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_B DATA FIRST_RESID 57 DATA SEQUENCE TYQYNMNFEK LGKCIIINNK NFDKVTGMGV RNGTDKDAEA LFKCFRSLGF DATA SEQUENCE DVIVYNDCSC AKMQDLLKKA SEEDHTNAAC FACILLSHGE ENVIYGKDGV DATA SEQUENCE TPIKDLTAHF RGDRCKTLLE KPKLFFIQAC RGXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXIPVE ADFLFAYSTV PXXXXXXXXX XGSWFVQALC 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 0.000 174.489 174.700 -0.351 0.000 1.109 57 T CA 0.000 61.919 62.100 -0.301 0.000 1.349 57 T CB 0.000 68.798 68.868 -0.117 0.000 0.612 58 Y N 1.018 121.303 120.300 -0.026 0.000 2.458 58 Y HA 0.352 4.902 4.550 -0.000 0.000 0.256 58 Y C 1.254 177.119 175.900 -0.059 0.000 1.159 58 Y CA -0.594 57.482 58.100 -0.041 0.000 1.261 58 Y CB 0.693 39.145 38.460 -0.013 0.000 1.119 58 Y HN 0.461 nan 8.280 nan 0.000 0.524 59 Q N -1.377 118.463 119.800 0.067 0.000 2.423 59 Q HA 0.303 4.643 4.340 -0.000 0.000 0.278 59 Q C -1.559 174.446 176.000 0.008 0.000 1.097 59 Q CA -1.288 54.541 55.803 0.044 0.000 0.809 59 Q CB 1.289 30.150 28.738 0.206 0.000 1.391 59 Q HN 0.102 nan 8.270 nan 0.000 0.428 60 Y N 1.538 121.896 120.300 0.097 0.000 2.620 60 Y HA -0.027 4.522 4.550 -0.000 0.000 0.330 60 Y C 0.780 176.755 175.900 0.126 0.000 1.186 60 Y CA 0.304 58.461 58.100 0.095 0.000 1.467 60 Y CB 0.251 38.751 38.460 0.066 0.000 1.262 60 Y HN 0.702 nan 8.280 nan 0.000 0.550 61 N N 3.424 122.313 118.700 0.315 0.000 2.440 61 N HA -0.016 4.724 4.740 -0.000 0.000 0.265 61 N C -0.023 175.724 175.510 0.395 0.000 1.239 61 N CA 0.212 53.426 53.050 0.274 0.000 0.909 61 N CB 0.443 39.065 38.487 0.224 0.000 1.066 61 N HN 0.501 nan 8.380 nan 0.000 0.474 62 M N 1.542 121.314 119.600 0.287 0.000 2.346 62 M HA 0.152 4.632 4.480 -0.000 0.000 0.280 62 M C 0.248 176.717 176.300 0.282 0.000 1.075 62 M CA -0.046 55.444 55.300 0.317 0.000 0.989 62 M CB -1.044 31.678 32.600 0.203 0.000 1.447 62 M HN 0.531 nan 8.290 nan 0.000 0.511 63 N N 1.233 120.002 118.700 0.115 0.000 2.895 63 N HA 0.166 4.905 4.740 -0.000 0.000 0.277 63 N C -1.596 173.751 175.510 -0.270 0.000 1.185 63 N CA 0.274 53.287 53.050 -0.062 0.000 1.106 63 N CB -0.031 38.376 38.487 -0.133 0.000 1.422 63 N HN 0.001 nan 8.380 nan 0.000 0.521 64 F N -0.420 119.544 119.950 0.023 0.000 2.611 64 F HA 0.278 4.805 4.527 -0.000 0.000 0.324 64 F C 1.731 177.539 175.800 0.013 0.000 1.061 64 F CA -0.888 57.126 58.000 0.023 0.000 0.954 64 F CB 1.235 40.255 39.000 0.032 0.000 1.301 64 F HN 0.141 nan 8.300 nan 0.000 0.482 65 E N 0.503 120.827 120.200 0.207 0.000 2.147 65 E HA -0.198 4.151 4.350 -0.000 0.000 0.199 65 E C -0.291 176.367 176.600 0.097 0.000 1.005 65 E CA 1.478 57.947 56.400 0.115 0.000 0.810 65 E CB 0.206 29.965 29.700 0.099 0.000 0.736 65 E HN 0.518 nan 8.360 nan 0.000 0.460 66 K N -1.282 119.189 120.400 0.119 0.000 2.508 66 K HA 0.244 4.563 4.320 -0.000 0.000 0.260 66 K C 0.504 177.117 176.600 0.022 0.000 0.949 66 K CA -0.679 55.640 56.287 0.054 0.000 0.834 66 K CB 1.044 33.567 32.500 0.038 0.000 1.365 66 K HN -0.125 nan 8.250 nan 0.000 0.437 67 L N 0.480 121.657 121.223 -0.076 0.000 2.046 67 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 67 L C 0.716 177.469 176.870 -0.196 0.000 1.077 67 L CA 2.386 57.096 54.840 -0.217 0.000 0.747 67 L CB -0.225 41.529 42.059 -0.509 0.000 0.896 67 L HN 1.146 nan 8.230 nan 0.000 0.432 68 G N -0.844 107.912 108.800 -0.073 0.000 2.343 68 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.465 68 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.465 68 G C -1.182 173.905 174.900 0.313 0.000 1.282 68 G CA -0.648 44.531 45.100 0.131 0.000 0.996 68 G HN 0.023 nan 8.290 nan 0.000 0.521 69 K N -1.155 119.477 120.400 0.387 0.000 2.185 69 K HA 0.552 4.871 4.320 -0.000 0.000 0.271 69 K C -0.645 176.049 176.600 0.157 0.000 1.013 69 K CA -0.253 56.238 56.287 0.339 0.000 0.943 69 K CB 1.227 33.972 32.500 0.408 0.000 0.998 69 K HN 0.805 nan 8.250 nan 0.000 0.468 70 C N 6.956 126.263 119.300 0.011 0.000 2.356 70 C HA 0.464 4.924 4.460 -0.000 0.000 0.324 70 C C -0.676 174.192 174.990 -0.203 0.000 1.167 70 C CA -0.917 57.898 59.018 -0.339 0.000 1.420 70 C CB -0.653 26.802 27.740 -0.477 0.000 2.036 70 C HN 0.616 nan 8.230 nan 0.000 0.435 71 I N 7.214 127.651 120.570 -0.223 0.000 2.325 71 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 71 I C 0.142 176.220 176.117 -0.065 0.000 1.019 71 I CA 0.022 61.324 61.300 0.003 0.000 1.302 71 I CB 1.070 39.155 38.000 0.142 0.000 1.401 71 I HN 0.562 nan 8.210 nan 0.000 0.485 72 I N 7.386 127.964 120.570 0.014 0.000 2.339 72 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 72 I C -0.068 176.119 176.117 0.117 0.000 0.994 72 I CA -0.522 60.771 61.300 -0.011 0.000 1.191 72 I CB 1.727 39.685 38.000 -0.070 0.000 1.343 72 I HN 0.342 nan 8.210 nan 0.000 0.458 73 I N 6.364 126.987 120.570 0.089 0.000 2.330 73 I HA 0.234 4.404 4.170 -0.000 0.000 0.289 73 I C 0.046 176.204 176.117 0.068 0.000 1.001 73 I CA -0.247 61.117 61.300 0.107 0.000 1.193 73 I CB 1.001 39.053 38.000 0.085 0.000 1.345 73 I HN 0.601 nan 8.210 nan 0.000 0.461 74 N N 6.323 125.055 118.700 0.054 0.000 2.621 74 N HA 0.234 4.974 4.740 -0.000 0.000 0.237 74 N C -1.014 174.486 175.510 -0.017 0.000 0.997 74 N CA -0.542 52.519 53.050 0.018 0.000 0.918 74 N CB 0.553 39.042 38.487 0.003 0.000 1.122 74 N HN 0.514 nan 8.380 nan 0.000 0.510 75 N N 3.003 121.692 118.700 -0.019 0.000 2.462 75 N HA 0.081 4.821 4.740 -0.000 0.000 0.242 75 N C 0.495 175.920 175.510 -0.142 0.000 1.010 75 N CA -0.153 52.808 53.050 -0.148 0.000 0.939 75 N CB 1.964 40.382 38.487 -0.116 0.000 1.127 75 N HN 0.613 nan 8.380 nan 0.000 0.509 76 K N 1.757 122.036 120.400 -0.201 0.000 2.225 76 K HA 0.202 4.522 4.320 -0.000 0.000 0.204 76 K C -0.262 176.313 176.600 -0.042 0.000 1.047 76 K CA 0.375 56.627 56.287 -0.057 0.000 0.970 76 K CB 0.405 32.880 32.500 -0.041 0.000 0.939 76 K HN 0.343 nan 8.250 nan 0.000 0.472 77 N N 0.570 119.134 118.700 -0.227 0.000 2.430 77 N HA 0.238 4.978 4.740 -0.000 0.000 0.292 77 N C -1.299 174.004 175.510 -0.344 0.000 1.051 77 N CA -0.153 52.829 53.050 -0.114 0.000 0.917 77 N CB 1.226 39.674 38.487 -0.065 0.000 1.164 77 N HN -0.049 nan 8.380 nan 0.000 0.484 78 F N -0.163 119.815 119.950 0.047 0.000 2.563 78 F HA 0.250 4.776 4.527 -0.001 0.000 0.316 78 F C 0.470 176.295 175.800 0.042 0.000 1.076 78 F CA -1.016 57.020 58.000 0.060 0.000 0.921 78 F CB 1.153 40.199 39.000 0.076 0.000 1.209 78 F HN 0.168 nan 8.300 nan 0.000 0.462 79 D N 2.536 123.063 120.400 0.212 0.000 2.458 79 D HA 0.040 4.680 4.640 -0.000 0.000 0.243 79 D C 1.131 177.503 176.300 0.121 0.000 1.146 79 D CA 0.218 54.296 54.000 0.131 0.000 0.877 79 D CB 0.938 41.804 40.800 0.111 0.000 1.176 79 D HN 0.463 nan 8.370 nan 0.000 0.461 80 K N 1.603 122.050 120.400 0.079 0.000 2.107 80 K HA -0.163 4.157 4.320 -0.000 0.000 0.211 80 K C 1.852 178.479 176.600 0.046 0.000 1.049 80 K CA 1.141 57.460 56.287 0.054 0.000 