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 1r6a_1_A DATA FIRST_RESID 7 DATA SEQUENCE ETLGEKWKSR LNALGKSEFQ IYKKSGIQEV DRTLAKEGIK RGETDHHAVS DATA SEQUENCE RGSAKLRWFV ERNLVTPEGK VVDLGCGRGG WSYYCGGLKN VREVKGLTKG DATA SEQUENCE GPGHEEPIPM STYGWNLVRL QSGVDVFFIP PERCDTLLCD IGESSPNPTV DATA SEQUENCE EAGRTLRVLN LVENWLSNNT QFCVKVLNPY MPSVIEKMEA LQRKHGGALV DATA SEQUENCE RNPLSRNSTH EMYWVSNASG NIVSSVNMIS RMLINRFTMR HKKATYEPDV DATA SEQUENCE DLGSGTRNIG IE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.641 176.600 0.068 0.000 1.382 7 E CA 0.000 56.433 56.400 0.055 0.000 0.976 7 E CB 0.000 29.721 29.700 0.036 0.000 0.812 8 T N -3.774 110.835 114.554 0.092 0.000 2.645 8 T HA 0.413 4.763 4.350 -0.001 0.000 0.300 8 T C 0.375 175.114 174.700 0.065 0.000 1.210 8 T CA -0.794 61.356 62.100 0.085 0.000 1.034 8 T CB 0.481 69.419 68.868 0.117 0.000 1.537 8 T HN 0.034 nan 8.240 nan 0.000 0.492 9 L N 0.242 121.491 121.223 0.044 0.000 2.307 9 L HA 0.333 4.673 4.340 -0.001 0.000 0.211 9 L C 2.335 179.203 176.870 -0.003 0.000 1.099 9 L CA 1.528 56.388 54.840 0.034 0.000 0.816 9 L CB -0.818 41.266 42.059 0.041 0.000 0.952 9 L HN 0.972 nan 8.230 nan 0.000 0.455 10 G N -0.648 108.061 108.800 -0.152 0.000 2.534 10 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.217 10 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.217 10 G C 1.235 175.883 174.900 -0.419 0.000 1.128 10 G CA 0.279 45.074 45.100 -0.508 0.000 0.784 10 G HN 0.458 nan 8.290 nan 0.000 0.542 11 E N 0.014 120.139 120.200 -0.125 0.000 2.208 11 E HA -0.052 4.297 4.350 -0.001 0.000 0.193 11 E C 2.247 178.891 176.600 0.073 0.000 0.988 11 E CA 0.599 57.044 56.400 0.074 0.000 0.828 11 E CB 0.001 29.781 29.700 0.134 0.000 0.763 11 E HN 0.436 nan 8.360 nan 0.000 0.478 12 K N 0.525 120.970 120.400 0.075 0.000 2.057 12 K HA -0.183 4.136 4.320 -0.001 0.000 0.206 12 K C 1.928 178.599 176.600 0.117 0.000 1.050 12 K CA 1.175 57.507 56.287 0.075 0.000 0.935 12 K CB -0.144 32.405 32.500 0.083 0.000 0.715 12 K HN 0.164 nan 8.250 nan 0.000 0.439 13 W N 2.303 123.625 121.300 0.036 0.000 2.355 13 W HA -0.207 4.452 4.660 -0.001 0.000 0.309 13 W C 2.017 178.650 176.519 0.191 0.000 1.206 13 W CA 1.983 59.435 57.345 0.179 0.000 1.284 13 W CB -0.197 29.324 29.460 0.102 0.000 1.145 13 W HN -0.009 nan 8.180 nan 0.000 0.502 14 K N 0.597 120.933 120.400 -0.106 0.000 2.057 14 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 14 K C 2.191 178.644 176.600 -0.245 0.000 1.049 14 K CA 2.394 58.477 56.287 -0.339 0.000 0.931 14 K CB -0.720 31.837 32.500 0.095 0.000 0.714 14 K HN 0.148 nan 8.250 nan 0.000 0.440 15 S N 0.156 115.783 115.700 -0.121 0.000 2.368 15 S HA -0.131 4.338 4.470 -0.001 0.000 0.225 15 S C 1.961 176.449 174.600 -0.186 0.000 1.030 15 S CA 1.392 59.523 58.200 -0.114 0.000 0.999 15 S CB -0.337 62.823 63.200 -0.067 0.000 0.844 15 S HN 0.353 nan 8.310 nan 0.000 0.459 16 R N 0.708 121.060 120.500 -0.247 0.000 2.083 16 R HA -0.102 4.238 4.340 -0.001 0.000 0.237 16 R C 2.333 178.385 176.300 -0.414 0.000 1.137 16 R CA 1.289 57.139 56.100 -0.416 0.000 0.951 16 R CB -0.512 29.378 30.300 -0.683 0.000 0.851 16 R HN 0.342 nan 8.270 nan 0.000 0.434 17 L N 1.620 122.638 121.223 -0.342 0.000 1.971 17 L HA -0.241 4.099 4.340 -0.001 0.000 0.215 17 L C 1.544 178.355 176.870 -0.098 0.000 1.072 17 L CA 1.995 56.718 54.840 -0.196 0.000 0.758 17 L CB -0.841 40.946 42.059 -0.455 0.000 0.889 17 L HN 0.238 nan 8.230 nan 0.000 0.433 18 N N 0.288 118.900 118.700 -0.147 0.000 2.137 18 N HA -0.175 4.565 4.740 -0.001 0.000 0.190 18 N C 1.697 177.144 175.510 -0.105 0.000 1.017 18 N CA 1.621 54.603 53.050 -0.113 0.000 0.859 18 N CB -0.531 37.895 38.487 -0.102 0.000 1.002 18 N HN 0.578 nan 8.380 nan 0.000 0.428 19 A N 0.353 123.097 122.820 -0.126 0.000 2.209 19 A HA 0.035 4.354 4.320 -0.001 0.000 0.212 19 A C 0.764 178.287 177.584 -0.101 0.000 1.158 19 A CA 0.098 52.064 52.037 -0.118 0.000 0.742 19 A CB -0.210 18.702 19.000 -0.147 0.000 0.790 19 A HN 0.076 nan 8.150 nan 0.000 0.472 20 L N -0.280 120.898 121.223 -0.074 0.000 2.452 20 L HA 0.432 4.771 4.340 -0.001 0.000 0.267 20 L C 1.229 178.111 176.870 0.020 0.000 1.188 20 L CA 0.442 55.275 54.840 -0.012 0.000 0.821 20 L CB 0.392 42.512 42.059 0.101 0.000 1.102 20 L HN 0.226 nan 8.230 nan 0.000 0.470 21 G N 1.299 110.121 108.800 0.036 0.000 2.539 21 G HA2 0.186 4.146 3.960 -0.001 0.000 0.258 21 G HA3 0.186 4.146 3.960 -0.001 0.000 0.258 21 G C 0.723 175.678 174.900 0.091 0.000 1.202 21 G CA -0.480 44.642 45.100 0.037 0.000 0.851 21 G HN 0.725 nan 8.290 nan 0.000 0.556 22 K N 0.484 120.920 120.400 0.060 0.000 2.074 22 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 22 K C 2.759 179.461 176.600 0.169 0.000 1.048 22 K CA 1.773 58.115 56.287 0.092 0.000 0.926 22 K CB -0.196 32.328 32.500 0.041 0.000 0.713 22 K HN 0.419 nan 8.250 nan 0.000 0.444 23 S N 0.882 116.652 115.700 0.117 0.000 2.355 23 S HA -0.139 4.330 4.470 -0.001 0.000 0.222 23 S C 1.743 176.423 174.600 0.133 0.000 1.031 23 S CA 1.191 59.458 58.200 0.111 0.000 0.993 23 S CB -0.039 63.203 63.200 0.070 0.000 0.859 23 S HN 0.259 nan 8.310 nan 0.000 0.453 24 E N -0.039 120.238 120.200 0.128 0.000 2.070 24 E HA -0.186 4.163 4.350 -0.001 0.000 0.197 24 E C 1.758 178.476 176.600 0.196 0.000 1.004 24 E CA 1.569 58.048 56.400 0.132 0.000 0.805 24 E CB -0.346 29.412 29.700 0.095 0.000 0.744 24 E HN 0.628 nan 8.360 nan 0.000 0.451 25 F N 2.054 122.066 119.950 0.102 0.000 2.065 25 F HA -0.292 4.235 4.527 -0.001 0.000 0.298 25 F C 2.380 178.283 175.800 0.172 0.000 1.112 25 F CA 1.657 59.749 58.000 0.152 0.000 1.212 25 F CB -0.084 38.973 39.000 0.095 0.000 0.975 25 F HN -0.071 nan 8.300 nan 0.000 0.476 26 Q N 0.522 120.409 119.800 0.145 0.000 2.096 26 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 26 Q C 2.560 178.532 176.000 -0.046 0.000 0.982 26 Q CA 2.027 57.841 55.803 0.019 0.000 0.850 26 Q CB -0.689 28.124 28.738 0.125 0.000 0.901 26 Q HN 0.552 nan 8.270 nan 0.000 0.422 27 I N -0.293 120.294 120.570 0.028 0.000 2.127 27 I HA -0.325 3.844 4.170 -0.001 0.000 0.241 27 I C 2.360 178.488 176.117 0.018 0.000 1.075 27 I CA 1.492 62.812 61.300 0.034 0.000 1.334 27 I CB -0.446 37.598 38.000 0.074 0.000 1.040 27 I HN 0.180 nan 8.210 nan 0.000 0.405 28 Y N 1.908 122.158 120.300 -0.084 0.000 2.114 28 Y HA -0.342 4.207 4.550 -0.001 0.000 0.284 28 Y C 2.686 178.480 175.900 -0.176 0.000 1.143 28 Y CA 2.015 60.061 58.100 -0.089 0.000 1.135 28 Y CB -0.197 38.249 38.460 -0.024 0.000 0.980 28 Y HN -0.032 nan 8.280 nan 0.000 0.499 29 K N 0.515 120.651 120.400 -0.441 0.000 2.242 29 K HA -0.218 4.101 4.320 -0.001 0.000 0.206 29 K C 0.872 177.248 176.600 -0.373 0.000 1.045 29 K CA 1.955 57.936 56.287 -0.511 0.000 0.930 29 K CB -0.106 32.076 32.500 -0.531 0.000 0.726 29 K HN 0.346 nan 8.250 nan 0.000 0.462 30 K N 0.322 120.557 120.400 -0.275 0.000 2.506 30 K HA 0.136 4.455 4.320 -0.001 0.000 0.204 30 K C -0.632 175.863 176.600 -0.175 0.000 1.045 30 K CA -0.153 56.014 56.287 -0.199 0.000 1.074 30 K CB 1.362 33.795 32.500 -0.111 0.000 0.842 30 K HN -0.080 nan 8.250 nan 0.000 0.514 31 S N 0.992 116.557 115.700 -0.224 0.000 2.465 31 S HA 0.190 4.660 4.470 -0.001 0.000 0.280 31 S C 1.107 175.624 174.600 -0.139 0.000 1.232 31 S CA 0.386 58.503 58.200 -0.138 0.000 1.066 31 S CB 0.713 63.855 63.200 -0.098 0.000 0.929 31 S HN 0.666 nan 8.310 nan 0.000 0.494 32 G N 3.050 111.802 108.800 -0.081 0.000 2.233 32 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.270 32 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.270 32 G C 0.210 175.037 174.900 -0.121 0.000 1.011 32 G CA 0.807 45.861 45.100 -0.077 0.000 0.762 32 G HN 0.827 nan 8.290 nan 0.000 0.511 33 I N -3.842 116.634 120.570 -0.157 0.000 3.502 33 I HA 0.770 4.939 4.170 -0.001 0.000 0.302 33 I C 0.221 176.221 176.117 -0.196 0.000 1.170 33 I CA -1.289 59.895 61.300 -0.193 0.000 0.953 33 I CB 0.996 38.862 38.000 -0.224 0.000 1.475 33 I HN 0.033 nan 8.210 nan 0.000 0.657 34 Q N 1.278 120.939 119.800 -0.232 0.000 2.293 34 Q HA 0.365 4.704 4.340 -0.001 0.000 0.261 34 Q C -1.185 174.621 176.000 -0.323 0.000 0.960 34 Q CA -0.629 55.028 55.803 -0.245 0.000 0.882 34 Q CB 1.533 30.136 28.738 -0.226 0.000 1.275 34 Q HN 0.517 nan 8.270 nan 0.000 0.445 35 E N 1.510 121.433 120.200 -0.463 0.000 2.263 35 E HA 0.461 4.810 4.350 -0.001 0.000 0.264 35 E C -1.265 175.054 176.600 -0.469 0.000 0.923 35 E CA -0.740 55.268 56.400 -0.654 0.000 0.802 35 E CB 2.336 31.148 29.700 -1.479 0.000 1.228 35 E HN 0.335 nan 8.360 nan 0.000 0.417 36 V N 1.763 121.513 119.914 -0.274 0.000 2.417 36 V HA 0.072 4.191 4.120 -0.001 0.000 0.291 36 V C -0.229 175.947 176.094 0.138 0.000 1.024 36 V CA -0.810 61.463 62.300 -0.045 0.000 0.861 36 V CB 1.643 33.452 31.823 -0.023 0.000 0.985 36 V HN 0.537 nan 8.190 nan 0.000 0.436 37 D N 4.453 125.007 120.400 0.257 0.000 2.398 37 D HA 0.109 4.748 4.640 -0.001 0.000 0.250 37 D C 1.140 177.523 176.300 0.138 0.000 1.287 37 D CA 0.178 54.343 54.000 0.275 0.000 0.992 37 D CB 0.379 41.289 40.800 0.182 0.000 1.071 37 D HN 0.406 nan 8.370 nan 0.000 0.514 38 R N 2.066 122.643 120.500 0.129 0.000 2.312 38 R HA 0.031 4.370 4.340 -0.001 0.000 0.205 38 R C 1.537 177.863 176.300 0.042 0.000 0.904 38 R CA 0.122 