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 1shl_1_A DATA FIRST_RESID 57 DATA SEQUENCE TYQYNMNFEK LGKCIIINNK NFDKVTGMGV RNGTDKDAEA LFKCFRSLGF DATA SEQUENCE DVIVYNDCSC AKMQDLLKKA SEEDHTNAAC FACILLSHGE ENVIYGKDGV DATA SEQUENCE TPIKDLTAHF RGDRCKTLLE KPKLFFIQAC XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXIPVE ADFLFAYSTV XXXXXXXXXX RGSWFVQALC SILEEHGKDL DATA SEQUENCE EIMQILTRVN DRVARHFXXX XXXXXXXXXX QIPCVVSMLT KELYFSQ 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 57 T HA 0.000 nan 4.350 nan 0.000 0.228 57 T C 0.000 174.581 174.700 -0.198 0.000 1.109 57 T CA 0.000 62.002 62.100 -0.164 0.000 1.349 57 T CB 0.000 68.746 68.868 -0.203 0.000 0.612 58 Y N 2.731 123.013 120.300 -0.030 0.000 2.519 58 Y HA 0.272 4.822 4.550 0.000 0.000 0.287 58 Y C 1.374 177.240 175.900 -0.057 0.000 1.128 58 Y CA -0.188 57.888 58.100 -0.041 0.000 1.282 58 Y CB 0.441 38.894 38.460 -0.011 0.000 1.027 58 Y HN 0.427 nan 8.280 nan 0.000 0.551 59 Q N -0.791 119.068 119.800 0.098 0.000 2.377 59 Q HA 0.228 4.568 4.340 0.000 0.000 0.271 59 Q C -1.486 174.533 176.000 0.030 0.000 1.077 59 Q CA -1.199 54.651 55.803 0.078 0.000 0.820 59 Q CB 1.230 30.093 28.738 0.209 0.000 1.347 59 Q HN 0.131 nan 8.270 nan 0.000 0.444 60 Y N 1.661 122.015 120.300 0.090 0.000 2.712 60 Y HA -0.098 4.452 4.550 0.000 0.000 0.333 60 Y C 0.912 176.880 175.900 0.112 0.000 1.225 60 Y CA 0.473 58.621 58.100 0.080 0.000 1.499 60 Y CB 0.198 38.682 38.460 0.039 0.000 1.288 60 Y HN 0.677 nan 8.280 nan 0.000 0.575 61 N N 3.590 122.482 118.700 0.320 0.000 2.416 61 N HA 0.013 4.753 4.740 0.000 0.000 0.265 61 N C 0.087 175.843 175.510 0.410 0.000 1.195 61 N CA 0.034 53.258 53.050 0.291 0.000 0.943 61 N CB 0.402 39.040 38.487 0.252 0.000 1.115 61 N HN 0.489 nan 8.380 nan 0.000 0.481 62 M N 1.442 121.220 119.600 0.297 0.000 2.431 62 M HA 0.109 4.589 4.480 0.000 0.000 0.237 62 M C 0.429 176.936 176.300 0.345 0.000 1.130 62 M CA 0.077 55.561 55.300 0.307 0.000 1.002 62 M CB -1.078 31.631 32.600 0.182 0.000 1.524 62 M HN 0.511 nan 8.290 nan 0.000 0.482 63 N N 1.236 120.070 118.700 0.223 0.000 3.050 63 N HA 0.148 4.888 4.740 0.000 0.000 0.289 63 N C -1.540 173.831 175.510 -0.232 0.000 1.209 63 N CA 0.274 53.317 53.050 -0.012 0.000 1.154 63 N CB -0.097 38.316 38.487 -0.124 0.000 1.444 63 N HN -0.011 nan 8.380 nan 0.000 0.529 64 F N -0.659 119.304 119.950 0.022 0.000 2.650 64 F HA 0.316 4.843 4.527 0.000 0.000 0.320 64 F C 1.683 177.492 175.800 0.015 0.000 1.091 64 F CA -0.857 57.158 58.000 0.025 0.000 0.962 64 F CB 1.082 40.103 39.000 0.036 0.000 1.363 64 F HN 0.081 nan 8.300 nan 0.000 0.482 65 E N 0.354 120.684 120.200 0.216 0.000 2.058 65 E HA -0.140 4.210 4.350 0.000 0.000 0.194 65 E C -0.171 176.488 176.600 0.097 0.000 0.997 65 E CA 1.372 57.842 56.400 0.117 0.000 0.801 65 E CB 0.096 29.855 29.700 0.098 0.000 0.746 65 E HN 0.428 nan 8.360 nan 0.000 0.450 66 K N -0.308 120.159 120.400 0.111 0.000 2.350 66 K HA 0.307 4.627 4.320 0.000 0.000 0.241 66 K C 0.742 177.355 176.600 0.022 0.000 0.994 66 K CA -0.617 55.701 56.287 0.052 0.000 0.839 66 K CB 1.648 34.180 32.500 0.053 0.000 1.244 66 K HN -0.096 nan 8.250 nan 0.000 0.443 67 L N 0.171 121.344 121.223 -0.083 0.000 2.017 67 L HA -0.057 4.283 4.340 0.000 0.000 0.208 67 L C 0.750 177.555 176.870 -0.108 0.000 1.073 67 L CA 2.137 56.853 54.840 -0.207 0.000 0.745 67 L CB -0.090 41.615 42.059 -0.590 0.000 0.894 67 L HN 1.129 nan 8.230 nan 0.000 0.432 68 G N -1.154 107.655 108.800 0.015 0.000 2.369 68 G HA2 -0.032 3.928 3.960 0.000 0.000 0.295 68 G HA3 -0.032 3.928 3.960 0.000 0.000 0.295 68 G C -1.634 173.481 174.900 0.358 0.000 1.298 68 G CA -0.636 44.594 45.100 0.217 0.000 0.940 68 G HN -0.010 nan 8.290 nan 0.000 0.536 69 K N -1.227 119.403 120.400 0.383 0.000 2.185 69 K HA 0.616 4.936 4.320 0.000 0.000 0.271 69 K C -0.499 176.122 176.600 0.035 0.000 1.013 69 K CA -0.175 56.296 56.287 0.306 0.000 0.943 69 K CB 1.237 34.006 32.500 0.449 0.000 0.998 69 K HN 1.061 nan 8.250 nan 0.000 0.468 70 C N 6.765 126.011 119.300 -0.090 0.000 2.547 70 C HA 0.503 4.963 4.460 0.000 0.000 0.327 70 C C -0.750 174.095 174.990 -0.242 0.000 1.076 70 C CA -0.861 57.890 59.018 -0.445 0.000 1.390 70 C CB -0.998 26.369 27.740 -0.621 0.000 1.918 70 C HN 0.818 nan 8.230 nan 0.000 0.438 71 I N 6.062 126.494 120.570 -0.230 0.000 2.474 71 I HA 0.383 4.553 4.170 0.000 0.000 0.287 71 I C 0.043 176.118 176.117 -0.071 0.000 1.048 71 I CA 0.081 61.388 61.300 0.011 0.000 1.383 71 I CB 1.058 39.101 38.000 0.072 0.000 1.412 71 I HN 0.499 nan 8.210 nan 0.000 0.531 72 I N 6.820 127.439 120.570 0.081 0.000 2.382 72 I HA 0.289 4.459 4.170 0.000 0.000 0.285 72 I C -0.483 175.718 176.117 0.141 0.000 1.007 72 I CA -0.688 60.626 61.300 0.023 0.000 1.142 72 I CB 1.357 39.348 38.000 -0.015 0.000 1.289 72 I HN 0.297 nan 8.210 nan 0.000 0.453 73 I N 5.805 126.426 120.570 0.085 0.000 2.312 73 I HA 0.157 4.327 4.170 0.000 0.000 0.291 73 I C 0.370 176.524 176.117 0.062 0.000 1.031 73 I CA 0.032 61.391 61.300 0.097 0.000 1.293 73 I CB 0.544 38.593 38.000 0.081 0.000 1.403 73 I HN 0.652 nan 8.210 nan 0.000 0.484 74 N N 6.416 125.144 118.700 0.047 0.000 2.976 74 N HA 0.158 4.898 4.740 0.000 0.000 0.255 74 N C -0.760 174.729 175.510 -0.035 0.000 1.312 74 N CA -0.423 52.630 53.050 0.005 0.000 0.897 74 N CB 0.417 38.897 38.487 -0.012 0.000 1.184 74 N HN 0.421 nan 8.380 nan 0.000 0.497 75 N N 2.468 121.145 118.700 -0.037 0.000 2.401 75 N HA 0.017 4.757 4.740 0.000 0.000 0.255 75 N C 0.613 175.999 175.510 -0.206 0.000 1.110 75 N CA 0.139 53.084 53.050 -0.175 0.000 0.949 75 N CB 1.924 40.340 38.487 -0.119 0.000 1.110 75 N HN 0.588 nan 8.380 nan 0.000 0.490 76 K N 1.977 122.206 120.400 -0.286 0.000 2.325 76 K HA 0.180 4.500 4.320 0.000 0.000 0.203 76 K C -0.273 176.247 176.600 -0.133 0.000 1.128 76 K CA 0.263 56.473 56.287 -0.129 0.000 0.931 76 K CB 0.451 32.900 32.500 -0.085 0.000 1.125 76 K HN 0.362 nan 8.250 nan 0.000 0.487 77 N N 0.563 119.078 118.700 -0.309 0.000 2.399 77 N HA 0.246 4.986 4.740 0.000 0.000 0.295 77 N C -1.326 173.947 175.510 -0.395 0.000 1.048 77 N CA -0.221 52.730 53.050 -0.164 0.000 0.886 77 N CB 1.332 39.766 38.487 -0.089 0.000 1.185 77 N HN -0.055 nan 8.380 nan 0.000 0.487 78 F N -0.160 119.821 119.950 0.052 0.000 2.546 78 F HA 0.218 4.746 4.527 0.001 0.000 0.320 78 F C 0.398 176.241 175.800 0.071 0.000 1.076 78 F CA -0.995 57.055 58.000 0.083 0.000 0.928 78 F CB 1.231 40.306 39.000 0.125 0.000 1.189 78 F HN 0.180 nan 8.300 nan 0.000 0.465 79 D N 2.885 123.432 120.400 0.244 0.000 2.412 79 D HA 0.042 4.682 4.640 0.000 0.000 0.257 79 D C 0.995 177.388 176.300 0.155 0.000 1.217 79 D CA 0.263 54.356 54.000 0.155 0.000 0.897 79 D CB 0.860 41.736 40.800 0.128 0.000 1.132 79 D HN 0.437 nan 8.370 nan 0.000 0.493 