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 3dlq_1_R DATA FIRST_RESID 20 DATA SEQUENCE DPSDLLQHVK FQSSNFENIL TWDSGPEGTP DTVYSIEYKT YGERDWVAKK DATA SEQUENCE GcQRITRKSc NLTVETGNLT ELYYARVTAV SAGGRSATKM TDRFSSLQHT DATA SEQUENCE TLKPPDVTcI SKVRSIQMIV HPTPTPIRAX XXXRLTLEDI FHDLFYHLEL DATA SEQUENCE QVXXXXQMHL GGKQREYEFF GLTPDTEFLG TIMILVPTWA KESAPYMcRV DATA SEQUENCE KTLPDRTWT 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.297 176.300 -0.005 0.000 2.045 20 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 20 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 21 P HA -0.077 nan 4.420 nan 0.000 0.217 21 P C 1.592 178.894 177.300 0.003 0.000 1.151 21 P CA 0.830 63.924 63.100 -0.010 0.000 0.828 21 P CB 0.402 32.090 31.700 -0.020 0.000 0.788 22 S N -0.915 114.787 115.700 0.002 0.000 2.507 22 S HA -0.113 4.360 4.470 0.004 0.000 0.235 22 S C 1.440 176.053 174.600 0.021 0.000 0.988 22 S CA 1.015 59.220 58.200 0.008 0.000 0.944 22 S CB -0.954 62.245 63.200 -0.001 0.000 0.762 22 S HN 0.022 nan 8.310 nan 0.000 0.526 23 D N 0.644 121.056 120.400 0.020 0.000 2.323 23 D HA 0.144 4.786 4.640 0.004 0.000 0.209 23 D C 1.524 177.850 176.300 0.042 0.000 0.973 23 D CA 0.505 54.521 54.000 0.027 0.000 0.874 23 D CB 0.153 40.964 40.800 0.018 0.000 0.930 23 D HN 0.407 nan 8.370 nan 0.000 0.521 24 L N -0.611 120.640 121.223 0.047 0.000 2.537 24 L HA 0.258 4.600 4.340 0.004 0.000 0.224 24 L C 0.366 177.310 176.870 0.124 0.000 1.065 24 L CA 0.314 55.200 54.840 0.077 0.000 0.860 24 L CB 0.872 42.964 42.059 0.055 0.000 1.086 24 L HN -0.157 nan 8.230 nan 0.000 0.482 25 L N 0.102 121.379 121.223 0.090 0.000 2.422 25 L HA 0.422 4.765 4.340 0.004 0.000 0.264 25 L C -1.036 175.879 176.870 0.076 0.000 0.984 25 L CA -0.447 54.454 54.840 0.102 0.000 0.819 25 L CB 2.236 44.324 42.059 0.048 0.000 1.330 25 L HN 0.050 nan 8.230 nan 0.000 0.410 26 Q N 1.284 121.150 119.800 0.109 0.000 2.575 26 Q HA 0.373 4.716 4.340 0.004 0.000 0.290 26 Q C -0.832 175.258 176.000 0.150 0.000 0.963 26 Q CA -0.937 54.911 55.803 0.075 0.000 0.783 26 Q CB 1.578 30.369 28.738 0.089 0.000 1.467 26 Q HN 0.622 nan 8.270 nan 0.000 0.402 27 H N -0.839 118.258 119.070 0.046 0.000 2.626 27 H HA -0.107 4.451 4.556 0.003 0.000 0.317 27 H C -0.797 174.566 175.328 0.059 0.000 1.140 27 H CA 0.883 56.954 56.048 0.039 0.000 1.134 27 H CB -1.402 28.371 29.762 0.017 0.000 1.486 27 H HN 0.395 nan 8.280 nan 0.000 0.417 28 V N 1.502 121.486 119.914 0.117 0.000 2.405 28 V HA 0.240 4.363 4.120 0.004 0.000 0.264 28 V C 0.663 176.791 176.094 0.055 0.000 1.048 28 V CA 0.456 62.820 62.300 0.105 0.000 0.966 28 V CB 1.417 33.261 31.823 0.035 0.000 1.015 28 V HN 0.364 nan 8.190 nan 0.000 0.477 29 K N 4.489 124.903 120.400 0.024 0.000 2.578 29 K HA 0.442 4.764 4.320 0.004 0.000 0.269 29 K C -1.566 174.982 176.600 -0.088 0.000 0.941 29 K CA -0.791 55.503 56.287 0.011 0.000 0.847 29 K CB 1.579 34.124 32.500 0.076 0.000 1.397 29 K HN 0.282 nan 8.250 nan 0.000 0.422 30 F N 2.685 122.597 119.950 -0.064 0.000 2.456 30 F HA 0.212 4.742 4.527 0.005 0.000 0.358 30 F C 0.615 176.364 175.800 -0.085 0.000 1.095 30 F CA 0.332 58.218 58.000 -0.191 0.000 1.216 30 F CB 1.217 39.858 39.000 -0.599 0.000 1.125 30 F HN 0.271 nan 8.300 nan 0.000 0.549 31 Q N 2.157 122.018 119.800 0.103 0.000 2.290 31 Q HA 0.433 4.776 4.340 0.004 0.000 0.259 31 Q C -0.670 175.391 176.000 0.103 0.000 0.941 31 Q CA -0.640 55.213 55.803 0.083 0.000 0.912 31 Q CB 1.992 30.743 28.738 0.022 0.000 1.244 31 Q HN 0.559 nan 8.270 nan 0.000 0.441 32 S N 1.617 117.388 115.700 0.119 0.000 2.647 32 S HA 0.562 5.034 4.470 0.004 0.000 0.300 32 S C -1.299 173.324 174.600 0.038 0.000 1.129 32 S CA -0.408 57.864 58.200 0.120 0.000 1.029 32 S CB 1.120 64.485 63.200 0.275 0.000 1.007 32 S HN 0.462 nan 8.310 nan 0.000 0.484 33 S N 4.078 119.787 115.700 0.014 0.000 2.614 33 S HA 0.436 4.909 4.470 0.004 0.000 0.288 33 S C -0.346 174.247 174.600 -0.011 0.000 1.137 33 S CA -0.758 57.432 58.200 -0.016 0.000 0.992 33 S CB 1.182 64.386 63.200 0.007 0.000 1.026 33 S HN 0.859 nan 8.310 nan 0.000 0.486 34 N N 1.547 120.215 118.700 -0.054 0.000 2.701 34 N HA -0.213 4.530 4.740 0.004 0.000 0.250 34 N C -0.185 175.446 175.510 0.202 0.000 1.046 34 N CA 0.960 54.043 53.050 0.056 0.000 0.733 34 N CB -1.415 37.141 38.487 0.114 0.000 0.973 34 N HN 0.767 nan 8.380 nan 0.000 0.541 35 F N -3.494 116.490 119.950 0.057 0.000 2.840 35 F HA -0.282 4.248 4.527 0.005 0.000 0.310 35 F C 0.752 176.578 175.800 0.044 0.000 0.688 35 F CA 1.052 59.081 58.000 0.048 0.000 1.286 35 F CB -1.478 37.527 39.000 0.007 0.000 1.612 35 F HN 0.184 nan 8.300 nan 0.000 0.335 36 E N 2.109 122.400 120.200 0.151 0.000 2.152 36 E HA 0.347 4.700 4.350 0.004 0.000 0.285 36 E C -0.400 176.252 176.600 0.086 0.000 1.043 36 E CA -0.186 56.273 56.400 0.099 0.000 0.839 36 E CB 0.355 30.096 29.700 0.068 0.000 1.069 36 E HN 0.166 nan 8.360 nan 0.000 0.399 37 N N 5.681 124.427 118.700 0.077 0.000 2.518 37 N HA 0.324 5.067 4.740 0.004 0.000 0.254 37 N C -0.836 174.737 175.510 0.104 0.000 0.979 37 N CA -0.329 52.763 53.050 0.070 0.000 0.930 37 N CB 0.962 39.425 38.487 -0.040 0.000 1.152 37 N HN 0.453 nan 8.380 nan 0.000 0.505 38 I N 2.028 122.660 120.570 0.104 0.000 2.362 38 I HA 0.217 4.389 4.170 0.004 0.000 0.289 38 I C -0.091 176.013 176.117 -0.021 0.000 0.994 38 I CA -1.052 60.274 61.300 0.043 0.000 1.158 38 I CB 1.647 39.646 38.000 -0.003 0.000 1.315 38 I HN 0.175 nan 8.210 nan 0.000 0.451 39 L N 7.796 128.947 121.223 -0.120 0.000 2.410 39 L HA 0.364 4.706 4.340 0.004 0.000 0.273 39 L C 0.328 177.173 176.870 -0.042 0.000 1.152 39 L CA 0.799 55.460 54.840 -0.297 0.000 0.855 39 L CB 0.698 42.579 42.059 -0.297 0.000 1.129 39 L HN 0.778 nan 8.230 nan 0.000 0.463 40 T N 1.548 116.080 114.554 -0.036 0.000 2.906 40 T HA 0.816 5.169 4.350 0.004 0.000 0.295 40 T C -0.946 173.820 174.700 0.109 0.000 1.061 40 T CA -0.650 61.375 62.100 -0.125 0.000 1.000 40 T CB 1.315 70.074 68.868 -0.183 0.000 1.103 40 T HN 0.797 nan 8.240 nan 0.000 0.486 41 W N 0.299 121.496 121.300 -0.171 0.000 3.025 41 W HA 0.826 5.487 4.660 0.002 0.000 0.343 41 W C -1.949 174.477 176.519 -0.154 0.000 1.246 41 W CA -0.779 56.474 57.345 -0.154 0.000 1.178 41 W CB 0.768 30.101 29.460 -0.211 0.000 1.463 41 W HN 0.713 nan 8.180 nan 0.000 0.578 42 D N 0.183 120.643 120.400 0.100 0.000 2.523 42 D HA 0.492 5.135 4.640 0.004 0.000 0.236 42 D C -0.626 175.763 176.300 0.148 0.000 1.094 42 D CA -0.556 53.456 54.000 0.020 0.000 0.942 42 D CB 2.551 43.359 40.800 0.014 0.000 1.447 42 D HN 0.488 nan 8.370 nan 0.000 0.479 43 S N -0.274 115.506 115.700 0.134 0.000 2.580 43 S HA 0.671 5.144 4.470 0.004 0.000 0.274 43 S C 0.741 175.421 174.600 0.134 0.000 1.329 43 S CA -0.585 57.729 58.200 0.191 0.000 1.036 43 S CB 1.326 64.647 63.200 0.202 0.000 