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 4ptd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSVNELENW SKWMQPIPDS IPLARISIPG THDSGTFKLQ NPIKQVWGMT DATA SEQUENCE QEYDFRYQMD HGARIFDIRG RLTDDNTIVL HHGPLYLYVT LHEFINEAKQ DATA SEQUENCE FLKDNPSETI IMSLKKEYED MKGAEDSFSS TFEKKYFVDP IFLKTEGNIK DATA SEQUENCE LGDARGKIVL LKRYSGSNEP GGYNNFYWPD NETFTTTVNQ NANVTVQDKY DATA SEQUENCE KVSYDEKVKS IKDTMDETMN NSEDLNHLYI NFTSLSSGGT AWNSPYYYAS DATA SEQUENCE YINPEIANYI KQKNPARVGW VIQNYINEKW SPLLYQEVIR ANKSLI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.024 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 S N -0.422 115.297 115.700 0.030 0.000 3.581 2 S HA -0.180 4.289 4.470 -0.001 0.000 0.354 2 S C 0.126 174.750 174.600 0.041 0.000 1.059 2 S CA 1.109 59.331 58.200 0.038 0.000 1.060 2 S CB -2.637 60.583 63.200 0.034 0.000 0.908 2 S HN 2.192 nan 8.310 nan 0.000 0.475 3 S N -0.659 115.067 115.700 0.042 0.000 2.578 3 S HA 0.607 5.076 4.470 -0.001 0.000 0.283 3 S C 1.421 176.054 174.600 0.055 0.000 1.195 3 S CA -0.292 57.933 58.200 0.041 0.000 1.050 3 S CB 1.449 64.669 63.200 0.033 0.000 1.012 3 S HN 0.912 nan 8.310 nan 0.000 0.511 4 V N 4.650 124.595 119.914 0.052 0.000 2.913 4 V HA -0.107 4.012 4.120 -0.001 0.000 0.260 4 V C 1.812 177.945 176.094 0.065 0.000 1.098 4 V CA 1.800 64.137 62.300 0.062 0.000 1.121 4 V CB -1.491 30.360 31.823 0.047 0.000 0.714 4 V HN 0.796 nan 8.190 nan 0.000 0.487 5 N N 0.822 119.552 118.700 0.051 0.000 2.166 5 N HA -0.176 4.564 4.740 -0.001 0.000 0.186 5 N C 1.748 177.297 175.510 0.065 0.000 1.019 5 N CA 1.335 54.412 53.050 0.046 0.000 0.856 5 N CB -0.252 38.252 38.487 0.028 0.000 0.993 5 N HN 0.593 nan 8.380 nan 0.000 0.426 6 E N 0.590 120.836 120.200 0.076 0.000 2.331 6 E HA -0.138 4.211 4.350 -0.001 0.000 0.199 6 E C 1.432 178.131 176.600 0.165 0.000 1.008 6 E CA 0.534 56.993 56.400 0.099 0.000 0.843 6 E CB -0.094 29.658 29.700 0.087 0.000 0.761 6 E HN 0.468 nan 8.360 nan 0.000 0.507 7 L N 0.508 121.838 121.223 0.178 0.000 2.313 7 L HA -0.094 4.245 4.340 -0.001 0.000 0.214 7 L C 2.037 179.058 176.870 0.252 0.000 1.119 7 L CA 0.494 55.485 54.840 0.253 0.000 0.809 7 L CB -0.039 42.131 42.059 0.184 0.000 0.933 7 L HN 0.012 nan 8.230 nan 0.000 0.449 8 E N 0.133 120.435 120.200 0.170 0.000 2.268 8 E HA -0.110 4.239 4.350 -0.001 0.000 0.195 8 E C 0.844 177.501 176.600 0.095 0.000 0.995 8 E CA 0.317 56.795 56.400 0.129 0.000 0.836 8 E CB -0.203 29.515 29.700 0.030 0.000 0.763 8 E HN 0.166 nan 8.360 nan 