0.927 80 K CB -0.407 32.116 32.500 0.037 0.000 0.714 80 K HN 0.329 nan 8.250 nan 0.000 0.452 81 V N 1.290 121.237 119.914 0.055 0.000 2.453 81 V HA -0.240 3.880 4.120 -0.000 0.000 0.252 81 V C 2.558 178.687 176.094 0.059 0.000 1.068 81 V CA 2.344 64.675 62.300 0.051 0.000 1.070 81 V CB -1.654 30.203 31.823 0.056 0.000 0.664 81 V HN 0.507 nan 8.190 nan 0.000 0.461 82 T N -2.379 112.225 114.554 0.082 0.000 3.088 82 T HA 0.260 4.610 4.350 -0.000 0.000 0.259 82 T C 1.700 176.394 174.700 -0.009 0.000 1.122 82 T CA 0.897 63.056 62.100 0.099 0.000 1.095 82 T CB 0.139 69.118 68.868 0.186 0.000 0.930 82 T HN 1.212 nan 8.240 nan 0.000 0.508 83 G N 1.601 110.379 108.800 -0.036 0.000 2.155 83 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.257 83 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.257 83 G C 0.007 174.787 174.900 -0.200 0.000 0.983 83 G CA 0.409 45.457 45.100 -0.088 0.000 0.676 83 G HN 0.496 nan 8.290 nan 0.000 0.528 84 M N 0.716 120.149 119.600 -0.279 0.000 2.318 84 M HA 0.611 5.090 4.480 -0.000 0.000 0.347 84 M C 1.030 177.209 176.300 -0.202 0.000 1.175 84 M CA -0.955 54.035 55.300 -0.516 0.000 1.075 84 M CB 0.732 32.734 32.600 -0.996 0.000 1.614 84 M HN 0.251 nan 8.290 nan 0.000 0.456 85 G N 1.416 110.133 108.800 -0.138 0.000 2.535 85 G HA2 0.554 4.514 3.960 -0.000 0.000 0.303 85 G HA3 0.554 4.514 3.960 -0.000 0.000 0.303 85 G C -0.586 174.425 174.900 0.185 0.000 1.237 85 G CA -0.702 44.419 45.100 0.035 0.000 0.986 85 G HN 0.539 nan 8.290 nan 0.000 0.494 86 V N 0.171 120.173 119.914 0.147 0.000 2.673 86 V HA 0.093 4.213 4.120 -0.000 0.000 0.303 86 V C 0.850 177.016 176.094 0.120 0.000 1.046 86 V CA 0.311 62.704 62.300 0.155 0.000 1.126 86 V CB 0.704 32.575 31.823 0.081 0.000 0.934 86 V HN 0.590 nan 8.190 nan 0.000 0.487 87 R N 3.642 124.210 120.500 0.114 0.000 3.171 87 R HA 0.224 4.564 4.340 -0.000 0.000 0.241 87 R C -0.123 176.177 176.300 0.000 0.000 1.421 87 R CA -0.398 55.708 56.100 0.010 0.000 1.444 87 R CB -0.115 30.154 30.300 -0.051 0.000 1.247 87 R HN 0.684 nan 8.270 nan 0.000 0.636 88 N N 0.466 119.164 118.700 -0.003 0.000 2.454 88 N HA 0.009 4.749 4.740 -0.000 0.000 0.254 88 N C 1.255 176.749 175.510 -0.027 0.000 1.228 88 N CA 1.273 54.316 53.050 -0.011 0.000 0.900 88 N CB 1.413 39.893 38.487 -0.013 0.000 1.089 88 N HN 0.753 nan 8.380 nan 0.000 0.449 89 G N 0.679 109.467 108.800 -0.021 0.000 2.241 89 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.244 89 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.244 89 G C 1.068 175.959 174.900 -0.015 0.000 0.998 89 G CA 0.700 45.786 45.100 -0.023 0.000 0.621 89 G HN 0.592 nan 8.290 nan 0.000 0.519 90 T N 0.281 114.827 114.554 -0.014 0.000 2.867 90 T HA -0.021 4.329 4.350 -0.000 0.000 0.268 90 T C 1.998 176.699 174.700 0.002 0.000 1.057 90 T CA 2.181 64.277 62.100 -0.006 0.000 1.136 90 T CB -0.337 68.526 68.868 -0.008 0.000 0.874 90 T HN 0.344 nan 8.240 nan 0.000 0.466 91 D N 0.787 121.187 120.400 0.001 0.000 2.123 91 D HA -0.068 4.572 4.640 -0.000 0.000 0.196 91 D C 2.169 178.480 176.300 0.019 0.000 0.992 91 D CA 0.993 54.996 54.000 0.007 0.000 0.833 91 D CB -0.253 40.549 40.800 0.002 0.000 0.954 91 D HN 0.253 nan 8.370 nan 0.000 0.455 92 K N 1.043 121.451 120.400 0.013 0.000 2.057 92 K HA -0.112 4.207 4.320 -0.000 0.000 0.207 92 K C 1.299 177.911 176.600 0.020 0.000 1.049 92 K CA 1.187 57.484 56.287 0.017 0.000 0.931 92 K CB -0.394 32.112 32.500 0.010 0.000 0.714 92 K HN 0.010 nan 8.250 nan 0.000 0.440 93 D N -0.033 120.377 120.400 0.017 0.000 2.078 93 D HA -0.120 4.519 4.640 -0.000 0.000 0.193 93 D C 1.775 178.087 176.300 0.019 0.000 0.990 93 D CA 1.759 55.770 54.000 0.018 0.000 0.827 93 D CB -0.517 40.297 40.800 0.023 0.000 0.975 93 D HN 0.256 nan 8.370 nan 0.000 0.451 94 A N 1.064 123.899 122.820 0.025 0.000 1.948 94 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 94 A C 2.115 179.762 177.584 0.105 0.000 1.177 94 A CA 1.674 53.733 52.037 0.036 0.000 0.636 94 A CB -0.462 18.552 19.000 0.022 0.000 0.815 94 A HN 0.164 nan 8.150 nan 0.000 0.449 95 E N -0.651 119.618 120.200 0.116 0.000 2.076 95 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 95 E C 2.400 179.043 176.600 0.072 0.000 0.979 95 E CA 0.838 57.361 56.400 0.206 0.000 0.807 95 E CB -0.212 29.576 29.700 0.147 0.000 0.761 95 E HN 0.541 nan 8.360 nan 0.000 0.454 96 A N 1.312 124.138 122.820 0.010 0.000 1.908 96 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 96 A C 2.262 179.812 177.584 -0.058 0.000 1.181 96 A CA 1.141 53.151 52.037 -0.045 0.000 0.627 96 A CB -0.687 18.298 19.000 -0.025 0.000 0.818 96 A HN 0.193 nan 8.150 nan 0.000 0.445 97 L N -1.563 119.651 121.223 -0.015 0.000 2.027 97 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 97 L C 2.578 179.470 176.870 0.037 0.000 1.074 97 L CA 1.712 56.548 54.840 -0.008 0.000 0.745 97 L CB -0.643 41.350 42.059 -0.110 0.000 0.898 97 L HN 0.630 nan 8.230 nan 0.000 0.433 98 F N 0.896 120.812 119.950 -0.055 0.000 2.134 98 F HA -0.168 4.358 4.527 -0.000 0.000 0.299 98 F C 2.338 178.143 175.800 0.009 0.000 1.097 98 F CA 1.382 59.358 58.000 -0.041 0.000 1.264 98 F CB -0.486 38.478 39.000 -0.060 0.000 1.001 98 F HN -0.185 nan 8.300 nan 0.000 0.479 99 K N 0.042 119.847 120.400 -0.991 0.000 2.032 99 K HA -0.219 4.100 4.320 -0.000 0.000 0.209 99 K C 2.476 178.869 176.600 -0.344 0.000 1.048 99 K CA 1.729 57.519 56.287 -0.829 0.000 0.927 99 K CB -0.969 31.186 32.500 -0.576 0.000 0.712 99 K HN 0.528 nan 8.250 nan 0.000 0.441 100 C N 0.272 119.455 119.300 -0.194 0.000 2.413 100 C HA -0.132 4.327 4.460 -0.000 0.000 0.277 100 C C 2.385 177.303 174.990 -0.120 0.000 1.228 100 C CA 0.798 59.739 59.018 -0.128 0.000 1.731 100 C CB -1.044 26.651 27.740 -0.075 0.000 2.042 100 C HN 0.404 nan 8.230 nan 0.000 0.468 101 F N 0.790 120.623 119.950 -0.195 0.000 2.259 101 F HA 0.068 4.595 4.527 -0.000 0.000 0.298 101 F C 2.652 178.465 175.800 0.022 0.000 1.088 101 F CA 1.391 59.310 58.000 -0.134 0.000 1.358 101 F CB -0.669 38.140 39.000 -0.318 0.000 1.040 101 F HN 0.213 nan 8.300 nan 0.000 0.505 102 R N -0.174 120.405 120.500 0.132 0.000 2.091 102 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 102 R C 2.516 178.827 176.300 0.019 0.000 1.136 102 R CA 1.664 57.824 56.100 0.100 0.000 0.959 102 R CB -0.708 29.618 30.300 0.044 0.000 0.856 102 R HN 0.280 nan 8.270 nan 0.000 0.437 103 S N 0.342 116.009 115.700 -0.055 0.000 2.402 103 S HA -0.043 4.426 4.470 -0.000 0.000 0.229 103 S C 2.055 176.600 174.600 -0.092 0.000 1.021 103 S CA 0.651 58.803 58.200 -0.081 0.000 0.974 103 S CB -0.087 63.045 63.200 -0.113 0.000 0.800 103 S HN 0.358 nan 8.310 nan 0.000 0.484 104 L N 0.267 121.413 121.223 -0.128 0.000 2.201 104 L HA 0.144 4.484 4.340 -0.000 0.000 0.212 104 L C 1.963 178.721 176.870 -0.186 0.000 1.105 104 L CA 0.899 55.624 54.840 -0.192 0.000 0.775 104 L CB -0.391 41.443 42.059 -0.374 0.000 0.913 104 L HN 0.638 nan 8.230 nan 