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 3ei0_1_B DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYAANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.240 177.300 -0.100 0.000 1.155 7 P CA 0.000 63.160 63.100 0.100 0.000 0.800 7 P CB 0.000 31.766 31.700 0.109 0.000 0.726 8 P HA 0.148 nan 4.420 nan 0.000 0.270 8 P C -2.338 174.464 177.300 -0.830 0.000 1.223 8 P CA -1.060 61.256 63.100 -1.306 0.000 0.785 8 P CB -0.363 30.921 31.700 -0.694 0.000 0.923 9 P HA 0.220 nan 4.420 nan 0.000 0.276 9 P C -0.010 177.104 177.300 -0.309 0.000 1.253 9 P CA 0.035 62.875 63.100 -0.432 0.000 0.766 9 P CB 0.370 31.877 31.700 -0.321 0.000 0.845 10 I N 2.879 123.332 120.570 -0.194 0.000 2.494 10 I HA 0.165 4.341 4.170 0.010 0.000 0.289 10 I C 1.229 177.283 176.117 -0.105 0.000 1.106 10 I CA -0.105 61.112 61.300 -0.139 0.000 1.369 10 I CB 0.254 38.196 38.000 -0.097 0.000 1.410 10 I HN 0.380 nan 8.210 nan 0.000 0.523 11 A N 5.874 128.633 122.820 -0.101 0.000 2.378 11 A HA 0.430 4.756 4.320 0.010 0.000 0.293 11 A C 0.548 178.102 177.584 -0.051 0.000 1.250 11 A CA -0.452 51.543 52.037 -0.070 0.000 0.915 11 A CB 0.605 19.565 19.000 -0.067 0.000 1.402 11 A HN 0.732 nan 8.150 nan 0.000 0.502 12 D N -1.327 119.051 120.400 -0.037 0.000 2.479 12 D HA 0.196 4.842 4.640 0.010 0.000 0.221 12 D C -0.182 176.103 176.300 -0.025 0.000 1.104 12 D CA 0.354 54.336 54.000 -0.029 0.000 0.849 12 D CB 0.855 41.641 40.800 -0.023 0.000 1.072 12 D HN 0.449 nan 8.370 nan 0.000 0.502 13 E N 0.095 120.280 120.200 -0.024 0.000 2.394 13 E HA 0.342 4.698 4.350 0.010 0.000 0.266 13 E C -2.668 173.921 176.600 -0.018 0.000 1.065 13 E CA -1.623 54.766 56.400 -0.019 0.000 0.885 13 E CB 0.389 30.082 29.700 -0.013 0.000 1.659 13 E HN -0.258 nan 8.360 nan 0.000 0.462 14 P HA 0.006 nan 4.420 nan 0.000 0.260 14 P C -0.339 176.964 177.300 0.005 0.000 1.172 14 P CA -0.024 63.073 63.100 -0.005 0.000 0.760 14 P CB 0.031 31.732 31.700 0.000 0.000 0.773 15 L N 4.598 125.825 121.223 0.006 0.000 2.361 15 L HA 0.234 4.580 4.340 0.010 0.000 0.278 15 L C -0.039 176.868 176.870 0.061 0.000 1.113 15 L CA 0.660 55.520 54.840 0.033 0.000 0.849 15 L CB 0.112 42.180 42.059 0.016 0.000 1.155 15 L HN 0.211 nan 8.230 nan 0.000 0.452 16 T N 5.509 120.112 114.554 0.082 0.000 2.729 16 T HA 0.407 4.762 4.350 0.010 0.000 0.296 16 T C -0.294 174.493 174.700 0.144 0.000 0.928 16 T CA -0.286 61.868 62.100 0.090 0.000 1.045 16 T CB 0.365 69.278 68.868 0.074 0.000 0.902 16 T HN 0.426 nan 8.240 nan 0.000 0.500 17 V N 6.079 126.065 119.914 0.120 0.000 2.407 17 V HA 0.331 4.456 4.120 0.010 0.000 0.278 17 V C 0.444 176.623 176.094 0.142 0.000 1.037 17 V CA -1.064 61.327 62.300 0.152 0.000 0.900 17 V CB 1.021 32.868 31.823 0.041 0.000 0.983 17 V HN 0.756 nan 8.190 nan 0.000 0.459 18 N N 3.510 122.323 118.700 0.188 0.000 2.426 18 N HA 0.364 5.110 4.740 0.010 0.000 0.257 18 N C 0.151 175.765 175.510 0.172 0.000 1.002 18 N CA -0.165 52.979 53.050 0.156 0.000 0.942 18 N CB 2.037 40.609 38.487 0.141 0.000 1.112 18 N HN 0.838 nan 8.380 nan 0.000 0.499 19 T N -1.145 113.509 114.554 0.167 0.000 2.936 19 T HA 0.836 5.192 4.350 0.010 0.000 0.282 19 T C 0.467 175.321 174.700 0.257 0.000 1.003 19 T CA -1.004 61.218 62.100 0.204 0.000 1.005 19 T CB 2.117 71.119 68.868 0.223 0.000 1.097 19 T HN 0.456 nan 8.240 nan 0.000 0.532 20 G N 0.463 109.431 108.800 0.281 0.000 2.289 20 G HA2 0.461 4.427 3.960 0.010 0.000 0.315 20 G HA3 0.461 4.427 3.960 0.010 0.000 0.315 20 G C -1.325 173.763 174.900 0.314 0.000 1.587 20 G CA -0.946 44.353 45.100 0.332 0.000 0.949 20 G HN 0.857 nan 8.290 nan 0.000 0.626 21 I N 2.294 123.068 120.570 0.340 0.000 2.330 21 I HA 0.281 4.457 4.170 0.010 0.000 0.289 21 I C -0.805 175.629 176.117 0.528 0.000 1.001 21 I CA -0.921 60.610 61.300 0.385 0.000 1.193 21 I CB 1.697 39.823 38.000 0.210 0.000 1.345 21 I HN 0.573 nan 8.210 nan 0.000 0.461 22 Y N 7.619 128.142 120.300 0.371 0.000 2.595 22 Y HA 0.425 4.981 4.550 0.010 0.000 0.336 22 Y C -0.077 175.877 175.900 0.089 0.000 0.996 22 Y CA -0.647 57.626 58.100 0.288 0.000 1.260 22 Y CB 0.559 39.238 38.460 0.366 0.000 1.108 22 Y HN 0.408 nan 8.280 nan 0.000 0.509 23 L N 7.726 128.776 121.223 -0.288 0.000 2.628 23 L HA -0.084 4.262 4.340 0.010 0.000 0.274 23 L C 0.725 177.377 176.870 -0.364 0.000 1.209 23 L CA 0.795 55.399 54.840 -0.393 0.000 0.930 23 L CB 0.331 42.060 42.059 -0.550 0.000 1.183 23 L HN 0.804 nan 8.230 nan 0.000 0.492 24 I N 1.111 121.543 120.570 -0.231 0.000 3.445 24 I HA 0.134 4.310 4.170 0.010 0.000 0.288 24 I C 0.464 176.523 176.117 -0.097 0.000 1.198 24 I CA 0.395 61.611 61.300 -0.139 0.000 1.417 24 I CB 0.489 38.376 38.000 -0.190 0.000 1.205 24 I HN 0.534 nan 8.210 nan 0.000 0.448 25 E N -0.365 119.777 120.200 -0.097 0.000 2.321 25 E HA 0.477 4.833 4.350 0.010 0.000 0.278 25 E C -1.808 174.809 176.600 0.029 0.000 0.902 25 E CA -0.315 56.112 56.400 0.045 0.000 0.758 25 E CB 2.254 32.045 29.700 0.152 0.000 1.213 25 E HN -0.021 nan 8.360 nan 0.000 0.426 26 C N 3.665 123.040 119.300 0.125 0.000 2.634 26 C HA 0.951 5.417 4.460 0.010 0.000 0.313 26 C C -1.525 173.576 174.990 0.186 0.000 1.198 26 C CA -0.457 58.560 59.018 -0.003 0.000 1.605 26 C CB 0.052 27.780 27.740 -0.020 0.000 2.196 26 C HN 0.759 nan 8.230 nan 0.000 0.486 27 Y N -1.149 119.167 120.300 0.027 0.000 2.932 27 Y HA 0.479 5.035 4.550 0.010 0.000 0.384 27 Y C 0.073 175.991 175.900 0.029 0.000 1.193 27 Y CA -0.618 57.481 58.100 -0.002 0.000 1.161 27 Y CB -0.175 38.269 38.460 -0.027 0.000 1.500 27 Y HN 0.566 nan 8.280 nan 0.000 0.463 28 S N 0.423 116.260 115.700 0.227 0.000 3.628 28 S HA -0.226 4.250 4.470 0.010 0.000 0.373 28 S C -0.477 174.192 174.600 0.116 0.000 0.968 28 S CA 0.818 59.117 58.200 0.166 0.000 1.215 28 S CB -1.234 62.095 63.200 0.216 0.000 0.912 28 S HN 0.826 nan 8.310 nan 0.000 0.495 29 L N 1.776 123.066 121.223 0.111 0.000 2.385 29 L HA 0.336 4.682 4.340 0.010 0.000 0.281 29 L C 0.164 177.134 176.870 0.166 0.000 1.106 29 L CA -0.086 54.813 54.840 0.099 0.000 0.856 29 L CB 0.555 42.553 42.059 -0.101 0.000 1.186 29 L HN 0.199 nan 8.230 nan 0.000 0.453 30 D N 2.841 123.342 120.400 0.167 0.000 2.443 30 D HA 0.156 4.802 4.640 0.010 0.000 0.221 30 D C 0.591 177.026 176.300 0.225 0.000 1.097 30 D CA -0.276 53.828 54.000 0.173 0.000 0.865 30 D CB 1.182 42.059 40.800 0.128 0.000 1.034 30 D HN 0.610 nan 8.370 nan 0.000 0.511 31 D N 2.051 122.628 120.400 0.295 0.000 2.144 31 D HA -0.165 4.481 4.640 0.010 0.000 0.199 31 D C 1.670 178.137 176.300 0.278 0.000 0.984 31 D CA 0.895 55.147 54.000 0.421 0.000 0.834 31 D CB 0.390 41.490 40.800 0.500 0.000 0.955 31 D HN 0.255 nan 8.370 nan 0.000 0.465 32 K N 0.490 120.973 120.400 0.139 0.000 2.009 32 K HA -0.040 4.286 4.320 0.010 0.000 0.210 32 K C 1.818 178.475 176.600 0.094 0.000 1.049 32 K CA 1.287 57.608 56.287 0.057 0.000 0.929 32 K CB -0.372 32.145 32.500 0.029 0.000 0.714 32 K HN 0.163 nan 8.250 nan 0.000 0.440 33 A N 0.586 123.475 122.820 0.116 0.000 2.308 33 A HA 0.047 4.373 4.320 0.010 0.000 0.217 33 A C -0.136 177.531 177.584 0.139 0.000 1.216 33 A CA 0.045 52.145 52.037 0.105 0.000 0.864 33 A CB 0.096 19.143 19.000 0.077 0.000 0.902 33 A HN 0.335 nan 8.150 nan 0.000 0.499 34 E N 0.182 120.499 120.200 0.195 0.000 2.637 34 E HA -0.190 4.165 4.350 0.010 0.000 0.265 34 E C 0.422 177.136 176.600 0.190 0.000 1.073 34 E CA 1.197 57.723 56.400 0.211 0.000 0.778 34 E CB -2.571 27.249 29.700 0.200 0.000 1.362 34 E HN 0.879 nan 8.360 nan 0.000 0.413 35 T N -2.128 112.537 114.554 0.184 0.000 2.718 35 T HA 0.848 5.204 4.350 0.010 0.000 0.267 35 T C -0.217 174.668 174.700 0.309 0.000 0.957 35 T CA -0.337 61.880 62.100 0.194 0.000 1.025 35 T CB 2.219 71.131 68.868 0.073 0.000 1.355 35 T HN 0.465 nan 8.240 nan 0.000 0.572 36 F N -2.259 117.651 119.950 -0.066 0.000 2.767 36 F HA 0.738 5.271 4.527 0.010 0.000 0.317 36 F C -2.036 173.645 175.800 -0.199 0.000 1.119 36 F CA -1.421 56.498 58.000 -0.135 0.000 0.971 36 F CB 0.534 39.423 39.000 -0.184 0.000 1.251 36 F HN 0.624 nan 8.300 nan 0.000 0.450 37 K N 1.983 122.146 120.400 -0.394 0.000 2.138 37 K HA 0.821 5.147 4.320 0.010 0.000 0.263 37 K C -1.260 174.819 176.600 -0.867 0.000 0.965 37 K CA -0.871 55.005 56.287 -0.684 0.000 0.868 37 K CB 2.002 34.076 32.500 -0.710 0.000 1.083 37 K HN 0.766 nan 8.250 nan 0.000 0.443 38 V N 2.227 121.722 119.914 -0.698 0.000 3.007 38 V HA 0.624 4.749 4.120 0.010 0.000 0.311 38 V C -1.856 173.972 176.094 -0.443 0.000 1.120 38 V CA -0.654 61.340 62.300 -0.509 0.000 0.980 38 V CB 2.361 34.003 31.823 -0.303 0.000 1.033 38 V HN 0.873 nan 8.190 nan 0.000 0.429 39 N N 3.770 122.248 118.700 -0.370 0.000 2.519 39 N HA 0.840 5.586 4.740 0.010 0.000 0.286 39 N C -0.874 174.335 175.510 -0.501 0.000 1.079 39 N CA 0.442 53.237 53.050 -0.426 0.000 0.878 39 N CB 1.878 40.272 38.487 -0.156 0.000 1.375 39 N HN 1.125 nan 8.380 nan 0.000 0.514 40 A N 1.831 124.159 122.820 -0.821 0.000 2.524 40 A HA 0.758 5.083 4.320 0.010 0.000 0.289 40 A C -1.440 175.990 177.584 -0.257 0.000 1.248 40 A CA -0.516 51.227 52.037 -0.491 0.000 0.712 40 A CB 0.538 19.370 19.000 -0.280 0.000 1.312 40 A HN 0.386 nan 8.150 nan 0.000 0.441 41 F N -0.407 119.654 119.950 0.184 0.000 2.377 41 F HA 0.593 5.126 4.527 0.010 0.000 0.328 41 F C 0.025 176.111 175.800 0.476 0.000 1.094 41 F CA -0.802 57.371 58.000 0.289 0.000 1.093 41 F CB 1.640 40.781 39.000 0.234 0.000 1.214 41 F HN 0.288 nan 8.300 nan 0.000 0.518 42 L N 2.611 124.233 121.223 0.665 0.000 2.316 42 L HA 0.413 4.759 4.340 0.010 0.000 0.280 42 L C -0.416 176.653 176.870 0.332 0.000 1.006 42 L CA -0.197 54.910 54.840 0.446 0.000 0.836 42 L CB 1.056 43.316 42.059 0.335 0.000 1.221 42 L HN 0.459 nan 8.230 nan 0.000 0.418 43 S N 6.138 122.006 115.700 0.280 0.000 2.422 43 S HA 0.750 5.226 4.470 0.010 0.000 0.298 43 S C -0.721 174.039 174.600 0.268 0.000 1.118 43 S CA -0.494 57.843 58.200 0.228 0.000 1.083 43 S CB 0.058 63.364 63.200 0.178 0.000 0.971 43 S HN 0.592 nan 8.310 nan 0.000 0.478 44 L N 4.046 125.484 121.223 0.358 0.000 2.386 44 L HA 0.648 4.994 4.340 0.010 0.000 0.271 44 L C -0.726 176.411 176.870 0.445 0.000 0.993 44 L CA -0.615 54.456 54.840 0.384 0.000 0.819 44 L CB 2.465 44.746 42.059 0.370 0.000 1.294 44 L HN 0.609 nan 8.230 nan 0.000 0.414 45 S N 1.651 117.609 115.700 0.430 0.000 2.614 45 S HA 0.695 5.171 4.470 0.010 0.000 0.275 45 S C -1.620 173.241 174.600 0.435 0.000 1.161 45 S CA -0.824 57.566 58.200 0.317 0.000 0.969 45 S CB 1.401 64.689 63.200 0.146 0.000 1.059 45 S HN 0.663 nan 8.310 nan 0.000 0.482 46 W N 1.484 122.828 121.300 0.074 0.000 3.296 46 W HA 0.639 5.305 4.660 0.010 0.000 0.314 46 W C -1.427 175.122 176.519 0.050 0.000 1.238 46 W CA -1.127 56.262 57.345 0.073 0.000 1.193 46 W CB 