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 2nqo_1_C DATA FIRST_RESID 31 DATA SEQUENCE PIKNTKVGLA LSSHPLASEI GQKVLEEGGN AIDAAVAIGF ALAVVHPAAG DATA SEQUENCE NIGGGGFAVI HLANGENVAL DFREKAPLKA TKNMFLDKQG NVVPKLSEDG DATA SEQUENCE YLAAGVPGTV AGMEAMLKKY GTKKLSQLID PAIKLAENGY AISQRQAETL DATA SEQUENCE KEARERFLKY SSSKKYFFKK GHLDYQEGDL FVQKDLAKTL NQIKTLGAKG DATA SEQUENCE FYQGQVAELI EKDMKKNGGI ITKEDLASYN VKWRKPVVGS YRGYKIISMS DATA SEQUENCE PPSSGGTHLI QILNVMENAD LSALGYGASK NIHIAAEAMR QAYADRSVYM DATA SEQUENCE GDADFVSVPV DKLINKAYAK KIFDTIQPDT VTPSSQIKPG MGQLHEGSN 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 31 P HA 0.000 nan 4.420 nan 0.000 0.216 31 P C 0.000 177.296 177.300 -0.007 0.000 1.155 31 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 31 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 32 I N -1.161 119.406 120.570 -0.006 0.000 2.882 32 I HA 0.588 4.758 4.170 0.000 0.000 0.286 32 I C 0.052 176.168 176.117 -0.001 0.000 1.139 32 I CA -0.103 61.195 61.300 -0.003 0.000 1.379 32 I CB 1.031 39.030 38.000 -0.002 0.000 1.410 32 I HN 0.317 nan 8.210 nan 0.000 0.594 33 K N 3.006 123.407 120.400 0.001 0.000 2.482 33 K HA 0.459 4.779 4.320 0.000 0.000 0.257 33 K C -1.491 175.112 176.600 0.005 0.000 0.969 33 K CA -0.846 55.443 56.287 0.003 0.000 0.842 33 K CB 1.680 34.181 32.500 0.002 0.000 1.359 33 K HN 0.900 nan 8.250 nan 0.000 0.441 34 N N 0.780 119.484 118.700 0.007 0.000 2.516 34 N HA 0.098 4.838 4.740 0.000 0.000 0.268 34 N C -1.201 174.314 175.510 0.009 0.000 1.096 34 N CA -0.212 52.843 53.050 0.008 0.000 0.954 34 N CB 2.008 40.501 38.487 0.010 0.000 1.676 34 N HN 0.711 nan 8.380 nan 0.000 0.490 35 T N -0.642 113.918 114.554 0.009 0.000 3.209 35 T HA 0.261 4.611 4.350 0.000 0.000 0.295 35 T C 1.002 175.709 174.700 0.011 0.000 0.977 35 T CA -0.134 61.972 62.100 0.010 0.000 0.922 35 T CB 0.722 69.595 68.868 0.008 0.000 1.152 35 T HN 0.481 nan 8.240 nan 0.000 0.527 36 K N 1.521 121.928 120.400 0.011 0.000 2.218 36 K HA 0.266 4.586 4.320 0.000 0.000 0.214 36 K C 1.654 178.262 176.600 0.013 0.000 1.033 36 K CA 1.082 57.376 56.287 0.011 0.000 0.949 36 K CB 0.455 32.961 32.500 0.011 0.000 0.993 36 K HN 0.187 nan 8.250 nan 0.000 0.464 37 V N -2.124 117.799 119.914 0.014 0.000 3.477 37 V HA 0.494 4.614 4.120 0.000 0.000 0.297 37 V C 0.418 176.524 176.094 0.019 0.000 1.433 37 V CA 0.240 62.550 62.300 0.017 0.000 1.052 37 V CB -0.138 31.695 31.823 0.017 0.000 0.895 37 V HN 0.581 nan 8.190 nan 0.000 0.438 38 G N 0.672 109.483 108.800 0.018 0.000 2.512 38 G HA2 -0.051 3.909 3.960 0.000 0.000 0.210 38 G HA3 -0.051 3.909 3.960 0.000 0.000 0.210 38 G C -1.116 173.794 174.900 0.018 0.000 1.295 38 G CA -0.241 44.870 45.100 0.019 0.000 0.934 38 G HN 0.602 nan 8.290 nan 0.000 0.554 39 L N -0.214 121.020 121.223 0.019 0.000 2.434 39 L HA 0.762 5.103 4.340 0.000 0.000 0.260 39 L C 0.085 176.968 176.870 0.021 0.000 0.983 39 L CA -0.544 54.307 54.840 0.018 0.000 0.820 39 L CB 2.414 44.481 42.059 0.014 0.000 1.361 39 L HN 1.598 nan 8.230 nan 0.000 0.410 40 A N 3.976 126.808 122.820 0.020 0.000 2.363 40 A HA 0.787 5.107 4.320 0.000 0.000 0.296 40 A C -1.142 176.454 177.584 0.020 0.000 1.237 40 A CA -0.321 51.730 52.037 0.023 0.000 0.773 40 A CB 0.583 19.598 19.000 0.025 0.000 1.153 40 A HN 0.566 nan 8.150 nan 0.000 0.473 41 L N 2.612 123.847 121.223 0.020 0.000 2.341 41 L HA 0.760 5.100 4.340 0.000 0.000 0.278 41 L C 0.399 177.280 176.870 0.019 0.000 1.005 41 L CA -0.463 54.386 54.840 0.015 0.000 0.818 41 L CB 2.037 44.102 42.059 0.010 0.000 1.259 41 L HN 0.821 nan 8.230 nan 0.000 0.418 42 S N 0.300 116.010 115.700 0.016 0.000 2.720 42 S HA 0.376 4.846 4.470 0.000 0.000 0.287 42 S C 0.274 174.874 174.600 -0.001 0.000 1.168 42 S CA -0.595 57.618 58.200 0.021 0.000 0.832 42 S CB 1.796 65.017 63.200 0.035 0.000 1.166 42 S HN 0.389 nan 8.310 nan 0.000 0.493 43 S N 0.508 116.201 115.700 -0.012 0.000 2.603 43 S HA 0.157 4.627 4.470 0.000 0.000 0.220 43 S C 0.002 174.513 174.600 -0.149 0.000 0.967 43 S CA 0.177 58.323 58.200 -0.090 0.000 0.920 43 S CB -0.582 62.545 63.200 -0.123 0.000 0.773 43 S HN 0.681 nan 8.310 nan 0.000 0.529 44 H N 1.202 120.187 119.070 -0.142 0.000 2.744 44 H HA 0.247 4.803 4.556 0.000 0.000 0.339 44 H C -2.326 172.958 175.328 -0.074 0.000 1.004 44 H CA -1.921 54.048 56.048 -0.132 0.000 1.257 44 H CB 2.136 31.807 29.762 -0.152 0.000 1.552 44 H HN -0.090 nan 8.280 nan 0.000 0.522 45 P HA -0.158 nan 4.420 nan 0.000 0.217 45 P C 1.503 178.885 177.300 0.138 0.000 1.148 45 P CA 0.873 64.004 63.100 0.051 0.000 0.828 45 P CB 0.685 32.371 31.700 -0.023 0.000 0.783 46 L N -0.959 120.446 121.223 0.303 0.000 2.109 46 L HA -0.053 4.287 4.340 0.000 0.000 0.207 46 L C 2.792 179.677 176.870 0.024 0.000 1.086 46 L CA 1.316 56.223 54.840 0.111 0.000 0.760 46 L CB -0.976 41.087 42.059 0.006 0.000 0.910 46 L HN -0.052 nan 8.230 nan 0.000 0.437 47 A N -0.702 122.133 122.820 0.025 0.000 1.897 47 A HA -0.135 4.185 4.320 0.000 0.000 0.215 47 A C 2.495 180.093 177.584 0.022 0.000 1.181 47 A CA 1.717 53.751 52.037 -0.006 0.000 0.620 47 A CB -0.464 18.532 19.000 -0.005 0.000 0.821 47 A HN 0.324 nan 8.150 nan 0.000 0.443 48 S N -0.512 115.212 115.700 0.040 0.000 2.368 48 S HA -0.191 4.279 4.470 0.000 0.000 0.225 48 S C 1.963 176.578 174.600 0.025 0.000 1.030 48 S CA 1.476 59.693 58.200 0.029 0.000 0.999 48 S CB -0.289 62.926 63.200 0.025 0.000 0.844 48 S HN 0.764 nan 8.310 nan 0.000 0.459 49 E N 0.975 121.191 120.200 0.028 0.000 2.077 49 E HA -0.150 4.200 4.350 0.000 0.000 0.193 49 E C 1.959 178.570 176.600 0.018 0.000 0.989 49 E CA 1.091 57.505 56.400 0.023 0.000 0.800 49 E CB -0.220 29.496 29.700 0.027 0.000 0.746 49 E HN 0.484 nan 8.360 nan 0.000 0.452 50 I N 0.709 121.288 120.570 0.014 0.000 2.208 50 I HA -0.207 3.964 4.170 0.000 0.000 0.245 50 I C 2.517 178.644 176.117 0.018 0.000 1.097 50 I CA 1.296 62.602 61.300 0.011 0.000 1.363 50 I CB -0.499 37.503 38.000 0.003 0.000 1.051 50 I HN 0.288 nan 8.210 nan 0.000 0.413 51 G N -0.378 108.434 108.800 0.021 0.000 2.402 51 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 51 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 51 G C 1.550 176.464 174.900 0.024 0.000 1.162 51 G CA 0.555 45.670 45.100 0.025 0.000 0.777 51 G HN 0.272 nan 8.290 nan 0.000 0.539 52 Q N 0.461 120.273 119.800 0.021 0.000 2.119 52 Q HA 0.006 4.346 4.340 0.000 0.000 0.201 52 Q C 2.351 178.362 176.000 0.018 0.000 0.972 52 Q CA 1.674 57.488 55.803 0.019 0.000 0.847 52 Q CB -0.258 28.491 28.738 0.017 0.000 0.903 52 Q HN 0.530 nan 8.270 nan 0.000 0.433 53 K N -1.128 119.282 120.400 0.017 0.000 2.148 53 K HA -0.071 4.249 4.320 0.000 0.000 0.204 53 K C 1.661 178.271 176.600 0.016 0.000 1.050 53 K CA 1.116 57.412 56.287 0.015 0.000 0.942 53 K CB 0.091 32.599 32.500 0.013 0.000 0.724 53 K HN 0.117 nan 8.250 nan 0.000 0.446 54 V N 1.369 121.294 119.914 0.020 0.000 2.453 54 V HA -0.200 3.920 4.120 0.000 0.000 0.247 54 V C 2.129 178.237 176.094 0.023 0.000 1.048 54 V CA 1.332 63.645 62.300 0.022 0.000 1.049 54 V CB -0.257 31.583 31.823 0.028 0.000 0.672 54 V HN 0.324 nan 8.190 nan 0.000 0.457 55 L N -0.361 120.876 121.223 0.023 0.000 2.093 55 L HA -0.146 4.194 4.340 0.000 0.000 0.208 55 L C 2.562 179.444 176.870 0.019 0.000 1.085 55 L CA 1.540 56.394 54.840 0.023 0.000 0.755 55 L CB -0.585 41.488 42.059 0.023 0.000 0.904 55 L HN 0.404 nan 8.230 nan 0.000 0.435 56 E N 0.348 120.558 120.200 0.017 0.000 2.072 56 E HA -0.215 4.135 4.350 0.000 0.000 0.191 56 E C 1.721 178.329 176.600 0.013 0.000 0.985 56 E CA 1.060 57.469 56.400 0.014 0.000 0.801 56 E CB -0.075 29.632 29.700 0.013 0.000 0.750 56 E HN 0.535 nan 8.360 nan 0.000 0.452 57 E N -0.323 119.885 120.200 0.014 0.000 2.516 57 E HA -0.018 4.332 4.350 0.000 0.000 0.199 57 E C 0.851 177.459 176.600 0.014 0.000 1.069 57 E CA 0.345 56.752 56.400 0.012 0.000 0.876 57 E CB 0.218 29.925 29.700 0.012 0.000 0.843 57 E HN 0.417 nan 8.360 nan 0.000 0.530 58 G N 0.713 109.523 108.800 0.016 0.000 2.163 58 G HA2 -0.199 3.761 3.960 0.000 0.000 0.213 58 G HA3 -0.199 3.761 3.960 0.000 0.000 0.213 58 G C 0.408 175.320 174.900 0.020 0.000 0.991 58 G CA -0.389 44.721 45.100 0.017 0.000 0.653 58 G HN 0.475 nan 8.290 nan 0.000 0.518 59 G N 0.050 108.864 108.800 0.023 0.000 2.504 59 G HA2 0.586 4.546 3.960 0.000 0.000 0.288 59 G HA3 0.586 4.546 3.960 0.000 0.000 0.288 59 G C 0.329 175.249 174.900 0.033 0.000 1.182 59 G CA 0.310 45.427 45.100 0.029 0.000 0.894 59 G HN 0.884 nan 8.290 nan 0.000 0.521 60 N N -0.960 117.764 118.700 0.040 0.000 2.476 60 N HA 0.445 5.185 4.740 0.000 0.000 0.287 60 N C 1.405 176.943 175.510 0.048 0.000 1.262 60 N CA 0.048 53.124 53.050 0.042 0.000 0.980 60 N CB 0.612 39.127 38.487 0.047 0.000 1.163 60 N HN 0.452 nan 8.380 nan 0.000 0.592 61 A N -0.278 122.571 122.820 0.048 0.000 1.940 61 A HA -0.103 4.218 4.320 0.000 0.000 0.219 61 A C 2.032 179.653 177.584 0.063 0.000 1.176 61 A CA 1.418 53.486 52.037 0.051 0.000 0.631 61 A CB -1.020 18.010 19.000 0.050 0.000 0.814 61 A HN 0.598 nan 8.150 nan 0.000 0.446 62 I N 0.514 121.131 120.570 0.078 0.000 2.252 62 I HA -0.188 3.982 4.170 0.000 0.000 0.245 62 I C 1.842 178.010 176.117 0.086 0.000 1.102 62 I CA 1.488 62.849 61.300 0.102 0.000 1.385 62 I CB -0.465 37.629 38.000 0.156 0.000 1.064 62 I HN 0.246 nan 8.210 nan 0.000 0.414 63 D N 0.839 121.285 120.400 0.076 0.000 2.123 63 D HA -0.188 4.452 4.640 0.000 0.000 0.196 63 D C 2.292 178.628 176.300 0.060 0.000 0.992 63 D CA 1.765 55.805 54.000 0.066 0.000 0.833 63 D CB -0.273 40.559 40.800 0.054 0.000 0.954 63 D HN 0.381 nan 8.370 nan 0.000 0.455 64 A N 1.120 123.971 122.820 0.052 0.000 1.930 64 A HA 0.000 4.320 4.320 0.000 0.000 0.217 64 A C 2.333 179.942 177.584 0.043 0.000 1.175 64 A CA 1.996 54.060 52.037 0.044 0.000 0.627 64 A CB -0.553 18.470 19.000 0.039 0.000 0.815 64 A HN 0.240 nan 8.150 nan 0.000 0.443 65 A N -0.576 122.270 122.820 0.045 0.000 1.930 65 A HA 0.034 4.355 4.320 0.000 0.000 0.217 65 A C 2.193 179.780 177.584 0.006 0.000 1.175 65 A CA 1.702 53.758 52.037 0.032 0.000 0.627 65 A CB -0.765 18.263 19.000 0.046 0.000 0.815 65 A HN 0.360 nan 8.150 nan 0.000 0.443 66 V N -0.255 119.675 119.914 0.026 0.000 2.358 66 V HA -0.198 3.922 4.120 0.000 0.000 0.246 66 V C 3.029 179.188 176.094 0.110 0.000 1.047 66 V CA 1.789 64.106 62.300 0.027 0.000 1.035 66 V CB -1.128 30.753 31.823 0.097 0.000 0.658 66 V HN 0.596 nan 8.190 nan 0.000 0.452 67 A N -0.161 122.727 122.820 0.113 0.000 1.933 67 A HA -0.143 4.177 4.320 0.000 0.000 0.218 67 A C 2.177 179.814 177.584 0.089 0.000 1.175 67 A CA 1.720 53.834 52.037 0.128 0.000 0.628 67 A CB -0.499 18.544 19.000 0.072 0.000 0.814 67 A HN 0.507 nan 8.150 nan 0.000 0.444 68 I N -0.480 120.113 120.570 0.038 0.000 2.315 68 I HA -0.158 4.012 4.170 0.000 0.000 0.248 68 I C 2.670 178.772 176.117 -0.025 0.000 1.117 68 I CA 0.944 62.251 61.300 0.012 0.000 1.404 68 I CB -0.580 37.428 38.000 0.013 0.000 1.071 68 I HN 0.404 nan 8.210 nan 0.000 0.419 69 G N 0.819 109.565 108.800 -0.090 0.000 2.440 69 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 69 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 69 G C 1.450 176.177 174.900 -0.288 0.000 1.154 69 G CA 0.648 45.611 45.100 -0.229 0.000 0.767 69 G HN 0.225 nan 8.290 nan 0.000 0.552 70 F N 1.468 121.374 119.950 -0.073 0.000 2.293 70 F HA 0.249 4.776 4.527 0.000 0.000 0.297 70 F C 2.925 178.674 175.800 -0.085 0.000 1.089 70 F CA 0.488 58.436 58.000 -0.086 0.000 1.377 70 F CB -0.352 38.598 39.000 -0.083 0.000 1.051 70 F HN 0.234 nan 8.300 nan 0.000 0.511 71 A N 0.202 123.071 122.820 0.083 0.000 1.877 71 A HA -0.124 4.196 4.320 0.000 0.000 0.216 71 A C 2.206 179.744 177.584 -0.077 0.000 1.186 71 A CA 1.340 53.367 52.037 -0.017 0.000 0.620 71 A CB -1.101 17.880 19.000 -0.031 0.000 0.822 71 A HN 0.363 nan 8.150 nan 0.000 0.443 72 L N -0.694 120.502 121.223 -0.045 0.000 2.191 72 L HA -0.160 4.180 4.340 0.000 0.000 0.212 72 L C 2.869 179.730 176.870 -0.015 0.000 1.103 72 L CA 0.762 55.592 54.840 -0.017 0.000 0.769 72 L CB -0.400 41.683 42.059 0.040 0.000 0.908 72 L HN 0.443 nan 8.230 nan 0.000 0.438 73 A N -0.876 121.926 122.820 -0.031 0.000 2.172 73 A HA -0.040 4.280 4.320 0.000 0.000 0.216 73 A C 2.129 179.717 177.584 0.007 