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 2esl_1_C DATA FIRST_RESID 32 DATA SEQUENCE RGPSVTAKVF FDVRIGDKDV GRIVIGLFGK VVPKTVENFV ALATGEKGYG DATA SEQUENCE YKGSKFHRVI KDFMIQGGDI TTGDGTGGVS IYGETFPDEN FKLKHYGIGW DATA SEQUENCE VSMANAGPDT NGSQFFITLT KPTWLDGKHV VFGKVIDGMT VVHSIELQAT DATA SEQUENCE DGHDRPLTNC SIINSGKIDV KTPFVVEIAD W 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.325 176.300 0.042 0.000 0.893 32 R CA 0.000 56.152 56.100 0.087 0.000 0.921 32 R CB 0.000 30.384 30.300 0.141 0.000 0.687 33 G N 0.854 109.648 108.800 -0.009 0.000 2.352 33 G HA2 0.287 4.248 3.960 0.002 0.000 0.302 33 G HA3 0.287 4.248 3.960 0.002 0.000 0.302 33 G C -3.278 171.208 174.900 -0.689 0.000 1.370 33 G CA -0.858 43.917 45.100 -0.541 0.000 0.918 33 G HN 0.505 nan 8.290 nan 0.000 0.610 34 P HA 0.452 nan 4.420 nan 0.000 0.274 34 P C -0.304 176.934 177.300 -0.105 0.000 1.237 34 P CA -0.064 62.711 63.100 -0.541 0.000 0.793 34 P CB 1.438 32.610 31.700 -0.880 0.000 0.977 35 S N 0.224 115.970 115.700 0.077 0.000 2.489 35 S HA 0.311 4.782 4.470 0.002 0.000 0.291 35 S C 0.081 174.662 174.600 -0.032 0.000 1.151 35 S CA -0.768 57.441 58.200 0.016 0.000 1.082 35 S CB 0.980 64.176 63.200 -0.006 0.000 1.019 35 S HN 0.450 nan 8.310 nan 0.000 0.492 36 V N 3.037 122.686 119.914 -0.442 0.000 2.508 36 V HA 0.489 4.610 4.120 0.002 0.000 0.281 36 V C 0.785 176.591 176.094 -0.480 0.000 1.041 36 V CA 0.435 62.321 62.300 -0.689 0.000 1.016 36 V CB 0.676 31.877 31.823 -1.037 0.000 0.984 36 V HN 1.048 nan 8.190 nan 0.000 0.478 37 T N 2.238 116.616 114.554 -0.293 0.000 3.003 37 T HA 0.711 5.062 4.350 0.002 0.000 0.261 37 T C 0.411 175.039 174.700 -0.120 0.000 1.003 37 T CA 0.392 62.399 62.100 -0.154 0.000 0.917 37 T CB 0.326 69.151 68.868 -0.071 0.000 1.084 37 T HN 1.691 nan 8.240 nan 0.000 0.522 38 A N 0.744 123.469 122.820 -0.158 0.000 2.606 38 A HA 0.782 5.103 4.320 0.002 0.000 0.293 38 A C -1.562 175.952 177.584 -0.117 0.000 1.082 38 A CA -1.079 50.900 52.037 -0.096 0.000 0.685 38 A CB 1.632 20.601 19.000 -0.051 0.000 1.284 38 A HN 0.255 nan 8.150 nan 0.000 0.408 39 K N 0.164 120.530 120.400 -0.057 0.000 2.385 39 K HA 0.739 5.060 4.320 0.002 0.000 0.248 39 K C -1.423 175.165 176.600 -0.019 0.000 0.955 39 K CA -0.751 55.508 56.287 -0.046 0.000 0.816 39 K CB 2.680 35.174 32.500 -0.010 0.000 1.250 39 K HN 0.376 nan 8.250 nan 0.000 0.434 40 V N 3.031 122.915 119.914 -0.050 0.000 2.680 40 V HA 0.536 4.657 4.120 0.002 0.000 0.309 40 V C -1.067 174.901 176.094 -0.211 0.000 1.052 40 V CA -0.794 61.404 62.300 -0.170 0.000 0.908 40 V CB 1.268 32.954 31.823 -0.227 0.000 1.001 40 V HN 0.693 nan 8.190 nan 0.000 0.431 41 F N 2.662 122.422 119.950 -0.317 0.000 2.538 41 F HA 0.904 5.432 4.527 0.002 0.000 0.325 41 F C -1.475 174.134 175.800 -0.318 0.000 1.066 41 F CA -1.226 56.615 58.000 -0.265 0.000 0.946 41 F CB 1.431 40.376 39.000 -0.091 0.000 1.199 41 F HN 0.237 nan 8.300 nan 0.000 0.473 42 F N 1.659 121.700 119.950 0.150 0.000 2.499 42 F HA 0.341 4.870 4.527 0.002 0.000 0.333 42 F C -0.570 175.382 175.800 0.254 0.000 1.138 42 F CA -1.310 56.754 58.000 0.108 0.000 0.945 42 F CB 1.317 40.410 39.000 0.155 0.000 1.181 42 F HN 0.457 nan 8.300 nan 0.000 0.435 43 D N 3.069 123.743 120.400 0.456 0.000 2.277 43 D HA 0.393 5.035 4.640 0.002 0.000 0.249 43 D C -0.434 176.018 176.300 0.253 0.000 1.134 43 D CA 0.139 54.336 54.000 0.329 0.000 0.863 43 D CB 2.237 43.214 40.800 0.295 0.000 1.143 43 D HN 0.124 nan 8.370 nan 0.000 0.458 44 V N 3.353 123.395 119.914 0.213 0.000 2.495 44 V HA 0.427 4.549 4.120 0.002 0.000 0.298 44 V C 0.283 176.454 176.094 0.129 0.000 1.031 44 V CA -0.793 61.620 62.300 0.188 0.000 0.871 44 V CB 2.139 34.085 31.823 0.206 0.000 0.988 44 V HN 0.352 nan 8.190 nan 0.000 0.432 45 R N 4.055 124.622 120.500 0.113 0.000 2.534 45 R HA 0.712 5.053 4.340 0.002 0.000 0.301 45 R C -1.486 174.860 176.300 0.076 0.000 0.961 45 R CA -0.658 55.491 56.100 0.082 0.000 0.871 45 R CB 1.574 31.916 30.300 0.070 0.000 1.170 45 R HN 0.723 nan 8.270 nan 0.000 0.446 46 I N 5.233 125.837 120.570 0.058 0.000 2.390 46 I HA 0.282 4.453 4.170 0.002 0.000 0.283 46 I C 1.004 177.143 176.117 0.037 0.000 1.016 46 I CA -0.138 61.191 61.300 0.049 0.000 1.151 46 I CB 1.548 39.570 38.000 0.036 0.000 1.293 46 I HN 1.048 nan 8.210 nan 0.000 0.458 47 G N 5.709 114.531 108.800 0.036 0.000 2.634 47 G HA2 -0.316 3.646 3.960 0.002 0.000 0.318 47 G HA3 -0.316 3.646 3.960 0.002 0.000 0.318 47 G C 0.584 175.501 174.900 0.028 0.000 1.207 47 G CA 0.600 45.718 45.100 0.029 0.000 0.987 47 G HN 0.592 nan 8.290 nan 0.000 0.547 48 D N 1.856 122.271 120.400 0.024 0.000 2.339 48 D HA 0.146 4.787 4.640 0.002 0.000 0.217 48 D C 0.548 176.862 176.300 0.024 0.000 1.050 48 D CA 0.569 54.583 54.000 0.022 0.000 0.856 48 D CB 0.231 41.041 40.800 0.018 0.000 0.922 48 D HN 0.249 nan 8.370 nan 0.000 0.518 49 K N 1.509 121.925 120.400 0.026 0.000 2.244 49 K HA 0.245 4.567 4.320 0.002 0.000 0.260 49 K C -0.410 176.212 176.600 0.036 0.000 0.951 49 K CA -0.536 55.767 56.287 0.026 0.000 0.826 49 K CB 2.099 34.611 32.500 0.021 0.000 1.108 49 K HN -0.111 nan 8.250 nan 0.000 0.433 50 D N 2.763 123.185 120.400 0.037 0.000 2.325 50 D HA 0.024 4.665 4.640 0.002 0.000 0.251 50 D C 1.259 177.585 176.300 0.044 0.000 1.196 50 D CA 0.023 54.051 54.000 0.047 0.000 0.866 50 D CB 1.468 42.295 40.800 0.045 0.000 1.101 50 D HN 0.275 nan 8.370 nan 0.000 0.476 51 V N 0.497 120.443 119.914 0.053 0.000 3.590 51 V HA 0.444 4.565 4.120 0.002 0.000 0.265 51 V C 0.926 177.051 176.094 0.052 0.000 1.239 51 V CA 0.700 63.027 62.300 0.045 0.000 1.117 51 V CB -0.113 31.733 31.823 0.038 0.000 0.818 51 V HN 0.754 nan 8.190 nan 0.000 0.451 52 G N 0.510 109.351 108.800 0.070 0.000 2.343 52 G HA2 0.067 4.028 3.960 0.002 0.000 0.562 52 G HA3 0.067 4.028 3.960 0.002 0.000 0.562 52 G C -0.818 174.149 174.900 0.111 0.000 1.269 52 G CA -0.400 44.744 45.100 0.073 0.000 1.011 52 G HN 0.589 nan 8.290 nan 0.000 0.498 53 R N -0.378 120.183 120.500 0.102 0.000 2.393 53 R HA 0.705 5.047 4.340 0.002 0.000 0.310 53 R C -0.198 176.186 176.300 0.141 0.000 0.968 53 R CA -0.820 55.368 56.100 0.147 0.000 0.867 53 R CB 0.704 31.060 30.300 0.093 0.000 1.124 53 R HN 0.478 nan 8.270 nan 0.000 0.450 54 I N 4.763 125.456 120.570 0.206 0.000 2.331 54 I HA 0.253 