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_E 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 0.000 177.231 177.300 -0.115 0.000 1.155 7 P CA 0.000 63.157 63.100 0.094 0.000 0.800 7 P CB 0.000 31.763 31.700 0.105 0.000 0.726 8 P HA 0.147 nan 4.420 nan 0.000 0.270 8 P C -2.341 174.451 177.300 -0.848 0.000 1.223 8 P CA -1.042 61.261 63.100 -1.328 0.000 0.785 8 P CB -0.353 30.930 31.700 -0.695 0.000 0.923 9 P HA 0.222 nan 4.420 nan 0.000 0.276 9 P C -0.019 177.093 177.300 -0.313 0.000 1.253 9 P CA 0.030 62.866 63.100 -0.440 0.000 0.766 9 P CB 0.386 31.892 31.700 -0.324 0.000 0.845 10 I N 2.871 123.323 120.570 -0.196 0.000 2.494 10 I HA 0.177 4.354 4.170 0.011 0.000 0.289 10 I C 1.209 177.263 176.117 -0.105 0.000 1.106 10 I CA -0.104 61.112 61.300 -0.140 0.000 1.369 10 I CB 0.292 38.233 38.000 -0.098 0.000 1.410 10 I HN 0.381 nan 8.210 nan 0.000 0.523 11 A N 5.854 128.614 122.820 -0.100 0.000 2.378 11 A HA 0.443 4.769 4.320 0.011 0.000 0.293 11 A C 0.523 178.077 177.584 -0.050 0.000 1.250 11 A CA -0.469 51.526 52.037 -0.069 0.000 0.915 11 A CB 0.637 19.598 19.000 -0.066 0.000 1.402 11 A HN 0.731 nan 8.150 nan 0.000 0.502 12 D N -1.284 119.094 120.400 -0.036 0.000 2.479 12 D HA 0.194 4.841 4.640 0.011 0.000 0.221 12 D C -0.176 176.109 176.300 -0.024 0.000 1.104 12 D CA 0.364 54.347 54.000 -0.028 0.000 0.849 12 D CB 0.856 41.642 40.800 -0.022 0.000 1.072 12 D HN 0.449 nan 8.370 nan 0.000 0.502 13 E N 0.099 120.285 120.200 -0.023 0.000 2.394 13 E HA 0.347 4.703 4.350 0.011 0.000 0.266 13 E C -2.660 173.930 176.600 -0.017 0.000 1.065 13 E CA -1.621 54.768 56.400 -0.018 0.000 0.885 13 E CB 0.357 30.050 29.700 -0.012 0.000 1.659 13 E HN -0.255 nan 8.360 nan 0.000 0.462 14 P HA 0.012 nan 4.420 nan 0.000 0.261 14 P C -0.350 176.954 177.300 0.007 0.000 1.183 14 P CA -0.045 63.053 63.100 -0.003 0.000 0.761 14 P CB 0.051 31.752 31.700 0.001 0.000 0.785 15 L N 4.573 125.801 121.223 0.009 0.000 2.313 15 L HA 0.239 4.586 4.340 0.011 0.000 0.282 15 L C -0.045 176.862 176.870 0.063 0.000 1.092 15 L CA 0.644 55.506 54.840 0.036 0.000 0.831 15 L CB 0.127 42.199 42.059 0.023 0.000 1.159 15 L HN 0.215 nan 8.230 nan 0.000 0.442 16 T N 5.494 120.099 114.554 0.084 0.000 2.728 16 T HA 0.412 4.769 4.350 0.011 0.000 0.296 16 T C -0.301 174.486 174.700 0.146 0.000 0.940 16 T CA -0.285 61.870 62.100 0.091 0.000 1.013 16 T CB 0.378 69.291 68.868 0.075 0.000 0.912 16 T HN 0.423 nan 8.240 nan 0.000 0.484 17 V N 6.040 126.027 119.914 0.122 0.000 2.407 17 V HA 0.336 4.462 4.120 0.011 0.000 0.278 17 V C 0.429 176.609 176.094 0.143 0.000 1.037 17 V CA -1.063 61.329 62.300 0.153 0.000 0.900 17 V CB 1.052 32.901 31.823 0.042 0.000 0.983 17 V HN 0.755 nan 8.190 nan 0.000 0.459 18 N N 3.480 122.293 118.700 0.188 0.000 2.426 18 N HA 0.368 5.114 4.740 0.011 0.000 0.257 18 N C 0.142 175.756 175.510 0.174 0.000 1.002 18 N CA -0.168 52.976 53.050 0.157 0.000 0.942 18 N CB 2.040 40.612 38.487 0.142 0.000 1.112 18 N HN 0.839 nan 8.380 nan 0.000 0.499 19 T N -1.148 113.507 114.554 0.169 0.000 2.936 19 T HA 0.837 5.193 4.350 0.011 0.000 0.282 19 T C 0.473 175.329 174.700 0.260 0.000 1.003 19 T CA -1.006 61.218 62.100 0.206 0.000 1.005 19 T CB 2.114 71.117 68.868 0.226 0.000 1.097 19 T HN 0.452 nan 8.240 nan 0.000 0.532 20 G N 0.468 109.438 108.800 0.283 0.000 2.289 20 G HA2 0.461 4.428 3.960 0.011 0.000 0.315 20 G HA3 0.461 4.428 3.960 0.011 0.000 0.315 20 G C -1.311 173.779 174.900 0.316 0.000 1.587 20 G CA -0.943 44.356 45.100 0.333 0.000 0.949 20 G HN 0.856 nan 8.290 nan 0.000 0.626 21 I N 2.313 123.088 120.570 0.342 0.000 2.330 21 I HA 0.275 4.452 4.170 0.011 0.000 0.289 21 I C -0.808 175.620 176.117 0.519 0.000 1.001 21 I CA -0.917 60.612 61.300 0.382 0.000 1.193 21 I CB 1.682 39.805 38.000 0.206 0.000 1.345 21 I HN 0.570 nan 8.210 nan 0.000 0.461 22 Y N 7.639 128.155 120.300 0.361 0.000 2.595 22 Y HA 0.421 4.977 4.550 0.011 0.000 0.336 22 Y C -0.030 175.914 175.900 0.074 0.000 0.996 22 Y CA -0.651 57.614 58.100 0.275 0.000 1.260 22 Y CB 0.525 39.198 38.460 0.355 0.000 1.108 22 Y HN 0.407 nan 8.280 nan 0.000 0.509 23 L N 7.644 128.681 121.223 -0.310 0.000 2.660 23 L HA -0.107 4.240 4.340 0.011 0.000 0.272 23 L C 0.744 177.381 176.870 -0.388 0.000 1.194 23 L CA 0.832 55.423 54.840 -0.415 0.000 0.945 23 L CB 0.288 42.008 42.059 -0.565 0.000 1.212 23 L HN 0.799 nan 8.230 nan 0.000 0.490 24 I N 1.102 121.522 120.570 -0.250 0.000 3.445 24 I HA 0.134 4.310 4.170 0.011 0.000 0.288 24 I C 0.466 176.520 176.117 -0.105 0.000 1.198 24 I CA 0.394 61.602 61.300 -0.154 0.000 1.417 24 I CB 0.495 38.377 38.000 -0.197 0.000 1.205 24 I HN 0.535 nan 8.210 nan 0.000 0.448 25 E N -0.341 119.797 120.200 -0.103 0.000 2.321 25 E HA 0.471 4.827 4.350 0.011 0.000 0.278 25 E C -1.806 174.809 176.600 0.025 0.000 0.902 25 E CA -0.308 56.117 56.400 0.042 0.000 0.758 25 E CB 2.220 32.010 29.700 0.149 0.000 1.213 25 E HN -0.021 nan 8.360 nan 0.000 0.426 26 C N 3.718 123.089 119.300 0.117 0.000 2.634 26 C HA 0.952 5.419 4.460 0.011 0.000 0.313 26 C C -1.488 173.609 174.990 0.179 0.000 1.198 26 C CA -0.460 58.553 59.018 -0.009 0.000 1.605 26 C CB 0.024 27.748 27.740 -0.026 0.000 2.196 26 C HN 0.762 nan 8.230 nan 0.000 0.486 27 Y N -1.221 119.095 120.300 0.027 0.000 2.932 27 Y HA 0.477 5.033 4.550 0.011 0.000 0.384 27 Y C 0.095 176.013 175.900 0.030 0.000 1.193 27 Y CA -0.628 57.471 58.100 -0.002 0.000 1.161 27 Y CB -0.193 38.251 38.460 -0.026 0.000 1.500 27 Y HN 0.556 nan 8.280 nan 0.000 0.463 28 S N 0.417 116.255 115.700 0.230 0.000 3.628 28 S HA -0.229 4.248 4.470 0.011 0.000 0.373 28 S C -0.458 174.211 174.600 0.116 0.000 0.968 28 S CA 0.836 59.136 58.200 0.166 0.000 1.215 28 S CB -1.245 62.084 63.200 0.217 0.000 0.912 28 S HN 0.814 nan 8.310 nan 0.000 0.495 29 L N 1.769 123.058 121.223 0.110 0.000 2.385 29 L HA 0.322 4.668 4.340 0.011 0.000 0.281 29 L C 0.175 177.145 176.870 0.167 0.000 1.106 29 L CA -0.083 54.817 54.840 0.099 0.000 0.856 29 L CB 0.536 42.535 42.059 -0.100 0.000 1.186 29 L HN 0.193 nan 8.230 nan 0.000 0.453 30 D N 2.845 123.346 120.400 0.168 0.000 2.443 30 D HA 0.150 4.797 4.640 0.011 0.000 0.221 30 D C 0.617 177.053 176.300 0.226 0.000 1.097 30 D CA -0.272 53.833 54.000 0.174 0.000 0.865 30 D CB 1.153 42.030 40.800 0.128 0.000 1.034 30 D HN 0.611 nan 8.370 nan 0.000 0.511 31 D N 2.039 122.617 120.400 0.297 0.000 2.149 31 D HA -0.172 4.474 4.640 0.011 0.000 0.198 31 D C 1.674 178.139 176.300 0.275 0.000 0.990 31 D CA 0.913 55.167 54.000 0.422 0.000 0.839 31 D CB 0.382 41.480 40.800 0.498 0.000 0.948 31 D HN 0.255 nan 8.370 nan 0.000 0.460 32 K N 0.459 120.941 120.400 0.137 0.000 2.009 32 K HA -0.037 4.289 4.320 0.011 0.000 0.210 32 K C 1.802 178.457 176.600 0.092 0.000 1.049 32 K CA 1.283 57.603 56.287 0.055 0.000 0.929 32 K CB -0.361 32.156 32.500 0.028 0.000 0.714 32 K HN 0.165 nan 8.250 nan 0.000 0.440 33 A N 0.587 123.477 122.820 0.115 0.000 2.345 33 A HA 0.053 4.380 4.320 0.011 0.000 0.225 33 A C -0.150 177.518 177.584 0.139 0.000 1.243 33 A CA 0.028 52.127 52.037 0.105 0.000 0.875 33 A CB 0.098 19.144 19.000 0.077 0.000 0.929 33 A HN 0.330 nan 8.150 nan 0.000 0.502 34 E N 0.206 120.524 120.200 0.197 0.000 2.637 34 E HA -0.193 4.164 4.350 0.011 0.000 0.265 34 E C 0.426 177.140 176.600 0.190 0.000 1.073 34 E CA 1.205 57.733 56.400 0.213 0.000 0.778 34 E CB -2.573 27.248 29.700 0.202 0.000 1.362 34 E HN 0.879 nan 8.360 nan 0.000 0.413 35 T N -2.106 112.558 114.554 0.184 0.000 2.718 35 T HA 0.845 5.202 4.350 0.011 0.000 0.267 35 T C -0.191 174.694 174.700 0.309 0.000 0.957 35 T CA -0.354 61.861 62.100 0.192 0.000 1.025 35 T CB 2.198 71.110 68.868 0.072 0.000 1.355 35 T HN 0.445 nan 8.240 nan 0.000 0.572 36 F N -2.275 117.635 119.950 -0.066 0.000 2.765 36 F HA 0.755 5.288 4.527 0.011 0.000 0.313 36 F C -2.008 173.673 175.800 -0.199 0.000 1.136 36 F CA -1.421 56.498 58.000 -0.135 0.000 0.952 36 F CB 0.597 39.487 39.000 -0.184 0.000 1.268 36 F HN 0.617 nan 8.300 nan 0.000 0.441 37 K N 1.895 122.066 120.400 -0.382 0.000 2.138 37 K HA 0.827 5.153 4.320 0.011 0.000 0.263 37 K C -1.293 174.794 176.600 -0.855 0.000 0.965 37 K CA -0.886 54.996 56.287 -0.674 0.000 0.868 37 K CB 2.021 34.097 32.500 -0.707 0.000 1.083 37 K HN 0.771 nan 8.250 nan 0.000 0.443 38 V N 2.172 121.672 119.914 -0.689 0.000 3.007 38 V HA 0.627 4.754 4.120 0.011 0.000 0.311 38 V C -1.884 173.947 176.094 -0.438 0.000 1.120 38 V CA -0.643 61.355 62.300 -0.502 0.000 0.980 38 V CB 2.373 34.018 31.823 -0.295 0.000 1.033 38 V HN 0.874 nan 8.190 nan 0.000 0.429 39 N N 3.805 122.283 118.700 -0.370 0.000 2.519 39 N HA 0.842 5.589 4.740 0.011 0.000 0.286 39 N C -0.878 174.330 175.510 -0.504 0.000 1.079 39 N CA 0.446 53.240 53.050 -0.427 0.000 0.878 39 N CB 1.892 40.284 38.487 -0.159 0.000 1.375 39 N HN 1.128 nan 8.380 nan 0.000 0.514 40 A N 1.825 124.150 122.820 -0.825 0.000 2.504 40 A HA 0.760 5.087 4.320 0.011 0.000 0.285 40 A C -1.434 175.983 177.584 -0.278 0.000 1.261 40 A CA -0.517 51.219 52.037 -0.501 0.000 0.741 40 A CB 0.540 19.366 19.000 -0.290 0.000 1.327 40 A HN 0.386 nan 8.150 nan 0.000 0.441 41 F N -0.368 119.689 119.950 0.178 0.000 2.379 41 F HA 0.587 5.121 4.527 0.011 0.000 0.332 41 F C 0.029 176.113 175.800 0.474 0.000 1.096 41 F CA -0.803 57.370 58.000 0.290 0.000 1.105 41 F CB 1.624 40.765 39.000 0.236 0.000 1.189 41 F HN 0.283 nan 8.300 nan 0.000 0.515 42 L N 2.684 124.306 121.223 0.664 0.000 2.316 42 L HA 0.415 4.761 4.340 0.011 0.000 0.280 42 L C -0.402 176.668 176.870 0.332 0.000 1.006 42 L CA -0.203 54.903 54.840 0.443 0.000 0.836 42 L CB 1.053 43.311 42.059 0.333 0.000 1.221 42 L HN 0.464 nan 8.230 nan 0.000 0.418 43 S N 6.139 122.008 115.700 0.282 0.000 2.438 43 S HA 0.758 5.234 4.470 0.011 0.000 0.293 43 S C -0.735 174.026 174.600 0.269 0.000 1.141 43 S CA -0.495 57.843 58.200 0.231 0.000 1.080 43 S CB 0.081 63.390 63.200 0.182 0.000 0.978 43 S HN 0.593 nan 8.310 nan 0.000 0.479 44 L N 4.002 125.440 121.223 0.358 0.000 2.386 44 L HA 0.646 4.992 4.340 0.011 0.000 0.271 44 L C -0.759 176.378 176.870 0.445 0.000 0.993 44 L CA -0.614 54.459 54.840 0.387 0.000 0.819 44 L CB 2.488 44.774 42.059 0.378 0.000 1.294 44 L HN 0.613 nan 8.230 nan 0.000 0.414 45 S N 1.671 117.629 115.700 0.430 0.000 2.614 45 S HA 0.683 5.160 4.470 0.011 0.000 0.275 45 S C -1.626 173.232 174.600 0.429 0.000 1.161 45 S CA -0.820 57.565 58.200 0.309 0.000 0.969 45 S CB 1.363 64.648 63.200 0.143 0.000 1.059 45 S HN 0.658 nan 8.310 nan 0.000 0.482 46 W N 1.531 122.875 121.300 0.074 0.000 3.296 46 W HA 0.643 5.309 4.660 0.011 0.000 0.314 46 W C -1.382 175.167 176.519 0.051 0.000 1.238 46 W CA -1.132 56.257 57.345 0.074 0.000 1.193 46 W CB 0.828 30.363 29.460 0.126 0.000 1.383 46 W HN 