 178.538 177.300 -0.010 0.000 1.148 266 P CA 0.935 64.051 63.100 0.027 0.000 0.779 266 P CB 0.161 31.837 31.700 -0.040 0.000 0.780 267 G N -1.468 107.413 108.800 0.135 0.000 2.511 267 G HA2 -0.164 6.350 3.960 4.257 0.000 0.217 267 G HA3 -0.164 6.350 3.960 4.257 0.000 0.217 267 G C 0.267 174.596 174.900 -0.952 0.000 1.133 267 G CA -0.121 44.760 45.100 -0.366 0.000 0.792 267 G HN 0.252 nan 8.290 nan 0.000 0.539 268 Y N 1.634 121.314 120.300 -1.034 0.000 2.442 268 Y HA 0.457 7.561 4.550 4.256 0.000 0.330 268 Y C -0.119 175.539 175.900 -0.403 0.000 1.129 268 Y CA -0.859 56.642 58.100 -0.998 0.000 1.365 268 Y CB 0.588 38.784 38.460 -0.440 0.000 1.233 268 Y HN -0.123 nan 8.280 nan 0.000 0.529 269 M N 7.718 126.729 119.600 -0.982 0.000 2.006 269 M HA 0.337 7.371 4.480 4.257 0.000 0.314 269 M C 0.713 176.551 176.300 -0.771 0.000 0.926 269 M CA -0.659 54.235 55.300 -0.676 0.000 0.906 269 M CB 0.402 32.806 32.600 -0.327 0.000 1.422 269 M HN 0.914 nan 8.290 nan 0.000 0.397 270 A N 3.221 125.559 122.820 -0.804 0.000 3.102 270 A HA -0.114 6.760 4.320 4.257 0.000 0.189 270 A C 0.379 177.883 177.584 -0.134 0.000 0.842 270 A CA 1.521 53.353 52.037 -0.341 0.000 1.137 270 A CB -0.783 18.294 19.000 0.128 0.000 0.746 270 A HN 0.636 nan 8.150 nan 0.000 0.537 271 F N 0.601 120.551 119.950 0.000 0.000 2.662 271 F HA 0.368 7.446 4.527 4.252 0.000 0.365 271 F C 0.248 176.058 175.800 0.018 0.000 1.222 271 F CA 0.348 58.380 58.000 0.052 0.000 1.315 271 F CB -0.458 38.578 39.000 0.060 0.000 1.711 271 F HN 0.095 nan 8.300 nan 0.000 0.651 272 L N 0.808 122.086 121.223 0.091 0.000 2.330 272 L HA 0.522 7.416 4.340 4.257 0.000 0.271 272 L C 0.482 177.406 176.870 0.090 0.000 1.013 272 L CA -0.685 54.196 54.840 0.068 0.000 0.816 272 L CB 2.318 44.376 42.059 -0.001 0.000 1.287 272 L HN 0.295 nan 8.230 nan 0.000 0.435 273 T N -2.091 112.522 114.554 0.098 0.000 2.948 273 T HA 0.171 7.074 4.350 4.257 0.000 0.285 273 T C 0.873 175.664 174.700 0.151 0.000 1.019 273 T CA -0.404 61.777 62.100 0.134 0.000 1.013 273 T CB 1.056 70.007 68.868 0.139 0.000 1.117 273 T HN 0.515 nan 8.240 nan 0.000 0.533 274 Y N 1.011 121.346 120.300 0.058 0.000 2.114 274 Y HA -0.186 6.917 4.550 4.255 0.000 0.282 274 Y C 2.031 177.956 175.900 0.042 0.000 1.165 274 Y CA 2.339 60.471 58.100 0.054 0.000 1.148 274 Y CB -0.509 37.980 38.460 0.049 0.000 0.972 274 Y HN 0.709 nan 8.280 nan 0.000 0.504 275 D N -0.014 120.557 120.400 0.285 0.000 2.144 275 D HA -0.158 7.036 4.640 4.257 0.000 0.200 275 D C 1.949 178.280 176.300 0.052 0.000 0.978 275 D CA 1.602 55.701 54.000 0.165 0.000 0.833 275 D CB -0.228 40.667 40.800 0.158 0.000 0.961 275 D HN 0.598 nan 8.370 nan 0.000 0.470 276 E N 0.305 120.537 120.200 0.053 0.000 2.150 276 E HA -0.096 6.808 4.350 4.257 0.000 0.193 276 E C 2.266 178.862 176.600 -0.007 0.000 0.985 276 E CA 0.346 56.761 56.400 0.024 0.000 0.814 276 E CB 0.212 29.933 29.700 0.034 0.000 0.752 276 E HN 0.067 nan 8.360 nan 0.000 0.466 