0.821 30.356 29.460 0.126 0.000 1.383 46 W HN 0.649 nan 8.180 nan 0.000 0.545 47 K N 2.704 123.158 120.400 0.090 0.000 2.263 47 K HA 0.244 4.570 4.320 0.010 0.000 0.282 47 K C -0.943 175.672 176.600 0.025 0.000 1.089 47 K CA -0.273 55.991 56.287 -0.038 0.000 0.907 47 K CB 1.276 33.765 32.500 -0.019 0.000 1.148 47 K HN 0.431 nan 8.250 nan 0.000 0.470 48 D N 4.354 124.710 120.400 -0.073 0.000 2.427 48 D HA 0.165 4.811 4.640 0.010 0.000 0.226 48 D C 0.525 176.783 176.300 -0.069 0.000 1.076 48 D CA -0.593 53.406 54.000 -0.002 0.000 0.849 48 D CB 0.991 41.840 40.800 0.083 0.000 1.052 48 D HN 0.593 nan 8.370 nan 0.000 0.515 49 R N 2.492 122.958 120.500 -0.056 0.000 2.115 49 R HA -0.035 4.311 4.340 0.010 0.000 0.230 49 R C 1.703 177.968 176.300 -0.057 0.000 1.111 49 R CA 0.721 56.783 56.100 -0.063 0.000 0.976 49 R CB 0.153 30.424 30.300 -0.048 0.000 0.870 49 R HN 0.365 nan 8.270 nan 0.000 0.445 50 R N 0.505 120.978 120.500 -0.046 0.000 2.200 50 R HA -0.053 4.293 4.340 0.010 0.000 0.234 50 R C 1.475 177.760 176.300 -0.026 0.000 1.127 50 R CA 0.696 56.779 56.100 -0.028 0.000 0.989 50 R CB -0.125 30.161 30.300 -0.023 0.000 0.869 50 R HN 0.107 nan 8.270 nan 0.000 0.459 51 L N 0.523 121.708 121.223 -0.064 0.000 2.592 51 L HA 0.240 4.585 4.340 0.010 0.000 0.227 51 L C 0.744 177.535 176.870 -0.131 0.000 1.127 51 L CA 0.109 54.900 54.840 -0.083 0.000 0.884 51 L CB -0.900 41.067 42.059 -0.154 0.000 1.065 51 L HN 0.061 nan 8.230 nan 0.000 0.457 52 A N 0.771 123.512 122.820 -0.131 0.000 2.483 52 A HA 0.288 4.614 4.320 0.010 0.000 0.238 52 A C 0.068 177.656 177.584 0.006 0.000 1.070 52 A CA 0.190 52.121 52.037 -0.177 0.000 0.770 52 A CB -0.166 18.775 19.000 -0.098 0.000 1.008 52 A HN 0.325 nan 8.150 nan 0.000 0.497 53 F N 0.043 120.007 119.950 0.023 0.000 2.470 53 F HA 0.356 4.889 4.527 0.010 0.000 0.383 53 F C -0.437 175.374 175.800 0.019 0.000 1.510 53 F CA -2.008 56.011 58.000 0.030 0.000 1.085 53 F CB -1.659 37.372 39.000 0.052 0.000 1.466 53 F HN 0.623 nan 8.300 nan 0.000 0.517 54 D N 0.265 120.865 120.400 0.334 0.000 3.441 54 D HA -0.218 4.428 4.640 0.010 0.000 0.205 54 D C -2.009 174.382 176.300 0.152 0.000 1.131 54 D CA 0.387 54.500 54.000 0.188 0.000 1.030 54 D CB -0.469 40.392 40.800 0.103 0.000 0.783 54 D HN 0.281 nan 8.370 nan 0.000 0.389 55 P HA -0.269 nan 4.420 nan 0.000 0.212 55 P C 1.683 178.984 177.300 0.001 0.000 1.174 55 P CA 1.174 64.331 63.100 0.095 0.000 0.934 55 P CB 0.097 31.855 31.700 0.097 0.000 0.791 56 V N 0.111 120.034 119.914 0.014 0.000 2.515 56 V HA -0.172 3.954 4.120 0.010 0.000 0.250 56 V C 2.570 178.652 176.094 -0.019 0.000 1.058 56 V CA 1.590 63.886 62.300 -0.006 0.000 1.064 56 V CB -1.103 30.723 31.823 0.004 0.000 0.675 56 V HN 0.067 nan 8.190 nan 0.000 0.461 57 R N 0.158 120.652 120.500 -0.010 0.000 2.120 57 R HA 0.021 4.367 4.340 0.010 0.000 0.234 57 R C 1.298 177.572 176.300 -0.044 0.000 1.123 57 R CA 0.884 56.975 56.100 -0.015 0.000 0.975 57 R CB -0.351 29.952 30.300 0.005 0.000 0.866 57 R HN 0.506 nan 8.270 nan 0.000 0.446 58 S N -1.166 114.483 115.700 -0.084 0.000 2.788 58 S HA 0.520 4.996 4.470 0.010 0.000 0.291 58 S C 0.943 175.445 174.600 -0.163 0.000 1.061 58 S CA -0.370 57.746 58.200 -0.140 0.000 0.923 58 S CB 1.045 64.110 63.200 -0.225 0.000 1.339 58 S HN 0.280 nan 8.310 nan 0.000 0.591 59 G N 0.742 109.414 108.800 -0.213 0.000 2.611 59 G HA2 0.211 4.176 3.960 0.010 0.000 0.147 59 G HA3 0.211 4.176 3.960 0.010 0.000 0.147 59 G C 0.688 175.481 174.900 -0.179 0.000 1.798 59 G CA 0.742 45.734 45.100 -0.180 0.000 0.973 59 G HN 0.780 nan 8.290 nan 0.000 0.416 60 V N -2.126 117.681 119.914 -0.179 0.000 3.700 60 V HA 0.458 4.584 4.120 0.010 0.000 0.277 60 V C 1.883 177.921 176.094 -0.094 0.000 1.067 60 V CA -0.006 62.228 62.300 -0.111 0.000 0.897 60 V CB 0.271 32.052 31.823 -0.070 0.000 1.231 60 V HN 0.595 nan 8.190 nan 0.000 0.425 61 R N 0.122 120.619 120.500 -0.005 0.000 2.097 61 R HA 0.015 4.361 4.340 0.010 0.000 0.236 61 R C 0.708 177.141 176.300 0.221 0.000 1.135 61 R CA 2.051 58.201 56.100 0.083 0.000 0.934 61 R CB -0.606 29.732 30.300 0.062 0.000 0.846 61 R HN 0.842 nan 8.270 nan 0.000 0.431 62 V N -1.275 118.741 119.914 0.170 0.000 2.960 62 V HA 0.590 4.716 4.120 0.010 0.000 0.315 62 V C -0.904 175.298 176.094 0.180 0.000 1.087 62 V CA -1.308 61.172 62.300 0.300 0.000 0.982 62 V CB 2.044 33.963 31.823 0.159 0.000 1.039 62 V HN -0.038 nan 8.190 nan 0.000 0.437 63 K N 2.221 122.821 120.400 0.333 0.000 2.413 63 K HA 0.617 4.943 4.320 0.010 0.000 0.257 63 K C -0.243 176.369 176.600 0.021 0.000 0.946 63 K CA 0.106 56.447 56.287 0.091 0.000 0.823 63 K CB 1.310 33.860 32.500 0.082 0.000 1.109 63 K HN 1.166 nan 8.250 nan 0.000 0.427 64 T N 1.373 115.864 114.554 -0.105 0.000 2.889 64 T HA 0.452 4.808 4.350 0.010 0.000 0.291 64 T C -0.285 174.284 174.700 -0.218 0.000 0.995 64 T CA -0.260 61.809 62.100 -0.050 0.000 1.092 64 T CB 0.314 69.166 68.868 -0.026 0.000 0.954 64 T HN 0.376 nan 8.240 nan 0.000 0.506 65 Y N -0.253 120.086 120.300 0.065 0.000 2.630 65 Y HA 0.626 5.182 4.550 0.010 0.000 0.337 65 Y C 0.401 176.344 175.900 0.072 0.000 1.051 65 Y CA -1.444 56.701 58.100 0.074 0.000 1.121 65 Y CB 1.489 40.007 38.460 0.096 0.000 1.299 65 Y HN 0.608 nan 8.280 nan 0.000 0.498 66 E N 1.877 122.230 120.200 0.253 0.000 2.249 66 E HA 0.313 4.669 4.350 0.010 0.000 0.280 66 E C -1.979 174.740 176.600 0.198 0.000 1.016 66 E CA -2.386 54.120 56.400 0.175 0.000 0.830 66 E CB 1.129 30.904 29.700 0.125 0.000 1.081 66 E HN 0.184 nan 8.360 nan 0.000 0.395 67 P HA -0.252 nan 4.420 nan 0.000 0.218 67 P C 0.361 177.737 177.300 0.127 0.000 1.147 67 P CA 1.252 64.460 63.100 0.180 0.000 0.827 67 P CB 0.287 32.088 31.700 0.168 0.000 0.778 68 E N -0.112 120.156 120.200 0.114 0.000 2.012 68 E HA -0.192 4.164 4.350 0.010 0.000 0.197 68 E C 2.159 178.816 176.600 0.096 0.000 1.007 68 E CA 1.737 58.191 56.400 0.089 0.000 0.816 68 E CB -1.549 28.201 29.700 0.084 0.000 0.762 68 E HN 0.191 nan 8.360 nan 0.000 0.451 69 A N 2.374 125.269 122.820 0.126 0.000 1.859 69 A HA -0.153 4.173 4.320 0.010 0.000 0.217 69 A C 1.379 179.005 177.584 0.069 0.000 1.198 69 A CA 1.022 53.130 52.037 0.118 0.000 0.629 69 A CB -0.714 18.407 19.000 0.202 0.000 0.830 69 A HN 0.176 nan 8.150 nan 0.000 0.446 70 I N -1.805 118.783 120.570 0.031 0.000 2.754 70 I HA 0.011 4.187 4.170 0.010 0.000 0.285 70 I C 0.323 176.547 176.117 0.179 0.000 1.166 70 I CA -1.018 60.313 61.300 0.051 0.000 1.417 70 I CB -0.485 37.537 38.000 0.036 0.000 1.382 70 I HN 0.592 nan 8.210 nan 0.000 0.588 71 W N 7.126 128.468 121.300 0.069 0.000 2.266 71 W HA 0.484 5.150 4.660 0.010 0.000 0.317 71 W C -0.799 175.775 176.519 0.092 0.000 1.310 71 W CA -0.122 57.255 57.345 0.054 0.000 1.207 71 W CB 0.471 29.953 29.460 0.037 0.000 1.199 71 W HN 0.280 nan 8.180 nan 0.000 0.544 72 I N 8.294 128.332 120.570 -0.887 0.000 2.619 72 I HA 0.260 4.436 4.170 0.010 0.000 0.292 72 I C -1.955 173.141 176.117 -1.701 0.000 1.100 72 I CA -2.458 58.170 61.300 -1.119 0.000 1.043 72 I CB 1.981 39.661 38.000 -0.534 0.000 1.239 72 I HN 0.262 nan 8.210 nan 0.000 0.420 73 P HA 0.116 nan 4.420 nan 0.000 0.268 73 P C -0.891 175.983 177.300 -0.710 0.000 1.205 73 P CA -0.186 62.216 63.100 -1.163 0.000 0.771 73 P CB 0.448 31.643 31.700 -0.842 0.000 0.858 74 E N 2.165 122.083 120.200 -0.469 0.000 2.070 74 E HA 0.171 4.527 4.350 0.010 0.000 0.282 74 E C -0.318 176.155 176.600 -0.213 0.000 1.104 74 E CA -0.114 56.110 56.400 -0.293 0.000 0.876 74 E CB 0.088 29.669 29.700 -0.198 0.000 1.055 74 E HN 0.263 nan 8.360 nan 0.000 0.401 75 I N 4.976 125.429 120.570 -0.195 0.000 2.347 75 I HA 0.202 4.378 4.170 0.010 0.000 0.283 75 I C 0.224 176.324 176.117 -0.029 0.000 1.058 75 I CA -0.346 60.880 61.300 -0.123 0.000 1.202 75 I CB 0.333 38.250 38.000 -0.138 0.000 1.386 75 I HN 0.327 nan 8.210 nan 0.000 0.475 76 R N 4.364 124.857 120.500 -0.012 0.000 2.459 76 R HA 0.489 4.835 4.340 0.010 0.000 0.281 76 R C -0.776 175.598 176.300 0.123 0.000 1.050 76 R CA -0.577 55.563 56.100 0.068 0.000 1.055 76 R CB 0.940 31.253 30.300 0.022 0.000 1.045 76 R HN 0.110 nan 8.270 nan 0.000 0.495 77 F N 0.802 120.708 119.950 -0.074 0.000 2.399 77 F HA 0.075 4.608 4.527 0.010 0.000 0.342 77 F C 1.437 177.243 175.800 0.009 0.000 1.106 77 F CA -0.573 57.405 58.000 -0.037 0.000 1.196 77 F CB 1.089 40.048 39.000 -0.068 0.000 1.163 77 F HN 0.239 nan 8.300 nan 0.000 0.547 78 V N 1.548 121.571 119.914 0.183 0.000 2.300 78 V HA -0.175 3.951 4.120 0.010 0.000 0.241 78 V C 1.332 177.515 176.094 0.148 0.000 1.034 78 V CA 1.308 63.681 62.300 0.123 0.000 1.021 78 V CB -0.465 31.398 31.823 0.066 0.000 0.662 78 V HN 0.791 nan 8.190 nan 0.000 0.458 79 N N 1.244 120.095 118.700 0.253 0.000 3.052 79 N HA 0.124 4.870 4.740 0.010 0.000 0.302 79 N C -0.716 174.888 175.510 0.158 0.000 1.332 79 N CA 0.138 53.317 53.050 0.216 0.000 1.129 79 N CB 0.370 39.056 38.487 0.332 0.000 1.436 79 N HN 0.313 nan 8.380 nan 0.000 0.536 80 V N 0.507 120.492 119.914 0.118 0.000 2.555 80 V HA 0.172 4.298 4.120 0.010 0.000 0.302 80 V C 1.297 177.401 176.094 0.017 0.000 1.038 80 V CA -0.803 61.527 62.300 0.050 0.000 0.887 80 V CB 2.161 34.006 31.823 0.035 0.000 0.991 80 V HN 0.226 nan 8.190 nan 0.000 0.434 81 E N 2.422 122.616 120.200 -0.010 0.000 2.033 81 E HA -0.151 4.205 4.350 0.010 0.000 0.199 81 E C 0.325 176.917 176.600 -0.013 0.000 1.011 81 E CA 1.460 57.854 56.400 -0.010 0.000 0.815 81 E CB 0.106 29.794 29.700 -0.021 0.000 0.755 81 E HN 0.695 nan 8.360 nan 0.000 0.451 82 N N -0.783 117.901 118.700 -0.028 0.000 3.100 82 N HA 0.419 5.165 4.740 0.010 0.000 0.344 82 N C -0.741 174.745 175.510 -0.040 0.000 1.413 82 N CA -0.388 52.645 53.050 -0.029 0.000 0.752 82 N CB 1.000 39.468 38.487 -0.031 0.000 1.519 82 N HN -0.007 nan 8.380 nan 0.000 0.620 83 A N 0.796 123.591 122.820 -0.041 0.000 2.354 83 A HA 0.277 4.603 4.320 0.010 0.000 0.269 83 A C 0.406 177.939 177.584 -0.085 0.000 1.109 83 A CA -0.441 51.562 52.037 -0.056 0.000 0.800 83 A CB 0.133 19.111 19.000 -0.037 0.000 1.045 83 A HN 0.544 nan 8.150 nan 0.000 0.489 84 R N 2.785 123.196 120.500 -0.148 0.000 2.316 84 R HA 0.104 4.450 4.340 0.010 0.000 0.314 84 R C -1.582 174.684 176.300 -0.056 0.000 1.069 84 R CA -0.297 55.710 56.100 -0.154 0.000 0.959 84 R CB 0.070 30.162 30.300 -0.346 0.000 0.987 84 R HN 0.548 nan 8.270 nan 0.000 0.446 85 D N 2.929 123.314 120.400 -0.026 0.000 2.346 85 D HA 0.192 4.838 4.640 0.010 0.000 0.267 85 D C -0.226 176.097 176.300 0.039 0.000 1.320 85 D CA 0.405 54.406 54.000 0.001 0.000 0.951 85 D CB 0.816 41.612 40.800 -0.007 0.000 1.079 85 D HN 0.633 nan 8.370 nan 0.000 0.509 86 A N 2.888 125.745 122.820 0.062 0.000 2.355 86 A HA 0.538 4.864 4.320 0.010 0.000 0.324 86 A C -0.601 177.038 