0.919 43 S HN 0.456 nan 8.310 nan 0.000 0.515 44 G N 0.936 109.811 108.800 0.125 0.000 2.563 44 G HA2 0.469 4.432 3.960 0.004 0.000 0.283 44 G HA3 0.469 4.432 3.960 0.004 0.000 0.283 44 G C -1.876 173.065 174.900 0.070 0.000 1.309 44 G CA -1.698 43.455 45.100 0.088 0.000 1.022 44 G HN 0.548 nan 8.290 nan 0.000 0.501 45 P HA -0.013 nan 4.420 nan 0.000 0.218 45 P C 1.292 178.613 177.300 0.035 0.000 1.149 45 P CA 0.980 64.104 63.100 0.040 0.000 0.817 45 P CB 0.296 32.016 31.700 0.033 0.000 0.785 46 E N -0.658 119.563 120.200 0.034 0.000 2.511 46 E HA 0.200 4.552 4.350 0.004 0.000 0.196 46 E C 0.827 177.442 176.600 0.026 0.000 1.066 46 E CA 0.236 56.652 56.400 0.026 0.000 0.871 46 E CB -0.125 29.587 29.700 0.020 0.000 0.863 46 E HN 0.207 nan 8.360 nan 0.000 0.520 47 G N -0.413 108.408 108.800 0.036 0.000 2.369 47 G HA2 0.104 4.067 3.960 0.004 0.000 0.295 47 G HA3 0.104 4.067 3.960 0.004 0.000 0.295 47 G C -1.098 173.834 174.900 0.054 0.000 1.298 47 G CA -0.333 44.787 45.100 0.034 0.000 0.940 47 G HN -0.016 nan 8.290 nan 0.000 0.536 48 T N -0.212 114.371 114.554 0.049 0.000 3.087 48 T HA 0.625 4.977 4.350 0.004 0.000 0.351 48 T C -2.156 172.558 174.700 0.023 0.000 1.520 48 T CA 0.070 62.185 62.100 0.026 0.000 1.111 48 T CB 2.154 71.027 68.868 0.008 0.000 1.353 48 T HN 0.442 nan 8.240 nan 0.000 0.481 49 P HA 0.038 nan 4.420 nan 0.000 0.228 49 P C 0.265 177.569 177.300 0.006 0.000 1.151 49 P CA 0.871 63.983 63.100 0.021 0.000 0.770 49 P CB -0.113 31.597 31.700 0.015 0.000 0.786 50 D N -0.538 119.856 120.400 -0.011 0.000 3.072 50 D HA 0.091 4.734 4.640 0.004 0.000 0.250 50 D C -0.440 175.821 176.300 -0.064 0.000 1.304 50 D CA -0.469 53.515 54.000 -0.028 0.000 0.861 50 D CB -0.726 40.059 40.800 -0.025 0.000 1.062 50 D HN -0.091 nan 8.370 nan 0.000 0.481 51 T N -0.270 114.230 114.554 -0.091 0.000 2.829 51 T HA 0.561 4.914 4.350 0.004 0.000 0.280 51 T C 0.049 174.532 174.700 -0.362 0.000 0.999 51 T CA -0.797 61.169 62.100 -0.223 0.000 0.983 51 T CB 2.125 70.853 68.868 -0.233 0.000 0.968 51 T HN 0.193 nan 8.240 nan 0.000 0.446 52 V N 0.512 120.157 119.914 -0.449 0.000 2.864 52 V HA 0.829 4.952 4.120 0.004 0.000 0.314 52 V C -1.840 173.911 176.094 -0.571 0.000 1.073 52 V CA -1.157 60.904 62.300 -0.399 0.000 0.956 52 V CB 1.402 33.140 31.823 -0.142 0.000 1.023 52 V HN 0.814 nan 8.190 nan 0.000 0.435 53 Y N 0.581 120.916 120.300 0.058 0.000 2.446 53 Y HA 0.803 5.354 4.550 0.003 0.000 0.345 53 Y C 0.388 176.257 175.900 -0.052 0.000 0.984 53 Y CA -0.646 57.442 58.100 -0.020 0.000 1.058 53 Y CB 2.575 41.066 38.460 0.052 0.000 1.220 53 Y HN 0.749 nan 8.280 nan 0.000 0.455 54 S N 2.963 118.667 115.700 0.007 0.000 2.557 54 S HA 0.640 5.112 4.470 0.004 0.000 0.291 54 S C -1.227 173.316 174.600 -0.096 0.000 1.116 54 S CA -0.481 57.705 58.200 -0.024 0.000 0.992 54 S CB 0.988 64.169 63.200 -0.032 0.000 1.028 54 S HN 0.355 nan 8.310 nan 0.000 0.484 55 I N 2.861 123.403 120.570 -0.045 0.000 2.412 55 I HA 0.474 4.647 4.170 0.004 0.000 0.296 55 I C 0.188 176.341 176.117 0.061 0.000 0.987 55 I CA -0.309 60.963 61.300 -0.047 0.000 1.180 55 I CB 1.475 39.475 38.000 -0.000 0.000 1.340 55 I HN 0.627 nan 8.210 nan 0.000 0.455 56 E N 4.839 125.096 120.200 0.095 0.000 2.369 56 E HA 0.654 5.007 4.350 0.004 0.000 0.270 56 E C -1.683 175.194 176.600 0.461 0.000 0.909 56 E CA -0.800 55.719 56.400 0.199 0.000 0.775 56 E CB 2.827 32.603 29.700 0.127 0.000 1.270 56 E HN 0.488 nan 8.360 nan 0.000 0.445 57 Y N -0.973 119.595 120.300 0.446 0.000 2.615 57 Y HA 0.698 5.250 4.550 0.004 0.000 0.341 57 Y C -1.091 174.952 175.900 0.239 0.000 1.089 57 Y CA -1.228 57.131 58.100 0.431 0.000 1.049 57 Y CB 1.394 40.034 38.460 0.300 0.000 1.296 57 Y HN 0.506 nan 8.280 nan 0.000 0.470 58 K N -0.468 120.039 120.400 0.178 0.000 2.555 58 K HA 0.670 4.993 4.320 0.004 0.000 0.279 58 K C -1.687 175.033 176.600 0.199 0.000 0.986 58 K CA -0.946 55.287 56.287 -0.090 0.000 0.880 58 K CB 1.989 33.967 32.500 -0.869 0.000 1.474 58 K HN 0.650 nan 8.250 nan 0.000 0.433 59 T N 1.928 116.549 114.554 0.112 0.000 2.806 59 T HA 0.094 4.447 4.350 0.004 0.000 0.290 59 T C -0.988 173.733 174.700 0.035 0.000 0.966 59 T CA -0.264 61.843 62.100 0.012 0.000 1.060 59 T CB 0.027 68.858 68.868 -0.062 0.000 0.927 59 T HN 0.429 nan 8.240 nan 0.000 0.485 60 Y N 2.580 122.847 120.300 -0.055 0.000 2.721 60 Y HA 0.327 4.880 4.550 0.005 0.000 0.329 60 Y C 1.291 177.175 175.900 -0.028 0.000 1.211 60 Y CA 0.763 58.896 58.100 0.055 0.000 1.512 60 Y CB -0.389 38.107 38.460 0.060 0.000 1.249 60 Y HN 0.949 nan 8.280 nan 0.000 0.549 61 G N 3.948 112.558 108.800 -0.317 0.000 2.195 61 G HA2 -0.205 3.758 3.960 0.004 0.000 0.224 61 G HA3 -0.205 3.758 3.960 0.004 0.000 0.224 61 G C 0.083 174.875 174.900 -0.180 0.000 0.990 61 G CA 0.112 44.992 45.100 -0.366 0.000 0.639 61 G HN 0.592 nan 8.290 nan 0.000 0.514 62 E N -0.881 119.243 120.200 -0.126 0.000 2.243 62 E HA 0.661 5.014 4.350 0.004 0.000 0.260 62 E C 1.004 177.538 176.600 -0.109 0.000 0.985 62 E CA -1.028 55.312 56.400 -0.100 0.000 0.858 62 E CB 1.150 30.802 29.700 -0.081 0.000 1.210 62 E HN 0.178 nan 8.360 nan 0.000 0.411 63 R N 0.215 120.663 120.500 -0.087 0.000 2.146 63 R HA 0.082 4.424 4.340 0.004 0.000 0.206 63 R C -0.344 175.903 176.300 -0.088 0.000 1.049 63 R CA 0.351 56.410 56.100 -0.069 0.000 1.029 63 R CB 0.289 30.576 30.300 -0.023 0.000 0.949 63 R HN 0.427 nan 8.270 nan 0.000 0.471 64 D N -0.073 120.275 120.400 -0.087 0.000 2.225 64 D HA 0.089 4.731 4.640 0.004 0.000 0.248 64 D C -0.662 175.572 176.300 -0.110 0.000 1.096 64 D CA -0.170 53.810 54.000 -0.035 0.000 0.863 64 D CB 0.743 41.541 40.800 -0.003 0.000 1.156 64 D HN -0.084 nan 8.370 nan 0.000 0.450 65 W N 1.198 122.475 121.300 -0.038 0.000 2.251 65 W HA 0.390 5.053 4.660 0.005 0.000 0.329 65 W C -0.052 176.369 176.519 -0.164 0.000 1.234 65 W CA -0.511 56.785 57.345 -0.081 0.000 1.228 65 W CB 0.837 30.263 29.460 -0.056 0.000 1.135 65 W HN -0.030 nan 8.180 nan 0.000 0.576 66 V N 3.138 122.980 119.914 -0.120 0.000 2.540 66 V HA 0.600 4.722 4.120 0.004 0.000 0.302 66 V C 0.161 176.090 176.094 -0.275 0.000 1.035 66 V CA -1.483 60.633 62.300 -0.307 0.000 0.873 66 V CB 1.000 32.461 31.823 -0.603 0.000 0.992 66 V HN 0.644 nan 8.190 nan 0.000 0.428 67 A N 3.724 126.500 122.820 -0.073 0.000 2.450 67 A HA 0.516 4.838 4.320 0.004 0.000 0.255 67 A C 0.127 177.773 177.584 0.103 0.000 1.096 67 A CA -0.153 51.895 52.037 0.018 0.000 0.778 67 A CB 0.170 19.187 19.000 0.029 0.000 1.031 67 A HN 0.790 nan 8.150 nan 0.000 0.494 68 K N 2.502 123.020 120.400 0.197 0.000 2.284 68 K HA 0.181 4.503 4.320 0.004 0.000 0.287 68 K C 0.069 176.764 176.600 0.159 0.000 1.081 68 K CA 0.038 56.487 56.287 0.270 0.000 0.910 68 K CB 0.291 32.974 32.500 0.306 0.000 1.088 68 K HN 0.583 nan 8.250 nan 0.000 0.478 69 K N 3.075 