277 V N 1.376 121.271 119.914 -0.032 0.000 2.343 277 V HA -0.271 6.403 4.120 4.257 0.000 0.247 277 V C 2.323 178.373 176.094 -0.073 0.000 1.051 277 V CA 1.898 64.164 62.300 -0.056 0.000 1.036 277 V CB -0.329 31.441 31.823 -0.088 0.000 0.654 277 V HN 0.146 nan 8.190 nan 0.000 0.451 278 K N 0.419 120.743 120.400 -0.127 0.000 2.057 278 K HA -0.135 6.739 4.320 4.257 0.000 0.207 278 K C 2.110 178.681 176.600 -0.049 0.000 1.049 278 K CA 1.590 57.813 56.287 -0.106 0.000 0.931 278 K CB -0.437 31.993 32.500 -0.117 0.000 0.714 278 K HN 0.421 nan 8.250 nan 0.000 0.440 279 A N 0.762 123.563 122.820 -0.033 0.000 1.930 279 A HA -0.140 6.734 4.320 4.257 0.000 0.217 279 A C 2.151 179.715 177.584 -0.035 0.000 1.175 279 A CA 1.551 53.572 52.037 -0.027 0.000 0.627 279 A CB -0.501 18.492 19.000 -0.013 0.000 0.815 279 A HN 0.349 nan 8.150 nan 0.000 0.443 280 R N -0.523 119.967 120.500 -0.017 0.000 2.090 280 R HA 0.072 6.966 4.340 4.257 0.000 0.228 280 R C 1.619 177.940 176.300 0.035 0.000 1.110 280 R CA 1.053 57.153 56.100 -0.001 0.000 0.973 280 R CB -0.258 30.056 30.300 0.023 0.000 0.869 280 R HN 0.512 nan 8.270 nan 0.000 0.440 281 L N 0.579 121.844 121.223 0.068 0.000 2.492 281 L HA -0.038 6.856 4.340 4.257 0.000 0.223 281 L C 2.231 179.138 176.870 0.061 0.000 1.132 281 L CA 0.222 55.164 54.840 0.170 0.000 0.850 281 L CB -0.152 41.996 42.059 0.149 0.000 0.966 281 L HN 0.215 nan 8.230 nan 0.000 0.454 282 Q N 1.971 121.745 119.800 -0.042 0.000 2.135 282 Q HA -0.240 6.654 4.340 4.257 0.000 0.204 282 Q C 2.019 177.920 176.000 -0.166 0.000 0.981 282 Q CA 1.936 57.685 55.803 -0.089 0.000 0.856 282 Q CB -0.132 28.556 28.738 -0.085 0.000 0.902 282 Q HN 0.569 nan 8.270 nan 0.000 0.425 283 K N -1.419 118.796 120.400 -0.308 0.000 2.442 283 K HA -0.100 6.774 4.320 4.257 0.000 0.198 283 K C 0.193 176.475 176.600 -0.529 0.000 1.044 283 K CA 1.042 57.045 56.287 -0.473 0.000 0.948 283 K CB -0.124 31.965 32.500 -0.685 0.000 0.762 283 K HN 0.164 nan 8.250 nan 0.000 0.472 284 F N 0.235 120.183 119.950 -0.003 0.000 2.668 284 F HA 0.279 7.360 4.527 4.256 0.000 0.301 284 F C 1.164 176.962 175.800 -0.002 0.000 1.106 284 F CA -1.293 56.721 58.000 0.022 0.000 1.289 284 F CB 0.050 39.087 39.000 0.062 0.000 1.006 284 F HN -0.091 nan 8.300 nan 0.000 0.535 285 I N 0.088 120.657 120.570 -0.002 0.000 2.530 285 I HA -0.267 6.457 4.170 4.257 0.000 0.257 285 I C 1.654 177.672 176.117 -0.165 0.000 1.179 285 I CA 1.966 63.189 61.300 -0.128 0.000 1.440 285 I CB -0.469 37.360 38.000 -0.284 0.000 1.087 285 I HN 0.224 nan 8.210 nan 0.000 0.440 286 H N -1.098 118.035 119.070 0.105 0.000 2.529 286 H HA 0.242 7.352 4.556 4.257 0.000 0.277 286 H C 0.582 175.979 175.328 0.116 0.000 1.004 286 H CA -0.045 56.057 56.048 0.091 0.000 1.167 286 H CB 0.185 29.984 29.762 0.061 0.000 1.445 286 H HN 0.068 nan 8.280 nan 0.000 0.554 287 K N 2.362 122.906 120.400 0.240 0.000 2.682 287 K HA 0.182 7.056 4.320 4.257 0.000 0.189 287 K C -2.867 173.910 