80 K N 1.121 121.587 120.400 0.110 0.000 2.250 80 K HA -0.278 4.043 4.320 0.000 0.000 0.217 80 K C 1.421 178.067 176.600 0.077 0.000 1.010 80 K CA 1.629 57.965 56.287 0.082 0.000 0.937 80 K CB -1.181 31.353 32.500 0.057 0.000 0.892 80 K HN 0.339 nan 8.250 nan 0.000 0.481 81 V N 1.210 121.171 119.914 0.078 0.000 3.504 81 V HA -0.097 4.023 4.120 0.000 0.000 0.273 81 V C 1.606 177.750 176.094 0.083 0.000 1.228 81 V CA 1.573 63.914 62.300 0.068 0.000 1.189 81 V CB -1.764 30.095 31.823 0.059 0.000 0.881 81 V HN 0.724 nan 8.190 nan 0.000 0.529 82 T N -4.153 110.465 114.554 0.107 0.000 3.016 82 T HA 0.328 4.678 4.350 0.000 0.000 0.271 82 T C 1.394 176.127 174.700 0.054 0.000 0.968 82 T CA 0.471 62.649 62.100 0.130 0.000 0.891 82 T CB 0.588 69.608 68.868 0.254 0.000 1.149 82 T HN 0.945 nan 8.240 nan 0.000 0.524 83 G N 3.023 111.844 108.800 0.034 0.000 2.393 83 G HA2 -0.181 3.779 3.960 0.000 0.000 0.299 83 G HA3 -0.181 3.779 3.960 0.000 0.000 0.299 83 G C -0.142 174.702 174.900 -0.093 0.000 0.990 83 G CA 0.340 45.432 45.100 -0.013 0.000 1.118 83 G HN 0.481 nan 8.290 nan 0.000 0.513 84 M N 0.513 120.056 119.600 -0.095 0.000 2.243 84 M HA 0.492 4.973 4.480 0.000 0.000 0.324 84 M C 0.905 177.189 176.300 -0.026 0.000 1.031 84 M CA -1.170 53.969 55.300 -0.267 0.000 0.949 84 M CB 1.283 33.533 32.600 -0.583 0.000 1.615 84 M HN 0.314 nan 8.290 nan 0.000 0.430 85 G N 2.089 110.883 108.800 -0.010 0.000 2.569 85 G HA2 0.414 4.374 3.960 0.000 0.000 0.249 85 G HA3 0.414 4.374 3.960 0.000 0.000 0.249 85 G C -0.197 174.830 174.900 0.212 0.000 1.216 85 G CA -0.563 44.594 45.100 0.095 0.000 0.845 85 G HN 0.549 nan 8.290 nan 0.000 0.568 86 V N 1.226 121.229 119.914 0.148 0.000 2.584 86 V HA -0.034 4.086 4.120 0.000 0.000 0.303 86 V C 1.097 177.246 176.094 0.092 0.000 1.035 86 V CA 0.635 63.012 62.300 0.128 0.000 1.172 86 V CB 0.302 32.164 31.823 0.065 0.000 0.896 86 V HN 0.644 nan 8.190 nan 0.000 0.486 87 R N 4.372 124.917 120.500 0.076 0.000 3.657 87 R HA 0.187 4.527 4.340 0.000 0.000 0.220 87 R C 0.136 176.431 176.300 -0.009 0.000 1.548 87 R CA -0.321 55.779 56.100 -0.001 0.000 1.465 87 R CB -0.300 29.964 30.300 -0.060 0.000 1.330 87 R HN 0.683 nan 8.270 nan 0.000 0.707 88 N N 0.646 119.342 118.700 -0.007 0.000 2.412 88 N HA -0.064 4.676 4.740 0.000 0.000 0.254 88 N C 1.253 176.745 175.510 -0.031 0.000 1.232 88 N CA 1.554 54.594 53.050 -0.017 0.000 0.880 88 N CB 1.163 39.640 38.487 -0.016 0.000 1.076 88 N HN 0.749 nan 8.380 nan 0.000 0.458 89 G N 1.006 109.788 108.800 -0.030 0.000 2.217 89 G HA2 -0.340 3.620 3.960 0.000 0.000 0.246 89 G HA3 -0.340 3.620 3.960 0.000 0.000 0.246 89 G C 1.028 175.909 174.900 -0.031 0.000 0.990 89 G CA 0.701 45.780 45.100 -0.034 0.000 0.627 89 G HN 0.591 nan 8.290 nan 0.000 0.522 90 T N 0.039 114.574 114.554 -0.031 0.000 2.929 90 T HA -0.021 4.329 4.350 0.000 0.000 0.271 90 T C 1.893 176.577 174.700 -0.027 0.000 1.085 90 T CA 2.201 64.285 62.100 -0.027 0.000 1.125 90 T CB -0.308 68.543 68.868 -0.028 0.000 0.874 90 T HN 0.393 nan 8.240 nan 0.000 0.494 91 D N 0.561 120.942 120.400 -0.032 0.000 2.137 91 D HA 0.021 4.661 4.640 0.000 0.000 0.202 91 D C 2.072 178.353 176.300 -0.031 0.000 0.970 91 D CA 0.884 54.862 54.000 -0.038 0.000 0.837 91 D CB -0.239 40.535 40.800 -0.042 0.000 0.981 91 D HN 0.422 nan 8.370 nan 0.000 0.475 92 K N 0.777 121.162 120.400 -0.024 0.000 2.103 92 K HA -0.158 4.162 4.320 0.000 0.000 0.207 92 K C 1.347 177.942 176.600 -0.009 0.000 1.048 92 K CA 1.384 57.661 56.287 -0.016 0.000 0.930 92 K CB 0.123 32.615 32.500 -0.013 0.000 0.716 92 K HN -0.112 nan 8.250 nan 0.000 0.444 93 D N 0.306 120.700 120.400 -0.011 0.000 2.078 93 D HA -0.136 4.504 4.640 0.000 0.000 0.193 93 D C 1.861 178.157 176.300 -0.006 0.000 0.990 93 D CA 1.780 55.777 54.000 -0.004 0.000 0.827 93 D CB -0.494 40.306 40.800 -0.000 0.000 0.975 93 D HN 0.358 nan 8.370 nan 0.000 0.451 94 A N 0.642 123.454 122.820 -0.013 0.000 1.940 94 A HA -0.223 4.097 4.320 0.000 0.000 0.219 94 A C 2.102 179.695 177.584 0.015 0.000 1.176 94 A CA 1.933 53.961 52.037 -0.014 0.000 0.631 94 A CB -0.604 18.378 19.000 -0.030 0.000 0.814 94 A HN 0.312 nan 8.150 nan 0.000 0.446 95 E N -0.236 119.965 120.200 0.001 0.000 2.072 95 E HA -0.081 4.269 4.350 0.000 0.000 0.191 95 E C 2.171 178.818 176.600 0.079 0.000 0.985 95 E CA 0.904 57.320 56.400 0.026 0.000 0.801 95 E CB -0.254 29.438 29.700 -0.014 0.000 0.750 95 E HN 0.538 nan 8.360 nan 0.000 0.452 96 A N 1.088 123.933 122.820 0.043 0.000 1.883 96 A HA -0.188 4.132 4.320 0.000 0.000 0.217 96 A C 2.195 179.812 177.584 0.056 0.000 1.186 96 A CA 1.340 53.401 52.037 0.040 0.000 0.624 96 A CB -0.765 18.244 19.000 0.017 0.000 0.822 96 A HN 0.310 nan 8.150 nan 0.000 0.444 97 L N -2.271 118.978 121.223 0.042 0.000 2.046 97 L HA -0.155 4.186 4.340 0.000 0.000 0.208 97 L C 2.467 179.380 176.870 0.072 0.000 1.077 97 L CA 1.627 56.484 54.840 0.028 0.000 0.747 97 L CB -0.537 41.451 42.059 -0.118 0.000 0.896 97 L HN 0.510 nan 8.230 nan 0.000 0.432 98 F N 0.936 120.850 119.950 -0.060 0.000 2.069 98 F HA -0.292 4.235 4.527 0.000 0.000 0.298 98 F C 2.685 178.489 175.800 0.006 0.000 1.113 98 F CA 1.928 59.901 58.000 -0.044 0.000 1.214 98 F CB -0.150 38.815 39.000 -0.058 0.000 0.978 98 F HN -0.130 nan 8.300 nan 0.000 0.474 99 K N -0.413 120.081 120.400 0.157 0.000 2.057 99 K HA -0.246 4.074 4.320 0.000 0.000 0.207 99 K C 2.447 179.021 176.600 -0.044 0.000 1.049 99 K CA 1.544 57.861 56.287 0.050 0.000 0.931 99 K CB -0.775 31.780 32.500 0.093 0.000 0.714 99 K HN 0.521 nan 8.250 nan 0.000 0.440 100 C N 0.241 119.535 119.300 -0.010 0.000 2.462 100 C HA -0.073 4.388 4.460 0.000 0.000 0.278 100 C C 2.383 177.289 174.990 -0.140 0.000 1.253 100 C CA 0.592 59.571 59.018 -0.065 0.000 1.713 100 C CB -1.184 26.538 27.740 -0.030 0.000 2.049 100 C HN 0.522 nan 8.230 nan 0.000 0.477 101 F N 1.085 120.886 119.950 -0.248 0.000 2.259 101 F HA 0.071 4.598 4.527 0.000 0.000 0.298 101 F C 2.520 178.225 175.800 -0.159 0.000 1.088 101 F CA 1.648 59.515 58.000 -0.222 0.000 1.358 101 F CB -0.550 38.237 39.000 -0.354 0.000 1.040 101 F HN 0.174 nan 8.300 nan 0.000 0.505 102 R N 0.099 120.511 120.500 -0.146 0.000 2.092 102 R HA -0.119 4.221 4.340 0.000 0.000 0.231 102 R C 2.379 178.582 176.300 -0.162 0.000 1.119 102 R CA 1.735 57.692 56.100 -0.238 0.000 0.970 102 R CB -0.964 29.049 30.300 -0.478 0.000 0.864 102 R HN 0.131 nan 8.270 nan 0.000 0.440 103 S N -0.431 115.178 115.700 -0.153 0.000 2.402 103 S HA -0.005 4.465 4.470 0.000 0.000 0.229 103 S C 1.826 176.322 174.600 -0.173 0.000 1.021 103 S CA 0.886 59.004 58.200 -0.137 0.000 0.974 103 S CB -0.200 62.930 63.200 -0.116 0.000 0.800 103 S HN 0.420 nan 8.310 nan 0.000 0.484 104 L N 0.219 121.295 121.223 -0.246 0.000 2.131 104 L HA 0.097 4.437 4.340 