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 3lw6_1_A DATA FIRST_RESID 71 DATA SEQUENCE GASVHKMALL VPFRDRFEEL LQFVPHMTAF LKRQGVAHHI FVLNQVDRFR DATA SEQUENCE FNRASLINVG FQFASDVYDY IAMHDVDLLP LNDNLLYEYP SSLGPLHIAG DATA SEQUENCE PKLHPKYHYD NFVGGILLVR REHFKQMNGM SNQYWGWGLE DDEFFVRIRD DATA SEQUENCE AGLQVTRPQN IKTGTNDTFS HIHNRYHRKR DTQKcFNQKE MTRKRDHKTG DATA SEQUENCE LDNVKYKILK VHEMLIDQVP VTILNILLDc DVNKTPWcDc S 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 71 G HA2 0.000 nan 3.960 nan 0.000 0.244 71 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 71 G C 0.000 174.878 174.900 -0.037 0.000 0.946 71 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 72 A N 0.583 123.379 122.820 -0.039 0.000 2.540 72 A HA 0.595 4.917 4.320 0.003 0.000 0.239 72 A C 1.003 178.546 177.584 -0.069 0.000 1.061 72 A CA 0.543 52.550 52.037 -0.051 0.000 0.758 72 A CB 0.308 19.280 19.000 -0.046 0.000 0.991 72 A HN 0.742 nan 8.150 nan 0.000 0.502 73 S N 0.135 115.779 115.700 -0.094 0.000 2.580 73 S HA 0.425 4.897 4.470 0.003 0.000 0.274 73 S C -0.082 174.412 174.600 -0.176 0.000 1.329 73 S CA -0.395 57.729 58.200 -0.127 0.000 1.036 73 S CB 1.220 64.330 63.200 -0.148 0.000 0.919 73 S HN 0.898 nan 8.310 nan 0.000 0.515 74 V N 3.473 123.284 119.914 -0.171 0.000 2.823 74 V HA 0.371 4.492 4.120 0.003 0.000 0.312 74 V C -0.778 175.205 176.094 -0.185 0.000 1.072 74 V CA -0.846 61.345 62.300 -0.182 0.000 0.937 74 V CB 1.682 33.476 31.823 -0.049 0.000 1.013 74 V HN 0.900 nan 8.190 nan 0.000 0.430 75 H N 4.091 123.161 119.070 0.000 0.000 2.771 75 H HA 0.400 4.958 4.556 0.003 0.000 0.364 75 H C -0.399 175.079 175.328 0.251 0.000 1.133 75 H CA 0.343 56.436 56.048 0.075 0.000 1.423 75 H CB 0.581 30.368 29.762 0.043 0.000 1.425 75 H HN 0.479 nan 8.280 nan 0.000 0.606 76 K N 2.026 122.697 120.400 0.451 0.000 2.482 76 K HA 0.327 4.648 4.320 0.003 0.000 0.251 76 K C -0.586 176.230 176.600 0.361 0.000 0.936 76 K CA -0.556 55.928 56.287 0.329 0.000 0.791 76 K CB 2.748 35.284 32.500 0.060 0.000 1.213 76 K HN 0.419 nan 8.250 nan 0.000 0.428 77 M N 2.402 122.138 119.600 0.227 0.000 2.227 77 M HA 0.448 4.929 4.480 0.003 0.000 0.335 77 M C -1.160 175.215 176.300 0.124 0.000 1.053 77 M CA -0.459 54.710 55.300 -0.218 0.000 0.973 77 M CB 1.399 33.664 32.600 -0.559 0.000 1.623 77 M HN 0.792 nan 8.290 nan 0.000 0.434 78 A N 5.365 128.174 122.820 -0.019 0.000 2.279 78 A HA 0.480 4.802 4.320 0.003 0.000 0.306 78 A C -0.942 176.671 177.584 0.048 0.000 1.300 78 A CA -0.612 51.342 52.037 -0.139 0.000 0.925 78 A CB 0.142 18.891 19.000 -0.419 0.000 1.152 78 A HN 0.777 nan 8.150 nan 0.000 0.544 79 L N 4.390 125.726 121.223 0.189 0.000 2.295 79 L HA 0.354 4.696 4.340 0.003 0.000 0.288 79 L C -0.487 176.523 176.870 0.233 0.000 1.079 79 L CA 0.027 54.999 54.840 0.220 0.000 0.830 79 L CB 0.087 42.286 42.059 0.233 0.000 1.200 79 L HN 0.588 nan 8.230 nan 0.000 0.438 80 L N 6.270 127.590 121.223 0.161 0.000 2.262 80 L HA 0.440 4.782 4.340 0.003 0.000 0.288 80 L C -0.580 176.352 176.870 0.103 0.000 1.035 80 L CA -0.690 54.208 54.840 0.097 0.000 0.820 80 L CB 1.377 43.425 42.059 -0.019 0.000 1.204 80 L HN 0.222 nan 8.230 nan 0.000 0.424 81 V N 5.224 125.184 119.914 0.077 0.000 2.304 81 V HA 0.274 4.395 4.120 0.003 0.000 0.278 81 V C -2.042 174.113 176.094 0.101 0.000 1.018 81 V CA -1.806 60.509 62.300 0.025 0.000 0.814 81 V CB 1.275 32.999 31.823 -0.166 0.000 1.021 81 V HN 0.564 nan 8.190 nan 0.000 0.440 82 P HA 0.190 nan 4.420 nan 0.000 0.265 82 P C -0.917 176.645 177.300 0.437 0.000 1.193 82 P CA 0.236 63.506 63.100 0.284 0.000 0.765 82 P CB 0.387 32.262 31.700 0.292 0.000 0.823 83 F N 3.149 123.315 119.950 0.360 0.000 2.604 83 F HA 0.557 5.088 4.527 0.006 0.000 0.316 83 F C -0.831 175.136 175.800 0.278 0.000 1.136 83 F CA -0.682 57.429 58.000 0.185 0.000 0.989 83 F CB 1.978 41.018 39.000 0.068 0.000 1.258 83 F HN 0.242 nan 8.300 nan 0.000 0.451 84 R N 4.984 125.208 120.500 -0.460 0.000 2.560 84 R HA 0.261 4.603 4.340 0.003 0.000 0.267 84 R C -1.594 174.322 176.300 -0.640 0.000 1.150 84 R CA -0.387 55.535 56.100 -0.297 0.000 0.997 84 R CB 1.258 31.591 30.300 0.056 0.000 1.250 84 R HN 0.747 nan 8.270 nan 0.000 0.433 85 D N 3.248 123.361 120.400 -0.478 0.000 2.697 85 D HA -0.170 4.472 4.640 0.003 0.000 0.238 85 D C -0.453 175.571 176.300 -0.460 0.000 1.152 85 D CA 0.755 54.559 54.000 -0.325 0.000 0.666 85 D CB -0.142 40.526 40.800 -0.221 0.000 1.037 85 D HN 0.555 nan 8.370 nan 0.000 0.423 86 R N -0.156 119.910 120.500 -0.724 0.000 2.661 86 R HA 0.117 4.458 4.340 0.003 0.000 0.429 86 R C 1.173 177.545 176.300 0.119 0.000 1.044 86 R CA -0.523 55.324 56.100 -0.421 0.000 1.065 86 R CB -0.551 29.384 30.300 -0.608 0.000 1.377 86 R HN 0.161 nan 8.270 nan 0.000 0.600 87 F N 2.389 122.438 119.950 0.164 0.000 2.102 87 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 87 F C 2.263 178.159 175.800 0.159 0.000 1.105 87 F CA 1.953 60.127 58.000 0.291 0.000 1.239 87 F CB 0.190 39.313 39.000 0.206 0.000 0.991 87 F HN 0.208 nan 8.300 nan 0.000 0.474 88 E N -0.048 120.190 120.200 0.064 0.000 2.097 88 E HA -0.293 4.059 4.350 0.003 0.000 0.196 88 E C 1.961 178.530 176.600 -0.051 0.000 1.000 88 E CA 1.853 58.218 56.400 -0.059 0.000 0.804 88 E CB -0.106 29.626 29.700 0.052 0.000 0.740 88 E HN 0.489 nan 8.360 nan 0.000 0.454 89 E N 0.517 120.725 120.200 0.013 0.000 2.051 89 E HA -0.195 4.156 4.350 0.003 0.000 0.192 89 E C 1.974 178.616 176.600 0.071 0.000 0.991 89 E CA 1.022 57.445 56.400 0.038 0.000 0.799 89 E CB -0.299 29.407 29.700 0.011 0.000 0.748 89 E HN 0.224 nan 8.360 nan 0.000 0.449 90 L N 0.363 121.639 121.223 0.089 0.000 2.079 90 L HA -0.160 4.182 4.340 0.003 0.000 0.210 90 L C 1.863 178.743 176.870 0.016 0.000 1.081 90 L CA 1.562 56.458 54.840 0.093 0.000 0.752 90 L CB -0.238 41.919 42.059 0.163 0.000 0.896 90 L HN 0.164 nan 8.230 nan 0.000 0.433 91 L N -1.308 119.815 121.223 -0.165 0.000 2.201 91 L HA -0.203 4.139 4.340 0.003 0.000 0.212 91 L C 2.500 179.346 176.870 -0.040 0.000 1.105 91 L CA 1.080 55.812 54.840 -0.179 0.000 0.775 91 L CB -0.427 41.429 42.059 -0.338 0.000 0.913 91 L HN 0.420 nan 8.230 nan 0.000 0.440 92 Q N -1.151 118.657 119.800 0.013 0.000 2.123 92 Q HA -0.134 4.207 4.340 0.003 0.000 0.196 92 Q C 2.084 178.154 176.000 0.117 0.000 0.958 92 Q CA 1.111 56.949 55.803 0.057 0.000 0.841 92 Q CB -0.073 28.698 28.738 0.055 0.000 0.915 92 Q HN 0.370 nan 8.270 nan 0.000 0.455 93 F N 0.911 120.849 119.950 -0.020 0.000 2.069 93 F HA -0.272 4.255 4.527 0.001 0.000 0.298 93 F C 1.987 177.782 175.800 -0.008 0.000 1.113 93 F CA 1.291 59.278 58.000 -0.022 0.000 1.214 93 F CB -0.189 38.796 39.000 -0.025 0.000 0.978 93 F HN -0.192 nan 8.300 nan 0.000 0.474 94 V N 1.899 121.943 119.914 0.217 0.000 2.255 94 V HA -0.234 3.888 4.120 0.003 0.000 0.247 94 V C -0.419 175.665 176.094 -0.017 0.000 1.051 94 V CA 2.468 64.824 62.300 0.093 0.000 1.018 94 V CB -2.098 29.782 31.823 0.096 0.000 0.641 94 V HN 0.293 nan 8.190 nan 0.000 0.445 95 P HA -0.164 nan 4.420 nan 0.000 0.219 95 P C 1.453 178.738 177.300 -0.025 0.000 1.150 95 P CA 1.769 64.865 63.100 -0.007 0.000 0.814 95 P CB -0.063 31.640 31.700 0.006 0.000 0.787 96 H N -0.342 118.658 119.070 -0.118 0.000 2.293 96 H HA -0.046 4.512 4.556 0.003 0.000 0.300 96 H C 2.047 177.259 175.328 -0.193 0.000 1.082 96 H CA 2.069 58.038 56.048 -0.131 0.000 1.308 96 H CB -0.311 29.358 29.762 -0.155 0.000 1.375 96 H HN -0.194 nan 8.280 nan 0.000 0.495 97 M N -0.045 119.423 119.600 -0.220 0.000 2.175 97 M HA -0.119 4.363 4.480 0.003 0.000 0.264 97 M C 2.222 178.385 176.300 -0.228 0.000 1.063 97 M CA 1.411 56.484 55.300 -0.379 0.000 1.119 97 M CB -0.933 31.154 32.600 -0.856 0.000 1.377 97 M HN 0.340 nan 8.290 nan 0.000 0.415 98 T N 1.256 115.741 114.554 -0.115 0.000 2.708 98 T HA -0.074 4.277 4.350 0.003 0.000 0.266 98 T C 1.936 176.636 174.700 -0.000 0.000 1.037 98 T CA 1.755 63.871 62.100 0.028 0.000 1.146 98 T CB -0.323 68.574 68.868 0.047 0.000 0.865 98 T HN 0.477 nan 8.240 nan 0.000 0.435 99 A N 0.859 123.650 122.820 -0.049 0.000 1.898 99 A HA 0.013 4.334 4.320 0.003 0.000 0.216 99 A C 2.038 179.577 177.584 -0.075 0.000 1.181 99 A CA 1.264 53.262 52.037 -0.065 0.000 0.620 99 A CB -0.999 17.943 19.000 -0.097 0.000 0.819 99 A HN 0.479 nan 8.150 nan 0.000 0.442 100 F N 0.534 120.329 119.950 -0.257 0.000 2.095 100 F HA -0.152 4.375 4.527 0.001 0.000 0.298 100 F C 1.909 177.587 175.800 -0.204 0.000 1.104 100 F CA 1.885 