0.000 0.440 105 G N -1.778 106.949 108.800 -0.122 0.000 2.183 105 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.168 105 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.168 105 G C 0.086 174.893 174.900 -0.156 0.000 1.008 105 G CA -0.751 44.269 45.100 -0.134 0.000 0.677 105 G HN 0.068 nan 8.290 nan 0.000 0.498 106 F N 1.726 121.648 119.950 -0.047 0.000 2.444 106 F HA 0.416 4.943 4.527 -0.000 0.000 0.331 106 F C 0.556 176.374 175.800 0.031 0.000 1.167 106 F CA -0.017 57.984 58.000 0.002 0.000 1.262 106 F CB 0.666 39.688 39.000 0.036 0.000 1.196 106 F HN -0.079 nan 8.300 nan 0.000 0.583 107 D N 2.211 122.763 120.400 0.254 0.000 2.396 107 D HA 0.245 4.885 4.640 -0.000 0.000 0.225 107 D C -0.590 175.804 176.300 0.156 0.000 1.121 107 D CA 0.003 54.102 54.000 0.165 0.000 0.853 107 D CB 1.269 42.139 40.800 0.117 0.000 1.043 107 D HN 0.023 nan 8.370 nan 0.000 0.500 108 V N 3.661 123.658 119.914 0.139 0.000 2.465 108 V HA 0.329 4.449 4.120 -0.000 0.000 0.279 108 V C 0.434 176.526 176.094 -0.003 0.000 1.045 108 V CA -0.657 61.695 62.300 0.088 0.000 0.938 108 V CB 1.430 33.364 31.823 0.187 0.000 0.986 108 V HN 0.315 nan 8.190 nan 0.000 0.467 109 I N 5.012 125.562 120.570 -0.034 0.000 2.465 109 I HA 0.492 4.662 4.170 -0.000 0.000 0.291 109 I C -0.385 175.622 176.117 -0.185 0.000 1.014 109 I CA -0.717 60.498 61.300 -0.142 0.000 1.093 109 I CB 1.731 39.687 38.000 -0.074 0.000 1.267 109 I HN 0.265 nan 8.210 nan 0.000 0.431 110 V N 6.929 126.644 119.914 -0.331 0.000 2.378 110 V HA 0.403 4.523 4.120 -0.000 0.000 0.288 110 V C -0.769 175.138 176.094 -0.312 0.000 1.016 110 V CA -0.667 61.488 62.300 -0.241 0.000 0.840 110 V CB 1.076 32.751 31.823 -0.247 0.000 0.994 110 V HN 0.450 nan 8.190 nan 0.000 0.431 111 Y N 3.056 123.321 120.300 -0.058 0.000 2.387 111 Y HA 0.593 5.143 4.550 -0.000 0.000 0.336 111 Y C 0.338 176.209 175.900 -0.048 0.000 1.067 111 Y CA -0.675 57.400 58.100 -0.042 0.000 1.114 111 Y CB 1.710 40.162 38.460 -0.013 0.000 1.208 111 Y HN 0.666 nan 8.280 nan 0.000 0.458 112 N N 1.459 120.214 118.700 0.092 0.000 2.249 112 N HA 0.318 5.058 4.740 -0.000 0.000 0.296 112 N C -1.864 173.637 175.510 -0.015 0.000 1.051 112 N CA -0.902 52.156 53.050 0.014 0.000 0.815 112 N CB 1.445 39.915 38.487 -0.027 0.000 1.487 112 N HN 0.479 nan 8.380 nan 0.000 0.475 113 D N -0.038 120.317 120.400 -0.076 0.000 2.697 113 D HA -0.162 4.478 4.640 -0.000 0.000 0.238 113 D C -0.751 175.493 176.300 -0.092 0.000 1.152 113 D CA 0.467 54.379 54.000 -0.146 0.000 0.666 113 D CB -1.301 39.419 40.800 -0.134 0.000 1.037 113 D HN 0.459 nan 8.370 nan 0.000 0.423 114 C N 1.011 120.279 119.300 -0.053 0.000 2.605 114 C HA 0.496 4.956 4.460 -0.000 0.000 0.404 114 C C 1.647 176.630 174.990 -0.010 0.000 1.284 114 C CA -0.497 58.514 59.018 -0.012 0.000 2.199 114 C CB 0.768 28.510 27.740 0.004 0.000 2.647 114 C HN 0.577 nan 8.230 nan 0.000 0.604 115 S N 1.354 117.058 115.700 0.006 0.000 2.617 115 S HA 0.070 4.540 4.470 -0.000 0.000 0.259 115 S C 0.985 175.609 174.600 0.039 0.000 1.301 115 S CA -0.445 57.770 58.200 0.026 0.000 0.984 115 S CB 0.106 63.319 63.200 0.022 0.000 0.954 115 S HN 0.818 nan 8.310 nan 0.000 0.572 116 C N 0.543 119.873 119.300 0.051 0.000 2.446 116 C HA 0.066 4.526 4.460 -0.000 0.000 0.277 116 C C 3.195 178.205 174.990 0.034 0.000 1.275 116 C CA 1.037 60.084 59.018 0.048 0.000 1.727 116 C CB -2.033 25.732 27.740 0.041 0.000 2.010 116 C HN 0.981 nan 8.230 nan 0.000 0.486 117 A N -0.095 122.739 122.820 0.025 0.000 1.933 117 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 117 A C 2.239 179.824 177.584 0.003 0.000 1.175 117 A CA 1.569 53.615 52.037 0.015 0.000 0.628 117 A CB -0.434 18.573 19.000 0.013 0.000 0.814 117 A HN 0.520 nan 8.150 nan 0.000 0.444 118 K N -0.476 119.923 120.400 -0.002 0.000 2.002 118 K HA -0.058 4.261 4.320 -0.000 0.000 0.209 118 K C 2.074 178.642 176.600 -0.054 0.000 1.048 118 K CA 1.729 58.000 56.287 -0.026 0.000 0.930 118 K CB -0.454 32.035 32.500 -0.019 0.000 0.714 118 K HN 0.594 nan 8.250 nan 0.000 0.438 119 M N 0.799 120.385 119.600 -0.024 0.000 2.108 119 M HA -0.229 4.251 4.480 -0.000 0.000 0.261 119 M C 2.186 178.498 176.300 0.021 0.000 1.066 119 M CA 1.577 56.871 55.300 -0.010 0.000 1.107 119 M CB -0.253 32.374 32.600 0.046 0.000 1.356 119 M HN 0.077 nan 8.290 nan 0.000 0.406 120 Q N 0.199 120.020 119.800 0.035 0.000 2.016 120 Q HA -0.198 4.141 4.340 -0.000 0.000 0.200 120 Q C 1.673 177.639 176.000 -0.056 0.000 0.978 120 Q CA 1.963 57.799 55.803 0.055 0.000 0.833 120 Q CB -0.648 28.134 28.738 0.074 0.000 0.895 120 Q HN 0.563 nan 8.270 nan 0.000 0.427 121 D N 0.165 120.528 120.400 -0.062 0.000 2.097 121 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 121 D C 1.937 178.168 176.300 -0.115 0.000 0.989 121 D CA 0.559 54.503 54.000 -0.094 0.000 0.827 121 D CB -0.096 40.673 40.800 -0.053 0.000 0.966 121 D HN 0.028 nan 8.370 nan 0.000 0.456 122 L N 0.438 121.594 121.223 -0.112 0.000 1.976 122 L HA -0.229 4.111 4.340 -0.000 0.000 0.223 122 L C 2.347 179.176 176.870 -0.068 0.000 1.081 122 L CA 1.840 56.591 54.840 -0.148 0.000 0.784 122 L CB -1.051 40.835 42.059 -0.289 0.000 0.896 122 L HN 0.274 nan 8.230 nan 0.000 0.438 123 L N -1.139 120.074 121.223 -0.017 0.000 2.093 123 L HA -0.229 4.110 4.340 -0.000 0.000 0.208 123 L C 2.614 179.356 176.870 -0.214 0.000 1.085 123 L CA 1.427 56.340 54.840 0.122 0.000 0.755 123 L CB -0.592 41.682 42.059 0.358 0.000 0.904 123 L HN 0.338 nan 8.230 nan 0.000 0.435 124 K N 0.573 120.667 120.400 -0.511 0.000 2.057 124 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 124 K C 2.121 178.516 176.600 -0.341 0.000 1.049 124 K CA 1.500 57.365 56.287 -0.704 0.000 0.931 124 K CB 0.074 32.159 32.500 -0.692 0.000 0.714 124 K HN 0.202 nan 8.250 nan 0.000 0.440 125 K N -0.361 119.924 120.400 -0.193 0.000 2.217 125 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 125 K C 1.954 178.537 176.600 -0.028 0.000 1.051 125 K CA 0.867 57.102 56.287 -0.088 0.000 0.952 125 K CB 0.040 32.515 32.500 -0.042 0.000 0.736 125 K HN 0.160 nan 8.250 nan 0.000 0.453 126 A N 1.069 123.896 122.820 0.012 0.000 1.930 126 A HA -0.141 4.178 4.320 -0.000 0.000 0.217 126 A C 2.064 179.716 177.584 0.113 0.000 1.175 126 A CA 1.930 54.063 52.037 0.160 0.000 0.627 126 A CB -0.515 18.701 19.000 0.360 0.000 0.815 126 A HN 0.367 nan 8.150 nan 0.000 0.443 127 S N -0.458 115.067 115.700 -0.292 0.000 2.515 127 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 127 S C 1.220 175.705 174.600 -0.193 0.000 0.987 127 S CA 1.210 59.079 58.200 -0.552 0.000 0.936 127 S CB -0.242 62.326 63.200 -1.054 0.000 0.766 127 S HN 0.650 nan 8.310 nan 0.000 0.528 128 E N 0.587 120.730 120.200 -0.096 0.000 2.474 128 E HA 0.212 4.562 4.350 -0.000 0.000 0.195 128 E C 0.303 176.918 176.600 0.025 0.000 1.039 128 E CA -0.192 56.187 56.400 -0.036 0.000 0.881 128 E CB 0.304 29.971 29.700 -0.056 0.000 0.970 128 E HN 0.661 