0.000 0.000 0.210 104 L C 1.959 178.630 176.870 -0.332 0.000 1.092 104 L CA 1.068 55.698 54.840 -0.350 0.000 0.759 104 L CB -0.468 41.226 42.059 -0.609 0.000 0.903 104 L HN 0.644 nan 8.230 nan 0.000 0.435 105 G N -1.842 106.793 108.800 -0.276 0.000 2.173 105 G HA2 -0.182 3.778 3.960 0.000 0.000 0.142 105 G HA3 -0.182 3.778 3.960 0.000 0.000 0.142 105 G C -0.017 174.722 174.900 -0.267 0.000 1.019 105 G CA -0.781 44.167 45.100 -0.252 0.000 0.699 105 G HN 0.062 nan 8.290 nan 0.000 0.495 106 F N 1.795 121.661 119.950 -0.140 0.000 2.389 106 F HA 0.391 4.919 4.527 0.000 0.000 0.337 106 F C 0.496 176.235 175.800 -0.101 0.000 1.112 106 F CA -0.333 57.608 58.000 -0.099 0.000 1.192 106 F CB 0.790 39.739 39.000 -0.085 0.000 1.185 106 F HN -0.061 nan 8.300 nan 0.000 0.552 107 D N 2.961 123.461 120.400 0.166 0.000 2.453 107 D HA 0.180 4.821 4.640 0.000 0.000 0.223 107 D C -0.424 175.925 176.300 0.082 0.000 1.183 107 D CA 0.137 54.192 54.000 0.092 0.000 0.933 107 D CB 0.718 41.581 40.800 0.105 0.000 1.038 107 D HN 0.018 nan 8.370 nan 0.000 0.513 108 V N 3.128 123.037 119.914 -0.009 0.000 2.509 108 V HA 0.422 4.542 4.120 0.000 0.000 0.284 108 V C 0.657 176.849 176.094 0.163 0.000 1.047 108 V CA -0.628 61.657 62.300 -0.025 0.000 0.952 108 V CB 1.343 32.969 31.823 -0.329 0.000 0.988 108 V HN 0.290 nan 8.190 nan 0.000 0.469 109 I N 4.127 124.793 120.570 0.161 0.000 2.533 109 I HA 0.496 4.666 4.170 0.000 0.000 0.290 109 I C -0.787 175.336 176.117 0.010 0.000 1.056 109 I CA -0.852 60.495 61.300 0.078 0.000 1.057 109 I CB 2.311 40.318 38.000 0.012 0.000 1.240 109 I HN 0.274 nan 8.210 nan 0.000 0.423 110 V N 6.067 125.879 119.914 -0.171 0.000 2.435 110 V HA 0.406 4.526 4.120 0.000 0.000 0.290 110 V C -1.066 174.824 176.094 -0.340 0.000 1.030 110 V CA -0.601 61.621 62.300 -0.130 0.000 0.881 110 V CB 1.264 33.007 31.823 -0.133 0.000 0.983 110 V HN 0.408 nan 8.190 nan 0.000 0.445 111 Y N 2.594 122.883 120.300 -0.019 0.000 2.364 111 Y HA 0.524 5.074 4.550 0.000 0.000 0.340 111 Y C 0.199 176.077 175.900 -0.037 0.000 0.975 111 Y CA -1.081 57.008 58.100 -0.020 0.000 1.089 111 Y CB 1.378 39.841 38.460 0.004 0.000 1.192 111 Y HN 0.618 nan 8.280 nan 0.000 0.454 112 N N 2.153 120.894 118.700 0.068 0.000 2.405 112 N HA 0.290 5.030 4.740 0.000 0.000 0.299 112 N C -1.421 174.074 175.510 -0.024 0.000 1.075 112 N CA -0.825 52.223 53.050 -0.003 0.000 0.884 112 N CB 0.870 39.329 38.487 -0.046 0.000 1.194 112 N HN 0.523 nan 8.380 nan 0.000 0.491 113 D N 0.129 120.477 120.400 -0.088 0.000 2.704 113 D HA -0.182 4.458 4.640 0.000 0.000 0.232 113 D C -0.618 175.632 176.300 -0.083 0.000 1.183 113 D CA 0.491 54.398 54.000 -0.154 0.000 0.647 113 D CB -1.466 39.237 40.800 -0.161 0.000 1.013 113 D HN 0.386 nan 8.370 nan 0.000 0.415 114 C N 1.085 120.365 119.300 -0.032 0.000 2.662 114 C HA 0.346 4.806 4.460 0.000 0.000 0.420 114 C C 1.683 176.675 174.990 0.003 0.000 1.314 114 C CA -0.472 58.550 59.018 0.007 0.000 1.963 114 C CB 0.373 28.130 27.740 0.029 0.000 2.686 114 C HN 0.577 nan 8.230 nan 0.000 0.609 115 S N 1.934 117.644 115.700 0.017 0.000 2.624 115 S HA 0.102 4.572 4.470 0.000 0.000 0.263 115 S C 1.051 175.679 174.600 0.047 0.000 1.287 115 S CA -0.466 57.755 58.200 0.034 0.000 0.990 115 S CB 0.333 63.551 63.200 0.030 0.000 0.950 115 S HN 0.816 nan 8.310 nan 0.000 0.561 116 C N 0.982 120.316 119.300 0.056 0.000 2.413 116 C HA -0.033 4.427 4.460 0.000 0.000 0.276 116 C C 3.181 178.200 174.990 0.048 0.000 1.248 116 C CA 1.301 60.352 59.018 0.055 0.000 1.742 116 C CB -2.091 25.674 27.740 0.041 0.000 2.017 116 C HN 0.982 nan 8.230 nan 0.000 0.481 117 A N -0.300 122.542 122.820 0.037 0.000 1.930 117 A HA -0.152 4.168 4.320 0.000 0.000 0.217 117 A C 2.249 179.846 177.584 0.022 0.000 1.175 117 A CA 1.417 53.472 52.037 0.031 0.000 0.627 117 A CB -0.477 18.537 19.000 0.023 0.000 0.815 117 A HN 0.568 nan 8.150 nan 0.000 0.443 118 K N -0.519 119.892 120.400 0.018 0.000 2.032 118 K HA -0.145 4.175 4.320 0.000 0.000 0.209 118 K C 2.067 178.658 176.600 -0.015 0.000 1.048 118 K CA 1.857 58.145 56.287 0.001 0.000 0.927 118 K CB -0.379 32.126 32.500 0.009 0.000 0.712 118 K HN 0.596 nan 8.250 nan 0.000 0.441 119 M N 0.437 120.047 119.600 0.017 0.000 2.117 119 M HA -0.204 4.276 4.480 0.000 0.000 0.262 119 M C 2.194 178.537 176.300 0.071 0.000 1.065 119 M CA 1.480 56.804 55.300 0.040 0.000 1.114 119 M CB -0.308 32.341 32.600 0.081 0.000 1.361 119 M HN 0.054 nan 8.290 nan 0.000 0.408 120 Q N 0.384 120.230 119.800 0.077 0.000 2.046 120 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 120 Q C 1.665 177.678 176.000 0.022 0.000 0.975 120 Q CA 1.716 57.585 55.803 0.109 0.000 0.836 120 Q CB -0.593 28.211 28.738 0.111 0.000 0.896 120 Q HN 0.491 nan 8.270 nan 0.000 0.428 121 D N -0.080 120.309 120.400 -0.018 0.000 2.097 121 D HA -0.130 4.510 4.640 0.000 0.000 0.197 121 D C 1.869 178.120 176.300 -0.082 0.000 0.984 121 D CA 0.403 54.362 54.000 -0.069 0.000 0.826 121 D CB -0.036 40.739 40.800 -0.042 0.000 0.973 121 D HN 0.012 nan 8.370 nan 0.000 0.460 122 L N 0.229 121.405 121.223 -0.077 0.000 1.991 122 L HA -0.200 4.140 4.340 0.000 0.000 0.221 122 L C 2.516 179.382 176.870 -0.006 0.000 1.079 122 L CA 1.570 56.340 54.840 -0.116 0.000 0.778 122 L CB -1.173 40.737 42.059 -0.248 0.000 0.893 122 L HN 0.204 nan 8.230 nan 0.000 0.437 123 L N -1.313 119.960 121.223 0.083 0.000 2.156 123 L HA -0.165 4.176 4.340 0.000 0.000 0.208 123 L C 2.492 179.342 176.870 -0.033 0.000 1.095 123 L CA 1.138 56.136 54.840 0.262 0.000 0.770 123 L CB -0.438 41.920 42.059 0.498 0.000 0.914 123 L HN 0.257 nan 8.230 nan 0.000 0.439 124 K N 0.151 120.353 120.400 -0.331 0.000 2.001 124 K HA -0.180 4.141 4.320 0.000 0.000 0.208 124 K C 2.161 178.542 176.600 -0.365 0.000 1.048 124 K CA 1.291 57.144 56.287 -0.723 0.000 0.932 124 K CB 0.057 31.997 32.500 -0.934 0.000 0.715 124 K HN 0.090 nan 8.250 nan 0.000 0.437 125 K N 0.201 120.477 120.400 -0.207 0.000 2.063 125 K HA -0.162 4.158 4.320 0.000 0.000 0.208 125 K C 2.145 178.705 176.600 -0.066 0.000 1.048 125 K CA 1.339 57.559 56.287 -0.111 0.000 0.928 125 K CB -0.226 32.240 32.500 -0.057 0.000 0.713 125 K HN 0.249 nan 8.250 nan 0.000 0.442 126 A N 1.452 124.267 122.820 -0.009 0.000 1.873 126 A HA -0.256 4.064 4.320 0.000 0.000 0.218 126 A C 2.198 179.816 177.584 0.057 0.000 1.193 126 A CA 2.618 54.728 52.037 0.122 0.000 0.629 126 A CB -0.934 18.257 19.000 0.318 0.000 0.826 126 A HN 0.473 nan 8.150 nan 0.000 0.447 127 S N -0.540 114.943 115.700 -0.362 0.000 2.423 127 S HA -0.155 4.315 4.470 0.000 0.000 0.231 127 S C 1.618 176.104 174.600 -0.190 0.000 1.014 127 S CA 1.459 59.293 58.200 -0.609 0.000 0.965 127 S CB -0.368 62.115 63.200 -1.195 0.000 0.785 127 S HN 0.651 nan 8.310 nan 0.000 0.495 128 E N 1.223 121.328 