56.268 56.100 0.077 0.000 1.052 38 R CB 0.068 30.410 30.300 0.070 0.000 1.014 38 R HN 0.387 nan 8.270 nan 0.000 0.503 39 T N 2.476 117.053 114.554 0.037 0.000 2.531 39 T HA -0.226 4.124 4.350 -0.001 0.000 0.261 39 T C 1.887 176.580 174.700 -0.011 0.000 1.141 39 T CA 1.648 63.753 62.100 0.008 0.000 1.176 39 T CB -0.346 68.519 68.868 -0.006 0.000 0.863 39 T HN 0.183 nan 8.240 nan 0.000 0.424 40 L N 0.659 121.879 121.223 -0.006 0.000 2.131 40 L HA -0.085 4.255 4.340 -0.001 0.000 0.210 40 L C 3.051 179.879 176.870 -0.070 0.000 1.092 40 L CA 1.087 55.917 54.840 -0.016 0.000 0.759 40 L CB -0.790 41.278 42.059 0.016 0.000 0.903 40 L HN 0.303 nan 8.230 nan 0.000 0.435 41 A N 0.468 123.256 122.820 -0.053 0.000 1.902 41 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 41 A C 2.349 179.761 177.584 -0.286 0.000 1.181 41 A CA 1.606 53.548 52.037 -0.159 0.000 0.623 41 A CB -0.270 18.750 19.000 0.033 0.000 0.818 41 A HN 0.322 nan 8.150 nan 0.000 0.443 42 K N -0.479 119.845 120.400 -0.126 0.000 2.025 42 K HA -0.105 4.215 4.320 -0.001 0.000 0.207 42 K C 1.939 178.466 176.600 -0.121 0.000 1.049 42 K CA 1.291 57.519 56.287 -0.098 0.000 0.933 42 K CB -0.126 32.353 32.500 -0.035 0.000 0.714 42 K HN 0.307 nan 8.250 nan 0.000 0.438 43 E N 0.205 120.341 120.200 -0.107 0.000 2.153 43 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 43 E C 2.147 178.676 176.600 -0.117 0.000 0.988 43 E CA 1.281 57.630 56.400 -0.084 0.000 0.811 43 E CB -0.386 29.283 29.700 -0.052 0.000 0.746 43 E HN 0.478 nan 8.360 nan 0.000 0.466 44 G N 0.690 109.350 108.800 -0.232 0.000 2.403 44 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.216 44 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.216 44 G C 1.768 176.548 174.900 -0.200 0.000 1.154 44 G CA 0.281 45.237 45.100 -0.240 0.000 0.784 44 G HN 0.190 nan 8.290 nan 0.000 0.538 45 I N 0.302 120.706 120.570 -0.277 0.000 2.202 45 I HA -0.098 4.071 4.170 -0.001 0.000 0.242 45 I C 2.662 178.746 176.117 -0.055 0.000 1.091 45 I CA 1.285 62.517 61.300 -0.113 0.000 1.368 45 I CB -0.138 37.804 38.000 -0.097 0.000 1.058 45 I HN 0.129 nan 8.210 nan 0.000 0.410 46 K N 1.119 121.483 120.400 -0.060 0.000 2.218 46 K HA -0.231 4.088 4.320 -0.001 0.000 0.205 46 K C 2.187 178.774 176.600 -0.023 0.000 1.046 46 K CA 1.436 57.704 56.287 -0.032 0.000 0.933 46 K CB -0.084 32.397 32.500 -0.032 0.000 0.728 46 K HN 0.139 nan 8.250 nan 0.000 0.454 47 R N -1.023 119.461 120.500 -0.027 0.000 2.310 47 R HA -0.012 4.328 4.340 -0.001 0.000 0.202 47 R C 0.624 176.924 176.300 -0.001 0.000 0.933 47 R CA 0.809 56.902 56.100 -0.010 0.000 1.054 47 R CB 0.232 30.528 30.300 -0.006 0.000 0.985 47 R HN 0.484 nan 8.270 nan 0.000 0.489 48 G N 0.610 109.408 108.800 -0.003 0.000 2.176 48 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.232 48 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.232 48 G C -0.330 174.575 174.900 0.008 0.000 0.986 48 G CA 0.007 45.106 45.100 -0.002 0.000 0.643 48 G HN 0.461 nan 8.290 nan 0.000 0.522 49 E N 0.675 120.904 120.200 0.048 0.000 2.413 49 E HA 0.394 4.743 4.350 -0.001 0.000 0.263 49 E C 1.464 178.110 176.600 0.078 0.000 1.015 49 E CA 0.825 57.283 56.400 0.097 0.000 0.916 49 E CB 0.558 30.410 29.700 0.254 0.000 0.947 49 E HN 0.467 nan 8.360 nan 0.000 0.440 50 T N -1.500 113.039 114.554 -0.025 0.000 3.043 50 T HA 0.097 4.446 4.350 -0.001 0.000 0.272 50 T C -0.056 174.528 174.700 -0.193 0.000 0.990 50 T CA -0.491 61.538 62.100 -0.119 0.000 0.897 50 T CB 0.392 69.139 68.868 -0.202 0.000 1.111 50 T HN 0.195 nan 8.240 nan 0.000 0.529 51 D N 1.705 121.975 120.400 -0.217 0.000 2.163 51 D HA 0.325 4.964 4.640 -0.001 0.000 0.248 51 D C 0.453 176.465 176.300 -0.480 0.000 1.035 51 D CA -0.307 53.458 54.000 -0.392 0.000 0.872 51 D CB 1.055 41.566 40.800 -0.482 0.000 1.183 51 D HN 0.175 nan 8.370 nan 0.000 0.445 52 H N -0.258 118.694 119.070 -0.195 0.000 4.919 52 H HA -0.191 4.365 4.556 -0.001 0.000 0.068 52 H C 0.380 175.617 175.328 -0.151 0.000 0.578 52 H CA 1.310 57.233 56.048 -0.208 0.000 1.013 52 H CB -1.275 28.293 29.762 -0.322 0.000 0.454 52 H HN 0.617 nan 8.280 nan 0.000 0.774 53 H N 1.590 120.734 119.070 0.123 0.000 2.948 53 H HA 0.473 5.029 4.556 -0.001 0.000 0.351 53 H C 0.958 176.318 175.328 0.054 0.000 1.079 53 H CA 0.799 56.891 56.048 0.073 0.000 1.407 53 H CB 0.315 30.100 29.762 0.038 0.000 1.373 53 H HN 0.552 nan 8.280 nan 0.000 0.605 54 A N 2.357 125.308 122.820 0.217 0.000 2.310 54 A HA 0.313 4.632 4.320 -0.001 0.000 0.299 54 A C 1.423 179.100 177.584 0.154 0.000 1.147 54 A CA -0.371 51.774 52.037 0.179 0.000 0.818 54 A CB 0.395 19.494 19.000 0.165 0.000 1.096 54 A HN 0.637 nan 8.150 nan 0.000 0.495 55 V N 0.476 120.491 119.914 0.167 0.000 3.305 55 V HA 0.207 4.327 4.120 -0.001 0.000 0.269 55 V C 0.662 176.832 176.094 0.125 0.000 1.157 55 V CA 1.314 63.701 62.300 0.144 0.000 1.157 55 V CB -2.088 29.860 31.823 0.207 0.000 0.772 55 V HN 1.378 nan 8.190 nan 0.000 0.498 56 S N 0.022 115.802 115.700 0.134 0.000 2.655 56 S HA 0.396 4.865 4.470 -0.001 0.000 0.266 56 S C 0.387 175.052 174.600 0.108 0.000 1.149 56 S CA -0.402 57.862 58.200 0.107 0.000 0.818 56 S CB 1.270 64.533 63.200 0.106 0.000 1.130 56 S HN 0.491 nan 8.310 nan 0.000 0.476 57 R N 0.049 120.600 120.500 0.086 0.000 2.323 57 R HA 0.251 4.590 4.340 -0.001 0.000 0.198 57 R C 1.555 177.913 176.300 0.097 0.000 0.988 57 R CA 0.877 57.018 56.100 0.069 0.000 1.041 57 R CB -0.991 29.331 30.300 0.037 0.000 0.926 57 R HN 0.710 nan 8.270 nan 0.000 0.476 58 G N 0.654 109.552 108.800 0.164 0.000 2.422 58 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 58 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 58 G C 1.239 176.329 174.900 0.316 0.000 1.140 58 G CA 0.589 45.877 45.100 0.314 0.000 0.775 58 G HN 0.341 nan 8.290 nan 0.000 0.545 59 S N 1.249 117.065 115.700 0.194 0.000 2.348 59 S HA -0.069 4.400 4.470 -0.001 0.000 0.221 59 S C 2.829 177.290 174.600 -0.233 0.000 1.033 59 S CA 1.287 59.503 58.200 0.027 0.000 1.010 59 S CB -0.521 62.752 63.200 0.121 0.000 0.891 59 S HN 0.574 nan 8.310 nan 0.000 0.442 60 A N 1.461 124.216 122.820 -0.108 0.000 1.940 60 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 60 A C 2.041 179.521 177.584 -0.173 0.000 1.176 60 A CA 1.912 53.867 52.037 -0.138 0.000 0.631 60 A CB -0.525 18.440 19.000 -0.057 0.000 0.814 60 A HN 0.470 nan 8.150 nan 0.000 0.446 61 K N -0.595 119.733 120.400 -0.119 0.000 2.026 61 K HA -0.032 4.287 4.320 -0.001 0.000 0.208 61 K C 1.960 178.397 176.600 -0.271 0.000 1.048 61 K CA 1.286 57.479 56.287 -0.157 0.000 0.929 61 K CB -0.260 32.257 32.500 0.028 0.000 0.713 61 K HN 0.476 nan 8.250 nan 0.000 0.439 62 L N 0.805 121.821 121.223 -0.345 0.000 2.056 62 L HA -0.178 4.162 4.340 -0.001 0.000 0.207 62 L C 2.679 179.316 176.870 -0.388 0.000 1.078 62 L CA 1.214 55.738 54.840 -0.526 0.000 0.749 62 L CB -0.349 41.190 42.059 -0.866 0.000 0.901 62 L HN 0.287 nan 8.230 nan 0.000 0.433 63 R N -0.643 119.487 120.500 -0.617 0.000 2.113 63 R HA -0.301 4.038 4.340 -0.001 0.000 0.244 63 R C 2.162 178.370 176.300 -0.154 0.000 1.142 63 R CA 2.562 58.385 56.100 -0.463 0.000 0.953 63 R CB -0.722 29.310 30.300 -0.445 0.000 0.860 63 R HN 0.501 nan 8.270 nan 0.000 0.438 64 W N 0.389 121.473 121.300 -0.360 0.000 2.318 64 W HA -0.224 4.435 4.660 -0.002 0.000 0.313 64 W C 1.666 178.003 176.519 -0.303 0.000 1.221 64 W CA 2.001 59.131 57.345 -0.359 0.000 1.266 64 W CB -0.503 28.649 29.460 -0.514 0.000 1.150 64 W HN 0.083 nan 8.180 nan 0.000 0.496 65 F N -0.796 119.215 119.950 0.102 0.000 2.113 65 F HA -0.243 4.283 4.527 -0.000 0.000 0.297 65 F C 2.272 177.972 175.800 -0.166 0.000 1.103 65 F CA 1.438 59.418 58.000 -0.035 0.000 1.248 65 F CB -1.120 37.845 39.000 -0.058 0.000 0.999 65 F HN -0.339 nan 8.300 nan 0.000 0.475 66 V N 0.870 120.825 119.914 0.069 0.000 2.295 66 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 66 V C 2.017 178.091 176.094 -0.033 0.000 1.049 66 V CA 2.172 64.490 62.300 0.030 0.000 1.024 66 V CB -0.949 30.963 31.823 0.148 0.000 0.648 66 V HN 0.451 nan 8.190 nan 0.000 0.447 67 E N 0.640 120.796 120.200 -0.074 0.000 2.533 67 E HA -0.137 4.213 4.350 -0.001 0.000 0.201 67 E C 1.510 177.995 176.600 -0.192 0.000 1.097 67 E CA 0.577 56.911 56.400 -0.111 0.000 0.887 67 E CB -0.158 29.475 29.700 -0.111 0.000 0.855 67 E HN 0.570 nan 8.360 nan 0.000 0.540 68 R N 0.248 120.615 120.500 -0.223 0.000 2.572 68 R HA 0.168 4.507 4.340 -0.001 0.000 0.370 68 R C -0.183 176.025 176.300 -0.154 0.000 1.005 68 R CA -0.190 55.758 56.100 -0.252 0.000 1.146 68 R CB 0.364 30.401 30.300 -0.438 0.000 1.390 68 R HN 0.056 nan 8.270 nan 0.000 0.553 69 N N 0.847 119.480 118.700 -0.111 0.000 2.681 69 N HA -0.224 4.515 4.740 -0.001 0.000 0.250 69 N C 0.536 175.991 175.510 -0.093 0.000 1.133 69 N CA 0.809 53.805 53.050 -0.091 0.000 0.732 69 N CB -1.271 37.166 38.487 -0.084 0.000 1.107 69 N HN 0.333 nan 8.380 nan 0.000 0.559 70 L N -0.662 120.517 121.223 -0.074 0.000 2.313 70 L HA 0.028 4.368 4.340 -0.001 0.000 0.214 70 L C 0.525 177.304 176.870 -0.151 0.000 1.119 70 L CA 0.788 55.589 54.840 -0.065 0.000 0.809 70 L CB 0.295 42.388 42.059 0.056 0.000 0.933 70 L HN -0.014 nan 8.230 nan 0.000 0.449 71 V N -1.506 118.326 119.914 -0.137 0.000 2.752 71 V HA 