4.425 4.170 0.002 0.000 0.292 54 I C -0.537 175.653 176.117 0.121 0.000 0.998 54 I CA -0.880 60.522 61.300 0.170 0.000 1.267 54 I CB 1.851 40.014 38.000 0.273 0.000 1.386 54 I HN 0.286 nan 8.210 nan 0.000 0.476 55 V N 7.724 127.669 119.914 0.052 0.000 2.409 55 V HA 0.450 4.571 4.120 0.002 0.000 0.291 55 V C -0.053 176.011 176.094 -0.050 0.000 1.020 55 V CA -0.470 61.836 62.300 0.010 0.000 0.848 55 V CB 1.766 33.599 31.823 0.016 0.000 0.990 55 V HN 0.475 nan 8.190 nan 0.000 0.430 56 I N 3.922 124.433 120.570 -0.098 0.000 2.362 56 I HA 0.542 4.713 4.170 0.002 0.000 0.289 56 I C 0.916 176.913 176.117 -0.201 0.000 0.994 56 I CA -0.297 60.905 61.300 -0.164 0.000 1.158 56 I CB 1.757 39.658 38.000 -0.165 0.000 1.315 56 I HN 0.717 nan 8.210 nan 0.000 0.451 57 G N 7.022 115.645 108.800 -0.294 0.000 2.390 57 G HA2 0.618 4.580 3.960 0.002 0.000 0.270 57 G HA3 0.618 4.580 3.960 0.002 0.000 0.270 57 G C -0.707 173.796 174.900 -0.662 0.000 1.211 57 G CA -0.387 44.460 45.100 -0.421 0.000 0.842 57 G HN 0.448 nan 8.290 nan 0.000 0.519 58 L N 1.057 121.921 121.223 -0.598 0.000 2.346 58 L HA 0.410 4.751 4.340 0.002 0.000 0.276 58 L C -0.774 175.749 176.870 -0.577 0.000 1.006 58 L CA -0.787 53.748 54.840 -0.508 0.000 0.817 58 L CB 2.169 44.146 42.059 -0.137 0.000 1.272 58 L HN 0.429 nan 8.230 nan 0.000 0.421 59 F N 1.440 121.377 119.950 -0.021 0.000 2.573 59 F HA 0.257 4.786 4.527 0.003 0.000 0.349 59 F C 1.479 177.303 175.800 0.038 0.000 1.213 59 F CA -0.598 57.394 58.000 -0.013 0.000 1.300 59 F CB 0.253 39.261 39.000 0.013 0.000 1.661 59 F HN 0.618 nan 8.300 nan 0.000 0.616 60 G N 1.236 110.090 108.800 0.091 0.000 2.471 60 G HA2 -0.208 3.753 3.960 0.002 0.000 0.219 60 G HA3 -0.208 3.753 3.960 0.002 0.000 0.219 60 G C 1.819 176.777 174.900 0.096 0.000 1.125 60 G CA 0.320 45.469 45.100 0.081 0.000 0.775 60 G HN 0.459 nan 8.290 nan 0.000 0.548 61 K N 0.704 121.174 120.400 0.116 0.000 2.400 61 K HA 0.157 4.479 4.320 0.002 0.000 0.194 61 K C 1.639 178.329 176.600 0.151 0.000 1.033 61 K CA 0.501 56.857 56.287 0.115 0.000 1.021 61 K CB 0.090 32.653 32.500 0.104 0.000 0.808 61 K HN 0.231 nan 8.250 nan 0.000 0.505 62 V N 1.283 121.318 119.914 0.202 0.000 2.492 62 V HA -0.032 4.089 4.120 0.002 0.000 0.241 62 V C 1.244 177.439 176.094 0.169 0.000 1.041 62 V CA 0.852 63.285 62.300 0.223 0.000 1.057 62 V CB 0.765 32.767 31.823 0.298 0.000 0.711 62 V HN 0.287 nan 8.190 nan 0.000 0.468 63 V N -1.731 118.289 119.914 0.177 0.000 2.384 63 V HA 0.397 4.519 4.120 0.002 0.000 0.257 63 V C -1.748 174.416 176.094 0.116 0.000 0.969 63 V CA -1.335 61.048 62.300 0.140 0.000 0.910 63 V CB 0.520 32.452 31.823 0.182 0.000 1.150 63 V HN 0.211 nan 8.190 nan 0.000 0.481 64 P HA -0.182 nan 4.420 nan 0.000 0.216 64 P C 1.510 178.839 177.300 0.048 0.000 1.150 64 P CA 1.564 64.700 63.100 0.060 0.000 0.837 64 P CB 0.590 32.314 31.700 0.040 0.000 0.786 65 K N -0.415 119.999 120.400 0.024 0.000 2.062 65 K HA -0.066 4.255 4.320 0.002 0.000 0.205 65 K C 1.958 178.580 176.600 0.037 0.000 1.051 65 K CA 1.717 57.993 56.287 -0.019 0.000 0.941 65 K CB -0.554 31.847 32.500 -0.165 0.000 0.719 65 K HN -0.026 nan 8.250 nan 0.000 0.440 66 T N 0.763 115.383 114.554 0.109 0.000 2.746 66 T HA -0.113 4.239 4.350 0.002 0.000 0.267 66 T C 1.881 176.561 174.700 -0.033 0.000 1.039 66 T CA 1.463 63.645 62.100 0.137 0.000 1.142 66 T CB -0.173 68.773 68.868 0.130 0.000 0.866 66 T HN 0.005 nan 8.240 nan 0.000 0.444 67 V N 1.297 121.225 119.914 0.023 0.000 2.358 67 V HA -0.149 3.972 4.120 0.002 0.000 0.246 67 V C 2.559 178.692 176.094 0.064 0.000 1.047 67 V CA 1.658 63.994 62.300 0.059 0.000 1.035 67 V CB -0.581 31.303 31.823 0.100 0.000 0.658 67 V HN 0.524 nan 8.190 nan 0.000 0.452 68 E N 0.566 120.790 120.200 0.041 0.000 2.070 68 E HA -0.336 4.015 4.350 0.002 0.000 0.197 68 E C 2.087 178.645 176.600 -0.070 0.000 1.004 68 E CA 1.959 58.361 56.400 0.004 0.000 0.805 68 E CB -0.185 29.540 29.700 0.042 0.000 0.744 68 E HN 0.666 nan 8.360 nan 0.000 0.451 69 N N -0.402 118.242 118.700 -0.094 0.000 2.036 69 N HA -0.224 4.518 4.740 0.002 0.000 0.195 69 N C 1.686 177.152 175.510 -0.073 0.000 1.037 69 N CA 1.662 54.589 53.050 -0.205 0.000 0.855 69 N CB -0.411 37.945 38.487 -0.219 0.000 1.033 69 N HN 0.180 nan 8.380 nan 0.000 0.423 70 F N 0.306 120.181 119.950 -0.124 0.000 2.134 70 F HA -0.081 4.448 4.527 0.003 0.000 0.299 70 F C 2.110 177.910 175.800 -0.000 0.000 1.097 70 F CA 1.021 59.015 58.000 -0.011 0.000 1.264 70 F CB -0.456 38.488 39.000 -0.093 0.000 1.001 70 F HN -0.073 nan 8.300 nan 0.000 0.479 71 V N 0.331 120.273 119.914 0.046 0.000 2.261 71 V HA -0.312 3.809 4.120 0.002 0.000 0.246 71 V C 2.723 178.712 176.094 -0.175 0.000 1.047 71 V CA 1.836 64.095 62.300 -0.069 0.000 1.015 71 V CB -1.540 30.272 31.823 -0.018 0.000 0.642 71 V HN 0.454 nan 8.190 nan 0.000 0.446 72 A N -0.144 122.561 122.820 -0.191 0.000 1.908 72 A HA -0.202 4.120 4.320 0.002 0.000 0.218 72 A C 2.190 179.564 177.584 -0.350 0.000 1.181 72 A CA 2.037 53.917 52.037 -0.262 0.000 0.627 72 A CB -0.629 18.196 19.000 -0.292 0.000 0.818 72 A HN 0.530 nan 8.150 nan 0.000 0.445 73 L N -0.997 119.977 121.223 -0.414 0.000 2.141 73 L HA -0.153 4.189 4.340 0.002 0.000 0.209 73 L C 3.010 179.581 176.870 -0.499 0.000 1.094 73 L CA 0.860 55.336 54.840 -0.606 0.000 0.763 73 L CB -0.529 40.934 42.059 -0.994 0.000 0.908 73 L HN 0.440 nan 8.230 nan 0.000 0.437 74 A N 0.291 122.922 122.820 -0.315 0.000 1.930 74 A HA -0.181 4.141 4.320 0.002 0.000 0.217 74 A C 2.454 179.913 177.584 -0.207 0.000 1.175 74 A CA 2.075 54.013 52.037 -0.164 0.000 0.627 74 A CB -0.819 17.988 19.000 -0.323 0.000 0.815 74 A HN 0.494 nan 8.150 nan 0.000 0.443 75 T N -4.356 110.067 114.554 -0.219 0.000 3.014 75 T HA 0.335 4.687 4.350 0.002 0.000 0.263 75 T C 1.591 176.187 174.700 -0.172 0.000 1.078 75 T CA 1.258 63.253 62.100 -0.174 0.000 1.135 75 T CB -0.264 68.515 68.868 -0.149 0.000 0.895 75 T HN 1.707 nan 8.240 nan 0.000 0.480 76 G N 2.273 110.933 108.800 -0.233 0.000 2.162 76 G HA2 -0.360 3.601 3.960 0.002 0.000 0.260 76 G HA3 -0.360 3.601 3.960 0.002 0.000 0.260 76 G C 0.702 175.437 174.900 -0.275 0.000 0.976 76 G CA 0.676 45.624 45.100 -0.253 0.000 0.655 76 G HN 0.801 nan 8.290 nan 0.000 0.533 77 E N -0.049 119.997 120.200 -0.257 0.000 2.331 77 E HA -0.130 4.221 