120.200 -0.158 0.000 2.274 128 E HA 0.087 4.437 4.350 0.000 0.000 0.194 128 E C 0.718 177.277 176.600 -0.069 0.000 0.996 128 E CA 0.184 56.526 56.400 -0.096 0.000 0.840 128 E CB 0.050 29.689 29.700 -0.102 0.000 0.772 128 E HN 0.676 nan 8.360 nan 0.000 0.491 129 E N 0.943 121.095 120.200 -0.080 0.000 2.447 129 E HA -0.055 4.295 4.350 0.000 0.000 0.259 129 E C -0.408 176.014 176.600 -0.297 0.000 1.196 129 E CA 0.044 56.329 56.400 -0.192 0.000 0.995 129 E CB 0.429 29.973 29.700 -0.262 0.000 0.974 129 E HN -0.052 nan 8.360 nan 0.000 0.465 130 D N 0.262 120.487 120.400 -0.293 0.000 2.313 130 D HA 0.052 4.692 4.640 0.000 0.000 0.239 130 D C -0.443 175.679 176.300 -0.296 0.000 1.142 130 D CA -0.056 53.823 54.000 -0.201 0.000 0.847 130 D CB 0.456 41.207 40.800 -0.081 0.000 1.082 130 D HN 0.399 nan 8.370 nan 0.000 0.480 131 H N 2.890 121.978 119.070 0.029 0.000 2.487 131 H HA 0.120 4.676 4.556 0.000 0.000 0.290 131 H C 0.956 176.303 175.328 0.032 0.000 1.081 131 H CA 0.045 56.111 56.048 0.031 0.000 1.116 131 H CB 0.357 30.130 29.762 0.018 0.000 1.560 131 H HN 0.405 nan 8.280 nan 0.000 0.548 132 T N 0.754 115.383 114.554 0.125 0.000 2.759 132 T HA -0.124 4.226 4.350 0.000 0.000 0.269 132 T C 1.688 176.529 174.700 0.234 0.000 1.042 132 T CA 1.065 63.257 62.100 0.155 0.000 1.140 132 T CB 0.120 69.058 68.868 0.117 0.000 0.864 132 T HN 0.439 nan 8.240 nan 0.000 0.455 133 N N 0.990 119.807 118.700 0.194 0.000 2.280 133 N HA 0.316 5.056 4.740 0.000 0.000 0.192 133 N C 0.107 175.769 175.510 0.254 0.000 1.109 133 N CA -0.031 53.179 53.050 0.268 0.000 0.855 133 N CB 0.328 38.912 38.487 0.162 0.000 0.974 133 N HN 0.378 nan 8.380 nan 0.000 0.482 134 A N -0.125 122.738 122.820 0.073 0.000 2.312 134 A HA 0.719 5.039 4.320 0.000 0.000 0.328 134 A C 1.059 178.321 177.584 -0.535 0.000 1.158 134 A CA -0.366 51.635 52.037 -0.061 0.000 0.821 134 A CB 1.060 20.109 19.000 0.082 0.000 1.170 134 A HN 0.129 nan 8.150 nan 0.000 0.490 135 A N 0.471 123.033 122.820 -0.430 0.000 1.970 135 A HA 0.324 4.645 4.320 0.000 0.000 0.216 135 A C 1.139 178.507 177.584 -0.359 0.000 1.170 135 A CA 1.617 53.311 52.037 -0.572 0.000 0.645 135 A CB -1.042 17.880 19.000 -0.131 0.000 0.816 135 A HN 2.173 nan 8.150 nan 0.000 0.447 136 C N -5.424 113.780 119.300 -0.160 0.000 3.253 136 C HA 0.762 5.222 4.460 0.000 0.000 0.362 136 C C -1.199 173.854 174.990 0.105 0.000 1.487 136 C CA -1.269 57.709 59.018 -0.066 0.000 1.179 136 C CB 0.489 28.218 27.740 -0.019 0.000 1.660 136 C HN 0.757 nan 8.230 nan 0.000 0.438 137 F N 0.992 120.863 119.950 -0.132 0.000 2.588 137 F HA 0.841 5.368 4.527 0.000 0.000 0.310 137 F C -0.512 175.105 175.800 -0.304 0.000 1.082 137 F CA 0.209 58.090 58.000 -0.200 0.000 0.929 137 F CB 1.866 40.618 39.000 -0.414 0.000 1.254 137 F HN 1.401 nan 8.300 nan 0.000 0.455 138 A N 3.652 125.597 122.820 -1.458 0.000 2.437 138 A HA 0.638 4.958 4.320 0.000 0.000 0.293 138 A C -1.823 174.873 177.584 -1.480 0.000 1.038 138 A CA -0.608 50.688 52.037 -1.234 0.000 0.708 138 A CB 0.882 19.365 19.000 -0.862 0.000 1.251 138 A HN 1.063 nan 8.150 nan 0.000 0.409 139 C N 3.691 122.255 119.300 -1.227 0.000 2.379 139 C HA 0.829 5.289 4.460 0.000 0.000 0.323 139 C C -0.618 174.167 174.990 -0.341 0.000 1.262 139 C CA -0.569 58.000 59.018 -0.747 0.000 1.581 139 C CB -0.614 26.759 27.740 -0.612 0.000 2.221 139 C HN 0.679 nan 8.230 nan 0.000 0.497 140 I N 6.383 126.796 120.570 -0.262 0.000 2.406 140 I HA 0.441 4.611 4.170 0.000 0.000 0.290 140 I C -0.632 175.485 176.117 0.000 0.000 0.999 140 I CA -0.333 60.892 61.300 -0.125 0.000 1.124 140 I CB 1.426 39.206 38.000 -0.366 0.000 1.289 140 I HN 0.448 nan 8.210 nan 0.000 0.441 141 L N 7.463 128.748 121.223 0.103 0.000 2.319 141 L HA 0.552 4.892 4.340 0.000 0.000 0.281 141 L C -0.906 176.020 176.870 0.094 0.000 1.005 141 L CA -0.524 54.387 54.840 0.118 0.000 0.828 141 L CB 1.358 43.526 42.059 0.182 0.000 1.227 141 L HN 0.418 nan 8.230 nan 0.000 0.415 142 L N 3.166 124.432 121.223 0.072 0.000 2.318 142 L HA 0.662 5.002 4.340 0.000 0.000 0.277 142 L C -0.055 176.857 176.870 0.070 0.000 1.008 142 L CA 0.064 54.936 54.840 0.054 0.000 0.846 142 L CB 1.556 43.633 42.059 0.029 0.000 1.220 142 L HN 0.631 nan 8.230 nan 0.000 0.423 143 S N 0.104 115.848 115.700 0.073 0.000 2.755 143 S HA 0.502 4.972 4.470 0.000 0.000 0.286 143 S C -1.338 173.261 174.600 -0.001 0.000 1.207 143 S CA -0.662 57.623 58.200 0.142 0.000 0.892 143 S CB 1.181 64.537 63.200 0.261 0.000 1.240 143 S HN 0.556 nan 8.310 nan 0.000 0.525 144 H N 0.202 119.300 119.070 0.047 0.000 2.487 144 H HA 0.599 5.155 4.556 0.001 0.000 0.333 144 H C 0.359 175.710 175.328 0.038 0.000 1.114 144 H CA 0.206 56.127 56.048 -0.213 0.000 1.310 144 H CB 1.094 30.340 29.762 -0.859 0.000 1.462 144 H HN 0.744 nan 8.280 nan 0.000 0.516 145 G N 1.597 110.501 108.800 0.174 0.000 2.638 145 G HA2 0.372 4.332 3.960 0.000 0.000 0.302 145 G HA3 0.372 4.332 3.960 0.000 0.000 0.302 145 G C 0.008 175.024 174.900 0.192 0.000 1.365 145 G CA -0.390 44.847 45.100 0.228 0.000 0.987 145 G HN 0.572 nan 8.290 nan 0.000 0.495 146 E N 0.022 120.354 120.200 0.220 0.000 2.513 146 E HA 0.206 4.556 4.350 0.000 0.000 0.225 146 E C 1.107 177.769 176.600 0.104 0.000 1.019 146 E CA -0.151 56.337 56.400 0.147 0.000 1.041 146 E CB 0.575 30.368 29.700 0.155 0.000 2.093 146 E HN 0.395 nan 8.360 nan 0.000 0.551 147 E N -0.192 120.048 120.200 0.066 0.000 2.354 147 E HA 0.072 4.423 4.350 0.000 0.000 0.203 147 E C 0.041 176.623 176.600 -0.030 0.000 0.841 147 E CA 0.433 56.842 56.400 0.015 0.000 1.046 147 E CB 0.736 30.430 29.700 -0.011 0.000 1.040 147 E HN 0.261 nan 8.360 nan 0.000 0.504 148 N N -0.017 118.669 118.700 -0.023 0.000 2.423 148 N HA 0.081 4.821 4.740 0.000 0.000 0.262 148 N C -0.717 174.778 175.510 -0.024 0.000 1.467 148 N CA -0.060 52.949 53.050 -0.069 0.000 0.847 148 N CB 0.678 39.101 38.487 -0.106 0.000 1.394 148 N HN -0.053 nan 8.380 nan 0.000 0.495 149 V N 0.309 120.246 119.914 0.039 0.000 2.891 149 V HA 0.560 4.680 4.120 0.000 0.000 0.304 149 V C -1.431 174.731 176.094 0.114 0.000 1.171 149 V CA -0.725 61.599 62.300 0.039 0.000 0.943 149 V CB 2.143 33.956 31.823 -0.016 0.000 1.037 149 V HN 0.069 nan 8.190 nan 0.000 0.427 150 I N 4.981 125.621 120.570 0.117 0.000 2.793 150 I HA 0.462 4.632 4.170 0.000 0.000 0.313 150 I C -0.761 175.459 176.117 0.171 0.000 0.998 150 I CA -0.596 60.825 61.300 0.201 0.000 1.140 150 I CB 1.793 39.913 38.000 0.200 0.000 1.327 150 I HN 0.629 nan 8.210 nan 0.000 0.491 151 Y N 1.055 121.460 120.300 0.176 0.000 2.323 151 Y HA 0.509 5.059 4.550 0.000 0.000 0.331 151 Y C 0.909 177.004 175.900 0.326 0.000 1.092 151 Y CA -0.068 58.178 58.100 0.242 0.000 1.150 151 Y CB 1.658 40.261 38.460 0.237 0.000 1.200 151 Y HN 0.629 nan 8.280 nan 0.000 0.472 