176.600 0.294 0.000 1.062 287 K CA -2.258 54.164 56.287 0.225 0.000 0.997 287 K CB 0.714 33.321 32.500 0.180 0.000 1.405 287 K HN 0.024 nan 8.250 nan 0.000 0.588 288 P HA -0.040 nan 4.420 nan 0.000 0.265 288 P C 0.574 178.121 177.300 0.412 0.000 1.187 288 P CA 1.271 64.555 63.100 0.307 0.000 0.766 288 P CB 0.935 32.782 31.700 0.244 0.000 0.820 289 G N 1.577 110.634 108.800 0.429 0.000 2.213 289 G HA2 -0.203 6.311 3.960 4.257 0.000 0.226 289 G HA3 -0.203 6.311 3.960 4.257 0.000 0.226 289 G C 0.220 175.404 174.900 0.472 0.000 0.992 289 G CA -0.106 45.202 45.100 0.347 0.000 0.632 289 G HN 0.604 nan 8.290 nan 0.000 0.511 290 S N 0.930 116.952 115.700 0.536 0.000 2.531 290 S HA 0.605 7.629 4.470 4.257 0.000 0.279 290 S C -0.268 174.616 174.600 0.473 0.000 1.305 290 S CA 0.601 59.049 58.200 0.414 0.000 1.058 290 S CB 0.513 63.814 63.200 0.168 0.000 0.899 290 S HN 1.285 nan 8.310 nan 0.000 0.493 291 Y N 1.005 121.433 120.300 0.213 0.000 2.638 291 Y HA 0.821 7.925 4.550 4.256 0.000 0.335 291 Y C -1.087 174.897 175.900 0.140 0.000 1.155 291 Y CA -1.750 56.486 58.100 0.227 0.000 1.046 291 Y CB 0.854 39.485 38.460 0.286 0.000 1.303 291 Y HN 0.608 nan 8.280 nan 0.000 0.460 292 I N 0.236 120.843 120.570 0.062 0.000 3.102 292 I HA 0.892 7.616 4.170 4.257 0.000 0.310 292 I C -1.870 174.325 176.117 0.130 0.000 1.246 292 I CA -1.349 59.892 61.300 -0.097 0.000 0.979 292 I CB 2.860 40.785 38.000 -0.124 0.000 1.267 292 I HN 0.757 nan 8.210 nan 0.000 0.451 293 F N 1.097 121.022 119.950 -0.042 0.000 2.613 293 F HA 0.913 7.992 4.527 4.254 0.000 0.310 293 F C -0.670 175.233 175.800 0.172 0.000 1.085 293 F CA -0.764 57.260 58.000 0.040 0.000 0.945 293 F CB 1.613 40.559 39.000 -0.091 0.000 1.298 293 F HN 0.898 nan 8.300 nan 0.000 0.455 294 R N 1.020 121.817 120.500 0.495 0.000 2.747 294 R HA 0.706 7.600 4.340 4.257 0.000 0.272 294 R C -2.188 174.329 176.300 0.361 0.000 1.032 294 R CA -1.187 55.143 56.100 0.383 0.000 0.896 294 R CB 1.124 31.493 30.300 0.114 0.000 1.253 294 R HN 0.608 nan 8.270 nan 0.000 0.461 295 L N 1.701 122.964 121.223 0.066 0.000 2.410 295 L HA 0.192 7.086 4.340 4.257 0.000 0.273 295 L C 0.567 177.429 176.870 -0.012 0.000 1.152 295 L CA 0.613 55.350 54.840 -0.172 0.000 0.855 295 L CB 1.291 43.198 42.059 -0.253 0.000 1.129 295 L HN 0.721 nan 8.230 nan 0.000 0.463 296 S N 2.363 118.049 115.700 -0.023 0.000 2.549 296 S HA 0.020 7.044 4.470 4.257 0.000 0.283 296 S C 1.360 176.007 174.600 0.079 0.000 1.320 296 S CA -0.240 57.995 58.200 0.060 0.000 1.058 296 S CB 0.411 63.639 63.200 0.048 0.000 0.882 296 S HN 0.867 nan 8.310 nan 0.000 0.498 297 C N 3.182 122.561 119.300 0.131 0.000 2.512 297 C HA 0.182 7.196 4.460 4.257 0.000 0.276 297 C C 2.380 177.458 174.990 0.146 0.000 1.368 297 C CA 0.694 59.818 59.018 0.176 0.000 1.755 297 C CB -1.796 26.037 27.740 0.156 0.000 2.008 297 C HN 0.960 nan 8.230 nan 0.000 0.511 298 T N -2.520 112.096 114.554 0.104 0.000 3.065 298 T HA 0.217 7.121 4.350 