nan 8.360 nan 0.000 0.486 129 E N 1.164 121.408 120.200 0.074 0.000 2.391 129 E HA -0.009 4.341 4.350 -0.000 0.000 0.255 129 E C -0.390 176.239 176.600 0.048 0.000 1.187 129 E CA -0.125 56.286 56.400 0.019 0.000 0.941 129 E CB 0.532 30.181 29.700 -0.085 0.000 1.010 129 E HN -0.102 nan 8.360 nan 0.000 0.458 130 D N 0.663 121.034 120.400 -0.048 0.000 2.380 130 D HA 0.048 4.688 4.640 -0.000 0.000 0.230 130 D C -0.265 175.989 176.300 -0.077 0.000 1.154 130 D CA 0.074 54.072 54.000 -0.003 0.000 0.859 130 D CB 0.249 41.051 40.800 0.004 0.000 1.045 130 D HN 0.437 nan 8.370 nan 0.000 0.495 131 H N 2.477 121.561 119.070 0.023 0.000 2.519 131 H HA 0.068 4.624 4.556 -0.000 0.000 0.289 131 H C 1.092 176.421 175.328 0.001 0.000 1.040 131 H CA 0.067 56.123 56.048 0.014 0.000 1.165 131 H CB 0.566 30.327 29.762 -0.001 0.000 1.462 131 H HN 0.360 nan 8.280 nan 0.000 0.555 132 T N 1.833 116.460 114.554 0.121 0.000 2.759 132 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 132 T C 1.776 176.605 174.700 0.215 0.000 1.042 132 T CA 1.556 63.743 62.100 0.144 0.000 1.140 132 T CB -0.124 68.819 68.868 0.125 0.000 0.864 132 T HN 0.587 nan 8.240 nan 0.000 0.455 133 N N 1.311 120.114 118.700 0.172 0.000 2.313 133 N HA 0.332 5.072 4.740 -0.000 0.000 0.207 133 N C -0.201 175.429 175.510 0.199 0.000 1.141 133 N CA -0.211 52.988 53.050 0.248 0.000 0.830 133 N CB -0.023 38.551 38.487 0.145 0.000 1.008 133 N HN 0.336 nan 8.380 nan 0.000 0.481 134 A N -0.696 122.120 122.820 -0.007 0.000 2.340 134 A HA 0.818 5.138 4.320 -0.000 0.000 0.331 134 A C 0.910 178.104 177.584 -0.651 0.000 1.140 134 A CA -0.332 51.621 52.037 -0.140 0.000 0.801 134 A CB 1.305 20.313 19.000 0.013 0.000 1.234 134 A HN 0.190 nan 8.150 nan 0.000 0.469 135 A N 0.365 122.916 122.820 -0.449 0.000 1.935 135 A HA 0.338 4.658 4.320 -0.000 0.000 0.214 135 A C 1.172 178.565 177.584 -0.317 0.000 1.178 135 A CA 1.674 53.405 52.037 -0.510 0.000 0.640 135 A CB -0.980 17.987 19.000 -0.056 0.000 0.825 135 A HN 2.087 nan 8.150 nan 0.000 0.447 136 C N -5.346 113.873 119.300 -0.135 0.000 3.276 136 C HA 0.813 5.273 4.460 -0.000 0.000 0.370 136 C C -1.180 173.904 174.990 0.157 0.000 1.624 136 C CA -1.279 57.720 59.018 -0.032 0.000 1.179 136 C CB 0.681 28.434 27.740 0.023 0.000 1.909 136 C HN 0.738 nan 8.230 nan 0.000 0.434 137 F N 1.070 120.989 119.950 -0.052 0.000 2.574 137 F HA 0.774 5.301 4.527 -0.000 0.000 0.313 137 F C -0.415 175.257 175.800 -0.214 0.000 1.130 137 F CA 0.074 58.019 58.000 -0.091 0.000 0.936 137 F CB 1.505 40.325 39.000 -0.299 0.000 1.219 137 F HN 1.268 nan 8.300 nan 0.000 0.445 138 A N 4.278 126.413 122.820 -1.141 0.000 2.386 138 A HA 0.775 5.095 4.320 -0.000 0.000 0.311 138 A C -1.625 175.102 177.584 -1.428 0.000 1.068 138 A CA -0.628 50.744 52.037 -1.108 0.000 0.743 138 A CB 1.292 19.868 19.000 -0.706 0.000 1.258 138 A HN 1.139 nan 8.150 nan 0.000 0.429 139 C N 3.153 121.804 119.300 -1.082 0.000 2.535 139 C HA 0.789 5.249 4.460 -0.000 0.000 0.319 139 C C -1.139 173.724 174.990 -0.211 0.000 1.171 139 C CA -0.580 58.070 59.018 -0.614 0.000 1.394 139 C CB -0.534 26.955 27.740 -0.418 0.000 1.990 139 C HN 0.701 nan 8.230 nan 0.000 0.466 140 I N 6.384 126.866 120.570 -0.146 0.000 2.406 140 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 140 I C -0.607 175.544 176.117 0.056 0.000 0.999 140 I CA -0.377 60.906 61.300 -0.028 0.000 1.124 140 I CB 1.473 39.332 38.000 -0.235 0.000 1.289 140 I HN 0.460 nan 8.210 nan 0.000 0.441 141 L N 7.547 128.851 121.223 0.135 0.000 2.298 141 L HA 0.545 4.885 4.340 -0.000 0.000 0.284 141 L C -0.869 176.058 176.870 0.096 0.000 1.013 141 L CA -0.545 54.373 54.840 0.130 0.000 0.824 141 L CB 1.122 43.287 42.059 0.177 0.000 1.221 141 L HN 0.439 nan 8.230 nan 0.000 0.418 142 L N 3.153 124.422 121.223 0.076 0.000 2.318 142 L HA 0.674 5.014 4.340 -0.000 0.000 0.277 142 L C 0.004 176.918 176.870 0.074 0.000 1.008 142 L CA 0.041 54.914 54.840 0.056 0.000 0.846 142 L CB 1.477 43.560 42.059 0.039 0.000 1.220 142 L HN 0.626 nan 8.230 nan 0.000 0.423 143 S N 0.156 115.898 115.700 0.071 0.000 2.755 143 S HA 0.483 4.953 4.470 -0.000 0.000 0.286 143 S C -1.205 173.397 174.600 0.002 0.000 1.207 143 S CA -0.670 57.622 58.200 0.153 0.000 0.892 143 S CB 1.135 64.507 63.200 0.287 0.000 1.240 143 S HN 0.582 nan 8.310 nan 0.000 0.525 144 H N -0.020 119.096 119.070 0.076 0.000 2.505 144 H HA 0.637 5.193 4.556 -0.000 0.000 0.355 144 H C 0.447 175.875 175.328 0.166 0.000 1.179 144 H CA 0.511 56.486 56.048 -0.121 0.000 1.343 144 H CB 1.102 30.445 29.762 -0.699 0.000 1.501 144 H HN 0.833 nan 8.280 nan 0.000 0.569 145 G N 0.721 109.706 108.800 0.309 0.000 2.698 145 G HA2 0.472 4.432 3.960 -0.000 0.000 0.293 145 G HA3 0.472 4.432 3.960 -0.000 0.000 0.293 145 G C -1.222 173.828 174.900 0.251 0.000 1.437 145 G CA -0.619 44.666 45.100 0.309 0.000 0.852 145 G HN 0.520 nan 8.290 nan 0.000 0.499 146 E N -0.399 119.924 120.200 0.205 0.000 2.433 146 E HA 0.379 4.729 4.350 -0.000 0.000 0.273 146 E C -0.942 175.706 176.600 0.080 0.000 0.950 146 E CA -0.976 55.500 56.400 0.127 0.000 0.796 146 E CB 1.873 31.636 29.700 0.106 0.000 1.330 146 E HN 0.620 nan 8.360 nan 0.000 0.455 147 E N 2.636 122.856 120.200 0.033 0.000 3.131 147 E HA -0.209 4.141 4.350 -0.000 0.000 0.258 147 E C 0.297 176.870 176.600 -0.045 0.000 0.901 147 E CA 0.654 57.041 56.400 -0.021 0.000 0.964 147 E CB -0.348 29.328 29.700 -0.041 0.000 0.903 147 E HN 0.689 nan 8.360 nan 0.000 0.537 148 N N 0.285 118.932 118.700 -0.088 0.000 2.690 148 N HA -0.259 4.481 4.740 -0.000 0.000 0.249 148 N C -1.044 174.431 175.510 -0.058 0.000 1.125 148 N CA 1.388 54.372 53.050 -0.110 0.000 0.794 148 N CB -1.440 36.965 38.487 -0.137 0.000 1.152 148 N HN 0.275 nan 8.380 nan 0.000 0.571 149 V N 0.717 120.627 119.914 -0.008 0.000 2.789 149 V HA 0.698 4.818 4.120 -0.000 0.000 0.311 149 V C -0.049 176.073 176.094 0.047 0.000 1.073 149 V CA -0.900 61.389 62.300 -0.018 0.000 0.921 149 V CB 2.057 33.831 31.823 -0.081 0.000 1.009 149 V HN 0.282 nan 8.190 nan 0.000 0.426 150 I N 3.008 123.604 120.570 0.043 0.000 2.569 150 I HA 0.536 4.706 4.170 -0.000 0.000 0.296 150 I C -1.287 174.890 176.117 0.099 0.000 1.028 150 I CA -0.567 60.809 61.300 0.127 0.000 1.082 150 I CB 1.899 39.993 38.000 0.158 0.000 1.264 150 I HN 0.574 nan 8.210 nan 0.000 0.429 151 Y N 5.053 125.449 120.300 0.159 0.000 2.359 151 Y HA 0.459 5.009 4.550 -0.000 0.000 0.334 151 Y C 0.999 177.080 175.900 0.302 0.000 1.058 151 Y CA 0.287 58.518 58.100 0.220 0.000 1.244 151 Y CB 1.262 39.855 38.460 0.222 0.000 1.187 151 Y HN 0.631 nan 8.280 nan 0.000 0.510 152 G N 2.584 111.588 108.800 0.341 0.000 2.535 152 G HA2 0.086 4.046 3.960 -0.000 0.000 0.282 152 G HA3 0.086 4.046 3.960 -0.000 0.000 0.282 152 G C 0.754 175.878 174.900 0.374 0.000 1.350 152 G CA -0.476 44.785 45.100 0.269 0.000 1.039 152 G HN 0.742 nan 8.290 nan 0.000 0.509 153 K N -1.061 119.423 120.400 0.139 