152 G N 2.243 111.258 108.800 0.359 0.000 2.537 152 G HA2 0.163 4.123 3.960 0.000 0.000 0.297 152 G HA3 0.163 4.123 3.960 0.000 0.000 0.297 152 G C 0.655 175.754 174.900 0.332 0.000 1.310 152 G CA -0.569 44.691 45.100 0.267 0.000 1.027 152 G HN 0.698 nan 8.290 nan 0.000 0.505 153 K N -0.402 120.040 120.400 0.070 0.000 2.000 153 K HA -0.173 4.147 4.320 0.000 0.000 0.218 153 K C 1.459 178.178 176.600 0.198 0.000 1.053 153 K CA 2.029 58.323 56.287 0.011 0.000 0.946 153 K CB -0.113 32.363 32.500 -0.040 0.000 0.723 153 K HN 0.611 nan 8.250 nan 0.000 0.446 154 D N -0.735 119.749 120.400 0.139 0.000 2.519 154 D HA 0.158 4.798 4.640 0.000 0.000 0.238 154 D C 0.574 176.944 176.300 0.117 0.000 1.192 154 D CA 0.522 54.593 54.000 0.120 0.000 0.835 154 D CB 0.203 41.044 40.800 0.069 0.000 0.975 154 D HN 0.474 nan 8.370 nan 0.000 0.490 155 G N -0.835 108.069 108.800 0.174 0.000 2.265 155 G HA2 0.130 4.090 3.960 0.000 0.000 0.246 155 G HA3 0.130 4.090 3.960 0.000 0.000 0.246 155 G C -0.925 173.907 174.900 -0.113 0.000 1.299 155 G CA -0.300 44.832 45.100 0.053 0.000 1.117 155 G HN 0.829 nan 8.290 nan 0.000 0.485 156 V N -2.871 116.887 119.914 -0.261 0.000 2.815 156 V HA 0.989 5.110 4.120 0.000 0.000 0.314 156 V C -0.174 175.828 176.094 -0.153 0.000 1.064 156 V CA 0.283 62.355 62.300 -0.379 0.000 0.952 156 V CB 1.774 33.225 31.823 -0.620 0.000 1.020 156 V HN 1.507 nan 8.190 nan 0.000 0.439 157 T N 4.966 119.463 114.554 -0.094 0.000 2.952 157 T HA 0.598 4.949 4.350 0.000 0.000 0.305 157 T C -3.095 171.601 174.700 -0.007 0.000 1.064 157 T CA -0.838 61.248 62.100 -0.023 0.000 1.008 157 T CB 2.406 71.291 68.868 0.028 0.000 1.078 157 T HN 0.815 nan 8.240 nan 0.000 0.459 158 P HA 0.321 nan 4.420 nan 0.000 0.280 158 P C 1.132 178.435 177.300 0.004 0.000 1.244 158 P CA -0.506 62.585 63.100 -0.015 0.000 0.784 158 P CB 0.645 32.322 31.700 -0.037 0.000 0.913 159 I N 3.386 123.960 120.570 0.005 0.000 2.145 159 I HA -0.327 3.843 4.170 0.000 0.000 0.244 159 I C 2.241 178.342 176.117 -0.027 0.000 1.075 159 I CA 2.302 63.613 61.300 0.018 0.000 1.332 159 I CB -1.026 36.967 38.000 -0.012 0.000 1.033 159 I HN 0.531 nan 8.210 nan 0.000 0.410 160 K N 0.595 120.945 120.400 -0.083 0.000 2.103 160 K HA -0.205 4.115 4.320 0.000 0.000 0.207 160 K C 1.546 178.095 176.600 -0.084 0.000 1.048 160 K CA 1.816 58.034 56.287 -0.115 0.000 0.930 160 K CB -0.424 31.993 32.500 -0.139 0.000 0.716 160 K HN 0.200 nan 8.250 nan 0.000 0.444 161 D N 1.331 121.696 120.400 -0.058 0.000 2.182 161 D HA -0.112 4.528 4.640 0.000 0.000 0.201 161 D C 2.019 178.306 176.300 -0.022 0.000 0.986 161 D CA 1.030 54.991 54.000 -0.066 0.000 0.847 161 D CB -0.111 40.672 40.800 -0.028 0.000 0.942 161 D HN 0.262 nan 8.370 nan 0.000 0.467 162 L N 0.457 121.733 121.223 0.087 0.000 2.093 162 L HA -0.123 4.217 4.340 0.000 0.000 0.208 162 L C 2.517 179.604 176.870 0.362 0.000 1.085 162 L CA 1.545 56.535 54.840 0.251 0.000 0.755 162 L CB -0.607 41.611 42.059 0.266 0.000 0.904 162 L HN 0.118 nan 8.230 nan 0.000 0.435 163 T N -3.771 110.881 114.554 0.162 0.000 3.057 163 T HA 0.173 4.523 4.350 0.000 0.000 0.254 163 T C 1.903 176.751 174.700 0.246 0.000 1.094 163 T CA 0.464 62.709 62.100 0.240 0.000 1.088 163 T CB 0.057 68.812 68.868 -0.189 0.000 0.934 163 T HN 0.215 nan 8.240 nan 0.000 0.497 164 A N 1.991 124.810 122.820 -0.002 0.000 1.986 164 A HA -0.195 4.125 4.320 0.000 0.000 0.220 164 A C 2.175 179.700 177.584 -0.099 0.000 1.171 164 A CA 1.534 53.496 52.037 -0.125 0.000 0.640 164 A CB -1.036 17.800 19.000 -0.274 0.000 0.811 164 A HN 0.702 nan 8.150 nan 0.000 0.451 165 H N -2.469 116.641 119.070 0.067 0.000 2.524 165 H HA 0.014 4.570 4.556 0.000 0.000 0.282 165 H C 0.554 175.719 175.328 -0.273 0.000 1.016 165 H CA 0.861 56.822 56.048 -0.145 0.000 1.270 165 H CB -0.126 29.463 29.762 -0.289 0.000 1.394 165 H HN 0.614 nan 8.280 nan 0.000 0.568 166 F N 0.396 120.497 119.950 0.251 0.000 2.639 166 F HA 0.174 4.701 4.527 0.000 0.000 0.302 166 F C 1.339 177.349 175.800 0.349 0.000 1.097 166 F CA -0.395 57.753 58.000 0.246 0.000 1.294 166 F CB 0.348 39.541 39.000 0.321 0.000 1.027 166 F HN -0.182 nan 8.300 nan 0.000 0.550 167 R N 0.056 120.778 120.500 0.370 0.000 2.980 167 R HA 0.028 4.369 4.340 0.000 0.000 0.285 167 R C 1.840 178.294 176.300 0.257 0.000 1.072 167 R CA 0.726 57.005 56.100 0.297 0.000 1.203 167 R CB -0.360 30.012 30.300 0.120 0.000 1.163 167 R HN 0.333 nan 8.270 nan 0.000 0.545 168 G N 0.389 109.318 108.800 0.213 0.000 2.516 168 G HA2 -0.268 3.692 3.960 0.000 0.000 0.221 168 G HA3 -0.268 3.692 3.960 0.000 0.000 0.221 168 G C 0.674 175.644 174.900 0.117 0.000 1.107 168 G CA 1.443 46.645 45.100 0.169 0.000 0.747 168 G HN 0.758 nan 8.290 nan 0.000 0.567 169 D N -1.289 119.169 120.400 0.097 0.000 2.318 169 D HA 0.010 4.650 4.640 0.000 0.000 0.294 169 D C 2.091 178.422 176.300 0.052 0.000 1.091 169 D CA -0.324 53.716 54.000 0.067 0.000 0.883 169 D CB -0.450 40.382 40.800 0.053 0.000 1.545 169 D HN 0.235 nan 8.370 nan 0.000 0.513 170 R N -0.208 120.322 120.500 0.050 0.000 2.237 170 R HA 0.077 4.417 4.340 0.000 0.000 0.219 170 R C 0.546 176.848 176.300 0.003 0.000 1.080 170 R CA 0.755 56.869 56.100 0.024 0.000 0.995 170 R CB -0.075 30.238 30.300 0.023 0.000 0.875 170 R HN 0.159 nan 8.270 nan 0.000 0.462 171 C N 0.939 120.256 119.300 0.027 0.000 3.401 171 C HA 0.277 4.737 4.460 0.000 0.000 0.204 171 C C 1.043 176.068 174.990 0.059 0.000 1.522 171 C CA -0.972 58.059 59.018 0.023 0.000 1.409 171 C CB -0.553 27.186 27.740 -0.002 0.000 1.967 171 C HN 0.392 nan 8.230 nan 0.000 0.496 172 K N 0.204 120.638 120.400 0.056 0.000 2.228 172 K HA -0.162 4.158 4.320 0.000 0.000 0.205 172 K C 1.834 178.478 176.600 0.072 0.000 1.045 172 K CA 2.178 58.503 56.287 0.062 0.000 0.931 172 K CB -0.034 32.497 32.500 0.053 0.000 0.727 172 K HN 0.798 nan 8.250 nan 0.000 0.458 173 T N -0.164 114.442 114.554 0.087 0.000 2.985 173 T HA -0.004 4.346 4.350 0.000 0.000 0.266 173 T C 1.698 176.449 174.700 0.085 0.000 1.076 173 T CA 0.607 62.772 62.100 0.108 0.000 1.135 173 T CB -0.030 68.927 68.868 0.148 0.000 0.890 173 T HN 0.109 nan 8.240 nan 0.000 0.480 174 L N 0.100 121.351 121.223 0.045 0.000 2.592 174 L HA 0.405 4.745 4.340 0.000 0.000 0.227 174 L C 0.832 177.691 176.870 -0.019 0.000 1.127 174 L CA -0.310 54.507 54.840 -0.039 0.000 0.884 174 L CB -0.149 41.836 42.059 -0.123 0.000 1.065 174 L HN 0.260 nan 8.230 nan 0.000 0.457 175 L N 1.091 122.336 121.223 0.036 0.000 2.543 175 L HA -0.110 4.230 4.340 0.000 0.000 0.285 175 L C 0.984 177.892 176.870 0.063 0.000 1.236 175 L CA 0.597 55.473 54.840 0.060 0.000 0.871 175 L CB 0.246 42.351 42.059 0.077 0.000 1.121 175 L HN 0.349 nan 8.230 nan 0.000 0.501 176 E N 0.328 120.582 120.200 0.090 0.000 3.680 176 E HA -0.264 4.086 4.350 