0.000 0.491 9 N N 0.475 119.266 118.700 0.152 0.000 2.402 9 N HA -0.070 4.669 4.740 -0.001 0.000 0.259 9 N C -0.103 175.638 175.510 0.386 0.000 1.167 9 N CA -0.044 53.089 53.050 0.139 0.000 0.949 9 N CB 0.050 38.610 38.487 0.121 0.000 1.212 9 N HN 0.080 nan 8.380 nan 0.000 0.493 10 W N 1.945 123.335 121.300 0.150 0.000 2.468 10 W HA -0.013 4.646 4.660 -0.001 0.000 0.262 10 W C 1.562 178.296 176.519 0.358 0.000 1.241 10 W CA 0.201 57.679 57.345 0.221 0.000 1.232 10 W CB -0.936 28.555 29.460 0.051 0.000 1.124 10 W HN 0.485 nan 8.180 nan 0.000 0.597 11 S N -0.958 115.025 115.700 0.473 0.000 2.517 11 S HA 0.070 4.539 4.470 -0.001 0.000 0.214 11 S C 1.075 175.848 174.600 0.289 0.000 0.991 11 S CA 0.305 58.777 58.200 0.453 0.000 0.906 11 S CB 0.195 63.584 63.200 0.314 0.000 0.789 11 S HN 0.204 nan 8.310 nan 0.000 0.513 12 K N 0.765 121.311 120.400 0.243 0.000 2.895 12 K HA 0.123 4.443 4.320 -0.001 0.000 0.200 12 K C 0.759 177.441 176.600 0.137 0.000 1.133 12 K CA -0.236 56.107 56.287 0.094 0.000 1.060 12 K CB 0.315 32.841 32.500 0.043 0.000 0.735 12 K HN 0.452 nan 8.250 nan 0.000 0.451 13 W N 0.299 121.688 121.300 0.149 0.000 2.465 13 W HA -0.070 4.589 4.660 -0.001 0.000 0.268 13 W C 0.805 177.387 176.519 0.105 0.000 1.242 13 W CA 0.412 57.838 57.345 0.135 0.000 1.248 13 W CB -0.545 29.017 29.460 0.169 0.000 1.118 13 W HN 0.020 nan 8.180 nan 0.000 0.587 14 M N 1.116 120.429 119.600 -0.479 0.000 2.558 14 M HA -0.085 4.394 4.480 -0.001 0.000 0.255 14 M C 2.464 178.682 176.300 -0.137 0.000 1.113 14 M CA 1.072 56.111 55.300 -0.435 0.000 1.097 14 M CB -0.425 31.775 32.600 -0.666 0.000 1.426 14 M HN 0.086 nan 8.290 nan 0.000 0.488 15 Q N 2.130 121.884 119.800 -0.076 0.000 2.045 15 Q HA -0.167 4.173 4.340 -0.001 0.000 0.206 15 Q C -0.776 175.232 176.000 0.013 0.000 0.991 15 Q CA 1.899 57.685 55.803 -0.028 0.000 0.851 15 Q CB -0.844 27.888 28.738 -0.010 0.000 0.911 15 Q HN 0.300 nan 8.270 nan 0.000 0.418 16 P HA -0.047 nan 4.420 nan 0.000 0.223 16 P C 0.168 177.509 177.300 0.069 0.000 1.151 16 P CA 0.732 63.871 63.100 0.066 0.000 0.787 16 P CB -0.101 31.656 31.700 0.094 0.000 0.788 17 I N 3.678 124.295 120.570 0.078 0.000 2.618 17 I HA 0.078 4.248 4.170 -0.001 0.000 0.284 17 I C -1.651 174.500 176.117 0.056 0.000 1.146 17 I CA -2.082 59.268 61.300 0.084 0.000 1.425 17 I CB 0.059 38.123 38.000 0.106 0.000 1.383 17 I HN -0.081 nan 8.210 nan 0.000 0.562 18 P HA 0.008 nan 4.420 nan 0.000 0.266 18 P C -0.342 176.987 177.300 0.048 0.000 1.195 18 P CA 