59.738 58.000 -0.245 0.000 1.232 100 F CB -0.160 38.670 39.000 -0.283 0.000 0.987 100 F HN 0.136 nan 8.300 nan 0.000 0.475 101 L N -0.097 121.093 121.223 -0.056 0.000 2.109 101 L HA -0.166 4.175 4.340 0.003 0.000 0.207 101 L C 2.412 179.243 176.870 -0.066 0.000 1.086 101 L CA 1.144 55.901 54.840 -0.139 0.000 0.760 101 L CB -0.632 41.199 42.059 -0.380 0.000 0.910 101 L HN 0.037 nan 8.230 nan 0.000 0.437 102 K N 0.039 120.427 120.400 -0.021 0.000 2.097 102 K HA -0.148 4.174 4.320 0.003 0.000 0.206 102 K C 2.227 178.796 176.600 -0.050 0.000 1.049 102 K CA 1.157 57.448 56.287 0.006 0.000 0.933 102 K CB -0.075 32.433 32.500 0.014 0.000 0.717 102 K HN 0.271 nan 8.250 nan 0.000 0.442 103 R N 0.846 121.271 120.500 -0.123 0.000 2.152 103 R HA -0.161 4.181 4.340 0.003 0.000 0.232 103 R C 1.864 178.078 176.300 -0.143 0.000 1.117 103 R CA 1.496 57.505 56.100 -0.151 0.000 0.981 103 R CB -0.048 30.115 30.300 -0.228 0.000 0.870 103 R HN 0.457 nan 8.270 nan 0.000 0.451 104 Q N -0.997 118.708 119.800 -0.157 0.000 2.247 104 Q HA 0.223 4.565 4.340 0.003 0.000 0.204 104 Q C 0.581 176.583 176.000 0.002 0.000 0.872 104 Q CA 0.388 56.139 55.803 -0.086 0.000 0.951 104 Q CB 1.015 29.689 28.738 -0.106 0.000 1.099 104 Q HN 0.243 nan 8.270 nan 0.000 0.501 105 G N 0.799 109.607 108.800 0.014 0.000 2.147 105 G HA2 -0.245 3.716 3.960 0.003 0.000 0.244 105 G HA3 -0.245 3.716 3.960 0.003 0.000 0.244 105 G C -0.062 174.907 174.900 0.115 0.000 1.005 105 G CA 0.130 45.264 45.100 0.056 0.000 0.713 105 G HN 0.269 nan 8.290 nan 0.000 0.515 106 V N 0.971 120.970 119.914 0.143 0.000 2.408 106 V HA 0.645 4.767 4.120 0.003 0.000 0.267 106 V C 0.969 177.251 176.094 0.313 0.000 1.047 106 V CA -0.099 62.342 62.300 0.235 0.000 0.937 106 V CB 1.136 33.099 31.823 0.234 0.000 0.999 106 V HN 1.027 nan 8.190 nan 0.000 0.472 107 A N 6.442 129.438 122.820 0.294 0.000 2.363 107 A HA 0.736 5.058 4.320 0.003 0.000 0.270 107 A C 0.017 177.815 177.584 0.357 0.000 1.121 107 A CA -0.143 52.050 52.037 0.259 0.000 0.800 107 A CB 0.143 19.240 19.000 0.162 0.000 1.052 107 A HN 1.158 nan 8.150 nan 0.000 0.493 108 H N 0.299 119.492 119.070 0.204 0.000 2.917 108 H HA 0.585 5.144 4.556 0.006 0.000 0.299 108 H C -1.912 173.596 175.328 0.300 0.000 1.418 108 H CA -0.607 55.591 56.048 0.250 0.000 1.138 108 H CB 0.967 30.806 29.762 0.128 0.000 1.830 108 H HN 0.801 nan 8.280 nan 0.000 0.514 109 H N 0.248 119.368 119.070 0.084 0.000 2.974 109 H HA 0.529 5.085 4.556 -0.000 0.000 0.366 109 H C -1.163 174.083 175.328 -0.136 0.000 1.155 109 H CA -0.488 55.470 56.048 -0.150 0.000 1.186 109 H CB 1.445 31.088 29.762 -0.199 0.000 1.799 109 H HN 0.613 nan 8.280 nan 0.000 0.541 110 I N 5.050 125.204 120.570 -0.693 0.000 2.342 110 I HA 0.186 4.358 4.170 0.003 0.000 0.291 110 I C -0.681 175.053 176.117 -0.637 0.000 1.010 110 I CA -0.260 60.816 61.300 -0.373 0.000 1.308 110 I CB 0.434 38.344 38.000 -0.150 0.000 1.400 110 I HN 0.414 nan 8.210 nan 0.000 0.488 111 F N 5.822 125.684 119.950 -0.147 0.000 2.375 111 F HA 0.362 4.894 4.527 0.008 0.000 0.361 111 F C 0.039 175.770 175.800 -0.115 0.000 1.117 111 F CA -0.828 57.105 58.000 -0.112 0.000 1.037 111 F CB 1.406 40.361 39.000 -0.074 0.000 1.192 111 F HN 0.040 nan 8.300 nan 0.000 0.452 112 V N 5.432 125.336 119.914 -0.017 0.000 2.432 112 V HA 0.202 4.323 4.120 0.003 0.000 0.271 112 V C 0.158 176.234 176.094 -0.031 0.000 1.046 112 V CA -0.507 61.740 62.300 -0.089 0.000 0.945 112 V CB 1.087 32.733 31.823 -0.295 0.000 0.992 112 V HN 0.529 nan 8.190 nan 0.000 0.471 113 L N 4.944 126.200 121.223 0.055 0.000 2.360 113 L HA 0.421 4.763 4.340 0.003 0.000 0.265 113 L C 0.142 177.108 176.870 0.161 0.000 1.066 113 L CA -0.281 54.594 54.840 0.058 0.000 0.929 113 L CB 0.441 42.520 42.059 0.033 0.000 1.306 113 L HN 0.562 nan 8.230 nan 0.000 0.434 114 N N 2.906 121.690 118.700 0.141 0.000 2.420 114 N HA 0.047 4.789 4.740 0.003 0.000 0.249 114 N C -0.373 175.274 175.510 0.229 0.000 1.033 114 N CA -0.119 53.101 53.050 0.283 0.000 0.944 114 N CB 0.940 39.527 38.487 0.167 0.000 1.113 114 N HN 0.465 nan 8.380 nan 0.000 0.502 115 Q N 3.225 123.194 119.800 0.281 0.000 2.324 115 Q HA 0.157 4.499 4.340 0.003 0.000 0.257 115 Q C 0.665 176.785 176.000 0.200 0.000 1.080 115 Q CA -0.274 55.652 55.803 0.206 0.000 0.907 115 Q CB 0.511 29.370 28.738 0.203 0.000 1.274 115 Q HN 0.633 nan 8.270 nan 0.000 0.434 116 V N 0.232 120.239 119.914 0.155 0.000 3.578 116 V HA 0.142 4.263 4.120 0.003 0.000 0.290 116 V C 0.178 176.321 176.094 0.082 0.000 1.376 116 V CA 0.175 62.546 62.300 0.118 0.000 1.083 116 V CB -0.418 31.466 31.823 0.102 0.000 0.911 116 V HN 0.770 nan 8.190 nan 0.000 0.433 117 D N 0.584 121.045 120.400 0.102 0.000 2.372 117 D HA 0.132 4.773 4.640 0.003 0.000 0.243 117 D C 0.884 177.148 176.300 -0.059 0.000 1.297 117 D CA -0.524 53.485 54.000 0.015 0.000 0.958 117 D CB 0.454 41.330 40.800 0.125 0.000 1.114 117 D HN -0.053 nan 8.370 nan 0.000 0.496 118 R N -0.503 119.814 120.500 -0.305 0.000 2.427 118 R HA 0.219 4.561 4.340 0.003 0.000 0.262 118 R C -0.462 175.666 176.300 -0.286 0.000 0.943 118 R CA -0.417 55.524 56.100 -0.264 0.000 1.081 118 R CB -0.693 29.439 30.300 -0.281 0.000 1.166 118 R HN 0.383 nan 8.270 nan 0.000 0.534 119 F N 1.077 121.062 119.950 0.059 0.000 2.368 119 F HA 0.304 4.832 4.527 0.003 0.000 0.308 119 F C 1.540 177.449 175.800 0.182 0.000 1.198 119 F CA -0.642 57.368 58.000 0.017 0.000 1.130 119 F CB 0.235 39.136 39.000 -0.166 0.000 1.300 119 F HN -0.318 nan 8.300 nan 0.000 0.537 120 R N 0.077 120.847 120.500 0.451 0.000 2.811 120 R HA 0.047 4.388 4.340 0.003 0.000 0.265 120 R C -0.649 176.009 176.300 0.597 0.000 1.026 120 R CA -0.346 56.042 56.100 0.482 0.000 1.142 120 R CB 0.055 30.635 30.300 0.468 0.000 1.027 120 R HN 0.397 nan 8.270 nan 0.000 0.465 121 F N 2.127 122.272 119.950 0.325 0.000 2.538 121 F HA -0.002 4.526 4.527 0.002 0.000 0.371 121 F C 0.429 176.349 175.800 0.200 0.000 1.087 121 F CA 0.149 58.292 58.000 0.239 0.000 1.250 121 F CB 0.371 39.464 39.000 0.155 0.000 1.110 121 F HN 0.337 nan 8.300 nan 0.000 0.570 122 N N 6.158 124.518 118.700 -0.568 0.000 2.804 122 N HA 0.143 4.884 4.740 0.003 0.000 0.251 122 N C 0.999 176.104 175.510 -0.674 0.000 1.250 122 N CA -0.309 52.413 53.050 -0.548 0.000 0.820 122 N CB 0.332 38.303 38.487 -0.860 0.000 1.156 122 N HN 0.870 nan 8.380 nan 0.000 0.512 123 R N 2.116 122.299 120.500 -0.528 0.000 2.096 123 R HA -0.172 4.170 4.340 0.003 0.000 0.240 123 R C 1.549 177.689 176.300 -0.267 0.000 1.139 123 R CA 2.237 58.140 56.100 -0.328 0.000 0.952 123 R CB -0.028 30.258 30.300 -0.023 0.000 0.854 123 R HN 0.478 nan 8.270 nan 0.000 0.436 124 A N -0.174 122.496 122.820 -0.249 0.000 1.902 124 A HA -0.118 4.204 4.320 0.003 0.000 0.217 124 A C 2.224 179.680 177.584 -0.213 0.000 1.181 124 A CA 1.893 53.801 52.037 -0.216 0.000 0.623 124 A CB -0.544 18.352 19.000 -0.173 0.000 0.818 124 A HN 0.443 nan 8.150 nan 0.000 0.443 125 S N -0.160 115.366 115.700 -0.290 0.000 2.402 125 S HA -0.051 4.421 4.470 0.003 0.000 0.229 125 S C 1.790 176.244 174.600 -0.243 0.000 1.021 125 S CA 1.244 59.284 58.200 -0.268 0.000 0.974 125 S CB -0.439 62.540 63.200 -0.368 0.000 0.800 125 S HN 0.501 nan 8.310 nan 0.000 0.484 126 L N 1.077 122.138 121.223 -0.271 0.000 2.042 126 L HA -0.119 4.222 4.340 0.003 0.000 0.210 126 L C 2.190 178.962 176.870 -0.163 0.000 1.076 126 L CA 0.897 55.607 54.840 -0.217 0.000 0.749 126 L CB -0.577 41.352 42.059 -0.217 0.000 0.893 126 L HN 0.305 nan 8.230 nan 0.000 0.432 127 I N 0.047 120.530 120.570 -0.145 0.000 2.226 127 I HA -0.250 3.922 4.170 0.003 0.000 0.245 127 I C 2.232 178.315 176.117 -0.057 0.000 1.100 127 I CA 1.309 62.542 61.300 -0.112 0.000 1.374 127 I CB -1.224 36.699 38.000 -0.128 0.000 1.057 127 I HN 0.365 nan 8.210 nan 0.000 0.413 128 N N 0.963 119.659 118.700 -0.007 0.000 2.094 128 N HA -0.147 4.594 4.740 0.003 0.000 0.191 128 N C 2.005 177.518 175.510 0.005 0.000 1.023 128 N CA 1.121 54.224 53.050 0.088 0.000 0.857 128 N CB -0.582 37.916 38.487 0.018 0.000 1.013 128 N HN 0.176 nan 8.380 nan 0.000 0.426 129 V N 0.714 120.507 119.914 -0.202 0.000 2.307 129 V HA -0.129 3.993 4.120 0.003 0.000 0.245 129 V C 2.456 178.450 176.094 -0.167 0.000 1.045 129 V CA 1.980 64.035 62.300 -0.408 0.000 1.024 129 V CB -1.262 30.171 31.823 -0.650 0.000 0.651 129 V HN 0.349 nan 8.190 nan 0.000 0.449 130 G N -0.776 107.944 108.800 -0.133 0.000 2.469 130 G HA2 -0.347 3.614 3.960 0.003 0.000 0.219 