123.558 120.400 0.139 0.000 2.451 69 K HA 0.172 4.494 4.320 0.004 0.000 0.280 69 K C 0.611 177.265 176.600 0.091 0.000 1.020 69 K CA 1.281 57.626 56.287 0.097 0.000 1.008 69 K CB 0.038 32.588 32.500 0.084 0.000 0.917 69 K HN 0.833 nan 8.250 nan 0.000 0.478 70 G N 2.707 111.555 108.800 0.079 0.000 2.213 70 G HA2 -0.247 3.716 3.960 0.004 0.000 0.236 70 G HA3 -0.247 3.716 3.960 0.004 0.000 0.236 70 G C 0.250 175.206 174.900 0.093 0.000 0.991 70 G CA 0.066 45.211 45.100 0.076 0.000 0.629 70 G HN 0.642 nan 8.290 nan 0.000 0.517 71 c N 2.128 120.793 118.600 0.109 0.000 2.624 71 c HA 0.571 5.143 4.570 0.004 0.000 0.263 71 c C 0.105 174.263 174.090 0.113 0.000 1.587 71 c CA -1.003 55.408 56.329 0.135 0.000 1.718 71 c CB -0.213 42.394 42.510 0.161 0.000 3.050 71 c HN 0.428 nan 8.230 nan 0.000 0.517 72 Q N 0.757 120.611 119.800 0.090 0.000 2.333 72 Q HA 0.396 4.738 4.340 0.004 0.000 0.265 72 Q C 0.198 176.234 176.000 0.060 0.000 0.989 72 Q CA -0.184 55.657 55.803 0.062 0.000 0.842 72 Q CB 1.217 29.982 28.738 0.045 0.000 1.262 72 Q HN 0.517 nan 8.270 nan 0.000 0.451 73 R N 1.002 121.532 120.500 0.049 0.000 3.333 73 R HA -0.198 4.145 4.340 0.004 0.000 0.256 73 R C 0.292 176.633 176.300 0.069 0.000 1.010 73 R CA 0.428 56.548 56.100 0.033 0.000 0.680 73 R CB -2.014 28.289 30.300 0.005 0.000 1.102 73 R HN 0.656 nan 8.270 nan 0.000 0.440 74 I N -3.374 117.282 120.570 0.144 0.000 2.677 74 I HA 0.345 4.517 4.170 0.004 0.000 0.305 74 I C 1.572 177.846 176.117 0.261 0.000 0.988 74 I CA -0.248 61.163 61.300 0.186 0.000 1.260 74 I CB 1.613 39.750 38.000 0.228 0.000 1.410 74 I HN 0.103 nan 8.210 nan 0.000 0.523 75 T N -0.030 114.650 114.554 0.210 0.000 3.022 75 T HA 0.137 4.489 4.350 0.004 0.000 0.250 75 T C 0.869 175.725 174.700 0.260 0.000 1.060 75 T CA -0.315 61.934 62.100 0.249 0.000 1.013 75 T CB -0.208 68.735 68.868 0.125 0.000 0.982 75 T HN 0.811 nan 8.240 nan 0.000 0.508 76 R N 1.412 122.014 120.500 0.169 0.000 2.594 76 R HA 0.342 4.684 4.340 0.004 0.000 0.272 76 R C -0.111 176.118 176.300 -0.118 0.000 1.074 76 R CA -0.492 55.618 56.100 0.018 0.000 1.105 76 R CB 0.399 30.691 30.300 -0.014 0.000 1.008 76 R HN 0.031 nan 8.270 nan 0.000 0.472 77 K N 1.504 121.610 120.400 -0.490 0.000 2.570 77 K HA 0.119 4.441 4.320 0.004 0.000 0.210 77 K C -0.672 174.817 176.600 -1.850 0.000 1.048 77 K CA -0.148 55.320 56.287 -1.364 0.000 1.167 77 K CB 0.549 32.391 32.500 -1.097 0.000 0.892 77 K HN 0.795 nan 8.250 nan 0.000 0.480 78 S N -1.104 113.951 115.700 -1.075 0.000 2.607 78 S HA 0.530 5.003 4.470 0.004 0.000 0.273 78 S C -1.260 173.265 174.600 -0.125 0.000 1.148 78 S CA -0.998 56.790 58.200 -0.687 0.000 0.833 78 S CB 2.144 65.110 63.200 -0.389 0.000 1.130 78 S HN 0.169 nan 8.310 nan 0.000 0.470 79 c N 2.528 121.164 118.600 0.060 0.000 2.705 79 c HA 0.575 5.148 4.570 0.004 0.000 0.369 79 c C -0.924 173.206 174.090 0.067 0.000 1.069 79 c CA -0.536 55.875 56.329 0.138 0.000 1.260 79 c CB 0.317 42.987 42.510 0.266 0.000 1.764 79 c HN 0.980 nan 8.230 nan 0.000 0.469 80 N N 4.521 123.245 118.700 0.040 0.000 2.416 80 N HA 0.258 5.000 4.740 0.004 0.000 0.265 80 N C 0.079 175.600 175.510 0.018 0.000 1.195 80 N CA 0.216 53.280 53.050 0.024 0.000 0.943 80 N CB 0.476 38.972 38.487 0.015 0.000 1.115 80 N HN 0.839 nan 8.380 nan 0.000 0.481 81 L N 3.077 124.312 121.223 0.020 0.000 3.017 81 L HA 0.132 4.474 4.340 0.004 0.000 0.255 81 L C 1.577 178.391 176.870 -0.095 0.000 1.247 81 L CA -0.137 54.674 54.840 -0.047 0.000 1.038 81 L CB 0.058 42.124 42.059 0.012 0.000 1.380 81 L HN 0.457 nan 8.230 nan 0.000 0.548 82 T N 0.115 114.643 114.554 -0.043 0.000 2.607 82 T HA -0.199 4.154 4.350 0.004 0.000 0.267 82 T C 1.983 176.639 174.700 -0.073 0.000 1.049 82 T CA 1.751 63.833 62.100 -0.031 0.000 1.162 82 T CB -0.012 68.861 68.868 0.009 0.000 0.863 82 T HN 0.165 nan 8.240 nan 0.000 0.424 83 V N 1.228 121.098 119.914 -0.074 0.000 2.427 83 V HA -0.105 4.018 4.120 0.004 0.000 0.248 83 V C 2.415 178.427 176.094 -0.136 0.000 1.051 83 V CA 1.610 63.865 62.300 -0.075 0.000 1.048 83 V CB -0.712 31.086 31.823 -0.042 0.000 0.666 83 V HN 0.413 nan 8.190 nan 0.000 0.456 84 E N 0.667 120.722 120.200 -0.242 0.000 2.265 84 E HA -0.128 4.224 4.350 0.004 0.000 0.196 84 E C 1.712 177.992 176.600 -0.533 0.000 0.996 84 E CA 1.466 57.615 56.400 -0.418 0.000 0.832 84 E CB -0.238 28.922 29.700 -0.900 0.000 0.756 84 E HN 0.784 nan 8.360 nan 0.000 0.491 85 T N -3.858 110.355 114.554 -0.569 0.000 3.293 85 T HA 0.366 4.719 4.350 0.004 0.000 0.276 85 T C 1.092 175.602 174.700 -0.316 0.000 1.003 85 T CA -0.095 61.398 62.100 -1.012 0.000 0.916 85 T CB 0.675 69.045 68.868 -0.830 0.000 1.134 85 T HN 0.078 nan 8.240 nan 0.000 0.530 86 G N 1.207 109.939 108.800 -0.112 0.000 3.337 86 G HA2 0.125 4.088 3.960 0.004 0.000 0.246 86 G HA3 0.125 4.088 3.960 0.004 0.000 0.246 86 G C 0.323 175.245 174.900 0.037 0.000 1.131 86 G CA -0.534 44.562 45.100 -0.006 0.000 0.773 86 G HN 0.469 nan 8.290 nan 0.000 0.544 87 N N 1.249 120.046 118.700 0.162 0.000 2.420 87 N HA 0.195 4.938 4.740 0.004 0.000 0.249 87 N C 1.303 176.861 175.510 0.080 0.000 1.033 87 N CA -0.366 52.752 53.050 0.113 0.000 0.944 87 N CB 1.089 39.663 38.487 0.145 0.000 1.113 87 N HN 0.018 nan 8.380 nan 0.000 0.502 88 L N 2.193 123.397 121.223 -0.032 0.000 2.549 88 L HA -0.097 4.246 4.340 0.004 0.000 0.229 88 L C 1.908 178.745 176.870 -0.054 0.000 1.158 88 L CA 1.055 55.846 54.840 -0.082 0.000 0.842 88 L CB -0.397 41.540 42.059 -0.204 0.000 0.952 88 L HN 0.615 nan 8.230 nan 0.000 0.452 89 T N -4.700 109.832 114.554 -0.037 0.000 3.060 89 T HA 0.112 4.465 4.350 0.004 0.000 0.249 89 T C 0.760 175.424 174.700 -0.061 0.000 1.079 89 T CA -0.197 61.880 62.100 -0.038 0.000 1.013 89 T CB 0.249 69.096 68.868 -0.035 0.000 0.975 89 T HN 0.075 nan 8.240 nan 0.000 0.518 90 E N 0.645 120.787 120.200 -0.096 0.000 2.243 90 E HA 0.675 5.028 4.350 0.004 0.000 0.260 90 E C -0.941 175.476 176.600 -0.304 0.000 0.985 90 E CA -0.777 55.471 56.400 -0.253 0.000 0.858 90 E CB 1.772 31.186 29.700 -0.478 0.000 1.210 90 E HN 0.165 nan 8.360 nan 0.000 0.411 91 L N 0.417 121.425 121.223 -0.358 0.000 2.301 91 L HA 0.497 4.840 4.340 0.004 0.000 0.264 91 L C -0.901 175.732 176.870 -0.394 0.000 1.016 91 L CA -0.626 54.066 54.840 -0.247 0.000 0.821 91 L CB 0.953 42.970 42.059 -0.070 0.000 1.346 91 L HN 0.462 nan 8.230 nan 0.000 0.429 92 Y N -0.910 119.404 120.300 0.023 0.000 2.644 92 Y HA 0.659 5.212 4.550 0.004 0.000 0.338 92 Y C -1.224 174.682 175.900 0.011 0.000 1.119 92 Y CA -0.836 57.336 58.100 0.119 0.000 1.060 92 Y CB 1.849 40.425 38.460 0.193 0.000 1.294 92 Y HN 0.285 nan 8.280 nan 0.000 0.472 93 Y N -0.009 120.559 120.300 0.446 0.000 2.545 93 Y HA 0.804 5.356 4.550 0.004 0.000 0.348 93 Y C -0.253 175.993 175.900 0.576 0.000 1.002 93 Y CA -1.162 57.216 58.100 