177.584 0.092 0.000 1.117 86 A CA -0.867 51.238 52.037 0.114 0.000 0.785 86 A CB 1.560 20.657 19.000 0.162 0.000 1.254 86 A HN 0.228 nan 8.150 nan 0.000 0.453 87 D N 0.653 121.111 120.400 0.097 0.000 2.350 87 D HA 0.466 5.112 4.640 0.010 0.000 0.245 87 D C -0.679 175.668 176.300 0.078 0.000 1.036 87 D CA -0.200 53.846 54.000 0.076 0.000 0.848 87 D CB 1.955 42.789 40.800 0.056 0.000 1.307 87 D HN 0.166 nan 8.370 nan 0.000 0.469 88 V N 2.429 122.374 119.914 0.051 0.000 2.408 88 V HA 0.059 4.185 4.120 0.010 0.000 0.267 88 V C 1.394 177.470 176.094 -0.030 0.000 1.047 88 V CA -0.320 61.969 62.300 -0.017 0.000 0.937 88 V CB 1.391 33.217 31.823 0.005 0.000 0.999 88 V HN 0.424 nan 8.190 nan 0.000 0.472 89 V N 3.086 122.961 119.914 -0.064 0.000 2.535 89 V HA 0.080 4.206 4.120 0.010 0.000 0.246 89 V C 0.476 176.526 176.094 -0.072 0.000 1.045 89 V CA 1.591 63.871 62.300 -0.034 0.000 1.058 89 V CB 0.023 31.842 31.823 -0.006 0.000 0.689 89 V HN 1.036 nan 8.190 nan 0.000 0.461 90 D N -1.770 118.549 120.400 -0.136 0.000 2.746 90 D HA 0.320 4.966 4.640 0.010 0.000 0.211 90 D C -1.608 174.636 176.300 -0.093 0.000 1.242 90 D CA -0.373 53.572 54.000 -0.092 0.000 0.790 90 D CB 1.215 41.964 40.800 -0.084 0.000 1.744 90 D HN 0.012 nan 8.370 nan 0.000 0.520 91 I N 1.407 121.985 120.570 0.013 0.000 2.406 91 I HA 0.506 4.682 4.170 0.010 0.000 0.290 91 I C -0.020 176.158 176.117 0.101 0.000 0.999 91 I CA -0.353 61.002 61.300 0.093 0.000 1.124 91 I CB 2.137 40.266 38.000 0.215 0.000 1.289 91 I HN 0.162 nan 8.210 nan 0.000 0.441 92 S N 4.606 120.346 115.700 0.067 0.000 2.664 92 S HA 0.400 4.876 4.470 0.010 0.000 0.262 92 S C -0.415 174.214 174.600 0.048 0.000 1.229 92 S CA -0.545 57.697 58.200 0.070 0.000 1.151 92 S CB 1.077 64.293 63.200 0.027 0.000 1.054 92 S HN 0.300 nan 8.310 nan 0.000 0.483 93 V N 3.325 123.318 119.914 0.131 0.000 2.439 93 V HA 0.210 4.336 4.120 0.010 0.000 0.271 93 V C 1.009 177.071 176.094 -0.053 0.000 1.040 93 V CA -0.057 62.257 62.300 0.023 0.000 1.002 93 V CB 1.106 33.017 31.823 0.147 0.000 1.000 93 V HN 0.795 nan 8.190 nan 0.000 0.477 94 S N 6.439 122.033 115.700 -0.176 0.000 2.589 94 S HA 0.193 4.668 4.470 0.010 0.000 0.265 94 S C -1.191 173.070 174.600 -0.565 0.000 1.342 94 S CA -0.884 57.193 58.200 -0.204 0.000 1.005 94 S CB 1.058 64.165 63.200 -0.155 0.000 0.909 94 S HN 0.626 nan 8.310 nan 0.000 0.555 95 P HA -0.101 nan 4.420 nan 0.000 0.215 95 P C 0.983 178.015 177.300 -0.447 0.000 1.157 95 P CA 1.119 63.813 63.100 -0.676 0.000 0.863 95 P CB -0.132 31.563 31.700 -0.008 0.000 0.787 96 D N -1.557 118.697 120.400 -0.243 0.000 2.263 96 D HA -0.091 4.555 4.640 0.010 0.000 0.208 96 D C 1.492 177.674 176.300 -0.196 0.000 0.971 96 D CA 1.636 55.536 54.000 -0.165 0.000 0.867 96 D CB -0.658 40.080 40.800 -0.104 0.000 0.929 96 D HN 0.338 nan 8.370 nan 0.000 0.492 97 G N -0.424 108.209 108.800 -0.279 0.000 2.260 97 G HA2 -0.209 3.757 3.960 0.010 0.000 0.179 97 G HA3 -0.209 3.757 3.960 0.010 0.000 0.179 97 G C 0.336 175.072 174.900 -0.273 0.000 1.002 97 G CA 0.052 44.996 45.100 -0.260 0.000 0.677 97 G HN 0.346 nan 8.290 nan 0.000 0.486 98 T N 2.184 116.595 114.554 -0.239 0.000 2.792 98 T HA 0.412 4.768 4.350 0.010 0.000 0.286 98 T C 0.683 175.187 174.700 -0.326 0.000 0.970 98 T CA 0.527 62.482 62.100 -0.242 0.000 1.187 98 T CB 1.215 69.995 68.868 -0.147 0.000 0.915 98 T HN 0.539 nan 8.240 nan 0.000 0.529 99 V N 5.188 124.775 119.914 -0.545 0.000 2.539 99 V HA 0.349 4.475 4.120 0.010 0.000 0.292 99 V C 0.228 176.081 176.094 -0.401 0.000 1.045 99 V CA -0.810 61.113 62.300 -0.629 0.000 0.945 99 V CB 1.646 32.678 31.823 -1.317 0.000 0.993 99 V HN 0.669 nan 8.190 nan 0.000 0.464 100 Q N 3.302 122.992 119.800 -0.182 0.000 2.571 100 Q HA 0.314 4.660 4.340 0.010 0.000 0.243 100 Q C -1.184 174.856 176.000 0.067 0.000 1.055 100 Q CA -0.340 55.444 55.803 -0.032 0.000 0.815 100 Q CB 1.744 30.465 28.738 -0.029 0.000 1.151 100 Q HN 0.816 nan 8.270 nan 0.000 0.519 101 Y N 2.506 122.842 120.300 0.060 0.000 2.299 101 Y HA 0.468 5.024 4.550 0.010 0.000 0.326 101 Y C -1.091 174.869 175.900 0.101 0.000 1.164 101 Y CA -0.727 57.462 58.100 0.148 0.000 1.234 101 Y CB 0.787 39.463 38.460 0.360 0.000 1.219 101 Y HN 0.499 nan 8.280 nan 0.000 0.497 102 L N 6.565 127.454 121.223 -0.555 0.000 2.562 102 L HA 0.396 4.742 4.340 0.010 0.000 0.266 102 L C -1.597 175.012 176.870 -0.434 0.000 0.949 102 L CA -0.260 54.356 54.840 -0.373 0.000 0.879 102 L CB 1.748 43.625 42.059 -0.303 0.000 1.278 102 L HN 0.811 nan 8.230 nan 0.000 0.404 103 E N 3.900 124.026 120.200 -0.124 0.000 2.359 103 E HA 0.569 4.925 4.350 0.010 0.000 0.266 103 E C -1.271 175.568 176.600 0.399 0.000 0.920 103 E CA -1.169 55.278 56.400 0.079 0.000 0.788 103 E CB 2.119 31.914 29.700 0.158 0.000 1.279 103 E HN 0.539 nan 8.360 nan 0.000 0.438 104 R N 2.410 123.117 120.500 0.345 0.000 2.352 104 R HA 0.252 4.598 4.340 0.010 0.000 0.304 104 R C -1.126 175.273 176.300 0.164 0.000 1.104 104 R CA -0.567 55.699 56.100 0.276 0.000 0.991 104 R CB 0.296 30.665 30.300 0.115 0.000 1.140 104 R HN 0.525 nan 8.270 nan 0.000 0.540 105 F N 0.688 120.659 119.950 0.034 0.000 2.364 105 F HA 0.693 5.226 4.527 0.010 0.000 0.316 105 F C -0.241 175.504 175.800 -0.092 0.000 1.133 105 F CA -1.247 56.724 58.000 -0.048 0.000 1.051 105 F CB 1.241 40.175 39.000 -0.112 0.000 1.342 105 F HN 0.192 nan 8.300 nan 0.000 0.507 106 S N 0.745 116.374 115.700 -0.118 0.000 2.461 106 S HA 0.691 5.167 4.470 0.010 0.000 0.245 106 S C -1.195 173.341 174.600 -0.107 0.000 1.039 106 S CA -0.068 58.010 58.200 -0.204 0.000 1.077 106 S CB -0.060 63.075 63.200 -0.110 0.000 1.171 106 S HN 1.252 nan 8.310 nan 0.000 0.433 107 A N 3.564 126.295 122.820 -0.149 0.000 2.527 107 A HA 0.911 5.237 4.320 0.010 0.000 0.293 107 A C -0.637 176.805 177.584 -0.236 0.000 1.117 107 A CA -1.087 50.857 52.037 -0.155 0.000 0.723 107 A CB 1.306 20.197 19.000 -0.182 0.000 1.313 107 A HN 0.836 nan 8.150 nan 0.000 0.411 108 R N 0.816 121.186 120.500 -0.216 0.000 2.255 108 R HA 0.625 4.971 4.340 0.010 0.000 0.326 108 R C -1.149 174.969 176.300 -0.303 0.000 0.986 108 R CA -0.423 55.496 56.100 -0.301 0.000 0.847 108 R CB 0.731 30.914 30.300 -0.195 0.000 1.111 108 R HN 0.336 nan 8.270 nan 0.000 0.452 109 V N 3.502 123.087 119.914 -0.548 0.000 2.904 109 V HA 0.315 4.441 4.120 0.010 0.000 0.305 109 V C -0.234 175.750 176.094 -0.183 0.000 1.067 109 V CA -1.074 61.006 62.300 -0.367 0.000 1.044 109 V CB 1.318 32.850 31.823 -0.484 0.000 1.050 109 V HN 0.668 nan 8.190 nan 0.000 0.475 110 L N 3.357 124.607 121.223 0.044 0.000 2.401 110 L HA 0.653 4.999 4.340 0.010 0.000 0.263 110 L C -0.163 176.839 176.870 0.219 0.000 1.004 110 L CA 0.079 54.997 54.840 0.129 0.000 0.881 110 L CB 0.992 43.105 42.059 0.090 0.000 1.219 110 L HN 0.836 nan 8.230 nan 0.000 0.441 111 S N 6.497 122.369 115.700 0.286 0.000 2.521 111 S HA 0.842 5.318 4.470 0.010 0.000 0.295 111 S C -2.775 171.935 174.600 0.182 0.000 1.098 111 S CA -1.230 57.128 58.200 0.263 0.000 0.999 111 S CB 1.796 65.185 63.200 0.314 0.000 1.034 111 S HN 0.490 nan 8.310 nan 0.000 0.483 112 P HA 0.226 nan 4.420 nan 0.000 0.270 112 P C -0.978 176.349 177.300 0.044 0.000 1.221 112 P CA -0.224 62.947 63.100 0.119 0.000 0.788 112 P CB 0.286 32.053 31.700 0.111 0.000 0.904 113 L N 0.537 121.755 121.223 -0.008 0.000 2.431 113 L HA 0.385 4.731 4.340 0.010 0.000 0.266 113 L C -0.100 176.557 176.870 -0.355 0.000 0.978 113 L CA -0.764 53.928 54.840 -0.248 0.000 0.822 113 L CB 2.103 43.906 42.059 -0.427 0.000 1.310 113 L HN 0.210 nan 8.230 nan 0.000 0.409 114 D N 1.756 121.977 120.400 -0.299 0.000 2.428 114 D HA 0.275 4.921 4.640 0.010 0.000 0.221 114 D C -0.153 176.080 176.300 -0.112 0.000 1.123 114 D CA -0.208 53.695 54.000 -0.160 0.000 0.869 114 D CB 0.556 41.279 40.800 -0.129 0.000 1.032 114 D HN 0.246 nan 8.370 nan 0.000 0.506 115 F N 2.640 122.848 119.950 0.429 0.000 2.696 115 F HA 0.229 4.762 4.527 0.010 0.000 0.296 115 F C 2.061 178.184 175.800 0.537 0.000 1.181 115 F CA -0.497 57.792 58.000 0.482 0.000 1.411 115 F CB 0.042 39.296 39.000 0.424 0.000 1.014 115 F HN 0.219 nan 8.300 nan 0.000 0.512 116 R N 1.514 122.288 120.500 0.456 0.000 2.073 116 R HA -0.025 4.321 4.340 0.010 0.000 0.234 116 R C 1.200 177.782 176.300 0.471 0.000 1.134 116 R CA 1.567 57.901 56.100 0.391 0.000 0.952 116 R CB -0.099 30.224 30.300 0.038 0.000 0.850 116 R HN 0.198 nan 8.270 nan 0.000 0.433 117 R N -0.382 120.258 120.500 0.233 0.000 2.831 117 R HA 0.064 4.410 4.340 0.010 0.000 0.337 117 R C 0.447 176.906 176.300 0.265 0.000 1.200 117 R CA -0.134 56.009 56.100 0.071 0.000 1.088 117 R CB -0.126 29.851 30.300 -0.537 0.000 1.397 117 R HN 0.236 nan 8.270 nan 0.000 0.581 118 Y N 3.102 123.594 120.300 0.321 0.000 1.980 118 Y HA -0.325 4.231 4.550 0.010 0.000 0.249 118 Y C -1.022 174.967 175.900 0.148 0.000 1.215 118 Y CA 2.392 60.682 58.100 0.318 0.000 1.075 118 Y CB -1.328 37.356 38.460 0.372 0.000 0.894 118 Y HN 0.080 nan 8.280 nan 0.000 0.503 119 P HA -0.157 nan 4.420 nan 0.000 0.216 119 P C -0.481 176.145 177.300 -1.124 0.000 1.150 119 P CA 1.858 64.412 63.100 -0.910 0.000 0.843 119 P CB -0.253 30.978 31.700 -0.782 0.000 0.787 120 F N 0.689 120.511 119.950 -0.212 0.000 2.434 120 F HA 0.450 4.982 4.527 0.010 0.000 0.355 120 F C 0.135 175.828 175.800 -0.178 0.000 1.115 120 F CA -1.464 56.361 58.000 -0.291 0.000 1.010 120 F CB 0.882 39.673 39.000 -0.348 0.000 1.234 120 F HN -0.153 nan 8.300 nan 0.000 0.439 121 D N 0.539 120.907 120.400 -0.052 0.000 2.736 121 D HA 0.328 4.974 4.640 0.010 0.000 0.223 121 D C -1.466 174.878 176.300 0.074 0.000 1.231 121 D CA -0.496 53.508 54.000 0.007 0.000 0.818 121 D CB 2.068 42.896 40.800 0.048 0.000 1.587 121 D HN 0.272 nan 8.370 nan 0.000 0.463 122 S N 0.440 116.191 115.700 0.085 0.000 2.565 122 S HA 0.506 4.982 4.470 0.010 0.000 0.290 122 S C -0.869 173.797 174.600 0.111 0.000 1.150 122 S CA -0.500 57.780 58.200 0.134 0.000 1.058 122 S CB 0.929 64.166 63.200 0.062 0.000 1.032 122 S HN 0.361 nan 8.310 nan 0.000 0.510 123 Q N 1.335 121.196 119.800 0.102 0.000 2.413 123 Q HA 0.422 4.768 4.340 0.010 0.000 0.276 123 Q C -0.879 175.041 176.000 -0.134 0.000 1.099 123 Q CA -0.553 55.215 55.803 -0.059 0.000 0.814 123 Q CB 1.938 30.556 28.738 -0.200 0.000 1.379 123 Q HN 0.642 nan 8.270 nan 0.000 0.436 124 T N 1.748 116.208 114.554 -0.157 0.000 2.892 124 T HA 0.557 4.912 4.350 0.010 0.000 0.311 124 T C -0.494 173.984 174.700 -0.370 0.000 1.033 124 T CA -0.421 61.541 62.100 -0.230 0.000 0.991 124 T CB -0.164 68.609 68.868 -0.157 0.000 0.981 124 T HN 0.364 nan 8.240 nan 0.000 0.457 125 L N 5.315 126.273 121.223 -0.442 0.000 2.418 125 L HA 0.558 4.904 4.340 0.010 0.000 0.265 125 L C 0.657 177.248 176.870 -0.466 0.000 1.143 125 