130 G HA3 -0.347 3.614 3.960 0.003 0.000 0.219 130 G C 1.586 176.396 174.900 -0.150 0.000 1.150 130 G CA 1.169 46.182 45.100 -0.144 0.000 0.763 130 G HN 0.479 nan 8.290 nan 0.000 0.561 131 F N 1.357 121.159 119.950 -0.246 0.000 2.102 131 F HA -0.095 4.434 4.527 0.004 0.000 0.298 131 F C 3.052 178.797 175.800 -0.092 0.000 1.105 131 F CA 2.090 59.945 58.000 -0.242 0.000 1.239 131 F CB -0.186 38.645 39.000 -0.282 0.000 0.991 131 F HN 0.182 nan 8.300 nan 0.000 0.474 132 Q N -0.837 119.063 119.800 0.167 0.000 2.061 132 Q HA -0.254 4.088 4.340 0.003 0.000 0.204 132 Q C 2.263 178.269 176.000 0.011 0.000 0.984 132 Q CA 2.137 58.012 55.803 0.120 0.000 0.846 132 Q CB -0.696 28.174 28.738 0.220 0.000 0.902 132 Q HN 0.539 nan 8.270 nan 0.000 0.421 133 F N 1.292 121.175 119.950 -0.111 0.000 2.113 133 F HA 0.019 4.546 4.527 -0.000 0.000 0.297 133 F C 0.969 176.651 175.800 -0.196 0.000 1.103 133 F CA 0.480 58.416 58.000 -0.106 0.000 1.248 133 F CB -0.248 38.690 39.000 -0.103 0.000 0.999 133 F HN -0.083 nan 8.300 nan 0.000 0.475 134 A N 0.663 123.322 122.820 -0.268 0.000 2.540 134 A HA 0.248 4.569 4.320 0.003 0.000 0.239 134 A C 0.630 178.099 177.584 -0.193 0.000 1.061 134 A CA 0.421 52.214 52.037 -0.406 0.000 0.758 134 A CB -0.382 18.176 19.000 -0.736 0.000 0.991 134 A HN 0.441 nan 8.150 nan 0.000 0.502 135 S N 1.108 116.842 115.700 0.057 0.000 2.573 135 S HA 0.049 4.521 4.470 0.003 0.000 0.277 135 S C 0.595 175.207 174.600 0.020 0.000 1.346 135 S CA 0.039 58.249 58.200 0.017 0.000 1.034 135 S CB 0.287 63.520 63.200 0.056 0.000 0.879 135 S HN 0.608 nan 8.310 nan 0.000 0.528 136 D N 2.570 122.936 120.400 -0.057 0.000 2.351 136 D HA -0.068 4.574 4.640 0.003 0.000 0.216 136 D C 1.803 178.075 176.300 -0.046 0.000 0.968 136 D CA 0.650 54.620 54.000 -0.050 0.000 0.899 136 D CB -0.361 40.414 40.800 -0.042 0.000 0.907 136 D HN 0.359 nan 8.370 nan 0.000 0.514 137 V N 0.320 120.163 119.914 -0.118 0.000 2.594 137 V HA -0.214 3.907 4.120 0.003 0.000 0.253 137 V C 0.402 176.346 176.094 -0.249 0.000 1.069 137 V CA 0.964 63.132 62.300 -0.219 0.000 1.082 137 V CB -0.683 30.932 31.823 -0.348 0.000 0.680 137 V HN 0.181 nan 8.190 nan 0.000 0.469 138 Y N 1.665 121.986 120.300 0.034 0.000 2.486 138 Y HA 0.214 4.764 4.550 -0.000 0.000 0.348 138 Y C 1.174 177.140 175.900 0.111 0.000 1.000 138 Y CA -1.081 57.064 58.100 0.076 0.000 1.253 138 Y CB 0.259 38.740 38.460 0.035 0.000 1.140 138 Y HN 0.288 nan 8.280 nan 0.000 0.526 139 D N 1.680 122.289 120.400 0.349 0.000 2.349 139 D HA -0.005 4.637 4.640 0.003 0.000 0.214 139 D C -0.376 176.296 176.300 0.619 0.000 1.063 139 D CA 0.181 54.421 54.000 0.400 0.000 0.847 139 D CB -0.316 40.679 40.800 0.326 0.000 0.933 139 D HN 0.562 nan 8.370 nan 0.000 0.513 140 Y N -1.114 119.394 120.300 0.347 0.000 2.609 140 Y HA 0.559 5.112 4.550 0.004 0.000 0.336 140 Y C -0.993 175.057 175.900 0.251 0.000 1.129 140 Y CA -1.943 56.334 58.100 0.295 0.000 1.040 140 Y CB 0.958 39.587 38.460 0.281 0.000 1.310 140 Y HN -0.125 nan 8.280 nan 0.000 0.460 141 I N 0.871 121.569 120.570 0.213 0.000 2.750 141 I HA 1.011 5.183 4.170 0.003 0.000 0.308 141 I C -0.795 175.373 176.117 0.086 0.000 1.016 141 I CA -1.226 60.101 61.300 0.046 0.000 1.098 141 I CB 2.235 40.228 38.000 -0.013 0.000 1.279 141 I HN 0.857 nan 8.210 nan 0.000 0.454 142 A N 6.524 129.392 122.820 0.080 0.000 2.310 142 A HA 0.633 4.954 4.320 0.003 0.000 0.304 142 A C -0.353 177.318 177.584 0.144 0.000 1.231 142 A CA -0.649 51.491 52.037 0.172 0.000 0.799 142 A CB 0.719 19.923 19.000 0.339 0.000 1.162 142 A HN 0.829 nan 8.150 nan 0.000 0.486 143 M N 2.719 122.355 119.600 0.061 0.000 2.251 143 M HA 0.140 4.622 4.480 0.003 0.000 0.346 143 M C -0.370 175.984 176.300 0.090 0.000 1.499 143 M CA 0.705 56.016 55.300 0.019 0.000 1.128 143 M CB -0.139 32.415 32.600 -0.077 0.000 1.809 143 M HN 0.834 nan 8.290 nan 0.000 0.464 144 H N 1.954 121.074 119.070 0.082 0.000 2.924 144 H HA 0.225 4.784 4.556 0.004 0.000 0.333 144 H C -1.145 174.240 175.328 0.097 0.000 0.979 144 H CA -0.959 55.183 56.048 0.156 0.000 1.326 144 H CB 1.033 30.982 29.762 0.312 0.000 1.600 144 H HN 0.567 nan 8.280 nan 0.000 0.520 145 D N 3.216 123.767 120.400 0.250 0.000 2.423 145 D HA -0.088 4.554 4.640 0.003 0.000 0.238 145 D C 1.149 177.584 176.300 0.224 0.000 1.142 145 D CA 0.128 54.254 54.000 0.208 0.000 0.884 145 D CB 1.801 42.710 40.800 0.181 0.000 1.199 145 D HN 0.327 nan 8.370 nan 0.000 0.438 146 V N 1.536 121.443 119.914 -0.011 0.000 3.217 146 V HA -0.136 3.986 4.120 0.003 0.000 0.264 146 V C 0.830 176.976 176.094 0.086 0.000 1.135 146 V CA 1.345 63.478 62.300 -0.277 0.000 1.142 146 V CB -0.228 31.457 31.823 -0.230 0.000 0.754 146 V HN 0.519 nan 8.190 nan 0.000 0.484 147 D N -0.978 119.531 120.400 0.181 0.000 2.402 147 D HA 0.139 4.781 4.640 0.003 0.000 0.216 147 D C 0.038 176.524 176.300 0.310 0.000 1.128 147 D CA -0.214 53.919 54.000 0.222 0.000 0.833 147 D CB 0.371 41.277 40.800 0.177 0.000 0.971 147 D HN 0.392 nan 8.370 nan 0.000 0.503 148 L N 1.036 122.447 121.223 0.314 0.000 2.345 148 L HA 0.465 4.807 4.340 0.003 0.000 0.274 148 L C -1.597 175.432 176.870 0.264 0.000 0.999 148 L CA -0.621 54.343 54.840 0.205 0.000 0.849 148 L CB 1.229 43.298 42.059 0.016 0.000 1.220 148 L HN -0.026 nan 8.230 nan 0.000 0.422 149 L N 7.198 128.519 121.223 0.164 0.000 2.341 149 L HA 0.627 4.969 4.340 0.003 0.000 0.278 149 L C -2.217 174.699 176.870 0.076 0.000 1.005 149 L CA -1.810 52.982 54.840 -0.079 0.000 0.818 149 L CB 2.162 43.850 42.059 -0.619 0.000 1.259 149 L HN 0.438 nan 8.230 nan 0.000 0.418 150 P HA 0.136 nan 4.420 nan 0.000 0.276 150 P C 0.037 177.282 177.300 -0.092 0.000 1.235 150 P CA -0.159 62.839 63.100 -0.170 0.000 0.772 150 P CB 1.263 32.684 31.700 -0.466 0.000 0.871 151 L N 1.453 122.615 121.223 -0.102 0.000 2.693 151 L HA 0.257 4.599 4.340 0.003 0.000 0.235 151 L C 0.929 177.855 176.870 0.094 0.000 1.127 151 L CA 0.264 55.140 54.840 0.060 0.000 0.914 151 L CB -0.200 41.867 42.059 0.013 0.000 1.193 151 L HN 0.370 nan 8.230 nan 0.000 0.502 152 N N 0.318 119.072 118.700 0.090 0.000 2.483 152 N HA 0.092 4.834 4.740 0.003 0.000 0.267 152 N C 0.100 175.771 175.510 0.268 0.000 0.998 152 N CA -0.224 52.888 53.050 0.104 0.000 0.918 152 N CB 1.507 39.980 38.487 -0.023 0.000 1.215 152 N HN -0.096 nan 8.380 nan 0.000 0.500 153 D N 1.577 122.070 120.400 0.154 0.000 2.309 153 D HA -0.079 4.563 4.640 0.003 0.000 0.212 153 D C 0.609 176.917 176.300 0.013 0.000 0.968 153 D CA 0.792 54.772 54.000 -0.033 0.000 0.882 153 D CB 0.279 40.983 40.800 -0.160 0.000 0.918 153 D HN 0.525 nan 8.370 nan 0.000 0.503 154 N N 0.198 118.937 118.700 0.066 0.000 2.521 154 N HA -0.021 4.721 4.740 0.003 0.000 0.188 154 N C 0.379 175.960 175.510 0.119 0.000 1.146 154 N CA 0.080 53.169 53.050 0.066 0.000 0.893 154 N CB 0.296 38.806 38.487 0.039 0.000 0.975 154 N HN 0.281 nan 8.380 nan 0.000 0.451 155 L N 2.066 123.416 121.223 0.211 0.000 2.454 155 L HA 0.180 4.522 4.340 0.003 0.000 0.284 155 L C 0.007 177.115 176.870 0.396 0.000 1.139 155 L CA -0.053 54.950 54.840 0.271 0.000 0.911 155 L CB 0.004 42.252 42.059 0.314 0.000 1.262 155 L HN -0.130 nan 8.230 nan 0.000 0.453 156 L N 3.758 125.133 121.223 0.254 0.000 2.265 156 L HA 0.179 4.520 4.340 0.003 0.000 0.288 156 L C -0.281 176.791 176.870 0.337 0.000 1.058 156 L CA -0.525 54.486 54.840 0.285 0.000 0.809 156 L CB 0.526 42.684 42.059 0.165 0.000 1.179 156 L HN 0.428 nan 8.230 nan 0.000 0.429 157 Y N 2.347 122.804 120.300 0.261 0.000 2.930 157 Y HA 0.070 4.623 4.550 0.005 0.000 0.386 157 Y C 1.019 177.139 175.900 0.366 0.000 1.185 157 Y CA -0.674 57.615 58.100 0.315 0.000 1.922 157 Y CB -0.497 38.161 38.460 0.331 0.000 2.006 157 Y HN 0.539 nan 8.280 nan 0.000 0.431 158 E N -1.356 119.043 120.200 0.332 0.000 2.280 158 E HA 0.144 4.496 4.350 0.003 0.000 0.261 158 E C -0.874 175.675 176.600 -0.084 0.000 1.088 158 E CA -1.155 55.368 56.400 0.207 0.000 0.915 158 E CB 0.788 30.566 29.700 0.130 0.000 1.141 158 E HN 0.276 nan 8.360 nan 0.000 0.433 159 Y N 1.886 121.847 120.300 -0.564 0.000 2.721 159 Y HA 0.085 4.637 4.550 0.003 0.000 0.329 159 Y C -2.168 173.428 175.900 -0.507 0.000 1.211 159 Y CA -1.451 56.002 58.100 -1.078 0.000 1.512 159 Y CB 0.248 37.985 38.460 -1.205 0.000 1.249 159 Y HN 0.413 nan 8.280 nan 0.000 0.549 160 P HA 0.070 nan 4.420 nan 0.000 0.272 160 P C -0.751 176.292 177.300 -0.428 0.000 1.223 160 P CA -0.140 62.712 63.100 -0.415 0.000 0.784 160 P