0.463 0.000 1.039 93 Y CB 2.256 40.914 38.460 0.329 0.000 1.271 93 Y HN 0.681 nan 8.280 nan 0.000 0.467 94 A N 2.241 125.501 122.820 0.734 0.000 2.430 94 A HA 0.994 5.316 4.320 0.004 0.000 0.300 94 A C -1.167 176.666 177.584 0.414 0.000 1.124 94 A CA -0.998 51.376 52.037 0.563 0.000 0.766 94 A CB 1.865 20.974 19.000 0.182 0.000 1.328 94 A HN 0.829 nan 8.150 nan 0.000 0.424 95 R N -0.432 120.189 120.500 0.202 0.000 2.740 95 R HA 0.782 5.125 4.340 0.004 0.000 0.273 95 R C -2.097 174.076 176.300 -0.212 0.000 0.998 95 R CA -0.723 55.327 56.100 -0.083 0.000 0.900 95 R CB 1.710 31.803 30.300 -0.345 0.000 1.223 95 R HN 0.381 nan 8.270 nan 0.000 0.466 96 V N 1.431 121.164 119.914 -0.303 0.000 2.487 96 V HA 0.433 4.555 4.120 0.004 0.000 0.298 96 V C -0.585 175.332 176.094 -0.294 0.000 1.028 96 V CA -0.590 61.441 62.300 -0.449 0.000 0.860 96 V CB 2.169 33.503 31.823 -0.815 0.000 0.991 96 V HN 0.881 nan 8.190 nan 0.000 0.427 97 T N 4.576 118.996 114.554 -0.223 0.000 2.772 97 T HA 0.657 5.010 4.350 0.004 0.000 0.288 97 T C 0.059 174.709 174.700 -0.083 0.000 0.994 97 T CA -0.202 61.811 62.100 -0.146 0.000 0.951 97 T CB 1.340 70.121 68.868 -0.145 0.000 0.933 97 T HN 0.884 nan 8.240 nan 0.000 0.447 98 A N 3.379 126.170 122.820 -0.049 0.000 2.301 98 A HA 0.750 5.073 4.320 0.004 0.000 0.312 98 A C -0.406 177.094 177.584 -0.140 0.000 1.182 98 A CA -0.540 51.442 52.037 -0.092 0.000 0.826 98 A CB 0.598 19.624 19.000 0.042 0.000 1.134 98 A HN 0.671 nan 8.150 nan 0.000 0.501 99 V N 2.710 122.500 119.914 -0.207 0.000 2.525 99 V HA 0.471 4.594 4.120 0.004 0.000 0.299 99 V C 0.382 176.384 176.094 -0.152 0.000 1.034 99 V CA -0.333 61.881 62.300 -0.143 0.000 0.863 99 V CB 1.616 33.371 31.823 -0.112 0.000 0.999 99 V HN 1.112 nan 8.190 nan 0.000 0.423 100 S N 3.945 119.582 115.700 -0.105 0.000 2.616 100 S HA 0.621 5.094 4.470 0.004 0.000 0.277 100 S C 1.371 175.933 174.600 -0.064 0.000 1.234 100 S CA 0.120 58.269 58.200 -0.085 0.000 1.028 100 S CB 1.870 65.037 63.200 -0.055 0.000 0.988 100 S HN 1.195 nan 8.310 nan 0.000 0.522 101 A N 2.271 125.059 122.820 -0.053 0.000 2.076 101 A HA 0.106 4.428 4.320 0.004 0.000 0.220 101 A C 1.980 179.545 177.584 -0.032 0.000 1.160 101 A CA 1.575 53.589 52.037 -0.040 0.000 0.653 101 A CB -1.507 17.475 19.000 -0.031 0.000 0.801 101 A HN 1.220 nan 8.150 nan 0.000 0.455 102 G N -2.224 106.558 108.800 -0.030 0.000 2.813 102 G HA2 0.340 4.302 3.960 0.004 0.000 0.209 102 G HA3 0.340 4.302 3.960 0.004 0.000 0.209 102 G C 1.179 176.063 174.900 -0.026 0.000 1.150 102 G CA 0.605 45.691 45.100 -0.024 0.000 0.785 102 G HN 1.635 nan 8.290 nan 0.000 0.535 103 G N -0.581 108.199 108.800 -0.033 0.000 2.176 103 G HA2 -0.267 3.696 3.960 0.004 0.000 0.232 103 G HA3 -0.267 3.696 3.960 0.004 0.000 0.232 103 G C 0.505 175.383 174.900 -0.036 0.000 0.986 103 G CA 0.208 45.287 45.100 -0.035 0.000 0.643 103 G HN 0.691 nan 8.290 nan 0.000 0.522 104 R N 0.775 121.254 120.500 -0.035 0.000 2.590 104 R HA 0.530 4.872 4.340 0.004 0.000 0.274 104 R C -0.059 176.215 176.300 -0.043 0.000 1.061 104 R CA 0.899 56.980 56.100 -0.033 0.000 1.081 104 R CB 0.569 30.854 30.300 -0.025 0.000 0.984 104 R HN 0.264 nan 8.270 nan 0.000 0.448 105 S N 1.285 116.960 115.700 -0.042 0.000 2.564 105 S HA 0.810 5.283 4.470 0.004 0.000 0.274 105 S C -1.919 172.653 174.600 -0.045 0.000 1.124 105 S CA -0.345 57.823 58.200 -0.052 0.000 0.869 105 S CB 1.889 65.053 63.200 -0.059 0.000 1.105 105 S HN 0.782 nan 8.310 nan 0.000 0.472 106 A N 2.134 124.924 122.820 -0.049 0.000 2.547 106 A HA 0.764 5.086 4.320 0.004 0.000 0.297 106 A C -0.856 176.686 177.584 -0.069 0.000 1.056 106 A CA -0.610 51.399 52.037 -0.047 0.000 0.688 106 A CB 1.746 20.733 19.000 -0.022 0.000 1.282 106 A HN 0.652 nan 8.150 nan 0.000 0.400 107 T N 1.289 115.790 114.554 -0.088 0.000 2.841 107 T HA 0.674 5.026 4.350 0.004 0.000 0.283 107 T C -0.537 174.096 174.700 -0.112 0.000 1.000 107 T CA -0.441 61.583 62.100 -0.127 0.000 0.977 107 T CB 1.441 70.206 68.868 -0.171 0.000 0.979 107 T HN 0.720 nan 8.240 nan 0.000 0.446 108 K N 2.668 122.992 120.400 -0.126 0.000 2.501 108 K HA 0.633 4.956 4.320 0.004 0.000 0.252 108 K C -1.133 175.420 176.600 -0.079 0.000 0.934 108 K CA -0.696 55.541 56.287 -0.084 0.000 0.797 108 K CB 2.171 34.637 32.500 -0.057 0.000 1.270 108 K HN 0.590 nan 8.250 nan 0.000 0.431 109 M N 3.154 122.746 119.600 -0.013 0.000 2.478 109 M HA 0.324 4.807 4.480 0.004 0.000 0.327 109 M C -0.077 176.314 176.300 0.151 0.000 1.187 109 M CA -0.398 54.954 55.300 0.086 0.000 1.022 109 M CB 1.501 34.185 32.600 0.139 0.000 1.629 109 M HN 0.892 nan 8.290 nan 0.000 0.461 110 T N 0.079 114.772 114.554 0.232 0.000 2.748 110 T HA 0.192 4.545 4.350 0.004 0.000 0.304 110 T C -0.051 174.851 174.700 0.337 0.000 1.041 110 T CA -0.841 61.403 62.100 0.240 0.000 1.033 110 T CB 0.313 69.343 68.868 0.270 0.000 0.995 110 T HN 0.597 nan 8.240 nan 0.000 0.536 111 D N 0.214 120.764 120.400 0.251 0.000 2.369 111 D HA 0.152 4.794 4.640 0.004 0.000 0.241 111 D C 0.593 176.993 176.300 0.166 0.000 1.271 111 D CA -0.357 53.783 54.000 0.234 0.000 0.942 111 D CB 0.332 41.216 40.800 0.140 0.000 1.129 111 D HN 0.565 nan 8.370 nan 0.000 0.476 112 R N 0.238 120.721 120.500 -0.028 0.000 2.489 112 R HA 0.085 4.428 4.340 0.004 0.000 0.287 112 R C -0.832 175.458 176.300 -0.017 0.000 1.053 112 R CA -0.140 55.674 56.100 -0.476 0.000 1.036 112 R CB 0.136 30.142 30.300 -0.490 0.000 0.966 112 R HN 0.272 nan 8.270 nan 0.000 0.432 113 F N 3.223 123.065 119.950 -0.180 0.000 2.427 113 F HA 0.300 4.830 4.527 0.004 0.000 0.346 113 F C -0.679 175.111 175.800 -0.017 0.000 1.120 113 F CA -0.381 57.633 58.000 0.022 0.000 1.033 113 F CB 1.764 40.641 39.000 -0.206 0.000 1.126 113 F HN 0.376 nan 8.300 nan 0.000 0.462 114 S N 4.074 119.355 115.700 -0.699 0.000 2.667 114 S HA 0.256 4.729 4.470 0.004 0.000 0.304 114 S C 0.825 174.819 174.600 -1.010 0.000 1.135 114 S CA -0.004 57.732 58.200 -0.774 0.000 1.125 114 S CB 0.476 63.307 63.200 -0.614 0.000 0.996 114 S HN 0.888 nan 8.310 nan 0.000 0.474 115 S N 5.513 120.650 115.700 -0.938 0.000 2.370 115 S HA -0.111 4.362 4.470 0.004 0.000 0.226 115 S C 1.776 176.159 174.600 -0.360 0.000 1.033 115 S CA 0.981 58.802 58.200 -0.632 0.000 1.011 115 S CB -0.749 62.406 63.200 -0.074 0.000 0.852 115 S HN 0.721 nan 8.310 nan 0.000 0.457 116 L N 1.039 122.104 121.223 -0.263 0.000 2.042 116 L HA -0.151 4.191 4.340 0.004 0.000 0.210 116 L C 3.230 179.794 176.870 -0.510 0.000 1.076 116 L CA 2.046 56.650 54.840 -0.394 0.000 0.749 116 L CB -0.594 41.055 42.059 -0.684 0.000 0.893 116 L HN 0.486 nan 8.230 nan 0.000 0.432 117 Q N -0.668 118.920 119.800 -0.354 0.000 2.096 117 Q HA -0.164 4.179 4.340 0.004 0.000 0.197 117 Q C 1.994 177.935 176.000 -0.098 0.000 0.964 117 Q CA 1.412 57.154 55.803 -0.101 0.000 0.838 