0.000 0.000 0.309 176 E C -0.437 176.244 176.600 0.135 0.000 0.793 176 E CA 1.135 57.620 56.400 0.141 0.000 1.083 176 E CB -1.309 28.480 29.700 0.149 0.000 1.548 176 E HN 0.622 nan 8.360 nan 0.000 0.456 177 K N 1.195 121.581 120.400 -0.023 0.000 2.270 177 K HA 0.374 4.694 4.320 0.000 0.000 0.255 177 K C -2.610 173.775 176.600 -0.358 0.000 0.936 177 K CA -2.160 54.005 56.287 -0.202 0.000 0.809 177 K CB 1.780 34.157 32.500 -0.205 0.000 1.131 177 K HN -0.207 nan 8.250 nan 0.000 0.427 178 P HA -0.029 nan 4.420 nan 0.000 0.261 178 P C -1.220 175.861 177.300 -0.366 0.000 1.183 178 P CA -0.010 62.764 63.100 -0.544 0.000 0.761 178 P CB 0.385 31.706 31.700 -0.632 0.000 0.785 179 K N 3.566 123.698 120.400 -0.448 0.000 2.293 179 K HA 0.423 4.744 4.320 0.000 0.000 0.267 179 K C -0.470 175.892 176.600 -0.396 0.000 1.010 179 K CA -0.498 55.511 56.287 -0.463 0.000 0.875 179 K CB 0.770 32.799 32.500 -0.786 0.000 1.106 179 K HN 0.254 nan 8.250 nan 0.000 0.450 180 L N 4.237 125.210 121.223 -0.416 0.000 2.282 180 L HA 0.496 4.836 4.340 0.000 0.000 0.288 180 L C -0.747 175.788 176.870 -0.558 0.000 1.033 180 L CA -0.408 54.232 54.840 -0.334 0.000 0.807 180 L CB 0.034 42.090 42.059 -0.004 0.000 1.209 180 L HN 0.515 nan 8.230 nan 0.000 0.423 181 F N 3.646 123.355 119.950 -0.401 0.000 2.460 181 F HA 0.454 4.981 4.527 0.000 0.000 0.341 181 F C -0.279 175.421 175.800 -0.167 0.000 1.130 181 F CA -0.373 57.500 58.000 -0.212 0.000 0.962 181 F CB 1.218 40.084 39.000 -0.223 0.000 1.171 181 F HN 0.170 nan 8.300 nan 0.000 0.436 182 F N 4.942 124.962 119.950 0.117 0.000 2.332 182 F HA 0.524 5.051 4.527 0.000 0.000 0.368 182 F C -0.131 175.781 175.800 0.187 0.000 1.110 182 F CA -0.759 57.352 58.000 0.186 0.000 1.087 182 F CB 0.763 39.816 39.000 0.089 0.000 1.235 182 F HN 0.189 nan 8.300 nan 0.000 0.470 183 I N 2.906 123.661 120.570 0.307 0.000 2.378 183 I HA 0.320 4.490 4.170 0.000 0.000 0.291 183 I C -0.521 175.530 176.117 -0.109 0.000 0.992 183 I CA -0.814 60.568 61.300 0.136 0.000 1.154 183 I CB 1.912 40.027 38.000 0.191 0.000 1.315 183 I HN 0.418 nan 8.210 nan 0.000 0.448 184 Q N 6.402 126.169 119.800 -0.055 0.000 2.607 184 Q HA 0.653 4.993 4.340 0.000 0.000 0.247 184 Q C -1.366 174.558 176.000 -0.127 0.000 1.033 184 Q CA -0.410 55.320 55.803 -0.123 0.000 0.769 184 Q CB 1.387 30.176 28.738 0.085 0.000 1.169 184 Q HN 0.734 nan 8.270 nan 0.000 0.508 185 A N 2.078 124.743 122.820 -0.258 0.000 2.324 185 A HA 0.846 5.166 4.320 0.000 0.000 0.330 185 A C -0.214 177.316 177.584 -0.091 0.000 1.165 185 A CA -0.236 51.728 52.037 -0.122 0.000 0.813 185 A CB 0.431 19.378 19.000 -0.088 0.000 1.197 185 A HN 1.010 nan 8.150 nan 0.000 0.484 214 P HA 0.789 nan 4.420 nan 0.000 0.341 214 P C -1.228 175.946 177.300 -0.211 0.000 1.255 214 P CA -0.517 62.441 63.100 -0.237 0.000 0.790 214 P CB 1.503 33.059 31.700 -0.239 0.000 1.437 215 V N -3.692 116.115 119.914 -0.177 0.000 3.160 215 V HA 0.826 4.946 4.120 0.000 0.000 0.310 215 V C -0.610 175.398 176.094 -0.143 0.000 1.181 215 V CA -0.738 61.495 62.300 -0.111 0.000 1.047 215 V CB 1.627 33.414 31.823 -0.059 0.000 1.068 215 V HN 0.815 nan 8.190 nan 0.000 0.441 216 E N -0.342 119.852 120.200 -0.010 0.000 3.018 216 E HA 0.344 4.694 4.350 0.000 0.000 0.322 216 E C -0.801 175.962 176.600 0.272 0.000 1.219 216 E CA -0.220 56.239 56.400 0.097 0.000 1.212 216 E CB 1.055 30.794 29.700 0.065 0.000 1.066 216 E HN 1.474 nan 8.360 nan 0.000 0.432 217 A N 2.557 125.519 122.820 0.238 0.000 2.565 217 A HA 0.129 4.449 4.320 0.000 0.000 0.237 217 A C 0.456 178.225 177.584 0.309 0.000 1.053 217 A CA 1.503 53.684 52.037 0.240 0.000 0.755 217 A CB -0.070 19.038 19.000 0.180 0.000 0.980 217 A HN 0.712 nan 8.150 nan 0.000 0.506 218 D N -0.749 119.807 120.400 0.260 0.000 3.068 218 D HA -0.163 4.478 4.640 0.000 0.000 0.218 218 D C -0.602 175.695 176.300 -0.005 0.000 1.145 218 D CA 1.271 55.363 54.000 0.153 0.000 0.896 218 D CB -1.884 38.970 40.800 0.091 0.000 1.105 218 D HN 0.432 nan 8.370 nan 0.000 0.423 219 F N 0.358 120.344 119.950 0.061 0.000 2.425 219 F HA 0.656 5.183 4.527 0.000 0.000 0.331 219 F C 0.600 176.374 175.800 -0.042 0.000 1.085 219 F CA -0.747 57.248 58.000 -0.008 0.000 1.028 219 F CB 1.524 40.543 39.000 0.031 0.000 1.177 219 F HN -0.072 nan 8.300 nan 0.000 0.487 220 L N 3.086 124.285 121.223 -0.039 0.000 2.464 220 L HA 0.614 4.954 4.340 0.000 0.000 0.266 220 L C -1.967 174.749 176.870 -0.256 0.000 0.965 220 L CA -0.357 54.457 54.840 -0.043 0.000 0.833 220 L CB 1.308 43.340 42.059 -0.045 0.000 1.296 220 L HN 0.418 nan 8.230 nan 0.000 0.405 221 F N 3.832 123.829 119.950 0.078 0.000 2.482 221 F HA 0.744 5.272 4.527 0.000 0.000 0.331 221 F C 0.381 176.190 175.800 0.016 0.000 1.115 221 F CA -0.575 57.466 58.000 0.069 0.000 0.955 221 F CB 2.132 41.183 39.000 0.086 0.000 1.136 221 F HN 0.511 nan 8.300 nan 0.000 0.452 222 A N 3.912 126.797 122.820 0.109 0.000 2.277 222 A HA 0.551 4.872 4.320 0.000 0.000 0.318 222 A C -1.849 175.868 177.584 0.221 0.000 1.339 222 A CA -0.504 51.633 52.037 0.168 0.000 0.875 222 A CB -0.059 19.030 19.000 0.148 0.000 1.158 222 A HN 0.729 nan 8.150 nan 0.000 0.514 223 Y N 2.496 122.801 120.300 0.008 0.000 2.335 223 Y HA 0.588 5.138 4.550 0.000 0.000 0.338 223 Y C 0.310 176.042 175.900 -0.279 0.000 0.977 223 Y CA -0.000 58.048 58.100 -0.087 0.000 1.114 223 Y CB 1.710 40.155 38.460 -0.024 0.000 1.182 223 Y HN 0.705 nan 8.280 nan 0.000 0.463 224 S N 3.671 118.918 115.700 -0.755 0.000 2.599 224 S HA 0.888 5.358 4.470 0.000 0.000 0.287 224 S C -1.291 173.037 174.600 -0.452 0.000 1.105 224 S CA -0.342 57.472 58.200 -0.643 0.000 0.899 224 S CB 1.630 64.097 63.200 -1.221 0.000 1.100 224 S HN 0.739 nan 8.310 nan 0.000 0.482 225 T N 0.435 114.881 114.554 -0.180 0.000 2.909 225 T HA 0.783 5.133 4.350 0.000 0.000 0.299 225 T C -0.777 173.944 174.700 0.036 0.000 1.073 225 T CA -0.627 61.432 62.100 -0.068 0.000 0.999 225 T CB 1.257 70.131 68.868 0.010 0.000 1.098 225 T HN 0.655 nan 8.240 nan 0.000 0.477 238 G N 0.330 109.121 108.800 -0.015 0.000 2.535 238 G HA2 0.411 4.371 3.960 0.000 0.000 0.303 238 G HA3 0.411 4.371 3.960 0.000 0.000 0.303 238 G C -0.132 174.735 174.900 -0.056 0.000 1.237 238 G CA -0.327 44.755 45.100 -0.031 0.000 0.986 238 G HN 0.647 nan 8.290 nan 0.000 0.494 239 S N -0.716 114.949 115.700 -0.058 0.000 2.554 239 S HA -0.103 4.367 4.470 0.000 0.000 0.290 239 S C 0.986 175.603 174.600 0.028 0.000 1.309 239 S CA -0.204 57.947 58.200 -0.080 0.000 1.047 239 S CB 0.466 63.672 63.200 0.010 0.000 0.828 239 S HN 0.547 nan 8.310 nan 0.000 0.509 240 W N 1.582 122.852 121.300 -0.051 0.000 2.338 240 W HA -0.124 4.536 4.660 -0.000 0.000 0.304 240 W C 2.023 178.515 176.519 -0.046 0.000 1.212 240 W CA 0.423 57.670 57.345 -0.163 0.000 1.264 240 W CB -1.445 27.823 