4.350 0.002 0.000 0.199 77 E C 1.737 178.184 176.600 -0.255 0.000 1.008 77 E CA 1.114 57.386 56.400 -0.214 0.000 0.843 77 E CB -0.134 29.461 29.700 -0.175 0.000 0.761 77 E HN 0.370 nan 8.360 nan 0.000 0.507 78 K N -0.150 119.998 120.400 -0.420 0.000 2.426 78 K HA 0.104 4.425 4.320 0.002 0.000 0.193 78 K C 1.261 177.661 176.600 -0.333 0.000 1.028 78 K CA 0.764 56.789 56.287 -0.437 0.000 1.047 78 K CB 1.040 33.150 32.500 -0.650 0.000 0.821 78 K HN 0.407 nan 8.250 nan 0.000 0.513 79 G N 0.978 109.594 108.800 -0.307 0.000 2.192 79 G HA2 -0.218 3.743 3.960 0.002 0.000 0.193 79 G HA3 -0.218 3.743 3.960 0.002 0.000 0.193 79 G C -0.215 174.715 174.900 0.050 0.000 0.999 79 G CA 0.111 45.174 45.100 -0.063 0.000 0.659 79 G HN 0.337 nan 8.290 nan 0.000 0.503 80 Y N -2.157 118.080 120.300 -0.105 0.000 2.624 80 Y HA 0.767 5.318 4.550 0.002 0.000 0.334 80 Y C 0.419 176.218 175.900 -0.168 0.000 1.155 80 Y CA -0.752 57.279 58.100 -0.114 0.000 1.046 80 Y CB 0.952 39.349 38.460 -0.105 0.000 1.316 80 Y HN 1.188 nan 8.280 nan 0.000 0.457 81 G N -0.298 108.458 108.800 -0.074 0.000 2.348 81 G HA2 0.197 4.159 3.960 0.002 0.000 0.296 81 G HA3 0.197 4.159 3.960 0.002 0.000 0.296 81 G C -1.419 173.379 174.900 -0.170 0.000 1.258 81 G CA -0.680 44.266 45.100 -0.257 0.000 0.868 81 G HN 0.515 nan 8.290 nan 0.000 0.488 82 Y N 0.622 120.888 120.300 -0.056 0.000 2.420 82 Y HA 0.262 4.814 4.550 0.002 0.000 0.292 82 Y C 1.934 177.786 175.900 -0.080 0.000 1.119 82 Y CA 0.661 58.722 58.100 -0.064 0.000 1.229 82 Y CB 0.070 38.485 38.460 -0.075 0.000 1.026 82 Y HN 0.354 nan 8.280 nan 0.000 0.554 83 K N 0.379 120.832 120.400 0.089 0.000 2.511 83 K HA 0.128 4.449 4.320 0.002 0.000 0.280 83 K C 1.225 177.842 176.600 0.028 0.000 1.008 83 K CA 1.158 57.472 56.287 0.045 0.000 1.050 83 K CB -0.158 32.354 32.500 0.019 0.000 0.889 83 K HN 0.535 nan 8.250 nan 0.000 0.484 84 G N 2.217 111.029 108.800 0.019 0.000 2.225 84 G HA2 -0.334 3.628 3.960 0.002 0.000 0.254 84 G HA3 -0.334 3.628 3.960 0.002 0.000 0.254 84 G C 0.126 175.021 174.900 -0.008 0.000 0.988 84 G CA 0.483 45.589 45.100 0.010 0.000 0.625 84 G HN 0.893 nan 8.290 nan 0.000 0.527 85 S N -0.336 115.351 115.700 -0.022 0.000 2.634 85 S HA 0.751 5.223 4.470 0.002 0.000 0.261 85 S C 0.088 174.609 174.600 -0.132 0.000 1.271 85 S CA 0.181 58.347 58.200 -0.056 0.000 0.985 85 S CB 1.972 65.160 63.200 -0.020 0.000 0.968 85 S HN 0.524 nan 8.310 nan 0.000 0.568 86 K N -0.700 119.607 120.400 -0.154 0.000 2.444 86 K HA 0.440 4.761 4.320 0.002 0.000 0.252 86 K C -1.530 174.889 176.600 -0.301 0.000 0.993 86 K CA -0.638 55.559 56.287 -0.151 0.000 0.847 86 K CB 1.220 33.718 32.500 -0.004 0.000 1.340 86 K HN 0.564 nan 8.250 nan 0.000 0.446 87 F N 3.422 123.337 119.950 -0.058 0.000 2.423 87 F HA 0.105 4.634 4.527 0.002 0.000 0.356 87 F C 1.742 177.486 175.800 -0.093 0.000 1.170 87 F CA -0.187 57.734 58.000 -0.131 0.000 1.163 87 F CB 0.161 39.083 39.000 -0.130 0.000 1.318 87 F HN 0.565 nan 8.300 nan 0.000 0.569 88 H N 1.682 120.764 119.070 0.020 0.000 2.551 88 H HA 0.210 4.768 4.556 0.002 0.000 0.266 88 H C 0.353 175.705 175.328 0.041 0.000 0.964 88 H CA 0.029 56.088 56.048 0.018 0.000 1.180 88 H CB 0.422 30.174 29.762 -0.017 0.000 1.408 88 H HN 0.479 nan 8.280 nan 0.000 0.563 89 R N 0.857 121.164 120.500 -0.323 0.000 2.510 89 R HA 0.475 4.817 4.340 0.002 0.000 0.294 89 R C -2.188 174.038 176.300 -0.124 0.000 1.056 89 R CA -0.492 55.503 56.100 -0.176 0.000 0.918 89 R CB 2.179 32.339 30.300 -0.234 0.000 1.187 89 R HN 0.022 nan 8.270 nan 0.000 0.437 90 V N 6.766 126.655 119.914 -0.041 0.000 2.569 90 V HA 0.507 4.628 4.120 0.002 0.000 0.301 90 V C -0.606 175.492 176.094 0.005 0.000 1.044 90 V CA -0.570 61.708 62.300 -0.037 0.000 0.874 90 V CB 1.973 33.782 31.823 -0.023 0.000 1.002 90 V HN 0.673 nan 8.190 nan 0.000 0.424 91 I N 4.528 125.110 120.570 0.019 0.000 2.468 91 I HA 0.387 4.558 4.170 0.002 0.000 0.284 91 I C 0.127 176.316 176.117 0.119 0.000 1.038 91 I CA -0.663 60.699 61.300 0.105 0.000 1.083 91 I CB 1.780 39.927 38.000 0.244 0.000 1.223 91 I HN 0.553 nan 8.210 nan 0.000 0.443 92 K N 5.895 126.352 120.400 0.095 0.000 2.530 92 K HA -0.101 4.221 4.320 0.002 0.000 0.280 92 K C -0.019 176.666 176.600 0.143 0.000 1.004 92 K CA 0.725 57.072 56.287 0.100 0.000 1.071 92 K CB 0.308 32.855 32.500 0.077 0.000 0.876 92 K HN 0.635 nan 8.250 nan 0.000 0.487 93 D N 1.883 122.370 120.400 0.146 0.000 3.059 93 D HA -0.242 4.400 4.640 0.002 0.000 0.220 93 D C -0.266 176.201 176.300 0.278 0.000 1.169 93 D CA 1.412 55.514 54.000 0.171 0.000 0.902 93 D CB -0.937 39.942 40.800 0.132 0.000 1.116 93 D HN 0.531 nan 8.370 nan 0.000 0.417 94 F N -0.084 119.913 119.950 0.079 0.000 2.043 94 F HA 0.477 5.005 4.527 0.002 0.000 0.236 94 F C -0.128 175.714 175.800 0.070 0.000 1.117 94 F CA 0.990 59.044 58.000 0.089 0.000 1.263 94 F CB 0.112 39.159 39.000 0.077 0.000 1.642 94 F HN -0.056 nan 8.300 nan 0.000 0.518 95 M N 1.139 120.544 119.600 -0.325 0.000 2.790 95 M HA 0.445 4.927 4.480 0.002 0.000 0.272 95 M C -1.779 174.383 176.300 -0.229 0.000 1.168 95 M CA -0.960 54.125 55.300 -0.359 0.000 0.829 95 M CB 1.788 33.989 32.600 -0.664 0.000 1.675 95 M HN 0.214 nan 8.290 nan 0.000 0.505 96 I N -0.873 119.620 120.570 -0.128 0.000 2.441 96 I HA 0.800 4.972 4.170 0.002 0.000 0.295 96 I C -1.141 174.966 176.117 -0.017 0.000 0.994 96 I CA -0.559 60.669 61.300 -0.120 0.000 1.144 96 I CB 1.951 39.799 38.000 -0.254 0.000 1.314 96 I HN 0.939 nan 8.210 nan 0.000 0.445 97 Q N 4.180 123.945 119.800 -0.058 0.000 2.353 97 Q HA 0.775 5.117 4.340 0.002 0.000 0.268 97 Q C -0.913 174.902 176.000 -0.309 0.000 1.045 97 Q CA -0.658 55.045 55.803 -0.166 0.000 0.811 97 Q CB 2.359 30.927 28.738 -0.283 0.000 1.305 97 Q HN 1.090 nan 8.270 nan 0.000 0.447 98 G N -0.042 108.420 108.800 -0.564 0.000 2.782 98 G HA2 0.574 4.535 3.960 0.002 0.000 0.304 98 G HA3 0.574 4.535 3.960 0.002 0.000 0.304 98 G C 0.042 174.589 174.900 -0.588 0.000 1.315 98 G CA -0.221 44.447 45.100 -0.720 0.000 0.791 98 G HN 1.140 nan 8.290 nan 0.000 0.519 99 G N -0.621 107.970 108.800 -0.347 0.000 2.132 99 G HA2 -0.194 3.767 3.960 0.002 0.000 0.234 99 G HA3 -0.194 3.767 3.960 0.002 0.000 0.234 99 G C 0.048 175.101 174.900 0.256 0.000 0.989 99 G CA 0.586 45.783 45.100 0.162 0.000 0.676 99 G HN 0.872 