4.257 0.000 0.252 298 T C 1.037 175.781 174.700 0.073 0.000 1.099 298 T CA 0.305 62.456 62.100 0.086 0.000 1.063 298 T CB -0.286 68.617 68.868 0.058 0.000 0.948 298 T HN 0.589 nan 8.240 nan 0.000 0.506 299 R N 1.415 121.950 120.500 0.058 0.000 2.835 299 R HA 0.387 7.281 4.340 4.257 0.000 0.290 299 R C -0.673 175.618 176.300 -0.015 0.000 1.410 299 R CA -0.370 55.746 56.100 0.027 0.000 1.590 299 R CB 0.361 30.672 30.300 0.019 0.000 1.288 299 R HN 0.375 nan 8.270 nan 0.000 0.637 300 L N 0.676 121.904 121.223 0.009 0.000 2.601 300 L HA -0.073 6.821 4.340 4.257 0.000 0.277 300 L C 1.337 178.104 176.870 -0.172 0.000 1.219 300 L CA 1.355 56.156 54.840 -0.065 0.000 0.915 300 L CB 0.321 42.392 42.059 0.020 0.000 1.160 300 L HN 0.878 nan 8.230 nan 0.000 0.494 301 G N 2.338 110.971 108.800 -0.279 0.000 2.201 301 G HA2 -0.185 6.329 3.960 4.257 0.000 0.212 301 G HA3 -0.185 6.329 3.960 4.257 0.000 0.212 301 G C 0.085 174.767 174.900 -0.364 0.000 0.994 301 G CA -0.394 44.509 45.100 -0.328 0.000 0.644 301 G HN 0.563 nan 8.290 nan 0.000 0.508 302 Q N -1.091 118.518 119.800 -0.318 0.000 2.348 302 Q HA 0.587 7.481 4.340 4.257 0.000 0.271 302 Q C -0.865 174.955 176.000 -0.301 0.000 1.067 302 Q CA -0.974 54.676 55.803 -0.255 0.000 0.839 302 Q CB 1.596 30.280 28.738 -0.090 0.000 1.354 302 Q HN 0.312 nan 8.270 nan 0.000 0.447 303 W N 0.554 121.806 121.300 -0.080 0.000 2.376 303 W HA 0.557 7.775 4.660 4.263 0.000 0.322 303 W C -0.192 176.335 176.519 0.013 0.000 1.160 303 W CA -0.489 56.829 57.345 -0.044 0.000 1.218 303 W CB 1.169 30.562 29.460 -0.111 0.000 1.205 303 W HN 0.562 nan 8.180 nan 0.000 0.559 304 A N 4.169 127.195 122.820 0.344 0.000 2.267 304 A HA 0.684 7.558 4.320 4.257 0.000 0.315 304 A C -1.196 176.549 177.584 0.270 0.000 1.297 304 A CA -0.627 51.563 52.037 0.255 0.000 0.865 304 A CB -0.040 19.090 19.000 0.216 0.000 1.165 304 A HN 0.491 nan 8.150 nan 0.000 0.513 305 I N 2.385 123.077 120.570 0.204 0.000 2.321 305 I HA 0.509 7.233 4.170 4.257 0.000 0.291 305 I C 0.881 177.127 176.117 0.216 0.000 0.998 305 I CA -0.066 61.326 61.300 0.153 0.000 1.227 305 I CB 1.815 39.753 38.000 -0.102 0.000 1.368 305 I HN 0.606 nan 8.210 nan 0.000 0.466 306 G N 5.609 114.545 108.800 0.227 0.000 2.388 306 G HA2 0.641 7.155 3.960 4.257 0.000 0.330 306 G HA3 0.641 7.155 3.960 4.257 0.000 0.330 306 G C -1.455 173.685 174.900 0.399 0.000 1.142 306 G CA -0.360 44.879 45.100 0.232 0.000 0.908 306 G HN 0.554 nan 8.290 nan 0.000 0.473 307 Y N -0.451 119.970 120.300 0.202 0.000 2.609 307 Y HA 0.674 7.777 4.550 4.256 0.000 0.336 307 Y C -1.167 174.843 175.900 0.184 0.000 1.129 307 Y CA -1.731 56.536 58.100 0.278 0.000 1.040 307 Y CB 1.059 39.778 38.460 0.431 0.000 1.310 307 Y HN 0.429 nan 8.280 nan 0.000 0.460 308 V N 3.328 123.359 119.914 0.196 0.000 2.406 308 V HA 0.393 7.067 4.120 4.257 0.000 0.272 308 V C 0.526 176.659 176.094 0.065 0.000 1.043 308 V CA 0.063 62.398 62.300 0.059 0.000 0.915 308 V CB 0.777 