0.215 4.334 4.120 -0.001 0.000 0.302 71 V C -0.611 175.408 176.094 -0.126 0.000 1.133 71 V CA -0.574 61.611 62.300 -0.192 0.000 0.919 71 V CB 1.836 33.531 31.823 -0.213 0.000 1.026 71 V HN -0.126 nan 8.190 nan 0.000 0.429 72 T N 6.036 120.509 114.554 -0.135 0.000 3.253 72 T HA 0.316 4.666 4.350 -0.001 0.000 0.391 72 T C -2.595 172.055 174.700 -0.084 0.000 1.527 72 T CA -1.124 60.919 62.100 -0.095 0.000 1.268 72 T CB 0.867 69.680 68.868 -0.091 0.000 1.126 72 T HN 0.473 nan 8.240 nan 0.000 0.620 73 P HA 0.075 nan 4.420 nan 0.000 0.262 73 P C -0.299 176.967 177.300 -0.056 0.000 1.199 73 P CA 0.280 63.344 63.100 -0.059 0.000 0.763 73 P CB 0.507 32.176 31.700 -0.051 0.000 0.790 74 E N 1.881 122.054 120.200 -0.044 0.000 2.429 74 E HA 0.553 4.902 4.350 -0.001 0.000 0.276 74 E C 0.308 176.892 176.600 -0.027 0.000 0.953 74 E CA -0.975 55.402 56.400 -0.039 0.000 0.787 74 E CB 1.149 30.826 29.700 -0.039 0.000 1.307 74 E HN 0.435 nan 8.360 nan 0.000 0.458 75 G N 2.132 110.916 108.800 -0.026 0.000 2.611 75 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.301 75 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.301 75 G C -0.293 174.599 174.900 -0.014 0.000 1.233 75 G CA 0.620 45.709 45.100 -0.018 0.000 0.993 75 G HN 0.742 nan 8.290 nan 0.000 0.553 76 K N 0.312 120.713 120.400 0.001 0.000 2.285 76 K HA 0.521 4.840 4.320 -0.001 0.000 0.286 76 K C -0.353 176.262 176.600 0.025 0.000 1.072 76 K CA -0.530 55.764 56.287 0.012 0.000 0.913 76 K CB 0.720 33.234 32.500 0.023 0.000 1.067 76 K HN 0.399 nan 8.250 nan 0.000 0.479 77 V N 5.123 125.048 119.914 0.019 0.000 2.394 77 V HA 0.256 4.375 4.120 -0.001 0.000 0.282 77 V C -0.298 175.818 176.094 0.038 0.000 1.031 77 V CA -0.925 61.392 62.300 0.028 0.000 0.881 77 V CB 1.576 33.409 31.823 0.017 0.000 0.982 77 V HN 0.485 nan 8.190 nan 0.000 0.451 78 V N 3.713 123.654 119.914 0.045 0.000 2.370 78 V HA 0.366 4.485 4.120 -0.001 0.000 0.283 78 V C -0.376 175.703 176.094 -0.024 0.000 1.023 78 V CA -0.398 61.911 62.300 0.016 0.000 0.857 78 V CB 1.800 33.649 31.823 0.043 0.000 0.985 78 V HN 0.947 nan 8.190 nan 0.000 0.443 79 D N 4.942 125.325 120.400 -0.029 0.000 2.485 79 D HA 0.306 4.945 4.640 -0.001 0.000 0.229 79 D C -0.533 175.696 176.300 -0.118 0.000 1.101 79 D CA -0.435 53.564 54.000 -0.003 0.000 0.906 79 D CB 0.869 41.709 40.800 0.067 0.000 1.019 79 D HN 0.206 nan 8.370 nan 0.000 0.516 80 L N 3.428 124.523 121.223 -0.212 0.000 2.456 80 L HA 0.381 4.720 4.340 -0.001 0.000 0.277 80 L C 1.431 178.150 176.870 -0.252 0.000 1.124 80 L CA 0.557 55.207 54.840 -0.317 0.000 0.880 80 L CB 0.444 42.213 42.059 -0.484 0.000 1.192 80 L HN 0.699 nan 8.230 nan 0.000 0.463 81 G N 2.458 111.133 108.800 -0.209 0.000 2.370 81 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.268 81 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.268 81 G C 0.918 175.705 174.900 -0.189 0.000 1.122 81 G CA 0.107 45.099 45.100 -0.180 0.000 0.963 81 G HN 1.011 nan 8.290 nan 0.000 0.500 82 C N -0.837 118.378 119.300 -0.142 0.000 2.449 82 C HA 0.453 4.912 4.460 -0.001 0.000 0.283 82 C C 2.777 177.711 174.990 -0.093 0.000 1.453 82 C CA 0.619 59.566 59.018 -0.119 0.000 1.779 82 C CB -1.351 26.346 27.740 -0.072 0.000 1.779 82 C HN 2.461 nan 8.230 nan 0.000 0.546 83 G N 1.482 110.236 108.800 -0.076 0.000 2.660 83 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.321 83 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.321 83 G C 1.029 175.936 174.900 0.011 0.000 1.246 83 G CA 0.912 45.994 45.100 -0.030 0.000 1.000 83 G HN 0.541 nan 8.290 nan 0.000 0.550 84 R N 1.651 122.177 120.500 0.043 0.000 2.235 84 R HA 0.317 4.657 4.340 -0.001 0.000 0.213 84 R C 1.936 178.320 176.300 0.139 0.000 1.059 84 R CA 1.249 57.407 56.100 0.097 0.000 0.997 84 R CB -0.176 30.191 30.300 0.112 0.000 0.884 84 R HN 1.957 nan 8.270 nan 0.000 0.462 85 G N -0.845 108.009 108.800 0.091 0.000 2.145 85 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.176 85 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.176 85 G C 0.667 175.708 174.900 0.236 0.000 1.013 85 G CA -0.108 45.036 45.100 0.072 0.000 0.689 85 G HN 0.439 nan 8.290 nan 0.000 0.506 86 G N -0.153 108.804 108.800 0.261 0.000 2.421 86 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.216 86 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.216 86 G C 1.462 176.656 174.900 0.490 0.000 1.171 86 G CA 1.675 46.994 45.100 0.364 0.000 0.775 86 G HN 0.432 nan 8.290 nan 0.000 0.543 87 W N 1.329 122.714 121.300 0.141 0.000 2.388 87 W HA 0.115 4.774 4.660 -0.002 0.000 0.294 87 W C 2.987 179.601 176.519 0.158 0.000 1.212 87 W CA 0.861 58.302 57.345 0.160 0.000 1.271 87 W CB -0.911 28.612 29.460 0.105 0.000 1.126 87 W HN 0.165 nan 8.180 nan 0.000 0.535 88 S N -0.911 114.960 115.700 0.285 0.000 2.355 88 S HA -0.190 4.280 4.470 -0.001 0.000 0.222 88 S C 1.661 176.306 174.600 0.075 0.000 1.031 88 S CA 1.293 59.545 58.200 0.086 0.000 0.993 88 S CB -0.890 62.248 63.200 -0.104 0.000 0.859 88 S HN 0.267 nan 8.310 nan 0.000 0.453 89 Y N -0.268 120.154 120.300 0.202 0.000 2.274 89 Y HA -0.186 4.363 4.550 -0.001 0.000 0.290 89 Y C 2.379 178.393 175.900 0.190 0.000 1.145 89 Y CA 1.353 59.564 58.100 0.184 0.000 1.203 89 Y CB -0.316 38.259 38.460 0.192 0.000 0.984 89 Y HN 0.310 nan 8.280 nan 0.000 0.533 90 Y N -0.354 120.107 120.300 0.268 0.000 2.163 90 Y HA -0.287 4.262 4.550 -0.001 0.000 0.288 90 Y C 2.321 178.293 175.900 0.119 0.000 1.136 90 Y CA 1.066 59.272 58.100 0.177 0.000 1.147 90 Y CB -0.893 37.646 38.460 0.131 0.000 0.987 90 Y HN 0.101 nan 8.280 nan 0.000 0.509 91 C N 0.400 119.678 119.300 -0.038 0.000 2.432 91 C HA -0.040 4.420 4.460 -0.001 0.000 0.280 91 C C 2.865 177.785 174.990 -0.117 0.000 1.353 91 C CA 1.189 60.120 59.018 -0.144 0.000 1.766 91 C CB -1.813 25.923 27.740 -0.006 0.000 1.924 91 C HN 0.801 nan 8.230 nan 0.000 0.509 92 G N -0.050 108.732 108.800 -0.030 0.000 2.625 92 G HA2 0.122 4.081 3.960 -0.001 0.000 0.214 92 G HA3 0.122 4.081 3.960 -0.001 0.000 0.214 92 G C 1.437 176.281 174.900 -0.094 0.000 1.132 92 G CA 1.073 46.151 45.100 -0.037 0.000 0.782 92 G HN 0.610 nan 8.290 nan 0.000 0.538 93 G N -0.338 108.423 108.800 -0.066 0.000 3.192 93 G HA2 0.346 4.305 3.960 -0.001 0.000 0.239 93 G HA3 0.346 4.305 3.960 -0.001 0.000 0.239 93 G C 0.460 175.380 174.900 0.034 0.000 1.084 93 G CA -0.488 44.646 45.100 0.057 0.000 0.784 93 G HN 0.307 nan 8.290 nan 0.000 0.540 94 L N 1.546 122.697 121.223 -0.119 0.000 2.319 94 L HA 0.174 4.513 4.340 -0.001 0.000 0.280 94 L C 1.854 178.693 176.870 -0.051 0.000 1.099 94 L CA -0.554 54.217 54.840 -0.116 0.000 0.828 94 L CB 1.433 43.375 42.059 -0.195 0.000 1.150 94 L HN 0.178 nan 8.230 nan 0.000 0.442 95 K N 3.894 124.284 120.400 -0.018 0.000 2.017 95 K HA -0.339 3.981 4.320 -0.001 0.000 0.229 95 K C 0.784 177.369 176.600 -0.024 0.000 1.004 95 K CA 2.958 59.239 56.287 -0.009 0.000 0.991 95 K CB -0.183 32.314 32.500 -0.005 0.000 0.773 95 K HN 0.723 nan 8.250 nan 0.000 0.453 96 N N -0.135 118.544 118.700 -0.035 0.000 2.362 96 N HA 0.105 4.844 4.740 -0.001 0.000 0.211 96 N C -1.080 174.404 175.510 -0.044 0.000 1.170 96 N CA -0.430 52.598 53.050 -0.037 0.000 0.828 96 N CB 0.775 39.240 38.487 -0.038 0.000 1.034 96 N HN -0.029 nan 8.380 nan 0.000 0.475 97 V N 1.098 120.980 119.914 -0.054 0.000 2.465 97 V HA 0.240 4.360 4.120 -0.001 0.000 0.279 97 V C 0.913 176.969 176.094 -0.063 0.000 1.045 97 V CA -0.377 61.888 62.300 -0.058 0.000 0.938 97 V CB 1.662 33.443 31.823 -0.071 0.000 0.986 97 V HN 0.251 nan 8.190 nan 0.000 0.467 98 R N 2.316 122.784 120.500 -0.053 0.000 2.140 98 R HA 0.312 4.651 4.340 -0.001 0.000 0.200 98 R C 0.548 176.811 176.300 -0.061 0.000 1.069 98 R CA 0.277 56.342 56.100 -0.058 0.000 1.088 98 R CB 0.441 30.715 30.300 -0.044 0.000 1.012 98 R HN 0.787 nan 8.270 nan 0.000 0.500 99 E N 0.691 120.864 120.200 -0.044 0.000 2.314 99 E HA 0.407 4.756 4.350 -0.001 0.000 0.272 99 E C -1.507 175.079 176.600 -0.024 0.000 0.884 99 E CA -0.511 55.867 56.400 -0.037 0.000 0.753 99 E CB 2.435 32.122 29.700 -0.022 0.000 1.213 99 E HN -0.232 nan 8.360 nan 0.000 0.432 100 V N 4.159 124.057 119.914 -0.026 0.000 2.531 100 V HA 0.412 4.531 4.120 -0.001 0.000 0.301 100 V C -0.570 175.515 176.094 -0.015 0.000 1.034 100 V CA -0.771 61.519 62.300 -0.017 0.000 0.865 100 V CB 1.741 33.548 31.823 -0.026 0.000 0.995 100 V HN 0.588 nan 8.190 nan 0.000 0.424 101 K N 3.070 123.470 120.400 -0.002 0.000 2.450 101 K HA 0.702 5.021 4.320 -0.001 0.000 0.257 101 K C -0.090 176.501 176.600 -0.015 0.000 0.953 101 K CA -0.351 55.936 56.287 0.000 0.000 0.844 101 K CB 1.654 34.172 32.500 0.031 0.000 1.103 101 K HN 0.906 nan 8.250 nan 0.000 0.429 102 G N 4.227 113.006 108.800 -0.036 0.000 2.415 102 G HA2 0.619 4.578 3.960 -0.001 0.000 0.327 102 G HA3 0.619 4.578 3.960 -0.001 0.000 0.327 102 G C -1.075 173.794 174.900 -0.050 0.000 1.182 102 G CA -0.680 44.389 45.100 -0.052 0.000 0.924 102 G HN 0.494 nan 8.290 nan 0.000 0.470 103 L N 1.792 122.972 121.223 -0.071 0.000 2.410 103 L HA 0.707 5.047 4.340 -0.001 0.000 0.270 103 L C -0.004 176.822 176.870 -0.072 0.000 0.983 103 L CA -0.823 53.981 54.840 -0.059 0.000 0.822 103 L CB 2.553 44.578 42.059 -0.058 0.000 1.285 103 L HN 0.724 nan 8.230 nan 0.000 0.409 