0.645 nan 8.180 nan 0.000 0.545 47 K N 2.747 123.202 120.400 0.092 0.000 2.273 47 K HA 0.240 4.566 4.320 0.011 0.000 0.287 47 K C -0.950 175.667 176.600 0.028 0.000 1.089 47 K CA -0.257 56.009 56.287 -0.035 0.000 0.909 47 K CB 1.244 33.734 32.500 -0.017 0.000 1.123 47 K HN 0.434 nan 8.250 nan 0.000 0.473 48 D N 4.350 124.709 120.400 -0.068 0.000 2.427 48 D HA 0.169 4.815 4.640 0.011 0.000 0.226 48 D C 0.517 176.777 176.300 -0.066 0.000 1.076 48 D CA -0.602 53.400 54.000 0.003 0.000 0.849 48 D CB 1.009 41.863 40.800 0.090 0.000 1.052 48 D HN 0.595 nan 8.370 nan 0.000 0.515 49 R N 2.499 122.967 120.500 -0.054 0.000 2.115 49 R HA -0.027 4.319 4.340 0.011 0.000 0.230 49 R C 1.697 177.963 176.300 -0.056 0.000 1.111 49 R CA 0.695 56.758 56.100 -0.062 0.000 0.976 49 R CB 0.161 30.432 30.300 -0.047 0.000 0.870 49 R HN 0.364 nan 8.270 nan 0.000 0.445 50 R N 0.515 120.988 120.500 -0.045 0.000 2.249 50 R HA -0.054 4.293 4.340 0.011 0.000 0.230 50 R C 1.468 177.753 176.300 -0.025 0.000 1.121 50 R CA 0.694 56.778 56.100 -0.028 0.000 0.997 50 R CB -0.122 30.163 30.300 -0.024 0.000 0.867 50 R HN 0.108 nan 8.270 nan 0.000 0.465 51 L N 0.487 121.673 121.223 -0.062 0.000 2.592 51 L HA 0.241 4.588 4.340 0.011 0.000 0.227 51 L C 0.749 177.544 176.870 -0.126 0.000 1.127 51 L CA 0.108 54.900 54.840 -0.080 0.000 0.884 51 L CB -0.875 41.093 42.059 -0.151 0.000 1.065 51 L HN 0.059 nan 8.230 nan 0.000 0.457 52 A N 0.758 123.503 122.820 -0.126 0.000 2.483 52 A HA 0.288 4.614 4.320 0.011 0.000 0.238 52 A C 0.076 177.665 177.584 0.009 0.000 1.070 52 A CA 0.187 52.121 52.037 -0.172 0.000 0.770 52 A CB -0.160 18.783 19.000 -0.094 0.000 1.008 52 A HN 0.324 nan 8.150 nan 0.000 0.497 53 F N 0.040 120.004 119.950 0.024 0.000 2.470 53 F HA 0.356 4.890 4.527 0.011 0.000 0.383 53 F C -0.428 175.383 175.800 0.019 0.000 1.510 53 F CA -1.999 56.019 58.000 0.030 0.000 1.085 53 F CB -1.656 37.376 39.000 0.053 0.000 1.466 53 F HN 0.622 nan 8.300 nan 0.000 0.517 54 D N 0.254 120.853 120.400 0.332 0.000 3.441 54 D HA -0.218 4.428 4.640 0.011 0.000 0.205 54 D C -2.007 174.384 176.300 0.152 0.000 1.131 54 D CA 0.394 54.507 54.000 0.187 0.000 1.030 54 D CB -0.491 40.371 40.800 0.103 0.000 0.783 54 D HN 0.281 nan 8.370 nan 0.000 0.389 55 P HA -0.270 nan 4.420 nan 0.000 0.212 55 P C 1.680 178.982 177.300 0.002 0.000 1.174 55 P CA 1.183 64.340 63.100 0.096 0.000 0.934 55 P CB 0.098 31.857 31.700 0.098 0.000 0.791 56 V N 0.103 120.026 119.914 0.014 0.000 2.515 56 V HA -0.170 3.957 4.120 0.011 0.000 0.250 56 V C 2.569 178.651 176.094 -0.019 0.000 1.058 56 V CA 1.584 63.881 62.300 -0.006 0.000 1.064 56 V CB -1.099 30.726 31.823 0.004 0.000 0.675 56 V HN 0.066 nan 8.190 nan 0.000 0.461 57 R N 0.163 120.657 120.500 -0.010 0.000 2.115 57 R HA 0.024 4.370 4.340 0.011 0.000 0.230 57 R C 1.290 177.563 176.300 -0.044 0.000 1.111 57 R CA 0.871 56.962 56.100 -0.015 0.000 0.976 57 R CB -0.349 29.954 30.300 0.005 0.000 0.870 57 R HN 0.506 nan 8.270 nan 0.000 0.445 58 S N -1.161 114.489 115.700 -0.084 0.000 2.788 58 S HA 0.521 4.997 4.470 0.011 0.000 0.291 58 S C 0.945 175.447 174.600 -0.163 0.000 1.061 58 S CA -0.370 57.745 58.200 -0.140 0.000 0.923 58 S CB 1.053 64.117 63.200 -0.226 0.000 1.339 58 S HN 0.278 nan 8.310 nan 0.000 0.591 59 G N 0.744 109.416 108.800 -0.213 0.000 2.611 59 G HA2 0.205 4.172 3.960 0.011 0.000 0.147 59 G HA3 0.205 4.172 3.960 0.011 0.000 0.147 59 G C 0.692 175.486 174.900 -0.176 0.000 1.798 59 G CA 0.753 45.746 45.100 -0.179 0.000 0.973 59 G HN 0.782 nan 8.290 nan 0.000 0.416 60 V N -2.116 117.692 119.914 -0.177 0.000 3.700 60 V HA 0.458 4.584 4.120 0.011 0.000 0.277 60 V C 1.883 177.923 176.094 -0.091 0.000 1.067 60 V CA 0.005 62.240 62.300 -0.109 0.000 0.897 60 V CB 0.274 32.056 31.823 -0.068 0.000 1.231 60 V HN 0.596 nan 8.190 nan 0.000 0.425 61 R N 0.130 120.628 120.500 -0.002 0.000 2.097 61 R HA 0.016 4.362 4.340 0.011 0.000 0.236 61 R C 0.703 177.139 176.300 0.226 0.000 1.135 61 R CA 2.052 58.204 56.100 0.086 0.000 0.934 61 R CB -0.608 29.730 30.300 0.064 0.000 0.846 61 R HN 0.844 nan 8.270 nan 0.000 0.431 62 V N -1.262 118.756 119.914 0.174 0.000 2.960 62 V HA 0.589 4.715 4.120 0.011 0.000 0.315 62 V C -0.913 175.292 176.094 0.185 0.000 1.087 62 V CA -1.313 61.169 62.300 0.303 0.000 0.982 62 V CB 2.051 33.969 31.823 0.159 0.000 1.039 62 V HN -0.040 nan 8.190 nan 0.000 0.437 63 K N 2.276 122.879 120.400 0.338 0.000 2.413 63 K HA 0.619 4.945 4.320 0.011 0.000 0.257 63 K C -0.229 176.385 176.600 0.023 0.000 0.946 63 K CA 0.103 56.447 56.287 0.095 0.000 0.823 63 K CB 1.293 33.847 32.500 0.089 0.000 1.109 63 K HN 1.163 nan 8.250 nan 0.000 0.427 64 T N 1.369 115.861 114.554 -0.103 0.000 2.889 64 T HA 0.452 4.809 4.350 0.011 0.000 0.291 64 T C -0.283 174.286 174.700 -0.218 0.000 0.995 64 T CA -0.264 61.807 62.100 -0.048 0.000 1.092 64 T CB 0.326 69.179 68.868 -0.025 0.000 0.954 64 T HN 0.375 nan 8.240 nan 0.000 0.506 65 Y N -0.301 120.038 120.300 0.065 0.000 2.630 65 Y HA 0.625 5.181 4.550 0.011 0.000 0.337 65 Y C 0.391 176.334 175.900 0.072 0.000 1.051 65 Y CA -1.447 56.698 58.100 0.074 0.000 1.121 65 Y CB 1.487 40.005 38.460 0.097 0.000 1.299 65 Y HN 0.607 nan 8.280 nan 0.000 0.498 66 E N 1.926 122.277 120.200 0.252 0.000 2.249 66 E HA 0.312 4.668 4.350 0.011 0.000 0.280 66 E C -1.970 174.750 176.600 0.199 0.000 1.016 66 E CA -2.387 54.118 56.400 0.175 0.000 0.830 66 E CB 1.119 30.894 29.700 0.125 0.000 1.081 66 E HN 0.185 nan 8.360 nan 0.000 0.395 67 P HA -0.259 nan 4.420 nan 0.000 0.219 67 P C 0.371 177.748 177.300 0.129 0.000 1.149 67 P CA 1.279 64.488 63.100 0.181 0.000 0.835 67 P CB 0.286 32.087 31.700 0.168 0.000 0.778 68 E N -0.149 120.120 120.200 0.115 0.000 2.012 68 E HA -0.190 4.166 4.350 0.011 0.000 0.197 68 E C 2.159 178.818 176.600 0.097 0.000 1.007 68 E CA 1.730 58.184 56.400 0.090 0.000 0.816 68 E CB -1.539 28.212 29.700 0.085 0.000 0.762 68 E HN 0.195 nan 8.360 nan 0.000 0.451 69 A N 2.399 125.296 122.820 0.128 0.000 1.859 69 A HA -0.153 4.173 4.320 0.011 0.000 0.217 69 A C 1.376 179.003 177.584 0.072 0.000 1.198 69 A CA 1.019 53.128 52.037 0.120 0.000 0.629 69 A CB -0.728 18.395 19.000 0.204 0.000 0.830 69 A HN 0.176 nan 8.150 nan 0.000 0.446 70 I N -1.784 118.805 120.570 0.032 0.000 2.754 70 I HA 0.002 4.179 4.170 0.011 0.000 0.285 70 I C 0.327 176.553 176.117 0.182 0.000 1.166 70 I CA -0.990 60.341 61.300 0.051 0.000 1.417 70 I CB -0.520 37.500 38.000 0.034 0.000 1.382 70 I HN 0.595 nan 8.210 nan 0.000 0.588 71 W N 7.111 128.452 121.300 0.068 0.000 2.266 71 W HA 0.488 5.154 4.660 0.011 0.000 0.317 71 W C -0.801 175.770 176.519 0.086 0.000 1.310 71 W CA -0.134 57.242 57.345 0.052 0.000 1.207 71 W CB 0.472 29.952 29.460 0.033 0.000 1.199 71 W HN 0.280 nan 8.180 nan 0.000 0.544 72 I N 8.307 128.354 120.570 -0.871 0.000 2.582 72 I HA 0.269 4.446 4.170 0.011 0.000 0.292 72 I C -1.946 173.161 176.117 -1.684 0.000 1.066 72 I CA -2.463 58.170 61.300 -1.112 0.000 1.053 72 I CB 1.993 39.674 38.000 -0.532 0.000 1.241 72 I HN 0.265 nan 8.210 nan 0.000 0.421 73 P HA 0.130 nan 4.420 nan 0.000 0.271 73 P C -0.907 175.966 177.300 -0.711 0.000 1.216 73 P CA -0.220 62.180 63.100 -1.165 0.000 0.776 73 P CB 0.466 31.654 31.700 -0.853 0.000 0.881 74 E N 2.060 121.979 120.200 -0.469 0.000 2.070 74 E HA 0.179 4.535 4.350 0.011 0.000 0.282 74 E C -0.340 176.131 176.600 -0.214 0.000 1.104 74 E CA -0.140 56.083 56.400 -0.295 0.000 0.876 74 E CB 0.101 29.681 29.700 -0.200 0.000 1.055 74 E HN 0.263 nan 8.360 nan 0.000 0.401 75 I N 4.996 125.448 120.570 -0.196 0.000 2.347 75 I HA 0.204 4.381 4.170 0.011 0.000 0.283 75 I C 0.216 176.315 176.117 -0.031 0.000 1.058 75 I CA -0.339 60.886 61.300 -0.124 0.000 1.202 75 I CB 0.316 38.233 38.000 -0.137 0.000 1.386 75 I HN 0.326 nan 8.210 nan 0.000 0.475 76 R N 4.329 124.821 120.500 -0.014 0.000 2.459 76 R HA 0.488 4.835 4.340 0.011 0.000 0.281 76 R C -0.792 175.579 176.300 0.118 0.000 1.050 76 R CA -0.570 55.569 56.100 0.065 0.000 1.055 76 R CB 0.954 31.266 30.300 0.020 0.000 1.045 76 R HN 0.112 nan 8.270 nan 0.000 0.495 77 F N 0.852 120.758 119.950 -0.073 0.000 2.396 77 F HA 0.079 4.613 4.527 0.011 0.000 0.343 77 F C 1.426 177.232 175.800 0.009 0.000 1.104 77 F CA -0.562 57.416 58.000 -0.037 0.000 1.161 77 F CB 1.151 40.109 39.000 -0.070 0.000 1.146 77 F HN 0.243 nan 8.300 nan 0.000 0.522 78 V N 1.641 121.663 119.914 0.181 0.000 2.300 78 V HA -0.183 3.943 4.120 0.011 0.000 0.241 78 V C 1.342 177.524 176.094 0.146 0.000 1.034 78 V CA 1.345 63.718 62.300 0.122 0.000 1.021 78 V CB -0.467 31.398 31.823 0.069 0.000 0.662 78 V HN 0.791 nan 8.190 nan 0.000 0.458 79 N N 1.192 120.042 118.700 0.249 0.000 3.052 79 N HA 0.128 4.875 4.740 0.011 0.000 0.302 79 N C -0.725 174.876 175.510 0.153 0.000 1.332 79 N CA 0.134 53.311 53.050 0.212 0.000 1.129 79 N CB 0.403 39.087 38.487 0.329 0.000 1.436 79 N HN 0.311 nan 8.380 nan 0.000 0.536 80 V N 0.504 120.485 119.914 0.113 0.000 2.555 80 V HA 0.174 4.300 4.120 0.011 0.000 0.302 80 V C 1.289 177.392 176.094 0.015 0.000 1.038 80 V CA -0.798 61.529 62.300 0.046 0.000 0.887 80 V CB 2.186 34.027 31.823 0.031 0.000 0.991 80 V HN 0.227 nan 8.190 nan 0.000 0.434 81 E N 2.404 122.597 120.200 -0.012 0.000 2.033 81 E HA -0.149 4.208 4.350 0.011 0.000 0.199 81 E C 0.325 176.917 176.600 -0.014 0.000 1.011 81 E CA 1.454 57.847 56.400 -0.011 0.000 0.815 81 E CB 0.114 29.802 29.700 -0.022 0.000 0.755 81 E HN 0.692 nan 8.360 nan 0.000 0.451 82 N N -0.827 117.856 118.700 -0.028 0.000 3.100 82 N HA 0.418 5.165 4.740 0.011 0.000 0.344 82 N C -0.767 174.719 175.510 -0.040 0.000 1.413 82 N CA -0.393 52.639 53.050 -0.029 0.000 0.752 82 N CB 1.008 39.477 38.487 -0.031 0.000 1.519 82 N HN -0.011 nan 8.380 nan 0.000 0.620 83 A N 0.820 123.616 122.820 -0.041 0.000 2.354 83 A HA 0.278 4.605 4.320 0.011 0.000 0.269 83 A C 0.410 177.945 177.584 -0.083 0.000 1.109 83 A CA -0.447 51.557 52.037 -0.055 0.000 0.800 83 A CB 0.130 19.108 19.000 -0.036 0.000 1.045 83 A HN 0.542 nan 8.150 nan 0.000 0.489 84 R N 2.829 123.242 120.500 -0.144 0.000 2.316 84 R HA 0.098 4.444 4.340 0.011 0.000 0.314 84 R C -1.580 174.689 176.300 -0.052 0.000 1.069 84 R CA -0.277 55.733 56.100 -0.149 0.000 0.959 84 R CB 0.062 30.160 30.300 -0.335 0.000 0.987 84 R HN 0.547 nan 8.270 nan 0.000 0.446 85 D N 2.921 123.307 120.400 -0.023 0.000 2.346 85 D HA 0.197 4.844 4.640 0.011 0.000 0.267 85 D C -0.237 176.088 176.300 0.041 0.000 1.320 85 D CA 0.402 54.404 54.000 0.004 0.000 0.951 85 D CB 0.850 41.647 40.800 -0.006 0.000 1.079 85 D HN 0.636 nan 8.370 nan 0.000 0.509 86 A N 2.916 125.774 122.820 0.064 0.000 2.374 86 A HA 0.538 4.865 4.320 0.011 0.000 0.317 86 A C -0.627 177.013 177.584 0.093 0.000 1.094 86 A CA -0.873 51.233 