L CA -0.930 53.651 54.840 -0.432 0.000 0.809 125 L CB 0.625 42.258 42.059 -0.710 0.000 1.124 125 L HN 0.569 nan 8.230 nan 0.000 0.456 126 H N 2.605 121.683 119.070 0.012 0.000 2.747 126 H HA 0.660 5.221 4.556 0.010 0.000 0.371 126 H C -0.781 174.497 175.328 -0.084 0.000 1.161 126 H CA -0.569 55.409 56.048 -0.117 0.000 1.167 126 H CB 2.856 32.442 29.762 -0.293 0.000 1.732 126 H HN 0.382 nan 8.280 nan 0.000 0.544 127 I N 1.122 121.609 120.570 -0.138 0.000 2.722 127 I HA 0.085 4.261 4.170 0.010 0.000 0.295 127 I C -0.655 175.293 176.117 -0.282 0.000 1.161 127 I CA -0.537 60.732 61.300 -0.053 0.000 1.032 127 I CB 2.323 40.407 38.000 0.141 0.000 1.244 127 I HN 0.487 nan 8.210 nan 0.000 0.421 128 Y N 3.194 123.501 120.300 0.010 0.000 2.664 128 Y HA 0.375 4.931 4.550 0.010 0.000 0.278 128 Y C 0.069 175.898 175.900 -0.119 0.000 1.130 128 Y CA -0.189 57.910 58.100 -0.002 0.000 1.260 128 Y CB 0.402 38.878 38.460 0.028 0.000 1.369 128 Y HN 0.290 nan 8.280 nan 0.000 0.499 129 L N 1.634 122.725 121.223 -0.219 0.000 3.177 129 L HA -0.220 4.126 4.340 0.010 0.000 0.640 129 L C -0.446 176.393 176.870 -0.052 0.000 1.018 129 L CA 0.413 55.087 54.840 -0.278 0.000 1.288 129 L CB -1.552 40.346 42.059 -0.269 0.000 1.594 129 L HN 0.200 nan 8.230 nan 0.000 0.796 130 I N -0.615 119.930 120.570 -0.041 0.000 2.924 130 I HA 0.912 5.088 4.170 0.010 0.000 0.316 130 I C 0.060 176.158 176.117 -0.032 0.000 1.014 130 I CA -1.192 60.101 61.300 -0.012 0.000 1.106 130 I CB 2.112 40.097 38.000 -0.025 0.000 1.311 130 I HN 0.145 nan 8.210 nan 0.000 0.502 131 V N 2.467 122.370 119.914 -0.018 0.000 2.655 131 V HA 0.454 4.580 4.120 0.010 0.000 0.301 131 V C -0.682 175.403 176.094 -0.015 0.000 1.082 131 V CA -0.498 61.781 62.300 -0.034 0.000 0.899 131 V CB 1.841 33.636 31.823 -0.047 0.000 1.014 131 V HN 0.876 nan 8.190 nan 0.000 0.429 132 R N 4.394 124.880 120.500 -0.023 0.000 2.390 132 R HA 0.654 5.000 4.340 0.010 0.000 0.291 132 R C -0.082 176.222 176.300 0.006 0.000 1.070 132 R CA 0.286 56.381 56.100 -0.009 0.000 1.014 132 R CB 1.215 31.505 30.300 -0.017 0.000 1.007 132 R HN 0.821 nan 8.270 nan 0.000 0.466 133 S N 2.148 117.858 115.700 0.016 0.000 2.654 133 S HA 0.470 4.946 4.470 0.010 0.000 0.283 133 S C 0.078 174.694 174.600 0.027 0.000 1.180 133 S CA -0.980 57.236 58.200 0.027 0.000 1.021 133 S CB 1.796 65.008 63.200 0.020 0.000 1.018 133 S HN 0.417 nan 8.310 nan 0.000 0.532 134 V N 0.914 120.849 119.914 0.035 0.000 6.957 134 V HA 0.178 4.304 4.120 0.010 0.000 0.264 134 V C 1.481 177.579 176.094 0.007 0.000 1.687 134 V CA 0.025 62.342 62.300 0.027 0.000 0.585 134 V CB -0.370 31.483 31.823 0.050 0.000 1.615 134 V HN 0.958 nan 8.190 nan 0.000 0.353 135 D N 0.159 120.557 120.400 -0.003 0.000 2.378 135 D HA -0.033 4.613 4.640 0.010 0.000 0.222 135 D C 0.481 176.763 176.300 -0.030 0.000 0.980 135 D CA 0.981 54.971 54.000 -0.018 0.000 0.907 135 D CB -0.185 40.600 40.800 -0.026 0.000 0.899 135 D HN 0.491 nan 8.370 nan 0.000 0.527 136 T N -0.755 113.780 114.554 -0.032 0.000 2.887 136 T HA 0.518 4.874 4.350 0.010 0.000 0.292 136 T C -0.515 174.175 174.700 -0.018 0.000 1.087 136 T CA -1.067 61.009 62.100 -0.040 0.000 1.009 136 T CB 1.852 70.670 68.868 -0.082 0.000 1.203 136 T HN -0.170 nan 8.240 nan 0.000 0.518 137 R N 1.730 122.220 120.500 -0.016 0.000 2.428 137 R HA 0.576 4.922 4.340 0.010 0.000 0.294 137 R C -0.814 175.489 176.300 0.006 0.000 1.000 137 R CA -0.805 55.294 56.100 -0.001 0.000 0.960 137 R CB 0.384 30.683 30.300 -0.002 0.000 1.076 137 R HN 0.591 nan 8.270 nan 0.000 0.475 138 N N 1.543 120.254 118.700 0.019 0.000 2.321 138 N HA 0.512 5.258 4.740 0.010 0.000 0.299 138 N C -0.608 174.916 175.510 0.023 0.000 1.048 138 N CA -0.454 52.612 53.050 0.026 0.000 0.836 138 N CB 1.970 40.479 38.487 0.037 0.000 1.269 138 N HN 0.352 nan 8.380 nan 0.000 0.486 139 I N 1.466 122.052 120.570 0.027 0.000 2.465 139 I HA 0.388 4.564 4.170 0.010 0.000 0.291 139 I C -0.026 176.111 176.117 0.034 0.000 1.014 139 I CA -1.241 60.075 61.300 0.026 0.000 1.093 139 I CB 1.701 39.713 38.000 0.020 0.000 1.267 139 I HN 0.284 nan 8.210 nan 0.000 0.431 140 V N 4.795 124.729 119.914 0.034 0.000 2.997 140 V HA 0.728 4.853 4.120 0.010 0.000 0.311 140 V C -0.438 175.684 176.094 0.046 0.000 1.066 140 V CA -0.546 61.781 62.300 0.044 0.000 1.039 140 V CB 2.027 33.877 31.823 0.044 0.000 1.081 140 V HN 0.718 nan 8.190 nan 0.000 0.467 141 L N 0.818 122.077 121.223 0.060 0.000 2.731 141 L HA 0.697 5.043 4.340 0.010 0.000 0.256 141 L C -0.165 176.741 176.870 0.060 0.000 0.947 141 L CA -0.460 54.406 54.840 0.043 0.000 0.914 141 L CB 1.845 43.923 42.059 0.031 0.000 1.470 141 L HN 1.147 nan 8.230 nan 0.000 0.421 142 A N 2.204 125.037 122.820 0.023 0.000 2.425 142 A HA 0.581 4.907 4.320 0.010 0.000 0.249 142 A C -0.532 177.085 177.584 0.055 0.000 1.084 142 A CA -0.178 51.881 52.037 0.037 0.000 0.781 142 A CB 0.728 19.684 19.000 -0.073 0.000 1.019 142 A HN 0.400 nan 8.150 nan 0.000 0.490 143 V N 3.541 123.512 119.914 0.094 0.000 2.235 143 V HA 0.103 4.229 4.120 0.010 0.000 0.266 143 V C 0.024 176.172 176.094 0.090 0.000 1.055 143 V CA -0.261 62.089 62.300 0.083 0.000 0.844 143 V CB 0.127 32.007 31.823 0.094 0.000 1.097 143 V HN 1.011 nan 8.190 nan 0.000 0.453 144 D N 2.548 122.984 120.400 0.059 0.000 2.286 144 D HA -0.278 4.368 4.640 0.010 0.000 0.195 144 D C 1.729 178.085 176.300 0.095 0.000 1.012 144 D CA 1.550 55.586 54.000 0.060 0.000 0.901 144 D CB -0.174 40.642 40.800 0.027 0.000 0.903 144 D HN 0.551 nan 8.370 nan 0.000 0.451 145 L N -0.419 120.857 121.223 0.089 0.000 2.549 145 L HA -0.063 4.283 4.340 0.010 0.000 0.229 145 L C 1.487 178.437 176.870 0.133 0.000 1.158 145 L CA 0.980 55.878 54.840 0.097 0.000 0.842 145 L CB -0.090 42.010 42.059 0.067 0.000 0.952 145 L HN -0.061 nan 8.230 nan 0.000 0.452 146 E N -1.309 118.992 120.200 0.167 0.000 2.541 146 E HA -0.026 4.330 4.350 0.010 0.000 0.219 146 E C 1.769 178.567 176.600 0.330 0.000 0.922 146 E CA -0.095 56.444 56.400 0.231 0.000 1.095 146 E CB 0.213 30.029 29.700 0.193 0.000 1.112 146 E HN 0.037 nan 8.360 nan 0.000 0.516 147 K N 1.600 122.167 120.400 0.279 0.000 2.365 147 K HA -0.038 4.288 4.320 0.010 0.000 0.199 147 K C 1.402 178.182 176.600 0.300 0.000 1.045 147 K CA 1.050 57.523 56.287 0.309 0.000 0.962 147 K CB -0.013 32.583 32.500 0.160 0.000 0.759 147 K HN 0.169 nan 8.250 nan 0.000 0.469 148 V N -0.249 119.838 119.914 0.288 0.000 3.207 148 V HA -0.069 4.057 4.120 0.010 0.000 0.273 148 V C 1.339 177.615 176.094 0.303 0.000 1.182 148 V CA 0.794 63.262 62.300 0.280 0.000 1.186 148 V CB -2.211 29.782 31.823 0.283 0.000 0.801 148 V HN 0.285 nan 8.190 nan 0.000 0.548 149 G N 1.292 110.327 108.800 0.392 0.000 2.898 149 G HA2 -0.104 3.862 3.960 0.010 0.000 0.325 149 G HA3 -0.104 3.862 3.960 0.010 0.000 0.325 149 G C 0.089 174.883 174.900 -0.176 0.000 0.279 149 G CA 1.139 46.299 45.100 0.100 0.000 1.228 149 G HN 0.864 nan 8.290 nan 0.000 0.256 150 K N 1.619 121.611 120.400 -0.680 0.000 2.545 150 K HA 0.035 4.361 4.320 0.010 0.000 0.291 150 K C -0.526 175.850 176.600 -0.374 0.000 1.093 150 K CA -0.705 55.333 56.287 -0.414 0.000 1.012 150 K CB 0.528 32.973 32.500 -0.091 0.000 1.354 150 K HN 0.485 nan 8.250 nan 0.000 0.460 151 N N 1.930 120.452 118.700 -0.296 0.000 2.467 151 N HA 0.053 4.799 4.740 0.010 0.000 0.262 151 N C -0.327 175.174 175.510 -0.015 0.000 1.234 151 N CA -0.320 52.710 53.050 -0.034 0.000 0.952 151 N CB 0.728 39.224 38.487 0.015 0.000 1.158 151 N HN 0.442 nan 8.380 nan 0.000 0.463 152 D N 1.005 121.420 120.400 0.026 0.000 2.344 152 D HA 0.057 4.702 4.640 0.010 0.000 0.242 152 D C -0.575 175.714 176.300 -0.018 0.000 1.159 152 D CA 0.539 54.544 54.000 0.008 0.000 0.859 152 D CB 0.067 40.880 40.800 0.021 0.000 0.925 152 D HN 0.442 nan 8.370 nan 0.000 0.510 153 D N -0.420 119.965 120.400 -0.026 0.000 2.556 153 D HA 0.021 4.667 4.640 0.010 0.000 0.237 153 D C 0.341 176.617 176.300 -0.039 0.000 1.296 153 D CA -0.130 53.835 54.000 -0.058 0.000 0.807 153 D CB 0.998 41.768 40.800 -0.049 0.000 1.084 153 D HN 0.002 nan 8.370 nan 0.000 0.510 154 V N 0.149 120.055 119.914 -0.015 0.000 2.458 154 V HA 0.110 4.236 4.120 0.010 0.000 0.287 154 V C 1.227 177.397 176.094 0.128 0.000 1.009 154 V CA -0.105 62.212 62.300 0.028 0.000 1.091 154 V CB -0.084 31.724 31.823 -0.025 0.000 0.960 154 V HN -0.006 nan 8.190 nan 0.000 0.476 155 F N 3.775 123.739 119.950 0.022 0.000 2.238 155 F HA 0.357 4.890 4.527 0.010 0.000 0.262 155 F C 1.126 176.967 175.800 0.068 0.000 1.196 155 F CA -0.037 57.992 58.000 0.048 0.000 1.056 155 F CB 0.276 39.312 39.000 0.061 0.000 1.032 155 F HN 0.567 nan 8.300 nan 0.000 0.545 156 L N 2.553 123.925 121.223 0.249 0.000 3.423 156 L HA -0.164 4.181 4.340 0.010 0.000 0.671 156 L C -0.355 176.558 176.870 0.071 0.000 1.083 156 L CA 0.448 55.336 54.840 0.081 0.000 1.201 156 L CB -1.802 40.296 42.059 0.066 0.000 1.578 156 L HN 0.496 nan 8.230 nan 0.000 0.839 157 T N 0.830 115.251 114.554 -0.223 0.000 2.903 157 T HA 0.498 4.854 4.350 0.010 0.000 0.314 157 T C 1.619 176.396 174.700 0.129 0.000 1.078 157 T CA 0.108 62.112 62.100 -0.159 0.000 1.114 157 T CB 1.291 69.939 68.868 -0.366 0.000 0.987 157 T HN 2.054 nan 8.240 nan 0.000 0.548 158 G N 0.400 109.255 108.800 0.091 0.000 2.245 158 G HA2 -0.222 3.744 3.960 0.010 0.000 0.264 158 G HA3 -0.222 3.744 3.960 0.010 0.000 0.264 158 G C -0.246 174.549 174.900 -0.176 0.000 0.985 158 G CA 0.033 45.125 45.100 -0.014 0.000 0.625 158 G HN 0.781 nan 8.290 nan 0.000 0.536 159 W N 0.728 122.043 121.300 0.025 0.000 2.761 159 W HA 0.659 5.325 4.660 0.010 0.000 0.340 159 W C -0.692 175.848 176.519 0.034 0.000 1.072 159 W CA -0.924 56.432 57.345 0.019 0.000 1.215 159 W CB 1.201 30.659 29.460 -0.004 0.000 1.420 159 W HN -0.109 nan 8.180 nan 0.000 0.519 160 D N 2.369 122.922 120.400 0.256 0.000 2.274 160 D HA 0.300 4.946 4.640 0.010 0.000 0.239 160 D C -0.211 176.192 176.300 0.172 0.000 1.104 160 D CA -0.205 53.899 54.000 0.172 0.000 0.840 160 D CB 1.264 42.132 40.800 0.113 0.000 1.100 160 D HN 0.158 nan 8.370 nan 0.000 0.477 161 I N 2.866 123.511 120.570 0.125 0.000 2.379 161 I HA -0.035 4.141 4.170 0.010 0.000 0.290 161 I C 1.507 177.660 176.117 0.060 0.000 1.063 161 I CA -0.101 61.244 61.300 0.075 0.000 1.351 161 I CB 0.928 38.957 38.000 0.049 0.000 1.410 161 I HN 0.256 nan 8.210 nan 0.000 0.505 162 E N 3.613 123.844 120.200 0.051 0.000 2.011 162 E HA 0.012 4.368 4.350 0.010 0.000 0.191 162 E C -0.122 176.503 176.600 0.040 0.000 0.980 162 E CA 0.974 57.400 56.400 0.043 0.000 0.814 162 E CB 0.299 30.019 29.700 0.034 0.000 0.775 162 E HN 0.701 nan 8.360 nan 0.000 0.454 163 S N -0.910 114.815 115.700 0.043 0.000 2.592 163 S HA 0.365 4.841 4.470 0.010 0.000 0.275 163 S C -1.178 173.490 