0.000 2.228 153 K HA -0.041 4.278 4.320 -0.000 0.000 0.202 153 K C 1.068 177.795 176.600 0.211 0.000 1.051 153 K CA 1.792 58.117 56.287 0.063 0.000 0.960 153 K CB 0.041 32.471 32.500 -0.116 0.000 0.743 153 K HN 0.449 nan 8.250 nan 0.000 0.458 154 D N -0.815 119.686 120.400 0.169 0.000 2.398 154 D HA 0.191 4.831 4.640 -0.000 0.000 0.210 154 D C 0.783 177.173 176.300 0.149 0.000 1.094 154 D CA 0.272 54.356 54.000 0.140 0.000 0.839 154 D CB 0.968 41.816 40.800 0.080 0.000 0.963 154 D HN 0.345 nan 8.370 nan 0.000 0.506 155 G N -1.025 107.891 108.800 0.193 0.000 2.498 155 G HA2 0.365 4.325 3.960 -0.000 0.000 0.181 155 G HA3 0.365 4.325 3.960 -0.000 0.000 0.181 155 G C -1.928 172.953 174.900 -0.032 0.000 1.169 155 G CA -0.135 45.025 45.100 0.100 0.000 0.992 155 G HN 0.126 nan 8.290 nan 0.000 0.490 156 V N 1.369 121.194 119.914 -0.148 0.000 2.612 156 V HA 0.692 4.811 4.120 -0.000 0.000 0.301 156 V C -0.496 175.515 176.094 -0.137 0.000 1.059 156 V CA 0.074 62.193 62.300 -0.302 0.000 0.886 156 V CB 1.799 33.329 31.823 -0.488 0.000 1.007 156 V HN 1.295 nan 8.190 nan 0.000 0.426 157 T N 4.346 118.849 114.554 -0.085 0.000 2.863 157 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 157 T C -3.061 171.618 174.700 -0.036 0.000 1.009 157 T CA -2.356 59.721 62.100 -0.039 0.000 0.989 157 T CB 2.126 70.999 68.868 0.008 0.000 1.004 157 T HN 0.406 nan 8.240 nan 0.000 0.455 158 P HA 0.290 nan 4.420 nan 0.000 0.271 158 P C 0.852 178.130 177.300 -0.036 0.000 1.226 158 P CA -0.391 62.679 63.100 -0.050 0.000 0.765 158 P CB 0.569 32.229 31.700 -0.066 0.000 0.835 159 I N 2.487 123.040 120.570 -0.029 0.000 2.381 159 I HA -0.305 3.865 4.170 -0.000 0.000 0.255 159 I C 2.372 178.446 176.117 -0.072 0.000 1.140 159 I CA 1.667 62.958 61.300 -0.015 0.000 1.404 159 I CB -0.244 37.756 38.000 -0.001 0.000 1.075 159 I HN 0.459 nan 8.210 nan 0.000 0.433 160 K N 0.579 120.910 120.400 -0.116 0.000 2.103 160 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 160 K C 1.484 178.007 176.600 -0.128 0.000 1.052 160 K CA 1.628 57.823 56.287 -0.154 0.000 0.945 160 K CB -0.014 32.386 32.500 -0.167 0.000 0.722 160 K HN 0.231 nan 8.250 nan 0.000 0.443 161 D N 1.198 121.537 120.400 -0.101 0.000 2.178 161 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 161 D C 1.999 178.240 176.300 -0.098 0.000 0.974 161 D CA 0.786 54.712 54.000 -0.123 0.000 0.841 161 D CB -0.066 40.693 40.800 -0.068 0.000 0.953 161 D HN 0.236 nan 8.370 nan 0.000 0.478 162 L N 0.640 121.880 121.223 0.029 0.000 2.056 162 L HA -0.134 4.205 4.340 -0.000 0.000 0.207 162 L C 2.547 179.581 176.870 0.272 0.000 1.078 162 L CA 1.645 56.597 54.840 0.187 0.000 0.749 162 L CB -0.678 41.485 42.059 0.175 0.000 0.901 162 L HN 0.165 nan 8.230 nan 0.000 0.433 163 T N -3.525 111.076 114.554 0.078 0.000 3.043 163 T HA 0.092 4.441 4.350 -0.000 0.000 0.263 163 T C 1.904 176.773 174.700 0.282 0.000 1.094 163 T CA 0.556 62.730 62.100 0.124 0.000 1.127 163 T CB -0.073 68.624 68.868 -0.285 0.000 0.905 163 T HN 0.244 nan 8.240 nan 0.000 0.490 164 A N 2.015 124.834 122.820 -0.001 0.000 1.978 164 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 164 A C 2.190 179.751 177.584 -0.037 0.000 1.170 164 A CA 1.484 53.473 52.037 -0.080 0.000 0.636 164 A CB -1.086 17.782 19.000 -0.219 0.000 0.810 164 A HN 0.703 nan 8.150 nan 0.000 0.448 165 H N -1.669 117.429 119.070 0.047 0.000 2.457 165 H HA -0.107 4.449 4.556 -0.001 0.000 0.297 165 H C 0.214 175.361 175.328 -0.301 0.000 1.092 165 H CA 1.058 56.991 56.048 -0.192 0.000 1.309 165 H CB -0.278 29.242 29.762 -0.403 0.000 1.382 165 H HN 0.605 nan 8.280 nan 0.000 0.535 166 F N 0.926 121.027 119.950 0.252 0.000 2.980 166 F HA 0.272 4.799 4.527 0.000 0.000 0.299 166 F C 0.947 176.903 175.800 0.259 0.000 1.211 166 F CA -0.224 57.864 58.000 0.146 0.000 1.328 166 F CB 0.194 39.247 39.000 0.088 0.000 1.154 166 F HN -0.242 nan 8.300 nan 0.000 0.528 167 R N -0.427 120.261 120.500 0.313 0.000 2.407 167 R HA 0.359 4.699 4.340 -0.000 0.000 0.303 167 R C 1.594 178.002 176.300 0.180 0.000 0.981 167 R CA -0.150 56.138 56.100 0.314 0.000 0.905 167 R CB 1.319 31.729 30.300 0.182 0.000 1.099 167 R HN 0.488 nan 8.270 nan 0.000 0.459 168 G N 2.800 111.711 108.800 0.185 0.000 2.740 168 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.224 168 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.224 168 G C 0.915 175.861 174.900 0.078 0.000 1.156 168 G CA 1.720 46.889 45.100 0.115 0.000 0.766 168 G HN 0.841 nan 8.290 nan 0.000 0.623 169 D N 0.710 121.153 120.400 0.072 0.000 2.183 169 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 169 D C 2.237 178.557 176.300 0.034 0.000 0.969 169 D CA 1.084 55.112 54.000 0.047 0.000 0.842 169 D CB -0.513 40.310 40.800 0.038 0.000 0.957 169 D HN 0.584 nan 8.370 nan 0.000 0.484 170 R N -0.748 119.773 120.500 0.036 0.000 2.397 170 R HA 0.335 4.675 4.340 -0.000 0.000 0.241 170 R C 0.229 176.523 176.300 -0.010 0.000 0.914 170 R CA -0.181 55.927 56.100 0.013 0.000 1.071 170 R CB -0.200 30.106 30.300 0.009 0.000 1.116 170 R HN 0.105 nan 8.270 nan 0.000 0.524 171 C N 2.721 122.022 119.300 0.003 0.000 3.471 171 C HA 0.303 4.763 4.460 -0.000 0.000 0.191 171 C C 1.209 176.199 174.990 0.000 0.000 1.480 171 C CA -0.773 58.230 59.018 -0.026 0.000 1.281 171 C CB 0.077 27.777 27.740 -0.068 0.000 1.898 171 C HN 0.348 nan 8.230 nan 0.000 0.533 172 K N 0.155 120.566 120.400 0.018 0.000 2.218 172 K HA -0.132 4.187 4.320 -0.000 0.000 0.205 172 K C 1.529 178.152 176.600 0.037 0.000 1.046 172 K CA 1.928 58.235 56.287 0.032 0.000 0.933 172 K CB -0.573 31.948 32.500 0.036 0.000 0.728 172 K HN 0.743 nan 8.250 nan 0.000 0.454 173 T N 1.058 115.637 114.554 0.041 0.000 3.072 173 T HA 0.018 4.367 4.350 -0.000 0.000 0.266 173 T C 1.581 176.300 174.700 0.032 0.000 1.127 173 T CA 0.621 62.761 62.100 0.068 0.000 1.107 173 T CB 0.025 68.972 68.868 0.133 0.000 0.910 173 T HN 0.135 nan 8.240 nan 0.000 0.513 174 L N 0.484 121.688 121.223 -0.033 0.000 2.965 174 L HA 0.420 4.760 4.340 -0.000 0.000 0.254 174 L C 0.018 176.858 176.870 -0.051 0.000 1.220 174 L CA -0.282 54.505 54.840 -0.090 0.000 1.023 174 L CB 0.219 42.158 42.059 -0.199 0.000 1.355 174 L HN 0.189 nan 8.230 nan 0.000 0.545 175 L N 0.845 122.070 121.223 0.004 0.000 2.453 175 L HA 0.011 4.351 4.340 -0.000 0.000 0.272 175 L C 0.791 177.694 176.870 0.055 0.000 1.182 175 L CA 0.482 55.344 54.840 0.037 0.000 0.858 175 L CB 0.366 42.459 42.059 0.057 0.000 1.120 175 L HN 0.309 nan 8.230 nan 0.000 0.474 176 E N 0.732 120.980 120.200 0.080 0.000 2.971 176 E HA -0.249 4.101 4.350 -0.000 0.000 0.278 176 E C -0.699 175.981 176.600 0.133 0.000 1.009 176 E CA 0.790 57.278 56.400 0.146 0.000 0.862 176 E CB -0.821 28.973 29.700 0.157 0.000 1.436 176 E HN 0.479 nan 8.360 nan 0.000 0.434 177 K N 0.615 120.993 120.400 -0.037 0.000 2.324 177 K HA 0.349 4.669 4.320 -0.000 0.000 0.253 177 K C -2.600 173.769 176.600 -0.384 0.000 0.932 