CB 0.686 32.222 31.700 -0.273 0.000 0.923 161 S N 0.415 116.010 115.700 -0.175 0.000 2.626 161 S HA 0.039 4.511 4.470 0.003 0.000 0.257 161 S C 1.450 176.035 174.600 -0.025 0.000 1.288 161 S CA 0.423 58.573 58.200 -0.084 0.000 0.980 161 S CB -0.170 63.017 63.200 -0.023 0.000 0.975 161 S HN 0.473 nan 8.310 nan 0.000 0.577 162 S N 0.376 116.094 115.700 0.029 0.000 2.474 162 S HA -0.027 4.444 4.470 0.003 0.000 0.235 162 S C 1.765 176.421 174.600 0.094 0.000 0.997 162 S CA 0.686 58.948 58.200 0.103 0.000 0.949 162 S CB -0.984 62.259 63.200 0.072 0.000 0.766 162 S HN 0.638 nan 8.310 nan 0.000 0.517 163 L N 1.063 122.300 121.223 0.024 0.000 2.131 163 L HA 0.174 4.515 4.340 0.003 0.000 0.210 163 L C 1.695 178.497 176.870 -0.114 0.000 1.092 163 L CA 0.932 55.750 54.840 -0.037 0.000 0.759 163 L CB -1.096 40.947 42.059 -0.028 0.000 0.903 163 L HN 0.707 nan 8.230 nan 0.000 0.435 164 G N -2.027 106.730 108.800 -0.072 0.000 2.332 164 G HA2 0.025 3.986 3.960 0.003 0.000 0.265 164 G HA3 0.025 3.986 3.960 0.003 0.000 0.265 164 G C -3.014 171.888 174.900 0.004 0.000 1.329 164 G CA -1.002 43.987 45.100 -0.185 0.000 0.949 164 G HN -0.236 nan 8.290 nan 0.000 0.476 165 P HA 0.466 nan 4.420 nan 0.000 0.272 165 P C -0.568 176.771 177.300 0.065 0.000 1.223 165 P CA -0.280 62.870 63.100 0.083 0.000 0.784 165 P CB 0.858 32.624 31.700 0.109 0.000 0.923 166 L N 3.525 124.795 121.223 0.078 0.000 2.280 166 L HA 0.381 4.723 4.340 0.003 0.000 0.287 166 L C -0.789 176.143 176.870 0.103 0.000 1.023 166 L CA -0.583 54.297 54.840 0.067 0.000 0.819 166 L CB 0.125 42.203 42.059 0.032 0.000 1.212 166 L HN 0.321 nan 8.230 nan 0.000 0.420 167 H N 5.551 124.613 119.070 -0.012 0.000 2.690 167 H HA 0.349 4.907 4.556 0.003 0.000 0.289 167 H C 0.729 176.038 175.328 -0.031 0.000 1.089 167 H CA -0.539 55.483 56.048 -0.042 0.000 1.299 167 H CB 0.685 30.420 29.762 -0.045 0.000 1.405 167 H HN 0.638 nan 8.280 nan 0.000 0.463 168 I N 3.282 123.708 120.570 -0.240 0.000 2.353 168 I HA -0.064 4.107 4.170 0.003 0.000 0.248 168 I C 1.414 177.425 176.117 -0.177 0.000 1.119 168 I CA 0.964 62.135 61.300 -0.214 0.000 1.417 168 I CB -1.078 36.733 38.000 -0.315 0.000 1.078 168 I HN 0.669 nan 8.210 nan 0.000 0.421 169 A N 1.498 124.001 122.820 -0.528 0.000 3.197 169 A HA 0.505 4.827 4.320 0.003 0.000 0.263 169 A C 1.056 178.458 177.584 -0.304 0.000 1.524 169 A CA -0.162 51.645 52.037 -0.383 0.000 1.176 169 A CB -1.335 17.453 19.000 -0.352 0.000 1.096 169 A HN 0.319 nan 8.150 nan 0.000 0.655 170 G N 0.852 109.491 108.800 -0.269 0.000 2.559 170 G HA2 0.313 4.275 3.960 0.003 0.000 0.235 170 G HA3 0.313 4.275 3.960 0.003 0.000 0.235 170 G C -0.874 174.182 174.900 0.260 0.000 1.266 170 G CA -0.645 44.468 45.100 0.022 0.000 0.847 170 G HN 0.307 nan 8.290 nan 0.000 0.583 171 P HA -0.041 nan 4.420 nan 0.000 0.225 171 P C 1.062 178.495 177.300 0.222 0.000 1.148 171 P CA 1.035 64.272 63.100 0.228 0.000 0.779 171 P CB 0.276 32.051 31.700 0.125 0.000 0.780 172 K N -0.748 119.750 120.400 0.163 0.000 2.459 172 K HA 0.143 4.465 4.320 0.003 0.000 0.193 172 K C 1.649 178.327 176.600 0.129 0.000 1.030 172 K CA 0.531 56.882 56.287 0.106 0.000 1.026 172 K CB 0.033 32.577 32.500 0.072 0.000 0.809 172 K HN 0.249 nan 8.250 nan 0.000 0.504 173 L N -1.630 119.723 121.223 0.218 0.000 2.730 173 L HA 0.165 4.507 4.340 0.003 0.000 0.236 173 L C 0.755 177.862 176.870 0.394 0.000 1.061 173 L CA -0.372 54.629 54.840 0.268 0.000 0.898 173 L CB 0.012 42.258 42.059 0.311 0.000 1.270 173 L HN 0.108 nan 8.230 nan 0.000 0.500 174 H N 3.433 122.656 119.070 0.255 0.000 2.928 174 H HA 0.034 4.592 4.556 0.003 0.000 0.338 174 H C -1.599 173.813 175.328 0.140 0.000 1.047 174 H CA -0.942 55.175 56.048 0.116 0.000 1.435 174 H CB 1.167 30.911 29.762 -0.030 0.000 1.428 174 H HN -0.138 nan 8.280 nan 0.000 0.590 175 P HA -0.075 nan 4.420 nan 0.000 0.229 175 P C 0.560 177.916 177.300 0.093 0.000 1.160 175 P CA 1.252 64.401 63.100 0.081 0.000 0.777 175 P CB 0.429 32.131 31.700 0.003 0.000 0.814 176 K N -2.136 118.253 120.400 -0.019 0.000 2.485 176 K HA 0.099 4.421 4.320 0.003 0.000 0.200 176 K C -0.191 175.736 176.600 -1.123 0.000 1.352 176 K CA 0.102 56.066 56.287 -0.538 0.000 0.953 176 K CB 0.668 32.746 32.500 -0.702 0.000 1.387 176 K HN -0.116 nan 8.250 nan 0.000 0.512 177 Y N 0.818 120.613 120.300 -0.843 0.000 2.331 177 Y HA 0.311 4.862 4.550 0.002 0.000 0.338 177 Y C 0.289 175.614 175.900 -0.960 0.000 0.992 177 Y CA -0.734 56.696 58.100 -1.115 0.000 1.121 177 Y CB 1.358 38.755 38.460 -1.770 0.000 1.184 177 Y HN 0.106 nan 8.280 nan 0.000 0.469 178 H N 2.158 121.155 119.070 -0.121 0.000 3.230 178 H HA 0.082 4.640 4.556 0.003 0.000 0.259 178 H C -0.679 174.659 175.328 0.017 0.000 1.195 178 H CA -0.437 55.582 56.048 -0.048 0.000 1.112 178 H CB -0.022 29.750 29.762 0.016 0.000 1.638 178 H HN 0.678 nan 8.280 nan 0.000 0.624 179 Y N -0.287 120.037 120.300 0.041 0.000 2.301 179 Y HA 0.300 4.852 4.550 0.003 0.000 0.328 179 Y C 1.088 177.013 175.900 0.041 0.000 1.242 179 Y CA -0.924 57.196 58.100 0.034 0.000 1.323 179 Y CB 0.846 39.300 38.460 -0.010 0.000 1.266 179 Y HN -0.305 nan 8.280 nan 0.000 0.527 180 D N 0.847 121.329 120.400 0.136 0.000 2.116 180 D HA -0.203 4.439 4.640 0.003 0.000 0.193 180 D C 0.648 176.890 176.300 -0.098 0.000 0.998 180 D CA 1.819 55.835 54.000 0.025 0.000 0.836 180 D CB -0.071 40.744 40.800 0.024 0.000 0.951 180 D HN 0.680 nan 8.370 nan 0.000 0.449 181 N N -0.020 118.571 118.700 -0.182 0.000 2.279 181 N HA 0.005 4.747 4.740 0.003 0.000 0.226 181 N C -0.242 174.947 175.510 -0.535 0.000 1.126 181 N CA -0.292 52.405 53.050 -0.589 0.000 0.846 181 N CB -0.121 37.625 38.487 -1.234 0.000 1.050 181 N HN 0.095 nan 8.380 nan 0.000 0.502 182 F N 2.215 121.727 119.950 -0.730 0.000 2.578 182 F HA 0.025 4.554 4.527 0.003 0.000 0.381 182 F C 1.147 176.586 175.800 -0.601 0.000 1.069 182 F CA -0.243 57.230 58.000 -0.879 0.000 1.231 182 F CB 0.747 39.035 39.000 -1.187 0.000 1.086 182 F HN -0.079 nan 8.300 nan 0.000 0.564 183 V N 4.280 123.446 119.914 -1.246 0.000 3.078 183 V HA 0.528 4.650 4.120 0.003 0.000 0.344 183 V C 0.800 176.150 176.094 -1.240 0.000 1.409 183 V CA 0.260 61.705 62.300 -1.425 0.000 1.146 183 V CB -0.521 30.938 31.823 -0.607 0.000 1.126 183 V HN 0.909 nan 8.190 nan 0.000 0.513 184 G N -0.226 107.457 108.800 -1.861 0.000 2.535 184 G HA2 0.544 4.505 3.960 0.003 0.000 0.282 184 G HA3 0.544 4.505 3.960 0.003 0.000 0.282 184 G C 0.994 175.676 174.900 -0.364 0.000 1.350 184 G CA 0.313 44.856 45.100 -0.927 0.000 1.039 184 G HN 1.415 nan 8.290 nan 0.000 0.509 185 G N -0.791 107.980 108.800 -0.049 0.000 5.452 185 G HA2 -0.280 3.682 3.960 0.003 0.000 0.310 185 G HA3 -0.280 3.682 3.960 0.003 0.000 0.310 185 G C 0.266 175.084 174.900 -0.138 0.000 1.392 185 G CA 0.774 45.886 45.100 0.020 0.000 0.942 185 G HN 1.177 nan 8.290 nan 0.000 0.776 186 I N 0.529 120.988 120.570 -0.184 0.000 2.529 186 I HA 0.625 4.797 4.170 0.003 0.000 0.284 186 I C -1.156 174.908 176.117 -0.089 0.000 1.088 186 I CA -0.622 60.506 61.300 -0.288 0.000 1.062 186 I CB 1.973 39.684 38.000 -0.481 0.000 1.218 186 I HN 0.433 nan 8.210 nan 0.000 0.442 187 L N 7.620 128.824 121.223 -0.031 0.000 2.438 187 L HA 0.644 4.986 4.340 0.003 0.000 0.270 187 L C -1.879 175.040 176.870 0.083 0.000 0.972 187 L CA -0.368 54.510 54.840 0.063 0.000 0.831 187 L CB 1.765 43.842 42.059 0.030 0.000 1.273 187 L HN 0.387 nan 8.230 nan 0.000 0.405 188 L N 5.611 126.907 121.223 0.122 0.000 2.307 188 L HA 0.789 5.130 4.340 0.003 0.000 0.284 188 L C -0.793 176.210 176.870 0.222 0.000 1.023 188 L CA -0.357 54.605 54.840 0.202 0.000 0.810 188 L CB 2.018 44.221 42.059 0.242 0.000 1.231 188 L HN 0.394 nan 8.230 nan 0.000 0.423 189 V N 3.459 123.535 119.914 0.269 0.000 2.686 189 V HA 0.493 4.615 4.120 0.003 0.000 0.306 189 V C 0.083 176.355 176.094 0.297 0.000 1.065 189 V CA -1.079 61.395 62.300 0.291 0.000 0.894 189 V CB 1.922 33.980 31.823 0.392 0.000 1.004 189 V HN 0.611 nan 8.190 nan 0.000 0.424 190 R N 2.009 122.610 120.500 0.169 0.000 2.698 190 R HA 0.145 4.486 4.340 0.003 0.000 0.266 190 R C 1.640 178.116 176.300 0.293 0.000 1.026 190 R CA -0.161 56.004 56.100 0.108 0.000 1.102 190 R CB 0.726 30.840 30.300 -0.311 0.000 0.978 190 R HN 0.715 nan 8.270 nan 0.000 0.436 191 R N 1.999 122.724 120.500 0.375 0.000 2.113 191 R HA -0.263 4.079 4.340 0.003 0.000 0.244 191 R C 1.029 177.591 176.300 0.436 0.000 1.142 191 R CA 2.302 58.708 56.100 0.509 0.000 