117 Q CB 0.100 28.780 28.738 -0.098 0.000 0.906 117 Q HN 0.643 nan 8.270 nan 0.000 0.444 118 H N -1.145 117.835 119.070 -0.149 0.000 2.525 118 H HA 0.110 4.669 4.556 0.005 0.000 0.275 118 H C 0.384 175.663 175.328 -0.082 0.000 0.984 118 H CA 0.130 56.128 56.048 -0.083 0.000 1.264 118 H CB 0.528 30.264 29.762 -0.044 0.000 1.432 118 H HN 0.034 nan 8.280 nan 0.000 0.549 119 T N 1.439 115.925 114.554 -0.113 0.000 2.901 119 T HA 0.033 4.386 4.350 0.004 0.000 0.301 119 T C 0.246 174.836 174.700 -0.185 0.000 1.012 119 T CA -0.188 61.788 62.100 -0.207 0.000 1.135 119 T CB 0.574 69.071 68.868 -0.618 0.000 0.936 119 T HN 0.126 nan 8.240 nan 0.000 0.539 120 T N 5.869 120.358 114.554 -0.108 0.000 2.897 120 T HA 0.393 4.745 4.350 0.004 0.000 0.294 120 T C 0.077 174.717 174.700 -0.101 0.000 1.004 120 T CA -0.453 61.599 62.100 -0.080 0.000 1.106 120 T CB 0.337 69.186 68.868 -0.031 0.000 0.949 120 T HN 0.408 nan 8.240 nan 0.000 0.520 121 L N 3.358 124.528 121.223 -0.088 0.000 2.276 121 L HA 0.433 4.776 4.340 0.004 0.000 0.286 121 L C 0.607 177.469 176.870 -0.014 0.000 1.061 121 L CA -0.781 54.026 54.840 -0.055 0.000 0.807 121 L CB 0.717 42.729 42.059 -0.079 0.000 1.177 121 L HN 0.450 nan 8.230 nan 0.000 0.429 122 K N 3.411 123.820 120.400 0.015 0.000 2.202 122 K HA 0.297 4.620 4.320 0.004 0.000 0.264 122 K C -2.288 174.342 176.600 0.050 0.000 1.010 122 K CA -1.579 54.727 56.287 0.033 0.000 0.940 122 K CB 0.316 32.843 32.500 0.044 0.000 0.983 122 K HN 0.263 nan 8.250 nan 0.000 0.475 123 P HA -0.016 nan 4.420 nan 0.000 0.265 123 P C -2.411 174.946 177.300 0.095 0.000 1.187 123 P CA -0.756 62.405 63.100 0.102 0.000 0.766 123 P CB -0.100 31.689 31.700 0.148 0.000 0.820 124 P HA 0.095 nan 4.420 nan 0.000 0.274 124 P C -0.681 176.549 177.300 -0.118 0.000 1.231 124 P CA -0.017 63.083 63.100 0.000 0.000 0.790 124 P CB 0.722 32.403 31.700 -0.032 0.000 0.951 125 D N 0.917 121.250 120.400 -0.111 0.000 2.351 125 D HA 0.253 4.895 4.640 0.004 0.000 0.251 125 D C -0.063 176.088 176.300 -0.249 0.000 1.137 125 D CA 0.210 54.090 54.000 -0.200 0.000 0.879 125 D CB 0.938 41.724 40.800 -0.024 0.000 1.181 125 D HN 0.033 nan 8.370 nan 0.000 0.448 126 V N 1.973 121.497 119.914 -0.651 0.000 2.789 126 V HA 0.309 4.432 4.120 0.004 0.000 0.311 126 V C 0.215 176.168 176.094 -0.235 0.000 1.073 126 V CA -0.774 61.213 62.300 -0.521 0.000 0.921 126 V CB 2.410 33.887 31.823 -0.576 0.000 1.009 126 V HN 0.449 nan 8.190 nan 0.000 0.426 127 T N 3.023 117.491 114.554 -0.143 0.000 2.743 127 T HA 0.313 4.665 4.350 0.004 0.000 0.292 127 T C -0.334 174.371 174.700 0.009 0.000 0.972 127 T CA -0.132 61.987 62.100 0.031 0.000 0.967 127 T CB 0.276 69.194 68.868 0.082 0.000 0.926 127 T HN 0.742 nan 8.240 nan 0.000 0.459 128 c N 5.575 124.218 118.600 0.072 0.000 2.264 128 c HA 0.575 5.147 4.570 0.004 0.000 0.324 128 c C 0.402 174.529 174.090 0.061 0.000 1.267 128 c CA -1.102 55.272 56.329 0.074 0.000 1.618 128 c CB -1.248 41.330 42.510 0.114 0.000 2.278 128 c HN 0.774 nan 8.230 nan 0.000 0.499 129 I N 2.704 123.299 120.570 0.041 0.000 2.404 129 I HA 0.278 4.451 4.170 0.004 0.000 0.293 129 I C 0.207 176.344 176.117 0.034 0.000 0.992 129 I CA 0.251 61.572 61.300 0.036 0.000 1.149 129 I CB 1.631 39.645 38.000 0.024 0.000 1.315 129 I HN 0.567 nan 8.210 nan 0.000 0.446 130 S N 6.234 121.960 115.700 0.043 0.000 2.513 130 S HA 0.452 4.925 4.470 0.004 0.000 0.276 130 S C -0.148 174.479 174.600 0.045 0.000 1.254 130 S CA -0.818 57.412 58.200 0.050 0.000 1.053 130 S CB 0.915 64.154 63.200 0.064 0.000 0.958 130 S HN 0.383 nan 8.310 nan 0.000 0.491 131 K N 1.182 121.609 120.400 0.046 0.000 2.331 131 K HA 0.413 4.736 4.320 0.004 0.000 0.238 131 K C 1.126 177.767 176.600 0.069 0.000 1.058 131 K CA -0.910 55.409 56.287 0.054 0.000 0.871 131 K CB 0.451 32.984 32.500 0.055 0.000 1.292 131 K HN 0.307 nan 8.250 nan 0.000 0.470 132 V N 0.809 120.767 119.914 0.073 0.000 2.427 132 V HA -0.127 3.995 4.120 0.004 0.000 0.248 132 V C 0.888 177.038 176.094 0.094 0.000 1.051 132 V CA 1.917 64.265 62.300 0.081 0.000 1.048 132 V CB -0.096 31.771 31.823 0.072 0.000 0.666 132 V HN 0.592 nan 8.190 nan 0.000 0.456 133 R N -0.304 120.253 120.500 0.095 0.000 2.642 133 R HA 0.322 4.664 4.340 0.004 0.000 0.435 133 R C -0.397 175.958 176.300 0.092 0.000 1.046 133 R CA 0.552 56.713 56.100 0.101 0.000 1.103 133 R CB 0.897 31.261 30.300 0.108 0.000 1.425 133 R HN 0.591 nan 8.270 nan 0.000 0.586 134 S N -0.858 114.869 115.700 0.045 0.000 2.588 134 S HA 0.540 5.013 4.470 0.004 0.000 0.269 134 S C -1.071 173.486 174.600 -0.071 0.000 1.157 134 S CA -0.956 57.222 58.200 -0.037 0.000 0.824 134 S CB 1.940 65.121 63.200 -0.031 0.000 1.126 134 S HN -0.070 nan 8.310 nan 0.000 0.464 135 I N 1.655 122.162 120.570 -0.106 0.000 2.436 135 I HA 0.462 4.635 4.170 0.004 0.000 0.289 135 I C -0.047 176.058 176.117 -0.020 0.000 1.010 135 I CA -0.306 60.968 61.300 -0.044 0.000 1.098 135 I CB 1.546 39.513 38.000 -0.054 0.000 1.266 135 I HN 0.904 nan 8.210 nan 0.000 0.434 136 Q N 6.490 126.276 119.800 -0.022 0.000 2.241 136 Q HA 0.650 4.993 4.340 0.004 0.000 0.254 136 Q C -1.331 174.676 176.000 0.012 0.000 0.917 136 Q CA -0.532 55.248 55.803 -0.038 0.000 0.919 136 Q CB 1.628 30.340 28.738 -0.044 0.000 1.237 136 Q HN 0.562 nan 8.270 nan 0.000 0.434 137 M N 4.553 124.166 119.600 0.022 0.000 2.259 137 M HA 0.465 4.948 4.480 0.004 0.000 0.304 137 M C -1.103 175.179 176.300 -0.031 0.000 1.019 137 M CA -0.772 54.544 55.300 0.027 0.000 0.922 137 M CB 1.787 34.450 32.600 0.105 0.000 1.600 137 M HN 0.453 nan 8.290 nan 0.000 0.433 138 I N 4.177 124.664 120.570 -0.138 0.000 2.382 138 I HA 0.379 4.552 4.170 0.004 0.000 0.286 138 I C -0.235 175.585 176.117 -0.496 0.000 1.002 138 I CA -0.808 60.335 61.300 -0.263 0.000 1.135 138 I CB 1.532 39.367 38.000 -0.274 0.000 1.288 138 I HN 0.378 nan 8.210 nan 0.000 0.448 139 V N 6.008 125.654 119.914 -0.447 0.000 2.461 139 V HA 0.221 4.344 4.120 0.004 0.000 0.275 139 V C 0.419 176.187 176.094 -0.544 0.000 1.047 139 V CA -0.571 61.382 62.300 -0.579 0.000 0.955 139 V CB 0.486 31.807 31.823 -0.837 0.000 0.988 139 V HN 0.539 nan 8.190 nan 0.000 0.471 140 H N 4.454 123.407 119.070 -0.195 0.000 2.525 140 H HA 0.337 4.896 4.556 0.004 0.000 0.339 140 H C -2.309 172.981 175.328 -0.064 0.000 1.109 140 H CA -2.249 53.734 56.048 -0.110 0.000 1.352 140 H CB 1.125 30.830 29.762 -0.095 0.000 1.461 140 H HN 0.433 nan 8.280 nan 0.000 0.533 141 P HA -0.007 nan 4.420 nan 0.000 0.267 141 P C -0.222 177.141 177.300 0.104 0.000 1.200 141 P CA 0.120 63.290 63.100 0.117 0.000 0.772 141 P CB 0.459 32.217 31.700 0.096 0.000 0.855 142 T N 4.693 119.316 114.554 0.115 0.000 2.762 142 T HA 0.347 4.700 4.350 0.004 0.000 0.303 142 T C -2.301 172.450 174.700 0.086 0.000 0.977 142 T CA -1.397 60.763 62.100 0.100 0.000 0.961 142 T