177 K CA -2.294 53.860 56.287 -0.222 0.000 0.799 177 K CB 1.729 34.110 32.500 -0.199 0.000 1.154 177 K HN -0.178 nan 8.250 nan 0.000 0.425 178 P HA 0.006 nan 4.420 nan 0.000 0.267 178 P C -1.244 175.846 177.300 -0.349 0.000 1.205 178 P CA 0.007 62.766 63.100 -0.569 0.000 0.765 178 P CB 0.488 31.791 31.700 -0.661 0.000 0.828 179 K N 3.037 123.199 120.400 -0.397 0.000 2.425 179 K HA 0.428 4.748 4.320 -0.000 0.000 0.259 179 K C -0.815 175.496 176.600 -0.481 0.000 0.978 179 K CA -0.802 55.215 56.287 -0.450 0.000 0.883 179 K CB 0.986 33.062 32.500 -0.706 0.000 1.110 179 K HN 0.261 nan 8.250 nan 0.000 0.436 180 L N 4.013 124.894 121.223 -0.569 0.000 2.282 180 L HA 0.492 4.832 4.340 -0.000 0.000 0.288 180 L C -0.923 175.412 176.870 -0.892 0.000 1.033 180 L CA -0.306 54.200 54.840 -0.557 0.000 0.807 180 L CB 0.357 42.289 42.059 -0.212 0.000 1.209 180 L HN 0.477 nan 8.230 nan 0.000 0.423 181 F N 3.962 123.566 119.950 -0.576 0.000 2.496 181 F HA 0.448 4.975 4.527 -0.000 0.000 0.341 181 F C -0.494 175.103 175.800 -0.338 0.000 1.134 181 F CA -0.395 57.395 58.000 -0.350 0.000 0.968 181 F CB 1.053 39.904 39.000 -0.248 0.000 1.205 181 F HN 0.183 nan 8.300 nan 0.000 0.436 182 F N 4.857 124.899 119.950 0.153 0.000 2.332 182 F HA 0.522 5.049 4.527 -0.000 0.000 0.368 182 F C -0.228 175.685 175.800 0.188 0.000 1.110 182 F CA -0.783 57.345 58.000 0.213 0.000 1.087 182 F CB 0.620 39.710 39.000 0.149 0.000 1.235 182 F HN 0.171 nan 8.300 nan 0.000 0.470 183 I N 2.835 123.572 120.570 0.278 0.000 2.354 183 I HA 0.296 4.465 4.170 -0.000 0.000 0.292 183 I C -0.271 175.749 176.117 -0.161 0.000 0.989 183 I CA -0.567 60.780 61.300 0.077 0.000 1.188 183 I CB 1.661 39.701 38.000 0.067 0.000 1.342 183 I HN 0.424 nan 8.210 nan 0.000 0.457 184 Q N 6.427 126.171 119.800 -0.093 0.000 2.700 184 Q HA 0.641 4.981 4.340 -0.000 0.000 0.249 184 Q C -1.315 174.596 176.000 -0.149 0.000 1.033 184 Q CA -0.474 55.244 55.803 -0.142 0.000 0.804 184 Q CB 1.296 30.075 28.738 0.068 0.000 1.164 184 Q HN 0.693 nan 8.270 nan 0.000 0.500 185 A N 2.775 125.426 122.820 -0.283 0.000 2.322 185 A HA 0.378 4.698 4.320 -0.000 0.000 0.327 185 A C 0.763 178.291 177.584 -0.092 0.000 1.394 185 A CA -0.653 51.298 52.037 -0.142 0.000 0.921 185 A CB 0.065 18.999 19.000 -0.109 0.000 1.153 185 A HN 0.924 nan 8.150 nan 0.000 0.523 186 C N 1.407 120.681 119.300 -0.043 0.000 2.455 186 C HA -0.083 4.377 4.460 -0.000 0.000 0.281 186 C C 2.309 177.318 174.990 0.032 0.000 1.237 186 C CA 0.840 59.848 59.018 -0.018 0.000 1.726 186 C CB -0.784 26.937 27.740 -0.032 0.000 2.068 186 C HN 0.835 nan 8.230 nan 0.000 0.466 187 R N 0.922 121.473 120.500 0.084 0.000 2.346 187 R HA 0.277 4.617 4.340 -0.000 0.000 0.225 187 R C 0.466 176.789 176.300 0.038 0.000 0.987 187 R CA 0.494 56.617 56.100 0.038 0.000 1.106 187 R CB -0.392 29.882 30.300 -0.044 0.000 1.090 187 R HN 0.704 nan 8.270 nan 0.000 0.502 214 P HA 0.293 nan 4.420 nan 0.000 0.212 214 P C -0.154 176.954 177.300 -0.319 0.000 1.860 214 P CA -0.345 62.547 63.100 -0.346 0.000 1.135 214 P CB 0.837 32.300 31.700 -0.394 0.000 1.801 215 V N 2.320 122.116 119.914 -0.198 0.000 2.287 215 V HA 0.175 4.295 4.120 -0.000 0.000 0.246 215 V C 0.727 176.793 176.094 -0.047 0.000 1.165 215 V CA 0.487 62.728 62.300 -0.098 0.000 1.088 215 V CB -0.873 30.911 31.823 -0.065 0.000 1.242 215 V HN 0.424 nan 8.190 nan 0.000 0.497 216 E N 1.983 122.178 120.200 -0.008 0.000 2.390 216 E HA 0.688 5.038 4.350 -0.000 0.000 0.277 216 E C -0.431 176.379 176.600 0.349 0.000 0.939 216 E CA -0.862 55.627 56.400 0.149 0.000 0.769 216 E CB 2.693 32.490 29.700 0.163 0.000 1.251 216 E HN 0.557 nan 8.360 nan 0.000 0.450 217 A N 2.040 125.030 122.820 0.284 0.000 2.483 217 A HA 0.111 4.430 4.320 -0.000 0.000 0.238 217 A C 0.123 177.882 177.584 0.293 0.000 1.070 217 A CA 0.786 52.978 52.037 0.258 0.000 0.770 217 A CB -0.001 19.110 19.000 0.185 0.000 1.008 217 A HN 0.833 nan 8.150 nan 0.000 0.497 218 D N -1.034 119.513 120.400 0.245 0.000 2.945 218 D HA -0.172 4.468 4.640 -0.000 0.000 0.225 218 D C -0.627 175.668 176.300 -0.008 0.000 1.158 218 D CA 1.335 55.420 54.000 0.141 0.000 0.805 218 D CB -1.765 39.074 40.800 0.064 0.000 1.098 218 D HN 0.425 nan 8.370 nan 0.000 0.426 219 F N 0.064 120.066 119.950 0.086 0.000 2.425 219 F HA 0.657 5.184 4.527 -0.000 0.000 0.331 219 F C 0.563 176.354 175.800 -0.016 0.000 1.085 219 F CA -0.785 57.233 58.000 0.031 0.000 1.028 219 F CB 1.602 40.688 39.000 0.144 0.000 1.177 219 F HN -0.079 nan 8.300 nan 0.000 0.487 220 L N 3.138 124.345 121.223 -0.026 0.000 2.493 220 L HA 0.573 4.912 4.340 -0.000 0.000 0.265 220 L C -1.976 174.727 176.870 -0.277 0.000 0.954 220 L CA -0.299 54.517 54.840 -0.040 0.000 0.844 220 L CB 1.375 43.407 42.059 -0.045 0.000 1.302 220 L HN 0.446 nan 8.230 nan 0.000 0.405 221 F N 3.923 123.940 119.950 0.112 0.000 2.467 221 F HA 0.719 5.246 4.527 -0.001 0.000 0.336 221 F C 0.366 176.209 175.800 0.071 0.000 1.123 221 F CA -0.565 57.499 58.000 0.108 0.000 0.964 221 F CB 2.176 41.250 39.000 0.123 0.000 1.136 221 F HN 0.506 nan 8.300 nan 0.000 0.447 222 A N 4.208 127.132 122.820 0.174 0.000 2.394 222 A HA 0.465 4.785 4.320 -0.000 0.000 0.333 222 A C -1.659 176.091 177.584 0.277 0.000 1.397 222 A CA -0.454 51.743 52.037 0.267 0.000 0.884 222 A CB -0.258 18.961 19.000 0.366 0.000 1.147 222 A HN 0.737 nan 8.150 nan 0.000 0.505 223 Y N 2.341 122.682 120.300 0.068 0.000 2.323 223 Y HA 0.535 5.085 4.550 -0.000 0.000 0.331 223 Y C 0.544 176.290 175.900 -0.257 0.000 1.092 223 Y CA 0.275 58.344 58.100 -0.051 0.000 1.150 223 Y CB 1.467 39.925 38.460 -0.004 0.000 1.200 223 Y HN 0.617 nan 8.280 nan 0.000 0.472 224 S N 2.509 117.820 115.700 -0.648 0.000 2.538 224 S HA 0.419 4.889 4.470 -0.000 0.000 0.288 224 S C -0.033 174.331 174.600 -0.393 0.000 1.108 224 S CA -0.027 57.813 58.200 -0.601 0.000 0.971 224 S CB 1.367 63.795 63.200 -1.288 0.000 1.041 224 S HN 0.787 nan 8.310 nan 0.000 0.483 225 T N 0.481 114.962 114.554 -0.121 0.000 2.971 225 T HA 0.236 4.585 4.350 -0.000 0.000 0.252 225 T C 0.359 175.067 174.700 0.013 0.000 1.022 225 T CA 0.075 62.157 62.100 -0.030 0.000 0.980 225 T CB -0.273 68.647 68.868 0.086 0.000 1.044 225 T HN 0.502 nan 8.240 nan 0.000 0.501 226 V N 4.704 124.656 119.914 0.063 0.000 2.493 226 V HA 0.212 4.331 4.120 -0.000 0.000 0.292 226 V C -1.868 174.237 176.094 0.018 0.000 1.016 226 V CA -1.200 61.181 62.300 0.134 0.000 1.097 226 V CB -0.230 31.783 31.823 0.316 0.000 0.947 226 V HN 0.337 nan 8.190 nan 0.000 0.479 239 S N -0.532 115.162 115.700 -0.010 0.000 2.572 239 S HA 0.185 4.655 4.470 -0.000 0.000 0.279 239 S C 0.982 175.659 174.600 0.128 0.000 1.341 239 S CA 0.224 58.422 58.200 -0.002 0.000 1.043 239 S CB 0.274 63.514 63.200 0.066 0.000 0.887 239 S HN 0.484 nan 8.310 nan 0.000 0.516 240 W N 3.467 124.763 121.300 -0.007 0.000 2.354 240 W HA -0.040 4.619 4.660 -0.000 0.000 0.315 240 W C 2.067 178.648 176.519 0.103 