0.953 191 R CB 0.033 30.548 30.300 0.358 0.000 0.860 191 R HN 0.599 nan 8.270 nan 0.000 0.438 192 E N -0.815 119.520 120.200 0.226 0.000 2.152 192 E HA -0.120 4.232 4.350 0.003 0.000 0.192 192 E C 1.818 178.547 176.600 0.215 0.000 0.983 192 E CA 1.537 58.045 56.400 0.181 0.000 0.818 192 E CB -0.191 29.556 29.700 0.078 0.000 0.758 192 E HN 0.629 nan 8.360 nan 0.000 0.467 193 H N -1.330 117.830 119.070 0.150 0.000 2.357 193 H HA -0.087 4.471 4.556 0.003 0.000 0.301 193 H C 1.676 177.055 175.328 0.085 0.000 1.082 193 H CA 0.903 56.999 56.048 0.081 0.000 1.342 193 H CB -0.077 29.721 29.762 0.060 0.000 1.389 193 H HN 0.129 nan 8.280 nan 0.000 0.511 194 F N 1.876 121.909 119.950 0.138 0.000 2.134 194 F HA -0.178 4.351 4.527 0.005 0.000 0.299 194 F C 2.414 178.120 175.800 -0.156 0.000 1.097 194 F CA 1.525 59.492 58.000 -0.056 0.000 1.264 194 F CB 0.009 38.828 39.000 -0.302 0.000 1.001 194 F HN -0.132 nan 8.300 nan 0.000 0.479 195 K N 0.007 120.452 120.400 0.075 0.000 2.057 195 K HA -0.206 4.116 4.320 0.003 0.000 0.207 195 K C 2.091 178.684 176.600 -0.011 0.000 1.049 195 K CA 1.718 58.036 56.287 0.053 0.000 0.931 195 K CB -0.189 32.459 32.500 0.247 0.000 0.714 195 K HN 0.351 nan 8.250 nan 0.000 0.440 196 Q N -0.399 119.416 119.800 0.025 0.000 2.181 196 Q HA -0.119 4.223 4.340 0.003 0.000 0.205 196 Q C 1.754 177.703 176.000 -0.085 0.000 0.980 196 Q CA 1.640 57.438 55.803 -0.008 0.000 0.862 196 Q CB -0.025 28.727 28.738 0.024 0.000 0.905 196 Q HN 0.365 nan 8.270 nan 0.000 0.429 197 M N 0.070 119.577 119.600 -0.155 0.000 2.618 197 M HA 0.026 4.508 4.480 0.003 0.000 0.240 197 M C 0.083 176.236 176.300 -0.244 0.000 1.123 197 M CA 0.024 55.185 55.300 -0.231 0.000 1.060 197 M CB 0.188 32.593 32.600 -0.325 0.000 1.535 197 M HN 0.148 nan 8.290 nan 0.000 0.507 198 N N 1.590 120.144 118.700 -0.242 0.000 2.740 198 N HA -0.144 4.597 4.740 0.003 0.000 0.248 198 N C 0.358 175.636 175.510 -0.387 0.000 1.062 198 N CA 0.938 53.851 53.050 -0.228 0.000 0.704 198 N CB -1.123 37.291 38.487 -0.122 0.000 0.968 198 N HN 0.699 nan 8.380 nan 0.000 0.547 199 G N -0.859 107.443 108.800 -0.831 0.000 2.581 199 G HA2 -0.341 3.620 3.960 0.003 0.000 0.291 199 G HA3 -0.341 3.620 3.960 0.003 0.000 0.291 199 G C 0.193 174.771 174.900 -0.537 0.000 1.277 199 G CA 0.726 44.948 45.100 -1.464 0.000 0.959 199 G HN 0.500 nan 8.290 nan 0.000 0.554 200 M N -0.004 119.393 119.600 -0.337 0.000 2.573 200 M HA 0.524 5.006 4.480 0.003 0.000 0.309 200 M C 0.918 177.180 176.300 -0.063 0.000 1.202 200 M CA -0.369 54.856 55.300 -0.126 0.000 0.975 200 M CB 1.861 34.331 32.600 -0.218 0.000 1.600 200 M HN 0.697 nan 8.290 nan 0.000 0.479 201 S N 0.425 116.138 115.700 0.022 0.000 2.572 201 S HA 0.093 4.564 4.470 0.003 0.000 0.279 201 S C 0.645 175.253 174.600 0.013 0.000 1.341 201 S CA -0.338 57.898 58.200 0.061 0.000 1.043 201 S CB 0.261 63.611 63.200 0.250 0.000 0.887 201 S HN 0.691 nan 8.310 nan 0.000 0.516 202 N N 2.092 120.757 118.700 -0.059 0.000 2.280 202 N HA 0.005 4.747 4.740 0.003 0.000 0.192 202 N C 1.339 176.685 175.510 -0.273 0.000 1.109 202 N CA 0.228 53.173 53.050 -0.175 0.000 0.855 202 N CB 0.143 38.556 38.487 -0.124 0.000 0.974 202 N HN 0.838 nan 8.380 nan 0.000 0.482 203 Q N -0.584 119.094 119.800 -0.205 0.000 2.444 203 Q HA -0.013 4.329 4.340 0.003 0.000 0.206 203 Q C -0.484 175.373 176.000 -0.239 0.000 0.948 203 Q CA 0.362 56.052 55.803 -0.189 0.000 0.946 203 Q CB -0.186 28.471 28.738 -0.136 0.000 1.027 203 Q HN 0.211 nan 8.270 nan 0.000 0.513 204 Y N 0.737 120.976 120.300 -0.101 0.000 2.594 204 Y HA 0.293 4.845 4.550 0.003 0.000 0.342 204 Y C -0.971 174.860 175.900 -0.115 0.000 1.010 204 Y CA -0.895 57.196 58.100 -0.016 0.000 1.270 204 Y CB 0.052 38.454 38.460 -0.098 0.000 1.125 204 Y HN 0.114 nan 8.280 nan 0.000 0.513 205 W N 2.282 123.775 121.300 0.322 0.000 2.478 205 W HA 0.605 5.266 4.660 0.003 0.000 0.318 205 W C 0.442 177.154 176.519 0.323 0.000 1.062 205 W CA -0.332 57.170 57.345 0.262 0.000 1.210 205 W CB 1.650 31.239 29.460 0.214 0.000 1.325 205 W HN 0.832 nan 8.180 nan 0.000 0.496 206 G N 2.113 111.214 108.800 0.502 0.000 2.756 206 G HA2 -0.276 3.686 3.960 0.003 0.000 0.678 206 G HA3 -0.276 3.686 3.960 0.003 0.000 0.678 206 G C -1.162 173.982 174.900 0.408 0.000 1.349 206 G CA -1.137 44.231 45.100 0.446 0.000 0.847 206 G HN 0.734 nan 8.290 nan 0.000 0.548 207 W N 1.141 122.572 121.300 0.218 0.000 2.223 207 W HA 0.500 5.162 4.660 0.002 0.000 0.334 207 W C 0.839 177.434 176.519 0.126 0.000 1.334 207 W CA 2.094 59.539 57.345 0.166 0.000 1.246 207 W CB 0.505 30.044 29.460 0.131 0.000 1.184 207 W HN 2.278 nan 8.180 nan 0.000 0.563 208 G N 4.400 112.758 108.800 -0.737 0.000 2.640 208 G HA2 -0.051 3.911 3.960 0.003 0.000 0.686 208 G HA3 -0.051 3.911 3.960 0.003 0.000 0.686 208 G C -0.151 174.439 174.900 -0.517 0.000 1.229 208 G CA -0.608 43.895 45.100 -0.995 0.000 0.796 208 G HN 1.419 nan 8.290 nan 0.000 0.654 209 L N -1.310 119.573 121.223 -0.567 0.000 4.808 209 L HA -0.276 4.066 4.340 0.003 0.000 0.396 209 L C 2.628 178.976 176.870 -0.871 0.000 0.811 209 L CA 2.403 56.947 54.840 -0.493 0.000 2.140 209 L CB -1.063 40.872 42.059 -0.206 0.000 1.363 209 L HN 1.036 nan 8.230 nan 0.000 0.611 210 E N 1.607 121.218 120.200 -0.982 0.000 2.150 210 E HA -0.204 4.148 4.350 0.003 0.000 0.193 210 E C 1.221 177.501 176.600 -0.532 0.000 0.985 210 E CA 2.036 57.798 56.400 -1.063 0.000 0.814 210 E CB -0.231 29.117 29.700 -0.586 0.000 0.752 210 E HN 0.776 nan 8.360 nan 0.000 0.466 211 D N 1.407 121.560 120.400 -0.413 0.000 2.137 211 D HA -0.160 4.481 4.640 0.003 0.000 0.202 211 D C 1.390 177.604 176.300 -0.142 0.000 0.970 211 D CA 1.025 54.871 54.000 -0.257 0.000 0.837 211 D CB -0.629 39.970 40.800 -0.335 0.000 0.981 211 D HN 0.086 nan 8.370 nan 0.000 0.475 212 D N 0.596 120.887 120.400 -0.182 0.000 2.144 212 D HA -0.161 4.480 4.640 0.003 0.000 0.199 212 D C 1.841 178.126 176.300 -0.024 0.000 0.984 212 D CA 0.830 54.789 54.000 -0.068 0.000 0.834 212 D CB -0.139 40.600 40.800 -0.102 0.000 0.955 212 D HN 0.303 nan 8.370 nan 0.000 0.465 213 E N 0.039 120.154 120.200 -0.142 0.000 2.077 213 E HA -0.158 4.194 4.350 0.003 0.000 0.193 213 E C 1.982 178.573 176.600 -0.014 0.000 0.989 213 E CA 0.383 56.740 56.400 -0.071 0.000 0.800 213 E CB -0.253 29.396 29.700 -0.084 0.000 0.746 213 E HN 0.202 nan 8.360 nan 0.000 0.452 214 F N 0.652 120.498 119.950 -0.173 0.000 2.171 214 F HA -0.196 4.333 4.527 0.003 0.000 0.300 214 F C 2.081 177.806 175.800 -0.126 0.000 1.090 214 F CA 1.146 59.049 58.000 -0.162 0.000 1.293 214 F CB -0.580 38.318 39.000 -0.170 0.000 1.013 214 F HN 0.045 nan 8.300 nan 0.000 0.486 215 F N 0.198 120.047 119.950 -0.168 0.000 2.126 215 F HA -0.225 4.303 4.527 0.002 0.000 0.299 215 F C 2.104 177.757 175.800 -0.245 0.000 1.096 215 F CA 1.940 59.802 58.000 -0.230 0.000 1.255 215 F CB -0.823 38.087 39.000 -0.151 0.000 0.997 215 F HN -0.175 nan 8.300 nan 0.000 0.479 216 V N 0.984 120.795 119.914 -0.171 0.000 2.343 216 V HA -0.289 3.833 4.120 0.003 0.000 0.247 216 V C 2.470 178.356 176.094 -0.347 0.000 1.051 216 V CA 2.162 64.315 62.300 -0.245 0.000 1.036 216 V CB -0.805 30.968 31.823 -0.083 0.000 0.654 216 V HN 0.284 nan 8.190 nan 0.000 0.451 217 R N -0.210 120.067 120.500 -0.372 0.000 2.091 217 R HA -0.136 4.206 4.340 0.003 0.000 0.238 217 R C 2.264 178.241 176.300 -0.537 0.000 1.136 217 R CA 1.780 57.625 56.100 -0.426 0.000 0.959 217 R CB -0.497 29.516 30.300 -0.478 0.000 0.856 217 R HN 0.449 nan 8.270 nan 0.000 0.437 218 I N 0.521 120.664 120.570 -0.711 0.000 2.142 218 I HA -0.288 3.884 4.170 0.003 0.000 0.240 218 I C 2.433 178.232 176.117 -0.530 0.000 1.078 218 I CA 1.228 62.131 61.300 -0.662 0.000 1.343 218 I CB -0.240 37.339 38.000 -0.700 0.000 1.046 218 I HN 0.095 nan 8.210 nan 0.000 0.405 219 R N 0.814 120.952 120.500 -0.604 0.000 2.081 219 R HA -0.152 4.190 4.340 0.003 0.000 0.235 219 R C 1.742 177.870 176.300 -0.287 0.000 1.131 219 R CA 1.369 57.205 56.100 -0.440 0.000 0.960 219 R CB -1.118 28.909 30.300 -0.456 0.000 0.856 219 R HN 0.398 nan 8.270 nan 0.000 0.436 220 D N 0.738 120.980 120.400 -0.264 0.000 2.218 220 D HA -0.082 4.560 4.640 0.003 0.000 0.204 220 D C 1.390 177.589 176.300 -0.167 0.000 0.976 220 D CA 1.334 55.231 54.000 -0.171 0.000 0.853 220 D CB -0.098 40.629 40.800 -0.122 0.000 0.939 220 D HN 0.222 nan 8.370 nan 0.000 0.481 221 A N -0.308 122.379 122.820 -0.221 0.000 2.238 221 A HA 0.400 4.722 4.320 0.003 0.000 0.208 