52.037 0.115 0.000 0.765 86 A CB 1.571 20.669 19.000 0.162 0.000 1.268 86 A HN 0.233 nan 8.150 nan 0.000 0.438 87 D N 0.671 121.130 120.400 0.098 0.000 2.350 87 D HA 0.467 5.113 4.640 0.011 0.000 0.245 87 D C -0.656 175.691 176.300 0.078 0.000 1.036 87 D CA -0.210 53.836 54.000 0.076 0.000 0.848 87 D CB 1.950 42.785 40.800 0.057 0.000 1.307 87 D HN 0.167 nan 8.370 nan 0.000 0.469 88 V N 2.367 122.312 119.914 0.051 0.000 2.408 88 V HA 0.058 4.184 4.120 0.011 0.000 0.267 88 V C 1.382 177.457 176.094 -0.032 0.000 1.047 88 V CA -0.317 61.972 62.300 -0.018 0.000 0.937 88 V CB 1.408 33.234 31.823 0.004 0.000 0.999 88 V HN 0.423 nan 8.190 nan 0.000 0.472 89 V N 3.086 122.959 119.914 -0.067 0.000 2.535 89 V HA 0.089 4.216 4.120 0.011 0.000 0.246 89 V C 0.460 176.509 176.094 -0.075 0.000 1.045 89 V CA 1.565 63.842 62.300 -0.038 0.000 1.058 89 V CB 0.045 31.859 31.823 -0.015 0.000 0.689 89 V HN 1.035 nan 8.190 nan 0.000 0.461 90 D N -1.763 118.553 120.400 -0.139 0.000 2.747 90 D HA 0.327 4.973 4.640 0.011 0.000 0.218 90 D C -1.615 174.628 176.300 -0.094 0.000 1.230 90 D CA -0.370 53.574 54.000 -0.093 0.000 0.774 90 D CB 1.248 41.996 40.800 -0.086 0.000 1.667 90 D HN 0.012 nan 8.370 nan 0.000 0.499 91 I N 1.400 121.977 120.570 0.012 0.000 2.406 91 I HA 0.503 4.679 4.170 0.011 0.000 0.290 91 I C -0.040 176.137 176.117 0.101 0.000 0.999 91 I CA -0.360 60.995 61.300 0.091 0.000 1.124 91 I CB 2.140 40.269 38.000 0.214 0.000 1.289 91 I HN 0.159 nan 8.210 nan 0.000 0.441 92 S N 4.629 120.367 115.700 0.065 0.000 2.664 92 S HA 0.405 4.881 4.470 0.011 0.000 0.262 92 S C -0.397 174.231 174.600 0.048 0.000 1.229 92 S CA -0.548 57.693 58.200 0.069 0.000 1.151 92 S CB 1.072 64.288 63.200 0.027 0.000 1.054 92 S HN 0.302 nan 8.310 nan 0.000 0.483 93 V N 3.345 123.337 119.914 0.131 0.000 2.439 93 V HA 0.208 4.334 4.120 0.011 0.000 0.271 93 V C 1.006 177.066 176.094 -0.057 0.000 1.040 93 V CA -0.055 62.257 62.300 0.020 0.000 1.002 93 V CB 1.102 33.007 31.823 0.136 0.000 1.000 93 V HN 0.794 nan 8.190 nan 0.000 0.477 94 S N 6.375 121.967 115.700 -0.180 0.000 2.589 94 S HA 0.205 4.682 4.470 0.011 0.000 0.265 94 S C -1.206 173.058 174.600 -0.560 0.000 1.342 94 S CA -0.911 57.165 58.200 -0.207 0.000 1.005 94 S CB 1.079 64.185 63.200 -0.157 0.000 0.909 94 S HN 0.622 nan 8.310 nan 0.000 0.555 95 P HA -0.100 nan 4.420 nan 0.000 0.215 95 P C 0.973 178.006 177.300 -0.445 0.000 1.157 95 P CA 1.118 63.816 63.100 -0.670 0.000 0.863 95 P CB -0.129 31.561 31.700 -0.017 0.000 0.787 96 D N -1.567 118.688 120.400 -0.242 0.000 2.263 96 D HA -0.089 4.557 4.640 0.011 0.000 0.208 96 D C 1.489 177.672 176.300 -0.195 0.000 0.971 96 D CA 1.629 55.530 54.000 -0.165 0.000 0.867 96 D CB -0.665 40.073 40.800 -0.104 0.000 0.929 96 D HN 0.337 nan 8.370 nan 0.000 0.492 97 G N -0.437 108.197 108.800 -0.277 0.000 2.260 97 G HA2 -0.209 3.757 3.960 0.011 0.000 0.179 97 G HA3 -0.209 3.757 3.960 0.011 0.000 0.179 97 G C 0.331 175.069 174.900 -0.271 0.000 1.002 97 G CA 0.050 44.995 45.100 -0.258 0.000 0.677 97 G HN 0.348 nan 8.290 nan 0.000 0.486 98 T N 2.170 116.581 114.554 -0.239 0.000 2.792 98 T HA 0.415 4.771 4.350 0.011 0.000 0.286 98 T C 0.692 175.195 174.700 -0.328 0.000 0.970 98 T CA 0.516 62.471 62.100 -0.243 0.000 1.187 98 T CB 1.221 70.001 68.868 -0.148 0.000 0.915 98 T HN 0.538 nan 8.240 nan 0.000 0.529 99 V N 5.172 124.757 119.914 -0.548 0.000 2.539 99 V HA 0.352 4.478 4.120 0.011 0.000 0.292 99 V C 0.230 176.079 176.094 -0.409 0.000 1.045 99 V CA -0.805 61.113 62.300 -0.636 0.000 0.945 99 V CB 1.641 32.668 31.823 -1.326 0.000 0.993 99 V HN 0.670 nan 8.190 nan 0.000 0.464 100 Q N 3.252 122.937 119.800 -0.190 0.000 2.607 100 Q HA 0.313 4.660 4.340 0.011 0.000 0.247 100 Q C -1.199 174.838 176.000 0.062 0.000 1.033 100 Q CA -0.345 55.435 55.803 -0.038 0.000 0.769 100 Q CB 1.742 30.460 28.738 -0.033 0.000 1.169 100 Q HN 0.815 nan 8.270 nan 0.000 0.508 101 Y N 2.493 122.825 120.300 0.053 0.000 2.299 101 Y HA 0.464 5.020 4.550 0.011 0.000 0.326 101 Y C -1.084 174.876 175.900 0.100 0.000 1.164 101 Y CA -0.708 57.479 58.100 0.145 0.000 1.234 101 Y CB 0.775 39.451 38.460 0.359 0.000 1.219 101 Y HN 0.498 nan 8.280 nan 0.000 0.497 102 L N 6.567 127.457 121.223 -0.555 0.000 2.562 102 L HA 0.400 4.747 4.340 0.011 0.000 0.266 102 L C -1.594 175.013 176.870 -0.439 0.000 0.949 102 L CA -0.274 54.342 54.840 -0.374 0.000 0.879 102 L CB 1.774 43.650 42.059 -0.306 0.000 1.278 102 L HN 0.809 nan 8.230 nan 0.000 0.404 103 E N 3.907 124.031 120.200 -0.127 0.000 2.392 103 E HA 0.569 4.925 4.350 0.011 0.000 0.269 103 E C -1.280 175.560 176.600 0.399 0.000 0.924 103 E CA -1.165 55.282 56.400 0.077 0.000 0.784 103 E CB 2.120 31.913 29.700 0.155 0.000 1.292 103 E HN 0.543 nan 8.360 nan 0.000 0.447 104 R N 2.437 123.145 120.500 0.347 0.000 2.352 104 R HA 0.251 4.597 4.340 0.011 0.000 0.304 104 R C -1.118 175.285 176.300 0.171 0.000 1.104 104 R CA -0.571 55.699 56.100 0.283 0.000 0.991 104 R CB 0.301 30.681 30.300 0.132 0.000 1.140 104 R HN 0.525 nan 8.270 nan 0.000 0.540 105 F N 0.694 120.666 119.950 0.037 0.000 2.375 105 F HA 0.686 5.219 4.527 0.011 0.000 0.317 105 F C -0.245 175.501 175.800 -0.090 0.000 1.124 105 F CA -1.223 56.749 58.000 -0.046 0.000 1.050 105 F CB 1.248 40.182 39.000 -0.110 0.000 1.314 105 F HN 0.189 nan 8.300 nan 0.000 0.511 106 S N 0.782 116.416 115.700 -0.109 0.000 2.536 106 S HA 0.697 5.174 4.470 0.011 0.000 0.246 106 S C -1.180 173.358 174.600 -0.102 0.000 1.077 106 S CA -0.086 57.995 58.200 -0.198 0.000 1.091 106 S CB -0.030 63.106 63.200 -0.106 0.000 1.148 106 S HN 1.238 nan 8.310 nan 0.000 0.447 107 A N 3.548 126.282 122.820 -0.143 0.000 2.479 107 A HA 0.907 5.233 4.320 0.011 0.000 0.296 107 A C -0.627 176.816 177.584 -0.235 0.000 1.121 107 A CA -1.085 50.861 52.037 -0.152 0.000 0.743 107 A CB 1.299 20.189 19.000 -0.183 0.000 1.323 107 A HN 0.834 nan 8.150 nan 0.000 0.415 108 R N 0.866 121.237 120.500 -0.215 0.000 2.229 108 R HA 0.617 4.964 4.340 0.011 0.000 0.332 108 R C -1.127 174.991 176.300 -0.303 0.000 0.989 108 R CA -0.423 55.497 56.100 -0.300 0.000 0.842 108 R CB 0.688 30.872 30.300 -0.193 0.000 1.119 108 R HN 0.337 nan 8.270 nan 0.000 0.456 109 V N 3.518 123.104 119.914 -0.547 0.000 2.904 109 V HA 0.299 4.426 4.120 0.011 0.000 0.305 109 V C -0.197 175.781 176.094 -0.194 0.000 1.067 109 V CA -1.045 61.028 62.300 -0.379 0.000 1.044 109 V CB 1.268 32.781 31.823 -0.516 0.000 1.050 109 V HN 0.671 nan 8.190 nan 0.000 0.475 110 L N 3.356 124.601 121.223 0.036 0.000 2.401 110 L HA 0.661 5.007 4.340 0.011 0.000 0.263 110 L C -0.191 176.807 176.870 0.214 0.000 1.004 110 L CA 0.071 54.985 54.840 0.123 0.000 0.881 110 L CB 1.024 43.135 42.059 0.086 0.000 1.219 110 L HN 0.842 nan 8.230 nan 0.000 0.441 111 S N 6.462 122.331 115.700 0.281 0.000 2.521 111 S HA 0.849 5.325 4.470 0.011 0.000 0.295 111 S C -2.808 171.902 174.600 0.184 0.000 1.098 111 S CA -1.224 57.134 58.200 0.262 0.000 0.999 111 S CB 1.865 65.255 63.200 0.316 0.000 1.034 111 S HN 0.493 nan 8.310 nan 0.000 0.483 112 P HA 0.241 nan 4.420 nan 0.000 0.270 112 P C -0.977 176.350 177.300 0.046 0.000 1.221 112 P CA -0.245 62.926 63.100 0.120 0.000 0.788 112 P CB 0.295 32.062 31.700 0.112 0.000 0.904 113 L N 0.526 121.745 121.223 -0.008 0.000 2.422 113 L HA 0.396 4.742 4.340 0.011 0.000 0.264 113 L C -0.094 176.563 176.870 -0.354 0.000 0.984 113 L CA -0.769 53.922 54.840 -0.248 0.000 0.819 113 L CB 2.104 43.907 42.059 -0.426 0.000 1.330 113 L HN 0.212 nan 8.230 nan 0.000 0.410 114 D N 1.592 121.809 120.400 -0.305 0.000 2.428 114 D HA 0.281 4.927 4.640 0.011 0.000 0.221 114 D C -0.188 176.043 176.300 -0.116 0.000 1.123 114 D CA -0.204 53.699 54.000 -0.162 0.000 0.869 114 D CB 0.583 41.305 40.800 -0.129 0.000 1.032 114 D HN 0.245 nan 8.370 nan 0.000 0.506 115 F N 2.651 122.860 119.950 0.431 0.000 2.696 115 F HA 0.233 4.767 4.527 0.011 0.000 0.296 115 F C 2.060 178.182 175.800 0.537 0.000 1.181 115 F CA -0.502 57.788 58.000 0.482 0.000 1.411 115 F CB 0.066 39.319 39.000 0.422 0.000 1.014 115 F HN 0.220 nan 8.300 nan 0.000 0.512 116 R N 1.490 122.266 120.500 0.460 0.000 2.073 116 R HA -0.020 4.326 4.340 0.011 0.000 0.234 116 R C 1.192 177.775 176.300 0.471 0.000 1.134 116 R CA 1.556 57.892 56.100 0.394 0.000 0.952 116 R CB -0.092 30.233 30.300 0.042 0.000 0.850 116 R HN 0.194 nan 8.270 nan 0.000 0.433 117 R N -0.381 120.259 120.500 0.234 0.000 2.831 117 R HA 0.063 4.410 4.340 0.011 0.000 0.337 117 R C 0.426 176.882 176.300 0.260 0.000 1.200 117 R CA -0.143 56.000 56.100 0.072 0.000 1.088 117 R CB -0.116 29.863 30.300 -0.535 0.000 1.397 117 R HN 0.233 nan 8.270 nan 0.000 0.581 118 Y N 3.112 123.604 120.300 0.320 0.000 1.980 118 Y HA -0.323 4.233 4.550 0.010 0.000 0.249 118 Y C -1.018 174.968 175.900 0.142 0.000 1.215 118 Y CA 2.387 60.676 58.100 0.315 0.000 1.075 118 Y CB -1.318 37.364 38.460 0.369 0.000 0.894 118 Y HN 0.081 nan 8.280 nan 0.000 0.503 119 P HA -0.152 nan 4.420 nan 0.000 0.216 119 P C -0.506 176.118 177.300 -1.127 0.000 1.150 119 P CA 1.837 64.387 63.100 -0.917 0.000 0.843 119 P CB -0.248 30.991 31.700 -0.769 0.000 0.787 120 F N 0.674 120.496 119.950 -0.214 0.000 2.434 120 F HA 0.452 4.986 4.527 0.010 0.000 0.355 120 F C 0.100 175.791 175.800 -0.181 0.000 1.115 120 F CA -1.469 56.355 58.000 -0.293 0.000 1.010 120 F CB 0.922 39.712 39.000 -0.351 0.000 1.234 120 F HN -0.160 nan 8.300 nan 0.000 0.439 121 D N 0.555 120.923 120.400 -0.053 0.000 2.736 121 D HA 0.329 4.976 4.640 0.011 0.000 0.223 121 D C -1.470 174.873 176.300 0.071 0.000 1.231 121 D CA -0.487 53.515 54.000 0.004 0.000 0.818 121 D CB 2.066 42.892 40.800 0.045 0.000 1.587 121 D HN 0.273 nan 8.370 nan 0.000 0.463 122 S N 0.476 116.225 115.700 0.082 0.000 2.565 122 S HA 0.517 4.993 4.470 0.011 0.000 0.290 122 S C -0.877 173.788 174.600 0.108 0.000 1.150 122 S CA -0.492 57.787 58.200 0.132 0.000 1.058 122 S CB 0.929 64.165 63.200 0.060 0.000 1.032 122 S HN 0.364 nan 8.310 nan 0.000 0.510 123 Q N 1.309 121.167 119.800 0.096 0.000 2.413 123 Q HA 0.420 4.766 4.340 0.011 0.000 0.276 123 Q C -0.906 175.014 176.000 -0.134 0.000 1.099 123 Q CA -0.546 55.221 55.803 -0.059 0.000 0.814 123 Q CB 1.951 30.570 28.738 -0.198 0.000 1.379 123 Q HN 0.643 nan 8.270 nan 0.000 0.436 124 T N 1.763 116.224 114.554 -0.156 0.000 2.892 124 T HA 0.569 4.925 4.350 0.011 0.000 0.311 124 T C -0.518 173.964 174.700 -0.363 0.000 1.033 124 T CA -0.414 61.549 62.100 -0.228 0.000 0.991 124 T CB -0.142 68.633 68.868 -0.156 0.000 0.981 124 T HN 0.361 nan 8.240 nan 0.000 0.457 125 L N 5.355 126.315 121.223 -0.438 0.000 2.418 125 L HA 0.566 4.913 4.340 0.011 0.000 0.265 125 L C 0.631 177.224 176.870 -0.462 0.000 1.143 125 L CA -0.966 53.618 54.840 -0.425 