104 T N -2.155 112.373 114.554 -0.044 0.000 2.841 104 T HA 0.409 4.758 4.350 -0.001 0.000 0.296 104 T C 0.391 175.073 174.700 -0.031 0.000 1.166 104 T CA -0.981 61.090 62.100 -0.049 0.000 1.007 104 T CB 2.527 71.367 68.868 -0.047 0.000 1.253 104 T HN 0.424 nan 8.240 nan 0.000 0.511 105 K N 0.310 120.675 120.400 -0.058 0.000 2.007 105 K HA 0.341 4.661 4.320 -0.001 0.000 0.206 105 K C 1.478 178.060 176.600 -0.031 0.000 1.047 105 K CA 1.014 57.262 56.287 -0.065 0.000 0.937 105 K CB -0.879 31.512 32.500 -0.181 0.000 0.718 105 K HN 1.000 nan 8.250 nan 0.000 0.438 106 G N 0.546 109.333 108.800 -0.022 0.000 2.601 106 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.261 106 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.261 106 G C 0.238 175.215 174.900 0.128 0.000 1.289 106 G CA -0.154 44.985 45.100 0.064 0.000 0.920 106 G HN 0.818 nan 8.290 nan 0.000 0.571 107 G N -1.654 107.217 108.800 0.119 0.000 2.730 107 G HA2 0.351 4.310 3.960 -0.001 0.000 0.686 107 G HA3 0.351 4.310 3.960 -0.001 0.000 0.686 107 G C -1.691 173.284 174.900 0.125 0.000 1.343 107 G CA 0.500 45.675 45.100 0.125 0.000 0.826 107 G HN 1.532 nan 8.290 nan 0.000 0.582 108 P HA 0.270 nan 4.420 nan 0.000 0.263 108 P C 1.172 178.433 177.300 -0.066 0.000 1.175 108 P CA 2.010 65.117 63.100 0.012 0.000 0.761 108 P CB 0.304 32.007 31.700 0.005 0.000 0.794 109 G N 1.119 109.851 108.800 -0.112 0.000 2.153 109 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.252 109 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.252 109 G C -0.019 174.598 174.900 -0.471 0.000 0.994 109 G CA -0.008 44.935 45.100 -0.263 0.000 0.698 109 G HN 0.819 nan 8.290 nan 0.000 0.521 110 H N -0.547 118.533 119.070 0.017 0.000 2.894 110 H HA 0.348 4.903 4.556 -0.001 0.000 0.367 110 H C -0.476 174.863 175.328 0.018 0.000 1.144 110 H CA -0.952 55.106 56.048 0.017 0.000 1.180 110 H CB 1.530 31.303 29.762 0.019 0.000 1.758 110 H HN 0.143 nan 8.280 nan 0.000 0.541 111 E N 2.179 122.474 120.200 0.158 0.000 2.417 111 E HA 0.029 4.378 4.350 -0.001 0.000 0.261 111 E C 0.055 176.705 176.600 0.082 0.000 1.000 111 E CA 0.279 56.735 56.400 0.093 0.000 0.919 111 E CB 0.601 30.342 29.700 0.068 0.000 0.955 111 E HN 0.406 nan 8.360 nan 0.000 0.455 112 E N 3.913 124.156 120.200 0.072 0.000 2.191 112 E HA 0.306 4.656 4.350 -0.001 0.000 0.274 112 E C -2.148 174.492 176.600 0.067 0.000 0.948 112 E CA -2.065 54.373 56.400 0.064 0.000 0.802 112 E CB 1.357 31.093 29.700 0.061 0.000 1.137 112 E HN 0.225 nan 8.360 nan 0.000 0.397 113 P HA 0.072 nan 4.420 nan 0.000 0.266 113 P C -0.240 177.131 177.300 0.119 0.000 1.195 113 P CA 0.439 63.592 63.100 0.087 0.000 0.768 113 P CB 0.611 32.344 31.700 0.056 0.000 0.838 114 I N 4.885 125.566 120.570 0.186 0.000 2.362 114 I HA 0.245 4.415 4.170 -0.001 0.000 0.289 114 I C -1.847 174.396 176.117 0.210 0.000 0.994 114 I CA -2.823 58.572 61.300 0.159 0.000 1.158 114 I CB 1.888 39.961 38.000 0.123 0.000 1.315 114 I HN 0.161 nan 8.210 nan 0.000 0.451 115 P HA 0.129 nan 4.420 nan 0.000 0.267 115 P C -0.986 176.276 177.300 -0.064 0.000 1.205 115 P CA 0.090 63.248 63.100 0.097 0.000 0.765 115 P CB 0.892 32.603 31.700 0.019 0.000 0.828 116 M N 1.812 121.301 119.600 -0.185 0.000 2.593 116 M HA 0.191 4.670 4.480 -0.001 0.000 0.290 116 M C 0.560 176.538 176.300 -0.536 0.000 1.244 116 M CA -0.665 54.357 55.300 -0.464 0.000 0.857 116 M CB 1.997 34.037 32.600 -0.934 0.000 1.738 116 M HN 0.399 nan 8.290 nan 0.000 0.461 117 S N -1.243 114.125 115.700 -0.553 0.000 2.651 117 S HA 0.198 4.668 4.470 -0.001 0.000 0.246 117 S C 0.364 174.860 174.600 -0.174 0.000 1.039 117 S CA -0.373 57.339 58.200 -0.813 0.000 1.013 117 S CB -0.742 62.053 63.200 -0.675 0.000 0.861 117 S HN 0.790 nan 8.310 nan 0.000 0.485 118 T N -0.251 114.263 114.554 -0.066 0.000 2.802 118 T HA 0.224 4.573 4.350 -0.001 0.000 0.305 118 T C -0.064 174.843 174.700 0.345 0.000 1.053 118 T CA -0.476 61.678 62.100 0.090 0.000 1.058 118 T CB -0.123 68.765 68.868 0.033 0.000 0.988 118 T HN 0.327 nan 8.240 nan 0.000 0.539 119 Y N 1.366 121.753 120.300 0.146 0.000 2.802 119 Y HA 0.284 4.833 4.550 -0.001 0.000 0.333 119 Y C 1.513 177.480 175.900 0.111 0.000 1.244 119 Y CA 1.002 59.176 58.100 0.123 0.000 1.558 119 Y CB -0.738 37.758 38.460 0.061 0.000 1.233 119 Y HN 1.221 nan 8.280 nan 0.000 0.547 120 G N 5.579 114.083 108.800 -0.494 0.000 2.157 120 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.248 120 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.248 120 G C 1.015 175.794 174.900 -0.202 0.000 0.979 120 G CA 0.320 45.129 45.100 -0.485 0.000 0.650 120 G HN 1.030 nan 8.290 nan 0.000 0.529 121 W N 1.821 123.113 121.300 -0.013 0.000 2.341 121 W HA -0.234 4.425 4.660 -0.001 0.000 0.283 121 W C 1.640 178.197 176.519 0.063 0.000 1.215 121 W CA 1.273 58.691 57.345 0.121 0.000 1.211 121 W CB -1.202 28.330 29.460 0.121 0.000 1.131 121 W HN 0.655 nan 8.180 nan 0.000 0.552 122 N N 1.547 119.687 118.700 -0.933 0.000 2.381 122 N HA -0.136 4.603 4.740 -0.001 0.000 0.182 122 N C 1.781 177.089 175.510 -0.337 0.000 1.025 122 N CA 1.233 53.766 53.050 -0.861 0.000 0.888 122 N CB -0.815 37.010 38.487 -1.104 0.000 0.965 122 N HN 0.245 nan 8.380 nan 0.000 0.438 123 L N 0.831 121.899 121.223 -0.258 0.000 2.591 123 L HA 0.234 4.573 4.340 -0.001 0.000 0.228 123 L C 0.030 176.857 176.870 -0.072 0.000 1.133 123 L CA -0.125 54.623 54.840 -0.154 0.000 0.880 123 L CB 0.225 42.186 42.059 -0.164 0.000 1.033 123 L HN 0.010 nan 8.230 nan 0.000 0.450 124 V N 1.032 120.934 119.914 -0.019 0.000 2.398 124 V HA 0.346 4.465 4.120 -0.001 0.000 0.286 124 V C 0.018 176.127 176.094 0.025 0.000 1.026 124 V CA -0.461 61.839 62.300 -0.001 0.000 0.868 124 V CB 1.589 33.410 31.823 -0.003 0.000 0.982 124 V HN 0.238 nan 8.190 nan 0.000 0.443 125 R N 5.168 125.663 120.500 -0.009 0.000 2.439 125 R HA 0.707 5.046 4.340 -0.001 0.000 0.310 125 R C -1.468 174.819 176.300 -0.021 0.000 0.955 125 R CA -0.589 55.517 56.100 0.011 0.000 0.853 125 R CB 1.838 32.150 30.300 0.020 0.000 1.171 125 R HN 0.597 nan 8.270 nan 0.000 0.449 126 L N 3.681 124.893 121.223 -0.019 0.000 2.341 126 L HA 0.464 4.803 4.340 -0.001 0.000 0.278 126 L C -0.429 176.444 176.870 0.004 0.000 1.005 126 L CA -0.858 53.962 54.840 -0.033 0.000 0.818 126 L CB 1.928 43.944 42.059 -0.072 0.000 1.259 126 L HN 0.522 nan 8.230 nan 0.000 0.418 127 Q N 1.733 121.535 119.800 0.004 0.000 2.323 127 Q HA 0.635 4.974 4.340 -0.001 0.000 0.271 127 Q C -0.830 175.178 176.000 0.013 0.000 1.048 127 Q CA -0.814 54.999 55.803 0.018 0.000 0.792 127 Q CB 2.339 31.092 28.738 0.025 0.000 1.280 127 Q HN 0.648 nan 8.270 nan 0.000 0.441 128 S N 0.608 116.320 115.700 0.021 0.000 2.758 128 S HA 0.797 5.266 4.470 -0.001 0.000 0.292 128 S C 0.865 175.479 174.600 0.024 0.000 1.131 128 S CA -0.032 58.179 58.200 0.019 0.000 0.997 128 S CB 1.175 64.391 63.200 0.027 0.000 1.111 128 S HN 1.484 nan 8.310 nan 0.000 0.552 129 G N -0.958 107.856 108.800 0.023 0.000 2.160 129 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.244 129 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.244 129 G C -0.245 174.676 174.900 0.035 0.000 1.022 129 G CA 0.038 45.156 45.100 0.029 0.000 0.741 129 G HN 1.196 nan 8.290 nan 0.000 0.508 130 V N 0.372 120.305 119.914 0.032 0.000 2.540 130 V HA 0.603 4.722 4.120 -0.001 0.000 0.302 130 V C -0.512 175.619 176.094 0.062 0.000 1.035 130 V CA -0.837 61.493 62.300 0.050 0.000 0.873 130 V CB 2.084 33.931 31.823 0.040 0.000 0.992 130 V HN 0.305 nan 8.190 nan 0.000 0.428 131 D N 3.596 124.066 120.400 0.117 0.000 2.477 131 D HA 0.168 4.808 4.640 -0.001 0.000 0.239 131 D C 1.181 177.611 176.300 0.216 0.000 1.102 131 D CA -0.295 53.818 54.000 0.188 0.000 0.901 131 D CB 1.820 42.776 40.800 0.259 0.000 1.026 131 D HN 0.425 nan 8.370 nan 0.000 0.515 132 V N 2.202 122.163 119.914 0.078 0.000 2.428 132 V HA -0.304 3.815 4.120 -0.001 0.000 0.255 132 V C 1.807 177.870 176.094 -0.052 0.000 1.080 132 V CA 1.352 63.621 62.300 -0.052 0.000 1.083 132 V CB -1.358 30.279 31.823 -0.309 0.000 0.665 132 V HN 0.359 nan 8.190 nan 0.000 0.461 133 F N 0.109 120.042 119.950 -0.028 0.000 2.333 133 F HA 0.157 4.683 4.527 -0.002 0.000 0.300 133 F C 1.480 176.927 175.800 -0.588 0.000 1.083 133 F CA 1.271 59.108 58.000 -0.271 0.000 1.395 133 F CB -0.307 38.497 39.000 -0.325 0.000 1.056 133 F HN 0.221 nan 8.300 nan 0.000 0.529 134 F N 0.418 120.507 119.950 0.233 0.000 2.881 134 F HA 0.321 4.847 4.527 -0.001 0.000 0.343 134 F C 0.203 176.077 175.800 0.122 0.000 1.233 134 F CA -0.946 57.147 58.000 0.155 0.000 1.262 134 F CB 0.004 39.075 39.000 0.118 0.000 0.980 134 F HN -0.247 nan 8.300 nan 0.000 0.506 135 I N -1.605 119.092 120.570 0.213 0.000 2.846 135 I HA 0.732 4.902 4.170 -0.001 0.000 0.307 135 I C -2.596 173.592 176.117 0.119 0.000 1.053 135 I CA -2.490 58.918 61.300 0.180 0.000 1.050 135 I CB 1.899 40.025 38.000 0.210 0.000 1.239 135 I HN -0.229 nan 8.210 nan 0.000 0.439 136 P HA 0.423 nan 4.420 nan 0.000 0.278 136 P C -2.743 174.343 177.300 -0.357 0.000 1.238 136 P CA -1.535 61.494 63.100 -0.118 0.000 0.794 136 P CB 0.290 31.933 31.700 -0.095 0.000 0.955 137 P HA 0.207 nan 4.420 nan 0.000 0.271 137 P C -0.303 176.362 177.300 -1.059 0.000 1.226 137 P CA 0.267 62.321 63.100 -1.744 0.000 0.765 137 P CB 0.456 31.248 31.700 -1.515 0.000 0.835 138 E N 2.310 121.869 120.200 -1.068 0.000 2.277 138 E HA 0.219 4.569 4.350 -0.001 0.000 0.274 138 E C 0.290 176.780 176.600 -0.185 0.000 1.022 138 E CA -0.957 55.242 56.400 -0.334 0.000 0.853 138 E CB 0.933 30.621 29.700 -0.020 0.000 1.086 138 E HN 0.412 nan 8.360 nan 0.000 0.397 139 R N 0.925 121.371 120.500 -0.090 0.000 2.537 139 R HA 0.260 4.599 4.340 -0.001 0.000 0.280 139 R C -0.554 175.776 176.300 0.050 0.000 1.058 139 R CA -0.342 55.743 56.100 -0.026 0.000 1.057 139 R CB -0.115 30.169 30.300 -0.027 0.000 0.973 139 R HN 0.646 nan 8.270 nan 0.000 0.438 140 C N 0.918 120.266 119.300 0.080 0.000 3.171 140 C HA 0.381 4.840 4.460 -0.001 0.000 0.336 140 C C 0.270 175.306 174.990 0.078 0.000 1.198 140 C CA -0.905 58.172 59.018 0.098 0.000 1.319 140 C CB 2.108 29.948 27.740 0.168 0.000 1.682 140 C HN 0.926 nan 8.230 nan 0.000 0.497 141 D N 1.143 121.575 120.400 0.053 0.000 2.213 141 D HA 0.068 4.708 4.640 -0.001 0.000 0.205 141 D C 0.962 177.283 176.300 0.035 0.000 0.961 141 D CA 1.840 55.861 54.000 0.036 0.000 0.853 141 D CB 0.380 41.189 40.800 0.014 0.000 0.967 141 D HN 0.928 nan 8.370 nan 0.000 0.496 142 T N -0.859 113.718 114.554 0.039 0.000 2.921 142 T HA 0.528 4.877 4.350 -0.001 0.000 0.297 142 T C -1.049 173.687 174.700 0.059 0.000 1.013 142 T CA -0.974 61.144 62.100 0.031 0.000 0.990 142 T CB 2.240 71.105 68.868 -0.005 0.000 1.023 142 T HN -0.082 nan 8.240 nan 0.000 0.447 143 L N 4.275 125.544 121.223 0.077 0.000 2.325 143 L HA 0.735 5.074 4.340 -0.001 0.000 0.281 143 L C -1.506 175.409 176.870 0.075 0.000 1.004 143 L CA -0.808 54.068 54.840 0.060 0.000 0.823 143 L CB 1.143 43.234 42.059 0.053 0.000 1.236 143 L HN 0.786 nan 8.230 nan 0.000 0.415 144 L N 4.938 126.213 121.223 0.088 0.000 2.346 144 L HA 0.703 5.042 4.340 -0.001 0.000 0.274 144 L C -0.879 176.094 176.870 0.171 0.000 1.007 144 L CA -0.702 54.285 54.840 0.245 0.000 0.818 144 L CB 1.977 44.280 42.059 0.407 0.000 1.284 144 L HN 0.700 nan 8.230 nan 0.000 0.424 145 C N 1.549 121.003 119.300 0.257 0.000 2.716 145 C HA 0.359 4.819 4.460 -0.001 0.000 0.366 145 C C -0.368 174.612 174.990 -0.016 0.000 1.073 145 C CA -0.471 58.547 59.018 -0.000 0.000 1.260 145 C CB 1.224 28.905 27.740 -0.098 0.000 1.755 145 C HN 0.904 nan 8.230 nan 0.000 0.475 146 D N 4.049 124.258 120.400 -0.320 0.000 2.670 146 D HA 0.376 5.016 4.640 -0.001 0.000 0.255 146 D C 0.156 176.324 176.300 -0.220 0.000 1.286 146 D CA 0.070 53.836 54.000 -0.390 0.000 0.830 146 D CB 0.006 40.153 40.800 -1.087 0.000 1.065 146 D HN 0.647 nan 8.370 nan 0.000 0.486 147 I N 0.160 120.639 120.570 -0.152 0.000 2.472 147 I HA 0.557 4.727 4.170 -0.001 0.000 0.290 147 I C 0.703 176.799 176.117 -0.035 0.000 1.016 147 I CA -0.269 60.978 61.300 -0.088 0.000 1.348 147 I CB 1.786 39.736 38.000 -0.083 0.000 1.417 147 I HN 0.132 nan 8.210 nan 0.000 0.521 148 G N 4.972 113.772 108.800 0.001 0.000 2.040 148 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.195 148 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.195 148 G C -1.131 173.787 174.900 0.031 0.000 2.245 148 G CA -0.802 44.308 45.100 0.016 0.000 0.911 148 G HN 0.636 nan 8.290 nan 0.000 0.566 149 E N 1.729 121.954 120.200 0.042 0.000 2.229 149 E HA 0.506 4.855 4.350 -0.001 0.000 0.283 149 E C 0.975 177.607 176.600 0.053 0.000 1.030 149 E CA -0.264 56.167 56.400 0.051 0.000 0.836 149 E CB 0.782 30.513 29.700 0.052 0.000 1.068 149 E HN 0.622 nan 8.360 nan 0.000 0.401 150 S N 3.111 118.854 115.700 0.071 0.000 2.584 150 S HA 0.317 4.787 4.470 -0.001 0.000 0.273 150 S C -0.182 174.460 174.600 0.070 0.000 1.311 150 S CA -0.679 57.573 58.200 0.088 0.000 1.034 150 S CB 1.672 64.950 63.200 0.131 0.000 0.939 150 S HN 0.303 nan 8.310 nan 0.000 0.513 151 S N 2.235 117.976 115.700 0.069 0.000 2.536 151 S HA 0.597 5.067 4.470 -0.001 0.000 0.287 151 S C -2.340 172.290 174.600 0.051 0.000 1.101 151 S CA -1.619 56.608 58.200 0.046 0.000 0.950 151 S CB 1.396 64.614 63.200 0.030 0.000 1.056 151 S HN 0.530 nan 8.310 nan 0.000 0.481 152 P HA -0.044 nan 4.420 nan 0.000 0.221 152 P C -0.146 177.169 177.300 0.025 0.000 1.145 152 P CA 0.752 63.858 63.100 0.009 0.000 0.795 152 P CB 0.036 31.721 31.700 -0.024 0.000 0.775 153 N N 0.009 118.726 118.700 0.027 0.000 2.437 153 N HA 0.068 4.807 4.740 -0.001 0.000 0.243 153 N C -1.583 173.955 175.510 0.047 0.000 1.041 153 N CA -2.230 50.839 53.050 0.031 0.000 0.940 153 N CB 0.925 39.421 38.487 0.014 0.000 1.133 153 N HN -0.015 nan 8.380 nan 0.000 0.506 154 P HA -0.124 nan 4.420 nan 0.000 0.223 154 P C 1.014 178.322 177.300 0.013 0.000 1.144 154 P CA 1.229 64.377 63.100 0.081 0.000 0.783 154 P CB 0.133 31.945 31.700 0.188 0.000 0.771 155 T N -3.439 111.124 114.554 0.015 0.000 2.978 155 T HA -0.004 4.346 4.350 -0.001 0.000 0.262 155 T C 1.950 176.642 174.700 -0.015 0.000 1.063 155 T CA 0.579 62.676 62.100 -0.005 0.000 1.140 155 T CB -1.286 67.583 68.868 0.002 0.000 0.886 155 T HN -0.124 nan 8.240 nan 0.000 0.470 156 V N 2.165 122.076 119.914 -0.005 0.000 2.343 156 V HA -0.151 3.969 4.120 -0.001 0.000 0.247 156 V C 2.777 178.861 176.094 -0.016 0.000 1.051 156 V CA 2.069 64.364 62.300 -0.009 0.000 1.036 156 V CB -0.705 31.118 31.823 -0.000 0.000 0.654 156 V HN 0.580 nan 8.190 nan 0.000 0.451 157 E N 0.538 120.729 120.200 -0.014 0.000 2.077 157 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 157 E C 2.358 178.921 176.600 -0.062 0.000 0.989 157 E CA 1.259 57.643 56.400 -0.027 0.000 0.800 157 E CB -0.391 29.297 29.700 -0.021 0.000 0.746 157 E HN 0.587 nan 8.360 nan 0.000 0.452 158 A N 1.496 124.265 122.820 -0.085 0.000 1.948 158 A HA -0.173 4.147 4.320 -0.001 0.000 0.220 158 A C 2.404 179.950 177.584 -0.063 0.000 1.177 158 A CA 1.932 53.909 52.037 -0.099 0.000 0.636 158 A CB -1.192 17.752 19.000 -0.093 0.000 0.815 158 A HN 0.370 nan 8.150 nan 0.000 0.449 159 G N -0.731 108.043 108.800 -0.044 0.000 2.414 159 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.215 159 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.215 159 G C 1.736 176.619 174.900 -0.028 0.000 1.188 159 G CA 0.799 45.878 45.100 -0.034 0.000 0.783 159 G HN 0.565 nan 8.290 nan 0.000 0.537 160 R N -0.172 120.313 120.500 -0.025 0.000 2.103 160 R HA -0.077 4.263 4.340 -0.001 0.000 0.242 160 R C 2.832 179.144 176.300 0.021 0.000 1.142 160 R CA 1.806 57.904 56.100 -0.004 0.000 0.960 160 R CB -0.795 29.505 30.300 0.001 0.000 0.858 160 R HN 0.290 nan 8.270 nan 0.000 0.439 161 T N 1.663 116.207 114.554 -0.016 0.000 2.684 161 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 161 T C 1.912 176.603 174.700 -0.015 0.000 1.036 161 T CA 1.249 63.331 62.100 -0.030 0.000 1.148 161 T CB -0.209 68.612 68.868 -0.080 0.000 0.863 161 T HN 0.125 nan 8.240 nan 0.000 0.436 162 L N 0.378 121.588 121.223 -0.022 0.000 2.012 162 L HA -0.110 4.229 4.340 -0.001 0.000 0.210 162 L C 2.918 179.809 176.870 0.035 0.000 1.073 162 L CA 1.423 56.255 54.840 -0.014 0.000 0.748 162 L CB -0.573 41.473 42.059 -0.023 0.000 0.891 162 L HN 0.141 nan 8.230 nan 0.000 0.431 163 R N -0.384 120.161 120.500 0.075 0.000 2.103 163 R HA -0.177 4.163 4.340 -0.001 0.000 0.242 163 R C 2.251 178.727 176.300 0.293 0.000 1.142 163 R CA 1.588 57.808 56.100 0.199 0.000 0.960 163 R CB -0.630 29.771 30.300 0.169 0.000 0.858 163 R HN 0.225 nan 8.270 nan 0.000 0.439 164 V N 1.342 121.367 119.914 0.186 0.000 2.358 164 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 164 V C 2.316 178.398 176.094 -0.021 0.000 1.047 164 V CA 1.512 63.830 62.300 0.031 0.000 1.035 164 V CB -0.325 31.505 31.823 0.012 0.000 0.658 164 V HN 0.286 nan 8.190 nan 0.000 0.452 165 L N 0.070 121.291 121.223 -0.003 0.000 2.046 165 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 165 L C 2.457 179.324 176.870 -0.006 0.000 1.077 165 L CA 1.505 56.335 54.840 -0.018 0.000 0.747 165 L CB -0.763 41.258 42.059 -0.064 0.000 0.896 165 L HN 0.395 nan 8.230 nan 0.000 0.432 166 N N 0.186 118.892 118.700 0.010 0.000 2.188 166 N HA -0.172 4.568 4.740 -0.001 0.000 0.184 166 N C 1.934 177.461 175.510 0.029 0.000 1.018 166 N CA 1.035 54.099 53.050 0.023 0.000 0.858 166 N CB -0.227 38.280 38.487 0.034 0.000 0.989 166 N HN 0.302 nan 8.380 nan 0.000 0.426 167 L N 1.464 122.688 121.223 0.002 0.000 1.971 167 L HA -0.188 4.151 4.340 -0.001 0.000 0.215 167 L C 2.406 179.294 176.870 0.030 0.000 1.072 167 L CA 1.670 56.480 54.840 -0.051 0.000 0.758 167 L CB -0.452 41.414 42.059 -0.322 0.000 0.889 167 L HN 0.068 nan 8.230 nan 0.000 0.433 168 V N -2.587 117.296 119.914 -0.053 0.000 2.407 168 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 168 V C 2.236 178.343 176.094 0.022 0.000 1.055 168 V CA 2.075 64.352 62.300 -0.039 0.000 1.049 168 V CB -0.888 30.885 31.823 -0.082 0.000 0.662 168 V HN 0.633 nan 8.190 nan 0.000 0.455 169 E N 1.069 121.279 120.200 0.017 0.000 2.160 169 E HA -0.278 4.071 4.350 -0.001 0.000 0.195 169 E C 1.839 178.469 176.600 0.050 0.000 0.991 169 E CA 1.751 58.152 56.400 0.001 0.000 0.810 169 E CB -0.155 29.570 29.700 0.041 0.000 0.742 169 E HN 0.721 nan 8.360 nan 0.000 0.466 170 N N -0.825 117.939 118.700 0.107 0.000 2.459 170 N HA -0.096 4.643 4.740 -0.001 0.000 0.181 170 N C 0.233 175.760 175.510 0.029 