221 A C 1.714 179.189 177.584 -0.180 0.000 1.177 221 A CA 0.932 52.853 52.037 -0.193 0.000 0.804 221 A CB -0.302 18.559 19.000 -0.232 0.000 0.823 221 A HN 0.229 nan 8.150 nan 0.000 0.482 222 G N -1.289 107.400 108.800 -0.185 0.000 2.147 222 G HA2 -0.211 3.750 3.960 0.003 0.000 0.244 222 G HA3 -0.211 3.750 3.960 0.003 0.000 0.244 222 G C 0.051 174.839 174.900 -0.187 0.000 1.005 222 G CA 0.534 45.540 45.100 -0.157 0.000 0.713 222 G HN 0.442 nan 8.290 nan 0.000 0.515 223 L N -1.240 119.830 121.223 -0.255 0.000 2.335 223 L HA 0.803 5.145 4.340 0.003 0.000 0.268 223 L C 0.663 177.377 176.870 -0.259 0.000 1.016 223 L CA -1.054 53.613 54.840 -0.288 0.000 0.805 223 L CB 1.496 43.311 42.059 -0.406 0.000 1.311 223 L HN 0.249 nan 8.230 nan 0.000 0.456 224 Q N -0.615 119.056 119.800 -0.215 0.000 2.495 224 Q HA 0.529 4.871 4.340 0.003 0.000 0.287 224 Q C -1.586 174.349 176.000 -0.109 0.000 1.078 224 Q CA -0.819 54.893 55.803 -0.152 0.000 0.793 224 Q CB 3.062 31.752 28.738 -0.081 0.000 1.459 224 Q HN 0.241 nan 8.270 nan 0.000 0.422 225 V N 1.375 121.270 119.914 -0.032 0.000 2.439 225 V HA 0.461 4.583 4.120 0.003 0.000 0.282 225 V C 0.051 176.175 176.094 0.049 0.000 1.039 225 V CA -0.407 61.910 62.300 0.028 0.000 0.913 225 V CB 1.258 33.144 31.823 0.106 0.000 0.983 225 V HN 0.921 nan 8.190 nan 0.000 0.460 226 T N 3.499 118.083 114.554 0.050 0.000 2.918 226 T HA 0.784 5.135 4.350 0.003 0.000 0.286 226 T C -0.441 174.305 174.700 0.076 0.000 1.026 226 T CA -0.908 61.222 62.100 0.052 0.000 1.031 226 T CB 1.847 70.731 68.868 0.027 0.000 1.046 226 T HN 0.611 nan 8.240 nan 0.000 0.479 227 R N 1.267 121.807 120.500 0.067 0.000 2.808 227 R HA 0.521 4.863 4.340 0.003 0.000 0.272 227 R C -2.972 173.355 176.300 0.045 0.000 0.995 227 R CA -2.258 53.880 56.100 0.063 0.000 0.917 227 R CB 1.590 31.939 30.300 0.082 0.000 1.217 227 R HN 0.457 nan 8.270 nan 0.000 0.471 228 P HA -0.057 nan 4.420 nan 0.000 0.262 228 P C -0.875 176.449 177.300 0.041 0.000 1.182 228 P CA 0.258 63.382 63.100 0.041 0.000 0.761 228 P CB 0.571 32.298 31.700 0.044 0.000 0.795 229 Q N 2.577 122.399 119.800 0.038 0.000 2.257 229 Q HA 0.260 4.602 4.340 0.003 0.000 0.262 229 Q C 0.437 176.455 176.000 0.030 0.000 0.997 229 Q CA -0.435 55.388 55.803 0.034 0.000 0.873 229 Q CB 0.992 29.749 28.738 0.031 0.000 1.312 229 Q HN 0.394 nan 8.270 nan 0.000 0.450 230 N N 0.087 118.803 118.700 0.027 0.000 2.741 230 N HA -0.167 4.574 4.740 0.003 0.000 0.250 230 N C -0.462 175.060 175.510 0.021 0.000 1.115 230 N CA 0.496 53.559 53.050 0.022 0.000 0.724 230 N CB -1.018 37.481 38.487 0.021 0.000 1.090 230 N HN 0.467 nan 8.380 nan 0.000 0.558 231 I N 0.968 121.552 120.570 0.023 0.000 2.496 231 I HA 0.016 4.188 4.170 0.003 0.000 0.285 231 I C 1.620 177.744 176.117 0.012 0.000 1.080 231 I CA 0.378 61.688 61.300 0.017 0.000 1.404 231 I CB 0.890 38.900 38.000 0.017 0.000 1.403 231 I HN 0.021 nan 8.210 nan 0.000 0.539 232 K N 2.473 122.877 120.400 0.006 0.000 2.352 232 K HA 0.036 4.358 4.320 0.003 0.000 0.194 232 K C 0.818 177.417 176.600 -0.000 0.000 1.038 232 K CA 0.155 56.444 56.287 0.004 0.000 1.023 232 K CB 0.234 32.736 32.500 0.004 0.000 0.840 232 K HN 0.804 nan 8.250 nan 0.000 0.519 233 T N -1.553 112.997 114.554 -0.008 0.000 2.788 233 T HA 0.502 4.854 4.350 0.003 0.000 0.287 233 T C 0.737 175.434 174.700 -0.006 0.000 1.007 233 T CA -0.564 61.528 62.100 -0.014 0.000 1.005 233 T CB 1.637 70.484 68.868 -0.035 0.000 1.012 233 T HN 0.152 nan 8.240 nan 0.000 0.530 234 G N -0.554 108.246 108.800 -0.000 0.000 3.247 234 G HA2 0.473 4.435 3.960 0.003 0.000 0.226 234 G HA3 0.473 4.435 3.960 0.003 0.000 0.226 234 G C 0.943 175.866 174.900 0.037 0.000 1.220 234 G CA -0.008 45.100 45.100 0.014 0.000 0.875 234 G HN 0.915 nan 8.290 nan 0.000 0.606 235 T N -1.633 112.942 114.554 0.034 0.000 3.035 235 T HA -0.034 4.318 4.350 0.003 0.000 0.268 235 T C 1.403 176.151 174.700 0.079 0.000 1.109 235 T CA 1.408 63.557 62.100 0.082 0.000 1.119 235 T CB -0.087 68.800 68.868 0.032 0.000 0.900 235 T HN 0.269 nan 8.240 nan 0.000 0.503 236 N N 1.990 120.715 118.700 0.041 0.000 2.405 236 N HA 0.014 4.756 4.740 0.003 0.000 0.175 236 N C 0.501 176.031 175.510 0.033 0.000 1.051 236 N CA 1.267 54.339 53.050 0.037 0.000 0.899 236 N CB 0.271 38.770 38.487 0.020 0.000 1.000 236 N HN 0.768 nan 8.380 nan 0.000 0.451 237 D N -1.800 118.612 120.400 0.020 0.000 2.594 237 D HA 0.106 4.748 4.640 0.003 0.000 0.256 237 D C 0.677 176.950 176.300 -0.045 0.000 1.393 237 D CA 0.041 54.041 54.000 0.001 0.000 0.797 237 D CB -0.440 40.359 40.800 -0.000 0.000 1.110 237 D HN -0.225 nan 8.370 nan 0.000 0.495 238 T N -0.645 113.863 114.554 -0.078 0.000 2.976 238 T HA 0.222 4.574 4.350 0.003 0.000 0.257 238 T C -0.034 174.313 174.700 -0.589 0.000 1.051 238 T CA 0.620 62.537 62.100 -0.305 0.000 1.141 238 T CB 0.163 68.841 68.868 -0.318 0.000 0.881 238 T HN 0.042 nan 8.240 nan 0.000 0.461 239 F N 0.420 120.361 119.950 -0.014 0.000 2.577 239 F HA 0.593 5.121 4.527 0.002 0.000 0.318 239 F C 0.190 175.977 175.800 -0.022 0.000 1.065 239 F CA -1.342 56.636 58.000 -0.036 0.000 0.929 239 F CB 1.758 40.699 39.000 -0.098 0.000 1.237 239 F HN -0.229 nan 8.300 nan 0.000 0.468 240 S N 0.695 116.499 115.700 0.173 0.000 2.457 240 S HA 0.226 4.698 4.470 0.003 0.000 0.289 240 S C -0.923 173.787 174.600 0.183 0.000 1.163 240 S CA -0.297 57.976 58.200 0.122 0.000 1.078 240 S CB 0.028 63.255 63.200 0.044 0.000 0.987 240 S HN 0.746 nan 8.310 nan 0.000 0.482 241 H N 5.749 124.843 119.070 0.039 0.000 2.645 241 H HA 0.372 4.929 4.556 0.002 0.000 0.257 241 H C -0.814 174.559 175.328 0.075 0.000 1.269 241 H CA -0.632 55.440 56.048 0.039 0.000 1.409 241 H CB 0.144 29.886 29.762 -0.033 0.000 1.434 241 H HN 0.540 nan 8.280 nan 0.000 0.505 242 I N 4.950 125.569 120.570 0.082 0.000 2.278 242 I HA 0.081 4.253 4.170 0.003 0.000 0.296 242 I C -0.229 175.885 176.117 -0.005 0.000 1.121 242 I CA 0.388 61.698 61.300 0.016 0.000 1.267 242 I CB 0.058 38.080 38.000 0.037 0.000 1.447 242 I HN 0.597 nan 8.210 nan 0.000 0.509 243 H N 5.978 124.890 119.070 -0.262 0.000 3.287 243 H HA 0.187 4.745 4.556 0.003 0.000 0.329 243 H C -1.163 174.056 175.328 -0.181 0.000 1.130 243 H CA -0.728 55.164 56.048 -0.260 0.000 1.593 243 H CB 0.851 30.274 29.762 -0.566 0.000 1.916 243 H HN 0.539 nan 8.280 nan 0.000 0.503 244 N N 3.886 122.724 118.700 0.231 0.000 2.444 244 N HA 0.021 4.763 4.740 0.003 0.000 0.271 244 N C 1.239 176.878 175.510 0.214 0.000 1.069 244 N CA -0.433 52.714 53.050 0.161 0.000 0.965 244 N CB 1.088 39.667 38.487 0.155 0.000 1.092 244 N HN 0.834 nan 8.380 nan 0.000 0.476 245 R N 3.114 123.651 120.500 0.061 0.000 2.241 245 R HA -0.123 4.218 4.340 0.003 0.000 0.224 245 R C 0.415 176.692 176.300 -0.039 0.000 1.101 245 R CA 1.174 57.256 56.100 -0.030 0.000 0.995 245 R CB -0.288 29.917 30.300 -0.157 0.000 0.870 245 R HN 0.569 nan 8.270 nan 0.000 0.463 246 Y N -0.117 120.209 120.300 0.044 0.000 2.476 246 Y HA 0.011 4.563 4.550 0.003 0.000 0.283 246 Y C 2.531 178.487 175.900 0.092 0.000 1.109 246 Y CA 1.041 59.169 58.100 0.046 0.000 1.246 246 Y CB -0.051 38.430 38.460 0.034 0.000 1.068 246 Y HN 0.228 nan 8.280 nan 0.000 0.552 247 H N 0.125 119.288 119.070 0.154 0.000 2.317 247 H HA 0.071 4.628 4.556 0.002 0.000 0.304 247 H C 0.230 175.573 175.328 0.025 0.000 1.067 247 H CA 0.743 56.837 56.048 0.078 0.000 1.352 247 H CB 0.423 30.217 29.762 0.053 0.000 1.398 247 H HN -0.089 nan 8.280 nan 0.000 0.510 248 R N 2.332 122.765 120.500 -0.112 0.000 2.332 248 R HA 0.254 4.596 4.340 0.003 0.000 0.306 248 R C -0.644 175.653 176.300 -0.005 0.000 1.117 248 R CA -0.332 55.631 56.100 -0.227 0.000 1.108 248 R CB 0.794 30.815 30.300 -0.465 0.000 1.126 248 R HN 0.293 nan 8.270 nan 0.000 0.548 249 K N 2.356 122.724 120.400 -0.054 0.000 2.298 249 K HA 0.214 4.535 4.320 0.003 0.000 0.280 249 K C 0.273 176.858 176.600 -0.026 0.000 1.032 249 K CA -0.215 56.036 56.287 -0.061 0.000 0.958 249 K CB 1.300 33.747 32.500 -0.088 0.000 0.978 249 K HN 0.159 nan 8.250 nan 0.000 0.472 250 R N 1.932 122.393 120.500 -0.064 0.000 2.265 250 R HA 0.007 4.349 4.340 0.003 0.000 0.314 250 R C -0.304 175.982 176.300 -0.024 0.000 1.053 250 R CA -0.488 55.574 56.100 -0.063 0.000 0.931 250 R CB 0.480 30.543 30.300 -0.396 0.000 1.024 250 R HN 0.502 nan 8.270 nan 0.000 0.457 251 D N 2.587 123.065 120.400 0.131 0.000 2.435 251 D HA -0.016 4.626 4.640 0.003 0.000 0.230 251 D C 0.500 176.928 176.300 0.214 0.000 1.215 