32.713 31.823 0.188 0.000 0.988 308 V HN 1.017 nan 8.190 nan 0.000 0.466 309 T N 2.589 117.072 114.554 -0.118 0.000 2.816 309 T HA 0.508 7.412 4.350 4.257 0.000 0.282 309 T C 1.380 176.141 174.700 0.102 0.000 0.993 309 T CA 0.045 62.147 62.100 0.003 0.000 0.994 309 T CB 1.535 70.337 68.868 -0.109 0.000 1.025 309 T HN 0.695 nan 8.240 nan 0.000 0.529 310 A N 0.980 123.884 122.820 0.141 0.000 1.933 310 A HA -0.031 6.843 4.320 4.257 0.000 0.218 310 A C 1.675 179.311 177.584 0.087 0.000 1.175 310 A CA 1.685 53.798 52.037 0.126 0.000 0.628 310 A CB -1.132 17.944 19.000 0.126 0.000 0.814 310 A HN 0.988 nan 8.150 nan 0.000 0.444 311 D N -2.261 118.174 120.400 0.059 0.000 2.325 311 D HA 0.355 7.549 4.640 4.257 0.000 0.234 311 D C 0.944 177.259 176.300 0.026 0.000 1.122 311 D CA 0.607 54.632 54.000 0.042 0.000 0.850 311 D CB -0.581 40.236 40.800 0.029 0.000 0.921 311 D HN 0.685 nan 8.370 nan 0.000 0.513 312 G N -0.197 108.616 108.800 0.022 0.000 2.171 312 G HA2 -0.280 6.234 3.960 4.257 0.000 0.238 312 G HA3 -0.280 6.234 3.960 4.257 0.000 0.238 312 G C -0.459 174.417 174.900 -0.040 0.000 1.039 312 G CA -0.302 44.793 45.100 -0.008 0.000 0.759 312 G HN 0.474 nan 8.290 nan 0.000 0.501 313 N N -0.652 118.011 118.700 -0.061 0.000 2.335 313 N HA 0.712 8.006 4.740 4.257 0.000 0.304 313 N C -0.188 175.233 175.510 -0.149 0.000 1.135 313 N CA -0.861 52.134 53.050 -0.092 0.000 0.817 313 N CB 1.217 39.649 38.487 -0.092 0.000 1.294 313 N HN 0.003 nan 8.380 nan 0.000 0.497 314 I N 2.672 123.162 120.570 -0.135 0.000 2.337 314 I HA 0.290 7.014 4.170 4.257 0.000 0.285 314 I C -0.704 175.300 176.117 -0.188 0.000 1.041 314 I CA -0.228 60.975 61.300 -0.162 0.000 1.199 314 I CB -0.127 37.810 38.000 -0.104 0.000 1.370 314 I HN 0.363 nan 8.210 nan 0.000 0.470 315 L N 6.362 127.405 121.223 -0.301 0.000 2.317 315 L HA 0.491 7.385 4.340 4.257 0.000 0.281 315 L C 0.019 176.860 176.870 -0.048 0.000 1.024 315 L CA -0.640 54.083 54.840 -0.195 0.000 0.810 315 L CB 1.477 43.378 42.059 -0.263 0.000 1.240 315 L HN 0.463 nan 8.230 nan 0.000 0.427 316 Q N 2.206 122.025 119.800 0.031 0.000 2.333 316 Q HA 0.488 7.382 4.340 4.257 0.000 0.268 316 Q C -0.585 175.520 176.000 0.175 0.000 1.007 316 Q CA -0.575 55.292 55.803 0.107 0.000 0.810 316 Q CB 2.565 31.313 28.738 0.016 0.000 1.264 316 Q HN 0.733 nan 8.270 nan 0.000 0.452 317 T N -0.833 113.843 114.554 0.204 0.000 2.916 317 T HA 0.740 7.644 4.350 4.257 0.000 0.292 317 T C -0.372 174.434 174.700 0.176 0.000 1.064 317 T CA -0.746 61.464 62.100 0.184 0.000 1.011 317 T CB 1.036 70.012 68.868 0.179 0.000 1.152 317 T HN 0.425 nan 8.240 nan 0.000 0.510 318 I N 2.260 122.923 120.570 0.154 0.000 2.355 318 I HA 0.361 7.085 4.170 4.257 0.000 0.288 318 I C -2.258 173.940 176.117 0.136 0.000 0.999 318 I CA -2.469 58.917 61.300 0.144 0.000 1.163 318 I CB 1.722 39.794 38.000 0.119 0.000 1.316 318 I HN 0.515 nan 8.210 nan 0.000 0.454 319 P HA -0.110 nan 4.420 nan 0.000 0.263 319 P C -0.644 