174.600 0.113 0.000 1.169 163 S CA -0.839 57.398 58.200 0.061 0.000 0.958 163 S CB 0.246 63.462 63.200 0.026 0.000 1.095 163 S HN 0.191 nan 8.310 nan 0.000 0.471 164 F N 3.751 123.686 119.950 -0.025 0.000 2.405 164 F HA 0.652 5.185 4.527 0.010 0.000 0.355 164 F C 0.505 176.314 175.800 0.014 0.000 1.121 164 F CA 0.272 58.266 58.000 -0.010 0.000 1.112 164 F CB 0.994 39.992 39.000 -0.004 0.000 1.126 164 F HN 0.954 nan 8.300 nan 0.000 0.481 165 T N 2.528 116.753 114.554 -0.547 0.000 2.754 165 T HA 0.881 5.237 4.350 0.010 0.000 0.296 165 T C -1.148 173.187 174.700 -0.608 0.000 1.205 165 T CA -0.931 60.889 62.100 -0.467 0.000 1.009 165 T CB 1.518 70.249 68.868 -0.228 0.000 1.368 165 T HN 0.823 nan 8.240 nan 0.000 0.509 166 A N 0.377 122.902 122.820 -0.492 0.000 2.486 166 A HA 0.695 5.021 4.320 0.010 0.000 0.300 166 A C -0.712 176.632 177.584 -0.399 0.000 1.048 166 A CA -0.814 50.838 52.037 -0.642 0.000 0.696 166 A CB 1.747 20.015 19.000 -1.219 0.000 1.278 166 A HN 0.969 nan 8.150 nan 0.000 0.405 167 V N 3.881 123.605 119.914 -0.317 0.000 2.403 167 V HA 0.074 4.200 4.120 0.010 0.000 0.265 167 V C 1.770 177.760 176.094 -0.173 0.000 1.034 167 V CA 0.569 62.765 62.300 -0.174 0.000 1.036 167 V CB 0.269 32.044 31.823 -0.080 0.000 1.032 167 V HN 0.976 nan 8.190 nan 0.000 0.478 168 V N 2.913 122.743 119.914 -0.140 0.000 2.392 168 V HA -0.113 4.013 4.120 0.010 0.000 0.249 168 V C 1.100 177.152 176.094 -0.070 0.000 1.059 168 V CA 1.070 63.306 62.300 -0.108 0.000 1.051 168 V CB -0.779 30.997 31.823 -0.077 0.000 0.658 168 V HN 0.733 nan 8.190 nan 0.000 0.455 169 K N 2.914 123.279 120.400 -0.058 0.000 2.316 169 K HA 0.396 4.722 4.320 0.010 0.000 0.289 169 K C -2.469 174.111 176.600 -0.033 0.000 1.070 169 K CA -1.852 54.410 56.287 -0.042 0.000 0.928 169 K CB 0.353 32.828 32.500 -0.042 0.000 1.039 169 K HN 0.365 nan 8.250 nan 0.000 0.480 170 P HA 0.112 nan 4.420 nan 0.000 0.274 170 P C -0.867 176.419 177.300 -0.024 0.000 1.237 170 P CA -0.530 62.571 63.100 0.000 0.000 0.793 170 P CB 0.810 32.518 31.700 0.014 0.000 0.977 171 A N 2.359 125.170 122.820 -0.014 0.000 2.253 171 A HA 0.361 4.687 4.320 0.010 0.000 0.316 171 A C -0.253 177.264 177.584 -0.112 0.000 1.327 171 A CA -0.563 51.397 52.037 -0.129 0.000 0.917 171 A CB -0.631 18.256 19.000 -0.188 0.000 1.162 171 A HN 0.447 nan 8.150 nan 0.000 0.535 172 N N 2.782 121.394 118.700 -0.147 0.000 2.645 172 N HA 0.434 5.180 4.740 0.010 0.000 0.233 172 N C -0.389 175.058 175.510 -0.104 0.000 1.058 172 N CA -0.067 52.949 53.050 -0.058 0.000 0.942 172 N CB 0.017 38.484 38.487 -0.033 0.000 1.210 172 N HN 0.582 nan 8.380 nan 0.000 0.512 173 F N 1.156 121.087 119.950 -0.032 0.000 2.080 173 F HA 0.396 4.929 4.527 0.010 0.000 0.258 173 F C 1.151 176.935 175.800 -0.028 0.000 1.131 173 F CA -0.139 57.840 58.000 -0.035 0.000 1.242 173 F CB 0.379 39.353 39.000 -0.044 0.000 1.701 173 F HN 0.307 nan 8.300 nan 0.000 0.494 174 A N 1.091 124.050 122.820 0.232 0.000 2.626 174 A HA 0.487 4.813 4.320 0.010 0.000 0.293 174 A C -1.550 176.084 177.584 0.083 0.000 1.111 174 A CA -0.420 51.681 52.037 0.107 0.000 0.874 174 A CB 0.168 19.205 19.000 0.061 0.000 1.451 174 A HN 0.571 nan 8.150 nan 0.000 0.396 175 L N 1.899 123.153 121.223 0.052 0.000 2.333 175 L HA 0.483 4.829 4.340 0.010 0.000 0.280 175 L C 0.326 177.198 176.870 0.003 0.000 1.004 175 L CA -0.386 54.462 54.840 0.014 0.000 0.820 175 L CB 1.382 43.426 42.059 -0.024 0.000 1.247 175 L HN 0.965 nan 8.230 nan 0.000 0.416 176 E N 2.981 123.180 120.200 -0.001 0.000 2.294 176 E HA -0.266 4.090 4.350 0.010 0.000 0.228 176 E C -0.874 175.726 176.600 0.000 0.000 1.253 176 E CA 0.803 57.201 56.400 -0.004 0.000 0.716 176 E CB -1.002 28.691 29.700 -0.011 0.000 1.184 176 E HN 0.678 nan 8.360 nan 0.000 0.374 177 D N 0.157 120.560 120.400 0.006 0.000 4.844 177 D HA -0.167 4.479 4.640 0.010 0.000 0.239 177 D C -0.278 176.026 176.300 0.007 0.000 1.115 177 D CA 1.495 55.499 54.000 0.006 0.000 1.241 177 D CB -0.088 40.714 40.800 0.003 0.000 0.748 177 D HN 0.464 nan 8.370 nan 0.000 0.368 178 R N 0.268 120.774 120.500 0.011 0.000 5.520 178 R HA -0.058 4.288 4.340 0.010 0.000 0.323 178 R C -0.159 176.153 176.300 0.021 0.000 0.811 178 R CA -0.404 55.703 56.100 0.012 0.000 1.402 178 R CB -0.652 29.653 30.300 0.008 0.000 1.584 178 R HN 0.365 nan 8.270 nan 0.000 0.702 179 L N -0.013 121.226 121.223 0.025 0.000 2.473 179 L HA 0.520 4.866 4.340 0.010 0.000 0.268 179 L C 0.149 177.047 176.870 0.046 0.000 1.215 179 L CA 0.424 55.289 54.840 0.042 0.000 0.823 179 L CB 0.474 42.552 42.059 0.033 0.000 1.099 179 L HN 0.430 nan 8.230 nan 0.000 0.483 180 E N 0.241 120.487 120.200 0.078 0.000 2.359 180 E HA 0.576 4.932 4.350 0.010 0.000 0.266 180 E C -1.227 175.436 176.600 0.104 0.000 0.920 180 E CA -1.007 55.436 56.400 0.072 0.000 0.788 180 E CB 2.035 31.765 29.700 0.051 0.000 1.279 180 E HN 0.666 nan 8.360 nan 0.000 0.438 181 S N 0.847 116.594 115.700 0.078 0.000 2.552 181 S HA 0.275 4.751 4.470 0.010 0.000 0.314 181 S C -1.014 173.643 174.600 0.094 0.000 1.099 181 S CA -0.639 57.609 58.200 0.080 0.000 1.070 181 S CB 0.616 63.843 63.200 0.044 0.000 0.998 181 S HN 0.359 nan 8.310 nan 0.000 0.474 182 K N 4.465 124.951 120.400 0.144 0.000 2.156 182 K HA 0.600 4.925 4.320 0.010 0.000 0.254 182 K C -1.425 175.266 176.600 0.153 0.000 0.950 182 K CA -0.705 55.678 56.287 0.159 0.000 0.849 182 K CB 0.882 33.523 32.500 0.235 0.000 1.100 182 K HN 0.571 nan 8.250 nan 0.000 0.434 183 L N 3.266 124.603 121.223 0.190 0.000 2.404 183 L HA 0.211 4.557 4.340 0.010 0.000 0.272 183 L C -1.048 175.969 176.870 0.245 0.000 0.980 183 L CA -0.889 54.053 54.840 0.168 0.000 0.836 183 L CB 1.861 44.021 42.059 0.168 0.000 1.238 183 L HN 0.699 nan 8.230 nan 0.000 0.408 184 D N 3.078 123.572 120.400 0.155 0.000 2.339 184 D HA 0.196 4.842 4.640 0.010 0.000 0.241 184 D C -1.074 175.183 176.300 -0.071 0.000 1.183 184 D CA 0.213 54.296 54.000 0.138 0.000 0.859 184 D CB 0.418 41.365 40.800 0.247 0.000 1.067 184 D HN 0.101 nan 8.370 nan 0.000 0.484 185 Y N 1.946 122.183 120.300 -0.104 0.000 2.342 185 Y HA 0.373 4.929 4.550 0.010 0.000 0.334 185 Y C 0.491 176.338 175.900 -0.088 0.000 1.067 185 Y CA -0.463 57.569 58.100 -0.113 0.000 1.128 185 Y CB 1.501 39.968 38.460 0.010 0.000 1.200 185 Y HN 0.209 nan 8.280 nan 0.000 0.464 186 Q N 2.993 122.757 119.800 -0.059 0.000 2.321 186 Q HA 0.497 4.842 4.340 0.010 0.000 0.270 186 Q C -1.788 174.236 176.000 0.039 0.000 1.032 186 Q CA -1.090 54.642 55.803 -0.119 0.000 0.784 186 Q CB 2.699 31.333 28.738 -0.174 0.000 1.264 186 Q HN 0.458 nan 8.270 nan 0.000 0.448 187 L N 2.961 124.182 121.223 -0.002 0.000 2.342 187 L HA 0.455 4.801 4.340 0.010 0.000 0.276 187 L C -1.114 175.676 176.870 -0.133 0.000 0.997 187 L CA -0.192 54.673 54.840 0.043 0.000 0.838 187 L CB 1.136 43.181 42.059 -0.024 0.000 1.224 187 L HN 0.489 nan 8.230 nan 0.000 0.416 188 R N 6.055 126.513 120.500 -0.069 0.000 2.368 188 R HA 0.711 5.057 4.340 0.010 0.000 0.302 188 R C -0.823 175.449 176.300 -0.047 0.000 1.002 188 R CA -0.537 55.517 56.100 -0.077 0.000 0.929 188 R CB 1.501 31.777 30.300 -0.039 0.000 1.073 188 R HN 0.814 nan 8.270 nan 0.000 0.464 189 I N -1.902 118.650 120.570 -0.031 0.000 2.802 189 I HA 0.431 4.607 4.170 0.010 0.000 0.298 189 I C -0.677 175.597 176.117 0.261 0.000 1.176 189 I CA -0.781 60.569 61.300 0.083 0.000 1.025 189 I CB 2.608 40.579 38.000 -0.049 0.000 1.243 189 I HN 0.190 nan 8.210 nan 0.000 0.424 190 S N 3.093 118.985 115.700 0.320 0.000 2.596 190 S HA 0.450 4.926 4.470 0.010 0.000 0.318 190 S C -0.313 174.390 174.600 0.171 0.000 1.097 190 S CA -0.587 57.767 58.200 0.256 0.000 1.080 190 S CB 1.242 64.524 63.200 0.137 0.000 0.991 190 S HN 0.714 nan 8.310 nan 0.000 0.471 191 R N 2.773 123.175 120.500 -0.162 0.000 2.583 191 R HA -0.012 4.334 4.340 0.010 0.000 0.274 191 R C -0.244 175.848 176.300 -0.347 0.000 0.998 191 R CA 0.538 56.133 56.100 -0.842 0.000 1.081 191 R CB 0.209 29.765 30.300 -1.240 0.000 0.940 191 R HN 0.552 nan 8.270 nan 0.000 0.413 192 Q N 4.443 124.026 119.800 -0.362 0.000 2.402 192 Q HA 0.048 4.394 4.340 0.010 0.000 0.238 192 Q C -0.289 175.524 176.000 -0.311 0.000 1.126 192 Q CA -0.416 55.267 55.803 -0.201 0.000 0.904 192 Q CB 0.300 28.948 28.738 -0.150 0.000 1.357 192 Q HN 0.632 nan 8.270 nan 0.000 0.491 193 Y N 1.784 121.836 120.300 -0.414 0.000 2.806 193 Y HA -0.092 4.464 4.550 0.010 0.000 0.216 193 Y C 1.540 177.305 175.900 -0.225 0.000 0.928 193 Y CA 0.315 58.016 58.100 -0.664 0.000 0.941 193 Y CB -0.941 37.217 38.460 -0.503 0.000 1.058 193 Y HN 0.562 nan 8.280 nan 0.000 0.498 194 F N 0.451 120.072 119.950 -0.547 0.000 2.557 194 F HA -0.503 4.031 4.527 0.010 0.000 0.706 194 F C 2.278 178.053 175.800 -0.043 0.000 0.487 194 F CA 3.723 61.521 58.000 -0.337 0.000 0.710 194 F CB -2.042 36.705 39.000 -0.422 0.000 1.594 194 F HN 0.509 nan 8.300 nan 0.000 0.267 195 S N -0.096 115.534 115.700 -0.118 0.000 2.444 195 S HA -0.284 4.192 4.470 0.010 0.000 0.244 195 S C 1.583 176.214 174.600 0.053 0.000 1.025 195 S CA 1.733 59.873 58.200 -0.099 0.000 0.995 195 S CB -1.093 62.219 63.200 0.188 0.000 0.781 195 S HN 0.649 nan 8.310 nan 0.000 0.496 196 Y N 1.379 121.570 120.300 -0.181 0.000 2.439 196 Y HA 0.241 4.797 4.550 0.010 0.000 0.292 196 Y C 2.058 177.879 175.900 -0.132 0.000 1.130 196 Y CA -0.699 57.324 58.100 -0.128 0.000 1.254 196 Y CB -0.778 37.596 38.460 -0.143 0.000 1.000 196 Y HN 0.308 nan 8.280 nan 0.000 0.554 197 I N 0.581 121.139 120.570 -0.019 0.000 2.094 197 I HA -0.183 3.993 4.170 0.010 0.000 0.234 197 I C -0.534 175.489 176.117 -0.156 0.000 1.063 197 I CA 0.963 62.214 61.300 -0.082 0.000 1.328 197 I CB -1.611 36.326 38.000 -0.104 0.000 1.058 197 I HN -0.011 nan 8.210 nan 0.000 0.400 198 P HA -0.038 nan 4.420 nan 0.000 0.239 198 P C 0.180 177.418 177.300 -0.102 0.000 1.184 198 P CA 1.320 64.323 63.100 -0.162 0.000 0.760 198 P CB -0.103 31.486 31.700 -0.184 0.000 0.884 199 N N -2.302 116.345 118.700 -0.087 0.000 2.297 199 N HA 0.135 4.881 4.740 0.010 0.000 0.208 199 N C 1.000 176.544 175.510 0.057 0.000 1.176 199 N CA 0.169 53.209 53.050 -0.018 0.000 0.882 199 N CB 0.512 38.972 38.487 -0.045 0.000 1.134 199 N HN -0.023 nan 8.380 nan 0.000 0.489 200 I N -0.109 120.445 120.570 -0.028 0.000 3.664 200 I HA 0.152 4.327 4.170 0.010 0.000 0.251 200 I C 1.499 177.490 176.117 -0.211 0.000 1.134 200 I CA 0.132 61.416 61.300 -0.027 0.000 1.520 200 I CB -0.678 37.305 38.000 -0.028 0.000 1.638 200 I HN -0.153 nan 8.210 nan 0.000 0.431 201 I N 1.928 122.415 120.570 -0.140 0.000 2.053 201 I HA -0.298 3.878 4.170 0.010 0.000 0.236 201 I C 2.771 178.684 176.117 -0.339 0.000 1.038 201 I CA 1.790 62.992 61.300 -0.162 0.000 1.304 201 I CB -1.357 36.626 38.000 -0.028 0.000 1.023 201 