29.460 -0.321 0.000 1.142 240 W HN 0.904 nan 8.180 nan 0.000 0.512 241 F N 0.828 120.872 119.950 0.158 0.000 2.046 241 F HA -0.268 4.259 4.527 0.000 0.000 0.297 241 F C 2.277 178.139 175.800 0.103 0.000 1.123 241 F CA 2.243 60.317 58.000 0.123 0.000 1.199 241 F CB -1.026 38.041 39.000 0.112 0.000 0.972 241 F HN -0.324 nan 8.300 nan 0.000 0.474 242 V N 0.633 120.551 119.914 0.007 0.000 2.231 242 V HA -0.394 3.726 4.120 0.000 0.000 0.248 242 V C 2.502 178.538 176.094 -0.097 0.000 1.054 242 V CA 2.451 64.686 62.300 -0.109 0.000 1.015 242 V CB -1.011 30.825 31.823 0.023 0.000 0.638 242 V HN 0.486 nan 8.190 nan 0.000 0.444 243 Q N -0.744 119.050 119.800 -0.010 0.000 2.133 243 Q HA -0.282 4.058 4.340 0.000 0.000 0.208 243 Q C 2.242 178.234 176.000 -0.012 0.000 0.991 243 Q CA 2.180 57.990 55.803 0.010 0.000 0.867 243 Q CB -0.275 28.503 28.738 0.068 0.000 0.911 243 Q HN 0.701 nan 8.270 nan 0.000 0.417 244 A N 0.261 123.061 122.820 -0.033 0.000 1.872 244 A HA -0.156 4.164 4.320 0.000 0.000 0.214 244 A C 1.934 179.475 177.584 -0.071 0.000 1.187 244 A CA 1.172 53.190 52.037 -0.032 0.000 0.614 244 A CB -0.719 18.274 19.000 -0.011 0.000 0.826 244 A HN 0.454 nan 8.150 nan 0.000 0.442 245 L N -0.150 120.961 121.223 -0.187 0.000 2.042 245 L HA -0.192 4.148 4.340 0.000 0.000 0.210 245 L C 2.418 179.227 176.870 -0.101 0.000 1.076 245 L CA 2.253 56.983 54.840 -0.184 0.000 0.749 245 L CB -0.836 41.002 42.059 -0.369 0.000 0.893 245 L HN 0.457 nan 8.230 nan 0.000 0.432 246 C N -1.530 117.718 119.300 -0.087 0.000 2.446 246 C HA -0.100 4.361 4.460 0.000 0.000 0.277 246 C C 3.212 178.175 174.990 -0.045 0.000 1.275 246 C CA 1.081 60.065 59.018 -0.058 0.000 1.727 246 C CB -0.827 26.895 27.740 -0.031 0.000 2.010 246 C HN 0.766 nan 8.230 nan 0.000 0.486 247 S N 0.809 116.495 115.700 -0.024 0.000 2.356 247 S HA -0.103 4.367 4.470 0.000 0.000 0.223 247 S C 1.792 176.395 174.600 0.005 0.000 1.032 247 S CA 1.535 59.732 58.200 -0.006 0.000 1.005 247 S CB -0.301 62.908 63.200 0.014 0.000 0.867 247 S HN 0.471 nan 8.310 nan 0.000 0.449 248 I N 1.395 121.980 120.570 0.025 0.000 2.226 248 I HA -0.130 4.040 4.170 0.000 0.000 0.245 248 I C 2.430 178.587 176.117 0.067 0.000 1.100 248 I CA 1.179 62.527 61.300 0.079 0.000 1.374 248 I CB -1.246 36.803 38.000 0.082 0.000 1.057 248 I HN 0.359 nan 8.210 nan 0.000 0.413 249 L N 0.339 121.561 121.223 -0.001 0.000 2.093 249 L HA -0.195 4.145 4.340 0.000 0.000 0.208 249 L C 2.520 179.342 176.870 -0.079 0.000 1.085 249 L CA 1.120 55.928 54.840 -0.053 0.000 0.755 249 L CB -0.377 41.571 42.059 -0.187 0.000 0.904 249 L HN 0.174 nan 8.230 nan 0.000 0.435 250 E N -0.054 120.097 120.200 -0.081 0.000 2.209 250 E HA -0.275 4.075 4.350 0.000 0.000 0.196 250 E C 1.853 178.403 176.600 -0.084 0.000 0.993 250 E CA 1.298 57.649 56.400 -0.082 0.000 0.819 250 E CB 0.210 29.873 29.700 -0.063 0.000 0.745 250 E HN 0.391 nan 8.360 nan 0.000 0.477 251 E N -1.712 118.434 120.200 -0.089 0.000 2.244 251 E HA 0.004 4.354 4.350 0.000 0.000 0.196 251 E C 1.001 177.408 176.600 -0.322 0.000 0.939 251 E CA 0.793 57.071 56.400 -0.203 0.000 0.884 251 E CB 0.194 29.772 29.700 -0.204 0.000 0.850 251 E HN 0.256 nan 8.360 nan 0.000 0.481 252 H N -1.437 117.644 119.070 0.019 0.000 3.233 252 H HA 0.317 4.873 4.556 0.000 0.000 0.263 252 H C 1.320 176.695 175.328 0.078 0.000 1.168 252 H CA 0.542 56.619 56.048 0.048 0.000 1.159 252 H CB 1.035 30.828 29.762 0.052 0.000 1.593 252 H HN 0.281 nan 8.280 nan 0.000 0.580 253 G N 0.876 109.760 108.800 0.141 0.000 2.527 253 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 253 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 253 G C 1.571 176.614 174.900 0.239 0.000 1.117 253 G CA 0.637 45.837 45.100 0.166 0.000 0.759 253 G HN 0.226 nan 8.290 nan 0.000 0.556 254 K N -0.145 120.357 120.400 0.171 0.000 2.373 254 K HA 0.121 4.441 4.320 0.000 0.000 0.200 254 K C 1.202 177.911 176.600 0.181 0.000 1.054 254 K CA 0.646 57.031 56.287 0.163 0.000 1.065 254 K CB 0.639 33.185 32.500 0.076 0.000 0.886 254 K HN 0.377 nan 8.250 nan 0.000 0.546 255 D N -0.595 119.938 120.400 0.221 0.000 2.489 255 D HA 0.037 4.677 4.640 0.000 0.000 0.231 255 D C 0.405 176.898 176.300 0.321 0.000 1.114 255 D CA -0.065 54.066 54.000 0.219 0.000 0.842 255 D CB 0.677 41.584 40.800 0.178 0.000 1.133 255 D HN 0.032 nan 8.370 nan 0.000 0.506 256 L N 1.211 122.616 121.223 0.304 0.000 2.344 256 L HA 0.303 4.643 4.340 0.000 0.000 0.272 256 L C 0.550 177.427 176.870 0.012 0.000 1.035 256 L CA -0.823 54.140 54.840 0.205 0.000 0.807 256 L CB 2.306 44.406 42.059 0.068 0.000 1.237 256 L HN -0.097 nan 8.230 nan 0.000 0.442 257 E N 1.001 121.020 120.200 -0.302 0.000 2.373 257 E HA 0.000 4.351 4.350 0.000 0.000 0.263 257 E C 0.798 177.203 176.600 -0.325 0.000 1.073 257 E CA -0.310 55.641 56.400 -0.749 0.000 0.894 257 E CB 1.359 30.630 29.700 -0.715 0.000 1.008 257 E HN 0.464 nan 8.360 nan 0.000 0.420 258 I N 3.951 124.324 120.570 -0.328 0.000 2.145 258 I HA -0.343 3.827 4.170 0.000 0.000 0.244 258 I C 1.940 178.039 176.117 -0.029 0.000 1.075 258 I CA 1.678 62.905 61.300 -0.122 0.000 1.332 258 I CB -0.178 37.746 38.000 -0.127 0.000 1.033 258 I HN 0.599 nan 8.210 nan 0.000 0.410 259 M N -0.711 118.853 119.600 -0.060 0.000 2.296 259 M HA -0.169 4.311 4.480 0.000 0.000 0.265 259 M C 2.160 178.459 176.300 -0.002 0.000 1.064 259 M CA 1.418 56.711 55.300 -0.011 0.000 1.109 259 M CB -1.142 31.449 32.600 -0.016 0.000 1.396 259 M HN 0.410 nan 8.290 nan 0.000 0.430 260 Q N -0.135 119.646 119.800 -0.033 0.000 2.079 260 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 260 Q C 2.112 178.116 176.000 0.007 0.000 0.974 260 Q CA 1.028 56.819 55.803 -0.020 0.000 0.840 260 Q CB 0.043 28.756 28.738 -0.041 0.000 0.898 260 Q HN 0.461 nan 8.270 nan 0.000 0.430 261 I N 0.891 121.477 120.570 0.028 0.000 2.127 261 I HA -0.297 3.873 4.170 0.000 0.000 0.241 261 I C 2.352 178.526 176.117 0.094 0.000 1.075 261 I CA 1.481 62.825 61.300 0.074 0.000 1.334 261 I CB -0.873 37.201 38.000 0.124 0.000 1.040 261 I HN 0.260 nan 8.210 nan 0.000 0.405 262 L N 0.285 121.576 121.223 0.113 0.000 2.093 262 L HA -0.160 4.180 4.340 0.000 0.000 0.208 262 L C 2.679 179.627 176.870 0.130 0.000 1.085 262 L CA 1.337 56.267 54.840 0.150 0.000 0.755 262 L CB -0.919 41.238 42.059 0.163 0.000 0.904 262 L HN 0.276 nan 8.230 nan 0.000 0.435 263 T N -0.582 114.025 114.554 0.088 0.000 2.720 263 T HA -0.190 4.161 4.350 0.000 0.000 0.268 263 T C 2.037 176.782 174.700 0.074 0.000 1.037 263 T CA 1.258 63.403 62.100 0.074 0.000 1.144 263 T CB -0.163 68.732 68.868 0.045 0.000 0.864 263 T HN 0.297 nan 8.240 nan 0.000 0.444 264 R N 0.294 120.831 120.500 0.062 0.000 2.092 264 R HA -0.014 4.326 4.340 0.000 0.000 0.231 264 R C 2.519 178.867 176.300 0.080 0.000 1.119 