0.000 0.809 125 L CB 0.677 42.313 42.059 -0.704 0.000 1.124 125 L HN 0.570 nan 8.230 nan 0.000 0.456 126 H N 2.649 121.728 119.070 0.015 0.000 2.747 126 H HA 0.658 5.220 4.556 0.011 0.000 0.371 126 H C -0.777 174.499 175.328 -0.087 0.000 1.161 126 H CA -0.564 55.413 56.048 -0.118 0.000 1.167 126 H CB 2.857 32.442 29.762 -0.295 0.000 1.732 126 H HN 0.382 nan 8.280 nan 0.000 0.544 127 I N 1.109 121.596 120.570 -0.139 0.000 2.802 127 I HA 0.087 4.264 4.170 0.011 0.000 0.298 127 I C -0.636 175.309 176.117 -0.287 0.000 1.176 127 I CA -0.549 60.718 61.300 -0.054 0.000 1.025 127 I CB 2.324 40.411 38.000 0.145 0.000 1.243 127 I HN 0.486 nan 8.210 nan 0.000 0.424 128 Y N 3.108 123.417 120.300 0.015 0.000 2.664 128 Y HA 0.373 4.929 4.550 0.011 0.000 0.278 128 Y C 0.072 175.901 175.900 -0.118 0.000 1.130 128 Y CA -0.204 57.896 58.100 -0.000 0.000 1.260 128 Y CB 0.397 38.873 38.460 0.028 0.000 1.369 128 Y HN 0.288 nan 8.280 nan 0.000 0.499 129 L N 1.637 122.728 121.223 -0.221 0.000 3.177 129 L HA -0.220 4.126 4.340 0.011 0.000 0.640 129 L C -0.426 176.414 176.870 -0.051 0.000 1.018 129 L CA 0.412 55.087 54.840 -0.275 0.000 1.288 129 L CB -1.526 40.380 42.059 -0.255 0.000 1.594 129 L HN 0.202 nan 8.230 nan 0.000 0.796 130 I N -0.601 119.944 120.570 -0.040 0.000 3.062 130 I HA 0.910 5.087 4.170 0.011 0.000 0.316 130 I C 0.067 176.164 176.117 -0.032 0.000 1.041 130 I CA -1.182 60.110 61.300 -0.012 0.000 1.069 130 I CB 2.103 40.088 38.000 -0.025 0.000 1.300 130 I HN 0.145 nan 8.210 nan 0.000 0.518 131 V N 2.458 122.361 119.914 -0.018 0.000 2.655 131 V HA 0.452 4.578 4.120 0.011 0.000 0.301 131 V C -0.704 175.380 176.094 -0.016 0.000 1.082 131 V CA -0.493 61.786 62.300 -0.035 0.000 0.899 131 V CB 1.832 33.627 31.823 -0.048 0.000 1.014 131 V HN 0.879 nan 8.190 nan 0.000 0.429 132 R N 4.424 124.909 120.500 -0.025 0.000 2.390 132 R HA 0.663 5.009 4.340 0.011 0.000 0.291 132 R C -0.087 176.216 176.300 0.005 0.000 1.070 132 R CA 0.274 56.368 56.100 -0.009 0.000 1.014 132 R CB 1.246 31.535 30.300 -0.018 0.000 1.007 132 R HN 0.816 nan 8.270 nan 0.000 0.466 133 S N 2.156 117.866 115.700 0.016 0.000 2.654 133 S HA 0.469 4.946 4.470 0.011 0.000 0.283 133 S C 0.076 174.692 174.600 0.027 0.000 1.180 133 S CA -0.974 57.242 58.200 0.027 0.000 1.021 133 S CB 1.788 65.001 63.200 0.021 0.000 1.018 133 S HN 0.419 nan 8.310 nan 0.000 0.532 134 V N 0.908 120.843 119.914 0.035 0.000 6.957 134 V HA 0.180 4.306 4.120 0.011 0.000 0.264 134 V C 1.466 177.565 176.094 0.008 0.000 1.687 134 V CA 0.010 62.327 62.300 0.028 0.000 0.585 134 V CB -0.356 31.497 31.823 0.051 0.000 1.615 134 V HN 0.956 nan 8.190 nan 0.000 0.353 135 D N 0.147 120.546 120.400 -0.002 0.000 2.378 135 D HA -0.032 4.614 4.640 0.011 0.000 0.222 135 D C 0.474 176.757 176.300 -0.029 0.000 0.980 135 D CA 0.978 54.968 54.000 -0.017 0.000 0.907 135 D CB -0.183 40.602 40.800 -0.026 0.000 0.899 135 D HN 0.489 nan 8.370 nan 0.000 0.527 136 T N -0.762 113.774 114.554 -0.031 0.000 2.887 136 T HA 0.515 4.872 4.350 0.011 0.000 0.292 136 T C -0.540 174.150 174.700 -0.016 0.000 1.087 136 T CA -1.065 61.012 62.100 -0.039 0.000 1.009 136 T CB 1.854 70.673 68.868 -0.080 0.000 1.203 136 T HN -0.172 nan 8.240 nan 0.000 0.518 137 R N 1.755 122.246 120.500 -0.014 0.000 2.428 137 R HA 0.572 4.919 4.340 0.011 0.000 0.294 137 R C -0.817 175.487 176.300 0.007 0.000 1.000 137 R CA -0.801 55.299 56.100 -0.000 0.000 0.960 137 R CB 0.385 30.684 30.300 -0.001 0.000 1.076 137 R HN 0.591 nan 8.270 nan 0.000 0.475 138 N N 1.619 120.331 118.700 0.020 0.000 2.321 138 N HA 0.512 5.258 4.740 0.011 0.000 0.299 138 N C -0.591 174.933 175.510 0.024 0.000 1.048 138 N CA -0.450 52.617 53.050 0.027 0.000 0.836 138 N CB 1.962 40.471 38.487 0.037 0.000 1.269 138 N HN 0.353 nan 8.380 nan 0.000 0.486 139 I N 1.455 122.042 120.570 0.027 0.000 2.509 139 I HA 0.401 4.577 4.170 0.011 0.000 0.293 139 I C -0.058 176.080 176.117 0.035 0.000 1.020 139 I CA -1.237 60.079 61.300 0.027 0.000 1.088 139 I CB 1.719 39.732 38.000 0.021 0.000 1.267 139 I HN 0.279 nan 8.210 nan 0.000 0.430 140 V N 4.705 124.640 119.914 0.034 0.000 2.997 140 V HA 0.744 4.871 4.120 0.011 0.000 0.311 140 V C -0.450 175.672 176.094 0.047 0.000 1.066 140 V CA -0.587 61.740 62.300 0.045 0.000 1.039 140 V CB 2.079 33.929 31.823 0.045 0.000 1.081 140 V HN 0.719 nan 8.190 nan 0.000 0.467 141 L N 0.728 121.988 121.223 0.061 0.000 2.731 141 L HA 0.691 5.038 4.340 0.011 0.000 0.256 141 L C -0.186 176.720 176.870 0.060 0.000 0.947 141 L CA -0.449 54.417 54.840 0.043 0.000 0.914 141 L CB 1.835 43.913 42.059 0.031 0.000 1.470 141 L HN 1.151 nan 8.230 nan 0.000 0.421 142 A N 2.172 125.006 122.820 0.023 0.000 2.388 142 A HA 0.590 4.916 4.320 0.011 0.000 0.257 142 A C -0.544 177.074 177.584 0.057 0.000 1.095 142 A CA -0.183 51.877 52.037 0.038 0.000 0.791 142 A CB 0.757 19.714 19.000 -0.072 0.000 1.029 142 A HN 0.401 nan 8.150 nan 0.000 0.489 143 V N 3.488 123.459 119.914 0.095 0.000 2.266 143 V HA 0.105 4.231 4.120 0.011 0.000 0.266 143 V C 0.008 176.157 176.094 0.092 0.000 1.036 143 V CA -0.269 62.081 62.300 0.084 0.000 0.828 143 V CB 0.154 32.034 31.823 0.095 0.000 1.081 143 V HN 1.012 nan 8.190 nan 0.000 0.449 144 D N 2.549 122.986 120.400 0.061 0.000 2.286 144 D HA -0.279 4.367 4.640 0.011 0.000 0.195 144 D C 1.731 178.089 176.300 0.097 0.000 1.012 144 D CA 1.553 55.590 54.000 0.062 0.000 0.901 144 D CB -0.173 40.644 40.800 0.029 0.000 0.903 144 D HN 0.552 nan 8.370 nan 0.000 0.451 145 L N -0.432 120.845 121.223 0.091 0.000 2.549 145 L HA -0.065 4.282 4.340 0.011 0.000 0.229 145 L C 1.496 178.446 176.870 0.134 0.000 1.158 145 L CA 0.991 55.889 54.840 0.097 0.000 0.842 145 L CB -0.090 42.009 42.059 0.068 0.000 0.952 145 L HN -0.061 nan 8.230 nan 0.000 0.452 146 E N -1.314 118.987 120.200 0.169 0.000 2.541 146 E HA -0.026 4.331 4.350 0.011 0.000 0.219 146 E C 1.763 178.564 176.600 0.334 0.000 0.922 146 E CA -0.092 56.448 56.400 0.233 0.000 1.095 146 E CB 0.215 30.033 29.700 0.196 0.000 1.112 146 E HN 0.035 nan 8.360 nan 0.000 0.516 147 K N 1.588 122.159 120.400 0.284 0.000 2.366 147 K HA -0.035 4.291 4.320 0.011 0.000 0.198 147 K C 1.385 178.171 176.600 0.310 0.000 1.044 147 K CA 1.027 57.504 56.287 0.318 0.000 0.973 147 K CB -0.007 32.595 32.500 0.170 0.000 0.767 147 K HN 0.168 nan 8.250 nan 0.000 0.475 148 V N -0.229 119.863 119.914 0.296 0.000 3.244 148 V HA -0.065 4.061 4.120 0.011 0.000 0.273 148 V C 1.327 177.611 176.094 0.317 0.000 1.180 148 V CA 0.773 63.247 62.300 0.289 0.000 1.182 148 V CB -2.212 29.784 31.823 0.289 0.000 0.796 148 V HN 0.281 nan 8.190 nan 0.000 0.543 149 G N 1.290 110.331 108.800 0.402 0.000 2.898 149 G HA2 -0.084 3.883 3.960 0.011 0.000 0.325 149 G HA3 -0.084 3.883 3.960 0.011 0.000 0.325 149 G C 0.081 174.869 174.900 -0.186 0.000 0.279 149 G CA 1.098 46.254 45.100 0.094 0.000 1.228 149 G HN 0.857 nan 8.290 nan 0.000 0.256 150 K N 1.672 121.660 120.400 -0.687 0.000 2.560 150 K HA 0.034 4.361 4.320 0.011 0.000 0.276 150 K C -0.543 175.828 176.600 -0.382 0.000 1.025 150 K CA -0.706 55.328 56.287 -0.421 0.000 0.974 150 K CB 0.545 32.988 32.500 -0.095 0.000 1.347 150 K HN 0.493 nan 8.250 nan 0.000 0.447 151 N N 1.930 120.448 118.700 -0.303 0.000 2.467 151 N HA 0.055 4.802 4.740 0.011 0.000 0.262 151 N C -0.320 175.180 175.510 -0.016 0.000 1.234 151 N CA -0.335 52.694 53.050 -0.035 0.000 0.952 151 N CB 0.733 39.226 38.487 0.011 0.000 1.158 151 N HN 0.444 nan 8.380 nan 0.000 0.463 152 D N 0.980 121.395 120.400 0.026 0.000 2.344 152 D HA 0.052 4.698 4.640 0.011 0.000 0.242 152 D C -0.570 175.719 176.300 -0.019 0.000 1.159 152 D CA 0.557 54.562 54.000 0.009 0.000 0.859 152 D CB 0.065 40.878 40.800 0.022 0.000 0.925 152 D HN 0.444 nan 8.370 nan 0.000 0.510 153 D N -0.411 119.973 120.400 -0.027 0.000 2.556 153 D HA 0.022 4.669 4.640 0.011 0.000 0.237 153 D C 0.342 176.618 176.300 -0.040 0.000 1.296 153 D CA -0.131 53.834 54.000 -0.059 0.000 0.807 153 D CB 0.978 41.748 40.800 -0.050 0.000 1.084 153 D HN 0.002 nan 8.370 nan 0.000 0.510 154 V N 0.122 120.026 119.914 -0.016 0.000 2.458 154 V HA 0.114 4.240 4.120 0.011 0.000 0.287 154 V C 1.229 177.398 176.094 0.125 0.000 1.009 154 V CA -0.120 62.195 62.300 0.026 0.000 1.091 154 V CB -0.076 31.730 31.823 -0.028 0.000 0.960 154 V HN -0.006 nan 8.190 nan 0.000 0.476 155 F N 3.769 123.732 119.950 0.021 0.000 2.202 155 F HA 0.350 4.884 4.527 0.011 0.000 0.266 155 F C 1.134 176.974 175.800 0.067 0.000 1.173 155 F CA -0.023 58.006 58.000 0.047 0.000 1.075 155 F CB 0.274 39.310 39.000 0.061 0.000 1.046 155 F HN 0.566 nan 8.300 nan 0.000 0.531 156 L N 2.556 123.928 121.223 0.248 0.000 3.423 156 L HA -0.166 4.181 4.340 0.011 0.000 0.671 156 L C -0.349 176.564 176.870 0.071 0.000 1.083 156 L CA 0.446 55.334 54.840 0.081 0.000 1.201 156 L CB -1.798 40.299 42.059 0.063 0.000 1.578 156 L HN 0.493 nan 8.230 nan 0.000 0.839 157 T N 0.847 115.268 114.554 -0.222 0.000 2.903 157 T HA 0.496 4.853 4.350 0.011 0.000 0.314 157 T C 1.621 176.397 174.700 0.128 0.000 1.078 157 T CA 0.108 62.111 62.100 -0.161 0.000 1.114 157 T CB 1.282 69.930 68.868 -0.367 0.000 0.987 157 T HN 2.048 nan 8.240 nan 0.000 0.548 158 G N 0.406 109.260 108.800 0.091 0.000 2.245 158 G HA2 -0.223 3.743 3.960 0.011 0.000 0.264 158 G HA3 -0.223 3.743 3.960 0.011 0.000 0.264 158 G C -0.246 174.555 174.900 -0.166 0.000 0.985 158 G CA 0.044 45.138 45.100 -0.011 0.000 0.625 158 G HN 0.782 nan 8.290 nan 0.000 0.536 159 W N 0.746 122.061 121.300 0.026 0.000 2.761 159 W HA 0.657 5.324 4.660 0.011 0.000 0.340 159 W C -0.710 175.830 176.519 0.034 0.000 1.072 159 W CA -0.938 56.418 57.345 0.019 0.000 1.215 159 W CB 1.211 30.668 29.460 -0.004 0.000 1.420 159 W HN -0.110 nan 8.180 nan 0.000 0.519 160 D N 2.460 123.015 120.400 0.259 0.000 2.274 160 D HA 0.297 4.943 4.640 0.011 0.000 0.239 160 D C -0.208 176.194 176.300 0.170 0.000 1.104 160 D CA -0.199 53.904 54.000 0.172 0.000 0.840 160 D CB 1.246 42.114 40.800 0.114 0.000 1.100 160 D HN 0.163 nan 8.370 nan 0.000 0.477 161 I N 2.877 123.521 120.570 0.124 0.000 2.379 161 I HA -0.037 4.140 4.170 0.011 0.000 0.290 161 I C 1.524 177.677 176.117 0.059 0.000 1.063 161 I CA -0.101 61.243 61.300 0.073 0.000 1.351 161 I CB 0.931 38.959 38.000 0.047 0.000 1.410 161 I HN 0.255 nan 8.210 nan 0.000 0.505 162 E N 3.626 123.855 120.200 0.050 0.000 2.011 162 E HA 0.008 4.364 4.350 0.011 0.000 0.191 162 E C -0.107 176.517 176.600 0.040 0.000 0.979 162 E CA 0.992 57.417 56.400 0.042 0.000 0.822 162 E CB 0.294 30.014 29.700 0.034 0.000 0.782 162 E HN 0.701 nan 8.360 nan 0.000 0.459 163 S N -0.924 114.801 115.700 0.042 0.000 2.592 163 S HA 0.362 4.839 4.470 0.011 0.000 0.275 163 S C -1.185 173.482 174.600 0.111 0.000 1.169 163 