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 3lcl_1_C DATA FIRST_RESID 3 DATA SEQUENCE TNLRGVMAAL LTPFDQQQAL DKASLRRLVQ FNIQQGIDGL YVGGSTGEAF DATA SEQUENCE VQSLSEREQV LEIVAEEAKG KIKLIAHVGC VSTAESQQLA ASAKRYGFDA DATA SEQUENCE VSAVTPFYYP FSFEEHCDHY RAIIDSADGL PMVVYNIPAL SGVKLTLDQI DATA SEQUENCE NTLVTLPGVG ALKQTSGDLY QMEQIRREHP DLVLYNGYDE IFASGLLAGA DATA SEQUENCE DGGIGSTYNI MGWRYQGIVK ALKEGDIQTA QKLQTECNKV IDLLIKTGIF DATA SEQUENCE RGLKTVLHYM DVISVPLCRK PFGPVDEKYL PELKALAQQL MQER 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.717 174.700 0.028 0.000 1.109 3 T CA 0.000 62.114 62.100 0.023 0.000 1.349 3 T CB 0.000 68.883 68.868 0.025 0.000 0.612 4 N N 0.006 118.726 118.700 0.034 0.000 3.038 4 N HA 0.663 5.403 4.740 -0.001 0.000 0.307 4 N C -0.187 175.359 175.510 0.060 0.000 1.441 4 N CA -1.225 51.847 53.050 0.037 0.000 0.772 4 N CB 0.669 39.170 38.487 0.023 0.000 1.651 4 N HN 0.555 nan 8.380 nan 0.000 0.593 5 L N -1.103 120.163 121.223 0.070 0.000 2.667 5 L HA 0.361 4.701 4.340 -0.001 0.000 0.232 5 L C 0.266 177.229 176.870 0.155 0.000 1.138 5 L CA -0.312 54.611 54.840 0.138 0.000 0.921 5 L CB -0.275 41.893 42.059 0.182 0.000 1.180 5 L HN 0.285 nan 8.230 nan 0.000 0.487 6 R N 0.838 121.372 120.500 0.057 0.000 2.594 6 R HA 0.530 4.870 4.340 -0.001 0.000 0.272 6 R C 0.412 176.789 176.300 0.129 0.000 1.074 6 R CA 0.510 56.626 56.100 0.026 0.000 1.105 6 R CB 0.572 30.864 30.300 -0.013 0.000 1.008 6 R HN 0.179 nan 8.270 nan 0.000 0.472 7 G N 0.007 108.915 108.800 0.181 0.000 2.369 7 G HA2 0.014 3.974 3.960 -0.001 0.000 0.295 7 G HA3 0.014 3.974 3.960 -0.001 0.000 0.295 7 G C -1.639 173.434 174.900 0.288 0.000 1.298 7 G CA -1.058 44.165 45.100 0.206 0.000 0.940 7 G HN 0.384 nan 8.290 nan 0.000 0.536 8 V N 2.063 122.107 119.914 0.216 0.000 2.348 8 V HA 0.601 4.721 4.120 -0.001 0.000 0.270 8 V C 0.224 176.433 176.094 0.192 0.000 1.037 8 V CA -0.272 62.149 62.300 0.202 0.000 0.872 8 V CB 0.989 32.827 31.823 0.025 0.000 1.002 8 V HN 0.613 nan 8.190 nan 0.000 0.464 9 M N 4.289 124.025 119.600 0.226 0.000 2.243 9 M HA 0.630 5.110 4.480 -0.001 0.000 0.324 9 M C -0.045 176.294 176.300 0.066 0.000 1.031 9 M CA -0.524 54.838 55.300 0.103 0.000 0.949 9 M CB 1.720 34.292 32.600 -0.047 0.000 1.615 9 M HN 0.560 nan 8.290 nan 0.000 0.430 10 A N 2.590 125.459 122.820 0.081 0.000 2.401 10 A HA 0.695 5.014 4.320 -0.001 0.000 0.259 10 A C 0.378 177.892 177.584 -0.116 0.000 1.103 10 A CA -0.497 51.517 52.037 -0.039 0.000 0.789 10 A CB 0.258 19.296 19.000 0.064 0.000 1.035 10 A HN 0.947 nan 8.150 nan 0.000 0.491 11 A N 2.867 125.546 122.820 -0.235 0.000 2.437 11 A HA 0.483 4.803 4.320 -0.001 0.000 0.303 11 A C 0.054 177.579 177.584 -0.098 0.000 1.324 11 A CA -0.354 51.612 52.037 -0.118 0.000 0.983 11 A CB -0.497 18.396 19.000 -0.178 0.000 1.142 11 A HN 1.058 nan 8.150 nan 0.000 0.541 12 L N 3.212 124.399 121.223 -0.060 0.000 2.490 12 L HA 0.254 4.594 4.340 -0.001 0.000 0.274 12 L C -0.021 176.757 176.870 -0.154 0.000 1.201 12 L CA 0.584 55.376 54.840 -0.080 0.000 0.869 12 L CB 0.239 42.267 42.059 -0.052 0.000 1.123 12 L HN 0.622 nan 8.230 nan 0.000 0.484 13 L N 3.590 124.713 121.223 -0.167 0.000 2.416 13 L HA 0.443 4.783 4.340 -0.001 0.000 0.262 13 L C 0.268 176.970 176.870 -0.280 0.000 1.093 13 L CA -0.471 54.214 54.840 -0.258 0.000 0.801 13 L CB 1.130 43.062 42.059 -0.213 0.000 1.191 13 L HN 0.536 nan 8.230 nan 0.000 0.459 14 T N 1.976 116.285 114.554 -0.409 0.000 2.874 14 T HA 0.335 4.685 4.350 -0.001 0.000 0.321 14 T C -2.498 171.688 174.700 -0.856 0.000 1.075 14 T CA -1.222 60.543 62.100 -0.559 0.000 0.966 14 T CB 1.150 69.654 68.868 -0.605 0.000 1.001 14 T HN 0.221 nan 8.240 nan 0.000 0.476 15 P HA 0.353 nan 4.420 nan 0.000 0.271 15 P C -0.857 176.151 177.300 -0.487 0.000 1.220 15 P CA -0.256 62.590 63.100 -0.424 0.000 0.768 15 P CB 0.340 31.915 31.700 -0.208 0.000 0.848 16 F N 1.248 121.174 119.950 -0.040 0.000 2.598 16 F HA 0.372 4.899 4.527 -0.001 0.000 0.327 16 F C 0.873 176.654 175.800 -0.033 0.000 1.057 16 F CA -0.728 57.255 58.000 -0.029 0.000 0.957 16 F CB 0.796 39.784 39.000 -0.019 0.000 1.278 16 F HN 0.266 nan 8.300 nan 0.000 0.484 17 D N -0.562 119.955 120.400 0.196 0.000 2.506 17 D HA 0.142 4.781 4.640 -0.001 0.000 0.272 17 D C 0.721 177.059 176.300 0.063 0.000 1.214 17 D CA -0.394 53.658 54.000 0.086 0.000 1.067 17 D CB 0.359 41.194 40.800 0.058 0.000 1.117 17 D HN 0.319 nan 8.370 nan 0.000 0.578 18 Q N -1.132 118.683 119.800 0.025 0.000 2.248 18 Q HA -0.130 4.210 4.340 -0.001 0.000 0.208 18 Q C 0.891 176.894 176.000 0.006 0.000 0.984 18 Q CA 1.217 57.026 55.803 0.009 0.000 0.875 18 Q CB -0.120 28.618 28.738 0.000 0.000 0.910 18 Q HN 0.533 nan 8.270 nan 0.000 0.433 19 Q N -0.042 119.762 119.800 0.007 0.000 2.204 19 Q HA 0.094 4.434 4.340 -0.001 0.000 0.209 19 Q C -0.061 175.915 176.000 -0.041 0.000 0.861 19 Q CA -0.075 55.721 55.803 -0.012 0.000 0.971 19 Q CB 0.645 29.380 28.738 -0.006 0.000 1.095 19 Q HN 0.383 nan 8.270 nan 0.000 0.486 20 Q N -1.468 118.303 119.800 -0.047 0.000 2.452 20 Q HA -0.205 4.135 4.340 -0.001 0.000 0.248 20 Q C -0.186 175.689 176.000 -0.208 0.000 0.874 20 Q CA 0.827 56.512 55.803 -0.197 0.000 1.208 20 Q CB -1.795 26.778 28.738 -0.275 0.000 1.569 20 Q HN 0.398 nan 8.270 nan 0.000 0.579 21 A N 0.708 123.534 122.820 0.010 0.000 2.304 21 A HA 0.584 4.904 4.320 -0.001 0.000 0.301 21 A C 0.078 177.823 177.584 0.269 0.000 1.132 21 A CA -0.549 51.538 52.037 0.082 0.000 0.819 21 A CB 0.650 19.680 19.000 0.049 0.000 1.094 21 A HN 0.278 nan 8.150 nan 0.000 0.492 22 L N 1.183 122.579 121.223 0.288 0.000 2.578 22 L HA 0.081 4.420 4.340 -0.001 0.000 0.279 22 L C -0.068 176.867 176.870 0.109 0.000 1.227 22 L CA 0.621 55.604 54.840 0.238 0.000 0.900 22 L CB 0.131 42.266 42.059 0.127 0.000 1.144 22 L HN 0.648 nan 8.230 nan 0.000 0.496 23 D N 4.203 124.630 120.400 0.045 0.000 2.499 23 D HA 0.136 4.775 4.640 -0.001 0.000 0.225 23 D C 0.877 177.163 176.300 -0.023 0.000 1.124 23 D CA -0.188 53.819 54.000 0.011 0.000 0.938 23 D CB 0.528 41.327 40.800 -0.001 0.000 1.014 23 D HN 0.637 nan 8.370 nan 0.000 0.517 24 K N 1.596 121.988 120.400 -0.012 0.000 2.059 24 K HA -0.215 4.105 4.320 -0.001 0.000 0.212 24 K C 1.880 178.465 176.600 -0.026 0.000 1.050 24 K CA 1.621 57.895 56.287 -0.023 0.000 0.927 24 K CB -0.021 32.470 32.500 -0.015 0.000 0.714 24 K HN 0.397 nan 8.250 nan 0.000 0.447 25 A N 1.135 123.944 122.820 -0.018 0.000 1.883 25 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 25 A C 2.267 179.837 177.584 -0.023 0.000 1.186 25 A CA 2.058 54.085 52.037 -0.017 0.000 0.624 25 A CB -0.599 18.395 19.000 -0.010 0.000 0.822 25 A HN 0.211 nan 8.150 nan 0.000 0.444 26 S N -0.715 114.966 115.700 -0.031 0.000 2.402 26 S HA -0.089 4.380 4.470 -0.001 0.000 0.229 26 S C 1.827 176.395 174.600 -0.053 0.000 1.021 26 S CA 1.202 59.377 58.200 -0.043 0.000 0.974 26 S CB -0.366 62.804 63.200 -0.051 0.000 0.800 26 S HN 0.491 nan 8.310 nan 0.000 0.484 27 L N 2.323 123.508 121.223 -0.064 0.000 2.017 27 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 27 L C 2.170 179.018 176.870 -0.037 0.000 1.073 27 L CA 1.743 56.542 54.840 -0.069 0.000 0.745 27 L CB -0.510 41.502 42.059 -0.079 0.000 0.894 27 L HN 0.120 nan 8.230 nan 0.000 0.432 28 R N -0.861 119.623 120.500 -0.028 0.000 2.081 28 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 28 R C 2.389 178.693 176.300 0.006 0.000 1.131 28 R CA 1.575 57.666 56.100 -0.014 0.000 0.960 28 R CB -0.378 29.913 30.300 -0.015 0.000 0.856 28 R HN 0.390 nan 8.270 nan 0.000 0.436 29 R N 0.362 120.864 120.500 0.003 0.000 2.096 29 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 29 R C 2.261 178.601 176.300 0.066 0.000 1.127 29 R CA 1.012 57.125 56.100 0.022 0.000 0.968 29 R CB -0.376 29.916 30.300 -0.013 0.000 0.861 29 R HN 0.110 nan 8.270 nan 0.000 0.440 30 L N 0.633 121.881 121.223 0.042 0.000 2.056 30 L HA -0.117 4.223 4.340 -0.001 0.000 0.207 30 L C 2.034 178.986 176.870 0.136 0.000 1.078 30 L CA 1.488 56.386 54.840 0.097 0.000 0.749 30 L CB -0.297 41.776 42.059 0.025 0.000 0.901 30 L HN -0.109 nan 8.230 nan 0.000 0.433 31 V N -0.436 119.518 119.914 0.066 0.000 2.295 31 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 31 V C 2.658 178.792 176.094 0.067 0.000 1.049 31 V CA 1.709 64.038 62.300 0.048 0.000 1.024 31 V CB -0.672 31.157 31.823 0.009 0.000 0.648 31 V HN 0.502 nan 8.190 nan 0.000 0.447 32 Q N -1.127 118.719 119.800 0.077 0.000 2.167 32 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 32 Q C 2.057 178.137 176.000 0.132 0.000 0.970 32 Q CA 1.536 57.387 55.803 0.080 0.000 0.855 32 Q CB -0.569 28.211 28.738 0.070 0.000 0.911 32 Q HN 0.662 nan 8.270 nan 0.000 0.438 33 F N 2.266 122.229 119.950 0.021 0.000 2.134 33 F HA -0.143 4.383 4.527 -0.001 0.000 0.299 33 F C 1.814 177.654 175.800 0.066 0.000 1.097 33 F CA 1.132 59.158 58.000 0.043 0.000 1.264 33 F CB -0.250 38.778 39.000 0.047 0.000 1.001 33 F HN 0.088 nan 8.300 nan 0.000 0.479 34 N N 0.830 119.551 118.700 0.036 0.000 2.120 34 N HA -0.178 4.562 4.740 -0.001 0.000 0.188 34 N C 2.151 177.629 175.510 -0.054 0.000 1.024 34 N CA 1.872 54.895 53.050 -0.045 0.000 0.852 34 N CB -0.370 38.141 38.487 0.040 0.000 1.003 34 N HN 0.350 nan 8.380 nan 0.000 0.424 35 I N 1.627 122.187 120.570 -0.016 0.000 2.163 35 I HA -0.261 3.908 4.170 -0.001 0.000 0.243 35 I C 2.144 178.241 176.117 -0.034 0.000 1.085 35 I CA 1.082 62.374 61.300 -0.015 0.000 1.347 35 I CB -0.215 37.784 38.000 -0.002 0.000 1.044 35 I HN 0.096 nan 8.210 nan 0.000 0.408 36 Q N 0.389 120.158 119.800 -0.053 0.000 2.364 36 Q HA -0.192 4.148 4.340 -0.001 0.000 0.207 36 Q C 1.934 177.871 176.000 -0.105 0.000 0.970 36 Q CA 1.158 56.920 55.803 -0.068 0.000 0.888 36 Q CB -0.231 28.478 28.738 -0.048 0.000 0.951 36 Q HN 0.641 nan 8.270 nan 0.000 0.469 37 Q N -1.024 118.696 119.800 -0.134 0.000 2.432 37 Q HA 0.076 4.416 4.340 -0.001 0.000 0.205 37 Q C 0.658 176.675 176.000 0.029 0.000 0.945 37 Q CA 0.568 56.342 55.803 -0.049 0.000 0.924 37 Q CB 0.436 29.159 28.738 -0.026 0.000 1.016 37 Q HN 0.525 nan 8.270 nan 0.000 0.503 38 G N 1.299 110.099 108.800 -0.000 0.000 2.131 38 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.223 38 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.223 38 G C -0.017 174.899 174.900 0.027 0.000 0.990 38 G CA -0.227 44.884 45.100 0.018 0.000 0.671 38 G HN 0.280 nan 8.290 nan 0.000 0.521 39 I N 1.137 121.719 120.570 