0.001 63.130 63.100 0.049 0.000 0.768 18 P CB 0.846 32.577 31.700 0.052 0.000 0.838 19 D N 1.011 121.433 120.400 0.038 0.000 2.182 19 D HA -0.154 4.486 4.640 -0.001 0.000 0.201 19 D C 1.934 178.264 176.300 0.049 0.000 0.986 19 D CA 1.957 55.979 54.000 0.037 0.000 0.847 19 D CB -0.286 40.531 40.800 0.027 0.000 0.942 19 D HN 0.421 nan 8.370 nan 0.000 0.467 20 S N -0.215 115.515 115.700 0.050 0.000 2.515 20 S HA -0.026 4.444 4.470 -0.001 0.000 0.231 20 S C 0.843 175.486 174.600 0.071 0.000 0.987 20 S CA -0.075 58.159 58.200 0.056 0.000 0.936 20 S CB -0.101 63.128 63.200 0.048 0.000 0.766 20 S HN 0.029 nan 8.310 nan 0.000 0.528 21 I N 3.656 124.275 120.570 0.081 0.000 2.471 21 I HA 0.342 4.511 4.170 -0.001 0.000 0.286 21 I C -2.478 173.715 176.117 0.127 0.000 1.079 21 I CA -2.918 58.443 61.300 0.101 0.000 1.398 21 I CB -0.042 38.024 38.000 0.111 0.000 1.403 21 I HN 0.008 nan 8.210 nan 0.000 0.530 22 P HA 0.145 nan 4.420 nan 0.000 0.268 22 P C 1.165 178.608 177.300 0.239 0.000 1.205 22 P CA -0.240 62.964 63.100 0.174 0.000 0.771 22 P CB 0.762 32.550 31.700 0.147 0.000 0.858 23 L N 2.252 123.668 121.223 0.322 0.000 2.081 23 L HA -0.279 4.060 4.340 -0.001 0.000 0.212 23 L C 2.309 179.537 176.870 0.597 0.000 1.080 23 L CA 2.041 57.157 54.840 0.460 0.000 0.754 23 L CB -1.086 41.320 42.059 0.578 0.000 0.893 23 L HN 0.453 nan 8.230 nan 0.000 0.433 24 A N 0.389 123.439 122.820 0.383 0.000 1.948 24 A HA -0.287 4.032 4.320 -0.001 0.000 0.220 24 A C 2.365 180.016 177.584 0.113 0.000 1.177 24 A CA 2.163 54.227 52.037 0.045 0.000 0.636 24 A CB -0.517 18.425 19.000 -0.098 0.000 0.815 24 A HN 0.341 nan 8.150 nan 0.000 0.449 25 R N -0.011 120.600 120.500 0.185 0.000 2.115 25 R HA 0.104 4.443 4.340 -0.001 0.000 0.226 25 R C 0.460 176.899 176.300 0.232 0.000 1.100 25 R CA 0.553 56.756 56.100 0.172 0.000 0.980 25 R CB -0.687 29.699 30.300 0.144 0.000 0.875 25 R HN 0.511 nan 8.270 nan 0.000 0.445 26 I N 1.431 122.195 120.570 0.323 0.000 2.648 26 I HA -0.020 4.149 4.170 -0.001 0.000 0.284 26 I C -0.081 176.303 176.117 0.445 0.000 1.153 26 I CA 0.150 61.669 61.300 0.364 0.000 1.426 26 I CB 1.160 39.384 38.000 0.374 0.000 1.381 26 I HN 0.085 nan 8.210 nan 0.000 0.571 27 S N 7.224 123.130 115.700 0.344 0.000 2.439 27 S HA 0.513 4.982 4.470 -0.001 0.000 0.282 27 S C -0.165 174.597 174.600 0.270 0.000 1.170 27 S CA -0.430 57.942 58.200 0.286 0.000 1.054 27 S CB 0.086 63.364 63.200 0.131 0.000 0.956 27 S HN 0.301 nan 8.310 nan 0.000 0.490 28 I N 4.768 125.505 