0.000 1.154 73 A CA 1.214 53.239 52.037 -0.020 0.000 0.701 73 A CB -0.235 18.753 19.000 -0.020 0.000 0.789 73 A HN 0.243 nan 8.150 nan 0.000 0.465 74 V N -0.913 118.980 119.914 -0.034 0.000 2.743 74 V HA -0.065 4.055 4.120 0.000 0.000 0.237 74 V C 2.331 178.345 176.094 -0.133 0.000 1.113 74 V CA 1.364 63.633 62.300 -0.051 0.000 1.141 74 V CB 0.212 31.974 31.823 -0.103 0.000 0.873 74 V HN 0.471 nan 8.190 nan 0.000 0.486 75 V N -2.040 117.623 119.914 -0.418 0.000 3.406 75 V HA 0.166 4.286 4.120 0.000 0.000 0.263 75 V C 1.113 177.091 176.094 -0.193 0.000 1.172 75 V CA 1.214 62.997 62.300 -0.862 0.000 1.140 75 V CB -0.562 30.438 31.823 -1.372 0.000 0.784 75 V HN 0.641 nan 8.190 nan 0.000 0.467 76 H N 1.492 120.511 119.070 -0.085 0.000 2.616 76 H HA 0.436 4.992 4.556 0.000 0.000 0.229 76 H C -1.984 173.386 175.328 0.070 0.000 1.418 76 H CA -2.279 53.806 56.048 0.062 0.000 1.248 76 H CB 1.050 30.847 29.762 0.057 0.000 1.822 76 H HN 0.216 nan 8.280 nan 0.000 0.522 77 P HA -0.140 nan 4.420 nan 0.000 0.223 77 P C 1.208 178.446 177.300 -0.103 0.000 1.144 77 P CA 1.259 64.398 63.100 0.065 0.000 0.783 77 P CB 0.236 32.105 31.700 0.282 0.000 0.771 78 A N -0.231 122.497 122.820 -0.153 0.000 2.015 78 A HA 0.142 4.462 4.320 0.000 0.000 0.219 78 A C 2.169 179.569 177.584 -0.306 0.000 1.163 78 A CA 2.043 53.962 52.037 -0.198 0.000 0.646 78 A CB -0.754 18.186 19.000 -0.100 0.000 0.806 78 A HN 0.333 nan 8.150 nan 0.000 0.448 79 A N -1.745 120.754 122.820 -0.534 0.000 1.780 79 A HA 0.527 4.847 4.320 0.000 0.000 0.208 79 A C 1.470 178.886 177.584 -0.279 0.000 1.761 79 A CA 0.765 52.563 52.037 -0.399 0.000 1.183 79 A CB -0.898 17.852 19.000 -0.416 0.000 1.162 79 A HN 1.002 nan 8.150 nan 0.000 0.472 80 G N 0.863 109.479 108.800 -0.307 0.000 2.562 80 G HA2 0.384 4.344 3.960 0.000 0.000 0.233 80 G HA3 0.384 4.344 3.960 0.000 0.000 0.233 80 G C -0.275 174.564 174.900 -0.101 0.000 1.266 80 G CA 0.752 45.792 45.100 -0.100 0.000 0.852 80 G HN 1.269 nan 8.290 nan 0.000 0.581 81 N N -1.583 117.060 118.700 -0.095 0.000 3.533 81 N HA 0.267 5.007 4.740 0.000 0.000 0.229 81 N C -0.028 175.398 175.510 -0.141 0.000 1.418 81 N CA -0.302 52.691 53.050 -0.095 0.000 0.880 81 N CB 0.722 39.148 38.487 -0.102 0.000 1.415 81 N HN 0.626 nan 8.380 nan 0.000 0.491 82 I N -5.091 115.399 120.570 -0.134 0.000 4.526 82 I HA 0.536 4.706 4.170 0.000 0.000 0.330 82 I C 0.920 176.888 176.117 -0.247 0.000 1.323 82 I CA -0.233 60.917 61.300 -0.249 0.000 1.218 82 I CB 0.866 38.750 38.000 -0.192 0.000 1.233 82 I HN 0.607 nan 8.210 nan 0.000 0.430 83 G N 1.398 110.143 108.800 -0.092 0.000 3.284 83 G HA2 0.560 4.520 3.960 0.000 0.000 0.236 83 G HA3 0.560 4.520 3.960 0.000 0.000 0.236 83 G C 0.449 175.313 174.900 -0.061 0.000 1.158 83 G CA 0.483 45.571 45.100 -0.020 0.000 0.774 83 G HN 0.525 nan 8.290 nan 0.000 0.545 84 G N -1.004 107.733 108.800 -0.106 0.000 3.356 84 G HA2 0.705 4.665 3.960 0.000 0.000 0.178 84 G HA3 0.705 4.665 3.960 0.000 0.000 0.178 84 G C -0.123 174.705 174.900 -0.120 0.000 1.130 84 G CA -0.022 45.015 45.100 -0.105 0.000 0.800 84 G HN 0.785 nan 8.290 nan 0.000 0.669 85 G N -2.898 105.820 108.800 -0.136 0.000 2.488 85 G HA2 0.717 4.677 3.960 0.000 0.000 0.301 85 G HA3 0.717 4.677 3.960 0.000 0.000 0.301 85 G C -0.513 174.120 174.900 -0.444 0.000 1.339 85 G CA 0.429 45.428 45.100 -0.168 0.000 0.803 85 G HN 1.862 nan 8.290 nan 0.000 0.482 86 G N -1.928 106.183 108.800 -1.148 0.000 2.364 86 G HA2 0.625 4.585 3.960 0.000 0.000 0.286 86 G HA3 0.625 4.585 3.960 0.000 0.000 0.286 86 G C -2.069 171.388 174.900 -2.405 0.000 1.241 86 G CA -0.564 43.620 45.100 -1.527 0.000 0.887 86 G HN 0.875 nan 8.290 nan 0.000 0.484 87 F N 0.070 119.435 119.950 -0.975 0.000 2.599 87 F HA 0.839 5.366 4.527 -0.000 0.000 0.311 87 F C 0.350 176.091 175.800 -0.099 0.000 1.076 87 F CA -0.558 57.126 58.000 -0.527 0.000 0.937 87 F CB 2.681 41.526 39.000 -0.259 0.000 1.282 87 F HN 0.808 nan 8.300 nan 0.000 0.460 88 A N 1.504 124.502 122.820 0.297 0.000 2.359 88 A HA 0.780 5.100 4.320 0.000 0.000 0.303 88 A C -1.757 175.951 177.584 0.206 0.000 1.066 88 A CA -0.697 51.504 52.037 0.273 0.000 0.730 88 A CB 1.249 20.442 19.000 0.322 0.000 1.211 88 A HN 0.534 nan 8.150 nan 0.000 0.439 89 V N 4.152 124.158 119.914 0.152 0.000 2.398 89 V HA 0.483 4.603 4.120 0.000 0.000 0.286 89 V C -0.315 175.850 176.094 0.119 0.000 1.026 89 V CA -0.129 62.244 62.300 0.122 0.000 0.868 89 V CB 1.150 33.017 31.823 0.074 0.000 0.982 89 V HN 0.747 nan 8.190 nan 0.000 0.443 90 I N 4.046 124.686 120.570 0.117 0.000 2.509 90 I HA 0.440 4.610 4.170 0.000 0.000 0.293 90 I C -0.878 175.265 176.117 0.043 0.000 1.020 90 I CA -0.777 60.564 61.300 0.069 0.000 1.088 90 I CB 2.116 40.127 38.000 0.017 0.000 1.267 90 I HN 0.668 nan 8.210 nan 0.000 0.430 91 H N 6.113 125.159 119.070 -0.041 0.000 2.551 91 H HA 0.571 5.127 4.556 0.000 0.000 0.321 91 H C -1.362 173.918 175.328 -0.081 0.000 1.028 91 H CA -0.348 55.671 56.048 -0.049 0.000 1.215 91 H CB 0.968 30.719 29.762 -0.017 0.000 1.414 91 H HN 0.424 nan 8.280 nan 0.000 0.480 92 L N 4.497 125.391 121.223 -0.549 0.000 2.375 92 L HA 0.346 4.686 4.340 0.000 0.000 0.271 92 L C 1.516 178.117 176.870 -0.448 0.000 1.107 92 L CA -0.238 54.353 54.840 -0.416 0.000 0.806 92 L CB 1.283 43.123 42.059 -0.365 0.000 1.146 92 L HN 0.856 nan 8.230 nan 0.000 0.447 93 A N 2.246 124.947 122.820 -0.198 0.000 2.032 93 A HA -0.219 4.101 4.320 0.000 0.000 0.221 93 A C 1.734 179.259 177.584 -0.099 0.000 1.165 93 A CA 2.048 54.028 52.037 -0.095 0.000 0.645 93 A CB -0.741 18.240 19.000 -0.031 0.000 0.807 93 A HN 0.954 nan 8.150 nan 0.000 0.453 94 N N -1.133 117.489 118.700 -0.129 0.000 2.521 94 N HA 0.192 4.932 4.740 0.000 0.000 0.188 94 N C 1.049 176.499 175.510 -0.100 0.000 1.146 94 N CA 1.466 54.464 53.050 -0.087 0.000 0.893 94 N CB -0.358 38.088 38.487 -0.068 0.000 0.975 94 N HN 0.870 nan 8.380 nan 0.000 0.451 95 G N -0.568 108.111 108.800 -0.201 0.000 2.195 95 G HA2 -0.244 3.716 3.960 0.000 0.000 0.224 95 G HA3 -0.244 3.716 3.960 0.000 0.000 0.224 95 G C -0.408 174.399 174.900 -0.154 0.000 0.990 95 G CA -0.040 44.979 45.100 -0.134 0.000 0.639 95 G HN 0.481 nan 8.290 nan 0.000 0.514 96 E N 0.959 121.036 120.200 -0.205 0.000 2.366 96 E HA 0.420 4.770 4.350 0.000 0.000 0.266 96 E C -0.429 176.076 176.600 -0.159 0.000 1.051 96 E CA -0.336 55.983 56.400 -0.136 0.000 0.884 96 E CB 0.504 30.134 29.700 -0.117 0.000 1.006 96 E HN 0.274 nan 8.360 nan 0.000 0.417 97 N N 1.685 120.359 118.700 -0.043 0.000 2.399 97 N HA 0.297 5.037 4.740 0.000 0.000 0.280 97 N C -0.879 174.647 175.510 0.027 0.000 1.008 97 N CA -0.326 52.732 53.050 0.014 0.000 0.894 97 N CB 1.949 40.489 38.487 0.088 0.000 1.273 97 N HN 0.274 nan 8.380 nan 0.000 0.486 98 V N -1.257 118.682 119.914 0.040 0.000 3.102 98 V HA 1.038 5.158 4.120 0.000 0.000 0.312 98 V C -0.635 175.592 176.094 0.220 0.000 1.135 98 V CA -1.074 61.310 62.300 0.140 0.000 1.022 98 V CB 1.719 33.636 31.823 0.156 0.000 1.056 98 V HN 0.652 nan 8.190 nan 0.000 0.436 99 A N 2.331 125.334 122.820 0.305 0.000 2.422 99 A HA 0.858 5.178 4.320 0.000 0.000 0.302 99 A C -1.393 176.354 177.584 0.271 0.000 1.041 99 A CA -0.574 51.613 52.037 0.250 0.000 0.708 99 A CB 1.649 20.727 19.000 0.130 0.000 1.257 99 A HN 1.537 nan 8.150 nan 0.000 0.414 100 L N 1.970 123.276 121.223 0.138 0.000 2.296 100 L HA 0.608 4.948 4.340 0.000 0.000 0.286 100 L C -0.817 176.104 176.870 0.085 0.000 1.023 100 L CA -0.178 54.566 54.840 -0.160 0.000 0.812 100 L CB 1.514 43.314 42.059 -0.432 0.000 1.223 100 L HN 0.670 nan 8.230 nan 0.000 0.421 101 D N 4.748 125.174 120.400 0.042 0.000 2.412 101 D HA 0.223 4.863 4.640 0.000 0.000 0.224 101 D C -0.625 175.719 176.300 0.074 0.000 1.093 101 D CA -0.331 53.755 54.000 0.145 0.000 0.850 101 D CB 0.347 41.253 40.800 0.177 0.000 1.046 101 D HN 0.372 nan 8.370 nan 0.000 0.507 102 F N 2.100 121.958 119.950 -0.153 0.000 2.818 102 F HA 0.473 5.000 4.527 0.000 0.000 0.369 102 F C 0.119 175.823 175.800 -0.159 0.000 1.327 102 F CA -1.343 56.610 58.000 -0.078 0.000 1.211 102 F CB -0.223 38.701 39.000 -0.128 0.000 1.036 102 F HN 0.028 nan 8.300 nan 0.000 0.510 103 R N 1.814 122.132 120.500 -0.303 0.000 2.490 103 R HA 0.291 4.631 4.340 0.000 0.000 0.280 103 R C -0.100 176.210 176.300 0.017 0.000 1.077 103 R CA -0.080 55.803 56.100 -0.361 0.000 1.065 103 R CB 0.434 30.538 30.300 -0.327 0.000 1.003 103 R HN 0.417 nan 8.270 nan 0.000 0.470 104 E N 2.203 122.391 120.200 -0.020 0.000 2.422 104 E HA 0.070 4.420 4.350 0.000 0.000 0.260 104 E C -0.495 176.196 176.600 0.152 0.000 1.108 104 E CA 0.578 57.039 56.400 0.102 0.000 0.943 104 E CB 0.464 30.175 29.700 0.019 0.000 0.961 104 E HN 0.397 nan 8.360 nan 0.000 0.443 105 K N 0.685 121.214 120.400 0.216 0.000 2.259 105 K HA 0.605 4.925 4.320 0.000 0.000 0.249 105 K C -0.774 175.874 176.600 0.080 0.000 0.942 105 K CA -1.007 55.354 56.287 0.123 0.000 0.816 105 K CB 1.950 34.531 32.500 0.136 0.000 1.155 105 K HN 0.555 nan 8.250 nan 0.000 0.428 106 A N 3.553 126.380 122.820 0.012 0.000 2.498 106 A HA 0.241 4.561 4.320 0.000 0.000 0.239 106 A C -2.182 175.421 177.584 0.031 0.000 1.068 106 A CA -0.851 51.194 52.037 0.013 0.000 0.766 106 A CB -0.525 18.451 19.000 -0.041 0.000 1.003 106 A HN 0.410 nan 8.150 nan 0.000 0.497 107 P HA 0.074 nan 4.420 nan 0.000 0.270 107 P C 0.857 178.177 177.300 0.034 0.000 1.227 107 P CA -0.280 62.851 63.100 0.052 0.000 0.788 107 P CB 0.346 32.075 31.700 0.048 0.000 0.926 108 L N 0.586 121.835 121.223 0.043 0.000 2.127 108 L HA -0.181 4.159 4.340 0.000 0.000 0.211 108 L C 1.661 178.544 176.870 0.021 0.000 1.089 108 L CA 1.770 56.633 54.840 0.037 0.000 0.757 108 L CB -0.667 41.417 42.059 0.042 0.000 0.899 108 L HN 0.404 nan 8.230 nan 0.000 0.434 109 K N 0.126 120.532 120.400 0.012 0.000 2.417 109 K HA 0.246 4.566 4.320 0.000 0.000 0.196 109 K C 0.642 177.225 176.600 -0.029 0.000 1.023 109 K CA -0.215 56.069 56.287 -0.005 0.000 1.122 109 K CB 0.271 32.768 32.500 -0.005 0.000 0.850 109 K HN 0.167 nan 8.250 nan 0.000 0.521 110 A N 1.990 124.792 122.820 -0.030 0.000 2.462 110 A HA 0.183 4.503 4.320 0.000 0.000 0.243 110 A C 0.445 177.992 177.584 -0.062 0.000 1.076 110 A CA 0.100 52.100 52.037 -0.062 0.000 0.773 110 A CB 0.067 19.041 19.000 -0.043 0.000 1.010 110 A HN 0.278 nan 8.150 nan 0.000 0.493 111 T N -0.583 113.915 114.554 -0.094 0.000 2.906 111 T HA 0.433 4.783 4.350 0.000 0.000 0.295 111 T C 0.814 175.473 174.700 -0.069 0.000 1.061 111 T CA -0.584 61.475 62.100 -0.068 0.000 1.000 111 T CB 1.616 70.446 68.868 -0.064 0.000 1.103 111 T HN 0.657 nan 8.240 nan 0.000 0.486 112 K N 0.908 121.288 120.400 -0.032 0.000 2.052 112 K HA -0.183 4.137 4.320 0.000 0.000 0.215 112 K C 0.821 177.420 176.600 -0.002 0.000 1.053 112 K CA 1.976 58.258 56.287 -0.009 0.000 0.934 112 K CB -0.179 32.323 32.500 0.003 0.000 0.717 112 K HN 0.590 nan 8.250 nan 0.000 0.450 113 N N 0.851 119.539 118.700 -0.020 0.000 2.279 113 N HA 0.027 4.767 4.740 0.000 0.000 0.226 113 N C 1.064 176.538 175.510 -0.061 0.000 1.126 113 N CA 0.188 53.233 53.050 -0.008 0.000 0.846 113 N CB 0.363 38.851 38.487 0.001 0.000 1.050 113 N HN 0.455 nan 8.380 nan 0.000 0.502 114 M N -1.949 117.546 119.600 -0.174 0.000 2.346 114 M HA -0.019 4.461 4.480 0.000 0.000 0.263 114 M C 0.079 176.122 176.300 -0.428 0.000 1.064 114 M CA 1.588 56.678 55.300 -0.350 0.000 1.083 114 M CB -0.527 31.746 32.600 -0.544 0.000 1.399 114 M HN -0.135 nan 8.290 nan 0.000 0.435 115 F N 1.575 121.531 119.950 0.011 0.000 2.639 115 F HA 0.513 5.041 4.527 0.000 0.000 0.300 115 F C 0.049 175.856 175.800 0.012 0.000 1.109 115 F CA -0.451 57.557 58.000 0.013 0.000 1.335 115 F CB -0.022 38.985 39.000 0.011 0.000 1.014 115 F HN 0.019 nan 8.300 nan 0.000 0.537 116 L N -0.179 121.113 121.223 0.116 0.000 2.333 116 L HA 0.454 4.794 4.340 0.000 0.000 0.269 116 L C -0.246 176.654 176.870 0.049 0.000 1.010 116 L CA -1.347 53.542 54.840 0.082 0.000 0.818 116 L CB 1.462 43.556 42.059 0.060 0.000 1.306 116 L HN -0.034 nan 8.230 nan 0.000 0.430 117 D N -0.011 120.415 120.400 0.044 0.000 2.440 117 D HA 0.084 4.724 4.640 0.000 0.000 0.269 117 D C 0.759 177.072 176.300 0.021 0.000 1.249 117 D CA -0.619 53.399 54.000 0.031 0.000 1.055 117 D CB 0.509 41.328 40.800 0.031 