0.021 0.000 2.813 39 I HA 0.242 4.412 4.170 -0.001 0.000 0.287 39 I C 1.209 177.349 176.117 0.038 0.000 1.196 39 I CA 0.050 61.369 61.300 0.032 0.000 1.421 39 I CB 0.637 38.659 38.000 0.036 0.000 1.365 39 I HN 0.150 nan 8.210 nan 0.000 0.591 40 D N 4.638 125.072 120.400 0.057 0.000 2.289 40 D HA 0.187 4.827 4.640 -0.001 0.000 0.207 40 D C 0.579 176.914 176.300 0.058 0.000 0.966 40 D CA 0.965 55.002 54.000 0.062 0.000 0.868 40 D CB 0.339 41.193 40.800 0.089 0.000 0.943 40 D HN 0.675 nan 8.370 nan 0.000 0.514 41 G N -0.607 108.228 108.800 0.058 0.000 2.430 41 G HA2 0.505 4.464 3.960 -0.001 0.000 0.300 41 G HA3 0.505 4.464 3.960 -0.001 0.000 0.300 41 G C -1.999 172.927 174.900 0.044 0.000 1.330 41 G CA -0.803 44.324 45.100 0.045 0.000 0.813 41 G HN 0.026 nan 8.290 nan 0.000 0.487 42 L N -0.187 121.060 121.223 0.040 0.000 2.401 42 L HA 0.508 4.848 4.340 -0.001 0.000 0.266 42 L C -1.506 175.422 176.870 0.098 0.000 0.991 42 L CA -0.965 53.906 54.840 0.051 0.000 0.818 42 L CB 2.712 44.790 42.059 0.032 0.000 1.321 42 L HN 0.623 nan 8.230 nan 0.000 0.413 43 Y N 3.034 123.285 120.300 -0.082 0.000 2.417 43 Y HA 0.564 5.114 4.550 -0.000 0.000 0.336 43 Y C -0.705 175.159 175.900 -0.060 0.000 0.961 43 Y CA -0.633 57.406 58.100 -0.103 0.000 1.215 43 Y CB 1.119 39.438 38.460 -0.237 0.000 1.120 43 Y HN 0.203 nan 8.280 nan 0.000 0.499 44 V N 5.191 124.988 119.914 -0.194 0.000 2.483 44 V HA 0.610 4.730 4.120 -0.001 0.000 0.295 44 V C 0.683 176.628 176.094 -0.247 0.000 1.035 44 V CA -0.155 62.061 62.300 -0.140 0.000 0.896 44 V CB 1.127 32.981 31.823 0.052 0.000 0.986 44 V HN 1.002 nan 8.190 nan 0.000 0.447 45 G N 3.133 111.822 108.800 -0.186 0.000 2.132 45 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.234 45 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.234 45 G C 0.420 175.240 174.900 -0.134 0.000 0.989 45 G CA 0.070 45.075 45.100 -0.158 0.000 0.676 45 G HN 1.310 nan 8.290 nan 0.000 0.522 46 G N -0.468 108.207 108.800 -0.207 0.000 2.543 46 G HA2 0.591 4.551 3.960 -0.001 0.000 0.267 46 G HA3 0.591 4.551 3.960 -0.001 0.000 0.267 46 G C 1.319 176.133 174.900 -0.144 0.000 1.406 46 G CA 0.967 45.916 45.100 -0.251 0.000 1.048 46 G HN 0.644 nan 8.290 nan 0.000 0.548 47 S N -0.514 115.244 115.700 0.097 0.000 2.365 47 S HA -0.174 4.296 4.470 -0.001 0.000 0.225 47 S C 2.441 177.024 174.600 -0.028 0.000 1.039 47 S CA 2.085 60.435 58.200 0.250 0.000 1.033 47 S CB -0.608 62.828 63.200 0.394 0.000 0.887 47 S HN 0.594 nan 8.310 nan 0.000 0.447 48 T N 1.227 115.664 114.554 -0.195 0.000 2.929 48 T HA -0.011 4.338 4.350 -0.001 0.000 0.271 48 T C 1.713 175.991 174.700 -0.703 0.000 1.085 48 T CA 1.178 62.837 62.100 -0.734 0.000 1.125 48 T CB -0.435 68.241 68.868 -0.320 0.000 0.874 48 T HN 0.565 nan 8.240 nan 0.000 0.494 49 G N 0.438 109.011 108.800 -0.378 0.000 3.088 49 G HA2 0.153 4.113 3.960 -0.001 0.000 0.212 49 G HA3 0.153 4.113 3.960 -0.001 0.000 0.212 49 G C 0.207 174.979 174.900 -0.213 0.000 1.173 49 G CA -0.257 44.666 45.100 -0.295 0.000 0.779 49 G HN 0.555 nan 8.290 nan 0.000 0.540 50 E N -1.360 118.718 120.200 -0.204 0.000 2.586 50 E HA -0.308 4.042 4.350 -0.001 0.000 0.259 50 E C 1.731 178.371 176.600 0.066 0.000 1.107 50 E CA 0.067 56.505 56.400 0.064 0.000 0.754 50 E CB -1.385 28.445 29.700 0.217 0.000 1.335 50 E HN 0.520 nan 8.360 nan 0.000 0.411 51 A N -0.189 122.548 122.820 -0.138 0.000 1.978 51 A HA -0.136 4.184 4.320 -0.001 0.000 0.220 51 A C 1.450 178.890 177.584 -0.241 0.000 1.170 51 A CA 1.393 53.276 52.037 -0.258 0.000 0.636 51 A CB -0.378 18.342 19.000 -0.467 0.000 0.810 51 A HN 0.307 nan 8.150 nan 0.000 0.448 52 F N -0.563 119.501 119.950 0.190 0.000 2.802 52 F HA 0.093 4.620 4.527 -0.000 0.000 0.300 52 F C 1.456 177.350 175.800 0.156 0.000 1.168 52 F CA 0.784 58.903 58.000 0.200 0.000 1.433 52 F CB 0.031 39.166 39.000 0.225 0.000 1.115 52 F HN 0.151 nan 8.300 nan 0.000 0.582 53 V N -3.216 116.842 119.914 0.239 0.000 3.078 53 V HA 0.368 4.487 4.120 -0.001 0.000 0.344 53 V C -0.095 176.061 176.094 0.103 0.000 1.409 53 V CA -0.331 62.069 62.300 0.167 0.000 1.146 53 V CB -0.636 31.295 31.823 0.181 0.000 1.126 53 V HN 0.111 nan 8.190 nan 0.000 0.513 54 Q N 1.203 121.061 119.800 0.098 0.000 2.387 54 Q HA 0.669 5.009 4.340 -0.001 0.000 0.273 54 Q C -0.082 175.949 176.000 0.053 0.000 1.089 54 Q CA -0.329 55.516 55.803 0.069 0.000 0.824 54 Q CB 2.638 31.421 28.738 0.074 0.000 1.367 54 Q HN 0.645 nan 8.270 nan 0.000 0.443 55 S N 0.375 116.099 115.700 0.040 0.000 2.645 55 S HA 0.300 4.769 4.470 -0.001 0.000 0.266 55 S C 1.134 175.748 174.600 0.024 0.000 1.258 55 S CA -0.655 57.564 58.200 0.032 0.000 0.990 55 S CB 0.501 63.715 63.200 0.023 0.000 0.967 55 S HN 0.674 nan 8.310 nan 0.000 0.556 56 L N 1.035 122.268 121.223 0.018 0.000 2.042 56 L HA -0.109 4.231 4.340 -0.001 0.000 0.210 56 L C 3.087 179.963 176.870 0.010 0.000 1.076 56 L CA 1.685 56.529 54.840 0.006 0.000 0.749 56 L CB -0.892 41.167 42.059 -0.000 0.000 0.893 56 L HN 0.929 nan 8.230 nan 0.000 0.432 57 S N -0.258 115.451 115.700 0.016 0.000 2.370 57 S HA -0.228 4.242 4.470 -0.001 0.000 0.226 57 S C 1.813 176.430 174.600 0.028 0.000 1.033 57 S CA 1.653 59.868 58.200 0.024 0.000 1.011 57 S CB -0.118 63.095 63.200 0.021 0.000 0.852 57 S HN 0.451 nan 8.310 nan 0.000 0.457 58 E N 0.193 120.410 120.200 0.029 0.000 2.106 58 E HA -0.088 4.262 4.350 -0.001 0.000 0.192 58 E C 2.503 179.119 176.600 0.027 0.000 0.984 58 E CA 0.839 57.262 56.400 0.038 0.000 0.806 58 E CB -0.096 29.638 29.700 0.057 0.000 0.750 58 E HN 0.476 nan 8.360 nan 0.000 0.458 59 R N 0.910 121.417 120.500 0.011 0.000 2.075 59 R HA -0.114 4.226 4.340 -0.001 0.000 0.232 59 R C 2.199 178.495 176.300 -0.006 0.000 1.126 59 R CA 1.217 57.307 56.100 -0.016 0.000 0.963 59 R CB -0.108 30.166 30.300 -0.043 0.000 0.858 59 R HN 0.228 nan 8.270 nan 0.000 0.435 60 E N 0.634 120.850 120.200 0.028 0.000 2.077 60 E HA -0.268 4.082 4.350 -0.001 0.000 0.193 60 E C 2.065 178.710 176.600 0.075 0.000 0.989 60 E CA 1.010 57.477 56.400 0.112 0.000 0.800 60 E CB -0.069 29.717 29.700 0.144 0.000 0.746 60 E HN 0.367 nan 8.360 nan 0.000 0.452 61 Q N 0.929 120.742 119.800 0.022 0.000 2.096 61 Q HA -0.167 4.173 4.340 -0.001 0.000 0.204 61 Q C 2.245 178.213 176.000 -0.054 0.000 0.982 61 Q CA 1.356 57.142 55.803 -0.029 0.000 0.850 61 Q CB 0.139 28.874 28.738 -0.005 0.000 0.901 61 Q HN 0.130 nan 8.270 nan 0.000 0.422 62 V N 0.956 120.854 119.914 -0.027 0.000 2.358 62 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 62 V C 2.327 178.420 176.094 -0.002 0.000 1.047 62 V CA 1.441 63.723 62.300 -0.030 0.000 1.035 62 V CB -0.488 31.312 31.823 -0.039 0.000 0.658 62 V HN 0.388 nan 8.190 nan 0.000 0.452 63 L N -0.133 121.100 121.223 0.018 0.000 1.989 63 L HA -0.241 4.099 4.340 -0.001 0.000 0.211 63 L C 2.613 179.564 176.870 0.134 0.000 1.071 63 L CA 2.258 57.185 54.840 0.144 0.000 0.749 63 L CB -0.644 41.436 42.059 0.036 0.000 0.890 63 L HN 0.420 nan 8.230 nan 0.000 0.431 64 E N 0.773 120.787 120.200 -0.311 0.000 2.058 64 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 64 E C 2.272 178.709 176.600 -0.271 0.000 0.997 64 E CA 1.510 57.493 56.400 -0.694 0.000 0.801 64 E CB -0.071 29.065 29.700 -0.939 0.000 0.746 64 E HN 0.443 nan 8.360 nan 0.000 0.450 65 I N 0.322 120.795 120.570 -0.161 0.000 2.226 65 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 65 I C 2.376 178.454 176.117 -0.065 0.000 1.100 65 I CA 0.659 61.900 61.300 -0.097 0.000 1.374 65 I CB -0.166 37.792 38.000 -0.070 0.000 1.057 65 I HN 0.089 nan 8.210 nan 0.000 0.413 66 V N 1.146 121.045 119.914 -0.025 0.000 2.343 66 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 66 V C 2.736 178.771 176.094 -0.098 0.000 1.051 66 V CA 1.999 64.285 62.300 -0.023 0.000 1.036 66 V CB -1.017 30.840 31.823 0.057 0.000 0.654 66 V HN 0.497 nan 8.190 nan 0.000 0.451 67 A N -0.296 122.454 122.820 -0.118 0.000 1.877 67 A HA -0.257 4.062 4.320 -0.001 0.000 0.216 67 A C 2.166 179.671 177.584 -0.132 0.000 1.186 67 A CA 1.929 53.837 52.037 -0.215 0.000 0.620 67 A CB -0.510 18.424 19.000 -0.109 0.000 0.822 67 A HN 0.622 nan 8.150 nan 0.000 0.443 68 E N -0.460 119.681 120.200 -0.098 0.000 2.085 68 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 68 E C 1.955 178.517 176.600 -0.064 0.000 0.994 68 E CA 1.294 57.650 56.400 -0.073 0.000 0.801 68 E CB -0.112 29.546 29.700 -0.071 0.000 0.743 68 E HN 0.555 nan 8.360 nan 0.000 0.453 69 E N -0.411 119.750 120.200 -0.065 0.000 2.112 69 E HA -0.043 4.307 4.350 -0.001 0.000 0.190 69 E C 1.433 178.000 176.600 -0.055 0.000 0.979 69 E CA 0.970 57.340 56.400 -0.050 0.000 0.814 69 E CB 0.290 29.967 29.700 -0.038 0.000 0.762 69 E HN 0.227 nan 8.360 nan 0.000 0.460 70 A N 0.496 123.265 122.820 -0.084 0.000 2.456 70 A HA 0.096 4.416 4.320 -0.001 0.000 0.237 70 A C 0.968 178.485 177.584 -0.112 0.000 1.217 70 A CA -0.337 51.648 52.037 -0.087 0.000 0.962 70 A CB 0.200 19.149 19.000 -0.085 0.000 1.079 70 A HN -0.023 nan 8.150 nan 0.000 0.536 71 K N 0.566 120.880 120.400 -0.143 0.000 2.491 71 K HA 0.264 4.583 4.320 -0.001 0.000 0.279 71 K C 1.203 177.753 176.600 -0.083 0.000 1.026 71 K CA 1.205 57.406 56.287 -0.144 0.000 1.070 71 K CB -0.170 32.248 32.500 -0.137 0.000 0.887 71 K HN 0.880 nan 8.250 nan 0.000 0.481 72 G N 3.692 112.450 108.800 -0.069 0.000 2.217 72 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.246 72 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.246 72 G C 0.728 175.609 174.900 -0.032 0.000 0.990 72 G CA 0.578 45.654 45.100 -0.040 0.000 0.627 72 G HN 0.693 nan 8.290 nan 0.000 0.522 73 K N -0.261 120.116 120.400 -0.039 0.000 2.262 73 K HA 0.489 4.809 4.320 -0.001 0.000 0.200 73 K C 1.251 177.839 176.600 -0.020 0.000 1.058 73 K CA 1.207 57.478 56.287 -0.026 0.000 0.974 73 K CB 0.473 32.956 32.500 -0.027 0.000 0.910 73 K HN 0.720 nan 8.250 nan 0.000 0.484 74 I N -2.209 118.342 120.570 -0.031 0.000 3.191 74 I HA 0.422 4.592 4.170 -0.001 0.000 0.313 74 I C -1.217 174.884 176.117 -0.027 0.000 1.193 74 I CA -1.493 59.797 61.300 -0.016 0.000 0.968 74 I CB 1.586 39.580 38.000 -0.009 0.000 1.262 74 I HN -0.345 nan 8.210 nan 0.000 0.456 75 K N 2.699 123.100 120.400 0.003 0.000 2.326 75 K HA 0.530 4.850 4.320 -0.001 0.000 0.275 75 K C -0.921 175.674 176.600 -0.008 0.000 1.018 75 K CA -0.103 56.191 56.287 0.012 0.000 0.962 75 K CB 0.875 33.412 32.500 0.062 0.000 0.953 75 K HN 0.547 nan 8.250 nan 0.000 0.475 76 L N 4.538 125.744 