176.728 177.300 0.121 0.000 1.175 319 P CA 0.365 63.535 63.100 0.117 0.000 0.761 319 P CB 0.215 31.964 31.700 0.081 0.000 0.794 320 H N 4.480 123.577 119.070 0.045 0.000 2.597 320 H HA 0.180 7.291 4.556 4.258 0.000 0.303 320 H C 0.050 175.395 175.328 0.028 0.000 1.057 320 H CA -0.354 55.715 56.048 0.035 0.000 1.261 320 H CB -0.325 29.456 29.762 0.032 0.000 1.397 320 H HN 0.545 nan 8.280 nan 0.000 0.461 321 N N 4.232 122.788 118.700 -0.240 0.000 2.714 321 N HA -0.240 7.054 4.740 4.257 0.000 0.253 321 N C -1.112 174.401 175.510 0.006 0.000 1.024 321 N CA 0.863 53.843 53.050 -0.117 0.000 0.726 321 N CB -0.553 37.886 38.487 -0.081 0.000 0.908 321 N HN 0.698 nan 8.380 nan 0.000 0.542 322 K N -1.476 118.931 120.400 0.011 0.000 2.569 322 K HA 0.443 7.317 4.320 4.257 0.000 0.259 322 K C -3.286 173.327 176.600 0.022 0.000 0.932 322 K CA -1.509 54.796 56.287 0.030 0.000 0.833 322 K CB 2.150 34.678 32.500 0.048 0.000 1.340 322 K HN -0.256 nan 8.250 nan 0.000 0.429 323 P HA 0.002 nan 4.420 nan 0.000 0.272 323 P C 0.709 177.975 177.300 -0.056 0.000 1.230 323 P CA -0.682 62.427 63.100 0.015 0.000 0.788 323 P CB 0.800 32.538 31.700 0.064 0.000 0.949 324 L N 1.542 122.650 121.223 -0.191 0.000 2.081 324 L HA -0.179 6.715 4.340 4.257 0.000 0.212 324 L C 2.282 178.921 176.870 -0.385 0.000 1.080 324 L CA 1.806 56.359 54.840 -0.478 0.000 0.754 324 L CB -1.350 40.117 42.059 -0.987 0.000 0.893 324 L HN 0.216 nan 8.230 nan 0.000 0.433 325 F N -0.422 119.396 119.950 -0.219 0.000 2.091 325 F HA -0.290 6.790 4.527 4.256 0.000 0.299 325 F C 2.758 178.486 175.800 -0.121 0.000 1.103 325 F CA 1.941 59.845 58.000 -0.160 0.000 1.228 325 F CB -0.906 38.038 39.000 -0.092 0.000 0.984 325 F HN 0.212 nan 8.300 nan 0.000 0.477 326 Q N 0.262 120.133 119.800 0.118 0.000 2.079 326 Q HA -0.090 6.804 4.340 4.257 0.000 0.200 326 Q C 2.234 178.250 176.000 0.026 0.000 0.974 326 Q CA 1.840 57.678 55.803 0.059 0.000 0.840 326 Q CB -0.674 28.094 28.738 0.049 0.000 0.898 326 Q HN 0.316 nan 8.270 nan 0.000 0.430 327 A N 0.113 122.927 122.820 -0.010 0.000 1.908 327 A HA -0.171 6.703 4.320 4.257 0.000 0.218 327 A C 2.114 179.732 177.584 0.055 0.000 1.181 327 A CA 1.607 53.649 52.037 0.009 0.000 0.627 327 A CB -0.832 18.139 19.000 -0.048 0.000 0.818 327 A HN 0.448 nan 8.150 nan 0.000 0.445 328 L N -0.764 120.420 121.223 -0.065 0.000 2.056 328 L HA -0.134 6.760 4.340 4.257 0.000 0.207 328 L C 2.503 179.419 176.870 0.078 0.000 1.078 328 L CA 1.105 55.925 54.840 -0.032 0.000 0.749 328 L CB -0.522 41.398 42.059 -0.231 0.000 0.901 328 L HN 0.371 nan 8.230 nan 0.000 0.433 329 I N -0.028 120.576 120.570 0.056 0.000 2.226 329 I HA -0.299 6.425 4.170 4.257 0.000 0.245 329 I C 2.103 178.268 176.117 0.080 0.000 1.100 329 I CA 1.257 62.606 61.300 0.080 0.000 1.374 329 I CB -0.405 37.627 38.000 0.053 0.000 1.057 329 I HN 0.283 nan 8.210 nan 0.000 0.413 330 D N 0.915 121.331 120.400 0.026 0.000 2.117 330 D HA -0.118 7.076 4.640 4.257 0.000 