nan 8.290 nan 0.000 0.522 100 D N 0.845 121.306 120.400 0.102 0.000 2.359 100 D HA 0.316 4.957 4.640 0.002 0.000 0.250 100 D C 1.862 178.187 176.300 0.041 0.000 1.264 100 D CA -0.080 53.944 54.000 0.039 0.000 0.911 100 D CB -0.128 40.583 40.800 -0.149 0.000 1.056 100 D HN 0.618 nan 8.370 nan 0.000 0.499 101 I N 0.961 121.576 120.570 0.075 0.000 3.860 101 I HA 0.092 4.263 4.170 0.002 0.000 0.319 101 I C 1.201 177.323 176.117 0.009 0.000 1.279 101 I CA -0.073 61.259 61.300 0.053 0.000 1.220 101 I CB 0.177 38.214 38.000 0.061 0.000 1.027 101 I HN 0.216 nan 8.210 nan 0.000 0.428 102 T N -1.028 113.520 114.554 -0.010 0.000 3.538 102 T HA -0.009 4.342 4.350 0.002 0.000 0.204 102 T C 1.928 176.607 174.700 -0.035 0.000 0.870 102 T CA 1.268 63.349 62.100 -0.032 0.000 1.727 102 T CB -0.887 67.954 68.868 -0.046 0.000 1.685 102 T HN 0.326 nan 8.240 nan 0.000 0.454 103 T N -0.723 113.804 114.554 -0.044 0.000 2.867 103 T HA 0.269 4.620 4.350 0.002 0.000 0.268 103 T C 1.976 176.637 174.700 -0.065 0.000 1.057 103 T CA 1.884 63.954 62.100 -0.051 0.000 1.136 103 T CB -1.097 67.740 68.868 -0.052 0.000 0.874 103 T HN 1.596 nan 8.240 nan 0.000 0.466 104 G N 1.714 110.459 108.800 -0.091 0.000 2.213 104 G HA2 -0.218 3.743 3.960 0.002 0.000 0.226 104 G HA3 -0.218 3.743 3.960 0.002 0.000 0.226 104 G C 0.412 175.197 174.900 -0.191 0.000 0.992 104 G CA 0.605 45.639 45.100 -0.110 0.000 0.632 104 G HN 0.781 nan 8.290 nan 0.000 0.511 105 D N -0.245 120.019 120.400 -0.226 0.000 2.440 105 D HA 0.455 5.096 4.640 0.002 0.000 0.216 105 D C 1.663 177.714 176.300 -0.416 0.000 1.150 105 D CA 0.547 54.397 54.000 -0.250 0.000 0.832 105 D CB -0.197 40.527 40.800 -0.127 0.000 0.992 105 D HN 1.573 nan 8.370 nan 0.000 0.502 106 G N -0.387 108.003 108.800 -0.682 0.000 2.213 106 G HA2 -0.307 3.654 3.960 0.002 0.000 0.226 106 G HA3 -0.307 3.654 3.960 0.002 0.000 0.226 106 G C 1.078 175.895 174.900 -0.138 0.000 0.992 106 G CA 0.394 45.171 45.100 -0.538 0.000 0.632 106 G HN 0.405 nan 8.290 nan 0.000 0.511 107 T N 0.171 114.652 114.554 -0.121 0.000 3.065 107 T HA 0.499 4.850 4.350 0.002 0.000 0.252 107 T C 1.338 176.020 174.700 -0.029 0.000 1.099 107 T CA 1.759 63.832 62.100 -0.044 0.000 1.063 107 T CB -0.202 68.642 68.868 -0.039 0.000 0.948 107 T HN 1.056 nan 8.240 nan 0.000 0.506 108 G N -0.952 107.818 108.800 -0.049 0.000 2.820 108 G HA2 0.652 4.614 3.960 0.002 0.000 0.291 108 G HA3 0.652 4.614 3.960 0.002 0.000 0.291 108 G C -0.263 174.644 174.900 0.012 0.000 1.323 108 G CA -0.285 44.801 45.100 -0.022 0.000 1.055 108 G HN 0.572 nan 8.290 nan 0.000 0.520 109 G N -2.622 106.190 108.800 0.020 0.000 2.379 109 G HA2 0.493 4.454 3.960 0.002 0.000 0.609 109 G HA3 0.493 4.454 3.960 0.002 0.000 0.609 109 G C -1.659 173.270 174.900 0.047 0.000 1.484 109 G CA 0.148 45.283 45.100 0.058 0.000 0.921 109 G HN 1.722 nan 8.290 nan 0.000 0.658 110 V N 0.937 120.877 119.914 0.043 0.000 2.971 110 V HA 0.927 5.048 4.120 0.002 0.000 0.309 110 V C 0.416 176.567 176.094 0.095 0.000 1.130 110 V CA 0.453 62.762 62.300 0.016 0.000 0.964 110 V CB 2.139 33.869 31.823 -0.156 0.000 1.029 110 V HN 2.272 nan 8.190 nan 0.000 0.427 111 S N 5.006 120.798 115.700 0.153 0.000 2.745 111 S HA 0.481 4.953 4.470 0.002 0.000 0.292 111 S C 1.076 175.695 174.600 0.032 0.000 1.133 111 S CA -0.087 58.215 58.200 0.170 0.000 0.998 111 S CB 1.309 64.763 63.200 0.424 0.000 1.087 111 S HN 1.344 nan 8.310 nan 0.000 0.551 112 I N -1.938 118.490 120.570 -0.236 0.000 3.444 112 I HA 0.161 4.332 4.170 0.002 0.000 0.287 112 I C 0.286 176.154 176.117 -0.416 0.000 1.302 112 I CA 0.543 61.648 61.300 -0.325 0.000 1.368 112 I CB -0.533 37.117 38.000 -0.583 0.000 1.048 112 I HN 0.584 nan 8.210 nan 0.000 0.487 113 Y N 1.997 122.271 120.300 -0.043 0.000 2.467 113 Y HA 0.643 5.194 4.550 0.002 0.000 0.250 113 Y C 1.215 177.131 175.900 0.027 0.000 1.155 113 Y CA -0.194 57.881 58.100 -0.041 0.000 1.249 113 Y CB 0.217 38.606 38.460 -0.119 0.000 1.146 113 Y HN 0.335 nan 8.280 nan 0.000 0.524 114 G N -0.309 108.572 108.800 0.136 0.000 2.343 114 G HA2 -0.135 3.826 3.960 0.002 0.000 0.465 114 G HA3 -0.135 3.826 3.960 0.002 0.000 0.465 114 G C 0.216 175.181 174.900 0.109 0.000 1.282 114 G CA -0.524 44.639 45.100 0.106 0.000 0.996 114 G HN -0.089 nan 8.290 nan 0.000 0.521 115 E N -0.439 119.806 120.200 0.074 0.000 2.070 115 E HA -0.061 4.290 4.350 0.002 0.000 0.197 115 E C 1.612 178.288 176.600 0.128 0.000 1.004 115 E CA 2.223 58.662 56.400 0.066 0.000 0.805 115 E CB -0.172 29.552 29.700 0.040 0.000 0.744 115 E HN 0.983 nan 8.360 nan 0.000 0.451 116 T N -2.190 112.461 114.554 0.162 0.000 2.883 116 T HA 0.570 4.922 4.350 0.002 0.000 0.296 116 T C -0.538 174.351 174.700 0.315 0.000 1.117 116 T CA -1.067 61.148 62.100 0.190 0.000 1.006 116 T CB 1.590 70.508 68.868 0.082 0.000 1.191 116 T HN 0.075 nan 8.240 nan 0.000 0.508 117 F N -1.465 118.549 119.950 0.106 0.000 2.588 117 F HA 0.848 5.376 4.527 0.002 0.000 0.310 117 F C -3.268 172.551 175.800 0.032 0.000 1.082 117 F CA -2.961 55.081 58.000 0.069 0.000 0.929 117 F CB 0.741 39.798 39.000 0.095 0.000 1.254 117 F HN 0.372 nan 8.300 nan 0.000 0.455 118 P HA 0.023 nan 4.420 nan 0.000 0.270 118 P C -0.936 176.304 177.300 -0.099 0.000 1.227 118 P CA -0.041 63.047 63.100 -0.019 0.000 0.788 118 P CB 0.529 32.240 31.700 0.019 0.000 0.926 119 D N 1.396 121.725 120.400 -0.118 0.000 2.358 119 D HA -0.042 4.599 4.640 0.002 0.000 0.258 119 D C 1.136 177.290 176.300 -0.244 0.000 1.223 119 D CA 0.346 54.209 54.000 -0.229 0.000 0.886 119 D CB 0.543 41.194 40.800 -0.247 0.000 1.120 119 D HN 0.516 nan 8.370 nan 0.000 0.482 120 E N 2.715 122.802 120.200 -0.189 0.000 2.047 120 E HA -0.207 4.145 4.350 0.002 0.000 0.191 120 E C 0.002 176.488 176.600 -0.190 0.000 0.987 120 E CA 1.011 57.344 56.400 -0.113 0.000 0.799 120 E CB 0.318 30.014 29.700 -0.006 0.000 0.752 120 E HN 0.652 nan 8.360 nan 0.000 0.449 121 N N -2.872 115.627 118.700 -0.335 0.000 3.348 121 N HA 0.089 4.831 4.740 0.002 0.000 0.233 121 N C -1.438 173.763 175.510 -0.515 0.000 1.440 121 N CA -0.664 52.178 53.050 -0.347 0.000 0.887 121 N CB -0.085 38.344 38.487 -0.096 0.000 1.410 121 N HN -0.030 nan 8.380 nan 0.000 0.502 122 F N -0.114 119.865 119.950 0.049 0.000 2.879 122 F HA 0.469 4.998 4.527 0.002 0.000 0.354 122 F C 1.306 177.126 175.800 