121.223 -0.029 0.000 2.372 76 L HA 0.485 4.824 4.340 -0.001 0.000 0.274 76 L C -0.261 176.738 176.870 0.215 0.000 0.988 76 L CA -0.527 54.286 54.840 -0.045 0.000 0.833 76 L CB 1.161 42.913 42.059 -0.511 0.000 1.236 76 L HN 0.393 nan 8.230 nan 0.000 0.410 77 I N 2.891 123.620 120.570 0.264 0.000 2.378 77 I HA 0.521 4.691 4.170 -0.001 0.000 0.291 77 I C 0.234 176.414 176.117 0.105 0.000 0.992 77 I CA -0.474 60.962 61.300 0.227 0.000 1.154 77 I CB 2.037 40.146 38.000 0.182 0.000 1.315 77 I HN 0.614 nan 8.210 nan 0.000 0.448 78 A N 5.954 128.741 122.820 -0.055 0.000 2.249 78 A HA 0.280 4.600 4.320 -0.001 0.000 0.314 78 A C -0.405 176.953 177.584 -0.377 0.000 1.290 78 A CA -0.409 51.368 52.037 -0.434 0.000 0.893 78 A CB 0.080 18.525 19.000 -0.925 0.000 1.165 78 A HN 0.791 nan 8.150 nan 0.000 0.530 79 H N 3.746 122.498 119.070 -0.530 0.000 2.864 79 H HA 0.285 4.841 4.556 -0.000 0.000 0.281 79 H C 0.401 175.595 175.328 -0.223 0.000 1.093 79 H CA 0.584 56.400 56.048 -0.386 0.000 1.453 79 H CB 1.274 30.749 29.762 -0.478 0.000 1.462 79 H HN 0.544 nan 8.280 nan 0.000 0.480 80 V N 2.675 122.231 119.914 -0.595 0.000 3.483 80 V HA 0.401 4.520 4.120 -0.001 0.000 0.301 80 V C 1.070 176.937 176.094 -0.377 0.000 1.389 80 V CA 0.055 62.114 62.300 -0.401 0.000 1.101 80 V CB -0.045 31.610 31.823 -0.281 0.000 0.971 80 V HN 0.678 nan 8.190 nan 0.000 0.434 81 G N -0.128 108.255 108.800 -0.695 0.000 2.398 81 G HA2 0.415 4.375 3.960 -0.001 0.000 0.246 81 G HA3 0.415 4.375 3.960 -0.001 0.000 0.246 81 G C -0.342 174.712 174.900 0.257 0.000 1.289 81 G CA 0.429 45.455 45.100 -0.124 0.000 0.869 81 G HN 0.552 nan 8.290 nan 0.000 0.543 82 C N 0.795 120.235 119.300 0.234 0.000 3.285 82 C HA 0.362 4.821 4.460 -0.001 0.000 0.320 82 C C 1.659 176.677 174.990 0.048 0.000 1.411 82 C CA -0.536 58.620 59.018 0.229 0.000 1.429 82 C CB 1.464 29.274 27.740 0.116 0.000 1.812 82 C HN 0.545 nan 8.230 nan 0.000 0.454 83 V N 1.096 120.925 119.914 -0.141 0.000 2.358 83 V HA -0.074 4.045 4.120 -0.001 0.000 0.246 83 V C 1.349 177.373 176.094 -0.117 0.000 1.047 83 V CA 1.953 64.091 62.300 -0.270 0.000 1.035 83 V CB -0.362 31.292 31.823 -0.282 0.000 0.658 83 V HN 0.876 nan 8.190 nan 0.000 0.452 84 S N -0.228 115.458 115.700 -0.023 0.000 2.531 84 S HA 0.037 4.506 4.470 -0.001 0.000 0.279 84 S C 1.356 175.985 174.600 0.049 0.000 1.305 84 S CA 0.161 58.360 58.200 -0.002 0.000 1.058 84 S CB 1.224 64.426 63.200 0.003 0.000 0.899 84 S HN 0.486 nan 8.310 nan 0.000 0.493 85 T N 5.316 119.891 114.554 0.035 0.000 2.737 85 T HA -0.038 4.311 4.350 -0.001 0.000 0.265 85 T C 2.164 176.804 174.700 -0.099 0.000 1.038 85 T CA 1.394 63.478 62.100 -0.026 0.000 1.144 85 T CB -0.619 68.221 68.868 -0.047 0.000 0.866 85 T HN 0.798 nan 8.240 nan 0.000 0.434 86 A N 1.833 124.613 122.820 -0.068 0.000 1.908 86 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 86 A C 2.205 179.750 177.584 -0.065 0.000 1.181 86 A CA 1.711 53.707 52.037 -0.068 0.000 0.627 86 A CB -0.561 18.409 19.000 -0.050 0.000 0.818 86 A HN 0.593 nan 8.150 nan 0.000 0.445 87 E N -0.126 120.048 120.200 -0.045 0.000 2.072 87 E HA -0.107 4.243 4.350 -0.001 0.000 0.191 87 E C 2.295 178.858 176.600 -0.062 0.000 0.985 87 E CA 1.239 57.616 56.400 -0.038 0.000 0.801 87 E CB -0.191 29.504 29.700 -0.008 0.000 0.750 87 E HN 0.593 nan 8.360 nan 0.000 0.452 88 S N 1.281 116.936 115.700 -0.074 0.000 2.368 88 S HA -0.201 4.269 4.470 -0.001 0.000 0.225 88 S C 1.966 176.472 174.600 -0.157 0.000 1.030 88 S CA 1.066 59.192 58.200 -0.124 0.000 0.999 88 S CB -0.188 62.908 63.200 -0.174 0.000 0.844 88 S HN 0.269 nan 8.310 nan 0.000 0.459 89 Q N 0.768 120.476 119.800 -0.154 0.000 2.124 89 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 89 Q C 2.426 178.353 176.000 -0.123 0.000 0.977 89 Q CA 1.262 56.979 55.803 -0.143 0.000 0.850 89 Q CB -0.193 28.469 28.738 -0.128 0.000 0.901 89 Q HN 0.605 nan 8.270 nan 0.000 0.429 90 Q N 0.698 120.435 119.800 -0.105 0.000 2.050 90 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 90 Q C 2.021 177.948 176.000 -0.122 0.000 0.980 90 Q CA 1.100 56.844 55.803 -0.098 0.000 0.840 90 Q CB -0.020 28.675 28.738 -0.072 0.000 0.898 90 Q HN 0.401 nan 8.270 nan 0.000 0.424 91 L N 0.111 121.257 121.223 -0.128 0.000 2.141 91 L HA -0.120 4.220 4.340 -0.001 0.000 0.209 91 L C 2.567 179.317 176.870 -0.200 0.000 1.094 91 L CA 0.755 55.501 54.840 -0.157 0.000 0.763 91 L CB -0.569 41.398 42.059 -0.155 0.000 0.908 91 L HN 0.291 nan 8.230 nan 0.000 0.437 92 A N 0.305 123.017 122.820 -0.181 0.000 1.877 92 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 92 A C 2.558 180.040 177.584 -0.171 0.000 1.186 92 A CA 1.751 53.684 52.037 -0.173 0.000 0.620 92 A CB -0.715 18.198 19.000 -0.145 0.000 0.822 92 A HN 0.382 nan 8.150 nan 0.000 0.443 93 A N -0.590 122.134 122.820 -0.161 0.000 1.940 93 A HA -0.082 4.238 4.320 -0.001 0.000 0.219 93 A C 2.433 179.872 177.584 -0.241 0.000 1.176 93 A CA 2.153 54.094 52.037 -0.162 0.000 0.631 93 A CB -0.799 18.121 19.000 -0.134 0.000 0.814 93 A HN 0.463 nan 8.150 nan 0.000 0.446 94 S N -0.221 115.292 115.700 -0.310 0.000 2.368 94 S HA 0.033 4.503 4.470 -0.001 0.000 0.224 94 S C 2.317 176.504 174.600 -0.688 0.000 1.029 94 S CA 1.002 58.854 58.200 -0.580 0.000 0.988 94 S CB -0.443 62.488 63.200 -0.449 0.000 0.838 94 S HN 0.798 nan 8.310 nan 0.000 0.462 95 A N 1.947 124.537 122.820 -0.383 0.000 1.908 95 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 95 A C 2.004 179.561 177.584 -0.046 0.000 1.181 95 A CA 2.094 53.966 52.037 -0.274 0.000 0.627 95 A CB -0.537 18.242 19.000 -0.369 0.000 0.818 95 A HN 0.378 nan 8.150 nan 0.000 0.445 96 K N 0.238 120.575 120.400 -0.106 0.000 2.026 96 K HA -0.118 4.201 4.320 -0.001 0.000 0.208 96 K C 2.173 178.749 176.600 -0.041 0.000 1.048 96 K CA 1.859 58.123 56.287 -0.037 0.000 0.929 96 K CB -0.435 32.028 32.500 -0.063 0.000 0.713 96 K HN 0.408 nan 8.250 nan 0.000 0.439 97 R N -0.915 119.485 120.500 -0.167 0.000 2.091 97 R HA -0.165 4.175 4.340 -0.001 0.000 0.238 97 R C 1.397 177.700 176.300 0.005 0.000 1.136 97 R CA 1.699 57.704 56.100 -0.159 0.000 0.959 97 R CB -0.296 29.802 30.300 -0.335 0.000 0.856 97 R HN 0.289 nan 8.270 nan 0.000 0.437 98 Y N -0.677 119.688 120.300 0.109 0.000 2.546 98 Y HA 0.253 4.803 4.550 -0.001 0.000 0.287 98 Y C 1.468 177.454 175.900 0.144 0.000 1.158 98 Y CA 0.392 58.584 58.100 0.154 0.000 1.307 98 Y CB -0.038 38.582 38.460 0.267 0.000 1.036 98 Y HN 0.383 nan 8.280 nan 0.000 0.532 99 G N -0.671 108.285 108.800 0.259 0.000 2.142 99 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.225 99 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.225 99 G C -0.082 174.886 174.900 0.114 0.000 1.015 99 G CA -0.501 44.684 45.100 0.142 0.000 0.716 99 G HN 0.139 nan 8.290 nan 0.000 0.508 100 F N 0.540 120.518 119.950 0.047 0.000 2.440 100 F HA 0.338 4.864 4.527 -0.001 0.000 0.323 100 F C 1.660 177.473 175.800 0.022 0.000 1.192 100 F CA 0.161 58.180 58.000 0.032 0.000 1.252 100 F CB 0.559 39.572 39.000 0.021 0.000 1.214 100 F HN 0.032 nan 8.300 nan 0.000 0.578 101 D N 0.558 121.058 120.400 0.165 0.000 2.305 101 D HA 0.246 4.886 4.640 -0.001 0.000 0.206 101 D C 0.234 176.614 176.300 0.133 0.000 0.974 101 D CA 0.811 54.879 54.000 0.113 0.000 0.871 101 D CB 0.389 41.235 40.800 0.077 0.000 0.947 101 D HN 0.402 nan 8.370 nan 0.000 0.516 102 A N -0.025 122.901 122.820 0.176 0.000 2.566 102 A HA 0.510 4.829 4.320 -0.001 0.000 0.290 102 A C -1.012 176.634 177.584 0.102 0.000 1.071 102 A CA -0.678 51.437 52.037 0.131 0.000 0.658 102 A CB 1.022 20.106 19.000 0.140 0.000 1.285 102 A HN -0.045 nan 8.150 nan 0.000 0.427 103 V N -1.787 118.160 119.914 0.055 0.000 3.103 103 V HA 1.006 5.126 4.120 -0.001 0.000 0.318 103 V C -0.025 176.099 176.094 0.049 0.000 1.114 103 V CA -0.192 62.100 62.300 -0.013 0.000 1.020 103 V CB 1.534 33.325 31.823 -0.053 0.000 1.085 103 V HN 1.829 nan 8.190 nan 0.000 0.446 104 S N 0.368 116.076 115.700 0.013 0.000 2.550 104 S HA 0.893 5.363 4.470 -0.001 0.000 0.270 104 S C -0.937 173.731 174.600 0.115 0.000 1.145 104 S CA 0.082 58.387 58.200 0.174 0.000 0.852 104 S CB 1.673 65.062 63.200 0.315 0.000 1.119 104 S HN 2.299 nan 8.310 nan 0.000 0.465 105 A N 2.381 125.425 122.820 0.372 0.000 2.465 105 A HA 0.676 4.995 4.320 -0.001 0.000 0.292 105 A C -0.564 177.426 177.584 0.677 0.000 1.041 105 A CA -0.509 51.716 52.037 0.313 0.000 0.718 105 A CB 1.258 20.308 19.000 0.083 0.000 1.266 105 A HN 1.228 nan 8.150 nan 0.000 0.403 106 V N 2.744 123.181 119.914 0.872 0.000 2.924 106 V HA 0.498 4.618 4.120 -0.001 0.000 0.305 106 V C 0.990 177.346 176.094 0.435 0.000 1.073 106 V CA 0.664 63.325 62.300 0.601 0.000 1.098 106 V CB 1.299 33.404 31.823 0.470 0.000 1.000 106 V HN 1.370 nan 8.190 nan 0.000 0.484 107 T N 6.136 120.900 114.554 0.350 0.000 2.871 107 T HA 0.201 4.550 4.350 -0.001 0.000 0.296 107 T C -2.338 172.554 174.700 0.319 0.000 0.998 107 T CA -0.917 61.366 62.100 0.305 0.000 1.162 107 T CB 0.478 69.434 68.868 0.147 0.000 0.947 107 T HN 0.756 nan 8.240 nan 0.000 0.536 108 P HA 0.114 nan 4.420 nan 0.000 0.262 108 P C -0.403 177.091 177.300 0.323 0.000 1.182 108 P CA -0.181 62.907 63.100 -0.021 0.000 0.761 108 P CB 0.168 31.515 31.700 -0.588 0.000 0.795 109 F N 1.760 121.844 119.950 0.223 0.000 2.656 109 F HA 0.517 5.044 4.527 -0.000 0.000 0.394 109 F C 1.690 177.608 175.800 0.196 0.000 1.168 109 F CA -1.306 56.801 58.000 0.177 0.000 1.135 109 F CB -0.474 38.541 39.000 0.025 0.000 1.480 109 F HN 0.447 nan 8.300 nan 0.000 0.500 110 Y N -1.219 119.197 120.300 0.195 0.000 2.750 110 Y HA -0.392 4.158 4.550 -0.000 0.000 0.477 110 Y C -0.345 175.417 175.900 -0.229 0.000 1.138 110 Y CA 1.475 59.525 58.100 -0.083 0.000 2.829 110 Y CB -1.716 36.578 38.460 -0.276 0.000 1.073 110 Y HN 0.520 nan 8.280 nan 0.000 0.590 111 Y N 3.936 124.185 120.300 -0.085 0.000 2.346 111 Y HA 0.359 4.909 4.550 -0.001 0.000 0.330 111 Y C -2.025 173.443 175.900 -0.720 0.000 1.178 111 Y CA -1.986 55.823 58.100 -0.485 0.000 1.331 111 Y CB -0.117 37.900 38.460 -0.738 0.000 1.253 111 Y HN -0.008 nan 8.280 nan 0.000 0.529 112 P HA 0.157 nan 4.420 nan 0.000 0.286 112 P C -1.155 175.928 177.300 -0.362 0.000 1.321 112 P CA -0.048 62.903 63.100 -0.249 0.000 0.790 112 P CB 0.070 31.692 31.700 -0.129 0.000 0.897 113 F N 0.740 120.698 119.950 0.014 0.000 2.432 113 F HA 0.396 4.922 4.527 -0.001 0.000 0.329 113 F C 1.406 177.194 175.800 -0.021 0.000 1.076 