0.000 1.046 170 N CA 0.781 53.876 53.050 0.074 0.000 0.904 170 N CB -0.042 38.494 38.487 0.082 0.000 0.964 170 N HN 0.343 nan 8.380 nan 0.000 0.444 171 W N 0.171 121.421 121.300 -0.082 0.000 3.103 171 W HA 0.393 5.054 4.660 0.001 0.000 0.325 171 W C -0.193 176.282 176.519 -0.073 0.000 1.170 171 W CA -0.394 56.908 57.345 -0.072 0.000 1.712 171 W CB 0.091 29.502 29.460 -0.082 0.000 1.068 171 W HN -0.178 nan 8.180 nan 0.000 0.592 172 L N 1.784 123.051 121.223 0.073 0.000 2.305 172 L HA 0.322 4.661 4.340 -0.001 0.000 0.281 172 L C 1.141 178.070 176.870 0.098 0.000 1.085 172 L CA -0.070 54.758 54.840 -0.020 0.000 0.813 172 L CB 0.953 42.770 42.059 -0.403 0.000 1.157 172 L HN -0.105 nan 8.230 nan 0.000 0.436 173 S N 1.815 117.595 115.700 0.133 0.000 4.413 173 S HA 0.321 4.790 4.470 -0.001 0.000 0.213 173 S C 0.899 175.597 174.600 0.163 0.000 1.104 173 S CA -0.449 57.836 58.200 0.141 0.000 1.790 173 S CB 0.177 63.422 63.200 0.076 0.000 0.973 173 S HN 0.655 nan 8.310 nan 0.000 0.757 174 N N 2.967 121.727 118.700 0.101 0.000 2.006 174 N HA -0.197 4.543 4.740 -0.001 0.000 0.187 174 N C -0.099 175.475 175.510 0.107 0.000 1.090 174 N CA 1.707 54.807 53.050 0.082 0.000 0.915 174 N CB -1.297 37.219 38.487 0.050 0.000 1.053 174 N HN 0.686 nan 8.380 nan 0.000 0.505 175 N N -0.359 118.389 118.700 0.080 0.000 2.635 175 N HA 0.195 4.934 4.740 -0.001 0.000 0.307 175 N C -1.141 174.407 175.510 0.063 0.000 1.433 175 N CA -0.147 52.945 53.050 0.071 0.000 0.973 175 N CB 0.818 39.322 38.487 0.029 0.000 1.304 175 N HN 0.235 nan 8.380 nan 0.000 0.507 176 T N 1.221 115.845 114.554 0.116 0.000 2.908 176 T HA -0.022 4.328 4.350 -0.001 0.000 0.301 176 T C 0.467 175.218 174.700 0.085 0.000 1.019 176 T CA 0.158 62.326 62.100 0.112 0.000 1.152 176 T CB 0.541 69.501 68.868 0.153 0.000 0.966 176 T HN 0.155 nan 8.240 nan 0.000 0.540 177 Q N 2.291 122.083 119.800 -0.013 0.000 2.293 177 Q HA 0.525 4.864 4.340 -0.001 0.000 0.251 177 Q C -0.439 175.501 176.000 -0.100 0.000 0.930 177 Q CA -0.095 55.604 55.803 -0.173 0.000 0.893 177 Q CB 1.001 29.655 28.738 -0.139 0.000 1.215 177 Q HN 0.724 nan 8.270 nan 0.000 0.425 178 F N -1.261 118.559 119.950 -0.217 0.000 2.668 178 F HA 0.625 5.152 4.527 -0.001 0.000 0.309 178 F C -1.233 174.399 175.800 -0.280 0.000 1.117 178 F CA -1.280 56.568 58.000 -0.254 0.000 0.951 178 F CB 1.153 39.928 39.000 -0.376 0.000 1.323 178 F HN 0.418 nan 8.300 nan 0.000 0.451 179 C N 3.322 122.683 119.300 0.103 0.000 2.679 179 C HA 0.831 5.290 4.460 -0.001 0.000 0.354 179 C C -1.583 173.574 174.990 0.277 0.000 1.067 179 C CA -0.358 58.684 59.018 0.040 0.000 1.317 179 C CB 0.374 28.001 27.740 -0.189 0.000 1.843 179 C HN 0.827 nan 8.230 nan 0.000 0.459 180 V N 6.285 126.389 119.914 0.318 0.000 2.531 180 V HA 0.446 4.566 4.120 -0.001 0.000 0.301 180 V C 0.004 176.239 176.094 0.236 0.000 1.034 180 V CA -0.694 61.790 62.300 0.306 0.000 0.865 180 V CB 1.860 33.800 31.823 0.195 0.000 0.995 180 V HN 0.827 nan 8.190 nan 0.000 0.424 181 K N 3.260 123.706 120.400 0.077 0.000 2.401 181 K HA 0.402 4.721 4.320 -0.001 0.000 0.278 181 K C -0.930 175.517 176.600 -0.254 0.000 1.018 181 K CA -0.108 55.873 56.287 -0.510 0.000 0.981 181 K CB 0.963 33.236 32.500 -0.380 0.000 0.933 181 K HN 0.491 nan 8.250 nan 0.000 0.477 182 V N 7.532 127.271 119.914 -0.292 0.000 2.276 182 V HA 0.014 4.134 4.120 -0.001 0.000 0.268 182 V C 0.968 176.985 176.094 -0.129 0.000 1.032 182 V CA -0.591 61.628 62.300 -0.134 0.000 0.810 182 V CB 0.633 32.414 31.823 -0.070 0.000 1.060 182 V HN 0.872 nan 8.190 nan 0.000 0.446 183 L N 3.369 124.529 121.223 -0.106 0.000 1.991 183 L HA -0.105 4.235 4.340 -0.001 0.000 0.221 183 L C 1.197 178.049 176.870 -0.030 0.000 1.079 183 L CA 2.168 56.979 54.840 -0.049 0.000 0.778 183 L CB -0.154 41.889 42.059 -0.026 0.000 0.893 183 L HN 0.673 nan 8.230 nan 0.000 0.437 184 N N -0.646 117.982 118.700 -0.120 0.000 2.696 184 N HA 0.255 4.994 4.740 -0.001 0.000 0.246 184 N C -2.265 173.033 175.510 -0.353 0.000 1.057 184 N CA -1.733 51.133 53.050 -0.306 0.000 0.867 184 N CB 1.342 39.592 38.487 -0.396 0.000 1.141 184 N HN 0.189 nan 8.380 nan 0.000 0.517 185 P HA 0.028 nan 4.420 nan 0.000 0.251 185 P C 0.499 177.701 177.300 -0.164 0.000 1.223 185 P CA 0.388 63.390 63.100 -0.163 0.000 0.796 185 P CB -0.065 31.616 31.700 -0.032 0.000 1.068 186 Y N -3.285 116.874 120.300 -0.236 0.000 2.497 186 Y HA 0.374 4.924 4.550 -0.001 0.000 0.265 186 Y C 1.161 176.998 175.900 -0.104 0.000 1.111 186 Y CA -0.697 57.274 58.100 -0.215 0.000 1.288 186 Y CB -0.881 37.361 38.460 -0.364 0.000 1.082 186 Y HN -0.302 nan 8.280 nan 0.000 0.536 187 M N 3.374 122.763 119.600 -0.352 0.000 2.239 187 M HA 0.092 4.571 4.480 -0.001 0.000 0.348 187 M C -1.586 174.667 176.300 -0.078 0.000 1.239 187 M CA -2.632 52.574 55.300 -0.158 0.000 1.114 187 M CB 0.397 32.857 32.600 -0.233 0.000 1.641 187 M HN 0.048 nan 8.290 nan 0.000 0.453 188 P HA -0.084 nan 4.420 nan 0.000 0.220 188 P C 1.146 178.423 177.300 -0.038 0.000 1.148 188 P CA 1.229 64.318 63.100 -0.018 0.000 0.803 188 P CB -0.118 31.584 31.700 0.002 0.000 0.782 189 S N -0.801 114.872 115.700 -0.046 0.000 2.387 189 S HA -0.079 4.390 4.470 -0.001 0.000 0.226 189 S C 2.065 176.623 174.600 -0.070 0.000 1.026 189 S CA 1.009 59.179 58.200 -0.049 0.000 0.972 189 S CB -1.771 61.402 63.200 -0.045 0.000 0.814 189 S HN -0.040 nan 8.310 nan 0.000 0.477 190 V N 2.349 122.207 119.914 -0.093 0.000 2.407 190 V HA -0.126 3.993 4.120 -0.001 0.000 0.248 190 V C 2.376 178.401 176.094 -0.115 0.000 1.055 190 V CA 1.613 63.844 62.300 -0.115 0.000 1.049 190 V CB -0.764 30.969 31.823 -0.150 0.000 0.662 190 V HN 0.473 nan 8.190 nan 0.000 0.455 191 I N -0.007 120.507 120.570 -0.093 0.000 2.179 191 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 191 I C 2.612 178.681 176.117 -0.080 0.000 1.088 191 I CA 2.054 63.307 61.300 -0.078 0.000 1.357 191 I CB -0.331 37.644 38.000 -0.042 0.000 1.051 191 I HN 0.441 nan 8.210 nan 0.000 0.409 192 E N 1.338 121.499 120.200 -0.065 0.000 2.038 192 E HA -0.331 4.018 4.350 -0.001 0.000 0.195 192 E C 2.160 178.713 176.600 -0.079 0.000 1.000 192 E CA 1.702 58.067 56.400 -0.058 0.000 0.803 192 E CB 0.020 29.694 29.700 -0.043 0.000 0.750 192 E HN 0.092 nan 8.360 nan 0.000 0.448 193 K N 0.165 120.510 120.400 -0.092 0.000 2.057 193 K HA -0.120 4.200 4.320 -0.001 0.000 0.207 193 K C 2.044 178.537 176.600 -0.178 0.000 1.049 193 K CA 1.541 57.760 56.287 -0.112 0.000 0.931 193 K CB -0.263 32.173 32.500 -0.106 0.000 0.714 193 K HN 0.174 nan 8.250 nan 0.000 0.440 194 M N 1.024 120.493 119.600 -0.219 0.000 2.108 194 M HA -0.154 4.325 4.480 -0.001 0.000 0.261 194 M C 1.809 177.936 176.300 -0.288 0.000 1.066 194 M CA 1.712 56.806 55.300 -0.343 0.000 1.107 194 M CB -0.906 31.517 32.600 -0.295 0.000 1.356 194 M HN 0.263 nan 8.290 nan 0.000 0.406 195 E N -0.148 119.953 120.200 -0.166 0.000 2.077 195 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 195 E C 2.056 178.605 176.600 -0.086 0.000 0.989 195 E CA 1.326 57.663 56.400 -0.104 0.000 0.800 195 E CB -0.161 29.501 29.700 -0.063 0.000 0.746 195 E HN 0.521 nan 8.360 nan 0.000 0.452 196 A N 1.515 124.282 122.820 -0.089 0.000 1.845 196 A HA -0.185 4.135 4.320 -0.001 0.000 0.215 196 A C 2.245 179.804 177.584 -0.042 0.000 1.195 196 A CA 1.168 53.173 52.037 -0.053 0.000 0.616 196 A CB -0.858 18.114 19.000 -0.047 0.000 0.832 196 A HN 0.129 nan 8.150 nan 0.000 0.443 197 L N -0.805 120.350 121.223 -0.114 0.000 2.013 197 L HA -0.314 4.025 4.340 -0.001 0.000 0.212 197 L C 2.990 179.885 176.870 0.041 0.000 1.073 197 L CA 2.140 56.925 54.840 -0.092 0.000 0.753 197 L CB -0.618 41.111 42.059 -0.550 0.000 0.890 197 L HN 0.618 nan 8.230 nan 0.000 0.432 198 Q N 0.055 119.789 119.800 -0.109 0.000 2.096 198 Q HA -0.277 4.062 4.340 -0.001 0.000 0.204 198 Q C 2.357 178.450 176.000 0.154 0.000 0.982 198 Q CA 1.739 57.604 55.803 0.105 0.000 0.850 198 Q CB 0.026 28.767 28.738 0.005 0.000 0.901 198 Q HN 0.318 nan 8.270 nan 0.000 0.422 199 R N 0.202 120.742 120.500 0.066 0.000 2.081 199 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 199 R C 2.261 178.593 176.300 0.053 0.000 1.131 199 R CA 1.787 57.919 56.100 0.052 0.000 0.960 199 R CB 0.007 30.318 30.300 0.018 0.000 0.856 199 R HN 0.077 nan 8.270 nan 0.000 0.436 200 K N -1.438 118.998 120.400 0.061 0.000 2.137 200 K HA -0.087 4.233 4.320 -0.001 0.000 0.202 200 K C 0.570 177.063 176.600 -0.178 0.000 1.052 200 K CA 1.386 57.643 56.287 -0.049 0.000 0.961 200 K CB 0.253 32.738 32.500 -0.026 0.000 0.741 200 K HN 0.313 nan 8.250 nan 0.000 0.452 201 H N -1.360 117.860 119.070 0.250 0.000 3.078 201 H HA 0.291 4.847 4.556 -0.001 0.000 0.263 201 H C 0.365 175.938 175.328 0.409 0.000 1.177 201 H CA 0.122 56.358 56.048 0.313 0.000 1.128 201 H CB 1.391 31.334 29.762 0.302 0.000 1.623 201 H HN 0.448 nan 8.280 nan 0.000 0.592 202 G N 0.473 109.550 108.800 0.462 0.000 2.601 202 G HA2 0.104 4.063 3.960 -0.001 0.000 0.252 202 G HA3 0.104 4.063 3.960 -0.001 0.000 0.252 202 G C 0.575 175.847 174.900 0.621 0.000 1.294 202 G CA -0.127 45.215 45.100 0.403 0.000 0.912 202 G HN 1.196 nan 8.290 nan 0.000 0.574 203 G N -2.046 106.997 108.800 0.405 0.000 2.760 203 G HA2 0.494 4.454 3.960 -0.001 0.000 0.246 203 G HA3 0.494 