251 D CA 0.022 54.119 54.000 0.161 0.000 0.947 251 D CB 0.555 41.489 40.800 0.223 0.000 1.048 251 D HN 0.581 nan 8.370 nan 0.000 0.512 252 T N 0.257 114.876 114.554 0.108 0.000 3.134 252 T HA 0.117 4.468 4.350 0.003 0.000 0.260 252 T C 0.848 175.613 174.700 0.107 0.000 1.027 252 T CA -0.561 61.617 62.100 0.129 0.000 0.913 252 T CB -0.119 68.744 68.868 -0.009 0.000 1.046 252 T HN 0.349 nan 8.240 nan 0.000 0.553 253 Q N 1.830 121.694 119.800 0.108 0.000 2.369 253 Q HA 0.116 4.458 4.340 0.003 0.000 0.295 253 Q C -0.609 175.457 176.000 0.110 0.000 1.075 253 Q CA 0.376 56.234 55.803 0.093 0.000 0.941 253 Q CB 0.436 29.234 28.738 0.101 0.000 1.260 253 Q HN 0.177 nan 8.270 nan 0.000 0.417 254 K N 2.601 123.042 120.400 0.068 0.000 2.371 254 K HA 0.556 4.878 4.320 0.003 0.000 0.251 254 K C -0.964 175.662 176.600 0.043 0.000 0.934 254 K CA -0.532 55.790 56.287 0.057 0.000 0.798 254 K CB 1.544 34.048 32.500 0.007 0.000 1.204 254 K HN 0.884 nan 8.250 nan 0.000 0.427 255 c N -0.858 117.796 118.600 0.090 0.000 3.318 255 c HA 0.719 5.290 4.570 0.003 0.000 0.322 255 c C 0.329 174.507 174.090 0.148 0.000 1.398 255 c CA -1.120 55.198 56.329 -0.018 0.000 1.339 255 c CB -0.165 42.273 42.510 -0.120 0.000 1.668 255 c HN 0.968 nan 8.230 nan 0.000 0.462 256 F N -0.506 119.519 119.950 0.124 0.000 2.182 256 F HA -0.216 4.312 4.527 0.003 0.000 0.318 256 F C 1.000 176.862 175.800 0.104 0.000 0.130 256 F CA 1.350 59.441 58.000 0.151 0.000 0.911 256 F CB -0.697 38.458 39.000 0.259 0.000 4.132 256 F HN 0.819 nan 8.300 nan 0.000 0.139 257 N N 0.988 119.892 118.700 0.340 0.000 2.920 257 N HA 0.092 4.833 4.740 0.003 0.000 0.310 257 N C 0.820 176.221 175.510 -0.181 0.000 1.384 257 N CA 0.390 53.482 53.050 0.069 0.000 1.083 257 N CB 0.323 38.846 38.487 0.059 0.000 1.389 257 N HN 0.572 nan 8.380 nan 0.000 0.521 258 Q N 0.352 119.993 119.800 -0.265 0.000 2.061 258 Q HA -0.248 4.094 4.340 0.003 0.000 0.204 258 Q C 1.565 177.222 176.000 -0.572 0.000 0.984 258 Q CA 1.688 56.999 55.803 -0.821 0.000 0.846 258 Q CB 0.199 28.609 28.738 -0.547 0.000 0.902 258 Q HN 0.216 nan 8.270 nan 0.000 0.421 259 K N 0.881 121.118 120.400 -0.273 0.000 2.002 259 K HA -0.232 4.090 4.320 0.003 0.000 0.209 259 K C 1.827 178.330 176.600 -0.163 0.000 1.048 259 K CA 2.108 58.293 56.287 -0.169 0.000 0.930 259 K CB -0.299 32.149 32.500 -0.087 0.000 0.714 259 K HN 0.370 nan 8.250 nan 0.000 0.438 260 E N -0.737 119.376 120.200 -0.146 0.000 2.072 260 E HA -0.160 4.192 4.350 0.003 0.000 0.191 260 E C 1.785 178.311 176.600 -0.123 0.000 0.985 260 E CA 1.203 57.542 56.400 -0.102 0.000 0.801 260 E CB 0.003 29.667 29.700 -0.061 0.000 0.750 260 E HN 0.249 nan 8.360 nan 0.000 0.452 261 M N 0.832 120.304 119.600 -0.213 0.000 2.132 261 M HA -0.082 4.400 4.480 0.003 0.000 0.263 261 M C 2.592 178.763 176.300 -0.215 0.000 1.065 261 M CA 1.952 57.135 55.300 -0.195 0.000 1.122 261 M CB -1.304 31.162 32.600 -0.224 0.000 1.365 261 M HN 0.269 nan 8.290 nan 0.000 0.411 262 T N -2.252 112.097 114.554 -0.341 0.000 3.055 262 T HA 0.009 4.361 4.350 0.003 0.000 0.265 262 T C 1.799 176.522 174.700 0.038 0.000 1.111 262 T CA 0.507 62.470 62.100 -0.228 0.000 1.118 262 T CB -0.244 68.458 68.868 -0.276 0.000 0.909 262 T HN 0.347 nan 8.240 nan 0.000 0.501 263 R N 1.604 122.092 120.500 -0.020 0.000 2.307 263 R HA 0.108 4.450 4.340 0.003 0.000 0.199 263 R C 0.808 177.121 176.300 0.021 0.000 1.000 263 R CA 0.446 56.555 56.100 0.014 0.000 1.023 263 R CB -0.031 30.258 30.300 -0.019 0.000 0.908 263 R HN 0.633 nan 8.270 nan 0.000 0.473 264 K N 1.028 121.436 120.400 0.013 0.000 2.138 264 K HA 0.241 4.563 4.320 0.003 0.000 0.263 264 K C -0.400 176.212 176.600 0.020 0.000 0.965 264 K CA -0.978 55.319 56.287 0.016 0.000 0.868 264 K CB 1.612 34.119 32.500 0.012 0.000 1.083 264 K HN -0.311 nan 8.250 nan 0.000 0.443 265 R N 1.603 122.097 120.500 -0.011 0.000 2.537 265 R HA -0.096 4.245 4.340 0.003 0.000 0.281 265 R C -0.889 175.308 176.300 -0.171 0.000 0.988 265 R CA 0.569 56.606 56.100 -0.104 0.000 1.077 265 R CB 0.051 30.258 30.300 -0.155 0.000 0.932 265 R HN 0.786 nan 8.270 nan 0.000 0.409 266 D N 2.824 123.111 120.400 -0.188 0.000 2.473 266 D HA 0.103 4.744 4.640 0.003 0.000 0.226 266 D C -0.094 176.079 176.300 -0.212 0.000 1.089 266 D CA -0.215 53.707 54.000 -0.129 0.000 0.883 266 D CB 0.306 41.092 40.800 -0.024 0.000 1.029 266 D HN 0.604 nan 8.370 nan 0.000 0.517 267 H N 2.328 121.398 119.070 0.000 0.000 2.539 267 H HA 0.110 4.668 4.556 0.003 0.000 0.267 267 H C 0.884 176.204 175.328 -0.013 0.000 0.982 267 H CA 0.432 56.471 56.048 -0.014 0.000 1.146 267 H CB 0.868 30.619 29.762 -0.018 0.000 1.382 267 H HN 0.396 nan 8.280 nan 0.000 0.577 268 K N 0.624 121.069 120.400 0.075 0.000 2.334 268 K HA 0.030 4.352 4.320 0.003 0.000 0.195 268 K C 0.874 177.486 176.600 0.020 0.000 1.045 268 K CA 0.459 56.775 56.287 0.048 0.000 1.004 268 K CB 0.807 33.331 32.500 0.040 0.000 0.837 268 K HN 0.135 nan 8.250 nan 0.000 0.510 269 T N -2.140 112.417 114.554 0.005 0.000 2.930 269 T HA 0.772 5.124 4.350 0.003 0.000 0.290 269 T C 0.243 174.930 174.700 -0.022 0.000 1.052 269 T CA -0.429 61.667 62.100 -0.007 0.000 1.017 269 T CB 2.439 71.298 68.868 -0.014 0.000 1.137 269 T HN 0.188 nan 8.240 nan 0.000 0.511 270 G N 0.427 109.212 108.800 -0.026 0.000 2.399 270 G HA2 0.343 4.305 3.960 0.003 0.000 0.256 270 G HA3 0.343 4.305 3.960 0.003 0.000 0.256 270 G C 0.111 174.991 174.900 -0.033 0.000 1.236 270 G CA -0.119 44.949 45.100 -0.053 0.000 0.914 270 G HN 1.085 nan 8.290 nan 0.000 0.482 271 L N 1.030 122.215 121.223 -0.063 0.000 2.043 271 L HA -0.023 4.318 4.340 0.003 0.000 0.212 271 L C 2.431 179.342 176.870 0.068 0.000 1.075 271 L CA 3.445 58.290 54.840 0.009 0.000 0.752 271 L CB -0.646 41.391 42.059 -0.037 0.000 0.891 271 L HN 0.700 nan 8.230 nan 0.000 0.432 272 D N -1.261 119.163 120.400 0.040 0.000 2.312 272 D HA -0.148 4.493 4.640 0.003 0.000 0.211 272 D C 1.004 177.343 176.300 0.065 0.000 0.964 272 D CA 1.123 55.159 54.000 0.061 0.000 0.877 272 D CB -0.712 40.110 40.800 0.038 0.000 0.924 272 D HN 0.680 nan 8.370 nan 0.000 0.515 273 N N -0.094 118.639 118.700 0.056 0.000 2.240 273 N HA 0.024 4.766 4.740 0.003 0.000 0.240 273 N C -0.321 175.236 175.510 0.077 0.000 1.277 273 N CA -0.569 52.516 53.050 0.058 0.000 0.873 273 N CB -0.056 38.451 38.487 0.033 0.000 1.222 273 N HN 0.044 nan 8.380 nan 0.000 0.507 274 V N 1.416 121.392 119.914 0.104 0.000 2.599 274 V HA 0.111 4.232 4.120 0.003 0.000 0.300 274 V C -0.146 176.103 176.094 0.258 0.000 1.034 274 V CA 0.095 62.475 62.300 0.133 0.000 1.115 274 V CB 0.226 32.098 31.823 0.082 0.000 0.934 274 V HN 0.194 nan 8.190 nan 0.000 0.485 275 K N 7.725 128.257 120.400 0.219 0.000 2.265 275 K HA 0.572 4.894 4.320 0.003 0.000 0.267 275 K C -1.242 175.533 176.600 0.292 0.000 0.994 275 K CA -0.369 56.030 56.287 0.187 0.000 0.860 275 K CB 1.623 34.180 32.500 0.096 0.000 1.099 275 K HN 0.820 nan 8.250 nan 0.000 0.448 276 Y N -0.890 119.448 120.300 0.064 0.000 2.741 276 Y HA 0.479 5.030 4.550 0.002 0.000 0.339 276 Y C -1.810 174.132 175.900 0.070 0.000 1.226 276 Y CA -1.451 56.695 58.100 0.077 0.000 1.072 276 Y CB 1.279 39.781 38.460 0.070 0.000 1.331 276 Y HN 0.234 nan 8.280 nan 0.000 0.453 277 K N 1.989 122.472 120.400 0.138 0.000 2.427 277 K HA 0.582 4.904 4.320 0.003 0.000 0.252 277 K C -1.567 175.173 176.600 0.234 0.000 0.931 277 K CA -0.760 55.552 56.287 0.043 0.000 0.793 277 K CB 2.935 35.451 32.500 0.027 0.000 1.211 277 K HN 0.647 nan 8.250 nan 0.000 0.426 278 I N 4.693 125.401 120.570 0.230 0.000 2.308 278 I HA 0.034 4.206 4.170 0.003 0.000 0.293 278 I C 1.159 177.332 176.117 0.095 0.000 1.078 278 I CA -0.137 61.272 61.300 0.182 0.000 1.292 278 I CB 0.488 38.607 38.000 0.198 0.000 1.423 278 I HN 0.541 nan 8.210 nan 0.000 0.493 279 L N 5.107 126.373 121.223 0.071 0.000 2.156 279 L HA 0.025 4.367 4.340 0.003 0.000 0.208 279 L C 0.737 177.609 176.870 0.003 0.000 1.095 279 L CA 1.077 55.942 54.840 0.041 0.000 0.770 279 L CB -0.326 41.762 42.059 0.047 0.000 0.914 279 L HN 0.511 nan 8.230 nan 0.000 0.439 280 K N -0.981 119.401 120.400 -0.030 0.000 2.578 280 K HA 0.448 4.770 4.320 0.003 0.000 0.269 280 K C -1.697 174.789 176.600 -0.189 0.000 0.941 280 K CA -0.381 55.821 56.287 -0.141 0.000 0.847 280 K CB 2.163 34.535 32.500 -0.212 0.000 1.397 280 K HN -0.323 nan 8.250 nan 0.000 0.422 281 V N 4.613 124.385 119.914 -0.236 0.000 2.378 281 V HA 0.463 4.584 4.120 0.003 0.000 0.288 281 