113 F CA -0.533 57.389 58.000 -0.131 0.000 1.018 113 F CB 0.975 39.687 39.000 -0.480 0.000 1.201 113 F HN 0.181 nan 8.300 nan 0.000 0.489 114 S N 1.745 117.560 115.700 0.192 0.000 2.614 114 S HA 0.118 4.588 4.470 -0.001 0.000 0.265 114 S C 0.839 175.630 174.600 0.318 0.000 1.303 114 S CA -0.472 57.858 58.200 0.217 0.000 1.000 114 S CB 0.346 63.634 63.200 0.147 0.000 0.935 114 S HN 0.588 nan 8.310 nan 0.000 0.551 115 F N 1.244 121.327 119.950 0.223 0.000 2.171 115 F HA -0.037 4.490 4.527 -0.000 0.000 0.300 115 F C 2.394 178.317 175.800 0.204 0.000 1.090 115 F CA 1.928 60.084 58.000 0.259 0.000 1.293 115 F CB -0.596 38.501 39.000 0.162 0.000 1.013 115 F HN 0.955 nan 8.300 nan 0.000 0.486 116 E N 0.087 120.317 120.200 0.051 0.000 2.110 116 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 116 E C 1.978 178.525 176.600 -0.088 0.000 0.988 116 E CA 1.682 58.041 56.400 -0.067 0.000 0.804 116 E CB -0.227 29.487 29.700 0.023 0.000 0.745 116 E HN 0.610 nan 8.360 nan 0.000 0.458 117 E N -0.533 119.638 120.200 -0.047 0.000 2.106 117 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 117 E C 2.184 178.675 176.600 -0.181 0.000 0.984 117 E CA 0.810 57.139 56.400 -0.119 0.000 0.806 117 E CB -0.101 29.535 29.700 -0.107 0.000 0.750 117 E HN 0.428 nan 8.360 nan 0.000 0.458 118 H N 0.004 119.028 119.070 -0.077 0.000 2.321 118 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 118 H C 2.383 177.729 175.328 0.030 0.000 1.087 118 H CA 1.133 57.163 56.048 -0.031 0.000 1.319 118 H CB -0.383 29.438 29.762 0.098 0.000 1.379 118 H HN 0.268 nan 8.280 nan 0.000 0.501 119 C N 0.938 120.198 119.300 -0.067 0.000 2.413 119 C HA -0.128 4.332 4.460 -0.001 0.000 0.276 119 C C 2.482 177.489 174.990 0.027 0.000 1.236 119 C CA 0.894 59.866 59.018 -0.076 0.000 1.735 119 C CB -0.568 26.990 27.740 -0.303 0.000 2.031 119 C HN 0.560 nan 8.230 nan 0.000 0.474 120 D N -0.847 119.538 120.400 -0.025 0.000 2.178 120 D HA -0.133 4.507 4.640 -0.001 0.000 0.201 120 D C 1.730 178.019 176.300 -0.018 0.000 0.980 120 D CA 1.443 55.428 54.000 -0.025 0.000 0.842 120 D CB -0.585 40.185 40.800 -0.049 0.000 0.948 120 D HN 0.674 nan 8.370 nan 0.000 0.472 121 H N -0.448 118.538 119.070 -0.140 0.000 2.293 121 H HA -0.167 4.389 4.556 -0.001 0.000 0.300 121 H C 1.750 176.964 175.328 -0.190 0.000 1.082 121 H CA 1.729 57.642 56.048 -0.225 0.000 1.308 121 H CB -0.329 29.224 29.762 -0.349 0.000 1.375 121 H HN 0.113 nan 8.280 nan 0.000 0.495 122 Y N 0.568 120.866 120.300 -0.004 0.000 2.181 122 Y HA -0.138 4.412 4.550 -0.001 0.000 0.288 122 Y C 2.797 178.645 175.900 -0.085 0.000 1.146 122 Y CA 1.583 59.655 58.100 -0.047 0.000 1.164 122 Y CB -0.206 38.273 38.460 0.032 0.000 0.982 122 Y HN 0.153 nan 8.280 nan 0.000 0.515 123 R N -0.342 120.204 120.500 0.078 0.000 2.083 123 R HA -0.199 4.141 4.340 -0.001 0.000 0.237 123 R C 2.527 178.803 176.300 -0.040 0.000 1.137 123 R CA 1.319 57.429 56.100 0.016 0.000 0.951 123 R CB -0.750 29.551 30.300 0.001 0.000 0.851 123 R HN 0.333 nan 8.270 nan 0.000 0.434 124 A N 1.203 123.969 122.820 -0.090 0.000 1.902 124 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 124 A C 2.170 179.666 177.584 -0.146 0.000 1.181 124 A CA 1.345 53.309 52.037 -0.122 0.000 0.623 124 A CB -0.505 18.401 19.000 -0.156 0.000 0.818 124 A HN 0.207 nan 8.150 nan 0.000 0.443 125 I N -0.584 119.863 120.570 -0.206 0.000 2.315 125 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 125 I C 2.242 178.301 176.117 -0.098 0.000 1.117 125 I CA 1.072 62.257 61.300 -0.192 0.000 1.404 125 I CB -0.307 37.532 38.000 -0.267 0.000 1.071 125 I HN 0.283 nan 8.210 nan 0.000 0.419 126 I N 0.887 121.428 120.570 -0.048 0.000 2.226 126 I HA -0.319 3.851 4.170 -0.001 0.000 0.245 126 I C 2.285 178.383 176.117 -0.031 0.000 1.100 126 I CA 1.588 62.879 61.300 -0.014 0.000 1.374 126 I CB -0.388 37.622 38.000 0.017 0.000 1.057 126 I HN 0.287 nan 8.210 nan 0.000 0.413 127 D N 0.591 120.966 120.400 -0.042 0.000 2.104 127 D HA -0.178 4.462 4.640 -0.001 0.000 0.194 127 D C 2.169 178.438 176.300 -0.051 0.000 0.994 127 D CA 1.700 55.675 54.000 -0.042 0.000 0.830 127 D CB 0.046 40.817 40.800 -0.047 0.000 0.959 127 D HN 0.113 nan 8.370 nan 0.000 0.452 128 S N -0.559 115.099 115.700 -0.070 0.000 2.453 128 S HA 0.033 4.503 4.470 -0.001 0.000 0.231 128 S C 1.944 176.498 174.600 -0.076 0.000 1.005 128 S CA 0.689 58.842 58.200 -0.078 0.000 0.949 128 S CB -0.183 62.957 63.200 -0.099 0.000 0.774 128 S HN 0.470 nan 8.310 nan 0.000 0.510 129 A N 1.219 123.999 122.820 -0.067 0.000 2.172 129 A HA 0.016 4.336 4.320 -0.001 0.000 0.216 129 A C 0.869 178.430 177.584 -0.039 0.000 1.154 129 A CA 0.878 52.881 52.037 -0.056 0.000 0.701 129 A CB -0.541 18.437 19.000 -0.037 0.000 0.789 129 A HN 0.409 nan 8.150 nan 0.000 0.465 130 D N -2.813 117.565 120.400 -0.036 0.000 2.735 130 D HA -0.096 4.544 4.640 -0.001 0.000 0.235 130 D C 0.992 177.284 176.300 -0.013 0.000 1.175 130 D CA 1.899 55.883 54.000 -0.027 0.000 0.683 130 D CB -1.364 39.415 40.800 -0.034 0.000 1.008 130 D HN 1.258 nan 8.370 nan 0.000 0.416 131 G N -0.975 107.822 108.800 -0.006 0.000 2.284 131 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.216 131 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.216 131 G C 0.469 175.378 174.900 0.015 0.000 1.009 131 G CA -0.031 45.072 45.100 0.005 0.000 0.625 131 G HN 0.538 nan 8.290 nan 0.000 0.501 132 L N 3.617 124.849 121.223 0.016 0.000 2.410 132 L HA 0.322 4.662 4.340 -0.001 0.000 0.273 132 L C -1.243 175.649 176.870 0.037 0.000 1.152 132 L CA -1.519 53.342 54.840 0.034 0.000 0.855 132 L CB 0.416 42.498 42.059 0.038 0.000 1.129 132 L HN 0.123 nan 8.230 nan 0.000 0.463 133 P HA 0.050 nan 4.420 nan 0.000 0.271 133 P C -0.711 176.630 177.300 0.070 0.000 1.218 133 P CA -0.537 62.596 63.100 0.054 0.000 0.780 133 P CB 1.077 32.813 31.700 0.059 0.000 0.901 134 M N 3.607 123.249 119.600 0.070 0.000 2.264 134 M HA 0.274 4.753 4.480 -0.001 0.000 0.352 134 M C -1.347 175.023 176.300 0.116 0.000 1.173 134 M CA -0.449 54.910 55.300 0.098 0.000 1.075 134 M CB 0.805 33.469 32.600 0.107 0.000 1.621 134 M HN 0.018 nan 8.290 nan 0.000 0.457 135 V N 6.520 126.536 119.914 0.170 0.000 2.311 135 V HA 0.348 4.467 4.120 -0.001 0.000 0.275 135 V C -0.276 175.958 176.094 0.234 0.000 1.022 135 V CA -0.888 61.535 62.300 0.205 0.000 0.830 135 V CB 0.852 32.839 31.823 0.273 0.000 1.012 135 V HN 0.753 nan 8.190 nan 0.000 0.452 136 V N 5.110 125.105 119.914 0.135 0.000 2.740 136 V HA 0.088 4.208 4.120 -0.001 0.000 0.303 136 V C -0.298 175.977 176.094 0.301 0.000 1.054 136 V CA 0.002 62.370 62.300 0.112 0.000 1.106 136 V CB 0.675 32.403 31.823 -0.158 0.000 0.957 136 V HN 0.722 nan 8.190 nan 0.000 0.486 137 Y N 5.227 125.683 120.300 0.259 0.000 2.376 137 Y HA 0.353 4.903 4.550 -0.001 0.000 0.326 137 Y C -0.017 175.995 175.900 0.188 0.000 0.970 137 Y CA -1.776 56.465 58.100 0.234 0.000 1.248 137 Y CB 1.104 39.778 38.460 0.357 0.000 1.117 137 Y HN 0.756 nan 8.280 nan 0.000 0.476 138 N N 7.190 126.071 118.700 0.301 0.000 2.457 138 N HA 0.358 5.097 4.740 -0.001 0.000 0.250 138 N C -1.198 174.295 175.510 -0.027 0.000 0.982 138 N CA -0.104 52.999 53.050 0.087 0.000 0.941 138 N CB 0.562 39.099 38.487 0.082 0.000 1.120 138 N HN 0.790 nan 8.380 nan 0.000 0.505 139 I N 6.714 127.175 120.570 -0.181 0.000 2.867 139 I HA 0.310 4.479 4.170 -0.001 0.000 0.282 139 I C -1.891 174.146 176.117 -0.134 0.000 1.437 139 I CA -2.033 59.134 61.300 -0.222 0.000 0.918 139 I CB 1.330 39.033 38.000 -0.495 0.000 1.612 139 I HN 0.446 nan 8.210 nan 0.000 0.592 140 P HA -0.230 nan 4.420 nan 0.000 0.216 140 P C 1.421 178.712 177.300 -0.014 0.000 1.150 140 P CA 1.895 64.984 63.100 -0.018 0.000 0.843 140 P CB 0.222 31.929 31.700 0.012 0.000 0.787 141 A N -0.148 122.684 122.820 0.020 0.000 1.940 141 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 141 A C 2.419 179.988 177.584 -0.026 0.000 1.176 141 A CA 1.605 53.660 52.037 0.030 0.000 0.631 141 A CB -1.332 17.739 19.000 0.119 0.000 0.814 141 A HN 0.193 nan 8.150 nan 0.000 0.446 142 L N -0.792 120.384 121.223 -0.077 0.000 2.316 142 L HA -0.012 4.327 4.340 -0.001 0.000 0.207 142 L C 2.803 179.524 176.870 -0.248 0.000 1.070 142 L CA 1.138 55.885 54.840 -0.156 0.000 0.820 142 L CB -0.348 41.605 42.059 -0.175 0.000 0.992 142 L HN 0.539 nan 8.230 nan 0.000 0.466 143 S N -0.370 115.201 115.700 -0.214 0.000 2.446 143 S HA 0.045 4.515 4.470 -0.001 0.000 0.225 143 S C 1.707 176.297 174.600 -0.018 0.000 1.016 143 S CA 0.745 58.851 58.200 -0.155 0.000 0.943 143 S CB 0.218 63.389 63.200 -0.047 0.000 0.786 143 S HN 0.513 nan 8.310 nan 0.000 0.508 144 G N 0.293 109.077 108.800 -0.027 0.000 2.179 144 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.260 144 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.260 144 G C 0.051 174.969 174.900 0.031 0.000 0.977 144 G CA 0.147 45.246 45.100 -0.002 0.000 0.641 144 G HN 0.801 nan 8.290 nan 0.000 0.533 145 V N 1.376 121.320 119.914 0.049 0.000 2.385 145 V HA 0.414 4.534 4.120 -0.001 0.000 0.269 145 V C 0.425 176.533 176.094 0.024 0.000 1.043 145 V CA -0.195 62.144 62.300 0.064 0.000 0.906 145 V CB 1.337 33.205 31.823 0.074 0.000 0.995 145 V HN 0.302 nan 8.190 nan 0.000 0.467 146 K N 6.441 126.856 120.400 0.024 0.000 2.334 146 K HA 0.577 4.897 4.320 -0.001 0.000 0.265 146 K C -0.900 175.696 176.600 -0.007 0.000 1.039 146 K CA -0.333 55.959 56.287 0.007 0.000 0.920 146 K CB 1.276 33.780 32.500 0.007 0.000 1.160 146 K HN 0.527 nan 8.250 nan 0.000 0.451 147 L N 2.131 123.341 121.223 -0.021 0.000 2.379 147 L HA 0.350 4.690 4.340 -0.001 0.000 0.269 147 L C 1.004 177.827 176.870 -0.077 0.000 1.084 147 L CA -0.730 54.075 54.840 -0.058 0.000 0.802 147 L CB 1.325 43.360 42.059 -0.040 0.000 1.175 147 L HN 0.649 nan 8.230 nan 0.000 0.448 148 T N -1.415 113.060 114.554 -0.133 0.000 2.847 148 T HA 0.209 4.559 4.350 -0.001 0.000 0.279 148 T C 0.847 175.477 174.700 -0.116 0.000 0.984 148 T CA -0.747 61.282 62.100 -0.117 0.000 0.988 148 T CB 1.276 70.061 68.868 -0.137 0.000 1.040 148 T HN 0.465 nan 8.240 nan 0.000 0.528 149 L N 0.614 121.778 121.223 -0.098 0.000 2.042 149 L HA -0.035 4.304 4.340 -0.001 0.000 0.210 149 L C 1.998 178.826 176.870 -0.071 0.000 1.076 149 L CA 1.971 56.762 54.840 -0.082 0.000 0.749 149 L CB -1.136 40.862 42.059 -0.102 0.000 0.893 149 L HN 0.715 nan 8.230 nan 0.000 0.432 150 D N -0.686 119.657 120.400 -0.095 0.000 2.123 150 D HA -0.226 4.414 4.640 -0.001 