0.000 1.104 117 D HN 0.573 nan 8.370 nan 0.000 0.561 118 K N -1.227 119.182 120.400 0.016 0.000 2.283 118 K HA -0.176 4.144 4.320 0.000 0.000 0.202 118 K C 1.385 177.992 176.600 0.012 0.000 1.048 118 K CA 1.127 57.421 56.287 0.012 0.000 0.948 118 K CB -0.331 32.175 32.500 0.010 0.000 0.742 118 K HN 0.389 nan 8.250 nan 0.000 0.458 119 Q N 0.309 120.118 119.800 0.015 0.000 2.403 119 Q HA 0.091 4.431 4.340 0.000 0.000 0.203 119 Q C 0.475 176.484 176.000 0.016 0.000 0.932 119 Q CA 0.375 56.187 55.803 0.014 0.000 0.945 119 Q CB 0.593 29.339 28.738 0.014 0.000 1.045 119 Q HN 0.669 nan 8.270 nan 0.000 0.511 120 G N 1.588 110.400 108.800 0.020 0.000 2.136 120 G HA2 -0.200 3.760 3.960 0.000 0.000 0.242 120 G HA3 -0.200 3.760 3.960 0.000 0.000 0.242 120 G C -0.261 174.656 174.900 0.028 0.000 0.989 120 G CA -0.194 44.920 45.100 0.023 0.000 0.682 120 G HN 0.245 nan 8.290 nan 0.000 0.522 121 N N -0.124 118.594 118.700 0.030 0.000 2.405 121 N HA 0.467 5.207 4.740 0.000 0.000 0.299 121 N C 0.526 176.063 175.510 0.045 0.000 1.075 121 N CA -0.463 52.606 53.050 0.032 0.000 0.884 121 N CB 2.094 40.596 38.487 0.025 0.000 1.194 121 N HN 0.037 nan 8.380 nan 0.000 0.491 122 V N 1.775 121.717 119.914 0.046 0.000 2.584 122 V HA -0.059 4.061 4.120 0.000 0.000 0.303 122 V C 0.510 176.640 176.094 0.059 0.000 1.035 122 V CA 0.001 62.337 62.300 0.060 0.000 1.172 122 V CB 0.311 32.156 31.823 0.036 0.000 0.896 122 V HN 0.288 nan 8.190 nan 0.000 0.486 123 V N 8.602 128.569 119.914 0.089 0.000 2.387 123 V HA 0.169 4.289 4.120 0.000 0.000 0.260 123 V C -1.918 174.215 176.094 0.065 0.000 1.054 123 V CA -1.595 60.755 62.300 0.082 0.000 0.967 123 V CB 0.620 32.512 31.823 0.115 0.000 1.036 123 V HN 0.819 nan 8.190 nan 0.000 0.481 124 P HA -0.002 nan 4.420 nan 0.000 0.259 124 P C 0.600 177.916 177.300 0.026 0.000 1.163 124 P CA 0.369 63.482 63.100 0.022 0.000 0.760 124 P CB 0.196 31.907 31.700 0.018 0.000 0.762 125 K N 0.550 120.950 120.400 0.001 0.000 3.606 125 K HA -0.221 4.099 4.320 0.000 0.000 0.289 125 K C 1.094 177.703 176.600 0.016 0.000 1.221 125 K CA 0.895 57.184 56.287 0.002 0.000 1.028 125 K CB -2.066 30.452 32.500 0.029 0.000 1.299 125 K HN 0.317 nan 8.250 nan 0.000 0.454 126 L N 1.956 123.210 121.223 0.051 0.000 2.127 126 L HA -0.095 4.245 4.340 0.000 0.000 0.211 126 L C 2.151 179.035 176.870 0.023 0.000 1.089 126 L CA 2.676 57.599 54.840 0.139 0.000 0.757 126 L CB -0.447 41.783 42.059 0.284 0.000 0.899 126 L HN 0.418 nan 8.230 nan 0.000 0.434 127 S N -2.812 112.672 115.700 -0.360 0.000 2.575 127 S HA 0.087 4.557 4.470 0.000 0.000 0.215 127 S C 1.277 175.663 174.600 -0.357 0.000 0.966 127 S CA 0.302 58.005 58.200 -0.829 0.000 0.911 127 S CB -0.123 62.323 63.200 -1.257 0.000 0.780 127 S HN 0.652 nan 8.310 nan 0.000 0.514 128 E N 0.498 120.592 120.200 -0.177 0.000 2.357 128 E HA 0.192 4.542 4.350 0.000 0.000 0.202 128 E C -0.733 175.839 176.600 -0.048 0.000 0.855 128 E CA -0.039 56.296 56.400 -0.109 0.000 1.048 128 E CB 0.124 29.770 29.700 -0.090 0.000 1.037 128 E HN 0.372 nan 8.360 nan 0.000 0.499 129 D N 0.277 120.687 120.400 0.016 0.000 2.192 129 D HA 0.519 5.159 4.640 0.000 0.000 0.246 129 D C 0.264 176.652 176.300 0.147 0.000 1.042 129 D CA 0.488 54.549 54.000 0.102 0.000 0.847 129 D CB 1.723 42.630 40.800 0.179 0.000 1.186 129 D HN 0.258 nan 8.370 nan 0.000 0.461 130 G N 0.407 109.208 108.800 0.000 0.000 2.592 130 G HA2 -0.244 3.716 3.960 0.000 0.000 0.684 130 G HA3 -0.244 3.716 3.960 0.000 0.000 0.684 130 G C 0.032 174.856 174.900 -0.128 0.000 1.291 130 G CA -0.716 44.323 45.100 -0.101 0.000 0.891 130 G HN 0.360 nan 8.290 nan 0.000 0.544 131 Y N -0.439 119.796 120.300 -0.109 0.000 2.293 131 Y HA 0.103 4.653 4.550 0.000 0.000 0.291 131 Y C 2.885 178.802 175.900 0.028 0.000 1.137 131 Y CA 1.630 59.702 58.100 -0.045 0.000 1.202 131 Y CB -0.213 38.235 38.460 -0.020 0.000 0.990 131 Y HN 0.407 nan 8.280 nan 0.000 0.537 132 L N -0.424 120.938 121.223 0.232 0.000 2.478 132 L HA 0.131 4.471 4.340 0.000 0.000 0.223 132 L C 2.079 179.130 176.870 0.301 0.000 1.140 132 L CA 1.014 55.988 54.840 0.224 0.000 0.842 132 L CB -0.559 41.635 42.059 0.225 0.000 0.953 132 L HN 0.104 nan 8.230 nan 0.000 0.452 133 A N -0.755 122.186 122.820 0.202 0.000 2.208 133 A HA 0.488 4.808 4.320 0.000 0.000 0.209 133 A C 1.269 178.899 177.584 0.076 0.000 1.161 133 A CA 0.478 52.589 52.037 0.123 0.000 0.782 133 A CB -0.697 18.296 19.000 -0.013 0.000 0.816 133 A HN 0.358 nan 8.150 nan 0.000 0.477 134 A N -0.105 122.757 122.820 0.070 0.000 2.327 134 A HA 0.602 4.922 4.320 0.000 0.000 0.283 134 A C 0.660 178.285 177.584 0.068 0.000 1.127 134 A CA 0.157 52.214 52.037 0.034 0.000 0.810 134 A CB 0.273 19.269 19.000 -0.006 0.000 1.066 134 A HN 0.667 nan 8.150 nan 0.000 0.492 135 G N -0.240 108.590 108.800 0.049 0.000 2.491 135 G HA2 0.501 4.461 3.960 0.000 0.000 0.327 135 G HA3 0.501 4.461 3.960 0.000 0.000 0.327 135 G C -0.483 174.463 174.900 0.078 0.000 1.189 135 G CA -0.573 44.567 45.100 0.067 0.000 0.956 135 G HN 0.796 nan 8.290 nan 0.000 0.491 136 V N 2.248 122.237 119.914 0.124 0.000 2.446 136 V HA 0.116 4.236 4.120 0.000 0.000 0.276 136 V C -1.779 174.366 176.094 0.085 0.000 1.030 136 V CA -0.850 61.550 62.300 0.167 0.000 1.033 136 V CB 0.880 32.874 31.823 0.286 0.000 0.993 136 V HN 0.485 nan 8.190 nan 0.000 0.477 137 P HA 0.127 nan 4.420 nan 0.000 0.265 137 P C 0.783 177.836 177.300 -0.411 0.000 1.193 137 P CA 0.476 63.523 63.100 -0.088 0.000 0.765 137 P CB 0.735 32.463 31.700 0.047 0.000 0.823 138 G N 1.286 109.795 108.800 -0.485 0.000 3.104 138 G HA2 -0.037 3.923 3.960 0.000 0.000 0.237 138 G HA3 -0.037 3.923 3.960 0.000 0.000 0.237 138 G C 1.167 175.963 174.900 -0.173 0.000 1.035 138 G CA 0.132 44.806 45.100 -0.711 0.000 0.844 138 G HN 0.337 nan 8.290 nan 0.000 0.531 139 T N 1.463 115.935 114.554 -0.136 0.000 2.635 139 T HA -0.189 4.161 4.350 0.000 0.000 0.267 139 T C 2.569 177.005 174.700 -0.440 0.000 1.040 139 T CA 1.818 63.789 62.100 -0.215 0.000 1.156 139 T CB -0.281 68.446 68.868 -0.234 0.000 0.863 139 T HN 0.034 nan 8.240 nan 0.000 0.430 140 V N 1.610 121.266 119.914 -0.431 0.000 2.332 140 V HA -0.202 3.918 4.120 0.000 0.000 0.248 140 V C 2.840 178.906 176.094 -0.046 0.000 1.055 140 V CA 1.776 63.904 62.300 -0.286 0.000 1.038 140 V CB -1.206 30.323 31.823 -0.490 0.000 0.651 140 V HN 0.564 nan 8.190 nan 0.000 0.450 141 A N 0.351 123.225 122.820 0.090 0.000 1.930 141 A HA -0.051 4.269 4.320 0.000 0.000 0.217 141 A C 2.397 179.923 177.584 -0.096 0.000 1.175 141 A CA 1.829 53.903 52.037 0.063 0.000 0.627 141 A CB -1.065 17.954 19.000 0.030 0.000 0.815 141 A HN 0.530 nan 8.150 nan 0.000 0.443 142 G N -0.868 107.747 108.800 -0.309 0.000 2.402 142 G HA2 -0.151 3.809 3.960 0.000 0.000 0.216 142 G HA3 -0.151 3.809 3.960 0.000 0.000 0.216 142 G C 1.528 176.069 174.900 -0.599 0.000 1.162 142 G CA 1.152 45.856 45.100 -0.661 0.000 0.777 142 G HN 0.314 nan 8.290 nan 0.000 0.539 143 M N 0.580 119.838 119.600 -0.570 0.000 2.065 143 M HA -0.051 4.429 4.480 0.000 0.000 0.259 143 M C 2.280 178.526 176.300 -0.089 0.000 1.069 143 M CA 1.418 56.506 55.300 -0.353 0.000 1.110 143 M CB -1.224 31.115 32.600 -0.435 0.000 1.328 143 M HN 0.437 nan 8.290 nan 0.000 0.405 144 E N -0.010 120.183 120.200 -0.013 0.000 2.077 144 E HA -0.140 4.210 4.350 0.000 0.000 0.193 144 E C 1.987 178.624 176.600 0.062 0.000 0.989 144 E CA 1.265 57.702 56.400 0.061 0.000 0.800 144 E CB 0.082 29.834 29.700 0.087 0.000 0.746 144 E HN 0.432 nan 8.360 nan 0.000 0.452 145 A N 1.746 124.586 122.820 0.033 0.000 1.883 145 A HA -0.240 4.080 4.320 0.000 0.000 0.217 145 A C 2.305 180.066 177.584 0.296 0.000 1.186 145 A CA 2.284 54.396 52.037 0.125 0.000 0.624 145 A CB -0.791 18.209 19.000 -0.000 0.000 0.822 145 A HN 0.558 nan 8.150 nan 0.000 0.444 146 M N -1.716 118.017 119.600 0.223 0.000 2.254 146 M HA 0.060 4.540 4.480 0.000 0.000 0.265 146 M C 1.979 178.449 176.300 0.283 0.000 1.066 146 M CA 1.701 57.264 55.300 0.438 0.000 1.123 146 M CB -0.468 32.332 32.600 0.333 0.000 1.388 146 M HN 0.226 nan 8.290 nan 0.000 0.425 147 L N 1.366 122.684 121.223 0.157 0.000 1.994 147 L HA -0.086 4.254 4.340 0.000 0.000 0.208 147 L C 2.341 179.259 176.870 0.081 0.000 1.071 147 L CA 1.969 56.879 54.840 0.116 0.000 0.745 147 L CB -0.652 41.463 42.059 0.092 0.000 0.892 147 L HN 0.276 nan 8.230 nan 0.000 0.431 148 K N -0.704 119.735 120.400 0.066 0.000 2.209 148 K HA -0.214 4.106 4.320 0.000 0.000 0.204 148 K C 2.125 178.688 176.600 -0.062 0.000 1.048 148 K CA 1.434 57.731 56.287 0.017 0.000 0.940 148 K CB -0.048 32.469 32.500 0.029 0.000 0.729 148 K HN 0.315 nan 8.250 nan 0.000 0.451 149 K N -0.462 119.866 120.400 -0.119 0.000 2.166 149 K HA -0.044 4.276 4.320 0.000 0.000 0.201 149 K C 0.706 176.919 176.600 -0.645 0.000 1.052 149 K CA 0.912 56.908 56.287 -0.485 0.000 0.969 149 K CB 0.341 32.362 32.500 -0.797 0.000 0.761 149 K HN 0.051 nan 8.250 nan 0.000 0.459 150 Y N -0.908 119.397 120.300 0.010 0.000 2.563 150 Y HA 0.346 4.896 4.550 0.000 0.000 0.250 150 Y C 0.820 176.735 175.900 0.024 0.000 1.126 150 Y CA -0.480 57.620 58.100 -0.000 0.000 1.231 150 Y CB 0.711 39.177 38.460 0.009 0.000 1.288 150 Y HN 0.001 nan 8.280 nan 0.000 0.537 151 G N 0.125 109.011 108.800 0.145 0.000 2.563 151 G HA2 0.393 4.353 3.960 0.000 0.000 0.283 151 G HA3 0.393 4.353 3.960 0.000 0.000 0.283 151 G C 0.826 175.766 174.900 0.067 0.000 1.309 151 G CA 0.383 45.547 45.100 0.106 0.000 1.022 151 G HN 0.191 nan 8.290 nan 0.000 0.501 152 T N -3.762 110.824 114.554 0.053 0.000 3.046 152 T HA 0.325 4.675 4.350 0.000 0.000 0.270 152 T C 0.608 175.325 174.700 0.028 0.000 0.920 152 T CA -0.030 62.092 62.100 0.036 0.000 0.874 152 T CB 0.243 69.132 68.868 0.034 0.000 1.214 152 T HN 0.380 nan 8.240 nan 0.000 0.536 153 K N 1.145 121.565 120.400 0.032 0.000 2.211 153 K HA 0.621 4.941 4.320 0.000 0.000 0.237 153 K C -0.767 175.846 176.600 0.022 0.000 1.002 153 K CA -0.955 55.346 56.287 0.024 0.000 0.885 153 K CB 1.524 34.039 32.500 0.025 0.000 1.136 153 K HN 0.051 nan 8.250 nan 0.000 0.448 154 K N 1.400 121.808 120.400 0.012 0.000 2.205 154 K HA 0.083 4.403 4.320 0.000 0.000 0.279 154 K C 0.908 177.508 176.600 -0.000 0.000 1.027 154 K CA -0.304 55.986 56.287 0.005 0.000 0.932 154 K CB 0.941 33.439 32.500 -0.004 0.000 1.032 154 K HN 0.361 nan 8.250 nan 0.000 0.466 155 L N 2.679 123.902 121.223 0.000 0.000 2.081 155 L HA -0.248 4.092 4.340 0.000 0.000 0.212 155 L C 2.261 179.086 176.870 -0.076 0.000 1.080 155 L CA 1.878 56.706 54.840 -0.019 0.000 0.754 155 L CB -0.581 41.469 42.059 -0.015 0.000 0.893 155 L HN 0.812 nan 8.230 nan 0.000 0.433 156 S N -1.185 114.477 115.700 -0.063 0.000 2.374 156 S HA -0.294 4.176 4.470 0.000 0.000 0.227 156 S C 1.925 176.482 174.600 -0.073 0.000 1.037 156 S CA 1.967 60.122 58.200 -0.075 0.000 1.024 156 S CB -0.161 63.010 63.200 -0.048 0.000 0.861 156 S HN 0.688 nan 8.310 nan 0.000 0.456 157 Q N 0.365 120.137 119.800 -0.046 0.000 2.163 157 Q HA 0.305 4.645 4.340 0.000 0.000 0.198 157 Q C 2.115 178.095 176.000 -0.034 0.000 0.954 157 Q CA 0.729 56.511 55.803 -0.036 0.000 0.851 157 Q CB -0.244 28.483 28.738 -0.018 0.000 0.928 157 Q HN 0.481 nan 8.270 nan 0.000 0.459 158 L N -0.107 121.101 121.223 -0.024 0.000 2.275 158 L HA -0.037 4.303 4.340 0.000 0.000 0.215 158 L C 1.956 178.814 176.870 -0.019 0.000 1.119 158 L CA 0.765 55.607 54.840 0.002 0.000 0.790 158 L CB -0.110 41.976 42.059 0.045 0.000 0.919 158 L HN 0.257 nan 8.230 nan 0.000 0.443 159 I N -0.934 119.565 120.570 -0.118 0.000 3.603 159 I HA -0.123 4.047 4.170 0.000 0.000 0.297 159 I C 1.607 177.633 176.117 -0.151 0.000 1.269 159 I CA 0.371 61.533 61.300 -0.231 0.000 1.361 159 I CB 0.014 37.684 38.000 -0.549 0.000 1.063 159 I HN 0.185 nan 8.210 nan 0.000 0.448 160 D N 1.811 122.151 120.400 -0.101 0.000 2.123 160 D HA -0.158 4.482 4.640 0.000 0.000 0.196 160 D C -0.569 175.698 176.300 -0.054 0.000 0.992 160 D CA 1.508 55.464 54.000 -0.074 0.000 0.833 160 D CB -1.577 39.192 40.800 -0.052 0.000 0.954 160 D HN 0.317 nan 8.370 nan 0.000 0.455 161 P HA -0.112 nan 4.420 nan 0.000 0.215 161 P C 1.284 178.563 177.300 -0.036 0.000 1.153 161 P CA 1.925 65.008 63.100 -0.027 0.000 0.853 161 P CB -0.043 31.648 31.700 -0.014 0.000 0.788 162 A N -0.735 