S CA -0.846 57.391 58.200 0.061 0.000 0.958 163 S CB 0.225 63.441 63.200 0.025 0.000 1.095 163 S HN 0.192 nan 8.310 nan 0.000 0.471 164 F N 3.790 123.725 119.950 -0.025 0.000 2.405 164 F HA 0.656 5.190 4.527 0.011 0.000 0.355 164 F C 0.477 176.285 175.800 0.014 0.000 1.121 164 F CA 0.276 58.270 58.000 -0.011 0.000 1.112 164 F CB 0.999 39.996 39.000 -0.005 0.000 1.126 164 F HN 0.957 nan 8.300 nan 0.000 0.481 165 T N 2.544 116.769 114.554 -0.548 0.000 2.754 165 T HA 0.883 5.240 4.350 0.011 0.000 0.296 165 T C -1.134 173.201 174.700 -0.608 0.000 1.205 165 T CA -0.927 60.890 62.100 -0.470 0.000 1.009 165 T CB 1.503 70.232 68.868 -0.231 0.000 1.368 165 T HN 0.822 nan 8.240 nan 0.000 0.509 166 A N 0.361 122.887 122.820 -0.491 0.000 2.486 166 A HA 0.700 5.027 4.320 0.011 0.000 0.300 166 A C -0.712 176.636 177.584 -0.395 0.000 1.048 166 A CA -0.818 50.837 52.037 -0.637 0.000 0.696 166 A CB 1.745 20.006 19.000 -1.232 0.000 1.278 166 A HN 0.962 nan 8.150 nan 0.000 0.405 167 V N 3.777 123.502 119.914 -0.314 0.000 2.397 167 V HA 0.078 4.204 4.120 0.011 0.000 0.262 167 V C 1.745 177.736 176.094 -0.172 0.000 1.047 167 V CA 0.558 62.754 62.300 -0.173 0.000 1.003 167 V CB 0.311 32.087 31.823 -0.079 0.000 1.037 167 V HN 0.962 nan 8.190 nan 0.000 0.480 168 V N 2.878 122.709 119.914 -0.138 0.000 2.392 168 V HA -0.097 4.030 4.120 0.011 0.000 0.249 168 V C 1.084 177.136 176.094 -0.070 0.000 1.059 168 V CA 1.035 63.271 62.300 -0.107 0.000 1.051 168 V CB -0.775 31.002 31.823 -0.077 0.000 0.658 168 V HN 0.731 nan 8.190 nan 0.000 0.455 169 K N 2.914 123.280 120.400 -0.058 0.000 2.316 169 K HA 0.400 4.727 4.320 0.011 0.000 0.289 169 K C -2.488 174.092 176.600 -0.033 0.000 1.070 169 K CA -1.869 54.394 56.287 -0.042 0.000 0.928 169 K CB 0.407 32.882 32.500 -0.042 0.000 1.039 169 K HN 0.355 nan 8.250 nan 0.000 0.480 170 P HA 0.118 nan 4.420 nan 0.000 0.274 170 P C -0.883 176.402 177.300 -0.025 0.000 1.237 170 P CA -0.534 62.566 63.100 -0.000 0.000 0.793 170 P CB 0.825 32.533 31.700 0.014 0.000 0.977 171 A N 2.362 125.172 122.820 -0.018 0.000 2.253 171 A HA 0.366 4.692 4.320 0.011 0.000 0.316 171 A C -0.264 177.248 177.584 -0.121 0.000 1.327 171 A CA -0.574 51.382 52.037 -0.136 0.000 0.917 171 A CB -0.607 18.275 19.000 -0.197 0.000 1.162 171 A HN 0.445 nan 8.150 nan 0.000 0.535 172 N N 2.771 121.380 118.700 -0.153 0.000 2.645 172 N HA 0.431 5.178 4.740 0.011 0.000 0.233 172 N C -0.384 175.061 175.510 -0.108 0.000 1.058 172 N CA -0.055 52.959 53.050 -0.061 0.000 0.942 172 N CB -0.003 38.463 38.487 -0.035 0.000 1.210 172 N HN 0.584 nan 8.380 nan 0.000 0.512 173 F N 1.144 121.074 119.950 -0.033 0.000 2.050 173 F HA 0.398 4.931 4.527 0.011 0.000 0.254 173 F C 1.154 176.937 175.800 -0.028 0.000 1.096 173 F CA -0.150 57.829 58.000 -0.035 0.000 1.215 173 F CB 0.380 39.353 39.000 -0.045 0.000 1.757 173 F HN 0.305 nan 8.300 nan 0.000 0.510 174 A N 1.100 124.058 122.820 0.230 0.000 2.626 174 A HA 0.481 4.807 4.320 0.011 0.000 0.293 174 A C -1.542 176.091 177.584 0.082 0.000 1.111 174 A CA -0.417 51.684 52.037 0.106 0.000 0.874 174 A CB 0.144 19.180 19.000 0.061 0.000 1.451 174 A HN 0.569 nan 8.150 nan 0.000 0.396 175 L N 1.882 123.136 121.223 0.052 0.000 2.333 175 L HA 0.482 4.828 4.340 0.011 0.000 0.280 175 L C 0.323 177.196 176.870 0.004 0.000 1.004 175 L CA -0.368 54.480 54.840 0.015 0.000 0.820 175 L CB 1.344 43.389 42.059 -0.023 0.000 1.247 175 L HN 0.960 nan 8.230 nan 0.000 0.416 176 E N 2.998 123.197 120.200 -0.001 0.000 2.294 176 E HA -0.264 4.092 4.350 0.011 0.000 0.228 176 E C -0.872 175.728 176.600 0.001 0.000 1.253 176 E CA 0.801 57.199 56.400 -0.004 0.000 0.716 176 E CB -1.000 28.694 29.700 -0.011 0.000 1.184 176 E HN 0.686 nan 8.360 nan 0.000 0.374 177 D N 0.155 120.558 120.400 0.006 0.000 4.844 177 D HA -0.167 4.479 4.640 0.011 0.000 0.239 177 D C -0.272 176.032 176.300 0.007 0.000 1.115 177 D CA 1.503 55.507 54.000 0.006 0.000 1.241 177 D CB -0.085 40.716 40.800 0.003 0.000 0.748 177 D HN 0.462 nan 8.370 nan 0.000 0.368 178 R N 0.265 120.771 120.500 0.011 0.000 5.520 178 R HA -0.059 4.288 4.340 0.011 0.000 0.323 178 R C -0.174 176.139 176.300 0.021 0.000 0.811 178 R CA -0.406 55.701 56.100 0.012 0.000 1.402 178 R CB -0.650 29.655 30.300 0.008 0.000 1.584 178 R HN 0.366 nan 8.270 nan 0.000 0.702 179 L N 0.014 121.252 121.223 0.025 0.000 2.464 179 L HA 0.525 4.871 4.340 0.011 0.000 0.264 179 L C 0.144 177.041 176.870 0.046 0.000 1.199 179 L CA 0.415 55.280 54.840 0.042 0.000 0.818 179 L CB 0.482 42.561 42.059 0.033 0.000 1.102 179 L HN 0.427 nan 8.230 nan 0.000 0.473 180 E N 0.280 120.527 120.200 0.078 0.000 2.359 180 E HA 0.571 4.928 4.350 0.011 0.000 0.266 180 E C -1.217 175.446 176.600 0.105 0.000 0.920 180 E CA -1.003 55.441 56.400 0.073 0.000 0.788 180 E CB 2.024 31.756 29.700 0.052 0.000 1.279 180 E HN 0.663 nan 8.360 nan 0.000 0.438 181 S N 0.879 116.627 115.700 0.079 0.000 2.596 181 S HA 0.266 4.743 4.470 0.011 0.000 0.318 181 S C -0.986 173.670 174.600 0.094 0.000 1.097 181 S CA -0.635 57.613 58.200 0.080 0.000 1.080 181 S CB 0.578 63.804 63.200 0.044 0.000 0.991 181 S HN 0.358 nan 8.310 nan 0.000 0.471 182 K N 4.469 124.956 120.400 0.145 0.000 2.156 182 K HA 0.600 4.926 4.320 0.011 0.000 0.254 182 K C -1.407 175.285 176.600 0.153 0.000 0.950 182 K CA -0.699 55.683 56.287 0.159 0.000 0.849 182 K CB 0.865 33.507 32.500 0.235 0.000 1.100 182 K HN 0.571 nan 8.250 nan 0.000 0.434 183 L N 3.238 124.575 121.223 0.191 0.000 2.404 183 L HA 0.208 4.554 4.340 0.011 0.000 0.272 183 L C -1.049 175.971 176.870 0.250 0.000 0.980 183 L CA -0.887 54.055 54.840 0.170 0.000 0.836 183 L CB 1.872 44.032 42.059 0.169 0.000 1.238 183 L HN 0.695 nan 8.230 nan 0.000 0.408 184 D N 3.105 123.603 120.400 0.164 0.000 2.365 184 D HA 0.184 4.830 4.640 0.011 0.000 0.237 184 D C -1.041 175.219 176.300 -0.065 0.000 1.190 184 D CA 0.202 54.290 54.000 0.146 0.000 0.867 184 D CB 0.370 41.318 40.800 0.246 0.000 1.050 184 D HN 0.100 nan 8.370 nan 0.000 0.491 185 Y N 1.962 122.202 120.300 -0.100 0.000 2.342 185 Y HA 0.360 4.916 4.550 0.011 0.000 0.334 185 Y C 0.558 176.402 175.900 -0.093 0.000 1.067 185 Y CA -0.432 57.599 58.100 -0.115 0.000 1.128 185 Y CB 1.418 39.884 38.460 0.009 0.000 1.200 185 Y HN 0.200 nan 8.280 nan 0.000 0.464 186 Q N 2.995 122.751 119.800 -0.072 0.000 2.321 186 Q HA 0.504 4.850 4.340 0.011 0.000 0.270 186 Q C -1.777 174.241 176.000 0.030 0.000 1.032 186 Q CA -1.107 54.619 55.803 -0.128 0.000 0.784 186 Q CB 2.690 31.321 28.738 -0.178 0.000 1.264 186 Q HN 0.459 nan 8.270 nan 0.000 0.448 187 L N 2.953 124.172 121.223 -0.007 0.000 2.342 187 L HA 0.457 4.803 4.340 0.011 0.000 0.276 187 L C -1.140 175.651 176.870 -0.132 0.000 0.997 187 L CA -0.193 54.674 54.840 0.045 0.000 0.838 187 L CB 1.170 43.218 42.059 -0.018 0.000 1.224 187 L HN 0.493 nan 8.230 nan 0.000 0.416 188 R N 6.043 126.501 120.500 -0.069 0.000 2.368 188 R HA 0.724 5.070 4.340 0.011 0.000 0.302 188 R C -0.846 175.426 176.300 -0.048 0.000 1.002 188 R CA -0.557 55.497 56.100 -0.077 0.000 0.929 188 R CB 1.564 31.840 30.300 -0.040 0.000 1.073 188 R HN 0.813 nan 8.270 nan 0.000 0.464 189 I N -1.925 118.626 120.570 -0.031 0.000 2.802 189 I HA 0.431 4.607 4.170 0.011 0.000 0.298 189 I C -0.693 175.579 176.117 0.258 0.000 1.176 189 I CA -0.776 60.572 61.300 0.079 0.000 1.025 189 I CB 2.607 40.572 38.000 -0.059 0.000 1.243 189 I HN 0.193 nan 8.210 nan 0.000 0.424 190 S N 3.065 118.957 115.700 0.319 0.000 2.596 190 S HA 0.451 4.928 4.470 0.011 0.000 0.318 190 S C -0.333 174.372 174.600 0.176 0.000 1.097 190 S CA -0.594 57.761 58.200 0.257 0.000 1.080 190 S CB 1.293 64.575 63.200 0.137 0.000 0.991 190 S HN 0.718 nan 8.310 nan 0.000 0.471 191 R N 2.829 123.236 120.500 -0.154 0.000 2.537 191 R HA -0.011 4.336 4.340 0.011 0.000 0.281 191 R C -0.241 175.853 176.300 -0.343 0.000 0.988 191 R CA 0.527 56.129 56.100 -0.831 0.000 1.077 191 R CB 0.193 29.766 30.300 -1.212 0.000 0.932 191 R HN 0.554 nan 8.270 nan 0.000 0.409 192 Q N 4.543 124.133 119.800 -0.350 0.000 2.381 192 Q HA 0.037 4.384 4.340 0.011 0.000 0.243 192 Q C -0.252 175.566 176.000 -0.303 0.000 1.154 192 Q CA -0.389 55.299 55.803 -0.192 0.000 0.899 192 Q CB 0.274 28.927 28.738 -0.142 0.000 1.396 192 Q HN 0.638 nan 8.270 nan 0.000 0.485 193 Y N 1.836 121.892 120.300 -0.406 0.000 2.633 193 Y HA -0.105 4.451 4.550 0.010 0.000 0.227 193 Y C 1.553 177.324 175.900 -0.216 0.000 0.970 193 Y CA 0.343 58.050 58.100 -0.656 0.000 0.984 193 Y CB -0.966 37.201 38.460 -0.488 0.000 1.046 193 Y HN 0.567 nan 8.280 nan 0.000 0.484 194 F N 0.527 120.152 119.950 -0.542 0.000 2.551 194 F HA -0.505 4.029 4.527 0.011 0.000 0.691 194 F C 2.274 178.051 175.800 -0.038 0.000 0.498 194 F CA 3.713 61.514 58.000 -0.331 0.000 0.744 194 F CB -2.026 36.725 39.000 -0.413 0.000 1.580 194 F HN 0.491 nan 8.300 nan 0.000 0.264 195 S N -0.150 115.485 115.700 -0.108 0.000 2.441 195 S HA -0.279 4.197 4.470 0.011 0.000 0.242 195 S C 1.581 176.211 174.600 0.051 0.000 1.018 195 S CA 1.701 59.843 58.200 -0.097 0.000 0.988 195 S CB -1.087 62.225 63.200 0.186 0.000 0.778 195 S HN 0.650 nan 8.310 nan 0.000 0.498 196 Y N 1.417 121.610 120.300 -0.178 0.000 2.439 196 Y HA 0.235 4.791 4.550 0.011 0.000 0.292 196 Y C 2.064 177.887 175.900 -0.129 0.000 1.130 196 Y CA -0.693 57.333 58.100 -0.124 0.000 1.254 196 Y CB -0.790 37.587 38.460 -0.138 0.000 1.000 196 Y HN 0.304 nan 8.280 nan 0.000 0.554 197 I N 0.571 121.132 120.570 -0.015 0.000 2.094 197 I HA -0.188 3.988 4.170 0.011 0.000 0.234 197 I C -0.534 175.490 176.117 -0.155 0.000 1.063 197 I CA 1.009 62.261 61.300 -0.080 0.000 1.328 197 I CB -1.627 36.313 38.000 -0.100 0.000 1.058 197 I HN -0.005 nan 8.210 nan 0.000 0.400 198 P HA -0.034 nan 4.420 nan 0.000 0.239 198 P C 0.199 177.438 177.300 -0.101 0.000 1.184 198 P CA 1.305 64.308 63.100 -0.161 0.000 0.760 198 P CB -0.096 31.493 31.700 -0.185 0.000 0.884 199 N N -2.264 116.384 118.700 -0.087 0.000 2.297 199 N HA 0.134 4.880 4.740 0.011 0.000 0.208 199 N C 1.014 176.558 175.510 0.057 0.000 1.176 199 N CA 0.185 53.224 53.050 -0.017 0.000 0.882 199 N CB 0.491 38.951 38.487 -0.045 0.000 1.134 199 N HN -0.018 nan 8.380 nan 0.000 0.489 200 I N -0.108 120.447 120.570 -0.026 0.000 3.664 200 I HA 0.151 4.327 4.170 0.011 0.000 0.251 200 I C 1.496 177.488 176.117 -0.207 0.000 1.134 200 I CA 0.145 61.432 61.300 -0.023 0.000 1.520 200 I CB -0.646 37.340 38.000 -0.023 0.000 1.638 200 I HN -0.148 nan 8.210 nan 0.000 0.431 201 I N 1.878 122.365 120.570 -0.139 0.000 2.052 201 I HA -0.292 3.885 4.170 0.011 0.000 0.235 201 I C 2.769 178.683 176.117 -0.340 0.000 1.046 201 I CA 1.768 62.971 61.300 -0.162 0.000 1.308 201 I CB -1.334 36.649 38.000 -0.029 0.000 1.031 201 I HN 0.169 nan 8.210 