0.198 330 D C 2.208 178.420 176.300 -0.145 0.000 0.982 330 D CA 1.581 55.557 54.000 -0.040 0.000 0.828 330 D CB -0.564 40.221 40.800 -0.026 0.000 0.967 330 D HN 0.388 nan 8.370 nan 0.000 0.464 331 G N 0.065 108.774 108.800 -0.151 0.000 2.432 331 G HA2 -0.260 6.254 3.960 4.257 0.000 0.219 331 G HA3 -0.260 6.254 3.960 4.257 0.000 0.219 331 G C 1.453 176.063 174.900 -0.484 0.000 1.135 331 G CA 0.238 44.998 45.100 -0.568 0.000 0.767 331 G HN 0.216 nan 8.290 nan 0.000 0.550 332 F N 1.678 121.444 119.950 -0.306 0.000 2.075 332 F HA 0.015 7.097 4.527 4.257 0.000 0.297 332 F C 2.831 178.455 175.800 -0.293 0.000 1.113 332 F CA 1.506 59.346 58.000 -0.266 0.000 1.218 332 F CB -0.270 38.642 39.000 -0.146 0.000 0.984 332 F HN 0.001 nan 8.300 nan 0.000 0.472 333 R N 0.288 120.593 120.500 -0.324 0.000 2.091 333 R HA -0.171 6.723 4.340 4.257 0.000 0.238 333 R C 2.116 178.117 176.300 -0.499 0.000 1.136 333 R CA 1.912 57.763 56.100 -0.415 0.000 0.959 333 R CB -0.548 29.637 30.300 -0.193 0.000 0.856 333 R HN 0.434 nan 8.270 nan 0.000 0.437 334 E N -1.024 118.834 120.200 -0.570 0.000 2.268 334 E HA -0.062 6.842 4.350 4.257 0.000 0.195 334 E C 1.009 177.037 176.600 -0.954 0.000 0.995 334 E CA 0.717 56.638 56.400 -0.798 0.000 0.836 334 E CB 0.200 29.245 29.700 -1.092 0.000 0.763 334 E HN 0.600 nan 8.360 nan 0.000 0.491 335 G N -0.151 108.156 108.800 -0.821 0.000 2.179 335 G HA2 -0.244 6.270 3.960 4.257 0.000 0.220 335 G HA3 -0.244 6.270 3.960 4.257 0.000 0.220 335 G C 0.586 175.219 174.900 -0.445 0.000 0.990 335 G CA 0.165 44.905 45.100 -0.599 0.000 0.646 335 G HN 0.194 nan 8.290 nan 0.000 0.517 336 F N 0.070 119.704 119.950 -0.527 0.000 2.270 336 F HA 0.344 7.424 4.527 4.256 0.000 0.295 336 F C 1.163 176.697 175.800 -0.444 0.000 1.087 336 F CA -0.121 57.459 58.000 -0.701 0.000 1.365 336 F CB -0.258 37.832 39.000 -1.516 0.000 1.056 336 F HN 0.229 nan 8.300 nan 0.000 0.506 337 Y N 0.672 120.780 120.300 -0.321 0.000 2.915 337 Y HA 0.420 7.525 4.550 4.258 0.000 0.350 337 Y C 0.687 176.367 175.900 -0.366 0.000 1.061 337 Y CA -1.319 56.347 58.100 -0.723 0.000 1.179 337 Y CB -0.326 37.412 38.460 -1.204 0.000 1.180 337 Y HN -0.052 nan 8.280 nan 0.000 0.605 338 L N -0.094 121.105 121.223 -0.039 0.000 2.445 338 L HA 0.265 7.159 4.340 4.257 0.000 0.207 338 L C -0.348 176.346 176.870 -0.294 0.000 1.053 338 L CA 0.505 55.166 54.840 -0.299 0.000 0.841 338 L CB 0.311 41.739 42.059 -1.053 0.000 1.074 338 L HN 0.177 nan 8.230 nan 0.000 0.479 339 F N 1.961 122.175 119.950 0.439 0.000 2.359 339 F HA 0.364 7.445 4.527 4.257 0.000 0.369 339 F C -2.275 173.526 175.800 0.001 0.000 1.084 339 F CA -3.501 54.610 58.000 0.185 0.000 1.096 339 F CB 0.191 39.204 39.000 0.022 0.000 1.335 339 F HN -0.208 nan 8.300 nan 0.000 0.457 340 P HA -0.011 nan 4.420 nan 0.000 0.266 340 P C 0.158 177.292 177.300 -0.276 0.000 1.215 340 P CA 0.414 63.238 63.100 -0.460 0.000 0.763 340 P CB 1.011 32.601 31.700 -0.183 0.000 0.806 341 D N 