122.064 122.820 -0.035 0.000 1.902 162 A HA -0.178 4.142 4.320 0.000 0.000 0.217 162 A C 2.221 179.772 177.584 -0.055 0.000 1.181 162 A CA 1.435 53.450 52.037 -0.036 0.000 0.623 162 A CB -1.610 17.399 19.000 0.014 0.000 0.818 162 A HN 0.097 nan 8.150 nan 0.000 0.443 163 I N -0.468 120.060 120.570 -0.071 0.000 2.208 163 I HA -0.289 3.881 4.170 0.000 0.000 0.245 163 I C 2.565 178.649 176.117 -0.055 0.000 1.097 163 I CA 1.937 63.193 61.300 -0.073 0.000 1.363 163 I CB -0.298 37.651 38.000 -0.085 0.000 1.051 163 I HN 0.410 nan 8.210 nan 0.000 0.413 164 K N 1.394 121.768 120.400 -0.044 0.000 2.063 164 K HA -0.185 4.135 4.320 0.000 0.000 0.208 164 K C 2.154 178.743 176.600 -0.018 0.000 1.048 164 K CA 1.412 57.681 56.287 -0.029 0.000 0.928 164 K CB -0.059 32.429 32.500 -0.021 0.000 0.713 164 K HN 0.278 nan 8.250 nan 0.000 0.442 165 L N 0.126 121.336 121.223 -0.022 0.000 2.093 165 L HA -0.106 4.235 4.340 0.000 0.000 0.208 165 L C 2.572 179.454 176.870 0.020 0.000 1.085 165 L CA 1.042 55.885 54.840 0.005 0.000 0.755 165 L CB -0.408 41.614 42.059 -0.060 0.000 0.904 165 L HN 0.290 nan 8.230 nan 0.000 0.435 166 A N -0.140 122.658 122.820 -0.037 0.000 1.897 166 A HA -0.163 4.157 4.320 0.000 0.000 0.215 166 A C 2.149 179.673 177.584 -0.099 0.000 1.181 166 A CA 1.306 53.292 52.037 -0.085 0.000 0.620 166 A CB -0.253 18.686 19.000 -0.101 0.000 0.821 166 A HN 0.432 nan 8.150 nan 0.000 0.443 167 E N -0.162 119.998 120.200 -0.067 0.000 2.051 167 E HA -0.101 4.249 4.350 0.000 0.000 0.189 167 E C 1.575 178.150 176.600 -0.042 0.000 0.979 167 E CA 1.202 57.567 56.400 -0.058 0.000 0.803 167 E CB -0.239 29.434 29.700 -0.045 0.000 0.761 167 E HN 0.723 nan 8.360 nan 0.000 0.451 168 N N 0.038 118.726 118.700 -0.021 0.000 2.415 168 N HA 0.059 4.799 4.740 0.000 0.000 0.176 168 N C 0.504 176.017 175.510 0.006 0.000 1.042 168 N CA 0.189 53.237 53.050 -0.003 0.000 0.902 168 N CB 0.677 39.170 38.487 0.010 0.000 0.986 168 N HN 0.093 nan 8.380 nan 0.000 0.447 169 G N 0.786 109.594 108.800 0.012 0.000 2.730 169 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 169 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 169 G C -1.202 173.783 174.900 0.142 0.000 1.343 169 G CA -0.317 44.794 45.100 0.018 0.000 0.826 169 G HN 0.336 nan 8.290 nan 0.000 0.582 170 Y N -2.508 117.808 120.300 0.027 0.000 2.644 170 Y HA 0.869 5.419 4.550 0.000 0.000 0.338 170 Y C 0.144 176.111 175.900 0.112 0.000 1.119 170 Y CA -1.219 56.917 58.100 0.060 0.000 1.060 170 Y CB 0.896 39.378 38.460 0.037 0.000 1.294 170 Y HN 1.813 nan 8.280 nan 0.000 0.472 171 A N 2.740 125.679 122.820 0.198 0.000 2.362 171 A HA 0.523 4.843 4.320 0.000 0.000 0.276 171 A C -0.281 177.394 177.584 0.151 0.000 1.153 171 A CA -0.596 51.509 52.037 0.115 0.000 0.813 171 A CB -0.284 18.799 19.000 0.139 0.000 1.081 171 A HN 0.598 nan 8.150 nan 0.000 0.507 172 I N 2.991 123.581 120.570 0.034 0.000 2.618 172 I HA 0.021 4.191 4.170 0.000 0.000 0.284 172 I C 1.319 177.511 176.117 0.125 0.000 1.146 172 I CA 0.695 62.035 61.300 0.066 0.000 1.425 172 I CB 0.369 38.378 38.000 0.015 0.000 1.383 172 I HN 0.831 nan 8.210 nan 0.000 0.562 173 S N 5.407 121.200 115.700 0.155 0.000 2.681 173 S HA 0.168 4.638 4.470 0.000 0.000 0.270 173 S C 0.834 175.476 174.600 0.070 0.000 1.209 173 S CA -0.489 57.768 58.200 0.096 0.000 0.988 173 S CB 1.722 64.955 63.200 0.056 0.000 1.006 173 S HN 0.685 nan 8.310 nan 0.000 0.558 174 Q N 0.229 120.056 119.800 0.044 0.000 2.050 174 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 174 Q C 2.250 178.275 176.000 0.042 0.000 0.980 174 Q CA 1.439 57.266 55.803 0.040 0.000 0.840 174 Q CB -0.209 28.544 28.738 0.025 0.000 0.898 174 Q HN 0.743 nan 8.270 nan 0.000 0.424 175 R N 0.789 121.308 120.500 0.031 0.000 2.081 175 R HA -0.178 4.162 4.340 0.000 0.000 0.235 175 R C 2.140 178.478 176.300 0.062 0.000 1.131 175 R CA 2.260 58.381 56.100 0.034 0.000 0.960 175 R CB -0.553 29.754 30.300 0.013 0.000 0.856 175 R HN 0.461 nan 8.270 nan 0.000 0.436 176 Q N -0.745 119.105 119.800 0.083 0.000 2.124 176 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 176 Q C 1.781 177.840 176.000 0.098 0.000 0.977 176 Q CA 1.809 57.682 55.803 0.116 0.000 0.850 176 Q CB -0.218 28.617 28.738 0.162 0.000 0.901 176 Q HN 0.444 nan 8.270 nan 0.000 0.429 177 A N 0.616 123.489 122.820 0.088 0.000 1.933 177 A HA -0.211 4.109 4.320 0.000 0.000 0.218 177 A C 1.763 179.402 177.584 0.091 0.000 1.175 177 A CA 1.544 53.639 52.037 0.096 0.000 0.628 177 A CB -0.442 18.610 19.000 0.088 0.000 0.814 177 A HN 0.534 nan 8.150 nan 0.000 0.444 178 E N -0.574 119.669 120.200 0.072 0.000 2.031 178 E HA -0.162 4.188 4.350 0.000 0.000 0.193 178 E C 2.328 178.962 176.600 0.058 0.000 0.994 178 E CA 1.849 58.284 56.400 0.058 0.000 0.800 178 E CB -0.344 29.382 29.700 0.043 0.000 0.752 178 E HN 0.839 nan 8.360 nan 0.000 0.447 179 T N -0.215 114.375 114.554 0.061 0.000 2.867 179 T HA -0.095 4.255 4.350 0.000 0.000 0.268 179 T C 2.023 176.754 174.700 0.052 0.000 1.057 179 T CA 0.671 62.798 62.100 0.044 0.000 1.136 179 T CB -0.349 68.551 68.868 0.053 0.000 0.874 179 T HN 0.029 nan 8.240 nan 0.000 0.466 180 L N 0.551 121.841 121.223 0.112 0.000 2.056 180 L HA 0.004 4.344 4.340 0.000 0.000 0.207 180 L C 3.060 180.059 176.870 0.214 0.000 1.078 180 L CA 1.559 56.525 54.840 0.211 0.000 0.749 180 L CB -0.485 41.706 42.059 0.221 0.000 0.901 180 L HN 0.270 nan 8.230 nan 0.000 0.433 181 K N 0.464 120.962 120.400 0.164 0.000 2.032 181 K HA -0.216 4.104 4.320 0.000 0.000 0.209 181 K C 1.891 178.545 176.600 0.090 0.000 1.048 181 K CA 1.647 58.025 56.287 0.151 0.000 0.927 181 K CB 0.011 32.575 32.500 0.107 0.000 0.712 181 K HN 0.337 nan 8.250 nan 0.000 0.441 182 E N -0.526 119.695 120.200 0.036 0.000 2.265 182 E HA -0.151 4.199 4.350 0.000 0.000 0.196 182 E C 1.437 177.990 176.600 -0.077 0.000 0.996 182 E CA 0.876 57.268 56.400 -0.013 0.000 0.832 182 E CB 0.038 29.725 29.700 -0.022 0.000 0.756 182 E HN 0.383 nan 8.360 nan 0.000 0.491 183 A N 1.046 123.774 122.820 -0.153 0.000 2.275 183 A HA 0.049 4.369 4.320 0.000 0.000 0.212 183 A C 1.822 179.163 177.584 -0.404 0.000 1.201 183 A CA -0.106 51.679 52.037 -0.420 0.000 0.843 183 A CB -0.177 18.342 19.000 -0.802 0.000 0.873 183 A HN 0.047 nan 8.150 nan 0.000 0.492 184 R N 0.848 121.352 120.500 0.006 0.000 2.136 184 R HA -0.268 4.072 4.340 0.000 0.000 0.242 184 R C 2.059 178.511 176.300 0.253 0.000 1.131 184 R CA 2.274 58.578 56.100 0.339 0.000 0.937 184 R CB -0.368 30.119 30.300 0.312 0.000 0.863 184 R HN 0.688 nan 8.270 nan 0.000 0.435 185 E N 0.061 120.310 120.200 0.083 0.000 2.118 185 E HA -0.252 4.098 4.350 0.000 0.000 0.195 185 E C 2.008 178.621 176.600 0.022 0.000 0.992 185 E CA 1.419 57.846 56.400 0.045 0.000 0.804 185 E CB 0.010 29.711 29.700 0.002 0.000 0.741 185 E HN 0.433 nan 8.360 nan 0.000 0.458 186 R N -0.751 119.717 120.500 -0.052 0.000 2.073 186 R HA -0.068 4.272 4.340 0.000 0.000 0.229 186 R C 2.326 178.685 176.300 0.099 0.000 1.120 186 R CA 1.327 57.401 56.100 -0.044 0.000 0.967 186 R CB -0.345 29.859 30.300 -0.160 0.000 0.862 186 R HN 0.193 nan 8.270 nan 0.000 0.436 187 F N 1.369 121.386 119.950 0.111 0.000 2.095 187 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 187 F C 2.195 178.103 175.800 0.180 0.000 1.104 187 F CA 0.947 59.017 58.000 0.117 0.000 1.232 187 F CB -0.834 38.083 39.000 -0.139 0.000 0.987 187 F HN -0.067 nan 8.300 nan 0.000 0.475 188 L N -0.207 121.266 121.223 0.416 0.000 2.189 188 L HA -0.262 4.078 4.340 0.000 0.000 0.214 188 L C 2.230 179.102 176.870 0.003 0.000 1.097 188 L CA 1.311 56.272 54.840 0.202 0.000 0.764 188 L CB -0.654 41.463 42.059 0.097 0.000 0.900 188 L HN 0.147 nan 8.230 nan 0.000 0.436 189 K N -0.796 119.511 120.400 -0.156 0.000 2.211 189 K HA -0.094 4.226 4.320 0.000 0.000 0.203 189 K C -0.438 175.761 176.600 -0.668 0.000 1.050 189 K CA 0.867 56.844 56.287 -0.517 0.000 0.945 189 K CB 0.017 31.973 32.500 -0.908 0.000 0.732 189 K HN 0.170 nan 8.250 nan 0.000 0.451 190 Y N -0.284 120.123 120.300 0.178 0.000 2.350 190 Y HA 0.075 4.626 4.550 0.000 0.000 0.338 190 Y C 1.337 177.334 175.900 0.162 0.000 0.961 190 Y CA -1.113 57.105 58.100 0.197 0.000 1.100 190 Y CB 1.729 40.339 38.460 0.249 0.000 1.179 190 Y HN -0.074 nan 8.280 nan 0.000 0.454 191 S N 0.314 116.162 115.700 0.247 0.000 2.370 191 S HA -0.250 4.220 4.470 0.000 0.000 0.226 191 S C 1.987 176.651 174.600 0.107 0.000 1.033 191 S CA 1.673 59.962 58.200 0.149 0.000 1.011 191 S CB -0.791 62.475 63.200 0.109 0.000 0.852 191 S HN 0.759 nan 8.310 nan 0.000 0.457 192 S N 2.258 118.054 115.700 0.160 0.000 2.359 192 S HA -0.117 4.353 4.470 0.000 0.000 0.224 192 S C 2.055 176.671 174.600 0.026 0.000 1.035 192 S CA 1.469 59.702 58.200 0.056 0.000 1.018 192 S CB -1.210 62.134 63.200 0.240 0.000 0.876 192 S HN 0.540 nan 8.310 nan 0.000 0.448 193 S N 1.865 117.711 115.700 0.243 0.000 2.406 193 S HA 0.064 4.534 4.470 0.000 0.000 0.228 193 S C 1.838 176.478 174.600 0.067 0.000 1.020 193 S CA 0.910 59.281 58.200 0.284 0.000 0.965 193 S CB -0.271 63.160 63.200 0.386 0.000 0.798 193 S HN 0.546 nan 8.310 nan 0.000 0.488 194 K N 1.255 121.730 120.400 0.125 0.000 2.147 194 K HA -0.095 4.225 4.320 0.000 0.000 0.205 194 K C 2.189 178.885 176.600 0.159 0.000 1.049 194 K CA 1.060 57.477 56.287 0.216 0.000 0.936 194 K CB -0.066 32.537 32.500 0.170 0.000 0.722 194 K HN 0.263 nan 8.250 nan 0.000 0.446 195 K N -0.072 120.309 120.400 -0.033 0.000 2.116 195 K HA -0.111 4.209 4.320 0.000 0.000 0.203 195 K C 1.560 178.068 176.600 -0.153 0.000 1.052 195 K CA 1.125 57.331 56.287 -0.135 0.000 0.952 195 K CB 0.064 32.351 32.500 -0.355 0.000 0.729 195 K HN 0.040 nan 8.250 nan 0.000 0.446 196 Y N -0.800 119.418 120.300 -0.137 0.000 2.314 196 Y HA 0.060 4.610 4.550 -0.000 0.000 0.294 196 Y C 1.195 176.728 175.900 -0.611 0.000 1.119 196 Y CA 0.548 58.394 58.100 -0.423 0.000 1.179 196 Y CB 0.054 38.084 38.460 -0.717 0.000 1.025 196 Y HN -0.023 nan 8.280 nan 0.000 0.541 197 F N -1.913 117.975 119.950 -0.103 0.000 2.641 197 F HA 0.290 4.817 4.527 -0.000 0.000 0.302 197 F C -0.574 175.012 175.800 -0.357 0.000 1.098 197 F CA -0.520 57.221 58.000 -0.431 0.000 1.318 197 F CB -0.044 38.222 39.000 -1.224 0.000 1.035 197 F HN -0.262 nan 8.300 nan 0.000 0.551 198 F N 0.178 120.255 119.950 0.211 0.000 2.563 198 F HA 0.463 4.990 4.527 0.000 0.000 0.316 198 F C 0.468 176.272 175.800 0.006 0.000 1.076 198 F CA -1.971 56.097 58.000 0.114 0.000 0.921 198 F CB 1.341 40.387 39.000 0.077 0.000 1.209 198 F HN -0.330 nan 8.300 nan 0.000 0.462 199 K N 0.517 120.837 120.400 -0.134 0.000 2.136 199 K HA 0.202 4.522 4.320 0.000 0.000 0.237 199 K C -0.090 176.507 176.600 -0.005 0.000 1.048 199 K CA -0.860 55.282 56.287 -0.241 0.000 0.880 199 K CB 0.528 32.762 32.500 -0.443 0.000 1.105 199 K HN 0.490 nan 8.250 nan 0.000 0.507 200 K N 0.134 120.525 120.400 -0.016 0.000 2.489 200 K HA -0.052 4.268 4.320 0.000 0.000 0.278 200 K C 0.467 177.046 176.600 -0.033 0.000 1.000 200 K CA 1.154 57.441 56.287 0.001 0.000 1.012 200 K CB 0.046 32.538 32.500 -0.013 0.000 0.903 200 K HN 0.772 nan 8.250 nan 0.000 0.485 201 G N 3.654 112.418 108.800 -0.061 0.000 2.132 201 G HA2 -0.275 3.685 3.960 0.000 0.000 0.234 201 G HA3 -0.275 3.685 3.960 0.000 0.000 0.234 201 G C 0.029 174.849 174.900 -0.134 0.000 0.989 201 G CA 0.387 45.393 45.100 -0.157 0.000 0.676 201 G HN 1.143 nan 8.290 nan 0.000 0.522 202 H N -2.022 116.967 119.070 -0.136 0.000 2.958 202 H HA -0.152 4.404 4.556 -0.000 0.000 0.274 202 H C 0.839 175.906 175.328 -0.435 0.000 1.184 202 H CA 0.332 56.158 56.048 -0.369 0.000 1.143 202 H CB -1.348 28.171 29.762 -0.406 0.000 1.297 202 H HN 0.560 nan 8.280 nan 0.000 0.356 203 L N 1.948 123.115 121.223 -0.093 0.000 2.371 203 L HA 0.141 4.481 4.340 0.000 0.000 0.272 203 L C 0.861 177.731 176.870 -0.000 0.000 1.124 203 L CA -0.261 54.527 54.840 -0.087 0.000 0.816 203 L CB 0.597 42.602 42.059 -0.090 0.000 1.129 203 L HN 0.127 nan 8.230 nan 0.000 0.448 204 D N 1.454 121.890 120.400 0.060 0.000 2.414 204 D HA 0.070 4.710 4.640 0.000 0.000 0.242 204 D C -0.382 175.963 176.300 0.075 0.000 1.129 204 D CA 0.169 54.293 54.000 0.207 0.000 0.885 204 D CB 0.688 41.601 40.800 0.189 0.000 1.198 204 D HN 0.192 nan 8.370 nan 0.000 0.437 205 Y N 1.235 