0.033 0.000 1.291 122 F CA -0.651 57.374 58.000 0.042 0.000 1.238 122 F CB 0.701 39.722 39.000 0.035 0.000 1.005 122 F HN 0.366 nan 8.300 nan 0.000 0.508 123 K N 0.320 120.816 120.400 0.159 0.000 2.057 123 K HA 0.021 4.343 4.320 0.002 0.000 0.206 123 K C 0.611 177.358 176.600 0.246 0.000 1.050 123 K CA 0.892 57.275 56.287 0.160 0.000 0.935 123 K CB 0.170 32.760 32.500 0.150 0.000 0.715 123 K HN 0.296 nan 8.250 nan 0.000 0.439 124 L N 2.135 123.473 121.223 0.193 0.000 2.350 124 L HA 0.122 4.464 4.340 0.002 0.000 0.275 124 L C 0.290 177.010 176.870 -0.249 0.000 1.099 124 L CA -0.564 54.310 54.840 0.057 0.000 0.808 124 L CB 0.696 42.767 42.059 0.020 0.000 1.149 124 L HN -0.030 nan 8.230 nan 0.000 0.442 125 K N 0.670 120.589 120.400 -0.801 0.000 2.168 125 K HA 0.356 4.677 4.320 0.002 0.000 0.239 125 K C -0.587 175.280 176.600 -1.223 0.000 0.999 125 K CA -0.886 54.823 56.287 -0.964 0.000 0.900 125 K CB 0.632 32.494 32.500 -1.063 0.000 1.111 125 K HN 0.354 nan 8.250 nan 0.000 0.452 126 H N 1.136 119.813 119.070 -0.654 0.000 3.092 126 H HA 0.107 4.664 4.556 0.002 0.000 0.263 126 H C 0.165 175.153 175.328 -0.567 0.000 1.611 126 H CA 0.102 55.863 56.048 -0.478 0.000 1.457 126 H CB -0.540 29.090 29.762 -0.221 0.000 1.731 126 H HN 0.460 nan 8.280 nan 0.000 0.532 127 Y N 1.023 120.887 120.300 -0.727 0.000 2.439 127 Y HA 0.105 4.656 4.550 0.002 0.000 0.292 127 Y C 1.792 177.545 175.900 -0.244 0.000 1.130 127 Y CA 0.845 58.585 58.100 -0.599 0.000 1.254 127 Y CB 0.517 38.404 38.460 -0.955 0.000 1.000 127 Y HN 0.701 nan 8.280 nan 0.000 0.554 128 G N -1.126 107.710 108.800 0.061 0.000 2.364 128 G HA2 0.308 4.269 3.960 0.002 0.000 0.286 128 G HA3 0.308 4.269 3.960 0.002 0.000 0.286 128 G C -1.640 173.486 174.900 0.376 0.000 1.241 128 G CA -1.091 44.149 45.100 0.233 0.000 0.887 128 G HN -0.161 nan 8.290 nan 0.000 0.484 129 I N 1.630 122.374 120.570 0.290 0.000 2.634 129 I HA 0.429 4.601 4.170 0.002 0.000 0.284 129 I C 1.535 177.779 176.117 0.213 0.000 1.124 129 I CA 1.905 63.336 61.300 0.218 0.000 1.417 129 I CB 1.084 39.157 38.000 0.122 0.000 1.396 129 I HN 1.789 nan 8.210 nan 0.000 0.571 130 G N 3.348 112.220 108.800 0.120 0.000 2.157 130 G HA2 -0.243 3.718 3.960 0.002 0.000 0.239 130 G HA3 -0.243 3.718 3.960 0.002 0.000 0.239 130 G C -0.265 174.523 174.900 -0.188 0.000 0.982 130 G CA -0.613 44.461 45.100 -0.044 0.000 0.650 130 G HN 0.487 nan 8.290 nan 0.000 0.527 131 W N -0.213 121.079 121.300 -0.013 0.000 2.251 131 W HA 0.591 5.252 4.660 0.002 0.000 0.329 131 W C 0.351 176.746 176.519 -0.206 0.000 1.234 131 W CA -0.546 56.753 57.345 -0.077 0.000 1.228 131 W CB 1.343 30.777 29.460 -0.043 0.000 1.135 131 W HN 0.142 nan 8.180 nan 0.000 0.576 132 V N 2.813 122.596 119.914 -0.219 0.000 2.495 132 V HA 0.655 4.777 4.120 0.002 0.000 0.298 132 V C -0.277 175.305 176.094 -0.854 0.000 1.031 132 V CA -0.841 61.125 62.300 -0.556 0.000 0.871 132 V CB 1.310 32.676 31.823 -0.763 0.000 0.988 132 V HN 0.509 nan 8.190 nan 0.000 0.432 133 S N 4.276 119.531 115.700 -0.741 0.000 2.579 133 S HA 0.715 5.187 4.470 0.002 0.000 0.272 133 S C -1.047 173.543 174.600 -0.017 0.000 1.141 133 S CA -0.762 57.158 58.200 -0.466 0.000 0.843 133 S CB 1.719 64.474 63.200 -0.741 0.000 1.122 133 S HN 0.535 nan 8.310 nan 0.000 0.468 134 M N 3.199 123.054 119.600 0.425 0.000 2.146 134 M HA 0.428 4.910 4.480 0.002 0.000 0.357 134 M C 0.592 177.302 176.300 0.685 0.000 1.261 134 M CA -0.373 55.248 55.300 0.536 0.000 1.106 134 M CB 0.378 33.194 32.600 0.360 0.000 1.612 134 M HN 0.814 nan 8.290 nan 0.000 0.470 135 A N 4.608 127.830 122.820 0.670 0.000 2.346 135 A HA 0.538 4.859 4.320 0.002 0.000 0.252 135 A C 0.252 178.097 177.584 0.434 0.000 1.089 135 A CA -0.183 52.222 52.037 0.613 0.000 0.797 135 A CB 0.158 19.414 19.000 0.426 0.000 1.047 135 A HN 0.982 nan 8.150 nan 0.000 0.494 136 N N -2.331 116.590 118.700 0.368 0.000 3.277 136 N HA 0.585 5.327 4.740 0.002 0.000 0.278 136 N C -0.803 174.802 175.510 0.159 0.000 1.544 136 N CA -0.074 53.092 53.050 0.193 0.000 0.869 136 N CB 1.133 39.669 38.487 0.083 0.000 1.584 136 N HN 0.782 nan 8.380 nan 0.000 0.564 137 A N -0.879 121.998 122.820 0.095 0.000 2.855 137 A HA 0.799 5.121 4.320 0.002 0.000 0.301 137 A C 0.709 178.326 177.584 0.055 0.000 1.076 137 A CA 0.205 52.291 52.037 0.082 0.000 1.004 137 A CB -1.292 17.748 19.000 0.068 0.000 1.152 137 A HN 1.705 nan 8.150 nan 0.000 0.531 138 G N -0.066 108.759 108.800 0.040 0.000 2.498 138 G HA2 0.070 4.032 3.960 0.002 0.000 0.651 138 G HA3 0.070 4.032 3.960 0.002 0.000 0.651 138 G C -3.391 171.512 174.900 0.005 0.000 1.284 138 G CA -0.773 44.337 45.100 0.017 0.000 0.950 138 G HN 0.168 nan 8.290 nan 0.000 0.511 139 P HA 0.311 nan 4.420 nan 0.000 0.266 139 P C -0.335 176.981 177.300 0.028 0.000 1.195 139 P CA 0.848 63.970 63.100 0.037 0.000 0.768 139 P CB 0.276 32.003 31.700 0.044 0.000 0.838 140 D N 0.593 121.007 120.400 0.024 0.000 2.699 140 D HA -0.123 4.519 4.640 0.002 0.000 0.239 140 D C -0.110 176.171 176.300 -0.032 0.000 1.136 140 D CA 1.550 55.542 54.000 -0.014 0.000 0.668 140 D CB -1.846 38.961 40.800 0.012 0.000 1.060 140 D HN 0.545 nan 8.370 nan 0.000 0.429 141 T N -3.045 111.477 114.554 -0.054 0.000 3.571 141 T HA 0.109 4.460 4.350 0.002 0.000 0.292 141 T C 0.217 174.873 174.700 -0.073 0.000 0.994 141 T CA -0.728 61.352 62.100 -0.034 0.000 0.996 141 T CB 0.298 69.174 68.868 0.013 0.000 1.185 141 T HN -0.031 nan 8.240 nan 0.000 0.482 142 N N 1.401 119.945 118.700 -0.260 0.000 2.483 142 N HA 0.405 5.146 4.740 0.002 0.000 0.264 142 N C 0.745 176.154 175.510 -0.169 0.000 1.197 142 N CA 0.426 53.244 53.050 -0.387 0.000 0.927 142 N CB 1.673 39.505 38.487 -1.091 0.000 1.065 142 N HN 0.611 nan 8.380 nan 0.000 0.461 143 G N 0.439 109.298 108.800 0.097 0.000 3.267 143 G HA2 0.101 4.062 3.960 0.002 0.000 0.200 143 G HA3 0.101 4.062 3.960 0.002 0.000 0.200 143 G C 0.724 175.837 174.900 0.356 0.000 1.603 143 G CA 0.078 45.326 45.100 0.247 0.000 0.753 143 G HN 0.515 nan 8.290 nan 0.000 0.755 144 S N -0.915 114.979 115.700 0.324 0.000 2.564 144 S HA 0.229 4.701 4.470 0.002 0.000 0.231 144 S C 0.885 175.865 174.600 0.634 0.000 1.067 144 S CA -0.084 58.371 58.200 0.425 0.000 0.908 144 S CB -0.064 63.308 63.200 0.287 0.000 0.809 144 S HN 0.419 nan 8.310 nan 0.000 0.491 145 Q N 