CB 0.223 69.165 68.868 0.124 0.000 0.944 142 T HN 0.248 nan 8.240 nan 0.000 0.481 143 P HA 0.285 nan 4.420 nan 0.000 0.272 143 P C 0.005 177.342 177.300 0.060 0.000 1.223 143 P CA -0.317 62.810 63.100 0.044 0.000 0.784 143 P CB 0.581 32.296 31.700 0.026 0.000 0.923 144 T N -2.078 112.503 114.554 0.044 0.000 2.887 144 T HA 0.539 4.891 4.350 0.004 0.000 0.292 144 T C -2.297 172.419 174.700 0.026 0.000 1.087 144 T CA -2.158 59.983 62.100 0.068 0.000 1.009 144 T CB 1.562 70.470 68.868 0.067 0.000 1.203 144 T HN 0.150 nan 8.240 nan 0.000 0.518 145 P HA 0.221 nan 4.420 nan 0.000 0.249 145 P C 0.076 177.360 177.300 -0.027 0.000 1.241 145 P CA -0.162 62.948 63.100 0.017 0.000 0.781 145 P CB -0.065 31.660 31.700 0.043 0.000 1.088 146 I N 1.613 122.132 120.570 -0.085 0.000 2.533 146 I HA 0.074 4.247 4.170 0.004 0.000 0.284 146 I C 1.079 177.132 176.117 -0.107 0.000 1.109 146 I CA -0.202 61.007 61.300 -0.151 0.000 1.412 146 I CB -0.063 37.743 38.000 -0.324 0.000 1.396 146 I HN -0.107 nan 8.210 nan 0.000 0.543 147 R N 5.051 125.503 120.500 -0.081 0.000 2.312 147 R HA 0.807 5.149 4.340 0.004 0.000 0.311 147 R C -0.365 175.901 176.300 -0.056 0.000 1.004 147 R CA -0.452 55.615 56.100 -0.054 0.000 0.902 147 R CB 1.747 32.027 30.300 -0.033 0.000 1.073 147 R HN 0.822 nan 8.270 nan 0.000 0.457 154 L N 2.028 123.207 121.223 -0.073 0.000 2.417 154 L HA 0.396 4.739 4.340 0.004 0.000 0.268 154 L C 1.371 178.205 176.870 -0.061 0.000 1.158 154 L CA 0.293 55.082 54.840 -0.085 0.000 0.819 154 L CB 0.752 42.720 42.059 -0.152 0.000 1.112 154 L HN 0.782 nan 8.230 nan 0.000 0.458 155 T N -0.927 113.609 114.554 -0.030 0.000 2.881 155 T HA 0.421 4.773 4.350 0.004 0.000 0.278 155 T C 1.472 176.190 174.700 0.030 0.000 0.982 155 T CA -0.804 61.307 62.100 0.018 0.000 0.989 155 T CB 0.587 69.483 68.868 0.046 0.000 1.058 155 T HN 0.408 nan 8.240 nan 0.000 0.529 156 L N 0.120 121.414 121.223 0.119 0.000 2.043 156 L HA -0.151 4.192 4.340 0.004 0.000 0.212 156 L C 2.852 179.834 176.870 0.186 0.000 1.075 156 L CA 1.671 56.646 54.840 0.225 0.000 0.752 156 L CB -0.712 41.515 42.059 0.280 0.000 0.891 156 L HN 0.731 nan 8.230 nan 0.000 0.432 157 E N 0.071 120.350 120.200 0.132 0.000 2.118 157 E HA -0.212 4.141 4.350 0.004 0.000 0.195 157 E C 1.809 178.426 176.600 0.029 0.000 0.992 157 E CA 1.276 57.730 56.400 0.089 0.000 0.804 157 E CB -0.203 29.552 29.700 0.091 0.000 0.741 157 E HN 0.433 nan 8.360 nan 0.000 0.458 158 D N -0.288 120.112 120.400 0.000 0.000 2.178 158 D HA -0.072 4.571 4.640 0.004 0.000 0.202 158 D C 1.885 178.138 176.300 -0.078 0.000 0.974 158 D CA 0.767 54.744 54.000 -0.038 0.000 0.841 158 D CB 0.026 40.794 40.800 -0.053 0.000 0.953 158 D HN 0.252 nan 8.370 nan 0.000 0.478 159 I N -0.707 119.777 120.570 -0.144 0.000 2.400 159 I HA -0.103 4.070 4.170 0.004 0.000 0.248 159 I C 0.220 176.105 176.117 -0.387 0.000 1.109 159 I CA 0.478 61.558 61.300 -0.366 0.000 1.425 159 I CB 0.185 37.809 38.000 -0.627 0.000 1.094 159 I HN -0.208 nan 8.210 nan 0.000 0.425 160 F N 0.786 120.754 119.950 0.030 0.000 2.325 160 F HA 0.261 4.791 4.527 0.004 0.000 0.369 160 F C 1.382 177.250 175.800 0.114 0.000 1.095 160 F CA -0.566 57.485 58.000 0.085 0.000 1.082 160 F CB 0.139 39.170 39.000 0.052 0.000 1.289 160 F HN -0.002 nan 8.300 nan 0.000 0.462 161 H N 2.525 121.729 119.070 0.222 0.000 2.489 161 H HA -0.102 4.456 4.556 0.004 0.000 0.293 161 H C 1.017 176.439 175.328 0.158 0.000 1.066 161 H CA 1.819 57.956 56.048 0.148 0.000 1.305 161 H CB 0.380 30.208 29.762 0.110 0.000 1.386 161 H HN 0.614 nan 8.280 nan 0.000 0.551 162 D N -0.289 120.312 120.400 0.336 0.000 2.427 162 D HA -0.011 4.632 4.640 0.004 0.000 0.224 162 D C 0.541 176.987 176.300 0.244 0.000 1.157 162 D CA -0.337 53.827 54.000 0.274 0.000 0.828 162 D CB -0.662 40.297 40.800 0.264 0.000 0.974 162 D HN 0.233 nan 8.370 nan 0.000 0.498 163 L N 1.405 122.725 121.223 0.161 0.000 2.416 163 L HA 0.334 4.676 4.340 0.004 0.000 0.272 163 L C -0.654 176.201 176.870 -0.026 0.000 1.161 163 L CA -0.374 54.480 54.840 0.023 0.000 0.845 163 L CB 0.170 42.229 42.059 -0.000 0.000 1.119 163 L HN 0.066 nan 8.230 nan 0.000 0.464 164 F N 2.613 122.401 119.950 -0.270 0.000 2.692 164 F HA 0.628 5.158 4.527 0.005 0.000 0.320 164 F C -1.841 173.697 175.800 -0.437 0.000 1.123 164 F CA -1.296 56.462 58.000 -0.404 0.000 0.961 164 F CB 0.911 39.831 39.000 -0.135 0.000 1.383 164 F HN 0.208 nan 8.300 nan 0.000 0.483 165 Y N 0.002 120.412 120.300 0.183 0.000 2.409 165 Y HA 0.505 5.057 4.550 0.004 0.000 0.339 165 Y C -0.665 175.311 175.900 0.127 0.000 1.033 165 Y CA -0.977 57.139 58.100 0.026 0.000 1.094 165 Y CB 1.082 39.563 38.460 0.034 0.000 1.210 165 Y HN 0.796 nan 8.280 nan 0.000 0.456 166 H N 2.741 121.868 119.070 0.096 0.000 2.539 166 H HA 0.689 5.248 4.556 0.004 0.000 0.332 166 H C -1.942 173.427 175.328 0.069 0.000 1.031 166 H CA -0.710 55.407 56.048 0.115 0.000 1.206 166 H CB 0.574 30.394 29.762 0.096 0.000 1.446 166 H HN 0.580 nan 8.280 nan 0.000 0.496 167 L N 4.459 125.449 121.223 -0.388 0.000 2.346 167 L HA 0.463 4.806 4.340 0.004 0.000 0.276 167 L C -0.332 176.417 176.870 -0.202 0.000 1.006 167 L CA -0.416 54.298 54.840 -0.210 0.000 0.817 167 L CB 2.036 44.035 42.059 -0.101 0.000 1.272 167 L HN 0.674 nan 8.230 nan 0.000 0.421 168 E N 2.677 122.789 120.200 -0.147 0.000 2.272 168 E HA 0.571 4.924 4.350 0.004 0.000 0.269 168 E C -1.563 174.858 176.600 -0.299 0.000 0.877 168 E CA -0.928 55.386 56.400 -0.142 0.000 0.755 168 E CB 3.134 32.799 29.700 -0.058 0.000 1.192 168 E HN 0.270 nan 8.360 nan 0.000 0.422 169 L N 2.935 123.860 121.223 -0.496 0.000 2.319 169 L HA 0.257 4.600 4.340 0.004 0.000 0.281 169 L C -0.872 175.851 176.870 -0.244 0.000 1.005 169 L CA -0.560 53.930 54.840 -0.584 0.000 0.828 169 L CB 1.507 42.810 42.059 -1.259 0.000 1.227 169 L HN 0.394 nan 8.230 nan 0.000 0.415 170 Q N 3.649 123.392 119.800 -0.095 0.000 2.324 170 Q HA 0.521 4.864 4.340 0.004 0.000 0.257 170 Q C -1.040 175.028 176.000 0.114 0.000 1.080 170 Q CA 0.365 56.170 55.803 0.004 0.000 0.907 170 Q CB 0.868 29.610 28.738 0.006 0.000 1.274 170 Q HN 0.599 nan 8.270 nan 0.000 0.434 177 M N 3.309 122.934 119.600 0.042 0.000 2.318 177 M HA 0.441 4.924 4.480 0.004 0.000 0.347 177 M C -0.452 175.972 176.300 0.207 0.000 1.175 177 M CA -0.512 54.859 55.300 0.118 0.000 1.075 177 M CB 1.005 33.676 32.600 0.119 0.000 1.614 177 M HN 0.527 nan 8.290 nan 0.000 0.456 178 H N 2.812 121.992 119.070 0.183 0.000 2.717 178 H HA 0.770 5.329 4.556 0.004 0.000 0.366 178 H C -2.132 173.272 175.328 0.127 0.000 1.132 178 H CA -0.909 55.222 56.048 0.138 0.000 1.180 178 H CB 1.338 31.163 29.762 0.105 0.000 1.678 178 H HN 0.675 nan 8.280 nan 0.000 0.537 179 L N 1.864 123.105 121.223 0.030 0.000 2.359 179 L HA 0.756 5.099 4.340 0.004 0.000 0.256 179 L C -0.023 176.773 