121.598 120.300 0.106 0.000 2.497 205 Y HA -0.009 4.541 4.550 0.000 0.000 0.334 205 Y C 1.262 177.176 175.900 0.023 0.000 1.199 205 Y CA 0.373 58.481 58.100 0.014 0.000 1.425 205 Y CB 0.613 39.000 38.460 -0.121 0.000 1.291 205 Y HN 0.051 nan 8.280 nan 0.000 0.562 206 Q N 1.946 121.837 119.800 0.152 0.000 2.248 206 Q HA 0.168 4.508 4.340 0.000 0.000 0.263 206 Q C -0.563 175.501 176.000 0.107 0.000 1.007 206 Q CA -0.973 54.892 55.803 0.104 0.000 0.877 206 Q CB 1.626 30.401 28.738 0.061 0.000 1.315 206 Q HN 0.674 nan 8.270 nan 0.000 0.454 207 E N -0.256 119.993 120.200 0.082 0.000 2.529 207 E HA 0.098 4.448 4.350 0.000 0.000 0.259 207 E C 0.469 177.112 176.600 0.071 0.000 0.966 207 E CA 1.149 57.593 56.400 0.073 0.000 0.937 207 E CB 0.002 29.737 29.700 0.058 0.000 0.923 207 E HN 0.815 nan 8.360 nan 0.000 0.468 208 G N 4.235 113.080 108.800 0.076 0.000 2.258 208 G HA2 -0.225 3.735 3.960 0.000 0.000 0.233 208 G HA3 -0.225 3.735 3.960 0.000 0.000 0.233 208 G C -0.119 174.829 174.900 0.079 0.000 1.006 208 G CA 0.082 45.225 45.100 0.072 0.000 0.620 208 G HN 0.648 nan 8.290 nan 0.000 0.511 209 D N 0.563 121.024 120.400 0.103 0.000 2.423 209 D HA 0.405 5.045 4.640 0.000 0.000 0.238 209 D C 0.502 176.870 176.300 0.114 0.000 1.142 209 D CA -0.137 53.947 54.000 0.139 0.000 0.884 209 D CB 1.354 42.306 40.800 0.253 0.000 1.199 209 D HN 0.320 nan 8.370 nan 0.000 0.438 210 L N 3.167 124.459 121.223 0.114 0.000 2.290 210 L HA 0.296 4.636 4.340 0.000 0.000 0.284 210 L C -1.073 175.854 176.870 0.096 0.000 1.078 210 L CA -0.374 54.501 54.840 0.057 0.000 0.815 210 L CB 0.344 42.437 42.059 0.058 0.000 1.162 210 L HN 0.136 nan 8.230 nan 0.000 0.435 211 F N 6.323 126.063 119.950 -0.350 0.000 2.388 211 F HA 0.575 5.102 4.527 0.000 0.000 0.358 211 F C -0.765 174.841 175.800 -0.323 0.000 1.122 211 F CA -0.865 56.842 58.000 -0.488 0.000 1.056 211 F CB 1.104 39.549 39.000 -0.926 0.000 1.155 211 F HN 0.181 nan 8.300 nan 0.000 0.461 212 V N 6.395 126.084 119.914 -0.374 0.000 2.513 212 V HA 0.397 4.517 4.120 0.000 0.000 0.299 212 V C -0.671 175.078 176.094 -0.575 0.000 1.035 212 V CA -0.641 61.437 62.300 -0.369 0.000 0.889 212 V CB 1.786 33.531 31.823 -0.131 0.000 0.988 212 V HN 0.643 nan 8.190 nan 0.000 0.440 213 Q N 3.680 123.182 119.800 -0.496 0.000 2.798 213 Q HA 0.345 4.685 4.340 0.000 0.000 0.250 213 Q C 0.503 176.352 176.000 -0.253 0.000 1.006 213 Q CA -0.429 55.096 55.803 -0.462 0.000 0.759 213 Q CB 1.423 29.822 28.738 -0.565 0.000 1.201 213 Q HN 0.606 nan 8.270 nan 0.000 0.486 214 K N 0.598 120.903 120.400 -0.158 0.000 2.026 214 K HA -0.155 4.165 4.320 0.000 0.000 0.208 214 K C 0.672 177.221 176.600 -0.086 0.000 1.048 214 K CA 1.364 57.595 56.287 -0.094 0.000 0.929 214 K CB 0.274 32.748 32.500 -0.044 0.000 0.713 214 K HN 0.393 nan 8.250 nan 0.000 0.439 215 D N 1.080 121.434 120.400 -0.076 0.000 2.144 215 D HA -0.143 4.497 4.640 0.000 0.000 0.199 215 D C 1.776 177.988 176.300 -0.147 0.000 0.984 215 D CA 0.632 54.587 54.000 -0.074 0.000 0.834 215 D CB -0.159 40.633 40.800 -0.012 0.000 0.955 215 D HN 0.002 nan 8.370 nan 0.000 0.465 216 L N 0.672 121.756 121.223 -0.232 0.000 2.083 216 L HA -0.033 4.307 4.340 0.000 0.000 0.209 216 L C 2.021 178.821 176.870 -0.116 0.000 1.083 216 L CA 1.613 56.340 54.840 -0.188 0.000 0.752 216 L CB -0.744 41.181 42.059 -0.223 0.000 0.899 216 L HN -0.023 nan 8.230 nan 0.000 0.433 217 A N -0.666 122.085 122.820 -0.116 0.000 1.930 217 A HA -0.244 4.076 4.320 0.000 0.000 0.217 217 A C 2.451 179.992 177.584 -0.072 0.000 1.175 217 A CA 1.832 53.816 52.037 -0.089 0.000 0.627 217 A CB -0.579 18.370 19.000 -0.085 0.000 0.815 217 A HN 0.505 nan 8.150 nan 0.000 0.443 218 K N -0.858 119.503 120.400 -0.065 0.000 2.057 218 K HA -0.127 4.193 4.320 0.000 0.000 0.207 218 K C 1.977 178.551 176.600 -0.042 0.000 1.049 218 K CA 1.835 58.094 56.287 -0.047 0.000 0.931 218 K CB -0.284 32.195 32.500 -0.036 0.000 0.714 218 K HN 0.433 nan 8.250 nan 0.000 0.440 219 T N 1.722 116.251 114.554 -0.042 0.000 2.777 219 T HA -0.070 4.280 4.350 0.000 0.000 0.266 219 T C 1.743 176.437 174.700 -0.009 0.000 1.040 219 T CA 1.115 63.207 62.100 -0.013 0.000 1.141 219 T CB -0.082 68.791 68.868 0.007 0.000 0.868 219 T HN 0.157 nan 8.240 nan 0.000 0.444 220 L N 1.167 122.365 121.223 -0.041 0.000 2.131 220 L HA -0.081 4.259 4.340 0.000 0.000 0.210 220 L C 2.588 179.386 176.870 -0.119 0.000 1.092 220 L CA 0.849 55.634 54.840 -0.092 0.000 0.759 220 L CB -0.512 41.484 42.059 -0.105 0.000 0.903 220 L HN 0.247 nan 8.230 nan 0.000 0.435 221 N N -0.511 118.139 118.700 -0.084 0.000 2.270 221 N HA -0.151 4.589 4.740 0.000 0.000 0.181 221 N C 1.877 177.350 175.510 -0.061 0.000 1.016 221 N CA 0.883 53.887 53.050 -0.077 0.000 0.870 221 N CB 0.028 38.480 38.487 -0.058 0.000 0.979 221 N HN 0.387 nan 8.380 nan 0.000 0.431 222 Q N 0.705 120.480 119.800 -0.042 0.000 2.119 222 Q HA -0.005 4.335 4.340 0.000 0.000 0.201 222 Q C 2.216 178.204 176.000 -0.019 0.000 0.972 222 Q CA 0.739 56.529 55.803 -0.022 0.000 0.847 222 Q CB -0.125 28.608 28.738 -0.008 0.000 0.903 222 Q HN 0.481 nan 8.270 nan 0.000 0.433 223 I N 0.735 121.285 120.570 -0.033 0.000 2.353 223 I HA -0.232 3.938 4.170 0.000 0.000 0.248 223 I C 2.538 178.591 176.117 -0.106 0.000 1.119 223 I CA 0.907 62.178 61.300 -0.048 0.000 1.417 223 I CB -0.256 37.691 38.000 -0.088 0.000 1.078 223 I HN 0.138 nan 8.210 nan 0.000 0.421 224 K N 0.768 121.082 120.400 -0.143 0.000 2.097 224 K HA -0.162 4.158 4.320 0.000 0.000 0.206 224 K C 1.905 178.458 176.600 -0.079 0.000 1.049 224 K CA 1.824 58.026 56.287 -0.142 0.000 0.933 224 K CB -0.002 32.415 32.500 -0.139 0.000 0.717 224 K HN 0.215 nan 8.250 nan 0.000 0.442 225 T N 0.774 115.296 114.554 -0.055 0.000 2.939 225 T HA 0.091 4.441 4.350 0.000 0.000 0.254 225 T C 1.472 176.163 174.700 -0.014 0.000 1.041 225 T CA 0.744 62.826 62.100 -0.031 0.000 1.142 225 T CB 0.172 69.025 68.868 -0.025 0.000 0.874 225 T HN 0.156 nan 8.240 nan 0.000 0.452 226 L N 0.135 121.356 121.223 -0.004 0.000 2.693 226 L HA 0.405 4.745 4.340 0.000 0.000 0.235 226 L C 1.453 178.345 176.870 0.036 0.000 1.127 226 L CA -0.232 54.619 54.840 0.018 0.000 0.914 226 L CB -0.355 41.721 42.059 0.028 0.000 1.193 226 L HN 0.422 nan 8.230 nan 0.000 0.502 227 G N 0.866 109.681 108.800 0.025 0.000 2.593 227 G HA2 -0.329 3.631 3.960 0.000 0.000 0.237 227 G HA3 -0.329 3.631 3.960 0.000 0.000 0.237 227 G C 0.822 175.786 174.900 0.108 0.000 1.312 227 G CA 0.105 45.235 45.100 0.049 0.000 0.896 227 G HN 0.192 nan 8.290 nan 0.000 0.574 228 A N -0.498 122.417 122.820 0.159 0.000 2.032 228 A HA -0.061 4.259 4.320 0.000 0.000 0.221 228 A C 2.221 180.018 177.584 0.354 0.000 1.165 228 A CA 2.529 54.737 52.037 0.286 0.000 0.645 228 A CB -0.485 18.691 19.000 0.292 0.000 0.807 228 A HN 0.763 nan 8.150 nan 0.000 0.453 229 K N -0.795 119.740 120.400 0.226 0.000 2.283 229 K HA -0.062 4.258 4.320 0.000 0.000 0.202 229 K C 1.848 178.540 176.600 0.153 0.000 1.048 229 K CA 0.759 57.165 56.287 0.198 0.000 0.948 229 K CB -0.315 32.257 32.500 0.121 0.000 0.742 229 K HN 0.475 nan 8.250 nan 0.000 0.458 230 G N 0.020 108.898 108.800 0.130 0.000 2.598 230 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 230 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 230 G C 1.073 176.025 174.900 0.087 0.000 1.131 230 G CA 0.198 45.346 45.100 0.081 0.000 0.785 230 G HN 0.257 nan 8.290 nan 0.000 0.539 231 F N -1.027 118.883 119.950 -0.065 0.000 2.537 231 F HA 0.327 4.854 4.527 0.000 0.000 0.277 231 F C 1.899 177.520 175.800 -0.297 0.000 1.013 231 F CA -0.050 57.810 58.000 -0.234 0.000 1.332 231 F CB 0.377 39.131 39.000 -0.411 0.000 1.108 231 F HN 0.065 nan 8.300 nan 0.000 0.679 232 Y N 0.915 121.339 120.300 0.206 0.000 2.544 232 Y HA 0.201 4.752 4.550 0.000 0.000 0.286 232 Y C 0.651 176.567 175.900 0.027 0.000 1.141 232 Y CA 0.393 58.562 58.100 0.115 0.000 1.299 232 Y CB -0.257 38.329 38.460 0.210 0.000 1.030 232 Y HN 0.108 nan 8.280 nan 0.000 0.543 233 Q N -1.972 117.894 119.800 0.111 0.000 2.857 233 Q HA 0.523 4.863 4.340 0.000 0.000 0.319 233 Q C 0.402 176.407 176.000 0.008 0.000 0.963 233 Q CA -0.499 55.342 55.803 0.063 0.000 0.770 233 Q CB 2.355 31.148 28.738 0.091 0.000 1.492 233 Q HN 0.218 nan 8.270 nan 0.000 0.493 234 G N 0.415 109.220 108.800 0.009 0.000 2.552 234 G HA2 -0.380 3.580 3.960 0.000 0.000 0.265 234 G HA3 -0.380 3.580 3.960 0.000 0.000 0.265 234 G C 0.484 175.368 174.900 -0.028 0.000 1.234 234 G CA 0.715 45.812 45.100 -0.005 0.000 0.944 234 G HN 0.663 nan 8.290 nan 0.000 0.568 235 Q N -0.837 118.946 119.800 -0.029 0.000 2.077 235 Q HA -0.094 4.246 4.340 0.000 0.000 0.206 235 Q C 2.973 178.933 176.000 -0.067 0.000 0.989 235 Q CA 2.316 58.097 55.803 -0.037 0.000 0.853 235 Q CB -0.303 28.418 28.738 -0.028 0.000 0.907 235 Q HN 0.510 nan 8.270 nan 0.000 0.418 236 V N 0.892 120.746 119.914 -0.101 0.000 2.343 236 V HA -0.278 3.842 4.120 0.000 0.000 0.247 236 V C 2.281 178.234 176.094 -0.236 0.000 1.051 236 V CA 1.761 63.952 62.300 -0.183 0.000 1.036 236 V CB -1.052 30.616 31.823 -0.258 0.000 0.654 236 V HN 0.414 nan 8.190 nan 0.000 0.451 237 A N -0.641 122.055 122.820 -0.207 0.000 1.940 237 A HA -0.226 4.094 4.320 0.000 0.000 0.219 237 A C 2.246 179.770 177.584 -0.100 0.000 1.176 237 A CA 1.745 53.679 52.037 -0.171 0.000 0.631 237 A CB -0.429 18.523 19.000 -0.080 0.000 0.814 237 A HN 0.494 nan 8.150 nan 0.000 0.446 238 E N 0.028 120.187 120.200 -0.068 0.000 2.051 238 E HA -0.133 4.217 4.350 0.000 0.000 0.192 238 E C 2.080 178.658 176.600 -0.036 0.000 0.991 238 E CA 0.974 57.351 56.400 -0.038 0.000 0.799 238 E CB -0.415 29.270 29.700 -0.025 0.000 0.748 238 E HN 0.685 nan 8.360 nan 0.000 0.449 239 L N 0.415 121.609 121.223 -0.048 0.000 2.042 239 L HA -0.194 4.146 4.340 0.000 0.000 0.210 239 L C 2.535 179.395 176.870 -0.017 0.000 1.076 239 L CA 0.907 55.731 54.840 -0.026 0.000 0.749 239 L CB -0.419 41.621 42.059 -0.032 0.000 0.893 239 L HN 0.121 nan 8.230 nan 0.000 0.432 240 I N -0.307 120.224 120.570 -0.064 0.000 2.113 240 I HA -0.305 3.865 4.170 0.000 0.000 0.238 240 I C 2.654 178.776 176.117 0.008 0.000 1.070 240 I CA 1.528 62.801 61.300 -0.044 0.000 1.332 240 I CB -0.333 37.585 38.000 -0.137 0.000 1.044 240 I HN 0.313 nan 8.210 nan 0.000 0.402 241 E N 1.459 121.654 120.200 -0.009 0.000 2.085 241 E HA -0.308 4.042 4.350 0.000 0.000 0.194 241 E C 2.235 178.841 176.600 0.011 0.000 0.994 241 E CA 1.536 57.941 56.400 0.009 0.000 0.801 241 E CB 0.006 29.708 29.700 0.003 0.000 0.743 241 E HN 0.298 nan 8.360 nan 0.000 0.453 242 K N 0.329 120.732 120.400 0.005 0.000 2.026 242 K HA -0.213 4.108 4.320 0.000 0.000 0.208 242 K C 1.896 178.495 176.600 -0.001 0.000 1.048 242 K CA 1.899 58.187 56.287 0.002 0.000 0.929 242 K CB -0.146 32.356 32.500 0.003 0.000 0.713 242 K HN 0.032 nan 8.250 nan 0.000 0.439 243 D N -0.049 120.369 120.400 0.029 0.000 2.178 243 D HA -0.116 4.524 4.640 0.000 0.000 0.202 243 D C 1.915 178.181 176.300 -0.057 0.000 0.974 243 D CA 0.846 54.867 54.000 0.036 0.000 0.841 243 D CB 0.147 41.059 40.800 0.187 0.000 0.953 243 D HN 0.174 nan 8.370 nan 0.000 0.478 244 M N 0.240 119.864 119.600 0.039 0.000 2.077 244 M HA -0.113 4.367 4.480 0.000 0.000 0.261 244 M C 2.036 178.299 176.300 -0.063 0.000 1.070 244 M CA 1.310 56.633 55.300 0.038 0.000 1.125 244 M CB -0.632 32.023 32.600 0.090 0.000 1.339 244 M HN 0.015 nan 8.290 nan 0.000 0.409 245 K N 0.090 120.467 120.400 -0.039 0.000 2.032 245 K HA -0.209 4.111 4.320 0.000 0.000 0.209 245 K C 2.026 178.580 176.600 -0.076 0.000 1.048 245 K CA 1.438 57.700 56.287 -0.042 0.000 0.927 245 K CB -0.328 32.159 32.500 -0.023 0.000 0.712 245 K HN 0.270 nan 8.250 nan 0.000 0.441 246 K N 0.835 121.175 120.400 -0.101 0.000 2.209 246 K HA -0.108 4.212 4.320 0.000 0.000 0.204 246 K C 0.839 177.331 176.600 -0.180 0.000 1.048 246 K CA 1.235 57.453 56.287 -0.115 0.000 0.940 246 K CB 0.151 32.593 32.500 -0.098 0.000 0.729 246 K HN 0.126 nan 8.250 nan 0.000 0.451 247 N N -0.633 117.865 118.700 -0.337 0.000 2.235 247 N HA 0.081 4.821 4.740 0.000 0.000 0.231 247 N C 0.065 175.437 175.510 -0.230 0.000 1.177 247 N CA 0.699 53.494 53.050 -0.425 0.000 0.874 247 N CB 1.582 39.379 38.487 -1.150 0.000 1.097 247 N HN 0.393 nan 8.380 nan 0.000 0.518 248 G N 0.401 109.130 