0.000 0.196 150 D C 2.153 178.379 176.300 -0.124 0.000 0.992 150 D CA 1.556 55.504 54.000 -0.086 0.000 0.833 150 D CB -0.102 40.640 40.800 -0.097 0.000 0.954 150 D HN 0.576 nan 8.370 nan 0.000 0.455 151 Q N 0.043 119.671 119.800 -0.288 0.000 2.079 151 Q HA -0.054 4.285 4.340 -0.001 0.000 0.200 151 Q C 2.522 178.483 176.000 -0.065 0.000 0.974 151 Q CA 0.653 56.135 55.803 -0.536 0.000 0.840 151 Q CB 0.051 28.187 28.738 -1.003 0.000 0.898 151 Q HN 0.348 nan 8.270 nan 0.000 0.430 152 I N 1.193 121.735 120.570 -0.046 0.000 2.226 152 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 152 I C 1.788 177.927 176.117 0.037 0.000 1.100 152 I CA 0.721 62.030 61.300 0.016 0.000 1.374 152 I CB -0.321 37.678 38.000 -0.002 0.000 1.057 152 I HN 0.238 nan 8.210 nan 0.000 0.413 153 N N 0.435 119.179 118.700 0.074 0.000 2.120 153 N HA -0.144 4.596 4.740 -0.001 0.000 0.188 153 N C 1.847 177.427 175.510 0.118 0.000 1.024 153 N CA 1.768 54.919 53.050 0.168 0.000 0.852 153 N CB -0.589 38.013 38.487 0.191 0.000 1.003 153 N HN 0.307 nan 8.380 nan 0.000 0.424 154 T N 1.986 116.625 114.554 0.141 0.000 2.746 154 T HA 0.016 4.365 4.350 -0.001 0.000 0.267 154 T C 2.151 176.932 174.700 0.135 0.000 1.039 154 T CA 0.599 62.811 62.100 0.188 0.000 1.142 154 T CB -0.189 68.896 68.868 0.361 0.000 0.866 154 T HN 0.134 nan 8.240 nan 0.000 0.444 155 L N 1.407 122.716 121.223 0.145 0.000 2.046 155 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 155 L C 2.725 179.527 176.870 -0.113 0.000 1.077 155 L CA 1.119 55.947 54.840 -0.019 0.000 0.747 155 L CB -0.801 41.217 42.059 -0.069 0.000 0.896 155 L HN 0.258 nan 8.230 nan 0.000 0.432 156 V N -3.636 116.202 119.914 -0.127 0.000 3.305 156 V HA -0.086 4.033 4.120 -0.001 0.000 0.269 156 V C 1.905 177.898 176.094 -0.169 0.000 1.157 156 V CA 1.595 63.777 62.300 -0.197 0.000 1.157 156 V CB -1.131 30.489 31.823 -0.339 0.000 0.772 156 V HN 0.592 nan 8.190 nan 0.000 0.498 157 T N -2.388 112.115 114.554 -0.086 0.000 3.054 157 T HA 0.410 4.759 4.350 -0.001 0.000 0.255 157 T C 0.479 175.176 174.700 -0.005 0.000 1.035 157 T CA -0.305 61.781 62.100 -0.024 0.000 0.941 157 T CB -0.370 68.528 68.868 0.050 0.000 1.026 157 T HN 0.396 nan 8.240 nan 0.000 0.533 158 L N 2.112 123.323 121.223 -0.019 0.000 2.461 158 L HA 0.290 4.630 4.340 -0.001 0.000 0.272 158 L C -2.154 174.714 176.870 -0.004 0.000 1.197 158 L CA -2.088 52.748 54.840 -0.007 0.000 0.836 158 L CB 0.082 42.131 42.059 -0.017 0.000 1.105 158 L HN -0.019 nan 8.230 nan 0.000 0.477 159 P HA 0.047 nan 4.420 nan 0.000 0.263 159 P C 0.622 177.927 177.300 0.008 0.000 1.195 159 P CA 0.784 63.888 63.100 0.007 0.000 0.762 159 P CB 0.709 32.413 31.700 0.008 0.000 0.799 160 G N 1.523 110.328 108.800 0.008 0.000 2.213 160 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.236 160 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.236 160 G C 0.070 174.980 174.900 0.017 0.000 0.991 160 G CA -0.272 44.837 45.100 0.014 0.000 0.629 160 G HN 0.520 nan 8.290 nan 0.000 0.517 161 V N 1.167 121.083 119.914 0.003 0.000 2.498 161 V HA 0.609 4.729 4.120 -0.001 0.000 0.279 161 V C 1.399 177.489 176.094 -0.006 0.000 1.048 161 V CA 1.005 63.302 62.300 -0.005 0.000 0.967 161 V CB 1.456 33.250 31.823 -0.049 0.000 0.988 161 V HN 0.725 nan 8.190 nan 0.000 0.473 162 G N 2.736 111.543 108.800 0.013 0.000 3.274 162 G HA2 0.662 4.621 3.960 -0.001 0.000 0.250 162 G HA3 0.662 4.621 3.960 -0.001 0.000 0.250 162 G C 0.095 174.997 174.900 0.003 0.000 1.024 162 G CA 0.715 45.821 45.100 0.010 0.000 0.840 162 G HN 1.070 nan 8.290 nan 0.000 0.522 163 A N -0.620 122.209 122.820 0.016 0.000 2.540 163 A HA 0.737 5.057 4.320 -0.001 0.000 0.291 163 A C -2.446 175.163 177.584 0.043 0.000 1.083 163 A CA -0.591 51.452 52.037 0.010 0.000 0.650 163 A CB 1.320 20.376 19.000 0.093 0.000 1.292 163 A HN 0.838 nan 8.150 nan 0.000 0.435 164 L N 0.205 121.454 121.223 0.044 0.000 2.470 164 L HA 0.660 5.000 4.340 -0.001 0.000 0.268 164 L C -0.571 176.407 176.870 0.181 0.000 0.964 164 L CA -0.232 54.659 54.840 0.086 0.000 0.839 164 L CB 1.838 43.901 42.059 0.008 0.000 1.276 164 L HN 0.720 nan 8.230 nan 0.000 0.403 165 K N 3.588 124.106 120.400 0.197 0.000 2.253 165 K HA 0.362 4.681 4.320 -0.001 0.000 0.277 165 K C -0.782 175.909 176.600 0.151 0.000 1.053 165 K CA -0.473 55.889 56.287 0.126 0.000 0.892 165 K CB 1.008 33.350 32.500 -0.263 0.000 1.102 165 K HN 0.708 nan 8.250 nan 0.000 0.469 166 Q N 3.206 123.069 119.800 0.106 0.000 2.569 166 Q HA 0.149 4.489 4.340 -0.001 0.000 0.226 166 Q C -1.214 174.798 176.000 0.019 0.000 1.136 166 Q CA -0.120 55.730 55.803 0.078 0.000 0.947 166 Q CB 0.927 29.703 28.738 0.063 0.000 1.218 166 Q HN 0.464 nan 8.270 nan 0.000 0.547 167 T N 2.438 116.982 114.554 -0.017 0.000 3.579 167 T HA 0.380 4.729 4.350 -0.001 0.000 0.328 167 T C -0.849 173.721 174.700 -0.218 0.000 1.481 167 T CA -0.115 61.810 62.100 -0.292 0.000 1.144 167 T CB -0.169 68.515 68.868 -0.307 0.000 1.205 167 T HN 0.422 nan 8.240 nan 0.000 0.812 168 S N 0.770 116.480 115.700 0.016 0.000 2.536 168 S HA 0.592 5.062 4.470 -0.001 0.000 0.271 168 S C 1.025 175.836 174.600 0.351 0.000 1.134 168 S CA -0.556 57.786 58.200 0.237 0.000 0.897 168 S CB 1.470 64.744 63.200 0.122 0.000 1.094 168 S HN 0.483 nan 8.310 nan 0.000 0.473 169 G N 1.499 110.499 108.800 0.334 0.000 2.985 169 G HA2 0.110 4.070 3.960 -0.001 0.000 0.209 169 G HA3 0.110 4.070 3.960 -0.001 0.000 0.209 169 G C 0.111 175.086 174.900 0.126 0.000 1.165 169 G CA -0.105 45.112 45.100 0.196 0.000 0.776 169 G HN 0.685 nan 8.290 nan 0.000 0.541 170 D N 1.116 121.590 120.400 0.124 0.000 2.435 170 D HA 0.132 4.772 4.640 -0.001 0.000 0.230 170 D C 1.468 177.833 176.300 0.109 0.000 1.215 170 D CA -0.306 53.757 54.000 0.106 0.000 0.947 170 D CB 0.319 41.170 40.800 0.085 0.000 1.048 170 D HN 0.083 nan 8.370 nan 0.000 0.512 171 L N 3.396 124.688 121.223 0.116 0.000 2.610 171 L HA -0.092 4.248 4.340 -0.001 0.000 0.232 171 L C 1.566 178.531 176.870 0.159 0.000 1.149 171 L CA 0.169 55.075 54.840 0.110 0.000 0.872 171 L CB -0.334 41.777 42.059 0.086 0.000 0.992 171 L HN 0.439 nan 8.230 nan 0.000 0.447 172 Y N 1.205 121.518 120.300 0.021 0.000 2.206 172 Y HA -0.213 4.337 4.550 -0.000 0.000 0.292 172 Y C 2.552 178.461 175.900 0.015 0.000 1.123 172 Y CA 1.477 59.584 58.100 0.013 0.000 1.142 172 Y CB -0.404 38.062 38.460 0.010 0.000 1.006 172 Y HN 0.176 nan 8.280 nan 0.000 0.518 173 Q N -0.498 119.270 119.800 -0.054 0.000 2.170 173 Q HA -0.220 4.120 4.340 -0.001 0.000 0.203 173 Q C 2.242 178.211 176.000 -0.051 0.000 0.976 173 Q CA 1.810 57.518 55.803 -0.158 0.000 0.858 173 Q CB -0.166 28.516 28.738 -0.093 0.000 0.907 173 Q HN 0.527 nan 8.270 nan 0.000 0.433 174 M N 0.766 120.376 119.600 0.017 0.000 2.086 174 M HA -0.192 4.288 4.480 -0.001 0.000 0.261 174 M C 1.908 178.222 176.300 0.024 0.000 1.067 174 M CA 1.744 57.061 55.300 0.029 0.000 1.116 174 M CB -0.264 32.364 32.600 0.046 0.000 1.348 174 M HN 0.176 nan 8.290 nan 0.000 0.407 175 E N -0.126 120.101 120.200 0.045 0.000 2.077 175 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 175 E C 1.908 178.520 176.600 0.021 0.000 0.989 175 E CA 1.643 58.074 56.400 0.051 0.000 0.800 175 E CB -0.253 29.511 29.700 0.107 0.000 0.746 175 E HN 0.736 nan 8.360 nan 0.000 0.452 176 Q N -0.042 119.742 119.800 -0.027 0.000 2.124 176 Q HA -0.093 4.247 4.340 -0.001 0.000 0.202 176 Q C 2.436 178.409 176.000 -0.045 0.000 0.977 176 Q CA 1.306 57.063 55.803 -0.077 0.000 0.850 176 Q CB -0.034 28.573 28.738 -0.219 0.000 0.901 176 Q HN 0.363 nan 8.270 nan 0.000 0.429 177 I N 0.223 120.789 120.570 -0.006 0.000 2.252 177 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 177 I C 2.506 178.682 176.117 0.097 0.000 1.102 177 I CA 0.846 62.196 61.300 0.083 0.000 1.385 177 I CB -0.122 37.922 38.000 0.075 0.000 1.064 177 I HN 0.090 nan 8.210 nan 0.000 0.414 178 R N 1.611 122.136 120.500 0.041 0.000 2.081 178 R HA -0.191 4.149 4.340 -0.001 0.000 0.235 178 R C 2.282 178.584 176.300 0.002 0.000 1.131 178 R CA 1.697 57.814 56.100 0.029 0.000 0.960 178 R CB -0.584 29.722 30.300 0.011 0.000 0.856 178 R HN 0.198 nan 8.270 nan 0.000 0.436 179 R N -0.076 120.413 120.500 -0.018 0.000 2.081 179 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 179 R C 1.919 178.159 176.300 -0.100 0.000 1.131 179 R CA 1.951 58.026 56.100 -0.041 0.000 0.960 179 R CB -0.288 29.995 30.300 -0.028 0.000 0.856 179 R HN 0.295 nan 8.270 nan 0.000 0.436 180 E N -0.383 119.708 120.200 -0.182 0.000 2.216 180 E HA -0.094 4.255 4.350 -0.001 0.000 0.192 180 E C -0.369 175.857 176.600 -0.623 0.000 0.988 180 E CA 0.929 57.081 56.400 -0.412 0.000 0.834 180 E CB 0.335 29.708 29.700 -0.545 0.000 0.772 180 E HN 0.456 nan 8.360 nan 0.000 0.479 181 H N -0.203 118.855 119.070 -0.019 0.000 2.448 181 H HA 0.171 4.727 4.556 -0.001 0.000 0.237 181 H C -2.002 173.313 175.328 -0.022 0.000 1.391 181 H CA -1.612 54.425 56.048 -0.019 0.000 1.477 181 H CB 1.213 30.962 29.762 -0.022 0.000 1.520 181 H HN 0.163 nan 8.280 nan 0.000 0.502 182 P HA -0.140 nan 4.420 nan 0.000 0.219 182 P C 0.513 177.826 177.300 0.022 0.000 1.146 182 P CA 1.128 64.241 63.100 0.021 0.000 0.808 182 P CB 0.597 32.298 31.700 0.003 0.000 0.779 183 D N -0.918 119.502 120.400 0.034 0.000 2.349 183 D HA 0.083 4.723 4.640 -0.001 0.000 0.214 183 D C 0.800 177.101 176.300 0.001 0.000 1.063 183 D CA -0.236 53.772 54.000 0.015 0.000 0.847 183 D CB -0.220 40.590 40.800 0.016 0.000 0.933 183 D HN 0.150 nan 8.370 nan 0.000 0.513 184 L N 1.472 122.703 121.223 0.014 0.000 2.453 184 L HA 0.054 4.394 4.340 -0.001 0.000 0.272 184 L C -0.231 176.588 176.870 -0.085 0.000 1.182 184 L CA -0.075 54.746 54.840 -0.033 0.000 0.858 184 L CB 0.995 43.035 42.059 -0.032 0.000 1.120 184 L HN -0.284 nan 8.230 nan 0.000 0.474 185 V N 6.725 126.558 119.914 -0.134 0.000 2.470 185 V HA 0.158 4.278 4.120 -0.001 0.000 0.276 185 V C -0.056 175.830 176.094 -0.348 0.000 1.040 185 V CA -0.226 61.917 62.300 -0.261 0.000 1.008 185 V CB 0.884 32.534 31.823 -0.290 0.000 0.990 185 V HN 0.574 nan 8.190 nan 0.000 0.477 186 L N 7.885 128.897 121.223 -0.351 0.000 2.353 186 L HA 0.520 4.860 4.340 -0.001 0.000 0.270 186 L C -0.950 175.785 176.870 -0.226 0.000 1.003 186 L CA -0.277 54.420 54.840 -0.239 0.000 0.862 186 L CB 0.998 42.996 42.059 -0.101 0.000 1.221 186 L HN 0.509 nan 8.230 nan 0.000 0.430 187 Y N 2.865 123.161 120.300 -0.006 0.000 2.336 187 Y HA 0.312 4.862 4.550 -0.001 