120.570 0.278 0.000 2.465 28 I HA 0.398 4.567 4.170 -0.001 0.000 0.291 28 I C -2.682 173.446 176.117 0.018 0.000 1.014 28 I CA -2.831 58.562 61.300 0.156 0.000 1.093 28 I CB 2.143 40.090 38.000 -0.089 0.000 1.267 28 I HN 0.272 nan 8.210 nan 0.000 0.431 29 P HA 0.340 nan 4.420 nan 0.000 0.279 29 P C -0.362 176.866 177.300 -0.119 0.000 1.239 29 P CA -0.175 62.885 63.100 -0.066 0.000 0.789 29 P CB 1.236 32.880 31.700 -0.093 0.000 0.933 30 G N 0.601 109.305 108.800 -0.160 0.000 2.690 30 G HA2 0.635 4.595 3.960 -0.001 0.000 0.293 30 G HA3 0.635 4.595 3.960 -0.001 0.000 0.293 30 G C -1.291 173.475 174.900 -0.223 0.000 1.399 30 G CA -0.631 44.307 45.100 -0.270 0.000 0.890 30 G HN 0.494 nan 8.290 nan 0.000 0.485 31 T N -1.881 112.502 114.554 -0.285 0.000 2.885 31 T HA 0.575 4.924 4.350 -0.001 0.000 0.285 31 T C -0.499 174.217 174.700 0.026 0.000 1.019 31 T CA -0.766 61.272 62.100 -0.104 0.000 1.010 31 T CB 1.811 70.619 68.868 -0.101 0.000 1.022 31 T HN 0.672 nan 8.240 nan 0.000 0.466 32 H N 1.957 121.041 119.070 0.023 0.000 2.489 32 H HA 0.181 4.736 4.556 -0.001 0.000 0.322 32 H C -0.399 174.973 175.328 0.073 0.000 1.091 32 H CA -0.076 56.037 56.048 0.107 0.000 1.291 32 H CB 0.534 30.416 29.762 0.200 0.000 1.436 32 H HN 0.855 nan 8.280 nan 0.000 0.480 33 D N 3.757 123.908 120.400 -0.415 0.000 2.697 33 D HA -0.162 4.477 4.640 -0.001 0.000 0.235 33 D C 1.069 177.312 176.300 -0.094 0.000 1.167 33 D CA 1.051 54.828 54.000 -0.373 0.000 0.656 33 D CB -0.696 39.746 40.800 -0.597 0.000 1.025 33 D HN 0.638 nan 8.370 nan 0.000 0.419 34 S N -0.692 115.045 115.700 0.063 0.000 2.392 34 S HA -0.189 4.280 4.470 -0.001 0.000 0.232 34 S C 2.007 176.766 174.600 0.265 0.000 1.041 34 S CA 1.316 59.669 58.200 0.255 0.000 1.026 34 S CB 0.022 63.569 63.200 0.578 0.000 0.845 34 S HN 0.587 nan 8.310 nan 0.000 0.465 35 G N 1.238 110.173 108.800 0.226 0.000 3.026 35 G HA2 0.060 4.019 3.960 -0.001 0.000 0.208 35 G HA3 0.060 4.019 3.960 -0.001 0.000 0.208 35 G C 1.079 175.827 174.900 -0.253 0.000 1.169 35 G CA 0.726 45.864 45.100 0.065 0.000 0.788 35 G HN 0.619 nan 8.290 nan 0.000 0.533 36 T N -1.134 113.346 114.554 -0.123 0.000 3.194 36 T HA 0.043 4.393 4.350 -0.001 0.000 0.251 36 T C 1.772 176.351 174.700 -0.201 0.000 1.132 36 T CA 0.120 62.131 62.100 -0.148 0.000 1.028 36 T CB -0.602 68.266 68.868 0.001 0.000 0.976 36 T HN 0.378 nan 8.240 nan 0.000 0.535 37 F N 0.935 120.770 119.950 -0.191 0.000 2.699 37 F HA 0.429 4.955 4.527 -0.002 0.000 0.298 37 F C 1.706 177.402 