108.800 -0.117 0.000 2.143 248 G HA2 -0.219 3.741 3.960 0.000 0.000 0.249 248 G HA3 -0.219 3.741 3.960 0.000 0.000 0.249 248 G C 0.434 175.353 174.900 0.030 0.000 0.981 248 G CA 0.009 45.097 45.100 -0.020 0.000 0.665 248 G HN 0.525 nan 8.290 nan 0.000 0.528 249 G N -0.381 108.441 108.800 0.037 0.000 2.504 249 G HA2 0.659 4.619 3.960 0.000 0.000 0.288 249 G HA3 0.659 4.619 3.960 0.000 0.000 0.288 249 G C 1.058 175.996 174.900 0.063 0.000 1.182 249 G CA -0.315 44.854 45.100 0.114 0.000 0.894 249 G HN 1.134 nan 8.290 nan 0.000 0.521 250 I N -1.406 119.201 120.570 0.062 0.000 4.025 250 I HA 0.442 4.612 4.170 0.000 0.000 0.336 250 I C 0.070 176.215 176.117 0.047 0.000 1.390 250 I CA -0.372 60.951 61.300 0.037 0.000 1.099 250 I CB 0.092 38.099 38.000 0.013 0.000 1.049 250 I HN 0.106 nan 8.210 nan 0.000 0.394 251 I N 3.284 123.894 120.570 0.066 0.000 2.496 251 I HA 0.191 4.361 4.170 0.000 0.000 0.285 251 I C 0.783 176.934 176.117 0.056 0.000 1.080 251 I CA 0.181 61.523 61.300 0.069 0.000 1.404 251 I CB 1.317 39.366 38.000 0.082 0.000 1.403 251 I HN 0.360 nan 8.210 nan 0.000 0.539 252 T N 1.656 116.243 114.554 0.054 0.000 2.773 252 T HA 0.382 4.732 4.350 0.000 0.000 0.278 252 T C 0.728 175.457 174.700 0.049 0.000 1.011 252 T CA -0.942 61.183 62.100 0.042 0.000 1.014 252 T CB 1.594 70.484 68.868 0.036 0.000 1.293 252 T HN 0.473 nan 8.240 nan 0.000 0.554 253 K N 0.064 120.486 120.400 0.037 0.000 2.209 253 K HA -0.058 4.262 4.320 0.000 0.000 0.204 253 K C 2.108 178.749 176.600 0.068 0.000 1.048 253 K CA 1.047 57.361 56.287 0.044 0.000 0.940 253 K CB -0.013 32.505 32.500 0.030 0.000 0.729 253 K HN 0.505 nan 8.250 nan 0.000 0.451 254 E N 1.278 121.514 120.200 0.059 0.000 2.072 254 E HA -0.163 4.187 4.350 0.000 0.000 0.191 254 E C 1.629 178.279 176.600 0.084 0.000 0.985 254 E CA 1.038 57.475 56.400 0.062 0.000 0.801 254 E CB -0.103 29.625 29.700 0.047 0.000 0.750 254 E HN 0.304 nan 8.360 nan 0.000 0.452 255 D N 0.716 121.172 120.400 0.093 0.000 2.104 255 D HA -0.156 4.484 4.640 0.000 0.000 0.194 255 D C 2.275 178.687 176.300 0.188 0.000 0.994 255 D CA 0.858 54.932 54.000 0.124 0.000 0.830 255 D CB -0.151 40.721 40.800 0.120 0.000 0.959 255 D HN 0.168 nan 8.370 nan 0.000 0.452 256 L N 0.944 122.292 121.223 0.208 0.000 2.017 256 L HA -0.165 4.175 4.340 0.000 0.000 0.208 256 L C 2.695 179.752 176.870 0.311 0.000 1.073 256 L CA 1.204 56.252 54.840 0.346 0.000 0.745 256 L CB -0.491 41.725 42.059 0.261 0.000 0.894 256 L HN -0.034 nan 8.230 nan 0.000 0.432 257 A N -1.030 121.903 122.820 0.189 0.000 2.019 257 A HA -0.149 4.171 4.320 0.000 0.000 0.219 257 A C 2.380 180.008 177.584 0.074 0.000 1.164 257 A CA 1.898 54.011 52.037 0.127 0.000 0.644 257 A CB -0.393 18.661 19.000 0.090 0.000 0.805 257 A HN 0.394 nan 8.150 nan 0.000 0.449 258 S N -2.019 113.729 115.700 0.080 0.000 2.528 258 S HA 0.117 4.587 4.470 0.000 0.000 0.219 258 S C 0.409 174.996 174.600 -0.021 0.000 0.985 258 S CA -0.481 57.736 58.200 0.030 0.000 0.914 258 S CB -0.313 62.912 63.200 0.040 0.000 0.776 258 S HN 0.592 nan 8.310 nan 0.000 0.526 259 Y N 5.037 125.311 120.300 -0.043 0.000 2.712 259 Y HA 0.122 4.672 4.550 0.000 0.000 0.333 259 Y C 0.162 175.969 175.900 -0.156 0.000 1.225 259 Y CA -0.260 57.783 58.100 -0.094 0.000 1.499 259 Y CB 0.273 38.639 38.460 -0.158 0.000 1.288 259 Y HN 0.254 nan 8.280 nan 0.000 0.575 260 N N 5.226 123.220 118.700 -1.176 0.000 2.260 260 N HA 0.420 5.160 4.740 0.000 0.000 0.293 260 N C -1.307 173.804 175.510 -0.665 0.000 1.058 260 N CA -0.618 52.044 53.050 -0.648 0.000 0.824 260 N CB 1.377 39.672 38.487 -0.320 0.000 1.551 260 N HN 0.486 nan 8.380 nan 0.000 0.475 261 V N -0.804 118.958 119.914 -0.254 0.000 3.170 261 V HA 0.662 4.782 4.120 0.000 0.000 0.309 261 V C 0.012 176.024 176.094 -0.137 0.000 1.071 261 V CA -0.481 61.753 62.300 -0.110 0.000 1.063 261 V CB 0.638 32.414 31.823 -0.078 0.000 1.123 261 V HN 0.664 nan 8.190 nan 0.000 0.464 262 K N 1.604 121.926 120.400 -0.130 0.000 2.535 262 K HA 0.360 4.680 4.320 0.000 0.000 0.250 262 K C -1.904 174.649 176.600 -0.078 0.000 0.948 262 K CA -0.207 56.045 56.287 -0.058 0.000 0.796 262 K CB 2.047 34.553 32.500 0.009 0.000 1.216 262 K HN 0.805 nan 8.250 nan 0.000 0.432 263 W N 3.491 124.843 121.300 0.088 0.000 2.345 263 W HA 0.280 4.940 4.660 0.000 0.000 0.308 263 W C 0.532 177.101 176.519 0.082 0.000 1.273 263 W CA -0.307 57.101 57.345 0.105 0.000 1.243 263 W CB 0.714 30.233 29.460 0.098 0.000 1.260 263 W HN 0.275 nan 8.180 nan 0.000 0.509 264 R N 2.040 122.706 120.500 0.275 0.000 2.919 264 R HA 0.488 4.828 4.340 0.000 0.000 0.260 264 R C -0.489 175.908 176.300 0.160 0.000 1.067 264 R CA -1.393 54.810 56.100 0.172 0.000 1.003 264 R CB 1.692 32.054 30.300 0.102 0.000 1.192 264 R HN 0.254 nan 8.270 nan 0.000 0.488 265 K N 2.766 123.226 120.400 0.100 0.000 2.276 265 K HA 0.228 4.549 4.320 0.000 0.000 0.283 265 K C -2.090 174.538 176.600 0.047 0.000 1.044 265 K CA -1.524 54.808 56.287 0.076 0.000 0.944 265 K CB 0.762 33.291 32.500 0.049 0.000 1.012 265 K HN 0.326 nan 8.250 nan 0.000 0.472 266 P HA -0.004 nan 4.420 nan 0.000 0.274 266 P C -0.299 176.997 177.300 -0.006 0.000 1.246 266 P CA -0.476 62.633 63.100 0.015 0.000 0.795 266 P CB 0.619 32.339 31.700 0.034 0.000 1.006 267 V N -0.528 119.365 119.914 -0.035 0.000 2.583 267 V HA 0.425 4.545 4.120 0.000 0.000 0.287 267 V C 0.071 176.153 176.094 -0.021 0.000 1.051 267 V CA -0.441 61.835 62.300 -0.040 0.000 1.010 267 V CB 0.935 32.714 31.823 -0.073 0.000 0.988 267 V HN 0.249 nan 8.190 nan 0.000 0.478 268 V N 3.864 123.772 119.914 -0.010 0.000 2.680 268 V HA 0.997 5.117 4.120 0.000 0.000 0.309 268 V C 0.647 176.745 176.094 0.007 0.000 1.052 268 V CA 0.465 62.767 62.300 0.005 0.000 0.908 268 V CB 1.440 33.272 31.823 0.015 0.000 1.001 268 V HN 1.395 nan 8.190 nan 0.000 0.431 269 G N 1.927 110.738 108.800 0.019 0.000 2.749 269 G HA2 0.801 4.761 3.960 0.000 0.000 0.300 269 G HA3 0.801 4.761 3.960 0.000 0.000 0.300 269 G C -1.026 173.907 174.900 0.056 0.000 1.352 269 G CA 0.015 45.133 45.100 0.031 0.000 0.789 269 G HN 1.080 nan 8.290 nan 0.000 0.509 270 S N -1.750 113.998 115.700 0.080 0.000 2.564 270 S HA 0.723 5.193 4.470 0.000 0.000 0.274 270 S C -1.906 172.816 174.600 0.203 0.000 1.124 270 S CA -0.745 57.524 58.200 0.115 0.000 0.869 270 S CB 2.274 65.514 63.200 0.066 0.000 1.105 270 S HN 1.396 nan 8.310 nan 0.000 0.472 271 Y N 1.821 122.161 120.300 0.067 0.000 2.301 271 Y HA 0.458 5.008 4.550 0.000 0.000 0.325 271 Y C 0.096 176.078 175.900 0.136 0.000 1.103 271 Y CA -0.585 57.554 58.100 0.066 0.000 1.182 271 Y CB 1.072 39.557 38.460 0.042 0.000 1.139 271 Y HN 0.993 nan 8.280 nan 0.000 0.443 272 R N 4.091 124.437 120.500 -0.256 0.000 3.322 272 R HA -0.256 4.084 4.340 0.000 0.000 0.253 272 R C 1.051 177.350 176.300 -0.003 0.000 0.987 272 R CA 1.251 57.239 56.100 -0.187 0.000 0.666 272 R CB -1.740 28.366 30.300 -0.323 0.000 1.072 272 R HN 1.433 nan 8.270 nan 0.000 0.447 273 G N -1.763 107.018 108.800 -0.032 0.000 2.284 273 G HA2 -0.360 3.600 3.960 0.000 0.000 0.230 273 G HA3 -0.360 3.600 3.960 0.000 0.000 0.230 273 G C -0.059 174.731 174.900 -0.183 0.000 1.021 273 G CA 0.221 45.235 45.100 -0.143 0.000 0.619 273 G HN 0.333 nan 8.290 nan 0.000 0.510 274 Y N 1.329 121.631 120.300 0.004 0.000 2.299 274 Y HA 0.609 5.159 4.550 0.000 0.000 0.326 274 Y C 0.828 176.749 175.900 0.035 0.000 1.164 274 Y CA -0.346 57.768 58.100 0.023 0.000 1.234 274 Y CB 1.032 39.520 38.460 0.048 0.000 1.219 274 Y HN 0.154 nan 8.280 nan 0.000 0.497 275 K N 3.456 123.946 120.400 0.150 0.000 2.234 275 K HA 0.397 4.718 4.320 0.000 0.000 0.282 275 K C -1.274 175.380 176.600 0.090 0.000 1.039 275 K CA -0.474 55.868 56.287 0.091 0.000 0.928 275 K CB 0.450 32.977 32.500 0.045 0.000 1.039 275 K HN 0.534 nan 8.250 nan 0.000 0.470 276 I N 6.648 127.260 120.570 0.069 0.000 2.330 276 I HA 0.282 4.452 4.170 0.000 0.000 0.289 276 I C -0.133 175.996 176.117 0.020 0.000 1.001 276 I CA -0.635 60.688 61.300 0.039 0.000 1.193 276 I CB 0.928 38.944 38.000 0.027 0.000 1.345 276 I HN 0.546 nan 8.210 nan 0.000 0.461 277 I N 5.053 125.632 120.570 0.016 0.000 2.355 277 I HA 0.431 4.601 4.170 0.000 0.000 0.288 277 I C 0.425 176.543 176.117 0.001 0.000 0.999 277 I CA 0.003 61.314 61.300 0.018 0.000 1.163 277 I CB 1.669 39.693 38.000 0.041 0.000 1.316 277 I HN 0.532 nan 8.210 nan 0.000 0.454 278 S N 5.072 120.761 115.700 -0.017 0.000 2.794 278 S HA 0.626 5.096 4.470 0.000 0.000 0.299 278 S C -0.866 173.690 174.600 -0.074 0.000 1.179 278 S CA -0.683 57.491 58.200 -0.043 0.000 0.838 278 S CB 1.601 64.764 63.200 -0.062 0.000 1.206 278 S HN 0.480 nan 8.310 nan 0.000 0.523 279 M N 2.886 122.406 119.600 -0.133 0.000 2.200 279 M HA 0.419 4.899 4.480 0.000 0.000 0.355 279 M C 0.061 176.206 176.300 -0.259 0.000 1.283 279 M CA -0.010 55.151 55.300 -0.233 0.000 1.124 279 M CB 0.532 32.877 32.600 -0.426 0.000 1.625 279 M HN 0.633 nan 8.290 nan 0.000 0.463 280 S N 4.967 120.534 115.700 -0.222 0.000 2.713 280 S HA 0.749 5.219 4.470 0.000 0.000 0.277 280 S C -2.631 171.834 174.600 -0.225 0.000 1.168 280 S CA -1.351 56.741 58.200 -0.180 0.000 0.994 280 S CB 0.023 63.167 63.200 -0.094 0.000 1.054 280 S HN 0.545 nan 8.310 nan 0.000 0.555 281 P HA 0.126 nan 4.420 nan 0.000 0.267 281 P C -1.763 175.501 177.300 -0.061 0.000 1.201 281 P CA -1.029 62.009 63.100 -0.103 0.000 0.775 281 P CB -0.050 31.625 31.700 -0.041 0.000 0.854 282 P HA -0.073 nan 4.420 nan 0.000 0.242 282 P C 0.138 177.427 177.300 -0.019 0.000 1.198 282 P CA 0.976 64.108 63.100 0.053 0.000 0.756 282 P CB 0.283 32.085 31.700 0.170 0.000 0.911 283 S N 0.097 115.631 115.700 -0.275 0.000 2.525 283 S HA 0.342 4.812 4.470 0.000 0.000 0.290 283 S C 1.278 175.745 174.600 -0.222 0.000 1.152 283 S CA -0.312 57.692 58.200 -0.326 0.000 1.072 283 S CB 0.891 63.623 63.200 -0.779 0.000 1.027 283 S HN 0.113 nan 8.310 nan 0.000 0.500 284 S N 3.152 118.772 115.700 -0.133 0.000 2.535 284 S HA 0.189 4.659 4.470 0.000 0.000 0.214 284 S C 1.812 176.313 174.600 -0.165 0.000 0.980 284 S CA 0.352 58.467 58.200 -0.142 0.000 0.907 284 S CB -0.370 62.850 63.200 0.033 0.000 0.790 284 S HN 0.826 nan 8.310 nan 0.000 0.510 285 G N 2.332 111.054 108.800 -0.130 0.000 2.545 285 G HA2 -0.057 3.903 3.960 0.000 0.000 0.217 285 G HA3 -0.057 3.903 3.960 0.000 0.000 0.217 285 G C 1.446 176.271 174.900 -0.126 0.000 1.218 285 G CA 0.794 45.834 45.100 -0.100 0.000 0.787 285 G HN 0.637 nan 8.290 nan 0.000 0.571 286 G N -0.187 108.514 108.800 -0.164 0.000 2.442 286 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 286 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 286 G C 1.870 176.679 174.900 -0.151 0.000 1.141 286 G CA 1.852 46.868 45.100 -0.140 0.000 0.763 286 G HN 0.421 nan 8.290 nan 0.000 0.554 287 T N 0.313 114.729 114.554 -0.229 0.000 2.708 287 T HA -0.094 4.256 4.350 0.000 0.000 0.266 287 T C 2.121 176.658 174.700 -0.273 0.000 1.037 287 T CA 1.354 63.283 62.100 -0.284 0.000 1.146 287 T CB -0.333 68.281 68.868 -0.423 0.000 0.865 287 T HN 0.366 nan 8.240 nan 0.000 0.435 288 H N 0.362 119.364 119.070 -0.113 0.000 2.462 288 H HA 0.181 4.737 4.556 0.000 0.000 0.292 288 H C 2.261 177.520 175.328 -0.114 0.000 1.049 288 H CA 0.517 56.484 56.048 -0.135 0.000 1.334 288 H CB -0.536 29.076 29.762 -0.250 0.000 1.404 288 H HN 0.253 nan 8.280 nan 0.000 0.544 289 L N 0.525 121.736 121.223 -0.020 0.000 1.994 289 L HA -0.121 4.219 4.340 0.000 0.000 0.208 289 L C 2.216 179.048 176.870 -0.064 0.000 1.071 289 L CA 1.261 56.074 54.840 -0.046 0.000 0.745 289 L CB -0.366 41.656 42.059 -0.061 0.000 0.892 289 L HN 0.059 nan 8.230 nan 0.000 0.431 290 I N -0.515 120.019 120.570 -0.060 0.000 2.286 290 I HA -0.309 3.861 4.170 0.000 0.000 0.248 290 I C 2.629 178.733 176.117 -0.022 0.000 1.115 290 I CA 1.556 62.829 61.300 -0.045 0.000 1.392 290 I CB -0.403 37.576 38.000 -0.035 0.000 1.065 290 I HN 0.518 nan 8.210 nan 0.000 0.418 291 Q N 1.537 121.332 119.800 -0.008 0.000 2.020 291 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 291 Q C 2.355 178.356 176.000 0.001 0.000 0.982 291 Q CA 1.914 57.730 55.803 0.022 0.000 0.838 291 Q CB -0.063 28.723 28.738 0.081 0.000 0.899 291 Q HN 0.495 nan 8.270 nan 0.000 0.423 292 I N 0.613 121.180 120.570 -0.006 0.000 2.226 