176.870 -0.123 0.000 1.026 179 L CA -0.810 53.945 54.840 -0.142 0.000 0.828 179 L CB 2.670 44.500 42.059 -0.381 0.000 1.406 179 L HN 1.006 nan 8.230 nan 0.000 0.413 180 G N -0.699 108.066 108.800 -0.058 0.000 2.547 180 G HA2 0.678 4.641 3.960 0.004 0.000 0.291 180 G HA3 0.678 4.641 3.960 0.004 0.000 0.291 180 G C -1.205 173.829 174.900 0.224 0.000 1.471 180 G CA 0.082 45.227 45.100 0.075 0.000 0.798 180 G HN 1.010 nan 8.290 nan 0.000 0.504 181 G N -0.610 108.400 108.800 0.351 0.000 2.359 181 G HA2 0.421 4.384 3.960 0.004 0.000 0.293 181 G HA3 0.421 4.384 3.960 0.004 0.000 0.293 181 G C -0.093 175.023 174.900 0.361 0.000 1.300 181 G CA -0.039 45.253 45.100 0.320 0.000 0.888 181 G HN 0.662 nan 8.290 nan 0.000 0.541 182 K N -0.291 120.241 120.400 0.221 0.000 2.356 182 K HA 0.131 4.454 4.320 0.004 0.000 0.195 182 K C 1.080 177.819 176.600 0.232 0.000 1.037 182 K CA 0.522 56.887 56.287 0.130 0.000 1.014 182 K CB -0.046 32.488 32.500 0.056 0.000 0.815 182 K HN 0.550 nan 8.250 nan 0.000 0.507 183 Q N 0.749 120.679 119.800 0.217 0.000 2.524 183 Q HA 0.091 4.434 4.340 0.004 0.000 0.246 183 Q C 1.264 177.355 176.000 0.152 0.000 1.063 183 Q CA 0.269 56.116 55.803 0.073 0.000 0.945 183 Q CB 0.528 29.168 28.738 -0.163 0.000 1.292 183 Q HN 0.059 nan 8.270 nan 0.000 0.518 184 R N 0.128 120.616 120.500 -0.019 0.000 2.112 184 R HA -0.010 4.332 4.340 0.004 0.000 0.216 184 R C -0.304 175.891 176.300 -0.175 0.000 1.080 184 R CA 0.765 56.835 56.100 -0.050 0.000 0.996 184 R CB 0.523 30.787 30.300 -0.060 0.000 0.902 184 R HN 0.818 nan 8.270 nan 0.000 0.449 185 E N -0.859 119.128 120.200 -0.355 0.000 2.212 185 E HA 0.268 4.620 4.350 0.004 0.000 0.268 185 E C -1.552 174.681 176.600 -0.611 0.000 0.902 185 E CA -0.907 55.299 56.400 -0.324 0.000 0.779 185 E CB 1.488 31.068 29.700 -0.200 0.000 1.172 185 E HN 0.038 nan 8.360 nan 0.000 0.409 186 Y N 0.341 120.539 120.300 -0.170 0.000 2.492 186 Y HA 0.381 4.934 4.550 0.005 0.000 0.346 186 Y C -0.632 175.059 175.900 -0.348 0.000 0.997 186 Y CA -0.975 56.964 58.100 -0.268 0.000 1.025 186 Y CB 2.737 41.010 38.460 -0.312 0.000 1.263 186 Y HN 0.681 nan 8.280 nan 0.000 0.454 187 E N 2.363 122.340 120.200 -0.371 0.000 2.241 187 E HA 0.474 4.826 4.350 0.004 0.000 0.263 187 E C -1.940 174.136 176.600 -0.873 0.000 0.882 187 E CA -0.656 55.397 56.400 -0.578 0.000 0.769 187 E CB 0.989 30.280 29.700 -0.682 0.000 1.185 187 E HN 0.484 nan 8.360 nan 0.000 0.415 188 F N 4.553 124.198 119.950 -0.509 0.000 2.404 188 F HA 0.362 4.891 4.527 0.004 0.000 0.358 188 F C -0.208 175.317 175.800 -0.459 0.000 1.120 188 F CA -0.301 57.456 58.000 -0.406 0.000 1.144 188 F CB 0.386 39.216 39.000 -0.284 0.000 1.133 188 F HN 0.388 nan 8.300 nan 0.000 0.495 189 F N 0.352 120.333 119.950 0.051 0.000 2.461 189 F HA 0.621 5.151 4.527 0.005 0.000 0.332 189 F C 1.127 176.930 175.800 0.006 0.000 1.073 189 F CA -1.074 56.932 58.000 0.010 0.000 1.017 189 F CB 1.018 40.014 39.000 -0.007 0.000 1.301 189 F HN 0.569 nan 8.300 nan 0.000 0.492 190 G N 0.864 109.804 108.800 0.233 0.000 2.160 190 G HA2 -0.234 3.728 3.960 0.004 0.000 0.244 190 G HA3 -0.234 3.728 3.960 0.004 0.000 0.244 190 G C -0.552 174.397 174.900 0.082 0.000 1.022 190 G CA -0.326 44.851 45.100 0.128 0.000 0.741 190 G HN 0.455 nan 8.290 nan 0.000 0.508 191 L N 0.641 121.896 121.223 0.053 0.000 2.357 191 L HA 0.508 4.851 4.340 0.004 0.000 0.273 191 L C 1.014 177.973 176.870 0.149 0.000 1.080 191 L CA -0.825 54.035 54.840 0.033 0.000 0.803 191 L CB 1.231 43.159 42.059 -0.219 0.000 1.174 191 L HN 0.095 nan 8.230 nan 0.000 0.443 192 T N 2.830 117.540 114.554 0.259 0.000 2.901 192 T HA 0.179 4.532 4.350 0.004 0.000 0.301 192 T C -2.266 172.566 174.700 0.221 0.000 1.012 192 T CA -0.761 61.463 62.100 0.207 0.000 1.135 192 T CB 0.761 69.734 68.868 0.176 0.000 0.936 192 T HN 0.328 nan 8.240 nan 0.000 0.539 193 P HA 0.135 nan 4.420 nan 0.000 0.272 193 P C 0.249 177.610 177.300 0.103 0.000 1.240 193 P CA -0.102 63.073 63.100 0.125 0.000 0.791 193 P CB 0.265 32.019 31.700 0.090 0.000 0.978 194 D N -1.075 119.380 120.400 0.091 0.000 2.708 194 D HA -0.132 4.510 4.640 0.004 0.000 0.236 194 D C -0.860 175.449 176.300 0.014 0.000 1.146 194 D CA 1.249 55.280 54.000 0.052 0.000 0.662 194 D CB -1.313 39.511 40.800 0.038 0.000 1.059 194 D HN 0.273 nan 8.370 nan 0.000 0.428 195 T N 0.348 114.910 114.554 0.014 0.000 2.893 195 T HA 0.377 4.730 4.350 0.004 0.000 0.293 195 T C -0.256 174.235 174.700 -0.349 0.000 1.027 195 T CA -0.753 61.241 62.100 -0.177 0.000 0.988 195 T CB 2.501 71.236 68.868 -0.222 0.000 1.043 195 T HN 0.125 nan 8.240 nan 0.000 0.461 196 E N 1.892 121.819 120.200 -0.456 0.000 2.249 196 E HA 0.547 4.900 4.350 0.004 0.000 0.280 196 E C -1.309 174.904 176.600 -0.644 0.000 1.016 196 E CA -0.432 55.753 56.400 -0.358 0.000 0.830 196 E CB 0.571 30.157 29.700 -0.191 0.000 1.081 196 E HN 0.417 nan 8.360 nan 0.000 0.395 197 F N 2.744 122.670 119.950 -0.040 0.000 2.620 197 F HA 0.462 4.991 4.527 0.004 0.000 0.320 197 F C -0.739 175.018 175.800 -0.072 0.000 1.069 197 F CA -1.129 56.833 58.000 -0.064 0.000 0.953 197 F CB 1.333 40.281 39.000 -0.086 0.000 1.322 197 F HN 0.329 nan 8.300 nan 0.000 0.479 198 L N 1.402 122.688 121.223 0.105 0.000 2.349 198 L HA 0.856 5.199 4.340 0.004 0.000 0.278 198 L C -0.420 176.433 176.870 -0.028 0.000 0.996 198 L CA -0.086 54.764 54.840 0.017 0.000 0.825 198 L CB 1.285 43.336 42.059 -0.012 0.000 1.243 198 L HN 0.639 nan 8.230 nan 0.000 0.412 199 G N 2.088 110.863 108.800 -0.042 0.000 2.371 199 G HA2 0.595 4.557 3.960 0.004 0.000 0.326 199 G HA3 0.595 4.557 3.960 0.004 0.000 0.326 199 G C -0.809 174.073 174.900 -0.031 0.000 1.127 199 G CA -0.086 44.967 45.100 -0.079 0.000 0.885 199 G HN 0.716 nan 8.290 nan 0.000 0.477 200 T N -0.998 113.539 114.554 -0.028 0.000 2.861 200 T HA 0.673 5.025 4.350 0.004 0.000 0.287 200 T C -0.879 173.847 174.700 0.044 0.000 1.003 200 T CA -0.654 61.457 62.100 0.019 0.000 0.977 200 T CB 1.533 70.409 68.868 0.014 0.000 0.996 200 T HN 0.248 nan 8.240 nan 0.000 0.448 201 I N 4.081 124.712 120.570 0.102 0.000 2.499 201 I HA 0.575 4.748 4.170 0.004 0.000 0.288 201 I C -0.089 176.096 176.117 0.114 0.000 1.048 201 I CA -0.929 60.424 61.300 0.088 0.000 1.062 201 I CB 2.061 40.105 38.000 0.073 0.000 1.238 201 I HN 0.918 nan 8.210 nan 0.000 0.426 202 M N 4.923 124.593 119.600 0.116 0.000 2.572 202 M HA 0.738 5.220 4.480 0.004 0.000 0.299 202 M C -1.417 174.933 176.300 0.083 0.000 1.205 202 M CA -0.742 54.616 55.300 0.096 0.000 0.876 202 M CB 2.499 35.146 32.600 0.079 0.000 1.728 202 M HN 0.253 nan 8.290 nan 0.000 0.458 203 I N 2.693 123.285 120.570 0.037 0.000 2.385 203 I HA 0.473 4.646 4.170 0.004 0.000 0.294 203 I C -0.899 175.087 176.117 -0.218 0.000 0.988 203 I CA -0.688 60.591 61.300 -0.035 0.000 1.265 203 I CB 1.473 39.482 