4.454 3.960 -0.001 0.000 0.246 203 G C 0.169 175.362 174.900 0.488 0.000 1.359 203 G CA 1.029 46.373 45.100 0.407 0.000 0.861 203 G HN 3.003 nan 8.290 nan 0.000 0.541 204 A N -1.361 121.746 122.820 0.479 0.000 2.602 204 A HA 0.821 5.140 4.320 -0.001 0.000 0.290 204 A C -0.601 177.231 177.584 0.414 0.000 1.114 204 A CA -0.446 51.815 52.037 0.372 0.000 0.683 204 A CB 1.090 20.222 19.000 0.220 0.000 1.281 204 A HN 1.502 nan 8.150 nan 0.000 0.416 205 L N 0.889 122.274 121.223 0.270 0.000 2.292 205 L HA 0.616 4.955 4.340 -0.001 0.000 0.284 205 L C -0.833 176.183 176.870 0.242 0.000 1.065 205 L CA -0.693 54.297 54.840 0.251 0.000 0.806 205 L CB 1.380 43.531 42.059 0.154 0.000 1.175 205 L HN 0.439 nan 8.230 nan 0.000 0.431 206 V N 2.746 122.838 119.914 0.297 0.000 2.789 206 V HA 0.458 4.578 4.120 -0.001 0.000 0.311 206 V C -0.284 176.035 176.094 0.376 0.000 1.073 206 V CA -0.866 61.639 62.300 0.342 0.000 0.921 206 V CB 2.267 34.364 31.823 0.457 0.000 1.009 206 V HN 0.641 nan 8.190 nan 0.000 0.426 207 R N 2.956 123.597 120.500 0.235 0.000 2.297 207 R HA 0.333 4.672 4.340 -0.001 0.000 0.308 207 R C -0.275 175.965 176.300 -0.100 0.000 1.029 207 R CA 0.029 56.191 56.100 0.103 0.000 0.929 207 R CB 0.506 30.796 30.300 -0.016 0.000 1.046 207 R HN 0.829 nan 8.270 nan 0.000 0.461 208 N N 5.429 124.001 118.700 -0.213 0.000 2.422 208 N HA 0.252 4.991 4.740 -0.001 0.000 0.266 208 N C -1.660 173.408 175.510 -0.737 0.000 1.007 208 N CA -1.899 50.638 53.050 -0.854 0.000 0.941 208 N CB 1.231 39.261 38.487 -0.761 0.000 1.115 208 N HN 0.435 nan 8.380 nan 0.000 0.492 209 P HA -0.183 nan 4.420 nan 0.000 0.220 209 P C 0.806 177.835 177.300 -0.452 0.000 1.144 209 P CA 1.159 63.918 63.100 -0.568 0.000 0.800 209 P CB 0.261 31.657 31.700 -0.508 0.000 0.772 210 L N -1.194 119.716 121.223 -0.521 0.000 2.492 210 L HA 0.041 4.380 4.340 -0.001 0.000 0.223 210 L C 1.296 178.027 176.870 -0.231 0.000 1.132 210 L CA 0.191 54.823 54.840 -0.346 0.000 0.850 210 L CB -0.509 41.349 42.059 -0.335 0.000 0.966 210 L HN -0.133 nan 8.230 nan 0.000 0.454 211 S N -0.126 115.449 115.700 -0.208 0.000 2.579 211 S HA 0.226 4.696 4.470 -0.001 0.000 0.275 211 S C 0.352 174.880 174.600 -0.120 0.000 1.345 211 S CA -0.456 57.692 58.200 -0.086 0.000 1.031 211 S CB 0.713 63.901 63.200 -0.021 0.000 0.892 211 S HN 0.109 nan 8.310 nan 0.000 0.529 212 R N 1.819 122.275 120.500 -0.073 0.000 2.528 212 R HA 0.344 4.683 4.340 -0.001 0.000 0.271 212 R C 1.184 177.411 176.300 -0.123 0.000 1.056 212 R CA -0.621 55.411 56.100 -0.115 0.000 1.117 212 R CB 0.083 30.340 30.300 -0.072 0.000 1.085 212 R HN 0.478 nan 8.270 nan 0.000 0.530 213 N N -0.075 118.475 118.700 -0.250 0.000 2.453 213 N HA -0.117 4.622 4.740 -0.001 0.000 0.183 213 N C 0.542 176.110 175.510 0.096 0.000 1.041 213 N CA 1.183 54.055 53.050 -0.296 0.000 0.900 213 N CB -0.071 37.869 38.487 -0.911 0.000 0.961 213 N HN 0.564 nan 8.380 nan 0.000 0.443 214 S N -1.342 114.423 115.700 0.107 0.000 2.607 214 S HA 0.028 4.497 4.470 -0.001 0.000 0.224 214 S C 0.847 175.763 174.600 0.527 0.000 0.969 214 S CA -0.102 58.318 58.200 0.367 0.000 0.927 214 S CB 0.047 63.404 63.200 0.262 0.000 0.772 214 S HN 0.166 nan 8.310 nan 0.000 0.533 215 T N 0.410 115.224 114.554 0.433 0.000 2.916 215 T HA 0.282 4.632 4.350 -0.001 0.000 0.298 215 T C -0.696 174.133 174.700 0.215 0.000 1.031 215 T CA -0.683 61.663 62.100 0.410 0.000 0.993 215 T CB 1.327 70.339 68.868 0.240 0.000 1.045 215 T HN 0.271 nan 8.240 nan 0.000 0.454 216 H N 3.494 122.613 119.070 0.082 0.000 2.537 216 H HA 0.241 4.797 4.556 -0.001 0.000 0.295 216 H C 0.523 175.841 175.328 -0.017 0.000 1.054 216 H CA -0.173 55.758 56.048 -0.195 0.000 1.156 216 H CB 0.160 29.788 29.762 -0.223 0.000 1.468 216 H HN 0.784 nan 8.280 nan 0.000 0.551 217 E N 0.927 121.221 120.200 0.157 0.000 2.414 217 E HA 0.161 4.510 4.350 -0.001 0.000 0.263 217 E C -0.626 176.032 176.600 0.097 0.000 1.000 217 E CA 0.106 56.560 56.400 0.089 0.000 0.914 217 E CB 0.986 30.721 29.700 0.057 0.000 0.948 217 E HN 0.236 nan 8.360 nan 0.000 0.444 218 M N 2.378 122.005 119.600 0.045 0.000 2.593 218 M HA 0.361 4.840 4.480 -0.001 0.000 0.290 218 M C -1.577 174.743 176.300 0.034 0.000 1.244 218 M CA -0.934 54.456 55.300 0.150 0.000 0.857 218 M CB 2.191 34.890 32.600 0.165 0.000 1.738 218 M HN 0.512 nan 8.290 nan 0.000 0.461 219 Y N 0.054 120.475 120.300 0.201 0.000 2.364 219 Y HA 0.316 4.865 4.550 -0.001 0.000 0.340 219 Y C -0.839 175.162 175.900 0.167 0.000 0.975 219 Y CA -0.432 57.748 58.100 0.134 0.000 1.089 219 Y CB 1.205 39.612 38.460 -0.087 0.000 1.192 219 Y HN 0.599 nan 8.280 nan 0.000 0.454 220 W N 6.676 128.052 121.300 0.126 0.000 2.481 220 W HA 0.525 5.184 4.660 -0.002 0.000 0.320 220 W C -0.999 175.662 176.519 0.237 0.000 1.209 220 W CA -1.341 56.101 57.345 0.162 0.000 1.400 220 W CB 0.083 29.612 29.460 0.115 0.000 1.361 220 W HN 0.280 nan 8.180 nan 0.000 0.456 221 V N 4.136 124.122 119.914 0.119 0.000 2.667 221 V HA 0.494 4.614 4.120 -0.001 0.000 0.308 221 V C 1.027 176.850 176.094 -0.451 0.000 1.048 221 V CA -0.141 62.025 62.300 -0.224 0.000 0.928 221 V CB 1.298 32.973 31.823 -0.246 0.000 1.004 221 V HN 0.595 nan 8.190 nan 0.000 0.444 222 S N 2.041 117.076 115.700 -1.109 0.000 2.406 222 S HA -0.064 4.406 4.470 -0.001 0.000 0.228 222 S C 0.844 175.152 174.600 -0.488 0.000 1.020 222 S CA 0.872 58.280 58.200 -1.320 0.000 0.965 222 S CB -0.630 61.423 63.200 -1.912 0.000 0.798 222 S HN 0.839 nan 8.310 nan 0.000 0.488 223 N N 2.866 121.365 118.700 -0.335 0.000 3.209 223 N HA 0.652 5.391 4.740 -0.001 0.000 0.309 223 N C -0.468 174.996 175.510 -0.076 0.000 1.384 223 N CA 0.282 53.231 53.050 -0.169 0.000 1.173 223 N CB 0.587 38.982 38.487 -0.153 0.000 1.460 223 N HN 0.583 nan 8.380 nan 0.000 0.534 224 A N -0.876 121.930 122.820 -0.024 0.000 2.605 224 A HA 0.672 4.992 4.320 -0.001 0.000 0.294 224 A C -0.857 176.783 177.584 0.093 0.000 1.062 224 A CA -0.583 51.478 52.037 0.040 0.000 0.682 224 A CB 1.497 20.537 19.000 0.067 0.000 1.278 224 A HN 0.108 nan 8.150 nan 0.000 0.410 225 S N -0.628 115.126 115.700 0.091 0.000 2.709 225 S HA 0.961 5.430 4.470 -0.001 0.000 0.302 225 S C -0.308 174.353 174.600 0.101 0.000 1.127 225 S CA 0.251 58.516 58.200 0.108 0.000 0.905 225 S CB 1.939 65.190 63.200 0.084 0.000 1.151 225 S HN 2.656 nan 8.310 nan 0.000 0.510 226 G N 2.167 111.024 108.800 0.096 0.000 2.226 226 G HA2 0.143 4.102 3.960 -0.001 0.000 0.257 226 G HA3 0.143 4.102 3.960 -0.001 0.000 0.257 226 G C -1.272 173.672 174.900 0.073 0.000 1.732 226 G CA -0.953 44.196 45.100 0.081 0.000 0.914 226 G HN 0.859 nan 8.290 nan 0.000 0.742 227 N N 2.126 120.859 118.700 0.056 0.000 2.374 227 N HA 0.048 4.787 4.740 -0.001 0.000 0.269 227 N C 1.769 177.305 175.510 0.042 0.000 1.310 227 N CA 0.307 53.383 53.050 0.043 0.000 0.877 227 N CB 0.243 38.752 38.487 0.035 0.000 1.096 227 N HN 0.475 nan 8.380 nan 0.000 0.484 228 I N 3.234 123.821 120.570 0.029 0.000 2.068 228 I HA -0.419 3.751 4.170 -0.001 0.000 0.238 228 I C 1.903 178.035 176.117 0.025 0.000 1.046 228 I CA 1.485 62.794 61.300 0.017 0.000 1.306 228 I CB -0.371 37.614 38.000 -0.025 0.000 1.023 228 I HN 0.469 nan 8.210 nan 0.000 0.399 229 V N 0.115 120.040 119.914 0.019 0.000 2.250 229 V HA -0.374 3.746 4.120 -0.001 0.000 0.250 229 V C 2.592 178.709 176.094 0.039 0.000 1.060 229 V CA 2.404 64.719 62.300 0.026 0.000 1.030 229 V CB -1.011 30.824 31.823 0.021 0.000 0.643 229 V HN 0.537 nan 8.190 nan 0.000 0.445 230 S N -0.279 115.444 115.700 0.038 0.000 2.365 230 S HA -0.254 4.215 4.470 -0.001 0.000 0.225 230 S C 2.197 176.827 174.600 0.051 0.000 1.039 230 S CA 2.229 60.453 58.200 0.041 0.000 1.033 230 S CB -0.427 62.796 63.200 0.039 0.000 0.887 230 S HN 0.643 nan 8.310 nan 0.000 0.447 231 S N 0.532 116.267 115.700 0.059 0.000 2.370 231 S HA -0.078 4.391 4.470 -0.001 0.000 0.226 231 S C 1.890 176.542 174.600 0.088 0.000 1.033 231 S CA 1.512 59.757 58.200 0.074 0.000 1.011 231 S CB -0.500 62.752 63.200 0.086 0.000 0.852 231 S HN 0.465 nan 8.310 nan 0.000 0.457 232 V N 2.702 122.674 119.914 0.096 0.000 2.379 232 V HA -0.105 4.014 4.120 -0.001 0.000 0.245 232 V C 2.138 178.323 176.094 0.151 0.000 1.044 232 V CA 1.309 63.701 62.300 0.153 0.000 1.036 232 V CB -0.759 31.129 31.823 0.109 0.000 0.664 232 V HN 0.402 nan 8.190 nan 0.000 0.453 233 N N 0.091 118.844 118.700 0.089 0.000 2.120 233 N HA -0.141 4.598 4.740 -0.001 0.000 0.188 233 N C 1.851 177.387 175.510 0.042 0.000 1.024 233 N CA 1.595 54.685 53.050 0.066 0.000 0.852 233 N CB -0.355 38.161 38.487 0.048 0.000 1.003 233 N HN 0.404 nan 8.380 nan 0.000 0.424 234 M N 0.336 119.956 119.600 0.034 0.000 2.088 234 M HA -0.192 4.287 4.480 -0.001 0.000 0.256 234 M C 1.643 177.918 176.300 -0.041 0.000 1.071 234 M CA 1.396 56.700 55.300 0.006 0.000 1.097 234 M CB -0.295 32.314 32.600 0.016 0.000 1.315 234 M HN 0.069 nan 8.290 nan 0.000 0.406 235 I N -0.466 120.068 120.570 -0.061 0.000 2.315 235 I HA -0.188 3.981 4.170 -0.001 0.000 0.248 235 I C 2.485 178.390 176.117 -0.352 0.000 1.117 235 I CA 1.319 62.479 61.300 -0.234 0.000 1.404 235 I CB -1.664 36.155 38.000 -0.302 0.000 1.071 235 I HN 0.231 nan 8.210 nan 0.000 0.419 236 S N 0.643 116.277 115.700 -0.110 0.000 2.356 236 S HA -0.155 4.314 