292 I HA -0.297 3.873 4.170 0.000 0.000 0.245 292 I C 2.294 178.384 176.117 -0.044 0.000 1.100 292 I CA 0.866 62.155 61.300 -0.018 0.000 1.374 292 I CB -0.205 37.788 38.000 -0.011 0.000 1.057 292 I HN 0.280 nan 8.210 nan 0.000 0.413 293 L N 0.489 121.650 121.223 -0.104 0.000 2.083 293 L HA -0.216 4.124 4.340 0.000 0.000 0.209 293 L C 2.264 179.149 176.870 0.026 0.000 1.083 293 L CA 1.089 55.802 54.840 -0.212 0.000 0.752 293 L CB -0.708 41.084 42.059 -0.444 0.000 0.899 293 L HN 0.336 nan 8.230 nan 0.000 0.433 294 N N -0.310 118.414 118.700 0.038 0.000 2.166 294 N HA -0.142 4.598 4.740 0.000 0.000 0.186 294 N C 1.856 177.386 175.510 0.032 0.000 1.019 294 N CA 1.194 54.283 53.050 0.066 0.000 0.856 294 N CB -0.348 38.158 38.487 0.033 0.000 0.993 294 N HN 0.128 nan 8.380 nan 0.000 0.426 295 V N 1.419 121.346 119.914 0.020 0.000 2.307 295 V HA -0.163 3.957 4.120 0.000 0.000 0.245 295 V C 2.302 178.429 176.094 0.056 0.000 1.045 295 V CA 1.323 63.646 62.300 0.039 0.000 1.024 295 V CB -0.437 31.415 31.823 0.048 0.000 0.651 295 V HN 0.236 nan 8.190 nan 0.000 0.449 296 M N -0.278 119.375 119.600 0.088 0.000 2.202 296 M HA -0.224 4.256 4.480 0.000 0.000 0.262 296 M C 2.197 178.568 176.300 0.118 0.000 1.063 296 M CA 1.830 57.208 55.300 0.129 0.000 1.097 296 M CB -0.517 32.164 32.600 0.135 0.000 1.382 296 M HN 0.382 nan 8.290 nan 0.000 0.413 297 E N 0.570 120.870 120.200 0.167 0.000 2.331 297 E HA -0.201 4.149 4.350 0.000 0.000 0.199 297 E C 1.142 177.631 176.600 -0.186 0.000 1.008 297 E CA 0.828 57.235 56.400 0.013 0.000 0.843 297 E CB -0.001 29.720 29.700 0.035 0.000 0.761 297 E HN 0.526 nan 8.360 nan 0.000 0.507 298 N N -0.104 118.376 118.700 -0.367 0.000 2.461 298 N HA 0.021 4.761 4.740 0.000 0.000 0.188 298 N C -0.285 174.855 175.510 -0.615 0.000 1.134 298 N CA 0.537 53.148 53.050 -0.731 0.000 0.878 298 N CB 0.693 38.219 38.487 -1.600 0.000 0.972 298 N HN 0.072 nan 8.380 nan 0.000 0.456 299 A N 0.309 122.979 122.820 -0.250 0.000 2.380 299 A HA 0.332 4.652 4.320 0.000 0.000 0.315 299 A C -0.900 176.679 177.584 -0.008 0.000 1.101 299 A CA -0.612 51.419 52.037 -0.011 0.000 0.771 299 A CB 1.461 20.562 19.000 0.170 0.000 1.287 299 A HN -0.048 nan 8.150 nan 0.000 0.436 300 D N 2.197 122.608 120.400 0.019 0.000 2.524 300 D HA 0.328 4.969 4.640 0.000 0.000 0.222 300 D C 0.903 177.223 176.300 0.034 0.000 1.142 300 D CA -0.198 53.807 54.000 0.008 0.000 0.973 300 D CB -0.185 40.618 40.800 0.006 0.000 1.025 300 D HN 0.412 nan 8.370 nan 0.000 0.519 301 L N 1.320 122.570 121.223 0.046 0.000 2.131 301 L HA -0.136 4.204 4.340 0.000 0.000 0.210 301 L C 2.222 179.123 176.870 0.051 0.000 1.092 301 L CA 0.572 55.448 54.840 0.061 0.000 0.759 301 L CB -0.430 41.681 42.059 0.088 0.000 0.903 301 L HN 0.236 nan 8.230 nan 0.000 0.435 302 S N 0.415 116.140 115.700 0.042 0.000 2.383 302 S HA -0.230 4.240 4.470 0.000 0.000 0.229 302 S C 2.306 176.926 174.600 0.034 0.000 1.030 302 S CA 1.213 59.437 58.200 0.039 0.000 1.002 302 S CB -0.374 62.842 63.200 0.026 0.000 0.829 302 S HN 0.524 nan 8.310 nan 0.000 0.467 303 A N 1.497 124.334 122.820 0.029 0.000 1.884 303 A HA -0.134 4.186 4.320 0.000 0.000 0.219 303 A C 2.046 179.647 177.584 0.027 0.000 1.197 303 A CA 1.624 53.677 52.037 0.026 0.000 0.637 303 A CB -0.690 18.326 19.000 0.026 0.000 0.827 303 A HN 0.503 nan 8.150 nan 0.000 0.450 304 L N -2.060 119.181 121.223 0.030 0.000 2.513 304 L HA 0.329 4.670 4.340 0.000 0.000 0.222 304 L C 1.307 178.195 176.870 0.031 0.000 1.096 304 L CA 0.281 55.136 54.840 0.025 0.000 0.857 304 L CB -0.708 41.362 42.059 0.018 0.000 1.026 304 L HN 0.732 nan 8.230 nan 0.000 0.469 305 G N -0.278 108.549 108.800 0.044 0.000 2.796 305 G HA2 -0.340 3.620 3.960 0.000 0.000 0.571 305 G HA3 -0.340 3.620 3.960 0.000 0.000 0.571 305 G C -0.661 174.285 174.900 0.076 0.000 1.370 305 G CA -0.392 44.751 45.100 0.072 0.000 0.856 305 G HN 0.107 nan 8.290 nan 0.000 0.538 306 Y N 1.230 121.541 120.300 0.019 0.000 2.712 306 Y HA 0.317 4.867 4.550 -0.000 0.000 0.333 306 Y C 1.734 177.643 175.900 0.016 0.000 1.225 306 Y CA 2.031 60.141 58.100 0.017 0.000 1.499 306 Y CB 0.520 38.987 38.460 0.011 0.000 1.288 306 Y HN 2.529 nan 8.280 nan 0.000 0.575 307 G N 3.038 111.229 108.800 -1.016 0.000 2.184 307 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 307 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 307 G C 0.157 174.892 174.900 -0.274 0.000 0.975 307 G CA 0.086 44.754 45.100 -0.720 0.000 0.642 307 G HN 1.353 nan 8.290 nan 0.000 0.536 308 A N 0.611 123.329 122.820 -0.172 0.000 2.450 308 A HA 0.695 5.015 4.320 0.000 0.000 0.255 308 A C 1.760 179.305 177.584 -0.065 0.000 1.096 308 A CA 1.173 53.162 52.037 -0.080 0.000 0.778 308 A CB 0.407 19.386 19.000 -0.036 0.000 1.031 308 A HN 1.683 nan 8.150 nan 0.000 0.494 309 S N 2.408 118.081 115.700 -0.045 0.000 2.400 309 S HA -0.214 4.256 4.470 0.000 0.000 0.232 309 S C 1.829 176.435 174.600 0.011 0.000 1.025 309 S CA 1.462 59.648 58.200 -0.025 0.000 0.993 309 S CB -0.209 62.974 63.200 -0.029 0.000 0.808 309 S HN 0.765 nan 8.310 nan 0.000 0.478 310 K N 1.931 122.335 120.400 0.006 0.000 2.097 310 K HA -0.091 4.229 4.320 0.000 0.000 0.206 310 K C 1.334 177.985 176.600 0.086 0.000 1.049 310 K CA 1.577 57.888 56.287 0.039 0.000 0.933 310 K CB -0.611 31.903 32.500 0.023 0.000 0.717 310 K HN 0.393 nan 8.250 nan 0.000 0.442 311 N N 0.892 119.618 118.700 0.044 0.000 2.250 311 N HA -0.013 4.727 4.740 0.000 0.000 0.181 311 N C 1.988 177.517 175.510 0.033 0.000 1.017 311 N CA 0.861 53.938 53.050 0.045 0.000 0.866 311 N CB -0.154 38.341 38.487 0.013 0.000 0.985 311 N HN 0.227 nan 8.380 nan 0.000 0.429 312 I N 0.696 121.270 120.570 0.006 0.000 2.286 312 I HA -0.266 3.904 4.170 0.000 0.000 0.248 312 I C 2.422 178.559 176.117 0.033 0.000 1.115 312 I CA 1.038 62.335 61.300 -0.005 0.000 1.392 312 I CB -0.399 37.581 38.000 -0.034 0.000 1.065 312 I HN 0.321 nan 8.210 nan 0.000 0.418 313 H N 1.782 120.838 119.070 -0.023 0.000 2.319 313 H HA -0.181 4.375 4.556 0.000 0.000 0.299 313 H C 2.342 177.666 175.328 -0.007 0.000 1.092 313 H CA 2.026 58.062 56.048 -0.020 0.000 1.302 313 H CB 0.017 29.764 29.762 -0.025 0.000 1.373 313 H HN 0.284 nan 8.280 nan 0.000 0.497 314 I N 0.839 121.352 120.570 -0.095 0.000 2.252 314 I HA -0.230 3.940 4.170 0.000 0.000 0.245 314 I C 3.033 179.110 176.117 -0.067 0.000 1.102 314 I CA 0.977 62.212 61.300 -0.108 0.000 1.385 314 I CB -0.416 37.641 38.000 0.096 0.000 1.064 314 I HN 0.303 nan 8.210 nan 0.000 0.414 315 A N 0.679 123.485 122.820 -0.022 0.000 1.898 315 A HA -0.124 4.196 4.320 0.000 0.000 0.216 315 A C 2.530 180.093 177.584 -0.034 0.000 1.181 315 A CA 1.738 53.767 52.037 -0.012 0.000 0.620 315 A CB -0.779 18.220 19.000 -0.002 0.000 0.819 315 A HN 0.421 nan 8.150 nan 0.000 0.442 316 A N -0.498 122.287 122.820 -0.057 0.000 1.898 316 A HA -0.117 4.203 4.320 0.000 0.000 0.216 316 A C 1.908 179.443 177.584 -0.081 0.000 1.181 316 A CA 1.678 53.680 52.037 -0.058 0.000 0.620 316 A CB -0.364 18.608 19.000 -0.047 0.000 0.819 316 A HN 0.414 nan 8.150 nan 0.000 0.442 317 E N -0.053 120.049 120.200 -0.162 0.000 2.208 317 E HA -0.017 4.333 4.350 0.000 0.000 0.193 317 E C 2.231 178.777 176.600 -0.091 0.000 0.988 317 E CA 1.046 57.351 56.400 -0.159 0.000 0.828 317 E CB -0.525 28.999 29.700 -0.294 0.000 0.763 317 E HN 0.578 nan 8.360 nan 0.000 0.478 318 A N 0.839 123.618 122.820 -0.070 0.000 1.898 318 A HA -0.114 4.206 4.320 0.000 0.000 0.216 318 A C 2.279 179.863 177.584 0.000 0.000 1.181 318 A CA 1.288 53.306 52.037 -0.032 0.000 0.620 318 A CB -0.442 18.553 19.000 -0.007 0.000 0.819 318 A HN 0.153 nan 8.150 nan 0.000 0.442 319 M N -1.171 118.445 119.600 0.027 0.000 2.108 319 M HA -0.169 4.311 4.480 0.000 0.000 0.261 319 M C 2.392 178.786 176.300 0.157 0.000 1.066 319 M CA 1.883 57.255 55.300 0.120 0.000 1.107 319 M CB -0.329 32.336 32.600 0.109 0.000 1.356 319 M HN 0.466 nan 8.290 nan 0.000 0.406 320 R N 0.241 120.772 120.500 0.052 0.000 2.083 320 R HA -0.249 4.091 4.340 0.000 0.000 0.237 320 R C 2.228 178.561 176.300 0.055 0.000 1.137 320 R CA 2.144 58.266 56.100 0.036 0.000 0.951 320 R CB -0.221 30.073 30.300 -0.010 0.000 0.851 320 R HN 0.278 nan 8.270 nan 0.000 0.434 321 Q N 0.157 119.972 119.800 0.025 0.000 2.079 321 Q HA -0.049 4.291 4.340 0.000 0.000 0.200 321 Q C 1.807 177.826 176.000 0.032 0.000 0.974 321 Q CA 2.051 57.868 55.803 0.024 0.000 0.840 321 Q CB -0.282 28.445 28.738 -0.018 0.000 0.898 321 Q HN 0.422 nan 8.270 nan 0.000 0.430 322 A N -0.581 122.239 122.820 -0.001 0.000 1.883 322 A HA -0.201 4.119 4.320 0.000 0.000 0.217 322 A C 1.897 179.267 177.584 -0.357 0.000 1.186 322 A CA 1.682 53.646 52.037 -0.122 0.000 0.624 322 A CB -1.120 17.795 19.000 -0.142 0.000 0.822 322 A HN 0.563 nan 8.150 nan 0.000 0.444 323 Y N -0.186 119.971 120.300 -0.239 0.000 2.352 323 Y HA -0.011 4.539 4.550 0.000 0.000 0.292 323 Y C 2.838 178.665 175.900 -0.121 0.000 1.136 323 Y CA 0.734 58.697 58.100 -0.228 0.000 1.227 323 Y CB -0.390 37.988 38.460 -0.137 0.000 0.991 323 Y HN 0.345 nan 8.280 nan 0.000 0.545 324 A N 0.148 123.015 122.820 0.078 0.000 1.902 324 A HA -0.186 4.134 4.320 0.000 0.000 0.217 324 A C 1.877 179.513 177.584 0.086 0.000 1.181 324 A CA 1.983 54.064 52.037 0.073 0.000 0.623 324 A CB -0.662 18.383 19.000 0.075 0.000 0.818 324 A HN 0.321 nan 8.150 nan 0.000 0.443 325 D N -0.663 119.805 120.400 0.113 0.000 2.123 325 D HA -0.172 4.468 4.640 0.000 0.000 0.196 325 D C 2.033 178.477 176.300 0.239 0.000 0.992 325 D CA 1.352 55.509 54.000 0.262 0.000 0.833 325 D CB -0.400 40.568 40.800 0.280 0.000 0.954 325 D HN 0.515 nan 8.370 nan 0.000 0.455 326 R N 0.836 121.356 120.500 0.035 0.000 2.103 326 R HA -0.164 4.176 4.340 0.000 0.000 0.242 326 R C 2.153 178.495 176.300 0.071 0.000 1.142 326 R CA 1.885 58.023 56.100 0.064 0.000 0.960 326 R CB -0.188 29.979 30.300 -0.223 0.000 0.858 326 R HN 0.237 nan 8.270 nan 0.000 0.439 327 S N -1.002 114.719 115.700 0.035 0.000 2.469 327 S HA -0.059 4.411 4.470 0.000 0.000 0.238 327 S C 1.644 176.220 174.600 -0.040 0.000 0.998 327 S CA 1.257 59.464 58.200 0.013 0.000 0.957 327 S CB 0.270 63.479 63.200 0.016 0.000 0.764 327 S HN 0.208 nan 8.310 nan 0.000 0.514 328 V N -1.083 118.772 119.914 -0.098 0.000 3.090 328 V HA 0.255 4.375 4.120 0.000 0.000 0.237 328 V C 1.264 177.122 176.094 -0.393 0.000 1.209 328 V CA 0.349 62.461 62.300 -0.313 0.000 1.209 328 V CB -0.439 31.041 31.823 -0.572 0.000 0.971 328 V HN 0.468 nan 8.190 nan 0.000 0.477 329 Y N -1.120 119.198 120.300 0.029 0.000 2.457 329 Y HA 0.393 4.943 4.550 0.000 0.000 0.263 329 Y C 0.985 176.901 175.900 0.026 0.000 1.164 329 Y CA 0.021 58.133 58.100 0.020 0.000 1.274 329 Y CB 0.263 38.725 38.460 0.004 0.000 1.097 329 Y HN 0.105 nan 8.280 nan 0.000 0.523 330 M N 0.317 120.003 119.600 0.144 0.000 2.300 330 M HA 0.599 5.079 4.480 0.000 0.000 0.348 330 M C 0.341 176.680 176.300 0.065 0.000 1.151 330 M CA -0.102 55.261 55.300 0.104 0.000 1.046 330 M CB 1.275 33.955 32.600 0.133 0.000 1.647 330 M HN 0.300 nan 8.290 nan 0.000 0.451 331 G N 1.501 110.333 108.800 0.055 0.000 2.430 331 G HA2 0.163 4.123 3.960 0.000 0.000 0.300 331 G HA3 0.163 4.123 3.960 0.000 0.000 0.300 331 G C -1.809 173.127 174.900 0.061 0.000 1.330 331 G CA -0.671 44.460 45.100 0.052 0.000 0.813 331 G HN 0.504 nan 8.290 nan 0.000 0.487 332 D N 0.696 121.141 120.400 0.075 0.000 2.363 332 D HA 0.394 5.034 4.640 0.000 0.000 0.263 332 D C 1.536 177.932 176.300 0.160 0.000 1.258 332 D CA 0.519 54.590 54.000 0.117 0.000 0.907 332 D CB 1.219 42.092 40.800 0.121 0.000 1.107 332 D HN 0.649 nan 8.370 nan 0.000 0.495 333 A N 4.213 127.098 122.820 0.108 0.000 2.178 333 A HA -0.168 4.152 4.320 0.000 0.000 0.218 333 A C 1.582 179.218 177.584 0.087 0.000 1.157 333 A CA 0.918 53.005 52.037 0.083 0.000 0.689 333 A CB -0.019 19.005 19.000 0.040 0.000 0.787 333 A HN 0.531 nan 8.150 nan 0.000 0.465 334 D N -1.501 118.983 120.400 0.140 0.000 2.277 334 D HA 0.016 4.656 4.640 0.000 0.000 0.208 334 D C 0.887 177.124 176.300 -0.106 0.000 0.962 334 D CA 0.912 54.933 54.000 0.035 0.000 0.865 334 D CB -0.121 40.725 40.800 0.077 0.000 0.939 334 D HN 0.546 nan 8.370 nan 0.000 0.510 335 F N -0.290 119.667 119.950 0.013 0.000 2.680 335 F HA 0.117 4.644 4.527 0.000 0.000 0.290 