175.800 -0.174 0.000 1.154 37 F CA -0.298 57.576 58.000 -0.210 0.000 1.457 37 F CB -0.413 38.428 39.000 -0.266 0.000 1.106 37 F HN 0.065 nan 8.300 nan 0.000 0.585 38 K N 0.858 120.943 120.400 -0.526 0.000 2.379 38 K HA 0.244 4.563 4.320 -0.001 0.000 0.194 38 K C 0.377 176.838 176.600 -0.232 0.000 1.031 38 K CA -0.132 55.963 56.287 -0.320 0.000 1.037 38 K CB 0.095 32.364 32.500 -0.386 0.000 0.824 38 K HN 0.283 nan 8.250 nan 0.000 0.516 39 L N 1.939 123.038 121.223 -0.207 0.000 2.559 39 L HA -0.080 4.259 4.340 -0.001 0.000 0.274 39 L C 1.126 177.919 176.870 -0.128 0.000 1.205 39 L CA 0.491 55.238 54.840 -0.155 0.000 0.907 39 L CB 0.342 42.334 42.059 -0.113 0.000 1.153 39 L HN 0.197 nan 8.230 nan 0.000 0.490 40 Q N 1.161 120.880 119.800 -0.135 0.000 2.477 40 Q HA 0.146 4.485 4.340 -0.001 0.000 0.252 40 Q C -0.011 175.934 176.000 -0.092 0.000 0.869 40 Q CA -0.196 55.539 55.803 -0.113 0.000 0.969 40 Q CB 0.581 29.244 28.738 -0.124 0.000 1.144 40 Q HN 0.646 nan 8.270 nan 0.000 0.577 41 N N 4.411 123.058 118.700 -0.087 0.000 2.414 41 N HA -0.027 4.712 4.740 -0.001 0.000 0.268 41 N C -1.938 173.545 175.510 -0.045 0.000 1.286 41 N CA -0.269 52.745 53.050 -0.060 0.000 0.896 41 N CB 0.792 39.251 38.487 -0.047 0.000 1.093 41 N HN 0.156 nan 8.380 nan 0.000 0.480 42 P HA -0.210 nan 4.420 nan 0.000 0.217 42 P C 1.460 178.749 177.300 -0.018 0.000 1.151 42 P CA 1.296 64.364 63.100 -0.054 0.000 0.849 42 P CB 0.328 31.988 31.700 -0.067 0.000 0.787 43 I N 0.016 120.600 120.570 0.023 0.000 2.179 43 I HA -0.213 3.956 4.170 -0.001 0.000 0.242 43 I C 2.457 178.690 176.117 0.193 0.000 1.088 43 I CA 1.680 63.050 61.300 0.117 0.000 1.357 43 I CB -0.570 37.495 38.000 0.108 0.000 1.051 43 I HN -0.045 nan 8.210 nan 0.000 0.409 44 K N 0.310 120.765 120.400 0.092 0.000 2.288 44 K HA -0.130 4.189 4.320 -0.001 0.000 0.201 44 K C 2.043 178.672 176.600 0.048 0.000 1.048 44 K CA 0.810 57.139 56.287 0.070 0.000 0.956 44 K CB -0.061 32.432 32.500 -0.011 0.000 0.746 44 K HN 0.449 nan 8.250 nan 0.000 0.461 45 Q N 0.409 120.222 119.800 0.021 0.000 2.096 45 Q HA -0.080 4.259 4.340 -0.001 0.000 0.197 45 Q C 2.170 178.182 176.000 0.020 0.000 0.964 45 Q CA 1.448 57.254 55.803 0.005 0.000 0.838 45 Q CB 0.094 28.812 28.738 -0.034 0.000 0.906 45 Q HN 0.290 nan 8.270 nan 0.000 0.444 46 V N -3.723 116.176 119.914 -0.024 0.000 3.380 46 V HA -0.038 4.081 4.120 -0.001 0.000 0.268 46 V C 1.062 177.016 176.094 -0.233 0.000 1.168 46 V CA 0.832 63.056 62.300 -0.128 0.000 1.156 46 V CB -0.638 31.051 31.823 -0.224 0.000 0.785 46 V HN 0.323 nan 8.190 nan 0.000 0.487 47 W N 0.583 121.866 121.300 -0.027 0.000 2.798 47 W HA 0.511 5.170 4.660 -0.001 0.000 0.260 47 W C 2.366 178.778 176.519 -0.179 0.000 1.165 47 W CA 0.597 57.906 57.345 -0.061 0.000 1.501 47 W CB 0.414 29.825 29.460 -0.082 0.000 1.023 47 W HN 0.235 nan 8.180 nan 0.000 0.615 48 G N -1.066 107.711 108.800 -0.038 0.000 2.739 48 G HA2 0.095 4.054 3.960 -0.001 0.000 0.200 48 G HA3 0.095 4.054 3.960 -0.001 0.000 0.200 48 G C 0.419 175.216 174.900 -0.172 0.000 1.069 48 G CA -0.369 44.443 45.100 -0.480 0.000 0.768 48 G HN -0.104 nan 8.290 nan 0.000 0.565 49 M N 3.018 122.612 119.600 -0.009 0.000 2.260 49 M HA 0.206 4.685 4.480 -0.001 0.000 0.348 49 M C 1.297 177.653 176.300 0.093 0.000 1.342 49 M CA 1.038 56.367 55.300 0.048 0.000 1.040 49 M CB 0.925 33.573 32.600 0.080 0.000 1.810 49 M HN 0.155 nan 8.290 nan 0.000 0.453 50 T N 0.797 115.286 114.554 -0.109 0.000 3.041 50 T HA 0.328 4.677 4.350 -0.001 0.000 0.276 50 T C 0.050 174.208 174.700 -0.903 0.000 0.948 50 T CA -0.416 61.499 62.100 -0.307 0.000 0.885 50 T CB 0.511 69.385 68.868 0.010 0.000 1.175 50 T HN 0.662 nan 8.240 nan 0.000 0.529 51 Q N 0.969 120.366 119.800 -0.671 0.000 2.416 51 Q HA 0.380 4.719 4.340 -0.001 0.000 0.281 51 Q C -0.323 175.531 176.000 -0.243 0.000 1.067 51 Q CA -0.373 55.152 55.803 -0.464 0.000 0.809 51 Q CB 2.488 31.149 28.738 -0.129 0.000 1.418 51 Q HN 0.652 nan 8.270 nan 0.000 0.411 52 E N -0.566 119.519 120.200 -0.191 0.000 2.562 52 E HA 0.186 4.535 4.350 -0.001 0.000 0.214 52 E C -0.561 175.605 176.600 -0.722 0.000 0.979 52 E CA 0.119 56.315 56.400 -0.340 0.000 1.002 52 E CB 0.565 30.062 29.700 -0.339 0.000 1.048 52 E HN 0.374 nan 8.360 nan 0.000 0.488 53 Y N 1.907 122.031 120.300 -0.294 0.000 2.630 53 Y HA 0.280 4.829 4.550 -0.002 0.000 0.337 53 Y C 0.122 175.551 175.900 -0.785 0.000 1.051 53 Y CA -1.565 56.192 58.100 -0.572 0.000 1.121 53 Y CB 0.886 38.621 38.460 -1.208 0.000 1.299 53 Y HN -0.027 nan 8.280 nan 0.000 0.498 54 D N -0.887 119.060 120.400 -0.755 0.000 2.411 54 D HA 0.069 4.708 4.640 -0.001 0.000 0.251 54 D C 0.555 176.434 176.300 -0.701 0.000 1.201 54 D CA -0.218 52.895 54.000 -1.479 0.000 0.996 54 D CB 0.367 40.659 40.800 -0.846 0.000 1.101 54 D HN 0.299 nan 8.370 nan 0.000 0.504 55 F N -0.885 118.818 119.950 -0.413 0.000 2.091 55 F HA -0.090 4.436 4.527 -0.002 0.000 0.299 55 F C 2.543 178.306 175.800 -0.062 0.000 1.103 55 F CA 1.332 59.300 58.000 -0.054 0.000 