nan 0.000 0.395 202 L N 0.417 121.408 121.223 -0.386 0.000 1.955 202 L HA -0.175 4.172 4.340 0.011 0.000 0.213 202 L C 0.250 176.493 176.870 -1.045 0.000 1.072 202 L CA 2.453 56.854 54.840 -0.732 0.000 0.755 202 L CB -2.670 39.025 42.059 -0.606 0.000 0.888 202 L HN 0.154 nan 8.230 nan 0.000 0.432 203 P HA -0.244 nan 4.420 nan 0.000 0.216 203 P C 1.912 178.756 177.300 -0.760 0.000 1.154 203 P CA 1.733 64.515 63.100 -0.530 0.000 0.865 203 P CB -0.153 31.414 31.700 -0.222 0.000 0.789 204 M N -1.753 117.268 119.600 -0.965 0.000 2.229 204 M HA -0.108 4.378 4.480 0.011 0.000 0.264 204 M C 1.682 177.608 176.300 -0.624 0.000 1.063 204 M CA 1.658 56.390 55.300 -0.948 0.000 1.114 204 M CB -0.466 31.673 32.600 -0.768 0.000 1.387 204 M HN -0.127 nan 8.290 nan 0.000 0.420 205 L N -0.541 120.285 121.223 -0.662 0.000 2.044 205 L HA -0.106 4.241 4.340 0.011 0.000 0.205 205 L C 2.256 178.589 176.870 -0.896 0.000 1.075 205 L CA 1.359 55.711 54.840 -0.814 0.000 0.747 205 L CB -0.801 40.841 42.059 -0.695 0.000 0.903 205 L HN 0.286 nan 8.230 nan 0.000 0.435 206 F N 0.703 120.309 119.950 -0.572 0.000 2.087 206 F HA -0.329 4.205 4.527 0.011 0.000 0.299 206 F C 2.518 178.118 175.800 -0.335 0.000 1.100 206 F CA 1.368 59.162 58.000 -0.344 0.000 1.226 206 F CB -0.545 38.368 39.000 -0.146 0.000 0.983 206 F HN 0.159 nan 8.300 nan 0.000 0.479 207 I N -0.876 119.611 120.570 -0.139 0.000 2.454 207 I HA -0.217 3.959 4.170 0.011 0.000 0.254 207 I C 2.214 178.186 176.117 -0.241 0.000 1.156 207 I CA 1.213 62.443 61.300 -0.116 0.000 1.433 207 I CB -0.529 37.440 38.000 -0.051 0.000 1.082 207 I HN 0.157 nan 8.210 nan 0.000 0.432 208 L N 0.557 121.474 121.223 -0.510 0.000 2.072 208 L HA -0.043 4.304 4.340 0.011 0.000 0.205 208 L C 2.146 178.343 176.870 -1.122 0.000 1.079 208 L CA 1.827 56.123 54.840 -0.905 0.000 0.752 208 L CB -0.672 40.712 42.059 -1.126 0.000 0.906 208 L HN 0.113 nan 8.230 nan 0.000 0.436 209 F N 0.177 119.725 119.950 -0.670 0.000 2.084 209 F HA -0.093 4.440 4.527 0.010 0.000 0.296 209 F C 2.449 178.060 175.800 -0.315 0.000 1.111 209 F CA 1.153 58.867 58.000 -0.478 0.000 1.224 209 F CB -1.265 37.728 39.000 -0.010 0.000 0.991 209 F HN -0.021 nan 8.300 nan 0.000 0.471 210 I N 0.285 120.844 120.570 -0.018 0.000 2.300 210 I HA -0.388 3.789 4.170 0.011 0.000 0.252 210 I C 2.669 178.734 176.117 -0.086 0.000 1.119 210 I CA 1.718 63.001 61.300 -0.027 0.000 1.384 210 I CB -0.653 37.332 38.000 -0.024 0.000 1.062 210 I HN 0.258 nan 8.210 nan 0.000 0.426 211 S N 1.703 117.267 115.700 -0.226 0.000 2.359 211 S HA -0.217 4.259 4.470 0.011 0.000 0.224 211 S C 1.442 175.928 174.600 -0.190 0.000 1.035 211 S CA 1.391 59.452 58.200 -0.232 0.000 1.018 211 S CB -0.732 62.204 63.200 -0.440 0.000 0.876 211 S HN 0.653 nan 8.310 nan 0.000 0.448 212 W N 2.919 124.063 121.300 -0.261 0.000 3.305 212 W HA 0.476 5.141 4.660 0.009 0.000 0.392 212 W C 1.203 177.565 176.519 -0.262 0.000 1.121 212 W CA -0.266 56.752 57.345 -0.544 0.000 1.909 212 W CB -1.811 27.315 29.460 -0.557 0.000 1.065 212 W HN 0.337 nan 8.180 nan 0.000 0.714 213 T N -2.774 111.894 114.554 0.190 0.000 3.163 213 T HA 0.224 4.580 4.350 0.011 0.000 0.260 213 T C 1.556 176.372 174.700 0.193 0.000 1.156 213 T CA 0.813 63.038 62.100 0.208 0.000 1.072 213 T CB -0.185 68.718 68.868 0.059 0.000 0.937 213 T HN 0.233 nan 8.240 nan 0.000 0.528 214 A N 0.067 122.877 122.820 -0.017 0.000 2.259 214 A HA 0.436 4.763 4.320 0.011 0.000 0.208 214 A C 1.429 179.031 177.584 0.031 0.000 1.201 214 A CA -0.187 51.830 52.037 -0.033 0.000 0.824 214 A CB -1.001 17.932 19.000 -0.112 0.000 0.838 214 A HN 0.670 nan 8.150 nan 0.000 0.485 215 F N -2.562 117.486 119.950 0.164 0.000 2.754 215 F HA 0.040 4.572 4.527 0.009 0.000 0.297 215 F C 1.341 176.999 175.800 -0.236 0.000 1.122 215 F CA -0.323 57.596 58.000 -0.135 0.000 1.400 215 F CB 0.256 39.022 39.000 -0.390 0.000 1.117 215 F HN 0.454 nan 8.300 nan 0.000 0.587 216 W N 0.489 121.857 121.300 0.114 0.000 2.966 216 W HA 0.298 4.962 4.660 0.007 0.000 0.406 216 W C 0.414 176.961 176.519 0.046 0.000 1.027 216 W CA -0.005 57.379 57.345 0.064 0.000 1.930 216 W CB 0.412 29.898 29.460 0.042 0.000 1.144 216 W HN -0.240 nan 8.180 nan 0.000 0.626 217 S N -0.314 115.511 115.700 0.209 0.000 2.542 217 S HA 0.393 4.869 4.470 0.011 0.000 0.293 217 S C 0.292 174.958 174.600 0.110 0.000 1.089 217 S CA -0.123 58.162 58.200 0.142 0.000 0.961 217 S CB 2.299 65.569 63.200 0.118 0.000 1.062 217 S HN -0.071 nan 8.310 nan 0.000 0.483 218 T N 1.608 116.220 114.554 0.098 0.000 3.044 218 T HA 0.270 4.626 4.350 0.011 0.000 0.260 218 T C 0.224 175.000 174.700 0.127 0.000 1.019 218 T CA 0.290 62.449 62.100 0.097 0.000 0.921 218 T CB -0.358 68.552 68.868 0.070 0.000 1.053 218 T HN 0.705 nan 8.240 nan 0.000 0.533 219 S N 0.882 116.652 115.700 0.117 0.000 2.452 219 S HA 0.322 4.798 4.470 0.011 0.000 0.284 219 S C 0.662 175.347 174.600 0.142 0.000 1.171 219 S CA -0.758 57.517 58.200 0.126 0.000 1.064 219 S CB 0.799 64.047 63.200 0.081 0.000 0.967 219 S HN 0.306 nan 8.310 nan 0.000 0.484 220 Y N 4.105 124.410 120.300 0.010 0.000 2.224 220 Y HA -0.041 4.513 4.550 0.006 0.000 0.289 220 Y C 2.269 178.125 175.900 -0.073 0.000 1.146 220 Y CA 1.558 59.601 58.100 -0.094 0.000 1.182 220 Y CB -0.860 37.379 38.460 -0.369 0.000 0.983 220 Y HN 0.900 nan 8.280 nan 0.000 0.524 221 A N 0.345 123.141 122.820 -0.041 0.000 1.832 221 A HA -0.073 4.253 4.320 0.011 0.000 0.214 221 A C 2.421 179.940 177.584 -0.107 0.000 1.200 221 A CA 1.960 53.934 52.037 -0.105 0.000 0.610 221 A CB -1.578 17.413 19.000 -0.015 0.000 0.842 221 A HN 0.510 nan 8.150 nan 0.000 0.444 222 A N -0.420 122.375 122.820 -0.042 0.000 2.131 222 A HA -0.159 4.168 4.320 0.011 0.000 0.220 222 A C 1.804 179.359 177.584 -0.048 0.000 1.158 222 A CA 1.850 53.868 52.037 -0.031 0.000 0.665 222 A CB -0.606 18.395 19.000 0.002 0.000 0.795 222 A HN 0.560 nan 8.150 nan 0.000 0.460 223 N N -0.190 118.465 118.700 -0.075 0.000 2.251 223 N HA -0.079 4.667 4.740 0.011 0.000 0.181 223 N C 1.922 177.346 175.510 -0.143 0.000 1.019 223 N CA 1.709 54.711 53.050 -0.079 0.000 0.862 223 N CB -0.517 37.954 38.487 -0.027 0.000 0.992 223 N HN 0.445 nan 8.380 nan 0.000 0.429 224 V N -1.165 118.582 119.914 -0.279 0.000 2.295 224 V HA -0.168 3.959 4.120 0.011 0.000 0.246 224 V C 2.026 178.042 176.094 -0.130 0.000 1.049 224 V CA 2.004 64.146 62.300 -0.263 0.000 1.024 224 V CB -1.497 30.076 31.823 -0.417 0.000 0.648 224 V HN 0.107 nan 8.190 nan 0.000 0.447 225 T N 1.090 115.575 114.554 -0.114 0.000 2.653 225 T HA -0.218 4.139 4.350 0.011 0.000 0.268 225 T C 1.820 176.500 174.700 -0.035 0.000 1.035 225 T CA 2.494 64.558 62.100 -0.060 0.000 1.154 225 T CB -0.514 68.325 68.868 -0.049 0.000 0.862 225 T HN 0.398 nan 8.240 nan 0.000 0.441 226 L N 0.891 122.091 121.223 -0.039 0.000 1.961 226 L HA -0.019 4.327 4.340 0.011 0.000 0.210 226 L C 2.569 179.435 176.870 -0.007 0.000 1.072 226 L CA 1.621 56.447 54.840 -0.024 0.000 0.749 226 L CB -0.882 41.158 42.059 -0.031 0.000 0.889 226 L HN 0.111 nan 8.230 nan 0.000 0.432 227 V N -1.653 118.253 119.914 -0.013 0.000 2.427 227 V HA -0.204 3.922 4.120 0.011 0.000 0.248 227 V C 2.444 178.611 176.094 0.122 0.000 1.051 227 V CA 1.329 63.651 62.300 0.036 0.000 1.048 227 V CB -0.342 31.493 31.823 0.020 0.000 0.666 227 V HN 0.305 nan 8.190 nan 0.000 0.456 228 V N -0.376 119.573 119.914 0.059 0.000 2.323 228 V HA -0.186 3.940 4.120 0.011 0.000 0.244 228 V C 2.609 178.736 176.094 0.055 0.000 1.041 228 V CA 2.183 64.521 62.300 0.063 0.000 1.025 228 V CB -0.193 31.640 31.823 0.016 0.000 0.656 228 V HN 0.554 nan 8.190 nan 0.000 0.451 229 S N 0.309 116.029 115.700 0.035 0.000 2.374 229 S HA -0.251 4.226 4.470 0.011 0.000 0.227 229 S C 2.136 176.763 174.600 0.045 0.000 1.037 229 S CA 2.212 60.429 58.200 0.028 0.000 1.024 229 S CB -0.482 62.727 63.200 0.016 0.000 0.861 229 S HN 0.893 nan 8.310 nan 0.000 0.456 230 T N 0.595 115.200 114.554 0.085 0.000 2.857 230 T HA 0.030 4.386 4.350 0.011 0.000 0.266 230 T C 1.756 176.478 174.700 0.037 0.000 1.048 230 T CA 0.924 63.100 62.100 0.127 0.000 1.139 230 T CB -0.577 68.414 68.868 0.206 0.000 0.874 230 T HN 0.193 nan 8.240 nan 0.000 0.455 231 L N 1.243 122.463 121.223 -0.005 0.000 2.021 231 L HA -0.006 4.341 4.340 0.011 0.000 0.215 231 L C 2.391 179.154 176.870 -0.179 0.000 1.074 231 L CA 1.508 56.112 54.840 -0.394 0.000 0.760 231 L CB -0.882 41.144 42.059 -0.055 0.000 0.889 231 L HN 0.345 nan 8.230 nan 0.000 0.433 232 I N -0.647 119.899 120.570 -0.040 0.000 2.118 232 I HA -0.376 3.800 4.170 0.011 0.000 0.241 232 I C 2.564 178.681 176.117 -0.000 0.000 1.070 232 I CA 1.482 62.778 61.300 -0.006 0.000 1.327 232 I CB -0.605 37.398 38.000 0.004 0.000 1.034 232 I HN 0.422 nan 8.210 nan 0.000 0.405 233 A N -0.402 122.434 122.820 0.026 0.000 1.940 233 A HA -0.311 4.015 4.320 0.011 0.000 0.219 233 A C 2.289 179.989 177.584 0.192 0.000 1.176 233 A CA 1.893 53.993 52.037 0.106 0.000 0.631 233 A CB -1.147 17.949 19.000 0.160 0.000 0.814 233 A HN 0.587 nan 8.150 nan 0.000 0.446 234 H N -0.162 118.865 119.070 -0.073 0.000 2.423 234 H HA -0.043 4.520 4.556 0.011 0.000 0.297 234 H C 1.836 177.089 175.328 -0.124 0.000 1.075 234 H CA 1.652 57.593 56.048 -0.177 0.000 1.342 234 H CB -0.028 29.392 29.762 -0.570 0.000 1.395 234 H HN 0.519 nan 8.280 nan 0.000 0.530 235 I N 0.696 121.202 120.570 -0.108 0.000 2.252 235 I HA -0.190 3.987 4.170 0.011 0.000 0.245 235 I C 3.020 179.089 176.117 -0.079 0.000 1.102 235 I CA 0.865 62.147 61.300 -0.029 0.000 1.385 235 I CB -0.431 37.609 38.000 0.066 0.000 1.064 235 I HN 0.206 nan 8.210 nan 0.000 0.414 236 A N 0.950 123.722 122.820 -0.080 0.000 1.908 236 A HA -0.206 4.121 4.320 0.011 0.000 0.218 236 A C 2.109 179.525 177.584 -0.279 0.000 1.181 236 A CA 1.708 53.639 52.037 -0.175 0.000 0.627 236 A CB -0.935 17.940 19.000 -0.209 0.000 0.818 236 A HN 0.342 nan 8.150 nan 0.000 0.445 237 F N -0.303 119.524 119.950 -0.205 0.000 2.128 237 F HA -0.080 4.453 4.527 0.010 0.000 0.295 237 F C 2.238 177.878 175.800 -0.266 0.000 1.100 237 F CA 1.454 59.317 58.000 -0.228 0.000 1.260 237 F CB -0.618 38.239 39.000 -0.238 0.000 1.009 237 F HN 0.328 nan 8.300 nan 0.000 0.476 238 N N 1.030 119.609 118.700 -0.202 0.000 2.060 238 N HA -0.240 4.507 4.740 0.011 0.000 0.195 238 N C 1.779 177.227 175.510 -0.102 0.000 1.028 238 N CA 1.877 54.806 53.050 -0.201 0.000 0.861 238 N CB -0.410 37.951 38.487 -0.211 0.000 1.029 238 N HN 0.279 nan 8.380 nan 0.000 0.428 239 I N -0.427 120.085 120.570 -0.096 0.000 2.252 239 I HA -0.214 3.962 4.170 0.011 0.000 0.245 239 I C 2.095 178.141 176.117 -0.118 0.000 1.102 239 I CA 0.555 61.799 61.300 -0.092 0.000 1.385 239 I CB -0.216 37.732 38.000 -0.087 0.000 1.064 239 I HN 0.292 nan 