335 F C 0.861 176.669 175.800 0.015 0.000 1.114 335 F CA -0.206 57.803 58.000 0.013 0.000 1.333 335 F CB 0.626 39.635 39.000 0.016 0.000 1.091 335 F HN -0.266 nan 8.300 nan 0.000 0.606 336 V N -3.167 116.857 119.914 0.182 0.000 3.040 336 V HA 0.584 4.704 4.120 0.000 0.000 0.312 336 V C -0.102 176.037 176.094 0.076 0.000 1.115 336 V CA -1.272 61.095 62.300 0.112 0.000 0.998 336 V CB 1.434 33.320 31.823 0.105 0.000 1.042 336 V HN -0.138 nan 8.190 nan 0.000 0.433 337 S N 1.406 117.144 115.700 0.062 0.000 2.455 337 S HA 0.551 5.021 4.470 0.000 0.000 0.278 337 S C -0.420 174.220 174.600 0.067 0.000 1.216 337 S CA -0.261 57.970 58.200 0.052 0.000 1.055 337 S CB -0.026 63.203 63.200 0.047 0.000 0.939 337 S HN 0.905 nan 8.310 nan 0.000 0.494 338 V N 9.089 129.032 119.914 0.047 0.000 2.378 338 V HA 0.398 4.518 4.120 0.000 0.000 0.288 338 V C -1.733 174.362 176.094 0.001 0.000 1.016 338 V CA -1.567 60.760 62.300 0.045 0.000 0.840 338 V CB 1.609 33.449 31.823 0.029 0.000 0.994 338 V HN 0.776 nan 8.190 nan 0.000 0.431 339 P HA 0.118 nan 4.420 nan 0.000 0.225 339 P C 1.067 178.299 177.300 -0.113 0.000 1.768 339 P CA 0.046 63.088 63.100 -0.095 0.000 0.943 339 P CB 0.681 32.267 31.700 -0.190 0.000 1.936 340 V N 0.847 120.713 119.914 -0.080 0.000 2.252 340 V HA -0.257 3.863 4.120 0.000 0.000 0.249 340 V C 2.175 178.220 176.094 -0.082 0.000 1.056 340 V CA 2.190 64.436 62.300 -0.089 0.000 1.022 340 V CB -0.811 30.967 31.823 -0.076 0.000 0.641 340 V HN 0.281 nan 8.190 nan 0.000 0.445 341 D N -0.120 120.239 120.400 -0.067 0.000 2.182 341 D HA -0.169 4.471 4.640 0.000 0.000 0.201 341 D C 2.220 178.483 176.300 -0.062 0.000 0.986 341 D CA 1.295 55.263 54.000 -0.053 0.000 0.847 341 D CB -0.176 40.598 40.800 -0.043 0.000 0.942 341 D HN 0.490 nan 8.370 nan 0.000 0.467 342 K N 0.105 120.441 120.400 -0.107 0.000 2.167 342 K HA 0.053 4.373 4.320 0.000 0.000 0.203 342 K C 2.296 178.814 176.600 -0.138 0.000 1.052 342 K CA 0.244 56.438 56.287 -0.155 0.000 0.956 342 K CB 0.061 32.401 32.500 -0.267 0.000 0.735 342 K HN 0.114 nan 8.250 nan 0.000 0.451 343 L N 1.134 122.286 121.223 -0.118 0.000 2.201 343 L HA -0.075 4.265 4.340 0.000 0.000 0.212 343 L C 2.125 179.060 176.870 0.108 0.000 1.105 343 L CA 0.908 55.760 54.840 0.019 0.000 0.775 343 L CB -0.266 41.767 42.059 -0.042 0.000 0.913 343 L HN 0.268 nan 8.230 nan 0.000 0.440 344 I N -4.323 116.264 120.570 0.029 0.000 3.928 344 I HA 0.146 4.316 4.170 0.000 0.000 0.335 344 I C 0.709 176.852 176.117 0.044 0.000 1.325 344 I CA -0.298 61.019 61.300 0.027 0.000 1.107 344 I CB -0.190 37.802 38.000 -0.015 0.000 1.014 344 I HN 0.058 nan 8.210 nan 0.000 0.400 345 N N 3.044 121.783 118.700 0.066 0.000 2.475 345 N HA 0.051 4.791 4.740 0.000 0.000 0.267 345 N C 0.628 176.187 175.510 0.083 0.000 1.169 345 N CA 0.342 53.428 53.050 0.062 0.000 0.947 345 N CB 1.108 39.627 38.487 0.054 0.000 1.061 345 N HN 0.285 nan 8.380 nan 0.000 0.466 346 K N 2.460 122.889 120.400 0.049 0.000 2.280 346 K HA -0.097 4.223 4.320 0.000 0.000 0.202 346 K C 1.505 178.130 176.600 0.042 0.000 1.047 346 K CA 1.094 57.402 56.287 0.035 0.000 0.942 346 K CB 0.074 32.584 32.500 0.017 0.000 0.739 346 K HN 0.598 nan 8.250 nan 0.000 0.457 347 A N 0.782 123.640 122.820 0.062 0.000 1.898 347 A HA -0.191 4.129 4.320 0.000 0.000 0.216 347 A C 2.015 179.671 177.584 0.120 0.000 1.181 347 A CA 1.093 53.173 52.037 0.072 0.000 0.620 347 A CB -0.609 18.430 19.000 0.064 0.000 0.819 347 A HN 0.381 nan 8.150 nan 0.000 0.442 348 Y N 0.803 121.101 120.300 -0.003 0.000 2.242 348 Y HA -0.008 4.542 4.550 0.000 0.000 0.291 348 Y C 2.573 178.484 175.900 0.018 0.000 1.137 348 Y CA 0.804 58.902 58.100 -0.004 0.000 1.181 348 Y CB -0.714 37.728 38.460 -0.030 0.000 0.989 348 Y HN 0.292 nan 8.280 nan 0.000 0.527 349 A N 0.242 123.017 122.820 -0.076 0.000 1.933 349 A HA -0.190 4.130 4.320 0.000 0.000 0.218 349 A C 2.189 179.742 177.584 -0.051 0.000 1.175 349 A CA 1.926 53.882 52.037 -0.135 0.000 0.628 349 A CB -0.642 18.332 19.000 -0.043 0.000 0.814 349 A HN 0.387 nan 8.150 nan 0.000 0.444 350 K N 0.521 120.921 120.400 -0.000 0.000 2.097 350 K HA -0.081 4.239 4.320 0.000 0.000 0.205 350 K C 1.779 178.438 176.600 0.099 0.000 1.050 350 K CA 1.907 58.228 56.287 0.055 0.000 0.938 350 K CB -0.273 32.249 32.500 0.036 0.000 0.718 350 K HN 0.477 nan 8.250 nan 0.000 0.442 351 K N 0.090 120.515 120.400 0.042 0.000 2.097 351 K HA -0.031 4.289 4.320 0.000 0.000 0.205 351 K C 2.121 178.716 176.600 -0.008 0.000 1.050 351 K CA 1.588 57.898 56.287 0.039 0.000 0.938 351 K CB -0.201 32.343 32.500 0.072 0.000 0.718 351 K HN 0.170 nan 8.250 nan 0.000 0.442 352 I N 0.348 120.856 120.570 -0.104 0.000 2.202 352 I HA -0.263 3.907 4.170 0.000 0.000 0.242 352 I C 2.262 178.365 176.117 -0.023 0.000 1.091 352 I CA 1.049 62.273 61.300 -0.126 0.000 1.368 352 I CB -0.260 37.586 38.000 -0.257 0.000 1.058 352 I HN 0.046 nan 8.210 nan 0.000 0.410 353 F N 2.342 122.233 119.950 -0.099 0.000 2.095 353 F HA -0.296 4.231 4.527 0.000 0.000 0.298 353 F C 2.120 177.899 175.800 -0.034 0.000 1.104 353 F CA 1.902 59.866 58.000 -0.059 0.000 1.232 353 F CB -0.375 38.601 39.000 -0.040 0.000 0.987 353 F HN 0.101 nan 8.300 nan 0.000 0.475 354 D N -0.433 119.974 120.400 0.013 0.000 2.218 354 D HA -0.156 4.484 4.640 0.000 0.000 0.204 354 D C 2.419 178.650 176.300 -0.116 0.000 0.976 354 D CA 1.898 55.859 54.000 -0.065 0.000 0.853 354 D CB -0.735 40.092 40.800 0.046 0.000 0.939 354 D HN 0.488 nan 8.370 nan 0.000 0.481 355 T N -1.362 113.137 114.554 -0.091 0.000 3.023 355 T HA -0.006 4.344 4.350 0.000 0.000 0.266 355 T C 1.280 175.917 174.700 -0.105 0.000 1.093 355 T CA -0.050 62.007 62.100 -0.073 0.000 1.129 355 T CB -0.254 68.588 68.868 -0.042 0.000 0.899 355 T HN 0.045 nan 8.240 nan 0.000 0.491 356 I N 3.005 123.467 120.570 -0.180 0.000 2.664 356 I HA 0.064 4.234 4.170 0.000 0.000 0.284 356 I C 0.234 176.272 176.117 -0.132 0.000 1.154 356 I CA -0.123 61.068 61.300 -0.182 0.000 1.402 356 I CB 0.366 38.185 38.000 -0.302 0.000 1.395 356 I HN 0.261 nan 8.210 nan 0.000 0.545 357 Q N 8.139 127.926 119.800 -0.022 0.000 2.243 357 Q HA 0.387 4.727 4.340 0.000 0.000 0.252 357 Q C -2.227 173.798 176.000 0.043 0.000 0.909 357 Q CA -2.033 53.765 55.803 -0.008 0.000 0.922 357 Q CB 1.009 29.744 28.738 -0.006 0.000 1.215 357 Q HN 0.307 nan 8.270 nan 0.000 0.427 358 P HA -0.005 nan 4.420 nan 0.000 0.268 358 P C -0.376 176.823 177.300 -0.168 0.000 1.205 358 P CA 0.193 63.246 63.100 -0.079 0.000 0.771 358 P CB 0.500 32.162 31.700 -0.063 0.000 0.858 359 D N -1.849 118.344 120.400 -0.345 0.000 3.006 359 D HA -0.169 4.471 4.640 0.000 0.000 0.208 359 D C 0.155 176.309 176.300 -0.243 0.000 1.116 359 D CA 1.793 55.607 54.000 -0.309 0.000 0.998 359 D CB -1.397 39.307 40.800 -0.159 0.000 1.124 359 D HN 0.458 nan 8.370 nan 0.000 0.413 360 T N -0.965 113.475 114.554 -0.190 0.000 2.916 360 T HA 0.548 4.898 4.350 0.000 0.000 0.305 360 T C -0.384 174.390 174.700 0.122 0.000 1.119 360 T CA -0.321 61.756 62.100 -0.037 0.000 1.008 360 T CB 1.929 70.785 68.868 -0.021 0.000 1.129 360 T HN 0.067 nan 8.240 nan 0.000 0.480 361 V N 2.032 122.006 119.914 0.101 0.000 3.134 361 V HA 0.816 4.936 4.120 0.000 0.000 0.313 361 V C 0.041 176.164 176.094 0.047 0.000 1.069 361 V CA -0.430 61.935 62.300 0.109 0.000 1.048 361 V CB 1.392 33.258 31.823 0.072 0.000 1.119 361 V HN 0.885 nan 8.190 nan 0.000 0.461 362 T N 3.645 118.212 114.554 0.023 0.000 2.770 362 T HA 0.479 4.829 4.350 0.000 0.000 0.297 362 T C -2.613 172.090 174.700 0.006 0.000 0.997 362 T CA -0.835 61.270 62.100 0.009 0.000 0.949 362 T CB 1.106 69.974 68.868 -0.000 0.000 0.941 362 T HN 0.717 nan 8.240 nan 0.000 0.457 363 P HA 0.095 nan 4.420 nan 0.000 0.265 363 P C 0.662 177.964 177.300 0.003 0.000 1.187 363 P CA 0.120 63.222 63.100 0.002 0.000 0.766 363 P CB 0.497 32.198 31.700 0.003 0.000 0.820 364 S N 1.480 117.179 115.700 -0.001 0.000 2.419 364 S HA -0.165 4.305 4.470 0.000 0.000 0.235 364 S C 1.857 176.461 174.600 0.007 0.000 1.019 364 S CA 1.778 59.978 58.200 0.001 0.000 0.982 364 S CB -0.765 62.431 63.200 -0.007 0.000 0.789 364 S HN 0.694 nan 8.310 nan 0.000 0.490 365 S N 1.296 116.999 115.700 0.005 0.000 2.442 365 S HA -0.087 4.383 4.470 0.000 0.000 0.236 365 S C 1.523 176.131 174.600 0.013 0.000 1.007 365 S CA 0.707 58.912 58.200 0.008 0.000 0.965 365 S CB -0.318 62.885 63.200 0.005 0.000 0.773 365 S HN 0.573 nan 8.310 nan 0.000 0.504 366 Q N -0.131 119.678 119.800 0.014 0.000 2.356 366 Q HA 0.333 4.673 4.340 0.000 0.000 0.205 366 Q C -0.195 175.821 176.000 0.025 0.000 0.901 366 Q CA -0.170 55.644 55.803 0.018 0.000 0.938 366 Q CB 0.282 29.028 28.738 0.014 0.000 1.081 366 Q HN 0.471 nan 8.270 nan 0.000 0.517 367 I N 2.099 122.685 120.570 0.026 0.000 2.588 367 I HA 0.040 4.210 4.170 0.000 0.000 0.283 367 I C 0.169 176.317 176.117 0.052 0.000 1.119 367 I CA 0.227 61.548 61.300 0.036 0.000 1.419 367 I CB 0.609 38.628 38.000 0.032 0.000 1.394 367 I HN -0.083 nan 8.210 nan 0.000 0.562 368 K N 7.212 127.654 120.400 0.070 0.000 2.339 368 K HA 0.428 4.748 4.320 0.000 0.000 0.264 368 K C -2.484 174.189 176.600 0.123 0.000 0.986 368 K CA -2.016 54.327 56.287 0.092 0.000 0.866 368 K CB 1.384 33.946 32.500 0.103 0.000 1.103 368 K HN 0.185 nan 8.250 nan 0.000 0.441 369 P HA -0.027 nan 4.420 nan 0.000 0.262 369 P C 0.884 178.351 177.300 0.279 0.000 1.182 369 P CA 1.010 64.234 63.100 0.208 0.000 0.761 369 P CB 0.519 32.309 31.700 0.151 0.000 0.795 370 G N 3.550 112.508 108.800 0.264 0.000 2.284 370 G HA2 -0.384 3.576 3.960 0.000 0.000 0.247 370 G HA3 -0.384 3.576 3.960 0.000 0.000 0.247 370 G C 0.757 175.711 174.900 0.090 0.000 1.012 370 G CA 0.263 45.385 45.100 0.037 0.000 0.618 370 G HN 0.541 nan 8.290 nan 0.000 0.521 371 M N -1.321 118.373 119.600 0.156 0.000 2.703 371 M HA -0.242 4.238 4.480 0.000 0.000 0.186 371 M C 1.605 177.988 176.300 0.139 0.000 0.582 371 M CA 1.524 56.922 55.300 0.162 0.000 0.578 371 M CB -1.732 30.998 32.600 0.218 0.000 2.115 371 M HN 2.326 nan 8.290 nan 0.000 0.611 372 G N -0.436 108.421 108.800 0.096 0.000 2.147 372 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 372 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 372 G C 0.381 175.336 174.900 0.093 0.000 1.005 372 G CA 0.674 45.897 45.100 0.205 0.000 0.713 372 G HN 0.568 nan 8.290 nan 0.000 0.515 373 Q N -0.996 118.745 119.800 -0.099 0.000 2.280 373 Q HA 0.339 4.679 4.340 0.000 0.000 0.228 373 Q C 2.026 177.815 176.000 -0.352 0.000 0.857 373 Q CA 0.273 55.978 55.803 -0.162 0.000 0.939 373 Q CB 0.557 29.207 28.738 -0.146 0.000 1.114 373 Q HN 0.647 nan 8.270 nan 0.000 0.514 374 L N 1.382 122.298 121.223 -0.512 0.000 3.062 374 L HA 0.259 4.599 4.340 0.000 0.000 0.255 374 L C -0.281 176.376 176.870 -0.355 0.000 1.274 374 L CA -0.205 54.297 54.840 -0.563 0.000 1.047 374 L CB 0.114 41.559 42.059 -1.023 0.000 1.402 374 L HN -0.022 nan 8.230 nan 0.000 0.550 375 H N 1.076 120.116 119.070 -0.050 0.000 2.640 375 H HA 0.185 4.742 4.556 0.000 0.000 0.297 375 H C -0.217 175.109 175.328 -0.003 0.000 1.073 375 H CA -0.303 55.755 56.048 0.015 0.000 1.305 375 H CB 1.463 31.239 29.762 0.024 0.000 1.404 375 H HN 0.051 nan 8.280 nan 0.000 0.459 376 E N 2.762 123.033 120.200 0.120 0.000 2.232 376 E HA 0.286 4.637 4.350 0.000 0.000 0.296 376 E C 0.906 177.545 176.600 0.066 0.000 1.372 376 E CA 0.231 56.669 56.400 0.063 0.000 1.527 376 E CB -0.474 29.252 29.700 0.044 0.000 1.424 376 E HN 1.016 nan 8.360 nan 0.000 0.485 377 G N 0.859 109.700 108.800 0.068 0.000 2.545 377 G HA2 -0.317 3.643 3.960 0.000 0.000 0.240 377 G HA3 -0.317 3.643 3.960 0.000 0.000 0.240 377 G C 0.736 175.657 174.900 0.036 0.000 1.172 377 G CA 0.020 45.145 45.100 0.041 0.000 0.949 377 G HN 0.723 nan 8.290 nan 0.000 0.574 378 S N 0.759 116.474 115.700 0.024 0.000 2.577 378 S HA 0.274 4.744 4.470 0.000 0.000 0.219 378 S C 0.687 175.307 174.600 0.033 0.000 0.962 378 S CA 0.654 58.861 58.200 0.012 0.000 0.921 378 S CB -0.337 62.864 63.200 0.002 0.000 0.789 378 S HN 0.724 nan 8.310 nan 0.000 0.497 379 N N 0.000 118.734 118.700 0.056 0.000 1.763 379 N HA 0.000 4.740 4.740 0.000 0.000 0.220 379 N CA 0.000 53.089 53.050 0.065 0.000 0.885 379 N CB 0.000 38.527 38.487 0.066 0.000 1.341 379 N HN 0.000 nan 8.380 nan 0.000 0.667