I HN 0.175 nan 8.210 nan 0.000 0.395 202 L N 0.410 121.402 121.223 -0.384 0.000 1.955 202 L HA -0.176 4.170 4.340 0.010 0.000 0.213 202 L C 0.259 176.503 176.870 -1.043 0.000 1.072 202 L CA 2.464 56.868 54.840 -0.727 0.000 0.755 202 L CB -2.695 39.003 42.059 -0.602 0.000 0.888 202 L HN 0.160 nan 8.230 nan 0.000 0.432 203 P HA -0.243 nan 4.420 nan 0.000 0.216 203 P C 1.916 178.758 177.300 -0.763 0.000 1.154 203 P CA 1.723 64.501 63.100 -0.536 0.000 0.865 203 P CB -0.153 31.415 31.700 -0.219 0.000 0.789 204 M N -1.707 117.313 119.600 -0.967 0.000 2.229 204 M HA -0.114 4.372 4.480 0.010 0.000 0.264 204 M C 1.698 177.620 176.300 -0.629 0.000 1.063 204 M CA 1.679 56.407 55.300 -0.954 0.000 1.114 204 M CB -0.477 31.658 32.600 -0.775 0.000 1.387 204 M HN -0.130 nan 8.290 nan 0.000 0.420 205 L N -0.551 120.273 121.223 -0.664 0.000 2.044 205 L HA -0.112 4.234 4.340 0.010 0.000 0.205 205 L C 2.262 178.593 176.870 -0.899 0.000 1.075 205 L CA 1.389 55.738 54.840 -0.817 0.000 0.747 205 L CB -0.821 40.818 42.059 -0.700 0.000 0.903 205 L HN 0.286 nan 8.230 nan 0.000 0.435 206 F N 0.683 120.287 119.950 -0.577 0.000 2.115 206 F HA -0.326 4.207 4.527 0.010 0.000 0.300 206 F C 2.512 178.113 175.800 -0.331 0.000 1.092 206 F CA 1.340 59.133 58.000 -0.346 0.000 1.245 206 F CB -0.551 38.363 39.000 -0.144 0.000 0.995 206 F HN 0.165 nan 8.300 nan 0.000 0.481 207 I N -0.928 119.557 120.570 -0.142 0.000 2.361 207 I HA -0.216 3.960 4.170 0.010 0.000 0.251 207 I C 2.230 178.204 176.117 -0.237 0.000 1.133 207 I CA 1.215 62.446 61.300 -0.115 0.000 1.413 207 I CB -0.547 37.423 38.000 -0.050 0.000 1.073 207 I HN 0.148 nan 8.210 nan 0.000 0.424 208 L N 0.586 121.507 121.223 -0.502 0.000 2.056 208 L HA -0.057 4.289 4.340 0.010 0.000 0.207 208 L C 2.160 178.367 176.870 -1.105 0.000 1.078 208 L CA 1.851 56.154 54.840 -0.894 0.000 0.749 208 L CB -0.682 40.709 42.059 -1.112 0.000 0.901 208 L HN 0.118 nan 8.230 nan 0.000 0.433 209 F N 0.166 119.719 119.950 -0.661 0.000 2.084 209 F HA -0.095 4.437 4.527 0.009 0.000 0.296 209 F C 2.451 178.068 175.800 -0.305 0.000 1.111 209 F CA 1.162 58.882 58.000 -0.466 0.000 1.224 209 F CB -1.276 37.721 39.000 -0.004 0.000 0.991 209 F HN -0.019 nan 8.300 nan 0.000 0.471 210 I N 0.292 120.857 120.570 -0.008 0.000 2.300 210 I HA -0.388 3.788 4.170 0.010 0.000 0.252 210 I C 2.670 178.739 176.117 -0.080 0.000 1.119 210 I CA 1.715 63.002 61.300 -0.021 0.000 1.384 210 I CB -0.646 37.342 38.000 -0.020 0.000 1.062 210 I HN 0.257 nan 8.210 nan 0.000 0.426 211 S N 1.686 117.254 115.700 -0.220 0.000 2.359 211 S HA -0.217 4.258 4.470 0.010 0.000 0.224 211 S C 1.448 175.936 174.600 -0.186 0.000 1.035 211 S CA 1.396 59.460 58.200 -0.227 0.000 1.018 211 S CB -0.728 62.210 63.200 -0.437 0.000 0.876 211 S HN 0.652 nan 8.310 nan 0.000 0.448 212 W N 2.911 124.055 121.300 -0.260 0.000 3.391 212 W HA 0.473 5.138 4.660 0.008 0.000 0.372 212 W C 1.203 177.564 176.519 -0.263 0.000 1.171 212 W CA -0.254 56.765 57.345 -0.543 0.000 1.862 212 W CB -1.813 27.310 29.460 -0.561 0.000 1.048 212 W HN 0.337 nan 8.180 nan 0.000 0.726 213 T N -2.772 111.897 114.554 0.191 0.000 3.160 213 T HA 0.235 4.591 4.350 0.010 0.000 0.257 213 T C 1.548 176.365 174.700 0.195 0.000 1.147 213 T CA 0.804 63.029 62.100 0.208 0.000 1.064 213 T CB -0.178 68.726 68.868 0.060 0.000 0.949 213 T HN 0.231 nan 8.240 nan 0.000 0.526 214 A N 0.073 122.886 122.820 -0.010 0.000 2.238 214 A HA 0.437 4.763 4.320 0.010 0.000 0.208 214 A C 1.447 179.062 177.584 0.050 0.000 1.177 214 A CA -0.201 51.823 52.037 -0.022 0.000 0.804 214 A CB -0.969 17.969 19.000 -0.103 0.000 0.823 214 A HN 0.669 nan 8.150 nan 0.000 0.482 215 F N -2.493 117.554 119.950 0.163 0.000 2.743 215 F HA 0.028 4.560 4.527 0.009 0.000 0.297 215 F C 1.348 177.005 175.800 -0.238 0.000 1.131 215 F CA -0.302 57.618 58.000 -0.133 0.000 1.426 215 F CB 0.241 39.010 39.000 -0.385 0.000 1.116 215 F HN 0.453 nan 8.300 nan 0.000 0.583 216 W N 0.456 121.826 121.300 0.116 0.000 2.966 216 W HA 0.294 4.959 4.660 0.008 0.000 0.406 216 W C 0.415 176.962 176.519 0.047 0.000 1.027 216 W CA -0.012 57.371 57.345 0.064 0.000 1.930 216 W CB 0.406 29.892 29.460 0.042 0.000 1.144 216 W HN -0.243 nan 8.180 nan 0.000 0.626 217 S N -0.295 115.532 115.700 0.211 0.000 2.542 217 S HA 0.390 4.866 4.470 0.010 0.000 0.293 217 S C 0.295 174.962 174.600 0.112 0.000 1.089 217 S CA -0.121 58.165 58.200 0.143 0.000 0.961 217 S CB 2.296 65.567 63.200 0.120 0.000 1.062 217 S HN -0.070 nan 8.310 nan 0.000 0.483 218 T N 1.653 116.266 114.554 0.099 0.000 3.044 218 T HA 0.270 4.626 4.350 0.010 0.000 0.260 218 T C 0.220 174.996 174.700 0.127 0.000 1.019 218 T CA 0.277 62.436 62.100 0.098 0.000 0.921 218 T CB -0.360 68.550 68.868 0.070 0.000 1.053 218 T HN 0.703 nan 8.240 nan 0.000 0.533 219 S N 0.866 116.638 115.700 0.119 0.000 2.452 219 S HA 0.326 4.802 4.470 0.010 0.000 0.284 219 S C 0.647 175.335 174.600 0.146 0.000 1.171 219 S CA -0.764 57.513 58.200 0.129 0.000 1.064 219 S CB 0.817 64.067 63.200 0.084 0.000 0.967 219 S HN 0.303 nan 8.310 nan 0.000 0.484 220 Y N 4.079 124.387 120.300 0.013 0.000 2.224 220 Y HA -0.034 4.519 4.550 0.006 0.000 0.289 220 Y C 2.262 178.120 175.900 -0.070 0.000 1.146 220 Y CA 1.541 59.587 58.100 -0.090 0.000 1.182 220 Y CB -0.853 37.392 38.460 -0.357 0.000 0.983 220 Y HN 0.899 nan 8.280 nan 0.000 0.524 221 A N 0.338 123.138 122.820 -0.033 0.000 1.832 221 A HA -0.063 4.263 4.320 0.010 0.000 0.214 221 A C 2.416 179.939 177.584 -0.102 0.000 1.200 221 A CA 1.917 53.895 52.037 -0.099 0.000 0.610 221 A CB -1.569 17.424 19.000 -0.012 0.000 0.842 221 A HN 0.506 nan 8.150 nan 0.000 0.444 222 A N -0.408 122.389 122.820 -0.038 0.000 2.125 222 A HA -0.155 4.171 4.320 0.010 0.000 0.219 222 A C 1.797 179.355 177.584 -0.044 0.000 1.156 222 A CA 1.834 53.854 52.037 -0.028 0.000 0.671 222 A CB -0.603 18.400 19.000 0.004 0.000 0.794 222 A HN 0.558 nan 8.150 nan 0.000 0.459 223 N N -0.191 118.467 118.700 -0.070 0.000 2.251 223 N HA -0.079 4.667 4.740 0.010 0.000 0.181 223 N C 1.923 177.350 175.510 -0.138 0.000 1.019 223 N CA 1.705 54.711 53.050 -0.074 0.000 0.862 223 N CB -0.519 37.956 38.487 -0.020 0.000 0.992 223 N HN 0.444 nan 8.380 nan 0.000 0.429 224 V N -1.149 118.600 119.914 -0.274 0.000 2.295 224 V HA -0.171 3.955 4.120 0.010 0.000 0.246 224 V C 2.025 178.042 176.094 -0.129 0.000 1.049 224 V CA 2.011 64.154 62.300 -0.261 0.000 1.024 224 V CB -1.493 30.079 31.823 -0.418 0.000 0.648 224 V HN 0.108 nan 8.190 nan 0.000 0.447 225 T N 1.096 115.582 114.554 -0.112 0.000 2.653 225 T HA -0.222 4.134 4.350 0.010 0.000 0.268 225 T C 1.825 176.505 174.700 -0.033 0.000 1.035 225 T CA 2.510 64.575 62.100 -0.058 0.000 1.154 225 T CB -0.524 68.316 68.868 -0.047 0.000 0.862 225 T HN 0.399 nan 8.240 nan 0.000 0.441 226 L N 0.886 122.087 121.223 -0.037 0.000 1.961 226 L HA -0.029 4.317 4.340 0.010 0.000 0.210 226 L C 2.570 179.437 176.870 -0.005 0.000 1.072 226 L CA 1.634 56.462 54.840 -0.021 0.000 0.749 226 L CB -0.880 41.162 42.059 -0.028 0.000 0.889 226 L HN 0.114 nan 8.230 nan 0.000 0.432 227 V N -1.691 118.217 119.914 -0.010 0.000 2.427 227 V HA -0.200 3.926 4.120 0.010 0.000 0.248 227 V C 2.433 178.601 176.094 0.125 0.000 1.051 227 V CA 1.314 63.637 62.300 0.038 0.000 1.048 227 V CB -0.298 31.539 31.823 0.022 0.000 0.666 227 V HN 0.304 nan 8.190 nan 0.000 0.456 228 V N -0.396 119.555 119.914 0.061 0.000 2.346 228 V HA -0.178 3.948 4.120 0.010 0.000 0.244 228 V C 2.600 178.726 176.094 0.055 0.000 1.037 228 V CA 2.145 64.484 62.300 0.064 0.000 1.029 228 V CB -0.149 31.683 31.823 0.016 0.000 0.663 228 V HN 0.554 nan 8.190 nan 0.000 0.454 229 S N 0.349 116.070 115.700 0.035 0.000 2.374 229 S HA -0.251 4.225 4.470 0.010 0.000 0.227 229 S C 2.140 176.767 174.600 0.045 0.000 1.037 229 S CA 2.210 60.427 58.200 0.028 0.000 1.024 229 S CB -0.493 62.718 63.200 0.017 0.000 0.861 229 S HN 0.890 nan 8.310 nan 0.000 0.456 230 T N 0.666 115.271 114.554 0.085 0.000 2.857 230 T HA 0.022 4.378 4.350 0.010 0.000 0.266 230 T C 1.757 176.477 174.700 0.033 0.000 1.048 230 T CA 0.945 63.120 62.100 0.126 0.000 1.139 230 T CB -0.584 68.409 68.868 0.207 0.000 0.874 230 T HN 0.192 nan 8.240 nan 0.000 0.455 231 L N 1.260 122.477 121.223 -0.010 0.000 2.013 231 L HA 0.002 4.348 4.340 0.010 0.000 0.212 231 L C 2.396 179.160 176.870 -0.178 0.000 1.073 231 L CA 1.484 56.087 54.840 -0.395 0.000 0.753 231 L CB -0.907 41.120 42.059 -0.055 0.000 0.890 231 L HN 0.344 nan 8.230 nan 0.000 0.432 232 I N -0.603 119.944 120.570 -0.039 0.000 2.118 232 I HA -0.382 3.794 4.170 0.010 0.000 0.241 232 I C 2.561 178.678 176.117 -0.000 0.000 1.070 232 I CA 1.506 62.803 61.300 -0.005 0.000 1.327 232 I CB -0.605 37.398 38.000 0.004 0.000 1.034 232 I HN 0.425 nan 8.210 nan 0.000 0.405 233 A N -0.436 122.400 122.820 0.026 0.000 1.940 233 A HA -0.309 4.017 4.320 0.010 0.000 0.219 233 A C 2.286 179.986 177.584 0.193 0.000 1.176 233 A CA 1.872 53.972 52.037 0.105 0.000 0.631 233 A CB -1.131 17.964 19.000 0.159 0.000 0.814 233 A HN 0.586 nan 8.150 nan 0.000 0.446 234 H N -0.192 118.834 119.070 -0.072 0.000 2.457 234 H HA -0.031 4.531 4.556 0.010 0.000 0.294 234 H C 1.821 177.073 175.328 -0.127 0.000 1.064 234 H CA 1.615 57.556 56.048 -0.179 0.000 1.330 234 H CB -0.018 29.403 29.762 -0.569 0.000 1.395 234 H HN 0.519 nan 8.280 nan 0.000 0.541 235 I N 0.641 121.150 120.570 -0.101 0.000 2.286 235 I HA -0.183 3.993 4.170 0.010 0.000 0.245 235 I C 3.013 179.084 176.117 -0.076 0.000 1.104 235 I CA 0.842 62.128 61.300 -0.024 0.000 1.397 235 I CB -0.423 37.618 38.000 0.068 0.000 1.072 235 I HN 0.202 nan 8.210 nan 0.000 0.417 236 A N 1.001 123.773 122.820 -0.080 0.000 1.908 236 A HA -0.211 4.115 4.320 0.010 0.000 0.218 236 A C 2.112 179.530 177.584 -0.278 0.000 1.181 236 A CA 1.720 53.651 52.037 -0.176 0.000 0.627 236 A CB -0.961 17.911 19.000 -0.214 0.000 0.818 236 A HN 0.339 nan 8.150 nan 0.000 0.445 237 F N -0.270 119.556 119.950 -0.207 0.000 2.128 237 F HA -0.094 4.438 4.527 0.009 0.000 0.295 237 F C 2.253 177.891 175.800 -0.269 0.000 1.100 237 F CA 1.505 59.365 58.000 -0.233 0.000 1.260 237 F CB -0.614 38.239 39.000 -0.246 0.000 1.009 237 F HN 0.333 nan 8.300 nan 0.000 0.476 238 N N 0.996 119.575 118.700 -0.202 0.000 2.060 238 N HA -0.232 4.514 4.740 0.010 0.000 0.195 238 N C 1.781 177.229 175.510 -0.103 0.000 1.028 238 N CA 1.792 54.721 53.050 -0.202 0.000 0.861 238 N CB -0.395 37.966 38.487 -0.210 0.000 1.029 238 N HN 0.279 nan 8.380 nan 0.000 0.428 239 I N -0.407 120.106 120.570 -0.096 0.000 2.252 239 I HA -0.217 3.959 4.170 0.010 0.000 0.245 239 I C 2.099 178.145 176.117 -0.117 0.000 1.102 239 I CA 0.566 61.811 61.300 -0.092 0.000 1.385 239 I CB -0.226 37.722 38.000 -0.086 0.000 1.064 239 I HN 