3.653 123.861 120.400 -0.320 0.000 2.811 341 D HA -0.206 6.988 4.640 4.257 0.000 0.231 341 D C 1.166 177.214 176.300 -0.420 0.000 1.157 341 D CA 2.150 56.032 54.000 -0.195 0.000 0.716 341 D CB -1.597 39.149 40.800 -0.090 0.000 1.077 341 D HN 0.784 nan 8.370 nan 0.000 0.428 342 G N -0.868 107.494 108.800 -0.731 0.000 2.179 342 G HA2 -0.393 6.121 3.960 4.257 0.000 0.260 342 G HA3 -0.393 6.121 3.960 4.257 0.000 0.260 342 G C 0.439 175.045 174.900 -0.491 0.000 0.977 342 G CA 0.466 44.778 45.100 -1.314 0.000 0.641 342 G HN 0.622 nan 8.290 nan 0.000 0.533 343 R N 0.149 120.536 120.500 -0.188 0.000 2.490 343 R HA 0.373 7.267 4.340 4.257 0.000 0.280 343 R C 1.441 177.805 176.300 0.108 0.000 1.077 343 R CA 0.213 56.290 56.100 -0.038 0.000 1.065 343 R CB 0.259 30.550 30.300 -0.015 0.000 1.003 343 R HN 0.391 nan 8.270 nan 0.000 0.470 344 N N 0.858 119.596 118.700 0.063 0.000 2.166 344 N HA -0.154 7.140 4.740 4.257 0.000 0.186 344 N C -0.013 175.660 175.510 0.272 0.000 1.019 344 N CA 0.820 53.968 53.050 0.164 0.000 0.856 344 N CB 0.211 38.725 38.487 0.045 0.000 0.993 344 N HN 0.375 nan 8.380 nan 0.000 0.426 345 Q N 1.216 121.105 119.800 0.148 0.000 2.274 345 Q HA 0.174 7.068 4.340 4.257 0.000 0.256 345 Q C -0.961 175.085 176.000 0.078 0.000 0.927 345 Q CA 0.031 55.896 55.803 0.104 0.000 0.939 345 Q CB 1.247 30.009 28.738 0.041 0.000 1.201 345 Q HN 0.261 nan 8.270 nan 0.000 0.426 346 N N 3.668 122.404 118.700 0.059 0.000 2.392 346 N HA 0.351 7.645 4.740 4.257 0.000 0.283 346 N C -2.407 173.026 175.510 -0.127 0.000 1.003 346 N CA -1.570 51.479 53.050 -0.001 0.000 0.892 346 N CB 1.434 39.944 38.487 0.039 0.000 1.193 346 N HN 0.140 nan 8.380 nan 0.000 0.487 347 P HA -0.027 nan 4.420 nan 0.000 0.265 347 P C -0.858 176.334 177.300 -0.179 0.000 1.187 347 P CA 0.137 63.109 63.100 -0.214 0.000 0.766 347 P CB 0.476 31.954 31.700 -0.371 0.000 0.820 348 D N 3.161 123.477 120.400 -0.141 0.000 2.422 348 D HA 0.058 7.252 4.640 4.257 0.000 0.227 348 D C 0.754 177.003 176.300 -0.084 0.000 1.190 348 D CA -0.009 53.902 54.000 -0.148 0.000 0.905 348 D CB 0.379 41.113 40.800 -0.109 0.000 1.034 348 D HN 0.285 nan 8.370 nan 0.000 0.507 349 L N 2.048 123.233 121.223 -0.063 0.000 2.341 349 L HA 0.003 6.896 4.340 4.257 0.000 0.214 349 L C 1.342 178.161 176.870 -0.085 0.000 1.115 349 L CA 0.487 55.344 54.840 0.029 0.000 0.820 349 L CB -0.065 42.125 42.059 0.219 0.000 0.944 349 L HN 0.243 nan 8.230 nan 0.000 0.452 350 T N 1.489 115.987 114.554 -0.093 0.000 4.578 350 T HA 0.398 7.302 4.350 4.257 0.000 0.236 350 T C 0.471 175.111 174.700 -0.100 0.000 1.038 350 T CA 0.237 62.279 62.100 -0.096 0.000 1.067 350 T CB -0.516 68.317 68.868 -0.058 0.000 1.390 350 T HN 0.489 nan 8.240 nan 0.000 1.076 351 G N 0.000 108.717 108.800 -0.138 0.000 5.446 351 G HA2 0.000 6.514 3.960 4.257 0.000 0.244 351 G HA3 0.000 6.514 3.960 4.257 0.000 0.244 351 G CA 0.000 45.031 45.100 -0.114 0.000 0.502 351 G HN 0.000 nan 8.290 nan 0.000 0.925