264 R CA 0.834 56.968 56.100 0.057 0.000 0.970 264 R CB -0.652 29.671 30.300 0.037 0.000 0.864 264 R HN 0.241 nan 8.270 nan 0.000 0.440 265 V N 1.842 121.815 119.914 0.098 0.000 2.255 265 V HA -0.292 3.829 4.120 0.000 0.000 0.247 265 V C 1.758 177.951 176.094 0.166 0.000 1.051 265 V CA 1.894 64.263 62.300 0.115 0.000 1.018 265 V CB -0.594 31.300 31.823 0.118 0.000 0.641 265 V HN 0.326 nan 8.190 nan 0.000 0.445 266 N N 0.417 119.226 118.700 0.182 0.000 2.021 266 N HA -0.225 4.516 4.740 0.000 0.000 0.198 266 N C 1.688 177.283 175.510 0.143 0.000 1.041 266 N CA 2.050 55.207 53.050 0.179 0.000 0.862 266 N CB -0.695 37.879 38.487 0.144 0.000 1.048 266 N HN 0.620 nan 8.380 nan 0.000 0.427 267 D N 0.084 120.548 120.400 0.107 0.000 2.123 267 D HA -0.133 4.507 4.640 0.000 0.000 0.196 267 D C 2.022 178.377 176.300 0.090 0.000 0.992 267 D CA 1.053 55.105 54.000 0.086 0.000 0.833 267 D CB -0.010 40.827 40.800 0.062 0.000 0.954 267 D HN 0.025 nan 8.370 nan 0.000 0.455 268 R N -0.116 120.439 120.500 0.091 0.000 2.083 268 R HA -0.088 4.252 4.340 0.000 0.000 0.237 268 R C 2.463 178.819 176.300 0.093 0.000 1.137 268 R CA 1.508 57.662 56.100 0.089 0.000 0.951 268 R CB -0.899 29.446 30.300 0.075 0.000 0.851 268 R HN 0.289 nan 8.270 nan 0.000 0.434 269 V N -0.430 119.537 119.914 0.088 0.000 2.548 269 V HA -0.006 4.115 4.120 0.000 0.000 0.249 269 V C 1.923 178.100 176.094 0.139 0.000 1.055 269 V CA 1.824 64.149 62.300 0.041 0.000 1.065 269 V CB -0.530 31.421 31.823 0.212 0.000 0.681 269 V HN 0.345 nan 8.190 nan 0.000 0.462 270 A N 0.521 123.464 122.820 0.205 0.000 1.908 270 A HA -0.226 4.094 4.320 0.000 0.000 0.218 270 A C 2.385 180.079 177.584 0.182 0.000 1.181 270 A CA 2.057 54.239 52.037 0.243 0.000 0.627 270 A CB -0.750 18.339 19.000 0.149 0.000 0.818 270 A HN 0.598 nan 8.150 nan 0.000 0.445 271 R N -1.328 119.226 120.500 0.091 0.000 2.159 271 R HA -0.147 4.193 4.340 0.000 0.000 0.237 271 R C 1.966 178.204 176.300 -0.104 0.000 1.131 271 R CA 1.435 57.541 56.100 0.010 0.000 0.982 271 R CB -0.447 29.849 30.300 -0.006 0.000 0.868 271 R HN 0.734 nan 8.270 nan 0.000 0.453 272 H N -1.128 117.714 119.070 -0.380 0.000 2.462 272 H HA -0.033 4.523 4.556 0.000 0.000 0.292 272 H C 0.577 175.528 175.328 -0.628 0.000 1.049 272 H CA 0.506 56.087 56.048 -0.779 0.000 1.334 272 H CB 0.085 28.781 29.762 -1.777 0.000 1.404 272 H HN 0.014 nan 8.280 nan 0.000 0.544 288 I N 1.581 122.178 120.570 0.045 0.000 2.722 288 I HA 0.666 4.836 4.170 0.000 0.000 0.292 288 I C -2.641 173.539 176.117 0.105 0.000 1.267 288 I CA -1.842 59.526 61.300 0.113 0.000 1.036 288 I CB 2.246 40.284 38.000 0.062 0.000 1.281 288 I HN 0.570 nan 8.210 nan 0.000 0.423 289 P HA 0.289 nan 4.420 nan 0.000 0.272 289 P C -1.029 176.331 177.300 0.101 0.000 1.240 289 P CA -0.424 62.712 63.100 0.060 0.000 0.791 289 P CB 0.381 32.163 31.700 0.135 0.000 0.978 290 C N -1.041 118.323 119.300 0.106 0.000 2.871 290 C HA 0.860 5.320 4.460 0.000 0.000 0.351 290 C C -0.674 174.397 174.990 0.135 0.000 1.338 290 C CA -0.808 58.276 59.018 0.109 0.000 1.686 290 C CB 1.004 28.795 27.740 0.085 0.000 2.135 290 C HN 0.326 nan 8.230 nan 0.000 0.476 291 V N 1.349 121.333 119.914 0.117 0.000 2.569 291 V HA 0.515 4.635 4.120 0.000 0.000 0.301 291 V C -0.499 175.662 176.094 0.111 0.000 1.044 291 V CA -0.285 62.091 62.300 0.127 0.000 0.874 291 V CB 1.388 33.278 31.823 0.112 0.000 1.002 291 V HN 0.843 nan 8.190 nan 0.000 0.424 292 V N 3.552 123.558 119.914 0.154 0.000 2.350 292 V HA 0.570 4.690 4.120 0.000 0.000 0.276 292 V C 0.303 176.524 176.094 0.212 0.000 1.028 292 V CA -0.038 62.352 62.300 0.149 0.000 0.860 292 V CB 1.622 33.509 31.823 0.108 0.000 0.990 292 V HN 0.889 nan 8.190 nan 0.000 0.453 293 S N 5.054 120.844 115.700 0.149 0.000 2.519 293 S HA 0.668 5.138 4.470 0.000 0.000 0.309 293 S C -0.088 174.600 174.600 0.147 0.000 1.100 293 S CA -0.622 57.666 58.200 0.147 0.000 1.059 293 S CB 1.245 64.506 63.200 0.102 0.000 1.008 293 S HN 0.647 nan 8.310 nan 0.000 0.478 294 M N 4.820 124.532 119.600 0.186 0.000 2.496 294 M HA 0.420 4.901 4.480 0.000 0.000 0.330 294 M C -0.433 175.980 176.300 0.188 0.000 1.133 294 M CA 0.048 55.457 55.300 0.181 0.000 0.964 294 M CB 0.412 33.148 32.600 0.225 0.000 1.401 294 M HN 0.510 nan 8.290 nan 0.000 0.520 295 L N 0.373 121.705 121.223 0.182 0.000 2.483 295 L HA 0.096 4.436 4.340 0.000 0.000 0.276 295 L C 1.272 178.245 176.870 0.172 0.000 1.213 295 L CA 0.391 55.374 54.840 0.238 0.000 0.843 295 L CB 0.440 42.646 42.059 0.244 0.000 1.107 295 L HN 0.420 nan 8.230 nan 0.000 0.487 296 T N -2.475 112.178 114.554 0.164 0.000 3.044 296 T HA 0.255 4.605 4.350 0.000 0.000 0.260 296 T C 0.396 174.995 174.700 -0.169 0.000 1.019 296 T CA -0.303 61.805 62.100 0.014 0.000 0.921 296 T CB 0.394 69.288 68.868 0.044 0.000 1.053 296 T HN 0.425 nan 8.240 nan 0.000 0.533 297 K N 0.905 121.065 120.400 -0.401 0.000 2.469 297 K HA 0.473 4.793 4.320 0.000 0.000 0.268 297 K C -1.034 175.410 176.600 -0.259 0.000 1.027 297 K CA -0.691 55.288 56.287 -0.513 0.000 0.893 297 K CB 1.930 33.784 32.500 -1.077 0.000 1.460 297 K HN 0.174 nan 8.250 nan 0.000 0.449 298 E N 0.864 120.992 120.200 -0.119 0.000 2.343 298 E HA 0.240 4.590 4.350 0.000 0.000 0.269 298 E C -0.799 175.823 176.600 0.038 0.000 1.047 298 E CA -0.600 55.781 56.400 -0.032 0.000 0.874 298 E CB 0.836 30.555 29.700 0.031 0.000 1.033 298 E HN 0.143 nan 8.360 nan 0.000 0.409 299 L N 3.882 125.044 121.223 -0.103 0.000 2.319 299 L HA 0.366 4.706 4.340 0.000 0.000 0.281 299 L C -1.845 174.734 176.870 -0.486 0.000 1.005 299 L CA -0.375 54.384 54.840 -0.134 0.000 0.828 299 L CB 0.439 42.408 42.059 -0.149 0.000 1.227 299 L HN 0.412 nan 8.230 nan 0.000 0.415 300 Y N 4.266 124.447 120.300 -0.200 0.000 2.446 300 Y HA 0.406 4.957 4.550 0.000 0.000 0.345 300 Y C -0.136 175.618 175.900 -0.243 0.000 0.984 300 Y CA -0.372 57.603 58.100 -0.209 0.000 1.058 300 Y CB 1.655 40.085 38.460 -0.051 0.000 1.220 300 Y HN 0.455 nan 8.280 nan 0.000 0.455 301 F N 1.372 121.417 119.950 0.157 0.000 2.757 301 F HA 0.238 4.766 4.527 0.000 0.000 0.292 301 F C 0.286 176.096 175.800 0.016 0.000 1.204 301 F CA -0.252 57.767 58.000 0.031 0.000 1.417 301 F CB -0.654 38.321 39.000 -0.042 0.000 1.001 301 F HN 0.323 nan 8.300 nan 0.000 0.508 302 S N -2.533 113.276 115.700 0.183 0.000 2.672 302 S HA 0.681 5.151 4.470 0.000 0.000 0.271 302 S C -0.780 173.862 174.600 0.071 0.000 1.171 302 S CA -1.169 57.093 58.200 0.103 0.000 0.817 302 S CB 2.333 65.580 63.200 0.078 0.000 1.150 302 S HN 0.075 nan 8.310 nan 0.000 0.478 303 Q N 0.000 119.823 119.800 0.038 0.000 2.315 303 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 303 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 303 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481