0.289 nan 8.210 nan 0.000 0.414 240 L N 0.419 121.553 121.223 -0.149 0.000 2.012 240 L HA -0.199 4.147 4.340 0.010 0.000 0.210 240 L C 2.310 179.097 176.870 -0.138 0.000 1.073 240 L CA 1.941 56.684 54.840 -0.162 0.000 0.748 240 L CB -0.468 41.453 42.059 -0.230 0.000 0.891 240 L HN -0.013 nan 8.230 nan 0.000 0.431 241 V N -0.494 119.346 119.914 -0.124 0.000 2.283 241 V HA -0.246 3.880 4.120 0.010 0.000 0.243 241 V C 2.480 178.469 176.094 -0.175 0.000 1.039 241 V CA 1.745 63.963 62.300 -0.136 0.000 1.016 241 V CB -0.803 30.959 31.823 -0.102 0.000 0.650 241 V HN 0.558 nan 8.190 nan 0.000 0.449 242 E N -0.175 119.935 120.200 -0.150 0.000 2.324 242 E HA -0.281 4.075 4.350 0.010 0.000 0.205 242 E C 2.029 178.534 176.600 -0.158 0.000 1.031 242 E CA 1.883 58.193 56.400 -0.150 0.000 0.836 242 E CB -0.017 29.622 29.700 -0.102 0.000 0.742 242 E HN 0.674 nan 8.360 nan 0.000 0.491 243 T N 0.650 115.118 114.554 -0.143 0.000 2.755 243 T HA -0.031 4.325 4.350 0.010 0.000 0.251 243 T C 0.875 175.499 174.700 -0.127 0.000 1.044 243 T CA 0.742 62.769 62.100 -0.121 0.000 1.154 243 T CB -0.072 68.735 68.868 -0.100 0.000 0.866 243 T HN 0.191 nan 8.240 nan 0.000 0.416 244 N N 2.249 120.876 118.700 -0.121 0.000 2.926 244 N HA 0.207 4.953 4.740 0.010 0.000 0.284 244 N C -0.928 174.495 175.510 -0.144 0.000 1.303 244 N CA 0.218 53.217 53.050 -0.084 0.000 1.062 244 N CB -0.006 38.462 38.487 -0.033 0.000 1.389 244 N HN 0.173 nan 8.380 nan 0.000 0.538 245 L N 0.936 122.019 121.223 -0.233 0.000 2.795 245 L HA 0.304 4.650 4.340 0.010 0.000 0.260 245 L C -2.458 174.190 176.870 -0.370 0.000 0.935 245 L CA -1.503 53.080 54.840 -0.429 0.000 0.985 245 L CB 2.298 44.031 42.059 -0.544 0.000 1.433 245 L HN -0.029 nan 8.230 nan 0.000 0.447 246 P HA 0.136 nan 4.420 nan 0.000 0.271 246 P C -0.911 176.244 177.300 -0.241 0.000 1.244 246 P CA -0.426 62.527 63.100 -0.245 0.000 0.793 246 P CB 0.565 32.167 31.700 -0.164 0.000 0.984 247 K N 1.242 121.553 120.400 -0.149 0.000 2.111 247 K HA 0.134 4.460 4.320 0.010 0.000 0.249 247 K C 0.518 177.026 176.600 -0.154 0.000 1.157 247 K CA 0.137 56.337 56.287 -0.144 0.000 1.048 247 K CB -1.213 31.232 32.500 -0.092 0.000 1.498 247 K HN 0.523 nan 8.250 nan 0.000 0.344 248 T N -0.755 113.639 114.554 -0.267 0.000 2.940 248 T HA 0.146 4.502 4.350 0.010 0.000 0.309 248 T C -1.395 173.105 174.700 -0.334 0.000 1.056 248 T CA -1.086 60.758 62.100 -0.426 0.000 1.137 248 T CB 0.776 68.998 68.868 -1.078 0.000 0.976 248 T HN 0.164 nan 8.240 nan 0.000 0.547 249 P HA 0.140 nan 4.420 nan 0.000 0.236 249 P C -0.220 177.100 177.300 0.034 0.000 1.177 249 P CA 0.350 63.442 63.100 -0.014 0.000 0.773 249 P CB -0.234 31.531 31.700 0.108 0.000 0.878 250 Y N -2.317 118.019 120.300 0.060 0.000 2.654 250 Y HA 0.764 5.320 4.550 0.010 0.000 0.327 250 Y C 0.178 176.131 175.900 0.088 0.000 1.122 250 Y CA -2.397 55.743 58.100 0.066 0.000 1.227 250 Y CB 0.030 38.539 38.460 0.081 0.000 1.370 250 Y HN -0.363 nan 8.280 nan 0.000 0.528 251 M N 1.886 121.665 119.600 0.298 0.000 2.264 251 M HA 0.349 4.835 4.480 0.010 0.000 0.352 251 M C -0.309 176.283 176.300 0.487 0.000 1.173 251 M CA -0.150 55.304 55.300 0.256 0.000 1.075 251 M CB 1.310 34.057 32.600 0.245 0.000 1.621 251 M HN 0.868 nan 8.290 nan 0.000 0.457 252 T N 3.530 118.296 114.554 0.354 0.000 2.882 252 T HA 0.202 4.558 4.350 0.010 0.000 0.287 252 T C 0.738 175.671 174.700 0.388 0.000 0.992 252 T CA -0.258 62.117 62.100 0.458 0.000 1.076 252 T CB 0.369 69.383 68.868 0.245 0.000 0.961 252 T HN 0.675 nan 8.240 nan 0.000 0.490 253 Y N 3.609 124.031 120.300 0.202 0.000 2.081 253 Y HA -0.150 4.406 4.550 0.010 0.000 0.280 253 Y C 2.668 178.473 175.900 -0.158 0.000 1.163 253 Y CA 2.673 60.433 58.100 -0.568 0.000 1.135 253 Y CB -0.713 37.536 38.460 -0.351 0.000 0.970 253 Y HN 0.720 nan 8.280 nan 0.000 0.498 254 T N -0.728 113.832 114.554 0.011 0.000 3.023 254 T HA 0.017 4.372 4.350 0.010 0.000 0.266 254 T C 1.824 176.503 174.700 -0.035 0.000 1.093 254 T CA 1.085 63.157 62.100 -0.047 0.000 1.129 254 T CB -0.825 68.202 68.868 0.264 0.000 0.899 254 T HN 0.558 nan 8.240 nan 0.000 0.491 255 G N -0.124 108.688 108.800 0.020 0.000 2.551 255 G HA2 0.243 4.209 3.960 0.010 0.000 0.216 255 G HA3 0.243 4.209 3.960 0.010 0.000 0.216 255 G C 1.660 176.625 174.900 0.109 0.000 1.137 255 G CA 0.709 45.837 45.100 0.047 0.000 0.798 255 G HN 0.560 nan 8.290 nan 0.000 0.536 256 A N 1.725 124.580 122.820 0.059 0.000 1.840 256 A HA 0.090 4.416 4.320 0.010 0.000 0.214 256 A C 2.379 180.033 177.584 0.117 0.000 1.198 256 A CA 1.284 53.407 52.037 0.143 0.000 0.608 256 A CB -0.513 18.561 19.000 0.122 0.000 0.839 256 A HN 0.597 nan 8.150 nan 0.000 0.443 257 I N -1.959 118.546 120.570 -0.108 0.000 2.264 257 I HA -0.184 3.992 4.170 0.010 0.000 0.248 257 I C 2.195 178.344 176.117 0.053 0.000 1.111 257 I CA 1.989 63.243 61.300 -0.076 0.000 1.382 257 I CB -0.334 37.519 38.000 -0.244 0.000 1.060 257 I HN 0.318 nan 8.210 nan 0.000 0.418 258 I N 0.053 120.667 120.570 0.073 0.000 2.546 258 I HA -0.222 3.954 4.170 0.010 0.000 0.255 258 I C 2.268 178.527 176.117 0.237 0.000 1.163 258 I CA 1.055 62.441 61.300 0.143 0.000 1.457 258 I CB -0.020 38.003 38.000 0.038 0.000 1.092 258 I HN 0.339 nan 8.210 nan 0.000 0.434 259 F N 0.589 120.634 119.950 0.158 0.000 2.262 259 F HA -0.093 4.440 4.527 0.010 0.000 0.292 259 F C 2.230 178.207 175.800 0.296 0.000 1.081 259 F CA 1.177 59.355 58.000 0.297 0.000 1.355 259 F CB -0.264 38.872 39.000 0.228 0.000 1.069 259 F HN -0.064 nan 8.300 nan 0.000 0.506 260 M N 0.331 120.008 119.600 0.130 0.000 2.149 260 M HA -0.206 4.280 4.480 0.010 0.000 0.261 260 M C 1.903 178.300 176.300 0.162 0.000 1.064 260 M CA 1.726 57.085 55.300 0.098 0.000 1.102 260 M CB -0.460 32.272 32.600 0.220 0.000 1.369 260 M HN 0.191 nan 8.290 nan 0.000 0.408 261 I N 0.019 120.631 120.570 0.071 0.000 2.335 261 I HA -0.308 3.868 4.170 0.010 0.000 0.251 261 I C 2.140 178.242 176.117 -0.026 0.000 1.129 261 I CA 1.518 62.763 61.300 -0.091 0.000 1.402 261 I CB -1.740 35.993 38.000 -0.445 0.000 1.069 261 I HN 0.299 nan 8.210 nan 0.000 0.424 262 Y N 0.631 120.916 120.300 -0.025 0.000 2.256 262 Y HA -0.213 4.343 4.550 0.009 0.000 0.288 262 Y C 2.349 178.296 175.900 0.079 0.000 1.155 262 Y CA 1.060 59.162 58.100 0.004 0.000 1.203 262 Y CB -0.530 37.881 38.460 -0.082 0.000 0.980 262 Y HN 0.074 nan 8.280 nan 0.000 0.530 263 L N -1.945 119.382 121.223 0.173 0.000 2.044 263 L HA -0.153 4.193 4.340 0.010 0.000 0.205 263 L C 2.039 179.029 176.870 0.201 0.000 1.075 263 L CA 1.462 56.384 54.840 0.136 0.000 0.747 263 L CB -1.494 40.570 42.059 0.009 0.000 0.903 263 L HN 0.074 nan 8.230 nan 0.000 0.435 264 F N -1.865 118.128 119.950 0.072 0.000 2.307 264 F HA -0.232 4.300 4.527 0.009 0.000 0.301 264 F C 2.071 177.908 175.800 0.063 0.000 1.076 264 F CA 1.117 59.126 58.000 0.016 0.000 1.383 264 F CB -0.696 38.273 39.000 -0.052 0.000 1.055 264 F HN 0.083 nan 8.300 nan 0.000 0.526 265 Y N -2.908 117.532 120.300 0.235 0.000 2.490 265 Y HA -0.071 4.485 4.550 0.009 0.000 0.285 265 Y C 2.083 178.136 175.900 0.255 0.000 1.117 265 Y CA 0.488 58.703 58.100 0.192 0.000 1.262 265 Y CB -0.351 38.180 38.460 0.118 0.000 1.043 265 Y HN 0.040 nan 8.280 nan 0.000 0.553 266 F N -0.197 119.904 119.950 0.251 0.000 2.147 266 F HA -0.097 4.437 4.527 0.011 0.000 0.291 266 F C 2.388 178.288 175.800 0.166 0.000 1.093 266 F CA 1.273 59.377 58.000 0.173 0.000 1.263 266 F CB -0.725 38.340 39.000 0.108 0.000 1.036 266 F HN -0.132 nan 8.300 nan 0.000 0.481 267 V N -0.359 119.676 119.914 0.202 0.000 2.490 267 V HA -0.107 4.019 4.120 0.010 0.000 0.250 267 V C 2.346 178.662 176.094 0.370 0.000 1.061 267 V CA 1.513 63.903 62.300 0.149 0.000 1.064 267 V CB -1.943 29.895 31.823 0.025 0.000 0.670 267 V HN 0.347 nan 8.190 nan 0.000 0.461 268 A N 0.572 123.708 122.820 0.527 0.000 1.873 268 A HA -0.143 4.183 4.320 0.010 0.000 0.218 268 A C 2.449 180.208 177.584 0.291 0.000 1.193 268 A CA 2.617 55.024 52.037 0.616 0.000 0.629 268 A CB -1.129 18.154 19.000 0.471 0.000 0.826 268 A HN 0.467 nan 8.150 nan 0.000 0.447 269 V N 0.557 120.562 119.914 0.151 0.000 2.255 269 V HA -0.268 3.858 4.120 0.010 0.000 0.247 269 V C 2.475 178.573 176.094 0.007 0.000 1.051 269 V CA 1.885 64.213 62.300 0.046 0.000 1.018 269 V CB -0.655 31.152 31.823 -0.028 0.000 0.641 269 V HN 0.529 nan 8.190 nan 0.000 0.445 270 I N -0.055 120.448 120.570 -0.112 0.000 2.091 270 I HA -0.305 3.870 4.170 0.010 0.000 0.240 270 I C 2.599 178.741 176.117 0.041 0.000 1.046 270 I CA 2.039 63.282 61.300 -0.096 0.000 1.306 270 I CB -1.325 36.604 38.000 -0.118 0.000 1.018 270 I HN 0.497 nan 8.210 nan 0.000 0.404 271 E N 1.150 121.420 120.200 0.118 0.000 2.013 271 E HA -0.220 4.136 4.350 0.010 0.000 0.202 271 E C 2.277 178.961 176.600 0.141 0.000 1.018 271 E CA 2.821 59.294 56.400 0.122 0.000 0.834 271 E CB -0.336 29.445 29.700 0.135 0.000 0.770 271 E HN 0.382 nan 8.360 nan 0.000 0.459 272 V N -0.515 119.514 119.914 0.192 0.000 2.453 272 V HA -0.217 3.909 4.120 0.010 0.000 0.252 272 V C 2.303 178.570 176.094 0.289 0.000 1.068 272 V CA 2.498 64.932 62.300 0.223 0.000 1.070 272 V CB -1.417 30.518 31.823 0.186 0.000 0.664 272 V HN 0.134 nan 8.190 nan 0.000 0.461 273 T N -0.220 114.484 114.554 0.251 0.000 2.915 273 T HA -0.025 4.331 4.350 0.010 0.000 0.269 273 T C 1.863 176.652 174.700 0.149 0.000 1.071 273 T CA 1.631 63.878 62.100 0.245 0.000 1.132 273 T CB 0.060 69.019 68.868 0.152 0.000 0.878 273 T HN 0.391 nan 8.240 nan 0.000 0.479 274 V N 1.184 121.173 119.914 0.125 0.000 2.426 274 V HA -0.002 4.124 4.120 0.010 0.000 0.242 274 V C 2.385 178.547 176.094 0.114 0.000 1.036 274 V CA 1.031 63.396 62.300 0.109 0.000 1.044 274 V CB -0.329 31.533 31.823 0.065 0.000 0.688 274 V HN 0.421 nan 8.190 nan 0.000 0.462 275 Q N -0.775 119.087 119.800 0.105 0.000 2.615 275 Q HA -0.260 4.086 4.340 0.010 0.000 0.220 275 Q C 1.603 177.675 176.000 0.119 0.000 0.981 275 Q CA 1.540 57.393 55.803 0.083 0.000 0.939 275 Q CB -0.054 28.733 28.738 0.083 0.000 0.982 275 Q HN 0.855 nan 8.270 nan 0.000 0.550 276 H N -1.663 117.407 119.070 0.000 0.000 2.408 276 H HA 0.007 4.567 4.556 0.006 0.000 0.271 276 H C 0.995 176.285 175.328 -0.063 0.000 0.957 276 H CA 0.443 56.439 56.048 -0.087 0.000 1.170 276 H CB -0.312 29.262 29.762 -0.315 0.000 1.458 276 H HN 0.268 nan 8.280 nan 0.000 0.491 277 Y N 0.702 120.939 120.300 -0.105 0.000 2.569 277 Y HA -0.081 4.476 4.550 0.011 0.000 0.293 277 Y C 1.338 177.161 175.900 -0.128 0.000 1.144 277 Y CA 1.019 59.039 58.100 -0.133 0.000 1.321 277 Y CB 0.142 38.568 38.460 -0.056 0.000 0.982 277 Y HN 0.236 nan 8.280 nan 0.000 0.558 278 L N -0.665 120.506 121.223 -0.088 0.000 2.286 278 L HA -0.050 4.296 4.340 0.010 0.000 0.203 278 L C 2.347 179.119 