38.000 0.016 0.000 1.388 203 I HN 0.594 nan 8.210 nan 0.000 0.480 204 L N 6.498 127.439 121.223 -0.471 0.000 2.386 204 L HA 0.573 4.915 4.340 0.004 0.000 0.271 204 L C -0.873 175.736 176.870 -0.435 0.000 0.993 204 L CA -0.873 53.646 54.840 -0.535 0.000 0.819 204 L CB 2.234 43.751 42.059 -0.905 0.000 1.294 204 L HN 0.230 nan 8.230 nan 0.000 0.414 205 V N 3.287 123.054 119.914 -0.246 0.000 2.315 205 V HA 0.190 4.312 4.120 0.004 0.000 0.265 205 V C -1.834 174.275 176.094 0.026 0.000 1.019 205 V CA -0.955 61.276 62.300 -0.115 0.000 0.824 205 V CB 1.121 32.753 31.823 -0.318 0.000 1.072 205 V HN 0.590 nan 8.190 nan 0.000 0.448 206 P HA -0.122 nan 4.420 nan 0.000 0.216 206 P C 1.743 179.089 177.300 0.077 0.000 1.150 206 P CA 1.456 64.624 63.100 0.114 0.000 0.843 206 P CB 0.224 32.043 31.700 0.198 0.000 0.787 207 T N -2.550 112.063 114.554 0.097 0.000 2.881 207 T HA -0.131 4.221 4.350 0.004 0.000 0.270 207 T C 0.717 175.334 174.700 -0.138 0.000 1.068 207 T CA 1.099 63.192 62.100 -0.011 0.000 1.131 207 T CB -0.650 68.228 68.868 0.017 0.000 0.871 207 T HN 0.239 nan 8.240 nan 0.000 0.479 208 W N 0.469 121.757 121.300 -0.020 0.000 3.239 208 W HA 0.626 5.288 4.660 0.004 0.000 0.368 208 W C 1.094 177.574 176.519 -0.065 0.000 1.154 208 W CA -0.238 57.084 57.345 -0.038 0.000 1.860 208 W CB -0.255 29.161 29.460 -0.073 0.000 1.094 208 W HN 0.147 nan 8.180 nan 0.000 0.643 209 A N 0.668 123.543 122.820 0.091 0.000 2.748 209 A HA -0.292 4.031 4.320 0.004 0.000 0.297 209 A C 0.444 178.042 177.584 0.024 0.000 1.508 209 A CA 1.185 53.247 52.037 0.042 0.000 0.799 209 A CB -1.952 17.067 19.000 0.030 0.000 1.011 209 A HN 0.372 nan 8.150 nan 0.000 0.500 210 K N -0.186 120.210 120.400 -0.006 0.000 2.138 210 K HA 0.592 4.915 4.320 0.004 0.000 0.263 210 K C 0.044 176.574 176.600 -0.118 0.000 0.965 210 K CA -0.177 56.059 56.287 -0.084 0.000 0.868 210 K CB 1.564 33.940 32.500 -0.207 0.000 1.083 210 K HN 0.639 nan 8.250 nan 0.000 0.443 211 E N 1.221 121.359 120.200 -0.103 0.000 2.343 211 E HA 0.204 4.557 4.350 0.004 0.000 0.278 211 E C -1.284 175.272 176.600 -0.074 0.000 0.910 211 E CA -0.718 55.620 56.400 -0.103 0.000 0.757 211 E CB 1.636 31.289 29.700 -0.079 0.000 1.218 211 E HN 0.591 nan 8.360 nan 0.000 0.435 212 S N 2.406 118.070 115.700 -0.060 0.000 2.652 212 S HA 0.742 5.214 4.470 0.004 0.000 0.270 212 S C 0.470 175.068 174.600 -0.003 0.000 1.243 212 S CA -0.328 57.859 58.200 -0.023 0.000 0.999 212 S CB 1.421 64.623 63.200 0.003 0.000 0.973 212 S HN 0.737 nan 8.310 nan 0.000 0.544 213 A N 1.849 124.674 122.820 0.009 0.000 2.406 213 A HA 0.605 4.927 4.320 0.004 0.000 0.243 213 A C -2.466 175.143 177.584 0.042 0.000 1.082 213 A CA -1.338 50.710 52.037 0.018 0.000 0.786 213 A CB -0.913 18.096 19.000 0.015 0.000 1.029 213 A HN 0.724 nan 8.150 nan 0.000 0.495 214 P HA 0.288 nan 4.420 nan 0.000 0.281 214 P C -1.111 176.246 177.300 0.094 0.000 1.249 214 P CA -0.113 63.030 63.100 0.072 0.000 0.810 214 P CB 0.394 32.124 31.700 0.050 0.000 1.008 215 Y N 2.744 123.050 120.300 0.010 0.000 2.304 215 Y HA 0.513 5.066 4.550 0.004 0.000 0.328 215 Y C -0.329 175.573 175.900 0.002 0.000 1.123 215 Y CA -0.144 57.960 58.100 0.007 0.000 1.218 215 Y CB 0.721 39.187 38.460 0.009 0.000 1.207 215 Y HN 0.234 nan 8.280 nan 0.000 0.495 216 M N 6.649 125.901 119.600 -0.580 0.000 2.465 216 M HA 0.488 4.970 4.480 0.004 0.000 0.316 216 M C -1.361 174.648 176.300 -0.485 0.000 1.121 216 M CA -0.836 54.253 55.300 -0.352 0.000 0.934 216 M CB 1.787 34.263 32.600 -0.207 0.000 1.692 216 M HN 0.816 nan 8.290 nan 0.000 0.444 217 c N 0.848 119.351 118.600 -0.161 0.000 2.431 217 c HA 0.761 5.333 4.570 0.004 0.000 0.321 217 c C -0.612 173.464 174.090 -0.023 0.000 1.202 217 c CA -0.999 55.291 56.329 -0.065 0.000 1.398 217 c CB 1.565 44.143 42.510 0.114 0.000 2.047 217 c HN 1.056 nan 8.230 nan 0.000 0.465 218 R N 2.836 123.322 120.500 -0.024 0.000 2.215 218 R HA 0.739 5.081 4.340 0.004 0.000 0.336 218 R C -0.340 175.974 176.300 0.024 0.000 0.996 218 R CA -0.161 55.937 56.100 -0.003 0.000 0.847 218 R CB 1.040 31.325 30.300 -0.025 0.000 1.127 218 R HN 1.010 nan 8.270 nan 0.000 0.465 219 V N -0.132 119.818 119.914 0.060 0.000 3.160 219 V HA 0.639 4.762 4.120 0.004 0.000 0.310 219 V C -0.970 175.192 176.094 0.115 0.000 1.181 219 V CA -1.197 61.149 62.300 0.078 0.000 1.047 219 V CB 2.308 34.183 31.823 0.087 0.000 1.068 219 V HN 0.612 nan 8.190 nan 0.000 0.441 220 K N 1.282 121.744 120.400 0.104 0.000 2.324 220 K HA 0.631 4.953 4.320 0.004 0.000 0.253 220 K C -0.213 176.480 176.600 0.156 0.000 0.932 220 K CA -0.447 55.910 56.287 0.116 0.000 0.799 220 K CB 2.184 34.712 32.500 0.046 0.000 1.154 220 K HN 1.075 nan 8.250 nan 0.000 0.425 221 T N 0.332 115.028 114.554 0.237 0.000 2.900 221 T HA 0.192 4.545 4.350 0.004 0.000 0.307 221 T C 0.780 175.550 174.700 0.118 0.000 1.065 221 T CA -0.604 61.609 62.100 0.189 0.000 1.105 221 T CB 0.311 69.334 68.868 0.257 0.000 0.979 221 T HN 0.311 nan 8.240 nan 0.000 0.544 222 L N 2.241 123.519 121.223 0.091 0.000 2.464 222 L HA 0.332 4.674 4.340 0.004 0.000 0.264 222 L C -2.021 174.890 176.870 0.069 0.000 1.199 222 L CA -2.277 52.605 54.840 0.069 0.000 0.818 222 L CB -0.237 41.858 42.059 0.059 0.000 1.102 222 L HN 0.442 nan 8.230 nan 0.000 0.473 223 P HA 0.017 nan 4.420 nan 0.000 0.272 223 P C -1.146 176.190 177.300 0.060 0.000 1.223 223 P CA -0.191 62.941 63.100 0.055 0.000 0.784 223 P CB 0.478 32.204 31.700 0.045 0.000 0.923 224 D N 1.896 122.333 120.400 0.063 0.000 2.443 224 D HA 0.101 4.744 4.640 0.004 0.000 0.221 224 D C 0.444 176.788 176.300 0.073 0.000 1.097 224 D CA -0.400 53.640 54.000 0.066 0.000 0.865 224 D CB 0.383 41.223 40.800 0.066 0.000 1.034 224 D HN 0.016 nan 8.370 nan 0.000 0.511 225 R N 1.944 122.489 120.500 0.074 0.000 2.319 225 R HA 0.040 4.382 4.340 0.004 0.000 0.204 225 R C 0.669 177.047 176.300 0.129 0.000 0.954 225 R CA -0.048 56.105 56.100 0.089 0.000 1.066 225 R CB -1.023 29.316 30.300 0.065 0.000 0.991 225 R HN 0.363 nan 8.270 nan 0.000 0.486 226 T N 1.081 115.705 114.554 0.116 0.000 2.905 226 T HA -0.078 4.275 4.350 0.004 0.000 0.299 226 T C -0.562 174.264 174.700 0.210 0.000 1.024 226 T CA 0.043 62.222 62.100 0.133 0.000 1.151 226 T CB 0.399 69.315 68.868 0.079 0.000 0.987 226 T HN 0.379 nan 8.240 nan 0.000 0.535 227 W N 6.410 127.716 121.300 0.011 0.000 2.475 227 W HA 0.384 5.047 4.660 0.004 0.000 0.317 227 W C 0.066 176.590 176.519 0.008 0.000 1.046 227 W CA -0.644 56.707 57.345 0.009 0.000 1.215 227 W CB 0.743 30.208 29.460 0.008 0.000 1.335 227 W HN 0.899 nan 8.180 nan 0.000 0.471 228 T N 0.000 114.155 114.554 -0.665 0.000 3.816 228 T HA 0.000 4.353 4.350 0.004 0.000 0.228 228 T CA 0.000 61.755 62.100 -0.575 0.000 1.349 228 T CB 0.000 68.370 68.868 -0.831 0.000 0.612 228 T HN 0.000 nan 8.240 nan 0.000 0.658