0.000 0.335 187 Y C 0.798 176.700 175.900 0.002 0.000 1.046 187 Y CA -0.336 57.763 58.100 -0.002 0.000 1.198 187 Y CB 0.554 38.974 38.460 -0.066 0.000 1.182 187 Y HN 0.649 nan 8.280 nan 0.000 0.502 188 N N 1.488 120.311 118.700 0.206 0.000 2.475 188 N HA 0.173 4.912 4.740 -0.001 0.000 0.267 188 N C 0.999 176.595 175.510 0.142 0.000 1.169 188 N CA 0.435 53.584 53.050 0.164 0.000 0.947 188 N CB 0.919 39.519 38.487 0.188 0.000 1.061 188 N HN 0.871 nan 8.380 nan 0.000 0.466 189 G N 2.183 111.003 108.800 0.034 0.000 2.545 189 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.212 189 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.212 189 G C -0.333 174.483 174.900 -0.141 0.000 1.144 189 G CA 0.188 45.216 45.100 -0.120 0.000 0.813 189 G HN 0.546 nan 8.290 nan 0.000 0.531 190 Y N 2.270 122.626 120.300 0.092 0.000 2.477 190 Y HA 0.268 4.818 4.550 -0.000 0.000 0.349 190 Y C 0.877 176.861 175.900 0.141 0.000 0.977 190 Y CA -1.553 56.600 58.100 0.088 0.000 1.214 190 Y CB 1.171 39.681 38.460 0.084 0.000 1.124 190 Y HN 0.045 nan 8.280 nan 0.000 0.521 191 D N 0.961 121.522 120.400 0.267 0.000 2.158 191 D HA -0.236 4.404 4.640 -0.001 0.000 0.197 191 D C 1.750 178.267 176.300 0.361 0.000 0.995 191 D CA 1.656 55.813 54.000 0.262 0.000 0.846 191 D CB 0.045 40.949 40.800 0.174 0.000 0.941 191 D HN 0.687 nan 8.370 nan 0.000 0.456 192 E N 1.041 121.405 120.200 0.273 0.000 2.472 192 E HA -0.141 4.209 4.350 -0.001 0.000 0.200 192 E C 1.678 178.394 176.600 0.194 0.000 1.046 192 E CA 0.581 57.101 56.400 0.199 0.000 0.871 192 E CB -0.431 29.331 29.700 0.102 0.000 0.806 192 E HN 0.574 nan 8.360 nan 0.000 0.533 193 I N -4.381 116.339 120.570 0.249 0.000 3.994 193 I HA 0.292 4.462 4.170 -0.001 0.000 0.323 193 I C 1.255 177.520 176.117 0.247 0.000 1.501 193 I CA -0.758 60.663 61.300 0.203 0.000 1.112 193 I CB -0.211 37.881 38.000 0.155 0.000 1.254 193 I HN -0.261 nan 8.210 nan 0.000 0.495 194 F N 3.175 123.234 119.950 0.181 0.000 2.045 194 F HA -0.316 4.211 4.527 -0.001 0.000 0.297 194 F C 2.509 178.388 175.800 0.131 0.000 1.114 194 F CA 2.594 60.704 58.000 0.184 0.000 1.207 194 F CB -0.275 38.902 39.000 0.294 0.000 0.964 194 F HN 0.244 nan 8.300 nan 0.000 0.486 195 A N -0.647 122.265 122.820 0.154 0.000 1.873 195 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 195 A C 2.370 179.923 177.584 -0.050 0.000 1.193 195 A CA 2.426 54.466 52.037 0.005 0.000 0.629 195 A CB -1.414 17.637 19.000 0.085 0.000 0.826 195 A HN 0.471 nan 8.150 nan 0.000 0.447 196 S N -0.566 115.141 115.700 0.011 0.000 2.402 196 S HA -0.025 4.444 4.470 -0.001 0.000 0.229 196 S C 2.027 176.619 174.600 -0.014 0.000 1.021 196 S CA 0.978 59.182 58.200 0.007 0.000 0.974 196 S CB -0.582 62.640 63.200 0.037 0.000 0.800 196 S HN 0.796 nan 8.310 nan 0.000 0.484 197 G N 1.737 110.524 108.800 -0.022 0.000 2.418 197 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.217 197 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.217 197 G C 1.318 176.156 174.900 -0.103 0.000 1.158 197 G CA 0.504 45.585 45.100 -0.030 0.000 0.771 197 G HN 0.425 nan 8.290 nan 0.000 0.545 198 L N -0.429 120.660 121.223 -0.224 0.000 2.056 198 L HA -0.009 4.331 4.340 -0.001 0.000 0.207 198 L C 2.697 179.498 176.870 -0.115 0.000 1.078 198 L CA 0.498 55.203 54.840 -0.226 0.000 0.749 198 L CB -0.445 41.405 42.059 -0.350 0.000 0.901 198 L HN 0.214 nan 8.230 nan 0.000 0.433 199 L N 0.348 121.519 121.223 -0.087 0.000 2.079 199 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 199 L C 2.535 179.391 176.870 -0.024 0.000 1.081 199 L CA 1.938 56.752 54.840 -0.044 0.000 0.752 199 L CB -0.608 41.434 42.059 -0.028 0.000 0.896 199 L HN 0.154 nan 8.230 nan 0.000 0.433 200 A N -1.729 121.081 122.820 -0.017 0.000 2.066 200 A HA 0.325 4.645 4.320 -0.001 0.000 0.218 200 A C 1.887 179.473 177.584 0.004 0.000 1.157 200 A CA 1.203 53.244 52.037 0.008 0.000 0.670 200 A CB -0.483 18.533 19.000 0.028 0.000 0.804 200 A HN 0.676 nan 8.150 nan 0.000 0.453 201 G N -2.899 105.890 108.800 -0.018 0.000 3.246 201 G HA2 0.317 4.277 3.960 -0.001 0.000 0.218 201 G HA3 0.317 4.277 3.960 -0.001 0.000 0.218 201 G C 0.396 175.274 174.900 -0.036 0.000 0.978 201 G CA 0.068 45.157 45.100 -0.019 0.000 0.825 201 G HN 1.202 nan 8.290 nan 0.000 0.546 202 A N 1.197 123.988 122.820 -0.048 0.000 2.483 202 A HA 0.502 4.822 4.320 -0.001 0.000 0.238 202 A C 0.850 178.383 177.584 -0.084 0.000 1.070 202 A CA 1.056 53.056 52.037 -0.062 0.000 0.770 202 A CB 0.245 19.212 19.000 -0.054 0.000 1.008 202 A HN 0.660 nan 8.150 nan 0.000 0.497 203 D N 0.113 120.461 120.400 -0.086 0.000 2.538 203 D HA 0.454 5.093 4.640 -0.001 0.000 0.231 203 D C 0.342 176.624 176.300 -0.030 0.000 1.229 203 D CA 0.506 54.464 54.000 -0.070 0.000 0.828 203 D CB 0.006 40.762 40.800 -0.074 0.000 1.035 203 D HN 0.909 nan 8.370 nan 0.000 0.495 204 G N -1.791 107.020 108.800 0.020 0.000 2.325 204 G HA2 0.570 4.529 3.960 -0.001 0.000 0.295 204 G HA3 0.570 4.529 3.960 -0.001 0.000 0.295 204 G C -1.079 174.054 174.900 0.387 0.000 1.274 204 G CA -0.346 44.880 45.100 0.210 0.000 0.857 204 G HN 0.617 nan 8.290 nan 0.000 0.499 205 G N -1.294 107.856 108.800 0.583 0.000 2.601 205 G HA2 0.636 4.596 3.960 -0.001 0.000 0.291 205 G HA3 0.636 4.596 3.960 -0.001 0.000 0.291 205 G C -1.830 173.262 174.900 0.319 0.000 1.456 205 G CA -0.574 44.862 45.100 0.561 0.000 0.804 205 G HN 0.851 nan 8.290 nan 0.000 0.499 206 I N 0.654 121.189 120.570 -0.059 0.000 2.478 206 I HA 0.678 4.848 4.170 -0.001 0.000 0.287 206 I C 0.256 175.891 176.117 -0.803 0.000 1.042 206 I CA -0.590 60.405 61.300 -0.509 0.000 1.067 206 I CB 2.350 39.896 38.000 -0.756 0.000 1.233 206 I HN 0.828 nan 8.210 nan 0.000 0.431 207 G N 2.528 110.411 108.800 -1.528 0.000 2.704 207 G HA2 0.386 4.345 3.960 -0.001 0.000 0.293 207 G HA3 0.386 4.345 3.960 -0.001 0.000 0.293 207 G C -0.013 174.358 174.900 -0.883 0.000 1.421 207 G CA -0.306 44.052 45.100 -1.237 0.000 0.870 207 G HN 0.478 nan 8.290 nan 0.000 0.492 208 S N -0.197 115.277 115.700 -0.376 0.000 2.368 208 S HA -0.128 4.341 4.470 -0.001 0.000 0.224 208 S C 2.667 177.225 174.600 -0.069 0.000 1.029 208 S CA 1.979 60.093 58.200 -0.143 0.000 0.988 208 S CB -0.258 62.982 63.200 0.067 0.000 0.838 208 S HN 1.036 nan 8.310 nan 0.000 0.462 209 T N -0.763 113.778 114.554 -0.021 0.000 3.113 209 T HA -0.016 4.334 4.350 -0.001 0.000 0.263 209 T C 1.269 176.101 174.700 0.219 0.000 1.143 209 T CA 0.517 62.688 62.100 0.119 0.000 1.090 209 T CB -0.541 68.442 68.868 0.193 0.000 0.922 209 T HN 0.301 nan 8.240 nan 0.000 0.521 210 Y N 2.363 122.580 120.300 -0.138 0.000 2.403 210 Y HA 0.070 4.620 4.550 -0.001 0.000 0.291 210 Y C 2.384 178.243 175.900 -0.067 0.000 1.143 210 Y CA -0.542 57.474 58.100 -0.141 0.000 1.257 210 Y CB -1.050 37.267 38.460 -0.239 0.000 0.984 210 Y HN 0.343 nan 8.280 nan 0.000 0.550 211 N N 0.694 119.475 118.700 0.135 0.000 2.205 211 N HA -0.143 4.596 4.740 -0.001 0.000 0.186 211 N C 1.693 177.341 175.510 0.230 0.000 1.015 211 N CA 1.898 55.039 53.050 0.152 0.000 0.862 211 N CB -0.153 38.405 38.487 0.119 0.000 0.986 211 N HN 0.565 nan 8.380 nan 0.000 0.429 212 I N -2.644 118.021 120.570 0.157 0.000 4.070 212 I HA 0.249 4.419 4.170 -0.001 0.000 0.328 212 I C 0.992 177.040 176.117 -0.116 0.000 1.298 212 I CA 0.160 61.572 61.300 0.187 0.000 1.173 212 I CB 0.225 38.322 38.000 0.163 0.000 1.051 212 I HN -0.093 nan 8.210 nan 0.000 0.409 213 M N -0.602 118.758 119.600 -0.400 0.000 4.307 213 M HA 0.518 4.997 4.480 -0.001 0.000 0.538 213 M C 0.836 176.559 176.300 -0.961 0.000 1.979 213 M CA -0.107 54.462 55.300 -1.219 0.000 0.596 213 M CB -0.037 32.069 32.600 -0.824 0.000 1.471 213 M HN -0.066 nan 8.290 nan 0.000 0.585 214 G N 1.703 110.224 108.800 -0.465 0.000 2.475 214 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.220 214 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.220 214 G C 0.908 175.667 174.900 -0.235 0.000 1.125 214 G CA 1.546 46.513 45.100 -0.222 0.000 0.755 214 G HN 0.951 nan 8.290 nan 0.000 0.565 215 W N 0.801 122.048 121.300 -0.089 0.000 2.374 215 W HA 0.082 4.742 4.660 -0.000 0.000 0.288 215 W C 2.314 178.758 176.519 -0.126 0.000 1.218 215 W CA 0.618 57.906 57.345 -0.096 0.000 1.245 215 W CB -0.361 29.047 29.460 -0.086 0.000 1.126 215 W HN 0.034 nan 8.180 nan 0.000 0.545 216 R N -0.445 119.661 120.500 -0.657 0.000 2.075 216 R HA -0.155 4.185 4.340 -0.001 0.000 0.232 216 R C 2.110 178.125 176.300 -0.476 0.000 1.126 216 R CA 1.937 57.730 56.100 -0.513 0.000 0.963 216 R CB -0.936 28.903 30.300 -0.768 0.000 0.858 216 R HN 0.277 nan 8.270 nan 0.000 0.435 217 Y N 0.817 120.843 120.300 -0.456 0.000 2.242 217 Y HA -0.134 4.416 4.550 -0.001 0.000 0.291 217 Y C 2.597 178.352 175.900 -0.242 0.000 1.137 217 Y CA 0.897 58.649 58.100 -0.581 0.000 1.181 217 Y CB -0.132 37.572 38.460 -1.261 0.000 0.989 217 Y HN -0.010 nan 8.280 nan 0.000 0.527 218 Q N -0.468 119.301 119.800 -0.052 0.000 2.167 218 Q HA -0.085 4.254 4.340 -0.001 0.000 0.202 218 Q C 2.567 178.611 176.000 0.074 0.000 0.970 218 Q CA 1.304 57.133 55.803 0.044 0.000 0.855 218 Q CB -0.783 27.984 28.738 0.049 0.000 0.911 218 Q HN 0.601 nan 8.270 nan 0.000 0.438 219 G N 0.751 109.578 108.800 0.045 0.000 2.422 219 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.218 219 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.218 219 G C 1.546 176.484 174.900 0.064 0.000 1.140 219 G CA 0.285 45.417 45.100 0.054 0.000 0.775 219 G HN 0.268 nan 8.290 nan 0.000 0.545 220 I N 0.324 120.950 120.570 0.093 0.000 2.252 220 I HA -0.123 4.047 4.170 -0.001 0.000 0.245 220 I C 2.719 178.932 176.117 0.159 0.000 1.102 220 I CA 0.366 61.758 61.300 0.153 0.000 1.385 220 I CB -0.164 38.019 38.000 0.306 0.000 1.064 220 I HN 0.013 nan 8.210 nan 0.000 0.414 221 V N 1.137 121.180 119.914 0.215 0.000 2.343 221 V HA -0.320 3.800 4.120 -0.001 0.000 0.247 221 V C 2.533 178.675 176.094 0.079 0.000 1.051 221 V CA 2.000 64.385 62.300 0.142 0.000 1.036 221 V CB -0.680 31.249 31.823 0.176 0.000 0.654 221 V HN 0.416 nan 8.190 nan 0.000 0.451 222 K N 0.173 120.618 120.400 0.076 0.000 2.026 222 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 222 K C 2.242 178.866 176.600 0.039 0.000 1.048 222 K CA 1.524 57.842 56.287 0.051 0.000 0.929 222 K CB -0.376 32.153 32.500 0.048 0.000 0.713 222 K HN 0.401 nan 8.250 nan 0.000 0.439 223 A N 1.444 124.290 122.820 0.043 0.000 1.883 223 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 