8.210 nan 0.000 0.414 240 L N 0.386 121.520 121.223 -0.149 0.000 2.042 240 L HA -0.189 4.157 4.340 0.011 0.000 0.210 240 L C 2.311 179.098 176.870 -0.138 0.000 1.076 240 L CA 1.915 56.658 54.840 -0.163 0.000 0.749 240 L CB -0.454 41.467 42.059 -0.231 0.000 0.893 240 L HN -0.019 nan 8.230 nan 0.000 0.432 241 V N -0.461 119.379 119.914 -0.123 0.000 2.283 241 V HA -0.250 3.877 4.120 0.011 0.000 0.243 241 V C 2.480 178.470 176.094 -0.174 0.000 1.039 241 V CA 1.760 63.979 62.300 -0.134 0.000 1.016 241 V CB -0.801 30.963 31.823 -0.098 0.000 0.650 241 V HN 0.556 nan 8.190 nan 0.000 0.449 242 E N -0.201 119.909 120.200 -0.149 0.000 2.324 242 E HA -0.283 4.074 4.350 0.011 0.000 0.205 242 E C 2.032 178.537 176.600 -0.158 0.000 1.031 242 E CA 1.893 58.203 56.400 -0.150 0.000 0.836 242 E CB -0.022 29.616 29.700 -0.103 0.000 0.742 242 E HN 0.675 nan 8.360 nan 0.000 0.491 243 T N 0.628 115.096 114.554 -0.143 0.000 2.755 243 T HA -0.031 4.326 4.350 0.011 0.000 0.251 243 T C 0.879 175.503 174.700 -0.127 0.000 1.044 243 T CA 0.753 62.780 62.100 -0.122 0.000 1.154 243 T CB -0.068 68.739 68.868 -0.101 0.000 0.866 243 T HN 0.193 nan 8.240 nan 0.000 0.416 244 N N 2.222 120.849 118.700 -0.121 0.000 2.926 244 N HA 0.207 4.954 4.740 0.011 0.000 0.284 244 N C -0.928 174.495 175.510 -0.145 0.000 1.303 244 N CA 0.210 53.209 53.050 -0.085 0.000 1.062 244 N CB 0.016 38.483 38.487 -0.033 0.000 1.389 244 N HN 0.174 nan 8.380 nan 0.000 0.538 245 L N 0.965 122.048 121.223 -0.234 0.000 2.751 245 L HA 0.317 4.663 4.340 0.011 0.000 0.261 245 L C -2.462 174.186 176.870 -0.370 0.000 0.927 245 L CA -1.546 53.036 54.840 -0.429 0.000 0.968 245 L CB 2.352 44.083 42.059 -0.545 0.000 1.432 245 L HN -0.032 nan 8.230 nan 0.000 0.439 246 P HA 0.143 nan 4.420 nan 0.000 0.273 246 P C -0.912 176.243 177.300 -0.241 0.000 1.250 246 P CA -0.443 62.510 63.100 -0.245 0.000 0.793 246 P CB 0.576 32.176 31.700 -0.166 0.000 1.011 247 K N 1.251 121.562 120.400 -0.149 0.000 2.155 247 K HA 0.127 4.454 4.320 0.011 0.000 0.240 247 K C 0.527 177.034 176.600 -0.154 0.000 1.193 247 K CA 0.148 56.348 56.287 -0.145 0.000 1.104 247 K CB -1.267 31.177 32.500 -0.093 0.000 1.558 247 K HN 0.525 nan 8.250 nan 0.000 0.313 248 T N -0.769 113.624 114.554 -0.268 0.000 2.940 248 T HA 0.131 4.488 4.350 0.011 0.000 0.309 248 T C -1.395 173.105 174.700 -0.333 0.000 1.056 248 T CA -1.067 60.776 62.100 -0.429 0.000 1.137 248 T CB 0.749 68.963 68.868 -1.090 0.000 0.976 248 T HN 0.162 nan 8.240 nan 0.000 0.547 249 P HA 0.138 nan 4.420 nan 0.000 0.236 249 P C -0.207 177.115 177.300 0.037 0.000 1.177 249 P CA 0.363 63.457 63.100 -0.010 0.000 0.773 249 P CB -0.234 31.533 31.700 0.111 0.000 0.878 250 Y N -2.323 118.013 120.300 0.060 0.000 2.654 250 Y HA 0.764 5.321 4.550 0.011 0.000 0.327 250 Y C 0.182 176.134 175.900 0.087 0.000 1.122 250 Y CA -2.390 55.749 58.100 0.066 0.000 1.227 250 Y CB 0.033 38.541 38.460 0.080 0.000 1.370 250 Y HN -0.364 nan 8.280 nan 0.000 0.528 251 M N 1.885 121.661 119.600 0.295 0.000 2.264 251 M HA 0.351 4.838 4.480 0.011 0.000 0.352 251 M C -0.312 176.278 176.300 0.483 0.000 1.173 251 M CA -0.143 55.309 55.300 0.255 0.000 1.075 251 M CB 1.318 34.065 32.600 0.245 0.000 1.621 251 M HN 0.870 nan 8.290 nan 0.000 0.457 252 T N 3.484 118.251 114.554 0.355 0.000 2.882 252 T HA 0.208 4.565 4.350 0.011 0.000 0.287 252 T C 0.731 175.672 174.700 0.401 0.000 0.992 252 T CA -0.268 62.109 62.100 0.462 0.000 1.076 252 T CB 0.386 69.403 68.868 0.248 0.000 0.961 252 T HN 0.674 nan 8.240 nan 0.000 0.490 253 Y N 3.561 123.996 120.300 0.225 0.000 2.081 253 Y HA -0.147 4.410 4.550 0.011 0.000 0.280 253 Y C 2.681 178.489 175.900 -0.154 0.000 1.163 253 Y CA 2.684 60.459 58.100 -0.541 0.000 1.135 253 Y CB -0.729 37.538 38.460 -0.321 0.000 0.970 253 Y HN 0.722 nan 8.280 nan 0.000 0.498 254 T N -0.726 113.836 114.554 0.013 0.000 2.995 254 T HA 0.005 4.362 4.350 0.011 0.000 0.269 254 T C 1.817 176.498 174.700 -0.032 0.000 1.091 254 T CA 1.119 63.193 62.100 -0.043 0.000 1.128 254 T CB -0.833 68.193 68.868 0.263 0.000 0.891 254 T HN 0.559 nan 8.240 nan 0.000 0.492 255 G N -0.190 108.623 108.800 0.021 0.000 2.623 255 G HA2 0.260 4.227 3.960 0.011 0.000 0.214 255 G HA3 0.260 4.227 3.960 0.011 0.000 0.214 255 G C 1.646 176.611 174.900 0.109 0.000 1.138 255 G CA 0.699 45.828 45.100 0.047 0.000 0.794 255 G HN 0.559 nan 8.290 nan 0.000 0.535 256 A N 1.720 124.574 122.820 0.057 0.000 1.843 256 A HA 0.098 4.425 4.320 0.011 0.000 0.213 256 A C 2.375 180.029 177.584 0.116 0.000 1.202 256 A CA 1.259 53.380 52.037 0.140 0.000 0.607 256 A CB -0.510 18.558 19.000 0.114 0.000 0.847 256 A HN 0.590 nan 8.150 nan 0.000 0.445 257 I N -1.932 118.572 120.570 -0.110 0.000 2.264 257 I HA -0.189 3.988 4.170 0.011 0.000 0.248 257 I C 2.198 178.348 176.117 0.055 0.000 1.111 257 I CA 2.016 63.269 61.300 -0.078 0.000 1.382 257 I CB -0.338 37.513 38.000 -0.248 0.000 1.060 257 I HN 0.315 nan 8.210 nan 0.000 0.418 258 I N 0.025 120.640 120.570 0.075 0.000 2.676 258 I HA -0.221 3.955 4.170 0.011 0.000 0.259 258 I C 2.250 178.515 176.117 0.246 0.000 1.194 258 I CA 1.047 62.435 61.300 0.147 0.000 1.473 258 I CB -0.015 38.013 38.000 0.046 0.000 1.096 258 I HN 0.346 nan 8.210 nan 0.000 0.443 259 F N 0.533 120.580 119.950 0.163 0.000 2.262 259 F HA -0.077 4.457 4.527 0.012 0.000 0.292 259 F C 2.212 178.191 175.800 0.298 0.000 1.081 259 F CA 1.109 59.290 58.000 0.302 0.000 1.355 259 F CB -0.247 38.891 39.000 0.230 0.000 1.069 259 F HN -0.068 nan 8.300 nan 0.000 0.506 260 M N 0.341 120.025 119.600 0.141 0.000 2.149 260 M HA -0.203 4.284 4.480 0.011 0.000 0.261 260 M C 1.900 178.305 176.300 0.174 0.000 1.064 260 M CA 1.724 57.088 55.300 0.108 0.000 1.102 260 M CB -0.455 32.279 32.600 0.223 0.000 1.369 260 M HN 0.189 nan 8.290 nan 0.000 0.408 261 I N 0.041 120.662 120.570 0.084 0.000 2.335 261 I HA -0.310 3.867 4.170 0.011 0.000 0.251 261 I C 2.139 178.245 176.117 -0.019 0.000 1.129 261 I CA 1.529 62.782 61.300 -0.079 0.000 1.402 261 I CB -1.751 35.991 38.000 -0.431 0.000 1.069 261 I HN 0.300 nan 8.210 nan 0.000 0.424 262 Y N 0.624 120.917 120.300 -0.011 0.000 2.256 262 Y HA -0.215 4.341 4.550 0.010 0.000 0.288 262 Y C 2.348 178.300 175.900 0.086 0.000 1.155 262 Y CA 1.063 59.171 58.100 0.014 0.000 1.203 262 Y CB -0.535 37.882 38.460 -0.072 0.000 0.980 262 Y HN 0.075 nan 8.280 nan 0.000 0.530 263 L N -1.952 119.377 121.223 0.177 0.000 2.044 263 L HA -0.153 4.194 4.340 0.011 0.000 0.205 263 L C 2.042 179.031 176.870 0.199 0.000 1.075 263 L CA 1.471 56.392 54.840 0.135 0.000 0.747 263 L CB -1.488 40.574 42.059 0.004 0.000 0.903 263 L HN 0.076 nan 8.230 nan 0.000 0.435 264 F N -1.855 118.142 119.950 0.077 0.000 2.307 264 F HA -0.231 4.302 4.527 0.010 0.000 0.301 264 F C 2.083 177.925 175.800 0.070 0.000 1.076 264 F CA 1.116 59.129 58.000 0.021 0.000 1.383 264 F CB -0.687 38.284 39.000 -0.047 0.000 1.055 264 F HN 0.079 nan 8.300 nan 0.000 0.526 265 Y N -2.847 117.594 120.300 0.235 0.000 2.475 265 Y HA -0.086 4.470 4.550 0.010 0.000 0.289 265 Y C 2.080 178.134 175.900 0.256 0.000 1.121 265 Y CA 0.543 58.759 58.100 0.194 0.000 1.257 265 Y CB -0.362 38.169 38.460 0.118 0.000 1.026 265 Y HN 0.046 nan 8.280 nan 0.000 0.555 266 F N -0.262 119.840 119.950 0.252 0.000 2.188 266 F HA -0.087 4.447 4.527 0.013 0.000 0.289 266 F C 2.371 178.272 175.800 0.168 0.000 1.082 266 F CA 1.212 59.317 58.000 0.176 0.000 1.282 266 F CB -0.708 38.358 39.000 0.110 0.000 1.060 266 F HN -0.133 nan 8.300 nan 0.000 0.493 267 V N -0.394 119.645 119.914 0.208 0.000 2.490 267 V HA -0.095 4.032 4.120 0.011 0.000 0.250 267 V C 2.349 178.669 176.094 0.376 0.000 1.061 267 V CA 1.487 63.880 62.300 0.154 0.000 1.064 267 V CB -1.937 29.902 31.823 0.026 0.000 0.670 267 V HN 0.342 nan 8.190 nan 0.000 0.461 268 A N 0.637 123.776 122.820 0.532 0.000 1.859 268 A HA -0.144 4.182 4.320 0.011 0.000 0.217 268 A C 2.448 180.206 177.584 0.290 0.000 1.198 268 A CA 2.639 55.046 52.037 0.616 0.000 0.629 268 A CB -1.147 18.138 19.000 0.474 0.000 0.830 268 A HN 0.462 nan 8.150 nan 0.000 0.446 269 V N 0.580 120.585 119.914 0.151 0.000 2.255 269 V HA -0.280 3.846 4.120 0.011 0.000 0.247 269 V C 2.478 178.575 176.094 0.005 0.000 1.051 269 V CA 1.938 64.265 62.300 0.045 0.000 1.018 269 V CB -0.676 31.128 31.823 -0.032 0.000 0.641 269 V HN 0.533 nan 8.190 nan 0.000 0.445 270 I N -0.070 120.430 120.570 -0.115 0.000 2.091 270 I HA -0.307 3.870 4.170 0.011 0.000 0.240 270 I C 2.600 178.742 176.117 0.042 0.000 1.046 270 I CA 2.052 63.294 61.300 -0.096 0.000 1.306 270 I CB -1.329 36.602 38.000 -0.115 0.000 1.018 270 I HN 0.501 nan 8.210 nan 0.000 0.404 271 E N 1.150 121.422 120.200 0.120 0.000 2.013 271 E HA -0.214 4.143 4.350 0.011 0.000 0.202 271 E C 2.283 178.969 176.600 0.143 0.000 1.018 271 E CA 2.767 59.242 56.400 0.125 0.000 0.834 271 E CB -0.330 29.454 29.700 0.141 0.000 0.770 271 E HN 0.381 nan 8.360 nan 0.000 0.459 272 V N -0.492 119.538 119.914 0.193 0.000 2.453 272 V HA -0.213 3.913 4.120 0.011 0.000 0.252 272 V C 2.304 178.573 176.094 0.292 0.000 1.068 272 V CA 2.486 64.921 62.300 0.224 0.000 1.070 272 V CB -1.417 30.517 31.823 0.185 0.000 0.664 272 V HN 0.132 nan 8.190 nan 0.000 0.461 273 T N -0.221 114.486 114.554 0.254 0.000 2.915 273 T HA -0.032 4.324 4.350 0.011 0.000 0.269 273 T C 1.860 176.650 174.700 0.150 0.000 1.071 273 T CA 1.654 63.903 62.100 0.248 0.000 1.132 273 T CB 0.046 69.006 68.868 0.154 0.000 0.878 273 T HN 0.391 nan 8.240 nan 0.000 0.479 274 V N 1.145 121.135 119.914 0.127 0.000 2.500 274 V HA 0.005 4.131 4.120 0.011 0.000 0.243 274 V C 2.379 178.542 176.094 0.115 0.000 1.039 274 V CA 1.005 63.371 62.300 0.109 0.000 1.053 274 V CB -0.304 31.559 31.823 0.066 0.000 0.695 274 V HN 0.420 nan 8.190 nan 0.000 0.463 275 Q N -0.764 119.100 119.800 0.106 0.000 2.615 275 Q HA -0.259 4.088 4.340 0.011 0.000 0.220 275 Q C 1.606 177.678 176.000 0.120 0.000 0.981 275 Q CA 1.541 57.395 55.803 0.085 0.000 0.939 275 Q CB -0.050 28.739 28.738 0.085 0.000 0.982 275 Q HN 0.854 nan 8.270 nan 0.000 0.550 276 H N -1.639 117.432 119.070 0.001 0.000 2.408 276 H HA 0.007 4.566 4.556 0.006 0.000 0.271 276 H C 0.999 176.289 175.328 -0.064 0.000 0.957 276 H CA 0.461 56.457 56.048 -0.086 0.000 1.170 276 H CB -0.313 29.259 29.762 -0.316 0.000 1.458 276 H HN 0.268 nan 8.280 nan 0.000 0.491 277 Y N 0.701 120.935 120.300 -0.110 0.000 2.569 277 Y HA -0.080 4.477 4.550 0.013 0.000 0.293 277 Y C 1.340 177.162 175.900 -0.130 0.000 1.144 277 Y CA 1.008 59.026 58.100 -0.137 0.000 1.321 277 Y CB 0.142 38.567 38.460 -0.058 0.000 0.982 277 Y HN 0.235 nan 8.280 nan 0.000 0.558 278 L N -0.659 120.512 121.223 -0.087 0.000 2.286 278 L HA -0.052 4.294 4.340 0.011 0.000 0.203 278 L C 2.350 179.123 