0.000 1.206 240 W CA 0.313 57.639 57.345 -0.031 0.000 1.290 240 W CB -1.604 27.764 29.460 -0.153 0.000 1.152 240 W HN 0.958 nan 8.180 nan 0.000 0.489 241 F N 0.870 120.984 119.950 0.273 0.000 2.063 241 F HA -0.304 4.223 4.527 -0.000 0.000 0.298 241 F C 2.175 178.063 175.800 0.148 0.000 1.109 241 F CA 2.416 60.534 58.000 0.196 0.000 1.212 241 F CB -0.882 38.217 39.000 0.165 0.000 0.973 241 F HN -0.315 nan 8.300 nan 0.000 0.480 242 V N 0.191 120.170 119.914 0.110 0.000 2.358 242 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 242 V C 2.391 178.448 176.094 -0.062 0.000 1.047 242 V CA 2.248 64.523 62.300 -0.042 0.000 1.035 242 V CB -0.802 31.067 31.823 0.077 0.000 0.658 242 V HN 0.417 nan 8.190 nan 0.000 0.452 243 Q N -0.538 119.282 119.800 0.032 0.000 2.084 243 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 243 Q C 2.400 178.403 176.000 0.006 0.000 0.978 243 Q CA 1.840 57.667 55.803 0.039 0.000 0.844 243 Q CB -0.344 28.461 28.738 0.112 0.000 0.898 243 Q HN 0.686 nan 8.270 nan 0.000 0.426 244 A N 0.579 123.405 122.820 0.009 0.000 1.873 244 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 244 A C 1.980 179.514 177.584 -0.084 0.000 1.186 244 A CA 1.121 53.150 52.037 -0.015 0.000 0.616 244 A CB -0.755 18.260 19.000 0.026 0.000 0.823 244 A HN 0.376 nan 8.150 nan 0.000 0.442 245 L N 0.177 121.272 121.223 -0.213 0.000 1.978 245 L HA -0.241 4.099 4.340 -0.000 0.000 0.218 245 L C 2.553 179.344 176.870 -0.130 0.000 1.075 245 L CA 2.376 57.078 54.840 -0.229 0.000 0.767 245 L CB -1.230 40.577 42.059 -0.421 0.000 0.890 245 L HN 0.485 nan 8.230 nan 0.000 0.434 246 C N -1.161 118.070 119.300 -0.116 0.000 2.398 246 C HA -0.187 4.273 4.460 -0.000 0.000 0.276 246 C C 3.297 178.246 174.990 -0.069 0.000 1.222 246 C CA 1.403 60.370 59.018 -0.086 0.000 1.746 246 C CB -1.159 26.543 27.740 -0.063 0.000 2.039 246 C HN 0.812 nan 8.230 nan 0.000 0.470 247 S N 0.580 116.253 115.700 -0.045 0.000 2.355 247 S HA -0.087 4.383 4.470 -0.000 0.000 0.222 247 S C 1.754 176.349 174.600 -0.008 0.000 1.031 247 S CA 1.579 59.763 58.200 -0.027 0.000 0.993 247 S CB -0.335 62.859 63.200 -0.010 0.000 0.859 247 S HN 0.529 nan 8.310 nan 0.000 0.453 248 I N 0.997 121.575 120.570 0.013 0.000 2.286 248 I HA -0.090 4.080 4.170 -0.000 0.000 0.248 248 I C 2.367 178.526 176.117 0.070 0.000 1.115 248 I CA 0.884 62.229 61.300 0.075 0.000 1.392 248 I CB -1.011 37.025 38.000 0.060 0.000 1.065 248 I HN 0.345 nan 8.210 nan 0.000 0.418 249 L N 1.303 122.524 121.223 -0.004 0.000 2.109 249 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 249 L C 2.619 179.453 176.870 -0.061 0.000 1.086 249 L CA 1.804 56.620 54.840 -0.039 0.000 0.760 249 L CB -0.828 41.136 42.059 -0.159 0.000 0.910 249 L HN 0.396 nan 8.230 nan 0.000 0.437 250 E N -1.249 118.904 120.200 -0.079 0.000 2.358 250 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 250 E C 1.791 178.337 176.600 -0.091 0.000 1.010 250 E CA 1.010 57.355 56.400 -0.091 0.000 0.856 250 E CB -0.103 29.540 29.700 -0.095 0.000 0.795 250 E HN 0.638 nan 8.360 nan 0.000 0.504 251 E N -0.427 119.714 120.200 -0.098 0.000 2.251 251 E HA -0.046 4.303 4.350 -0.000 0.000 0.194 251 E C 1.084 177.471 176.600 -0.354 0.000 0.964 251 E CA 0.285 56.552 56.400 -0.222 0.000 0.868 251 E CB 0.372 29.927 29.700 -0.241 0.000 0.828 251 E HN 0.395 nan 8.360 nan 0.000 0.481 252 H N -1.649 117.425 119.070 0.006 0.000 3.058 252 H HA 0.204 4.760 4.556 -0.000 0.000 0.266 252 H C 1.532 176.897 175.328 0.061 0.000 1.135 252 H CA 0.567 56.634 56.048 0.032 0.000 1.174 252 H CB 1.092 30.874 29.762 0.032 0.000 1.581 252 H HN 0.211 nan 8.280 nan 0.000 0.553 253 G N 1.253 110.133 108.800 0.133 0.000 2.517 253 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.222 253 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.222 253 G C 1.614 176.648 174.900 0.223 0.000 1.109 253 G CA 0.766 45.962 45.100 0.160 0.000 0.746 253 G HN 0.252 nan 8.290 nan 0.000 0.576 254 K N 0.035 120.530 120.400 0.159 0.000 2.353 254 K HA 0.115 4.435 4.320 -0.000 0.000 0.195 254 K C 1.118 177.825 176.600 0.179 0.000 1.031 254 K CA 0.715 57.098 56.287 0.160 0.000 1.079 254 K CB 0.557 33.106 32.500 0.083 0.000 0.857 254 K HN 0.424 nan 8.250 nan 0.000 0.535 255 D N -0.610 119.915 120.400 0.209 0.000 2.498 255 D HA 0.042 4.681 4.640 -0.000 0.000 0.223 255 D C 0.392 176.876 176.300 0.307 0.000 1.125 255 D CA -0.058 54.071 54.000 0.215 0.000 0.835 255 D CB 0.687 41.591 40.800 0.174 0.000 1.086 255 D HN 0.034 nan 8.370 nan 0.000 0.510 256 L N 0.995 122.381 121.223 0.271 0.000 2.330 256 L HA 0.338 4.677 4.340 -0.000 0.000 0.271 256 L C 0.448 177.277 176.870 -0.068 0.000 1.013 256 L CA -0.873 54.063 54.840 0.160 0.000 0.816 256 L CB 2.473 44.563 42.059 0.052 0.000 1.287 256 L HN -0.131 nan 8.230 nan 0.000 0.435 257 E N 0.933 120.938 120.200 -0.325 0.000 2.343 257 E HA 0.084 4.433 4.350 -0.000 0.000 0.269 257 E C 0.748 177.168 176.600 -0.299 0.000 1.047 257 E CA -0.364 55.642 56.400 -0.658 0.000 0.874 257 E CB 1.595 30.925 29.700 -0.618 0.000 1.033 257 E HN 0.495 nan 8.360 nan 0.000 0.409 258 I N 1.532 121.927 120.570 -0.292 0.000 2.194 258 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 258 I C 2.069 178.176 176.117 -0.017 0.000 1.093 258 I CA 1.334 62.573 61.300 -0.101 0.000 1.355 258 I CB -0.568 37.393 38.000 -0.064 0.000 1.046 258 I HN 0.407 nan 8.210 nan 0.000 0.413 259 M N 0.398 119.972 119.600 -0.043 0.000 2.159 259 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 259 M C 2.390 178.692 176.300 0.003 0.000 1.063 259 M CA 1.728 57.029 55.300 0.001 0.000 1.110 259 M CB -1.312 31.284 32.600 -0.007 0.000 1.374 259 M HN 0.468 nan 8.290 nan 0.000 0.411 260 Q N -0.248 119.533 119.800 -0.032 0.000 2.016 260 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 260 Q C 2.122 178.119 176.000 -0.006 0.000 0.978 260 Q CA 1.167 56.954 55.803 -0.026 0.000 0.833 260 Q CB -0.079 28.631 28.738 -0.048 0.000 0.895 260 Q HN 0.420 nan 8.270 nan 0.000 0.427 261 I N 0.873 121.447 120.570 0.008 0.000 2.118 261 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 261 I C 2.312 178.475 176.117 0.077 0.000 1.070 261 I CA 1.637 62.966 61.300 0.049 0.000 1.327 261 I CB -0.998 37.058 38.000 0.093 0.000 1.034 261 I HN 0.278 nan 8.210 nan 0.000 0.405 262 L N -0.029 121.259 121.223 0.110 0.000 2.217 262 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 262 L C 2.581 179.531 176.870 0.134 0.000 1.107 262 L CA 0.928 55.863 54.840 0.158 0.000 0.783 262 L CB -0.822 41.361 42.059 0.207 0.000 0.919 262 L HN 0.239 nan 8.230 nan 0.000 0.442 263 T N -0.517 114.089 114.554 0.088 0.000 2.708 263 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 263 T C 2.075 176.813 174.700 0.063 0.000 1.037 263 T CA 1.317 63.459 62.100 0.071 0.000 1.146 263 T CB -0.118 68.775 68.868 0.041 0.000 0.865 263 T HN 0.214 nan 8.240 nan 0.000 0.435 264 R N 0.373 120.897 120.500 0.040 0.000 2.096 264 R HA -0.043 4.296 4.340 -0.000 0.000 0.235 264 R C 2.463 178.792 176.300 0.048 0.000 1.127 264 R CA 0.866 56.981 56.100 0.026 0.000 0.968 264 R CB -0.796 29.503 30.300 -0.003 0.000 0.861 264 R HN 0.226 nan 8.270 nan 0.000 0.440 265 V N 1.535 121.492 119.914 0.072 0.000 2.233 265 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 265 V C 1.695 177.882 176.094 0.154 0.000 1.050 265 V CA 2.041 64.396 62.300 0.092 0.000 1.010 265 V CB -0.630 31.240 31.823 0.079 0.000 0.637 265 V HN 0.358 nan 8.190 nan 0.000 0.444 266 N N 0.334 119.145 118.700 0.184 0.000 2.096 266 N HA -0.241 4.499 4.740 -0.000 0.000 0.195 266 N C 1.627 177.225 175.510 0.147 0.000 1.017 266 N CA 2.035 55.201 53.050 0.192 0.000 0.870 266 N CB -0.671 37.912 38.487 0.161 0.000 1.024 266 N HN 0.597 nan 8.380 nan 0.000 0.434 267 D N 0.391 120.848 120.400 0.096 0.000 2.092 267 D HA -0.127 4.513 4.640 -0.000 0.000 0.193 267 D C 1.966 178.291 176.300 0.042 0.000 0.994 267 D CA 1.302 55.339 54.000 0.061 0.000 0.828 267 D CB 0.045 40.862 40.800 0.030 0.000 0.963 267 D HN 0.479 nan 8.370 nan 0.000 0.450 268 R N 0.091 120.606 120.500 0.026 0.000 2.161 268 R HA 0.050 4.390 4.340 -0.000 0.000 0.213 268 R C 2.430 178.720 176.300 -0.017 0.000 1.055 268 R CA 1.061 57.132 56.100 -0.048 0.000 0.996 268 R CB -0.769 29.475 30.300 -0.094 0.000 0.901 268 R HN 0.229 nan 8.270 nan 0.000 0.456 269 V N 0.446 120.438 119.914 0.130 0.000 2.626 269 V HA -0.024 4.096 4.120 -0.000 0.000 0.252 269 V C 2.162 178.388 176.094 0.220 0.000 1.067 269 V CA 1.736 64.163 62.300 0.211 0.000 1.081 269 V CB -0.211 31.845 31.823 0.387 0.000 0.686 269 V HN 0.360 nan 8.190 nan 0.000 0.468 270 A N 0.267 123.218 122.820 0.218 0.000 1.929 270 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 270 A C 2.389 180.087 177.584 0.190 0.000 1.176 270 A CA 1.439 53.640 52.037 0.273 0.000 0.628 270 A CB -0.532 18.573 19.000 0.174 0.000 0.816 270 A HN 0.563 nan 8.150 nan 0.000 0.444 271 R N -1.604 118.905 120.500 0.015 0.000 2.148 271 R HA -0.071 4.269 4.340 -0.000 0.000 0.223 271 R C 1.883 178.067 176.300 -0.193 0.000 1.088 271 R CA 1.161 57.214 56.100 -0.078 0.000 0.985 271 R CB -0.400 29.814 30.300 -0.142 0.000 0.880 271 R HN 0.738 nan 8.270 nan 0.000 0.451 272 H N -0.701 118.124 119.070 -0.409 0.000 2.426 272 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 272 H C 0.275 175.224 175.328 -0.633 0.000 1.107 272 H CA 1.081 56.645 56.048 -0.806 0.000 1.298 272 H CB 0.026 28.711 29.762 -1.796 0.000 1.377 272 H HN -0.007 nan 8.280 nan 0.000 0.519 288 I N 0.504 121.152 120.570 0.129 0.000 2.894 288 I HA 0.661 4.831 4.170 -0.000 0.000 0.302 288 I C -2.569 173.644 176.117 0.161 0.000 1.188 288 I CA -2.162 59.249 61.300 0.185 0.000 1.014 288 I CB 2.388 40.468 38.000 0.133 0.000 1.242 288 I HN 0.508 nan 8.210 nan 0.000 0.430 289 P HA 0.362 nan 4.420 nan 0.000 0.293 289 P C -1.281 176.111 177.300 0.153 0.000 1.298 289 P CA -0.375 62.804 63.100 0.132 0.000 0.757 289 P CB 0.434 32.274 31.700 0.233 0.000 1.262 290 C N -3.737 115.661 119.300 0.163 0.000 3.335 290 C HA 0.873 5.332 4.460 -0.000 0.000 0.356 290 C C -1.197 173.899 174.990 0.177 0.000 1.570 290 C CA -0.773 58.333 59.018 0.148 0.000 1.271 290 C CB 1.001 28.809 27.740 0.113 0.000 1.873 290 C HN 0.326 nan 8.230 nan 0.000 0.439 291 V N 0.705 120.707 119.914 0.148 0.000 2.752 291 V HA 0.571 4.691 4.120 -0.000 0.000 0.302 291 V C -0.889 175.289 176.094 0.141 0.000 1.133 291 V CA -0.283 62.115 62.300 0.164 0.000 0.919 291 V CB 1.644 33.559 31.823 0.154 0.000 1.026 291 V HN 0.883 nan 8.190 nan 0.000 0.429 292 V N 3.095 123.121 119.914 0.186 0.000 2.357 292 V HA 0.578 4.698 4.120 -0.000 0.000 0.284 292 V C 0.188 176.419 176.094 0.228 0.000 1.018 292 V CA -0.178 62.228 62.300 0.177 0.000 0.841 292 V CB 1.671 33.582 31.823 0.147 0.000 0.991 292 V HN 0.861 nan 8.190 nan 0.000 0.437 293 S N 4.384 120.183 115.700 0.165 0.000 2.454 293 S HA 0.679 5.149 4.470 -0.000 0.000 0.306 293 S C 0.118 174.818 174.600 0.166 0.000 1.100 293 S CA -0.562 57.734 58.200 0.162 0.000 1.087 293 S CB 1.239 64.508 63.200 0.115 0.000 1.019 293 S HN 0.682 nan 8.310 nan 0.000 0.480 294 M N 4.618 124.341 119.600 0.205 0.000 2.416 294 M HA 0.415 4.894 4.480 -0.000 0.000 0.337 294 M C -0.462 175.959 176.300 0.201 0.000 1.074 294 M CA 0.057 55.479 55.300 0.203 0.000 0.968 294 M CB 0.424 33.186 32.600 0.269 0.000 1.472 294 M HN 0.481 nan 8.290 nan 0.000 0.539 295 L N 0.444 121.782 121.223 0.192 0.000 2.483 295 L HA 0.119 4.459 4.340 -0.000 0.000 0.276 295 L C 1.224 178.200 176.870 0.177 0.000 1.213 295 L CA 0.472 55.457 54.840 0.242 0.000 0.843 295 L CB 0.523 42.729 42.059 0.245 0.000 1.107 295 L HN 0.396 nan 8.230 nan 0.000 0.487 296 T N -2.242 112.417 114.554 0.175 0.000 3.040 296 T HA 0.256 4.605 4.350 -0.000 0.000 0.266 296 T C 0.366 174.962 174.700 -0.173 0.000 1.005 296 T CA -0.324 61.791 62.100 0.026 0.000 0.906 296 T CB 0.391 69.299 68.868 0.066 0.000 1.082 296 T HN 0.495 nan 8.240 nan 0.000 0.531 297 K N 0.692 120.835 120.400 -0.428 0.000 2.466 297 K HA 0.477 4.797 4.320 -0.000 0.000 0.277 297 K C -1.138 175.285 176.600 -0.294 0.000 1.039 297 K CA -0.800 55.175 56.287 -0.521 0.000 0.904 297 K CB 1.677 33.595 32.500 -0.971 0.000 1.506 297 K HN 0.138 nan 8.250 nan 0.000 0.441 298 E N 0.810 120.923 120.200 -0.145 0.000 2.313 298 E HA 0.281 4.631 4.350 -0.000 0.000 0.272 298 E C -0.927 175.689 176.600 0.027 0.000 1.038 298 E CA -0.731 55.643 56.400 -0.044 0.000 0.863 298 E CB 0.910 30.622 29.700 0.021 0.000 1.060 298 E HN 0.138 nan 8.360 nan 0.000 0.402 299 L N 3.760 124.922 121.223 -0.102 0.000 2.316 299 L HA 0.351 4.691 4.340 -0.000 0.000 0.280 299 L C -1.876 174.707 176.870 -0.477 0.000 1.006 299 L CA -0.476 54.292 54.840 -0.119 0.000 0.836 299 L CB 0.341 42.322 42.059 -0.130 0.000 1.221 299 L HN 0.409 nan 8.230 nan 0.000 0.418 300 Y N 4.609 124.823 120.300 -0.142 0.000 2.377 300 Y HA 0.372 4.922 4.550 -0.000 0.000 0.339 300 Y C 0.297 176.100 175.900 -0.162 0.000 1.011 300 Y CA -0.337 57.666 58.100 -0.162 0.000 1.093 300 Y CB 1.435 39.877 38.460 -0.031 0.000 1.201 300 Y HN 0.502 nan 8.280 nan 0.000 0.455 301 F N -0.027 120.019 119.950 0.160 0.000 2.811 301 F HA 0.016 4.543 4.527 -0.000 0.000 0.301 301 F C 1.281 177.102 175.800 0.035 0.000 1.151 301 F CA -0.239 57.791 58.000 0.050 0.000 1.412 301 F CB -0.514 38.484 39.000 -0.003 0.000 1.113 301 F HN 0.379 nan 8.300 nan 0.000 0.579 302 S N -1.026 114.812 115.700 0.229 0.000 2.677 302 S HA 0.739 5.208 4.470 -0.000 0.000 0.290 302 S C -0.245 174.412 174.600 0.095 0.000 1.124 302 S CA -0.725 57.553 58.200 0.131 0.000 1.017 302 S CB 1.394 64.652 63.200 0.097 0.000 1.215 302 S HN 0.082 nan 8.310 nan 0.000 0.524 303 Q N 0.000 119.829 119.800 0.048 0.000 2.315 303 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 303 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 303 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481