223 A C 2.139 179.738 177.584 0.024 0.000 1.186 223 A CA 1.533 53.589 52.037 0.032 0.000 0.624 223 A CB -0.728 18.292 19.000 0.034 0.000 0.822 223 A HN 0.348 nan 8.150 nan 0.000 0.444 224 L N -0.872 120.366 121.223 0.025 0.000 2.141 224 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 224 L C 2.620 179.495 176.870 0.007 0.000 1.094 224 L CA 1.767 56.613 54.840 0.010 0.000 0.763 224 L CB -0.410 41.647 42.059 -0.005 0.000 0.908 224 L HN 0.496 nan 8.230 nan 0.000 0.437 225 K N 0.765 121.173 120.400 0.014 0.000 2.097 225 K HA -0.170 4.150 4.320 -0.001 0.000 0.206 225 K C 1.400 178.006 176.600 0.011 0.000 1.049 225 K CA 1.350 57.644 56.287 0.012 0.000 0.933 225 K CB 0.136 32.648 32.500 0.019 0.000 0.717 225 K HN 0.377 nan 8.250 nan 0.000 0.442 226 E N -0.816 119.392 120.200 0.013 0.000 2.465 226 E HA 0.081 4.431 4.350 -0.001 0.000 0.191 226 E C 0.425 177.030 176.600 0.009 0.000 1.053 226 E CA 0.290 56.697 56.400 0.011 0.000 0.869 226 E CB 0.598 30.306 29.700 0.013 0.000 0.977 226 E HN 0.546 nan 8.360 nan 0.000 0.483 227 G N 2.797 111.602 108.800 0.008 0.000 2.179 227 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.257 227 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.257 227 G C -0.132 174.772 174.900 0.007 0.000 1.010 227 G CA 0.417 45.520 45.100 0.006 0.000 0.736 227 G HN 0.297 nan 8.290 nan 0.000 0.513 228 D N 0.713 121.119 120.400 0.010 0.000 2.522 228 D HA 0.336 4.976 4.640 -0.001 0.000 0.218 228 D C 1.869 178.176 176.300 0.012 0.000 1.149 228 D CA -0.824 53.182 54.000 0.011 0.000 0.981 228 D CB -0.195 40.613 40.800 0.013 0.000 1.041 228 D HN 0.090 nan 8.370 nan 0.000 0.518 229 I N 1.930 122.506 120.570 0.009 0.000 2.179 229 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 229 I C 2.143 178.267 176.117 0.011 0.000 1.088 229 I CA 1.187 62.493 61.300 0.010 0.000 1.357 229 I CB -0.702 37.303 38.000 0.007 0.000 1.051 229 I HN 0.479 nan 8.210 nan 0.000 0.409 230 Q N 0.036 119.842 119.800 0.010 0.000 2.096 230 Q HA -0.195 4.145 4.340 -0.001 0.000 0.204 230 Q C 2.202 178.209 176.000 0.011 0.000 0.982 230 Q CA 2.269 58.078 55.803 0.010 0.000 0.850 230 Q CB -0.340 28.403 28.738 0.008 0.000 0.901 230 Q HN 0.489 nan 8.270 nan 0.000 0.422 231 T N 0.841 115.402 114.554 0.013 0.000 2.746 231 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 231 T C 1.896 176.606 174.700 0.017 0.000 1.039 231 T CA 1.197 63.306 62.100 0.014 0.000 1.142 231 T CB -0.282 68.597 68.868 0.017 0.000 0.866 231 T HN 0.413 nan 8.240 nan 0.000 0.444 232 A N 1.429 124.262 122.820 0.022 0.000 1.877 232 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 232 A C 2.291 179.892 177.584 0.029 0.000 1.186 232 A CA 1.581 53.637 52.037 0.032 0.000 0.620 232 A CB -0.653 18.367 19.000 0.033 0.000 0.822 232 A HN 0.548 nan 8.150 nan 0.000 0.443 233 Q N -0.389 119.425 119.800 0.022 0.000 2.084 233 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 233 Q C 2.107 178.114 176.000 0.012 0.000 0.978 233 Q CA 1.656 57.471 55.803 0.020 0.000 0.844 233 Q CB -0.214 28.534 28.738 0.016 0.000 0.898 233 Q HN 0.646 nan 8.270 nan 0.000 0.426 234 K N 0.533 120.937 120.400 0.008 0.000 2.057 234 K HA -0.110 4.210 4.320 -0.001 0.000 0.207 234 K C 2.122 178.714 176.600 -0.012 0.000 1.049 234 K CA 0.950 57.237 56.287 0.001 0.000 0.931 234 K CB -0.112 32.391 32.500 0.004 0.000 0.714 234 K HN 0.176 nan 8.250 nan 0.000 0.440 235 L N 0.757 121.968 121.223 -0.019 0.000 2.056 235 L HA -0.214 4.125 4.340 -0.001 0.000 0.207 235 L C 2.730 179.545 176.870 -0.092 0.000 1.078 235 L CA 1.086 55.888 54.840 -0.063 0.000 0.749 235 L CB -0.306 41.713 42.059 -0.067 0.000 0.901 235 L HN 0.193 nan 8.230 nan 0.000 0.433 236 Q N -0.144 119.637 119.800 -0.032 0.000 2.084 236 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 236 Q C 2.054 178.051 176.000 -0.006 0.000 0.978 236 Q CA 2.305 58.108 55.803 -0.001 0.000 0.844 236 Q CB -0.312 28.466 28.738 0.066 0.000 0.898 236 Q HN 0.329 nan 8.270 nan 0.000 0.426 237 T N 1.041 115.593 114.554 -0.004 0.000 2.720 237 T HA -0.136 4.214 4.350 -0.001 0.000 0.268 237 T C 1.374 176.066 174.700 -0.014 0.000 1.037 237 T CA 1.436 63.536 62.100 -0.000 0.000 1.144 237 T CB -0.197 68.673 68.868 0.002 0.000 0.864 237 T HN 0.313 nan 8.240 nan 0.000 0.444 238 E N 0.555 120.735 120.200 -0.033 0.000 2.110 238 E HA -0.070 4.279 4.350 -0.001 0.000 0.193 238 E C 2.568 179.129 176.600 -0.065 0.000 0.988 238 E CA 0.649 57.024 56.400 -0.042 0.000 0.804 238 E CB -0.685 28.986 29.700 -0.049 0.000 0.745 238 E HN 0.504 nan 8.360 nan 0.000 0.458 239 C N 1.319 120.551 119.300 -0.113 0.000 2.425 239 C HA -0.077 4.383 4.460 -0.001 0.000 0.277 239 C C 2.337 177.323 174.990 -0.008 0.000 1.280 239 C CA 0.580 59.525 59.018 -0.121 0.000 1.744 239 C CB -1.098 26.508 27.740 -0.223 0.000 1.989 239 C HN 0.400 nan 8.230 nan 0.000 0.491 240 N N 0.815 119.521 118.700 0.010 0.000 2.331 240 N HA -0.066 4.674 4.740 -0.001 0.000 0.180 240 N C 1.668 177.188 175.510 0.016 0.000 1.019 240 N CA 0.905 53.973 53.050 0.030 0.000 0.881 240 N CB -0.285 38.222 38.487 0.033 0.000 0.972 240 N HN 0.563 nan 8.380 nan 0.000 0.435 241 K N 0.001 120.405 120.400 0.006 0.000 2.097 241 K HA 0.015 4.335 4.320 -0.001 0.000 0.205 241 K C 1.710 178.315 176.600 0.008 0.000 1.050 241 K CA 0.687 56.978 56.287 0.007 0.000 0.938 241 K CB 0.011 32.514 32.500 0.005 0.000 0.718 241 K HN -0.017 nan 8.250 nan 0.000 0.442 242 V N 1.625 121.543 119.914 0.007 0.000 2.379 242 V HA -0.205 3.914 4.120 -0.001 0.000 0.245 242 V C 2.111 178.215 176.094 0.017 0.000 1.044 242 V CA 1.491 63.799 62.300 0.013 0.000 1.036 242 V CB -0.330 31.500 31.823 0.011 0.000 0.664 242 V HN 0.259 nan 8.190 nan 0.000 0.453 243 I N 0.171 120.759 120.570 0.029 0.000 2.286 243 I HA -0.230 3.940 4.170 -0.001 0.000 0.248 243 I C 2.250 178.369 176.117 0.003 0.000 1.115 243 I CA 1.440 62.759 61.300 0.033 0.000 1.392 243 I CB -0.493 37.544 38.000 0.062 0.000 1.065 243 I HN 0.307 nan 8.210 nan 0.000 0.418 244 D N 0.778 121.178 120.400 0.000 0.000 2.104 244 D HA -0.197 4.442 4.640 -0.001 0.000 0.194 244 D C 1.989 178.268 176.300 -0.036 0.000 0.994 244 D CA 1.227 55.219 54.000 -0.013 0.000 0.830 244 D CB -0.317 40.480 40.800 -0.004 0.000 0.959 244 D HN 0.167 nan 8.370 nan 0.000 0.452 245 L N 0.510 121.712 121.223 -0.035 0.000 2.017 245 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 245 L C 2.177 178.972 176.870 -0.124 0.000 1.073 245 L CA 1.424 56.221 54.840 -0.071 0.000 0.745 245 L CB -0.594 41.445 42.059 -0.033 0.000 0.894 245 L HN 0.040 nan 8.230 nan 0.000 0.432 246 L N -0.911 120.268 121.223 -0.072 0.000 2.079 246 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 246 L C 2.528 179.335 176.870 -0.105 0.000 1.081 246 L CA 1.443 56.238 54.840 -0.076 0.000 0.752 246 L CB -0.530 41.517 42.059 -0.020 0.000 0.896 246 L HN 0.314 nan 8.230 nan 0.000 0.433 247 I N -0.387 120.132 120.570 -0.086 0.000 2.394 247 I HA -0.264 3.905 4.170 -0.001 0.000 0.251 247 I C 2.470 178.520 176.117 -0.112 0.000 1.136 247 I CA 1.249 62.499 61.300 -0.084 0.000 1.425 247 I CB -0.167 37.800 38.000 -0.055 0.000 1.079 247 I HN 0.219 nan 8.210 nan 0.000 0.425 248 K N 0.230 120.535 120.400 -0.159 0.000 2.062 248 K HA -0.133 4.186 4.320 -0.001 0.000 0.205 248 K C 2.128 178.493 176.600 -0.393 0.000 1.051 248 K CA 1.994 58.149 56.287 -0.219 0.000 0.941 248 K CB -0.266 32.085 32.500 -0.249 0.000 0.719 248 K HN 0.427 nan 8.250 nan 0.000 0.440 249 T N -2.226 112.011 114.554 -0.529 0.000 3.023 249 T HA 0.140 4.490 4.350 -0.001 0.000 0.266 249 T C 0.784 175.389 174.700 -0.158 0.000 1.093 249 T CA 0.404 62.200 62.100 -0.507 0.000 1.129 249 T CB 0.162 68.782 68.868 -0.413 0.000 0.899 249 T HN 0.286 nan 8.240 nan 0.000 0.491 250 G N 0.414 109.133 108.800 -0.134 0.000 3.363 250 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.685 250 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.685 250 G C 0.185 175.013 174.900 -0.120 0.000 1.199 250 G CA -0.382 44.663 45.100 -0.092 0.000 0.946 250 G HN 0.270 nan 8.290 nan 0.000 0.558 251 I N 2.056 122.513 120.570 -0.187 0.000 2.113 251 I HA -0.133 4.037 4.170 -0.001 0.000 0.238 251 I C 2.628 178.737 176.117 -0.014 0.000 1.070 251 I CA 1.510 62.724 61.300 -0.144 0.000 1.332 251 I CB -0.396 37.478 38.000 -0.211 0.000 1.044 251 I HN 0.516 nan 8.210 nan 0.000 0.402 252 F N 1.594 121.463 119.950 -0.134 0.000 2.102 252 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 252 F C 2.760 178.471 175.800 -0.147 0.000 1.105 252 F CA 1.428 59.318 58.000 -0.183 0.000 1.239 252 F CB -1.286 37.502 39.000 -0.352 0.000 0.991 252 F HN 0.150 nan 8.300 nan 0.000 0.474 253 R N 0.298 120.817 120.500 0.032 0.000 2.148 253 R HA 0.021 4.361 4.340 -0.001 0.000 0.227 253 R C 2.360 178.677 176.300 0.029 0.000 1.103 253 R CA 1.357 57.469 56.100 0.019 0.000 0.983 253 R CB -1.436 28.876 30.300 0.020 0.000 0.874 253 R HN 0.298 nan 8.270 nan 0.000 0.451 254 G N 1.936 110.749 108.800 0.022 0.000 2.402 254 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.216 254 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.216 254 G C 1.541 176.475 174.900 0.057 0.000 1.162 254 G CA 0.438 45.556 45.100 0.030 0.000 0.777 254 G HN 0.159 nan 8.290 nan 0.000 0.539 255 L N -0.036 121.224 121.223 0.062 0.000 2.027 255 L HA -0.030 4.309 4.340 -0.001 0.000 0.206 255 L C 2.969 179.871 176.870 0.053 0.000 1.074 255 L CA 1.248 56.131 54.840 0.072 0.000 0.745 255 L CB -0.280 41.830 42.059 0.085 0.000 0.898 255 L HN 0.146 nan 8.230 nan 0.000 0.433 256 K N -0.670 119.746 120.400 0.028 0.000 2.097 256 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 256 K C 2.073 178.670 176.600 -0.005 0.000 1.049 256 K CA 1.789 58.072 56.287 -0.006 0.000 0.933 256 K CB -0.289 32.194 32.500 -0.028 0.000 0.717 256 K HN 0.283 nan 8.250 nan 0.000 0.442 257 T N 1.020 115.578 114.554 0.006 0.000 2.746 257 T HA -0.103 4.247 4.350 -0.001 0.000 0.267 257 T C 2.010 176.734 174.700 0.040 0.000 1.039 257 T CA 1.135 63.223 62.100 -0.021 0.000 1.142 257 T CB -0.139 68.758 68.868 0.048 0.000 0.866 257 T HN -0.050 nan 8.240 nan 0.000 0.444 258 V N 1.485 121.480 119.914 0.135 0.000 2.343 258 V HA -0.100 4.020 4.120 -0.001 0.000 0.247 258 V C 2.463 178.633 176.094 0.127 0.000 1.051 258 V CA 1.421 63.844 62.300 0.206 0.000 1.036 258 V CB -0.645 31.276 31.823 0.164 0.000 0.654 258 V HN 0.438 nan 8.190 nan 0.000 0.451 259 L N -0.533 120.721 121.223 0.052 0.000 2.131 259 