1.394 121.468 119.800 0.456 0.000 2.330 145 Q HA 0.438 4.780 4.340 0.002 0.000 0.279 145 Q C -0.753 175.570 176.000 0.538 0.000 1.024 145 Q CA 0.153 56.204 55.803 0.413 0.000 0.900 145 Q CB 0.376 29.287 28.738 0.287 0.000 1.221 145 Q HN 0.673 nan 8.270 nan 0.000 0.396 146 F N 0.021 120.205 119.950 0.389 0.000 2.692 146 F HA 0.793 5.321 4.527 0.002 0.000 0.320 146 F C -1.250 174.791 175.800 0.401 0.000 1.123 146 F CA -1.657 56.593 58.000 0.416 0.000 0.961 146 F CB 1.122 40.420 39.000 0.496 0.000 1.383 146 F HN 0.416 nan 8.300 nan 0.000 0.483 147 F N -0.198 119.938 119.950 0.309 0.000 2.613 147 F HA 0.852 5.380 4.527 0.002 0.000 0.310 147 F C -1.855 174.075 175.800 0.216 0.000 1.085 147 F CA -1.672 56.393 58.000 0.108 0.000 0.945 147 F CB 1.583 40.544 39.000 -0.065 0.000 1.298 147 F HN 0.467 nan 8.300 nan 0.000 0.455 148 I N 2.285 123.023 120.570 0.281 0.000 2.378 148 I HA 0.345 4.516 4.170 0.002 0.000 0.291 148 I C -0.078 176.139 176.117 0.168 0.000 0.992 148 I CA -0.871 60.523 61.300 0.156 0.000 1.154 148 I CB 2.372 40.454 38.000 0.138 0.000 1.315 148 I HN 0.852 nan 8.210 nan 0.000 0.448 149 T N 4.080 118.745 114.554 0.185 0.000 2.907 149 T HA 0.426 4.778 4.350 0.002 0.000 0.298 149 T C 0.430 175.208 174.700 0.131 0.000 1.017 149 T CA -0.450 61.768 62.100 0.197 0.000 1.118 149 T CB 1.191 70.219 68.868 0.267 0.000 0.948 149 T HN 0.508 nan 8.240 nan 0.000 0.531 150 L N 1.320 122.611 121.223 0.112 0.000 2.906 150 L HA 0.340 4.681 4.340 0.002 0.000 0.255 150 L C 1.113 178.069 176.870 0.144 0.000 1.166 150 L CA -0.267 54.640 54.840 0.111 0.000 0.977 150 L CB 0.443 42.558 42.059 0.094 0.000 1.313 150 L HN 0.928 nan 8.230 nan 0.000 0.549 151 T N -0.963 113.694 114.554 0.171 0.000 2.612 151 T HA 0.249 4.600 4.350 0.002 0.000 0.296 151 T C -1.452 173.327 174.700 0.133 0.000 1.148 151 T CA -0.563 61.638 62.100 0.168 0.000 1.077 151 T CB 1.737 70.746 68.868 0.234 0.000 1.591 151 T HN -0.026 nan 8.240 nan 0.000 0.479 152 K N 2.503 122.956 120.400 0.088 0.000 2.423 152 K HA 0.423 4.744 4.320 0.002 0.000 0.234 152 K C -2.362 174.124 176.600 -0.189 0.000 1.051 152 K CA -2.134 54.156 56.287 0.005 0.000 1.021 152 K CB 0.949 33.472 32.500 0.039 0.000 1.474 152 K HN 0.245 nan 8.250 nan 0.000 0.474 153 P HA 0.094 nan 4.420 nan 0.000 0.231 153 P C 0.032 176.614 177.300 -1.197 0.000 1.811 153 P CA -0.241 62.034 63.100 -1.376 0.000 1.051 153 P CB 0.763 31.854 31.700 -1.015 0.000 1.951 154 T N 0.084 114.253 114.554 -0.643 0.000 2.881 154 T HA -0.132 4.219 4.350 0.002 0.000 0.270 154 T C 1.104 175.705 174.700 -0.164 0.000 1.068 154 T CA 1.302 63.253 62.100 -0.248 0.000 1.131 154 T CB -0.582 68.272 68.868 -0.024 0.000 0.871 154 T HN 0.540 nan 8.240 nan 0.000 0.479 155 W N 0.992 122.261 121.300 -0.052 0.000 2.721 155 W HA 0.225 4.886 4.660 0.002 0.000 0.245 155 W C 1.061 177.552 176.519 -0.047 0.000 1.276 155 W CA 0.045 57.358 57.345 -0.054 0.000 1.342 155 W CB -0.795 28.623 29.460 -0.070 0.000 1.135 155 W HN 0.144 nan 8.180 nan 0.000 0.654 156 L N 0.715 121.673 121.223 -0.443 0.000 2.554 156 L HA 0.124 4.466 4.340 0.002 0.000 0.225 156 L C 0.341 177.189 176.870 -0.036 0.000 1.104 156 L CA -0.111 54.564 54.840 -0.275 0.000 0.866 156 L CB -0.653 40.976 42.059 -0.716 0.000 1.047 156 L HN -0.230 nan 8.230 nan 0.000 0.468 157 D N 1.157 121.540 120.400 -0.028 0.000 2.455 157 D HA 0.215 4.856 4.640 0.002 0.000 0.241 157 D C 1.304 177.566 176.300 -0.063 0.000 1.138 157 D CA 1.295 55.345 54.000 0.083 0.000 0.877 157 D CB 1.098 41.896 40.800 -0.004 0.000 1.187 157 D HN 0.260 nan 8.370 nan 0.000 0.451 158 G N 2.119 110.811 108.800 -0.179 0.000 2.189 158 G HA2 -0.326 3.635 3.960 0.002 0.000 0.267 158 G HA3 -0.326 3.635 3.960 0.002 0.000 0.267 158 G C 1.146 175.330 174.900 -1.193 0.000 0.975 158 G CA 0.345 44.986 45.100 -0.764 0.000 0.644 158 G HN 0.460 nan 8.290 nan 0.000 0.537 159 K N -0.464 119.649 120.400 -0.479 0.000 2.435 159 K HA 0.219 4.541 4.320 0.002 0.000 0.199 159 K C 0.171 176.703 176.600 -0.114 0.000 1.153 159 K CA 0.485 56.603 56.287 -0.281 0.000 0.974 159 K CB 0.669 33.150 32.500 -0.032 0.000 0.997 159 K HN 0.581 nan 8.250 nan 0.000 0.547 160 H N -0.524 118.767 119.070 0.368 0.000 2.667 160 H HA 0.307 4.864 4.556 0.002 0.000 0.353 160 H C -0.992 174.687 175.328 0.584 0.000 1.072 160 H CA -0.635 55.740 56.048 0.545 0.000 1.214 160 H CB 1.999 32.143 29.762 0.636 0.000 1.600 160 H HN -0.319 nan 8.280 nan 0.000 0.527 161 V N 4.432 124.653 119.914 0.511 0.000 2.415 161 V HA 0.077 4.198 4.120 0.002 0.000 0.267 161 V C 0.098 176.368 176.094 0.295 0.000 1.042 161 V CA -0.365 62.113 62.300 0.297 0.000 1.000 161 V CB 0.345 32.226 31.823 0.097 0.000 1.015 161 V HN 0.484 nan 8.190 nan 0.000 0.478 162 V N 6.893 126.886 119.914 0.131 0.000 2.546 162 V HA 0.338 4.459 4.120 0.002 0.000 0.284 162 V C 0.475 176.691 176.094 0.203 0.000 1.050 162 V CA 0.084 62.379 62.300 -0.008 0.000 0.981 162 V CB 0.899 32.569 31.823 -0.255 0.000 0.990 162 V HN 0.940 nan 8.190 nan 0.000 0.474 163 F N 1.170 121.172 119.950 0.086 0.000 2.974 163 F HA 0.782 5.311 4.527 0.002 0.000 0.357 163 F C 0.437 176.325 175.800 0.148 0.000 1.114 163 F CA 0.028 58.108 58.000 0.134 0.000 1.099 163 F CB 0.139 39.146 39.000 0.012 0.000 1.205 163 F HN 0.591 nan 8.300 nan 0.000 0.535 164 G N 0.769 109.383 108.800 -0.311 0.000 2.649 164 G HA2 0.542 4.503 3.960 0.002 0.000 0.290 164 G HA3 0.542 4.503 3.960 0.002 0.000 0.290 164 G C -2.295 172.389 174.900 -0.360 0.000 1.426 164 G CA -1.105 43.718 45.100 -0.461 0.000 0.794 164 G HN 0.201 nan 8.290 nan 0.000 0.483 165 K N 0.078 120.158 120.400 -0.534 0.000 2.553 165 K HA 0.527 4.848 4.320 0.002 0.000 0.250 165 K C -0.807 175.523 176.600 -0.450 0.000 0.953 165 K CA -0.560 55.329 56.287 -0.664 0.000 0.800 165 K CB 1.919 33.914 32.500 -0.842 0.000 1.243 165 K HN 0.476 nan 8.250 nan 0.000 0.435 166 V N 7.119 126.824 119.914 -0.349 0.000 2.493 166 V HA 0.075 4.196 4.120 0.002 0.000 0.292 166 V C 1.310 177.296 176.094 -0.181 0.000 1.016 166 V CA 0.563 62.744 62.300 -0.198 0.000 1.097 166 V CB -0.127 31.628 31.823 -0.114 0.000 0.947 166 V HN 0.822 nan 8.190 nan 0.000 0.479 167 I N -0.186 120.312 120.570 -0.121 0.000 4.181 167 I HA 0.533 4.705 4.170 0.002 0.000 0.331 167 I C 0.261 176.348 176.117 -0.050 0.000 1.312 167 I CA 0.253 61.509 61.300 -0.074 0.000 1.146 167 I CB 0.766 38.759 38.000 -0.011 0.000 1.074 167 I HN 0.475 nan 8.210 nan 0.000 0.402 168 D N 0.620 120.997 120.400 -0.038 0.000 2.753 168 D HA 0.478 5.119 4.640 0.002 0.000 0.224 168 D C 0.357 176.656 176.300 -0.001 0.000 1.213 168 D CA 0.493 54.480 54.000 -0.022 0.000 0.833 168 D CB 2.362 43.151 40.800 -0.018 0.000 1.607 168 D HN 0.257 nan 8.370 nan 0.000 0.463 169 G N 2.627 111.431 108.800 0.007 0.000 2.149 169 G HA2 -0.255 3.707 3.960 0.002 0.000 0.235 169 G HA3 -0.255 3.707 3.960 0.002 0.000 0.235 169 G C 1.178 176.093 174.900 0.026 0.000 1.018 169 G CA 0.480 45.596 45.100 0.027 0.000 0.728 169 G HN 0.386 nan 8.290 nan 0.000 0.508 170 M N 0.885 120.490 119.600 0.009 0.000 2.202 170 M HA -0.095 4.386 4.480 0.002 0.000 0.262 170 M C 2.822 179.149 176.300 0.044 0.000 1.063 170 M CA 2.470 57.776 55.300 0.011 0.000 1.097 170 M CB -1.602 30.992 32.600 -0.010 0.000 1.382 170 M HN 0.747 nan 8.290 nan 0.000 0.413 171 T N -2.721 111.862 114.554 0.049 0.000 2.915 171 T HA -0.016 4.335 4.350 0.002 0.000 0.269 171 T C 1.838 176.586 174.700 0.080 0.000 1.071 171 T CA 1.040 63.193 62.100 0.089 0.000 1.132 171 T CB -0.702 68.205 68.868 0.065 0.000 0.878 171 T HN 0.166 nan 8.240 nan 0.000 0.479 172 V N 1.206 121.151 119.914 0.051 0.000 2.379 172 V HA -0.078 4.044 4.120 0.002 0.000 0.245 172 V C 2.914 179.008 176.094 -0.000 0.000 1.044 172 V CA 1.052 63.373 62.300 0.034 0.000 1.036 172 V CB -0.649 31.207 31.823 0.054 0.000 0.664 172 V HN 0.368 nan 8.190 nan 0.000 0.453 173 V N 0.194 120.108 119.914 0.000 0.000 2.287 173 V HA -0.344 3.777 4.120 0.002 0.000 0.248 173 V C 2.500 178.597 176.094 0.004 0.000 1.053 173 V CA 2.687 64.957 62.300 -0.050 0.000 1.027 173 V CB -0.938 30.870 31.823 -0.024 0.000 0.646 173 V HN 0.689 nan 8.190 nan 0.000 0.447 174 H N 0.482 119.524 119.070 -0.046 0.000 2.387 174 H HA -0.116 4.442 4.556 0.003 0.000 0.299 174 H C 2.407 177.718 175.328 -0.030 0.000 1.090 174 H CA 1.777 57.807 56.048 -0.030 0.000 1.332 174 H CB -0.253 29.503 29.762 -0.011 0.000 1.386 174 H HN 0.376 nan 8.280 nan 0.000 0.516 175 S N -0.271 115.373 115.700 -0.093 0.000 2.370 175 S HA -0.131 4.341 4.470 0.002 0.000 0.226 175 S C 2.328 176.859 174.600 -0.115 0.000 1.033 175 S CA 1.414 59.534 58.200 -0.133 0.000 1.011 175 S CB -0.246 62.921 63.200 -0.056 0.000 0.852 175 S HN 0.410 nan 8.310 nan 0.000 0.457 176 I N 1.378 121.886 120.570 -0.103 0.000 2.179 176 I HA -0.195 3.976 4.170 0.002 0.000 0.242 176 I C 2.688 178.744 176.117 -0.101 0.000 1.088 176 I CA 1.345 62.575 61.300 -0.117 0.000 1.357 176 I CB -0.366 37.492 38.000 -0.235 0.000 1.051 176 I HN 0.363 nan 8.210 nan 0.000 0.409 177 E N 1.434 121.579 120.200 -0.091 0.000 2.118 177 E HA -0.233 4.118 4.350 0.002 0.000 0.195 177 E C 2.143 178.711 176.600 -0.052 0.000 0.992 177 E CA 1.237 57.612 56.400 -0.041 0.000 0.804 177 E CB -0.081 29.647 29.700 0.047 0.000 0.741 177 E HN 0.495 nan 8.360 nan 0.000 0.458 178 L N 1.221 122.370 121.223 -0.124 0.000 2.610 178 L HA -0.023 4.318 4.340 0.002 0.000 0.232 178 L C 0.884 177.713 176.870 -0.068 0.000 1.149 178 L CA -0.024 54.742 54.840 -0.123 0.000 0.872 178 L CB -0.129 41.792 42.059 -0.230 0.000 0.992 178 L HN 0.096 nan 8.230 nan 0.000 0.447 179 Q N 1.130 120.900 119.800 -0.051 0.000 2.364 179 Q HA 0.246 4.588 4.340 0.002 0.000 0.267 179 Q C 0.257 176.252 176.000 -0.008 0.000 0.999 179 Q CA -0.010 55.778 55.803 -0.025 0.000 0.886 179 Q CB 1.150 29.880 28.738 -0.013 0.000 1.243 179 Q HN 0.202 nan 8.270 nan 0.000 0.415 180 A N 2.801 125.620 122.820 -0.001 0.000 2.520 180 A HA 0.308 4.630 4.320 0.002 0.000 0.245 180 A C 0.441 178.036 177.584 0.017 0.000 1.072 180 A CA 0.182 52.224 52.037 0.008 0.000 0.761 180 A CB -0.111 18.894 19.000 0.009 0.000 1.004 180 A HN 0.725 nan 8.150 nan 0.000 0.499 181 T N 0.084 114.651 114.554 0.022 0.000 2.930 181 T HA 0.639 4.991 4.350 0.002 0.000 0.290 181 T C -0.306 174.416 174.700 0.038 0.000 1.052 181 T CA -0.366 61.755 62.100 0.035 0.000 1.017 181 T CB 1.435 70.326 68.868 0.037 0.000 1.137 181 T HN 0.696 nan 8.240 nan 0.000 0.511 182 D N 0.060 120.493 120.400 0.056 0.000 2.478 182 D HA 0.361 5.003 4.640 0.002 0.000 0.274 182 D C 1.602 177.927 176.300 0.042 0.000 1.234 182 D CA -0.349 53.686 54.000 0.059 0.000 1.069 182 D CB -0.379 40.479 40.800 0.097 0.000 1.113 182 D HN 0.743 nan 8.370 nan 0.000 0.571 183 G N -2.270 106.534 108.800 0.007 0.000 2.848 183 G HA2 -0.128 3.833 3.960 0.002 0.000 0.208 183 G HA3 -0.128 3.833 3.960 0.002 0.000 0.208 183 G C 0.760 175.536 174.900 -0.207 0.000 1.152 183 G CA 0.184 45.227 45.100 -0.095 0.000 0.789 183 G HN 0.522 nan 8.290 nan 0.000 0.531 184 H N 0.430 119.517 119.070 0.028 0.000 2.549 184 H HA 0.091 4.648 4.556 0.002 0.000 0.279 184 H C 0.337 175.692 175.328 0.045 0.000 1.018 184 H CA 0.297 56.367 56.048 0.037 0.000 1.175 184 H CB 0.728 30.514 29.762 0.041 0.000 1.485 184 H HN 0.261 nan 8.280 nan 0.000 0.543 185 D N 0.727 121.193 120.400 0.109 0.000 2.981 185 D HA -0.176 4.465 4.640 0.002 0.000 0.223 185 D C 0.413 176.765 176.300 0.087 0.000 1.151 185 D CA 0.572 54.621 54.000 0.082 0.000 0.827 185 D CB -0.957 39.888 40.800 0.075 0.000 1.101 185 D HN 0.292 nan 8.370 nan 0.000 0.426 186 R N 0.943 121.510 120.500 0.111 0.000 2.265 186 R HA 0.451 4.793 4.340 0.002 0.000 0.319 186 R C -2.657 173.687 176.300 0.073 0.000 1.006 186 R CA -1.749 54.410 56.100 0.098 0.000 0.880 186 R CB 0.864 31.231 30.300 0.111 0.000 1.077 186 R HN -0.222 nan 8.270 nan 0.000 0.454 187 P HA -0.044 nan 4.420 nan 0.000 0.264 187 P C 0.296 177.624 177.300 0.047 0.000 1.183 187 P CA 0.252 63.380 63.100 0.048 0.000 0.763 187 P CB 0.513 32.242 31.700 0.049 0.000 0.807 188 L N 0.804 122.050 121.223 0.038 0.000 2.201 188 L HA -0.054 4.287 4.340 0.002 0.000 0.212 188 L C 0.883 177.772 176.870 0.031 0.000 1.105 188 L CA 1.473 56.333 54.840 0.034 0.000 0.775 188 L CB -0.535 41.540 42.059 0.028 0.000 0.913 188 L HN 0.384 nan 8.230 nan 0.000 0.440 189 T N 0.867 115.440 114.554 0.031 0.000 2.807 189 T HA 0.205 4.556 4.350 0.002 0.000 0.279 189 T C -0.116 174.608 174.700 0.040 0.000 0.993 189 T CA -0.760 61.359 62.100 0.031 0.000 0.970 189 T CB 1.095 69.978 68.868 0.025 0.000 0.950 189 T HN 0.231 nan 8.240 nan 0.000 0.441 190 N N 1.725 120.450 118.700 0.042 0.000 2.359 190 N HA -0.019 4.723 4.740 0.002 0.000 0.261 190 N C -0.701 174.850 175.510 0.069 0.000 1.267 190 N CA -0.096 52.986 53.050 0.053 0.000 0.864 190 N CB 0.281 38.794 38.487 0.043 0.000 1.063 190 N HN 0.413 nan 8.380 nan 0.000 0.474 191 C N 2.450 121.810 119.300 0.100 0.000 2.250 191 C HA 0.329 4.790 4.460 0.002 0.000 0.319 191 C C 0.325 175.424 174.990 0.182 0.000 1.124 191 C CA -0.595 58.512 59.018 0.149 0.000 1.527 191 C CB -0.896 26.952 27.740 0.180 0.000 2.001 191 C HN 0.633 nan 8.230 nan 0.000 0.435 192 S N 2.435 118.210 115.700 0.125 0.000 2.509 192 S HA 0.561 5.032 4.470 0.002 0.000 0.297 192 S C -0.154 174.489 174.600 0.073 0.000 1.118 192 S CA -0.372 57.868 58.200 0.066 0.000 1.074 192 S CB 0.925 64.155 63.200 0.049 0.000 1.038 192 S HN 0.579 nan 8.310 nan 0.000 0.498 193 I N 4.059 124.620 120.570 -0.015 0.000 2.308 193 I HA 0.155 4.326 4.170 0.002 0.000 0.293 193 I C 1.166 177.310 176.117 0.046 0.000 1.078 193 I CA -0.100 61.200 61.300 0.000 0.000 1.292 193 I CB 0.283 38.172 38.000 -0.185 0.000 1.423 193 I HN 0.720 nan 8.210 nan 0.000 0.493 194 I N 2.461 123.087 120.570 0.093 0.000 2.852 194 I HA 0.232 4.404 4.170 0.002 0.000 0.264 194 I C 0.608 176.786 176.117 0.102 0.000 1.179 194 I CA 0.586 61.938 61.300 0.086 0.000 1.480 194 I CB 0.003 38.055 38.000 0.087 0.000 1.111 194 I HN 0.462 nan 8.210 nan 0.000 0.441 195 N N 0.508 119.296 118.700 0.147 0.000 2.329 195 N HA 0.543 5.285 4.740 0.002 0.000 0.282 195 N C -1.390 174.186 175.510 0.111 0.000 1.198 195 N CA -0.119 53.025 53.050 0.157 0.000 0.790 195 N CB 2.322 40.961 38.487 0.254 0.000 1.579 195 N HN 0.355 nan 8.380 nan 0.000 0.475 196 S N 0.057 115.696 115.700 -0.103 0.000 2.550 196 S HA 0.955 5.426 4.470 0.002 0.000 0.270 196 S C -0.305 173.829 174.600 -0.777 0.000 1.145 196 S CA -0.186 57.737 58.200 -0.462 0.000 0.852 196 S CB 1.617 64.848 63.200 0.052 0.000 1.119 196 S HN 0.900 nan 8.310 nan 0.000 0.465 197 G N 0.837 108.878 108.800 -1.266 0.000 2.348 197 G HA2 0.509 4.471 3.960 0.002 0.000 0.296 197 G HA3 0.509 4.471 3.960 0.002 0.000 0.296 197 G C -2.138 172.497 174.900 -0.441 0.000 1.258 197 G CA -0.702 44.002 45.100 -0.660 0.000 0.868 197 G HN 0.845 nan 8.290 nan 0.000 0.488 198 K N -0.224 120.145 120.400 -0.052 0.000 2.259 198 K HA 0.750 5.072 4.320 0.002 0.000 0.252 198 K C -1.274 175.411 176.600 0.142 0.000 0.936 198 K CA -0.782 55.514 56.287 0.015 0.000 0.810 198 K CB 1.656 34.139 32.500 -0.028 0.000 1.143 198 K HN 0.392 nan 8.250 nan 0.000 0.427 199 I N 3.250 123.885 120.570 0.109 0.000 2.436 199 I HA 0.167 4.338 4.170 0.002 0.000 0.289 199 I C -0.288 175.849 176.117 0.034 0.000 1.010 199 I CA -0.900 60.448 61.300 0.080 0.000 1.098 199 I CB 1.835 39.879 38.000 0.073 0.000 1.266 199 I HN 0.572 nan 8.210 nan 0.000 0.434 200 D N 5.534 125.948 120.400 0.023 0.000 2.414 200 D HA 0.142 4.783 4.640 0.002 0.000 0.242 200 D C -0.444 175.865 176.300 0.015 0.000 1.129 200 D CA 0.211 54.218 54.000 0.011 0.000 0.885 200 D CB 2.350 43.154 40.800 0.008 0.000 1.198 200 D HN 0.087 nan 8.370 nan 0.000 0.437 201 V N 4.667 124.587 119.914 0.009 0.000 2.275 201 V HA 0.029 4.151 4.120 0.002 0.000 0.272 201 V C 1.203 177.311 176.094 0.024 0.000 1.028 201 V CA -0.601 61.714 62.300 0.025 0.000 0.810 201 V CB 1.305 33.128 31.823 0.001 0.000 1.043 201 V HN 0.355 nan 8.190 nan 0.000 0.453 202 K N 1.842 122.261 120.400 0.031 0.000 2.148 202 K HA 0.017 4.338 4.320 0.002 0.000 0.204 202 K C 0.714 177.335 176.600 0.035 0.000 1.050 202 K CA 0.827 57.130 56.287 0.025 0.000 0.942 202 K CB 0.086 32.598 32.500 0.020 0.000 0.724 202 K HN 0.595 nan 8.250 nan 0.000 0.446 203 T N 3.230 117.820 114.554 0.060 0.000 2.991 203 T HA 0.302 4.654 4.350 0.002 0.000 0.347 203 T C -2.665 172.109 174.700 0.124 0.000 1.122 203 T CA -1.547 60.600 62.100 0.078 0.000 1.062 203 T CB 1.976 70.890 68.868 0.078 0.000 1.043 203 T HN -0.138 nan 8.240 nan 0.000 0.491 204 P HA 0.279 nan 4.420 nan 0.000 0.266 204 P C -0.769 176.586 177.300 0.092 0.000 1.193 204 P CA -0.225 62.870 63.100 -0.008 0.000 0.770 204 P CB 0.195 31.880 31.700 -0.025 0.000 0.836 205 F N -0.179 119.769 119.950 -0.004 0.000 2.588 205 F HA 0.642 5.171 4.527 0.002 0.000 0.310 205 F C -1.132 174.676 175.800 0.013 0.000 1.082 205 F CA -1.601 56.398 58.000 -0.002 0.000 0.929 205 F CB 0.656 39.645 39.000 -0.018 0.000 1.254 205 F HN -0.059 nan 8.300 nan 0.000 0.455 206 V N 2.983 123.024 119.914 0.212 0.000 2.546 206 V HA 0.365 4.486 4.120 0.002 0.000 0.284 206 V C -0.192 175.998 176.094 0.160 0.000 1.050 206 V CA -0.720 61.641 62.300 0.101 0.000 0.981 206 V CB 1.315 33.175 31.823 0.061 0.000 0.990 206 V HN 0.704 nan 8.190 nan 0.000 0.474 207 V N 5.292 125.261 119.914 0.091 0.000 2.333 207 V HA 0.260 4.382 4.120 0.002 0.000 0.274 207 V C 0.371 176.427 176.094 -0.062 0.000 1.028 207 V CA -0.654 61.696 62.300 0.083 0.000 0.851 207 V CB 0.973 32.893 31.823 0.161 0.000 1.000 207 V HN 0.892 nan 8.190 nan 0.000 0.456 208 E N 4.425 124.601 120.200 -0.040 0.000 2.360 208 E HA 0.370 4.721 4.350 0.002 0.000 0.269 208 E C -0.441 176.061 176.600 -0.164 0.000 1.022 208 E CA -0.139 56.208 56.400 -0.089 0.000 0.887 208 E CB 1.532 31.213 29.700 -0.031 0.000 0.990 208 E HN 0.666 nan 8.360 nan 0.000 0.426 209 I N -0.631 119.800 120.570 -0.233 0.000 2.689 209 I HA 0.473 4.644 4.170 0.002 0.000 0.299 209 I C 0.843 176.900 176.117 -0.100 0.000 1.059 209 I CA -0.472 60.645 61.300 -0.306 0.000 1.055 209 I CB 1.780 39.370 38.000 -0.683 0.000 1.243 209 I HN 0.492 nan 8.210 nan 0.000 0.425 210 A N 3.305 126.072 122.820 -0.088 0.000 1.944 210 A HA -0.270 4.051 4.320 0.002 0.000 0.222 210 A C 1.160 178.772 177.584 0.047 0.000 1.237 210 A CA 2.644 54.678 52.037 -0.004 0.000 0.668 210 A CB -0.925 18.078 19.000 0.006 0.000 0.830 210 A HN 0.915 nan 8.150 nan 0.000 0.471 211 D N -2.839 117.617 120.400 0.095 0.000 3.060 211 D HA 0.196 4.837 4.640 0.002 0.000 0.326 211 D C -0.347 176.039 176.300 0.144 0.000 1.253 211 D CA -0.561 53.496 54.000 0.096 0.000 0.737 211 D CB -0.141 40.694 40.800 0.057 0.000 1.260 211 D HN 0.496 nan 8.370 nan 0.000 0.542 212 W N 0.000 121.276 121.300 -0.040 0.000 2.388 212 W HA 0.000 4.661 4.660 0.001 0.000 0.303 212 W CA 0.000 57.322 57.345 -0.038 0.000 1.226 212 W CB 0.000 29.425 29.460 -0.057 0.000 1.126 212 W HN 0.000 nan 8.180 nan 0.000 0.535