176.870 -0.162 0.000 1.068 278 L CA 0.669 55.439 54.840 -0.117 0.000 0.811 278 L CB -0.526 41.510 42.059 -0.038 0.000 0.989 278 L HN 0.014 nan 8.230 nan 0.000 0.467 279 K N 1.199 121.505 120.400 -0.158 0.000 2.097 279 K HA -0.143 4.184 4.320 0.011 0.000 0.206 279 K C 1.832 178.307 176.600 -0.209 0.000 1.049 279 K CA 1.859 58.056 56.287 -0.151 0.000 0.933 279 K CB 0.115 32.551 32.500 -0.105 0.000 0.717 279 K HN 0.300 nan 8.250 nan 0.000 0.442 280 V N -1.531 118.185 119.914 -0.330 0.000 3.306 280 V HA 0.085 4.211 4.120 0.011 0.000 0.264 280 V C 0.922 176.838 176.094 -0.296 0.000 1.149 280 V CA 0.785 62.891 62.300 -0.323 0.000 1.143 280 V CB 0.015 31.576 31.823 -0.436 0.000 0.767 280 V HN 0.119 nan 8.190 nan 0.000 0.476 281 E N 1.251 121.254 120.200 -0.328 0.000 2.303 281 E HA 0.234 4.591 4.350 0.011 0.000 0.211 281 E C 0.703 177.193 176.600 -0.184 0.000 1.223 281 E CA 0.143 56.364 56.400 -0.299 0.000 1.344 281 E CB -0.124 29.350 29.700 -0.377 0.000 1.299 281 E HN 0.670 nan 8.360 nan 0.000 0.441 282 S N 0.914 116.522 115.700 -0.152 0.000 3.311 282 S HA -0.255 4.222 4.470 0.011 0.000 0.373 282 S C 0.743 175.289 174.600 -0.091 0.000 0.945 282 S CA 0.941 59.077 58.200 -0.106 0.000 1.238 282 S CB -0.847 62.301 63.200 -0.087 0.000 0.893 282 S HN 0.513 nan 8.310 nan 0.000 0.478 283 Q N -0.949 118.792 119.800 -0.098 0.000 2.144 283 Q HA 0.188 4.535 4.340 0.011 0.000 0.305 283 Q C -2.221 173.738 176.000 -0.068 0.000 0.876 283 Q CA -1.330 54.427 55.803 -0.077 0.000 1.130 283 Q CB 0.586 29.277 28.738 -0.078 0.000 1.267 283 Q HN 0.242 nan 8.270 nan 0.000 0.433 284 P HA -0.087 nan 4.420 nan 0.000 0.234 284 P C 0.709 177.980 177.300 -0.048 0.000 1.162 284 P CA 0.988 64.054 63.100 -0.056 0.000 0.759 284 P CB 0.171 31.841 31.700 -0.050 0.000 0.813 285 A N 0.000 122.792 122.820 -0.047 0.000 1.855 285 A HA -0.182 4.144 4.320 0.011 0.000 0.215 285 A C 2.405 179.962 177.584 -0.045 0.000 1.191 285 A CA 1.626 53.637 52.037 -0.042 0.000 0.613 285 A CB -0.882 18.095 19.000 -0.038 0.000 0.829 285 A HN 0.030 nan 8.150 nan 0.000 0.442 286 R N -0.429 120.044 120.500 -0.045 0.000 2.073 286 R HA 0.105 4.452 4.340 0.011 0.000 0.229 286 R C 2.268 178.539 176.300 -0.049 0.000 1.120 286 R CA 1.470 57.544 56.100 -0.044 0.000 0.967 286 R CB -0.604 29.674 30.300 -0.036 0.000 0.862 286 R HN 0.424 nan 8.270 nan 0.000 0.436 287 A N 0.468 123.260 122.820 -0.048 0.000 1.851 287 A HA -0.127 4.200 4.320 0.011 0.000 0.216 287 A C 2.180 179.729 177.584 -0.058 0.000 1.195 287 A CA 1.905 53.916 52.037 -0.044 0.000 0.622 287 A CB -1.182 17.793 19.000 -0.041 0.000 0.831 287 A HN 0.439 nan 8.150 nan 0.000 0.444 288 A N -1.088 121.695 122.820 -0.061 0.000 2.255 288 A HA 0.206 4.533 4.320 0.011 0.000 0.206 288 A C 2.087 179.610 177.584 -0.102 0.000 1.193 288 A CA 1.443 53.433 52.037 -0.080 0.000 0.794 288 A CB -0.578 18.383 19.000 -0.065 0.000 0.794 288 A HN 0.520 nan 8.150 nan 0.000 0.481 289 S N -0.579 115.066 115.700 -0.092 0.000 2.404 289 S HA 0.028 4.504 4.470 0.011 0.000 0.223 289 S C 1.843 176.366 174.600 -0.129 0.000 1.040 289 S CA 0.726 58.866 58.200 -0.100 0.000 0.957 289 S CB -0.334 62.821 63.200 -0.074 0.000 0.826 289 S HN 0.525 nan 8.310 nan 0.000 0.491 290 I N 1.426 121.925 120.570 -0.119 0.000 2.127 290 I HA -0.193 3.984 4.170 0.011 0.000 0.241 290 I C 2.378 178.347 176.117 -0.246 0.000 1.075 290 I CA 1.650 62.861 61.300 -0.147 0.000 1.334 290 I CB -0.630 37.310 38.000 -0.100 0.000 1.040 290 I HN 0.349 nan 8.210 nan 0.000 0.405 291 T N 0.195 114.610 114.554 -0.231 0.000 2.803 291 T HA -0.182 4.174 4.350 0.011 0.000 0.269 291 T C 2.044 176.483 174.700 -0.436 0.000 1.052 291 T CA 0.919 62.826 62.100 -0.322 0.000 1.136 291 T CB -0.231 68.529 68.868 -0.180 0.000 0.864 291 T HN 0.167 nan 8.240 nan 0.000 0.467 292 R N 1.021 121.324 120.500 -0.329 0.000 2.092 292 R HA 0.143 4.490 4.340 0.011 0.000 0.231 292 R C 2.590 178.686 176.300 -0.341 0.000 1.119 292 R CA 1.361 57.261 56.100 -0.332 0.000 0.970 292 R CB -0.902 29.269 30.300 -0.215 0.000 0.864 292 R HN 0.459 nan 8.270 nan 0.000 0.440 293 A N -0.067 122.570 122.820 -0.306 0.000 1.873 293 A HA -0.100 4.227 4.320 0.011 0.000 0.215 293 A C 2.342 179.700 177.584 -0.377 0.000 1.186 293 A CA 1.717 53.595 52.037 -0.265 0.000 0.616 293 A CB -0.624 18.261 19.000 -0.192 0.000 0.823 293 A HN 0.311 nan 8.150 nan 0.000 0.442 294 S N 0.356 115.685 115.700 -0.619 0.000 2.372 294 S HA -0.261 4.215 4.470 0.011 0.000 0.227 294 S C 1.898 175.915 174.600 -0.971 0.000 1.044 294 S CA 1.865 59.407 58.200 -1.097 0.000 1.050 294 S CB -0.519 61.355 63.200 -2.209 0.000 0.901 294 S HN 0.786 nan 8.310 nan 0.000 0.447 295 R N 0.359 120.367 120.500 -0.821 0.000 2.377 295 R HA 0.081 4.427 4.340 0.011 0.000 0.207 295 R C 1.141 177.331 176.300 -0.182 0.000 1.075 295 R CA 0.845 56.657 56.100 -0.480 0.000 1.035 295 R CB -0.258 29.419 30.300 -1.038 0.000 0.857 295 R HN 0.357 nan 8.270 nan 0.000 0.475 296 I N -0.060 120.387 120.570 -0.204 0.000 4.033 296 I HA 0.166 4.343 4.170 0.011 0.000 0.296 296 I C 2.230 178.323 176.117 -0.041 0.000 1.210 296 I CA 0.642 61.892 61.300 -0.083 0.000 1.341 296 I CB -0.706 37.251 38.000 -0.071 0.000 1.369 296 I HN 0.181 nan 8.210 nan 0.000 0.453 297 A N 1.454 124.247 122.820 -0.044 0.000 1.841 297 A HA -0.205 4.122 4.320 0.011 0.000 0.216 297 A C 2.249 179.935 177.584 0.170 0.000 1.199 297 A CA 1.573 53.646 52.037 0.060 0.000 0.621 297 A CB -1.249 17.798 19.000 0.078 0.000 0.835 297 A HN 0.263 nan 8.150 nan 0.000 0.445 298 F N 0.352 120.216 119.950 -0.143 0.000 2.032 298 F HA -0.220 4.315 4.527 0.013 0.000 0.297 298 F C -0.072 175.704 175.800 -0.040 0.000 1.125 298 F CA 2.226 60.191 58.000 -0.059 0.000 1.202 298 F CB -1.424 37.459 39.000 -0.195 0.000 0.958 298 F HN 0.205 nan 8.300 nan 0.000 0.491 299 P HA -0.149 nan 4.420 nan 0.000 0.215 299 P C 1.754 179.178 177.300 0.206 0.000 1.153 299 P CA 1.448 64.549 63.100 0.001 0.000 0.853 299 P CB -0.092 31.554 31.700 -0.091 0.000 0.788 300 V N -0.239 119.760 119.914 0.142 0.000 2.223 300 V HA -0.202 3.924 4.120 0.011 0.000 0.244 300 V C 2.472 178.686 176.094 0.200 0.000 1.045 300 V CA 1.964 64.348 62.300 0.140 0.000 1.000 300 V CB -1.394 30.479 31.823 0.083 0.000 0.635 300 V HN -0.072 nan 8.190 nan 0.000 0.445 301 V N -0.422 119.628 119.914 0.228 0.000 2.568 301 V HA -0.278 3.848 4.120 0.011 0.000 0.253 301 V C 2.070 178.433 176.094 0.448 0.000 1.072 301 V CA 2.254 64.710 62.300 0.260 0.000 1.084 301 V CB -0.960 30.965 31.823 0.170 0.000 0.676 301 V HN 0.525 nan 8.190 nan 0.000 0.469 302 F N 1.187 121.380 119.950 0.404 0.000 2.025 302 F HA -0.115 4.419 4.527 0.012 0.000 0.291 302 F C 2.181 178.055 175.800 0.124 0.000 1.150 302 F CA 1.900 60.016 58.000 0.193 0.000 1.166 302 F CB -0.715 38.295 39.000 0.018 0.000 0.995 302 F HN 0.135 nan 8.300 nan 0.000 0.474 303 L N 0.618 121.915 121.223 0.124 0.000 2.064 303 L HA -0.231 4.115 4.340 0.011 0.000 0.216 303 L C 2.140 178.988 176.870 -0.036 0.000 1.077 303 L CA 2.051 56.887 54.840 -0.007 0.000 0.766 303 L CB -1.470 40.667 42.059 0.129 0.000 0.890 303 L HN 0.371 nan 8.230 nan 0.000 0.435 304 L N 0.252 121.502 121.223 0.046 0.000 1.990 304 L HA -0.175 4.171 4.340 0.011 0.000 0.213 304 L C 2.608 179.494 176.870 0.027 0.000 1.072 304 L CA 2.337 57.204 54.840 0.045 0.000 0.755 304 L CB -1.116 40.990 42.059 0.079 0.000 0.889 304 L HN 0.403 nan 8.230 nan 0.000 0.432 305 A N -1.211 121.633 122.820 0.040 0.000 2.019 305 A HA -0.202 4.125 4.320 0.011 0.000 0.219 305 A C 2.035 179.607 177.584 -0.020 0.000 1.164 305 A CA 1.857 53.925 52.037 0.053 0.000 0.644 305 A CB -0.770 18.324 19.000 0.157 0.000 0.805 305 A HN 0.591 nan 8.150 nan 0.000 0.449 306 N N -0.099 118.501 118.700 -0.167 0.000 2.216 306 N HA -0.008 4.739 4.740 0.011 0.000 0.183 306 N C 1.453 176.963 175.510 0.001 0.000 1.017 306 N CA 1.215 54.173 53.050 -0.152 0.000 0.861 306 N CB -0.353 37.936 38.487 -0.330 0.000 0.986 306 N HN 0.529 nan 8.380 nan 0.000 0.428 307 I N 0.579 121.152 120.570 0.004 0.000 2.208 307 I HA -0.238 3.938 4.170 0.011 0.000 0.245 307 I C 1.516 177.713 176.117 0.133 0.000 1.097 307 I CA 0.678 62.011 61.300 0.056 0.000 1.363 307 I CB -0.236 37.778 38.000 0.023 0.000 1.051 307 I HN 0.118 nan 8.210 nan 0.000 0.413 308 I N 0.008 120.647 120.570 0.115 0.000 2.142 308 I HA -0.266 3.910 4.170 0.011 0.000 0.240 308 I C 2.533 178.825 176.117 0.293 0.000 1.078 308 I CA 1.648 63.052 61.300 0.174 0.000 1.343 308 I CB -1.309 36.768 38.000 0.130 0.000 1.046 308 I HN 0.229 nan 8.210 nan 0.000 0.405 309 L N 1.251 122.625 121.223 0.251 0.000 2.005 309 L HA -0.084 4.262 4.340 0.011 0.000 0.207 309 L C 2.673 179.843 176.870 0.499 0.000 1.072 309 L CA 2.167 57.216 54.840 0.348 0.000 0.744 309 L CB -0.977 41.214 42.059 0.219 0.000 0.895 309 L HN 0.220 nan 8.230 nan 0.000 0.433 310 A N -1.009 122.050 122.820 0.398 0.000 1.917 310 A HA -0.323 4.004 4.320 0.011 0.000 0.219 310 A C 2.318 180.139 177.584 0.395 0.000 1.182 310 A CA 2.128 54.399 52.037 0.390 0.000 0.633 310 A CB -1.268 17.797 19.000 0.108 0.000 0.819 310 A HN 0.543 nan 8.150 nan 0.000 0.448 311 F N 0.117 120.199 119.950 0.221 0.000 2.134 311 F HA -0.162 4.372 4.527 0.011 0.000 0.299 311 F C 1.801 177.782 175.800 0.300 0.000 1.097 311 F CA 1.753 59.880 58.000 0.213 0.000 1.264 311 F CB -0.344 38.740 39.000 0.140 0.000 1.001 311 F HN 0.189 nan 8.300 nan 0.000 0.479 312 L N -0.434 121.010 121.223 0.368 0.000 2.089 312 L HA -0.241 4.105 4.340 0.011 0.000 0.213 312 L C 1.785 178.738 176.870 0.138 0.000 1.079 312 L CA 1.914 56.885 54.840 0.218 0.000 0.758 312 L CB -1.039 41.225 42.059 0.342 0.000 0.891 312 L HN 0.192 nan 8.230 nan 0.000 0.433 313 F N -2.208 117.868 119.950 0.211 0.000 2.204 313 F HA 0.015 4.549 4.527 0.011 0.000 0.276 313 F C 2.049 177.876 175.800 0.045 0.000 1.085 313 F CA 1.239 59.352 58.000 0.188 0.000 1.160 313 F CB -0.884 38.337 39.000 0.369 0.000 1.091 313 F HN -0.106 nan 8.300 nan 0.000 0.522 314 F N 0.198 120.209 119.950 0.101 0.000 2.163 314 F HA 0.090 4.623 4.527 0.011 0.000 0.297 314 F C 2.606 178.332 175.800 -0.123 0.000 1.094 314 F CA 1.002 58.970 58.000 -0.052 0.000 1.290 314 F CB -1.700 37.215 39.000 -0.140 0.000 1.017 314 F HN 0.006 nan 8.300 nan 0.000 0.483 315 G N -1.296 107.510 108.800 0.009 0.000 2.559 315 G HA2 -0.120 3.847 3.960 0.011 0.000 0.216 315 G HA3 -0.120 3.847 3.960 0.011 0.000 0.216 315 G C 0.258 174.887 174.900 -0.452 0.000 1.126 315 G CA 0.323 45.258 45.100 -0.275 0.000 0.778 315 G HN 0.279 nan 8.290 nan 0.000 0.543 316 F N 0.000 119.651 119.950 -0.498 0.000 2.286 316 F HA 0.000 4.533 4.527 0.011 0.000 0.279 316 F CA 0.000 57.788 58.000 -0.353 0.000 1.383 316 F CB 0.000 38.780 39.000 -0.367 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574