V C -0.732 175.206 176.094 -0.259 0.000 1.016 281 V CA -0.757 61.434 62.300 -0.182 0.000 0.840 281 V CB 1.295 33.100 31.823 -0.031 0.000 0.994 281 V HN 0.714 nan 8.190 nan 0.000 0.431 282 H N 3.087 122.144 119.070 -0.020 0.000 2.457 282 H HA 0.471 5.027 4.556 0.000 0.000 0.335 282 H C -0.510 174.814 175.328 -0.006 0.000 1.115 282 H CA -0.539 55.502 56.048 -0.012 0.000 1.219 282 H CB 2.160 31.902 29.762 -0.032 0.000 1.471 282 H HN 0.646 nan 8.280 nan 0.000 0.491 283 E N 3.099 123.378 120.200 0.131 0.000 2.146 283 E HA 0.264 4.616 4.350 0.003 0.000 0.282 283 E C -0.240 176.402 176.600 0.070 0.000 0.989 283 E CA -0.343 56.109 56.400 0.087 0.000 0.799 283 E CB 1.918 31.660 29.700 0.070 0.000 1.088 283 E HN 0.372 nan 8.360 nan 0.000 0.397 284 M N 4.165 123.791 119.600 0.043 0.000 2.535 284 M HA 0.446 4.928 4.480 0.003 0.000 0.314 284 M C -1.842 174.470 176.300 0.021 0.000 1.153 284 M CA -0.728 54.587 55.300 0.024 0.000 0.924 284 M CB 1.254 33.856 32.600 0.004 0.000 1.710 284 M HN 0.445 nan 8.290 nan 0.000 0.451 285 L N 5.252 126.489 121.223 0.023 0.000 2.341 285 L HA 0.585 4.927 4.340 0.003 0.000 0.278 285 L C -1.184 175.699 176.870 0.023 0.000 1.005 285 L CA -0.700 54.151 54.840 0.019 0.000 0.818 285 L CB 2.060 44.131 42.059 0.020 0.000 1.259 285 L HN 0.723 nan 8.230 nan 0.000 0.418 286 I N 3.161 123.741 120.570 0.017 0.000 2.382 286 I HA 0.193 4.365 4.170 0.003 0.000 0.286 286 I C -0.407 175.717 176.117 0.012 0.000 1.002 286 I CA -0.592 60.720 61.300 0.020 0.000 1.135 286 I CB 1.480 39.490 38.000 0.016 0.000 1.288 286 I HN 0.629 nan 8.210 nan 0.000 0.448 287 D N 7.361 127.769 120.400 0.013 0.000 2.720 287 D HA -0.213 4.429 4.640 0.003 0.000 0.229 287 D C 0.568 176.873 176.300 0.007 0.000 1.198 287 D CA 0.731 54.737 54.000 0.009 0.000 0.639 287 D CB -0.341 40.462 40.800 0.005 0.000 1.003 287 D HN 0.702 nan 8.370 nan 0.000 0.411 288 Q N -4.830 114.976 119.800 0.010 0.000 2.342 288 Q HA -0.209 4.133 4.340 0.003 0.000 0.196 288 Q C 0.111 176.115 176.000 0.007 0.000 0.629 288 Q CA 0.958 56.766 55.803 0.008 0.000 1.365 288 Q CB -2.047 26.694 28.738 0.006 0.000 1.406 288 Q HN 0.452 nan 8.270 nan 0.000 0.840 289 V N 3.930 123.848 119.914 0.005 0.000 2.406 289 V HA 0.375 4.497 4.120 0.003 0.000 0.272 289 V C -1.773 174.319 176.094 -0.002 0.000 1.043 289 V CA -1.230 61.070 62.300 0.000 0.000 0.915 289 V CB 1.331 33.154 31.823 -0.001 0.000 0.988 289 V HN -0.013 nan 8.190 nan 0.000 0.466 290 P HA 0.383 nan 4.420 nan 0.000 0.280 290 P C -0.962 176.322 177.300 -0.027 0.000 1.244 290 P CA -0.165 62.958 63.100 0.038 0.000 0.784 290 P CB 1.816 33.570 31.700 0.090 0.000 0.913 291 V N 3.108 122.982 119.914 -0.066 0.000 2.841 291 V HA 0.358 4.479 4.120 0.003 0.000 0.310 291 V C 0.046 176.059 176.094 -0.135 0.000 1.090 291 V CA -0.388 61.761 62.300 -0.252 0.000 0.930 291 V CB 2.583 34.309 31.823 -0.162 0.000 1.014 291 V HN 0.491 nan 8.190 nan 0.000 0.425 292 T N 5.696 120.126 114.554 -0.206 0.000 2.795 292 T HA 0.581 4.933 4.350 0.003 0.000 0.282 292 T C -0.399 174.255 174.700 -0.078 0.000 0.980 292 T CA -0.252 61.818 62.100 -0.050 0.000 1.012 292 T CB 0.680 69.552 68.868 0.006 0.000 0.936 292 T HN 0.311 nan 8.240 nan 0.000 0.457 293 I N 4.447 124.999 120.570 -0.030 0.000 2.339 293 I HA 0.348 4.520 4.170 0.003 0.000 0.290 293 I C -0.163 175.925 176.117 -0.048 0.000 0.994 293 I CA -0.702 60.572 61.300 -0.044 0.000 1.191 293 I CB 1.042 39.037 38.000 -0.008 0.000 1.343 293 I HN 0.471 nan 8.210 nan 0.000 0.458 294 L N 6.317 127.484 121.223 -0.094 0.000 2.272 294 L HA 0.388 4.730 4.340 0.003 0.000 0.289 294 L C -0.018 176.835 176.870 -0.029 0.000 1.032 294 L CA -0.552 54.203 54.840 -0.141 0.000 0.810 294 L CB 0.682 42.588 42.059 -0.255 0.000 1.205 294 L HN 0.440 nan 8.230 nan 0.000 0.422 295 N N 4.627 123.332 118.700 0.009 0.000 2.437 295 N HA 0.428 5.169 4.740 0.003 0.000 0.243 295 N C -0.632 174.920 175.510 0.069 0.000 1.041 295 N CA 0.017 53.105 53.050 0.064 0.000 0.940 295 N CB 0.935 39.477 38.487 0.091 0.000 1.133 295 N HN 0.446 nan 8.380 nan 0.000 0.506 296 I N 2.165 122.786 120.570 0.085 0.000 2.339 296 I HA 0.224 4.395 4.170 0.003 0.000 0.290 296 I C -0.277 175.928 176.117 0.145 0.000 0.994 296 I CA -0.922 60.444 61.300 0.111 0.000 1.191 296 I CB 1.470 39.500 38.000 0.050 0.000 1.343 296 I HN 0.162 nan 8.210 nan 0.000 0.458 297 L N 8.241 129.571 121.223 0.178 0.000 2.270 297 L HA 0.433 4.775 4.340 0.003 0.000 0.286 297 L C -0.480 176.544 176.870 0.256 0.000 1.059 297 L CA -0.032 54.921 54.840 0.187 0.000 0.839 297 L CB 0.239 42.382 42.059 0.140 0.000 1.221 297 L HN 0.457 nan 8.230 nan 0.000 0.431 298 L N 3.510 124.914 121.223 0.301 0.000 2.397 298 L HA 0.282 4.624 4.340 0.003 0.000 0.271 298 L C 0.058 177.181 176.870 0.422 0.000 1.148 298 L CA -0.285 54.772 54.840 0.360 0.000 0.825 298 L CB 0.955 43.255 42.059 0.401 0.000 1.117 298 L HN 0.581 nan 8.230 nan 0.000 0.456 299 D N 1.301 121.887 120.400 0.310 0.000 2.193 299 D HA 0.351 4.993 4.640 0.003 0.000 0.249 299 D C -1.174 175.142 176.300 0.027 0.000 1.034 299 D CA -0.335 53.787 54.000 0.204 0.000 0.902 299 D CB 1.632 42.506 40.800 0.124 0.000 1.182 299 D HN 0.511 nan 8.370 nan 0.000 0.436 300 c N 3.569 121.956 118.600 -0.355 0.000 2.455 300 c HA 0.512 5.084 4.570 0.003 0.000 0.320 300 c C -1.128 172.706 174.090 -0.426 0.000 1.226 300 c CA -0.752 55.177 56.329 -0.667 0.000 1.569 300 c CB 0.980 42.419 42.510 -1.785 0.000 2.200 300 c HN 0.651 nan 8.230 nan 0.000 0.491 301 D N 3.512 123.719 120.400 -0.322 0.000 2.412 301 D HA 0.185 4.827 4.640 0.003 0.000 0.224 301 D C 1.149 177.238 176.300 -0.353 0.000 1.093 301 D CA -0.249 53.599 54.000 -0.253 0.000 0.850 301 D CB 1.518 42.220 40.800 -0.163 0.000 1.046 301 D HN 0.611 nan 8.370 nan 0.000 0.507 302 V N 1.980 121.682 119.914 -0.354 0.000 3.305 302 V HA -0.063 4.058 4.120 0.003 0.000 0.269 302 V C 1.076 176.950 176.094 -0.366 0.000 1.157 302 V CA 1.023 63.067 62.300 -0.426 0.000 1.157 302 V CB -0.862 30.741 31.823 -0.368 0.000 0.772 302 V HN 0.315 nan 8.190 nan 0.000 0.498 303 N N 0.463 119.009 118.700 -0.257 0.000 2.494 303 N HA 0.049 4.791 4.740 0.003 0.000 0.182 303 N C 1.640 177.037 175.510 -0.189 0.000 1.076 303 N CA 0.917 53.853 53.050 -0.191 0.000 0.908 303 N CB -0.034 38.377 38.487 -0.126 0.000 0.967 303 N HN 0.565 nan 8.380 nan 0.000 0.449 304 K N -0.783 119.468 120.400 -0.248 0.000 2.325 304 K HA 0.122 4.443 4.320 0.003 0.000 0.203 304 K C 0.162 176.503 176.600 -0.430 0.000 1.128 304 K CA 0.885 57.036 56.287 -0.227 0.000 0.931 304 K CB 0.673 33.073 32.500 -0.167 0.000 1.125 304 K HN 0.122 nan 8.250 nan 0.000 0.487 305 T N -0.096 114.046 114.554 -0.688 0.000 3.466 305 T HA 0.251 4.603 4.350 0.003 0.000 0.297 305 T C -2.333 171.547 174.700 -1.367 0.000 1.640 305 T CA -1.642 59.614 62.100 -1.407 0.000 1.631 305 T CB 1.109 69.405 68.868 -0.952 0.000 0.928 305 T HN -0.129 nan 8.240 nan 0.000 0.688 306 P HA -0.002 nan 4.420 nan 0.000 0.230 306 P C 1.019 177.979 177.300 -0.567 0.000 1.158 306 P CA 0.341 62.889 63.100 -0.921 0.000 0.769 306 P CB -0.369 30.517 31.700 -1.358 0.000 0.807 307 W N 0.336 121.577 121.300 -0.098 0.000 3.096 307 W HA 0.035 4.696 4.660 0.003 0.000 0.241 307 W C 1.579 178.061 176.519 -0.062 0.000 1.316 307 W CA 0.106 57.527 57.345 0.127 0.000 1.520 307 W CB -2.235 27.346 29.460 0.202 0.000 1.128 307 W HN 0.011 nan 8.180 nan 0.000 0.707 308 c N -0.663 117.484 118.600 -0.755 0.000 2.422 308 c HA -0.033 4.539 4.570 0.003 0.000 0.286 308 c C 0.503 174.443 174.090 -0.251 0.000 1.412 308 c CA 0.529 56.244 56.329 -1.023 0.000 1.786 308 c CB -1.243 39.850 42.510 -2.362 0.000 1.835 308 c HN 0.429 nan 8.230 nan 0.000 0.533 309 D N -1.563 118.809 120.400 -0.047 0.000 2.613 309 D HA 0.277 4.919 4.640 0.003 0.000 0.230 309 D C -0.258 176.171 176.300 0.215 0.000 1.365 309 D CA -0.473 53.607 54.000 0.133 0.000 0.976 309 D CB 0.577 41.480 40.800 0.172 0.000 1.415 309 D HN 0.217 nan 8.370 nan 0.000 0.589 310 c N 2.624 121.344 118.600 0.200 0.000 2.754 310 c HA 0.241 4.813 4.570 0.003 0.000 0.276 310 c C 1.366 175.518 174.090 0.103 0.000 1.264 310 c CA 0.115 56.548 56.329 0.174 0.000 1.700 310 c CB -1.938 40.653 42.510 0.135 0.000 1.885 310 c HN 0.643 nan 8.230 nan 0.000 0.607 311 S N 0.000 115.763 115.700 0.105 0.000 2.498 311 S HA 0.000 4.472 4.470 0.003 0.000 0.327 311 S CA 0.000 58.240 58.200 0.067 0.000 1.107 311 S CB 0.000 63.234 63.200 0.056 0.000 0.593 311 S HN 0.000 nan 8.310 nan 0.000 0.517