176.870 -0.163 0.000 1.068 278 L CA 0.656 55.425 54.840 -0.118 0.000 0.811 278 L CB -0.512 41.523 42.059 -0.039 0.000 0.989 278 L HN 0.014 nan 8.230 nan 0.000 0.467 279 K N 1.200 121.504 120.400 -0.160 0.000 2.097 279 K HA -0.139 4.187 4.320 0.010 0.000 0.206 279 K C 1.824 178.298 176.600 -0.210 0.000 1.049 279 K CA 1.835 58.031 56.287 -0.152 0.000 0.933 279 K CB 0.127 32.562 32.500 -0.107 0.000 0.717 279 K HN 0.300 nan 8.250 nan 0.000 0.442 280 V N -1.540 118.176 119.914 -0.331 0.000 3.406 280 V HA 0.089 4.215 4.120 0.010 0.000 0.263 280 V C 0.907 176.824 176.094 -0.296 0.000 1.172 280 V CA 0.754 62.860 62.300 -0.323 0.000 1.140 280 V CB 0.025 31.588 31.823 -0.433 0.000 0.784 280 V HN 0.116 nan 8.190 nan 0.000 0.467 281 E N 1.275 121.279 120.200 -0.327 0.000 2.351 281 E HA 0.233 4.589 4.350 0.010 0.000 0.236 281 E C 0.700 177.190 176.600 -0.184 0.000 1.341 281 E CA 0.140 56.361 56.400 -0.298 0.000 1.579 281 E CB -0.129 29.344 29.700 -0.378 0.000 1.393 281 E HN 0.669 nan 8.360 nan 0.000 0.438 282 S N 0.924 116.532 115.700 -0.152 0.000 3.311 282 S HA -0.255 4.221 4.470 0.010 0.000 0.373 282 S C 0.745 175.290 174.600 -0.092 0.000 0.945 282 S CA 0.936 59.073 58.200 -0.106 0.000 1.238 282 S CB -0.845 62.303 63.200 -0.087 0.000 0.893 282 S HN 0.513 nan 8.310 nan 0.000 0.478 283 Q N -0.954 118.786 119.800 -0.099 0.000 2.144 283 Q HA 0.189 4.535 4.340 0.010 0.000 0.305 283 Q C -2.213 173.746 176.000 -0.069 0.000 0.876 283 Q CA -1.338 54.418 55.803 -0.077 0.000 1.130 283 Q CB 0.585 29.276 28.738 -0.079 0.000 1.267 283 Q HN 0.242 nan 8.270 nan 0.000 0.433 284 P HA -0.092 nan 4.420 nan 0.000 0.234 284 P C 0.739 178.010 177.300 -0.049 0.000 1.162 284 P CA 1.017 64.083 63.100 -0.057 0.000 0.759 284 P CB 0.170 31.840 31.700 -0.051 0.000 0.813 285 A N 0.026 122.817 122.820 -0.047 0.000 1.855 285 A HA -0.193 4.132 4.320 0.010 0.000 0.215 285 A C 2.408 179.964 177.584 -0.046 0.000 1.191 285 A CA 1.699 53.710 52.037 -0.043 0.000 0.613 285 A CB -0.902 18.075 19.000 -0.039 0.000 0.829 285 A HN 0.036 nan 8.150 nan 0.000 0.442 286 R N -0.491 119.981 120.500 -0.046 0.000 2.093 286 R HA 0.121 4.467 4.340 0.010 0.000 0.224 286 R C 2.263 178.534 176.300 -0.050 0.000 1.101 286 R CA 1.442 57.515 56.100 -0.044 0.000 0.979 286 R CB -0.589 29.689 30.300 -0.036 0.000 0.877 286 R HN 0.423 nan 8.270 nan 0.000 0.441 287 A N 0.465 123.256 122.820 -0.049 0.000 1.851 287 A HA -0.115 4.211 4.320 0.010 0.000 0.216 287 A C 2.171 179.720 177.584 -0.059 0.000 1.195 287 A CA 1.866 53.876 52.037 -0.045 0.000 0.622 287 A CB -1.152 17.823 19.000 -0.042 0.000 0.831 287 A HN 0.433 nan 8.150 nan 0.000 0.444 288 A N -1.076 121.706 122.820 -0.062 0.000 2.255 288 A HA 0.210 4.536 4.320 0.010 0.000 0.206 288 A C 2.080 179.602 177.584 -0.103 0.000 1.193 288 A CA 1.432 53.420 52.037 -0.081 0.000 0.794 288 A CB -0.571 18.390 19.000 -0.066 0.000 0.794 288 A HN 0.515 nan 8.150 nan 0.000 0.481 289 S N -0.597 115.047 115.700 -0.093 0.000 2.404 289 S HA 0.033 4.509 4.470 0.010 0.000 0.223 289 S C 1.840 176.361 174.600 -0.130 0.000 1.040 289 S CA 0.702 58.841 58.200 -0.101 0.000 0.957 289 S CB -0.333 62.822 63.200 -0.075 0.000 0.826 289 S HN 0.522 nan 8.310 nan 0.000 0.491 290 I N 1.443 121.941 120.570 -0.121 0.000 2.127 290 I HA -0.196 3.980 4.170 0.010 0.000 0.241 290 I C 2.397 178.365 176.117 -0.249 0.000 1.075 290 I CA 1.664 62.874 61.300 -0.150 0.000 1.334 290 I CB -0.638 37.301 38.000 -0.102 0.000 1.040 290 I HN 0.349 nan 8.210 nan 0.000 0.405 291 T N 0.221 114.634 114.554 -0.235 0.000 2.759 291 T HA -0.188 4.168 4.350 0.010 0.000 0.269 291 T C 2.051 176.486 174.700 -0.440 0.000 1.042 291 T CA 0.939 62.842 62.100 -0.328 0.000 1.140 291 T CB -0.242 68.514 68.868 -0.186 0.000 0.864 291 T HN 0.172 nan 8.240 nan 0.000 0.455 292 R N 1.024 121.325 120.500 -0.332 0.000 2.096 292 R HA 0.104 4.450 4.340 0.010 0.000 0.235 292 R C 2.613 178.707 176.300 -0.343 0.000 1.127 292 R CA 1.432 57.331 56.100 -0.335 0.000 0.968 292 R CB -0.928 29.242 30.300 -0.216 0.000 0.861 292 R HN 0.466 nan 8.270 nan 0.000 0.440 293 A N -0.060 122.576 122.820 -0.307 0.000 1.873 293 A HA -0.102 4.224 4.320 0.010 0.000 0.215 293 A C 2.354 179.712 177.584 -0.378 0.000 1.186 293 A CA 1.725 53.603 52.037 -0.266 0.000 0.616 293 A CB -0.614 18.270 19.000 -0.193 0.000 0.823 293 A HN 0.309 nan 8.150 nan 0.000 0.442 294 S N 0.344 115.672 115.700 -0.620 0.000 2.372 294 S HA -0.256 4.220 4.470 0.010 0.000 0.227 294 S C 1.890 175.916 174.600 -0.957 0.000 1.044 294 S CA 1.839 59.388 58.200 -1.085 0.000 1.050 294 S CB -0.514 61.380 63.200 -2.177 0.000 0.901 294 S HN 0.785 nan 8.310 nan 0.000 0.447 295 R N 0.377 120.388 120.500 -0.814 0.000 2.377 295 R HA 0.080 4.426 4.340 0.010 0.000 0.207 295 R C 1.107 177.298 176.300 -0.182 0.000 1.075 295 R CA 0.837 56.648 56.100 -0.481 0.000 1.035 295 R CB -0.262 29.412 30.300 -1.043 0.000 0.857 295 R HN 0.359 nan 8.270 nan 0.000 0.475 296 I N -0.148 120.301 120.570 -0.203 0.000 4.033 296 I HA 0.167 4.343 4.170 0.010 0.000 0.296 296 I C 2.206 178.298 176.117 -0.041 0.000 1.210 296 I CA 0.633 61.883 61.300 -0.083 0.000 1.341 296 I CB -0.676 37.281 38.000 -0.071 0.000 1.369 296 I HN 0.180 nan 8.210 nan 0.000 0.453 297 A N 1.455 124.249 122.820 -0.043 0.000 1.835 297 A HA -0.197 4.128 4.320 0.010 0.000 0.215 297 A C 2.243 179.930 177.584 0.173 0.000 1.199 297 A CA 1.545 53.619 52.037 0.061 0.000 0.615 297 A CB -1.227 17.819 19.000 0.077 0.000 0.838 297 A HN 0.258 nan 8.150 nan 0.000 0.444 298 F N 0.358 120.224 119.950 -0.140 0.000 2.032 298 F HA -0.221 4.313 4.527 0.011 0.000 0.297 298 F C -0.063 175.718 175.800 -0.031 0.000 1.125 298 F CA 2.225 60.193 58.000 -0.053 0.000 1.202 298 F CB -1.440 37.452 39.000 -0.181 0.000 0.958 298 F HN 0.202 nan 8.300 nan 0.000 0.491 299 P HA -0.155 nan 4.420 nan 0.000 0.216 299 P C 1.768 179.193 177.300 0.209 0.000 1.153 299 P CA 1.497 64.598 63.100 0.002 0.000 0.858 299 P CB -0.105 31.540 31.700 -0.093 0.000 0.789 300 V N -0.241 119.758 119.914 0.142 0.000 2.223 300 V HA -0.206 3.919 4.120 0.010 0.000 0.244 300 V C 2.472 178.686 176.094 0.201 0.000 1.045 300 V CA 2.002 64.386 62.300 0.140 0.000 1.000 300 V CB -1.399 30.474 31.823 0.083 0.000 0.635 300 V HN -0.069 nan 8.190 nan 0.000 0.445 301 V N -0.475 119.576 119.914 0.229 0.000 2.568 301 V HA -0.270 3.855 4.120 0.010 0.000 0.253 301 V C 2.059 178.423 176.094 0.449 0.000 1.072 301 V CA 2.198 64.653 62.300 0.259 0.000 1.084 301 V CB -0.957 30.967 31.823 0.168 0.000 0.676 301 V HN 0.522 nan 8.190 nan 0.000 0.469 302 F N 1.220 121.415 119.950 0.409 0.000 2.009 302 F HA -0.122 4.411 4.527 0.011 0.000 0.293 302 F C 2.182 178.058 175.800 0.127 0.000 1.156 302 F CA 1.926 60.048 58.000 0.204 0.000 1.168 302 F CB -0.716 38.309 39.000 0.042 0.000 0.981 302 F HN 0.138 nan 8.300 nan 0.000 0.475 303 L N 0.602 121.897 121.223 0.120 0.000 2.051 303 L HA -0.228 4.117 4.340 0.010 0.000 0.214 303 L C 2.133 178.981 176.870 -0.036 0.000 1.076 303 L CA 2.035 56.868 54.840 -0.011 0.000 0.758 303 L CB -1.461 40.674 42.059 0.127 0.000 0.890 303 L HN 0.371 nan 8.230 nan 0.000 0.433 304 L N 0.240 121.490 121.223 0.045 0.000 1.989 304 L HA -0.165 4.181 4.340 0.010 0.000 0.211 304 L C 2.608 179.494 176.870 0.028 0.000 1.071 304 L CA 2.303 57.170 54.840 0.045 0.000 0.749 304 L CB -1.098 41.008 42.059 0.079 0.000 0.890 304 L HN 0.400 nan 8.230 nan 0.000 0.431 305 A N -1.179 121.665 122.820 0.040 0.000 2.019 305 A HA -0.203 4.123 4.320 0.010 0.000 0.219 305 A C 2.040 179.613 177.584 -0.018 0.000 1.164 305 A CA 1.866 53.935 52.037 0.053 0.000 0.644 305 A CB -0.766 18.327 19.000 0.155 0.000 0.805 305 A HN 0.587 nan 8.150 nan 0.000 0.449 306 N N -0.099 118.503 118.700 -0.164 0.000 2.216 306 N HA -0.007 4.739 4.740 0.010 0.000 0.183 306 N C 1.458 176.969 175.510 0.002 0.000 1.017 306 N CA 1.212 54.171 53.050 -0.151 0.000 0.861 306 N CB -0.356 37.933 38.487 -0.330 0.000 0.986 306 N HN 0.526 nan 8.380 nan 0.000 0.428 307 I N 0.613 121.185 120.570 0.004 0.000 2.208 307 I HA -0.246 3.929 4.170 0.010 0.000 0.245 307 I C 1.526 177.723 176.117 0.133 0.000 1.097 307 I CA 0.695 62.029 61.300 0.056 0.000 1.363 307 I CB -0.248 37.766 38.000 0.024 0.000 1.051 307 I HN 0.123 nan 8.210 nan 0.000 0.413 308 I N -0.008 120.632 120.570 0.116 0.000 2.142 308 I HA -0.268 3.908 4.170 0.010 0.000 0.240 308 I C 2.537 178.830 176.117 0.293 0.000 1.078 308 I CA 1.647 63.052 61.300 0.175 0.000 1.343 308 I CB -1.319 36.759 38.000 0.130 0.000 1.046 308 I HN 0.229 nan 8.210 nan 0.000 0.405 309 L N 1.244 122.619 121.223 0.252 0.000 1.994 309 L HA -0.093 4.252 4.340 0.010 0.000 0.208 309 L C 2.681 179.853 176.870 0.504 0.000 1.071 309 L CA 2.176 57.226 54.840 0.351 0.000 0.745 309 L CB -0.987 41.206 42.059 0.224 0.000 0.892 309 L HN 0.224 nan 8.230 nan 0.000 0.431 310 A N -0.970 122.090 122.820 0.399 0.000 1.892 310 A HA -0.329 3.997 4.320 0.010 0.000 0.218 310 A C 2.324 180.147 177.584 0.398 0.000 1.188 310 A CA 2.158 54.427 52.037 0.387 0.000 0.631 310 A CB -1.301 17.762 19.000 0.106 0.000 0.822 310 A HN 0.539 nan 8.150 nan 0.000 0.447 311 F N 0.134 120.215 119.950 0.220 0.000 2.126 311 F HA -0.177 4.356 4.527 0.010 0.000 0.299 311 F C 1.812 177.792 175.800 0.300 0.000 1.096 311 F CA 1.798 59.926 58.000 0.213 0.000 1.255 311 F CB -0.346 38.737 39.000 0.140 0.000 0.997 311 F HN 0.192 nan 8.300 nan 0.000 0.479 312 L N -0.462 120.981 121.223 0.366 0.000 2.081 312 L HA -0.238 4.108 4.340 0.010 0.000 0.212 312 L C 1.796 178.744 176.870 0.129 0.000 1.080 312 L CA 1.911 56.881 54.840 0.217 0.000 0.754 312 L CB -1.044 41.217 42.059 0.337 0.000 0.893 312 L HN 0.190 nan 8.230 nan 0.000 0.433 313 F N -2.199 117.874 119.950 0.206 0.000 2.204 313 F HA 0.013 4.546 4.527 0.010 0.000 0.276 313 F C 2.050 177.865 175.800 0.025 0.000 1.085 313 F CA 1.246 59.352 58.000 0.177 0.000 1.160 313 F CB -0.882 38.328 39.000 0.350 0.000 1.091 313 F HN -0.102 nan 8.300 nan 0.000 0.522 314 F N 0.214 120.222 119.950 0.097 0.000 2.128 314 F HA 0.084 4.617 4.527 0.010 0.000 0.295 314 F C 2.617 178.341 175.800 -0.127 0.000 1.100 314 F CA 1.028 58.995 58.000 -0.056 0.000 1.260 314 F CB -1.697 37.217 39.000 -0.144 0.000 1.009 314 F HN 0.003 nan 8.300 nan 0.000 0.476 315 G N -1.296 107.507 108.800 0.005 0.000 2.559 315 G HA2 -0.125 3.841 3.960 0.010 0.000 0.216 315 G HA3 -0.125 3.841 3.960 0.010 0.000 0.216 315 G C 0.253 174.877 174.900 -0.461 0.000 1.126 315 G CA 0.333 45.264 45.100 -0.281 0.000 0.778 315 G HN 0.278 nan 8.290 nan 0.000 0.543 316 F N 0.000 119.649 119.950 -0.501 0.000 2.286 316 F HA 0.000 4.533 4.527 0.010 0.000 0.279 316 F CA 0.000 57.788 58.000 -0.354 0.000 1.383 316 F CB 0.000 38.780 39.000 -0.366 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574