4.470 -0.001 0.000 0.223 236 S C 2.132 176.676 174.600 -0.093 0.000 1.032 236 S CA 1.176 59.334 58.200 -0.069 0.000 1.005 236 S CB -0.210 63.044 63.200 0.089 0.000 0.867 236 S HN 0.390 nan 8.310 nan 0.000 0.449 237 R N 0.469 120.947 120.500 -0.037 0.000 2.081 237 R HA -0.037 4.302 4.340 -0.001 0.000 0.235 237 R C 2.523 178.801 176.300 -0.035 0.000 1.131 237 R CA 1.458 57.554 56.100 -0.006 0.000 0.960 237 R CB -0.374 29.930 30.300 0.007 0.000 0.856 237 R HN 0.428 nan 8.270 nan 0.000 0.436 238 M N 0.761 120.306 119.600 -0.092 0.000 2.065 238 M HA -0.204 4.275 4.480 -0.001 0.000 0.259 238 M C 1.995 178.210 176.300 -0.142 0.000 1.069 238 M CA 1.750 56.984 55.300 -0.110 0.000 1.110 238 M CB -0.082 32.432 32.600 -0.144 0.000 1.328 238 M HN 0.143 nan 8.290 nan 0.000 0.405 239 L N 0.081 121.144 121.223 -0.266 0.000 2.079 239 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 239 L C 2.339 179.120 176.870 -0.149 0.000 1.081 239 L CA 1.184 55.848 54.840 -0.293 0.000 0.752 239 L CB -0.614 40.980 42.059 -0.775 0.000 0.896 239 L HN 0.407 nan 8.230 nan 0.000 0.433 240 I N -0.350 120.220 120.570 -0.000 0.000 2.233 240 I HA -0.248 3.922 4.170 -0.001 0.000 0.243 240 I C 2.188 178.430 176.117 0.209 0.000 1.093 240 I CA 0.923 62.368 61.300 0.243 0.000 1.380 240 I CB -0.427 37.752 38.000 0.300 0.000 1.067 240 I HN 0.328 nan 8.210 nan 0.000 0.413 241 N N 1.338 120.102 118.700 0.106 0.000 2.094 241 N HA -0.196 4.543 4.740 -0.001 0.000 0.191 241 N C 1.770 177.351 175.510 0.119 0.000 1.023 241 N CA 1.318 54.429 53.050 0.102 0.000 0.857 241 N CB -0.445 38.071 38.487 0.049 0.000 1.013 241 N HN 0.376 nan 8.380 nan 0.000 0.426 242 R N -0.425 120.123 120.500 0.079 0.000 2.328 242 R HA 0.006 4.346 4.340 -0.001 0.000 0.207 242 R C 1.427 177.918 176.300 0.317 0.000 1.056 242 R CA 0.282 56.455 56.100 0.122 0.000 1.016 242 R CB -0.252 30.050 30.300 0.004 0.000 0.872 242 R HN 0.179 nan 8.270 nan 0.000 0.471 243 F N 0.900 121.025 119.950 0.292 0.000 2.186 243 F HA -0.111 4.415 4.527 -0.001 0.000 0.299 243 F C 1.618 177.470 175.800 0.086 0.000 1.090 243 F CA 1.046 59.098 58.000 0.086 0.000 1.307 243 F CB -0.325 38.629 39.000 -0.076 0.000 1.019 243 F HN -0.106 nan 8.300 nan 0.000 0.489 244 T N -0.494 114.229 114.554 0.282 0.000 3.029 244 T HA 0.544 4.893 4.350 -0.001 0.000 0.346 244 T C -0.289 174.493 174.700 0.136 0.000 1.211 244 T CA -0.364 61.836 62.100 0.167 0.000 1.009 244 T CB 0.162 69.105 68.868 0.124 0.000 1.084 244 T HN -0.057 nan 8.240 nan 0.000 0.536 245 M N 2.786 122.463 119.600 0.128 0.000 2.395 245 M HA 0.447 4.926 4.480 -0.001 0.000 0.307 245 M C -0.296 176.046 176.300 0.071 0.000 1.091 245 M CA -0.789 54.572 55.300 0.102 0.000 0.919 245 M CB 3.234 35.896 32.600 0.103 0.000 1.662 245 M HN 0.525 nan 8.290 nan 0.000 0.440 246 R N 2.885 123.429 120.500 0.074 0.000 2.265 246 R HA 0.332 4.672 4.340 -0.001 0.000 0.319 246 R C -1.062 175.290 176.300 0.087 0.000 1.006 246 R CA 0.010 56.114 56.100 0.006 0.000 0.880 246 R CB 0.504 30.835 30.300 0.053 0.000 1.077 246 R HN 0.740 nan 8.270 nan 0.000 0.454 247 H N 3.355 122.439 119.070 0.024 0.000 3.650 247 H HA -0.103 4.452 4.556 -0.001 0.000 0.336 247 H C -0.806 174.531 175.328 0.016 0.000 0.954 247 H CA 0.448 56.506 56.048 0.018 0.000 1.020 247 H CB -0.324 29.446 29.762 0.013 0.000 1.472 247 H HN 0.747 nan 8.280 nan 0.000 0.357 248 K N 2.238 122.693 120.400 0.091 0.000 2.514 248 K HA 0.136 4.455 4.320 -0.001 0.000 0.207 248 K C 0.585 177.210 176.600 0.042 0.000 1.035 248 K CA -0.215 56.105 56.287 0.055 0.000 1.113 248 K CB 0.805 33.329 32.500 0.041 0.000 0.846 248 K HN 0.299 nan 8.250 nan 0.000 0.491 249 K N 1.114 121.553 120.400 0.065 0.000 2.336 249 K HA 0.246 4.565 4.320 -0.001 0.000 0.262 249 K C -0.035 176.588 176.600 0.038 0.000 0.992 249 K CA -0.192 56.133 56.287 0.062 0.000 0.927 249 K CB 0.630 33.176 32.500 0.076 0.000 0.956 249 K HN 0.024 nan 8.250 nan 0.000 0.495 250 A N 1.527 124.386 122.820 0.065 0.000 2.330 250 A HA 0.368 4.687 4.320 -0.001 0.000 0.327 250 A C -0.517 177.111 177.584 0.073 0.000 1.155 250 A CA -0.666 51.376 52.037 0.008 0.000 0.803 250 A CB 1.040 20.019 19.000 -0.035 0.000 1.208 250 A HN 0.590 nan 8.150 nan 0.000 0.477 251 T N 2.385 116.929 114.554 -0.017 0.000 2.806 251 T HA 0.493 4.842 4.350 -0.001 0.000 0.290 251 T C -0.864 173.829 174.700 -0.013 0.000 0.966 251 T CA 0.498 62.621 62.100 0.038 0.000 1.060 251 T CB 0.043 68.908 68.868 -0.005 0.000 0.927 251 T HN 0.416 nan 8.240 nan 0.000 0.485 252 Y N 1.793 122.080 120.300 -0.023 0.000 2.534 252 Y HA 0.524 5.073 4.550 -0.001 0.000 0.329 252 Y C 0.751 176.643 175.900 -0.015 0.000 1.154 252 Y CA -1.079 57.009 58.100 -0.020 0.000 1.192 252 Y CB 1.411 39.862 38.460 -0.015 0.000 1.275 252 Y HN 0.666 nan 8.280 nan 0.000 0.491 253 E N 0.649 120.930 120.200 0.135 0.000 2.366 253 E HA 0.509 4.859 4.350 -0.001 0.000 0.278 253 E C -3.162 173.490 176.600 0.087 0.000 0.923 253 E CA -2.735 53.713 56.400 0.080 0.000 0.761 253 E CB 2.056 31.773 29.700 0.029 0.000 1.231 253 E HN 0.147 nan 8.360 nan 0.000 0.443 254 P HA -0.025 nan 4.420 nan 0.000 0.268 254 P C -0.631 176.701 177.300 0.055 0.000 1.208 254 P CA 0.019 63.154 63.100 0.058 0.000 0.777 254 P CB 0.436 32.159 31.700 0.037 0.000 0.875 255 D N 0.995 121.433 120.400 0.063 0.000 2.371 255 D HA 0.093 4.732 4.640 -0.001 0.000 0.242 255 D C -0.487 175.850 176.300 0.062 0.000 1.218 255 D CA -0.168 53.871 54.000 0.064 0.000 0.945 255 D CB 0.555 41.406 40.800 0.084 0.000 1.137 255 D HN -0.063 nan 8.370 nan 0.000 0.464 256 V N 1.686 121.640 119.914 0.066 0.000 2.775 256 V HA 0.145 4.264 4.120 -0.001 0.000 0.299 256 V C 0.430 176.591 176.094 0.112 0.000 1.062 256 V CA -0.199 62.150 62.300 0.083 0.000 1.063 256 V CB 1.244 33.118 31.823 0.085 0.000 0.994 256 V HN 0.514 nan 8.190 nan 0.000 0.483 257 D N 3.006 123.473 120.400 0.111 0.000 2.381 257 D HA 0.321 4.960 4.640 -0.001 0.000 0.235 257 D C 0.308 176.708 176.300 0.168 0.000 1.068 257 D CA -0.339 53.731 54.000 0.118 0.000 0.832 257 D CB 1.583 42.414 40.800 0.051 0.000 1.101 257 D HN 0.459 nan 8.370 nan 0.000 0.515 258 L N 3.358 124.697 121.223 0.193 0.000 2.653 258 L HA 0.275 4.614 4.340 -0.001 0.000 0.232 258 L C 1.553 178.543 176.870 0.200 0.000 1.169 258 L CA -0.039 54.926 54.840 0.209 0.000 0.951 258 L CB -0.684 41.501 42.059 0.210 0.000 1.181 258 L HN 0.636 nan 8.230 nan 0.000 0.460 259 G N 1.326 110.251 108.800 0.209 0.000 2.569 259 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.259 259 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.259 259 G C 0.355 175.235 174.900 -0.033 0.000 1.263 259 G CA 0.164 45.352 45.100 0.145 0.000 0.928 259 G HN 0.513 nan 8.290 nan 0.000 0.572 260 S N -2.126 113.602 115.700 0.047 0.000 2.631 260 S HA 0.519 4.989 4.470 -0.001 0.000 0.248 260 S C 1.001 175.726 174.600 0.208 0.000 0.949 260 S CA 0.761 58.961 58.200 0.000 0.000 1.470 260 S CB -0.187 62.859 63.200 -0.258 0.000 1.248 260 S HN 2.241 nan 8.310 nan 0.000 0.662 261 G N 1.776 110.791 108.800 0.358 0.000 2.574 261 G HA2 0.628 4.587 3.960 -0.001 0.000 0.248 261 G HA3 0.628 4.587 3.960 -0.001 0.000 0.248 261 G C -0.332 174.701 174.900 0.220 0.000 1.422 261 G CA 0.047 45.355 45.100 0.346 0.000 1.051 261 G HN 0.793 nan 8.290 nan 0.000 0.560 262 T N -1.989 112.575 114.554 0.016 0.000 2.876 262 T HA 0.679 5.028 4.350 -0.001 0.000 0.289 262 T C -0.441 174.089 174.700 -0.283 0.000 1.014 262 T CA -0.808 61.092 62.100 -0.334 0.000 0.986 262 T CB 2.223 70.908 68.868 -0.306 0.000 1.021 262 T HN 0.489 nan 8.240 nan 0.000 0.458 263 R N 1.712 121.955 120.500 -0.429 0.000 2.474 263 R HA 0.453 4.792 4.340 -0.001 0.000 0.295 263 R C 0.619 176.799 176.300 -0.200 0.000 0.980 263 R CA -0.923 54.990 56.100 -0.311 0.000 0.934 263 R CB 0.797 30.842 30.300 -0.424 0.000 1.101 263 R HN 0.629 nan 8.270 nan 0.000 0.469 264 N N 2.596 121.230 118.700 -0.110 0.000 2.299 264 N HA 0.087 4.826 4.740 -0.001 0.000 0.187 264 N C 0.675 176.140 175.510 -0.074 0.000 1.099 264 N CA 0.195 53.194 53.050 -0.085 0.000 0.867 264 N CB 0.104 38.563 38.487 -0.046 0.000 0.974 264 N HN 0.539 nan 8.380 nan 0.000 0.477 265 I N -0.429 120.095 120.570 -0.076 0.000 9.117 265 I HA -0.355 3.814 4.170 -0.001 0.000 0.136 265 I C 0.763 176.856 176.117 -0.040 0.000 1.825 265 I CA 1.201 62.464 61.300 -0.062 0.000 2.100 265 I CB -1.513 36.445 38.000 -0.071 0.000 3.875 265 I HN 0.238 nan 8.210 nan 0.000 0.192 266 G N -0.259 108.520 108.800 -0.036 0.000 2.415 266 G HA2 0.117 4.077 3.960 -0.001 0.000 0.283 266 G HA3 0.117 4.077 3.960 -0.001 0.000 0.283 266 G C 0.691 175.579 174.900 -0.020 0.000 1.014 266 G CA 0.914 45.998 45.100 -0.027 0.000 1.323 266 G HN 2.346 nan 8.290 nan 0.000 0.502 267 I N -0.210 120.348 120.570 -0.020 0.000 3.622 267 I HA 0.187 4.357 4.170 -0.001 0.000 0.171 267 I C 2.411 178.521 176.117 -0.012 0.000 0.765 267 I CA 4.660 65.950 61.300 -0.016 0.000 1.020 267 I CB -1.676 36.315 38.000 -0.016 0.000 0.803 267 I HN 2.857 nan 8.210 nan 0.000 0.300 268 E N 0.000 120.193 120.200 -0.012 0.000 2.725 268 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 268 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 268 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 268 E HN 0.000 nan 8.360 nan 0.000 0.440