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 259 L C 2.551 179.380 176.870 -0.069 0.000 1.092 259 L CA 1.764 56.579 54.840 -0.042 0.000 0.759 259 L CB -0.726 41.303 42.059 -0.050 0.000 0.903 259 L HN 0.475 nan 8.230 nan 0.000 0.435 260 H N -0.658 118.322 119.070 -0.151 0.000 2.326 260 H HA -0.197 4.358 4.556 -0.001 0.000 0.301 260 H C 1.926 177.157 175.328 -0.162 0.000 1.081 260 H CA 1.793 57.715 56.048 -0.210 0.000 1.334 260 H CB -0.198 29.367 29.762 -0.327 0.000 1.385 260 H HN 0.198 nan 8.280 nan 0.000 0.504 261 Y N -0.181 120.057 120.300 -0.103 0.000 2.483 261 Y HA -0.088 4.462 4.550 -0.001 0.000 0.291 261 Y C 2.035 177.855 175.900 -0.134 0.000 1.143 261 Y CA 0.902 58.917 58.100 -0.142 0.000 1.289 261 Y CB -0.354 38.094 38.460 -0.020 0.000 0.983 261 Y HN 0.326 nan 8.280 nan 0.000 0.556 262 M N -0.732 118.863 119.600 -0.008 0.000 2.495 262 M HA 0.026 4.506 4.480 -0.001 0.000 0.237 262 M C -0.252 175.948 176.300 -0.166 0.000 1.131 262 M CA 0.529 55.785 55.300 -0.074 0.000 1.032 262 M CB 0.219 32.738 32.600 -0.135 0.000 1.513 262 M HN 0.006 nan 8.290 nan 0.000 0.488 263 D N -0.746 119.542 120.400 -0.186 0.000 2.981 263 D HA -0.136 4.504 4.640 -0.001 0.000 0.223 263 D C 0.698 176.888 176.300 -0.183 0.000 1.151 263 D CA 0.366 54.257 54.000 -0.181 0.000 0.827 263 D CB -1.501 39.228 40.800 -0.120 0.000 1.101 263 D HN 0.209 nan 8.370 nan 0.000 0.426 264 V N -0.705 119.066 119.914 -0.238 0.000 2.672 264 V HA 0.171 4.291 4.120 -0.001 0.000 0.242 264 V C 1.372 177.390 176.094 -0.127 0.000 1.059 264 V CA 0.612 62.760 62.300 -0.254 0.000 1.081 264 V CB 0.426 31.957 31.823 -0.487 0.000 0.752 264 V HN 0.198 nan 8.190 nan 0.000 0.472 265 I N -0.124 120.400 120.570 -0.077 0.000 2.441 265 I HA 0.267 4.437 4.170 -0.001 0.000 0.295 265 I C 1.099 177.281 176.117 0.108 0.000 0.994 265 I CA -0.050 61.243 61.300 -0.013 0.000 1.144 265 I CB 2.155 40.135 38.000 -0.034 0.000 1.314 265 I HN 0.009 nan 8.210 nan 0.000 0.445 266 S N 3.829 119.565 115.700 0.061 0.000 2.345 266 S HA 0.021 4.491 4.470 -0.001 0.000 0.219 266 S C 0.528 175.119 174.600 -0.015 0.000 1.031 266 S CA 0.685 58.940 58.200 0.092 0.000 0.984 266 S CB 0.138 63.357 63.200 0.032 0.000 0.874 266 S HN 0.440 nan 8.310 nan 0.000 0.451 267 V N 3.680 123.540 119.914 -0.090 0.000 2.407 267 V HA 0.312 4.432 4.120 -0.001 0.000 0.291 267 V C -2.223 173.778 176.094 -0.155 0.000 1.018 267 V CA -1.595 60.595 62.300 -0.183 0.000 0.842 267 V CB 1.834 33.613 31.823 -0.074 0.000 0.996 267 V HN 0.179 nan 8.190 nan 0.000 0.426 268 P HA 0.131 nan 4.420 nan 0.000 0.249 268 P C -0.289 176.981 177.300 -0.050 0.000 1.593 268 P CA -0.172 62.846 63.100 -0.137 0.000 0.896 268 P CB 0.037 31.624 31.700 -0.188 0.000 1.581 269 L N -1.725 119.499 121.223 0.002 0.000 2.399 269 L HA 0.623 4.963 4.340 -0.001 0.000 0.265 269 L C -0.127 176.847 176.870 0.174 0.000 1.089 269 L CA -0.607 54.273 54.840 0.067 0.000 0.802 269 L CB -0.192 41.901 42.059 0.058 0.000 1.180 269 L HN -0.175 nan 8.230 nan 0.000 0.454 270 C N 0.172 119.573 119.300 0.167 0.000 2.407 270 C HA 0.638 5.097 4.460 -0.001 0.000 0.366 270 C C 0.625 175.743 174.990 0.213 0.000 1.213 270 C CA -0.732 58.428 59.018 0.237 0.000 2.011 270 C CB 1.485 29.258 27.740 0.056 0.000 2.306 270 C HN 0.829 nan 8.230 nan 0.000 0.527 271 R N 1.248 121.871 120.500 0.204 0.000 2.441 271 R HA 0.250 4.589 4.340 -0.001 0.000 0.284 271 R C -0.144 176.272 176.300 0.195 0.000 1.070 271 R CA -0.469 55.648 56.100 0.028 0.000 1.047 271 R CB 0.538 30.736 30.300 -0.170 0.000 1.016 271 R HN 0.521 nan 8.270 nan 0.000 0.477 272 K N 3.034 123.475 120.400 0.070 0.000 2.380 272 K HA 0.021 4.340 4.320 -0.001 0.000 0.267 272 K C -1.326 175.277 176.600 0.005 0.000 0.990 272 K CA -1.110 55.208 56.287 0.052 0.000 0.946 272 K CB 0.353 32.858 32.500 0.009 0.000 0.937 272 K HN 0.485 nan 8.250 nan 0.000 0.491 273 P HA -0.054 nan 4.420 nan 0.000 0.239 273 P C -0.109 177.155 177.300 -0.060 0.000 1.184 273 P CA 0.266 63.313 63.100 -0.088 0.000 0.760 273 P CB 0.140 31.758 31.700 -0.138 0.000 0.884 274 F N 1.518 121.500 119.950 0.054 0.000 2.578 274 F HA 0.293 4.819 4.527 -0.001 0.000 0.376 274 F C 1.838 177.669 175.800 0.051 0.000 1.085 274 F CA 0.482 58.522 58.000 0.067 0.000 1.260 274 F CB 0.059 39.129 39.000 0.117 0.000 1.095 274 F HN -0.091 nan 8.300 nan 0.000 0.573 275 G N 3.710 112.658 108.800 0.248 0.000 2.522 275 G HA2 0.595 4.555 3.960 -0.001 0.000 0.304 275 G HA3 0.595 4.555 3.960 -0.001 0.000 0.304 275 G C -2.613 172.372 174.900 0.141 0.000 1.210 275 G CA -1.335 43.856 45.100 0.151 0.000 0.960 275 G HN 0.425 nan 8.290 nan 0.000 0.497 276 P HA 0.253 nan 4.420 nan 0.000 0.276 276 P C -0.147 177.211 177.300 0.097 0.000 1.252 276 P CA -0.369 62.781 63.100 0.083 0.000 0.802 276 P CB 1.235 32.971 31.700 0.060 0.000 1.035 277 V N 1.794 121.765 119.914 0.095 0.000 2.715 277 V HA -0.006 4.113 4.120 -0.001 0.000 0.299 277 V C 1.087 177.273 176.094 0.154 0.000 1.054 277 V CA 0.109 62.491 62.300 0.137 0.000 1.077 277 V CB -0.007 31.898 31.823 0.135 0.000 0.972 277 V HN 0.612 nan 8.190 nan 0.000 0.484 278 D N 3.289 123.823 120.400 0.224 0.000 2.401 278 D HA -0.021 4.619 4.640 -0.001 0.000 0.254 278 D C 1.154 177.500 176.300 0.076 0.000 1.192 278 D CA 0.181 54.255 54.000 0.123 0.000 0.885 278 D CB 1.024 41.870 40.800 0.076 0.000 1.147 278 D HN 0.788 nan 8.370 nan 0.000 0.478 279 E N 3.400 123.618 120.200 0.029 0.000 2.233 279 E HA -0.264 4.085 4.350 -0.001 0.000 0.199 279 E C 1.701 178.293 176.600 -0.014 0.000 1.004 279 E CA 1.335 57.754 56.400 0.030 0.000 0.819 279 E CB 0.142 29.853 29.700 0.019 0.000 0.738 279 E HN 0.561 nan 8.360 nan 0.000 0.478 280 K N -0.741 119.575 120.400 -0.141 0.000 2.360 280 K HA -0.174 4.146 4.320 -0.001 0.000 0.201 280 K C 1.019 177.505 176.600 -0.190 0.000 1.046 280 K CA 1.269 57.427 56.287 -0.216 0.000 0.945 280 K CB -0.169 32.118 32.500 -0.355 0.000 0.750 280 K HN 0.204 nan 8.250 nan 0.000 0.464 281 Y N 1.340 121.670 120.300 0.049 0.000 2.500 281 Y HA 0.196 4.746 4.550 -0.001 0.000 0.270 281 Y C 1.842 177.787 175.900 0.075 0.000 1.134 281 Y CA -0.340 57.793 58.100 0.055 0.000 1.293 281 Y CB -0.088 38.406 38.460 0.057 0.000 1.063 281 Y HN -0.089 nan 8.280 nan 0.000 0.534 282 L N 0.311 121.663 121.223 0.216 0.000 2.013 282 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 282 L C -0.366 176.569 176.870 0.109 0.000 1.073 282 L CA 1.508 56.477 54.840 0.216 0.000 0.753 282 L CB -1.791 40.395 42.059 0.212 0.000 0.890 282 L HN 0.163 nan 8.230 nan 0.000 0.432 283 P HA -0.182 nan 4.420 nan 0.000 0.215 283 P C 1.343 178.646 177.300 0.005 0.000 1.157 283 P CA 1.371 64.473 63.100 0.003 0.000 0.868 283 P CB 0.057 31.765 31.700 0.014 0.000 0.788 284 E N -0.749 119.490 120.200 0.065 0.000 2.072 284 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 284 E C 1.983 178.618 176.600 0.058 0.000 0.985 284 E CA 0.856 57.296 56.400 0.068 0.000 0.801 284 E CB -0.571 29.199 29.700 0.117 0.000 0.750 284 E HN 0.223 nan 8.360 nan 0.000 0.452 285 L N 0.781 122.062 121.223 0.097 0.000 2.141 285 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 285 L C 2.547 179.449 176.870 0.053 0.000 1.094 285 L CA 0.982 55.901 54.840 0.132 0.000 0.763 285 L CB -0.226 41.983 42.059 0.249 0.000 0.908 285 L HN 0.031 nan 8.230 nan 0.000 0.437 286 K N 0.400 120.693 120.400 -0.179 0.000 2.062 286 K HA -0.122 4.197 4.320 -0.001 0.000 0.205 286 K C 2.199 178.670 176.600 -0.215 0.000 1.051 286 K CA 1.142 57.108 56.287 -0.536 0.000 0.941 286 K CB -0.054 31.991 32.500 -0.760 0.000 0.719 286 K HN 0.230 nan 8.250 nan 0.000 0.440 287 A N 1.306 124.058 122.820 -0.113 0.000 1.933 287 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 287 A C 2.014 179.596 177.584 -0.004 0.000 1.175 287 A CA 1.314 53.322 52.037 -0.048 0.000 0.628 287 A CB -0.588 18.399 19.000 -0.022 0.000 0.814 287 A HN 0.386 nan 8.150 nan 0.000 0.444 288 L N -0.168 121.067 121.223 0.020 0.000 2.017 288 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 288 L C 2.662 179.582 176.870 0.083 0.000 1.073 288 L CA 2.260 57.134 54.840 0.057 0.000 0.745 288 L CB -0.960 41.140 42.059 0.069 0.000 0.894 288 L HN 0.335 nan 8.230 nan 0.000 0.432 289 A N -0.962 121.910 122.820 0.087 0.000 1.908 289 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 289 A C 2.123 179.764 177.584 0.095 0.000 1.181 289 A CA 1.817 53.928 52.037 0.123 0.000 0.627 289 A CB -0.587 18.507 19.000 0.157 0.000 0.818 289 A HN 0.632 nan 8.150 nan 0.000 0.445 290 Q N -0.547 119.276 119.800 0.039 0.000 2.079 290 Q HA -0.227 4.113 4.340 -0.001 0.000 0.200 290 Q C 2.180 178.211 176.000 0.051 0.000 0.974 290 Q CA 1.831 57.651 55.803 0.028 0.000 0.840 290 Q CB -0.673 28.059 28.738 -0.009 0.000 0.898 290 Q HN 0.917 nan 8.270 nan 0.000 0.430 291 Q N 0.500 120.335 119.800 0.059 0.000 2.030 291 Q HA -0.138 4.202 4.340 -0.001 0.000 0.204 291 Q C 2.220 178.292 176.000 0.121 0.000 0.986 291 Q CA 1.090 56.937 55.803 0.073 0.000 0.843 291 Q CB -0.076 28.703 28.738 0.068 0.000 0.904 291 Q HN 0.347 nan 8.270 nan 0.000 0.420 292 L N -0.044 121.287 121.223 0.180 0.000 2.046 292 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 292 L C 2.703 179.720 176.870 0.246 0.000 1.077 292 L CA 1.219 56.254 54.840 0.325 0.000 0.747 292 L CB -0.401 41.896 42.059 0.396 0.000 0.896 292 L HN 0.398 nan 8.230 nan 0.000 0.432 293 M N -1.012 118.687 119.600 0.164 0.000 2.117 293 M HA -0.228 4.252 4.480 -0.001 0.000 0.262 293 M C 2.313 178.616 176.300 0.006 0.000 1.065 293 M CA 1.749 57.100 55.300 0.085 0.000 1.114 293 M CB -0.384 32.264 32.600 0.080 0.000 1.361 293 M HN 0.302 nan 8.290 nan 0.000 0.408 294 Q N -0.220 119.591 119.800 0.019 0.000 2.123 294 Q HA -0.182 4.158 4.340 -0.001 0.000 0.199 294 Q C 1.935 177.916 176.000 -0.033 0.000 0.966 294 Q CA 1.229 57.027 55.803 -0.009 0.000 0.845 294 Q CB -0.179 28.562 28.738 0.006 0.000 0.907 294 Q HN 0.567 nan 8.270 nan 0.000 0.439 295 E N 0.895 121.093 120.200 -0.003 0.000 2.077 295 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 295 E C 1.036 177.525 176.600 -0.185 0.000 0.989 295 E CA 0.450 56.843 56.400 -0.013 0.000 0.800 295 E CB 0.264 30.044 29.700 0.134 0.000 0.746 295 E HN -0.045 nan 8.360 nan 0.000 0.452 296 R N 0.000 120.284 120.500 -0.360 0.000 2.786 296 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 296 R CA 0.000 55.673 56.100 -0.712 0.000 0.921 296 R CB 0.000 29.629 30.300 -1.119 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535