1.228 55 F CB -0.774 38.237 39.000 0.018 0.000 0.984 55 F HN 0.289 nan 8.300 nan 0.000 0.477 56 R N -0.373 120.192 120.500 0.108 0.000 2.096 56 R HA -0.218 4.121 4.340 -0.001 0.000 0.235 56 R C 2.119 178.454 176.300 0.058 0.000 1.127 56 R CA 1.387 57.516 56.100 0.047 0.000 0.968 56 R CB -1.366 28.984 30.300 0.083 0.000 0.861 56 R HN 0.404 nan 8.270 nan 0.000 0.440 57 Y N 0.913 121.177 120.300 -0.060 0.000 2.163 57 Y HA -0.202 4.347 4.550 -0.002 0.000 0.288 57 Y C 1.969 177.826 175.900 -0.072 0.000 1.136 57 Y CA 2.152 60.205 58.100 -0.077 0.000 1.147 57 Y CB -0.259 38.089 38.460 -0.187 0.000 0.987 57 Y HN 0.196 nan 8.280 nan 0.000 0.509 58 Q N -0.269 119.648 119.800 0.195 0.000 2.077 58 Q HA -0.255 4.084 4.340 -0.001 0.000 0.206 58 Q C 2.294 178.324 176.000 0.050 0.000 0.989 58 Q CA 2.385 58.266 55.803 0.129 0.000 0.853 58 Q CB -0.304 28.607 28.738 0.287 0.000 0.907 58 Q HN 0.571 nan 8.270 nan 0.000 0.418 59 M N 0.441 120.061 119.600 0.033 0.000 2.175 59 M HA -0.149 4.330 4.480 -0.001 0.000 0.264 59 M C 1.106 177.275 176.300 -0.219 0.000 1.063 59 M CA 1.054 56.196 55.300 -0.262 0.000 1.119 59 M CB -0.084 31.924 32.600 -0.988 0.000 1.377 59 M HN 0.045 nan 8.290 nan 0.000 0.415 60 D N -0.775 119.584 120.400 -0.068 0.000 2.378 60 D HA -0.072 4.567 4.640 -0.001 0.000 0.227 60 D C 0.653 177.071 176.300 0.197 0.000 1.012 60 D CA 1.044 55.131 54.000 0.144 0.000 0.905 60 D CB -0.119 40.757 40.800 0.126 0.000 0.895 60 D HN 0.431 nan 8.370 nan 0.000 0.532 61 H N -1.333 117.675 119.070 -0.103 0.000 2.487 61 H HA 0.342 4.897 4.556 -0.002 0.000 0.290 61 H C 1.524 176.591 175.328 -0.434 0.000 1.081 61 H CA 0.329 56.216 56.048 -0.268 0.000 1.116 61 H CB 0.691 30.011 29.762 -0.736 0.000 1.560 61 H HN 0.115 nan 8.280 nan 0.000 0.548 62 G N 0.095 108.928 108.800 0.054 0.000 2.268 62 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.240 62 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.240 62 G C 0.765 175.802 174.900 0.229 0.000 1.010 62 G CA -0.036 45.159 45.100 0.158 0.000 0.618 62 G HN 0.683 nan 8.290 nan 0.000 0.516 63 A N 0.427 123.247 122.820 0.000 0.000 2.548 63 A HA 0.569 4.888 4.320 -0.001 0.000 0.247 63 A C 1.391 179.004 177.584 0.049 0.000 1.067 63 A CA 1.061 53.050 52.037 -0.081 0.000 0.757 63 A CB 0.165 19.006 19.000 -0.264 0.000 0.996 63 A HN 0.387 nan 8.150 nan 0.000 0.504 64 R N 1.705 122.222 120.500 0.029 0.000 2.469 64 R HA 0.285 4.625 4.340 -0.001 0.000 0.250 64 R C -0.359 175.997 176.300 0.093 0.000 0.909 64 R CA 0.324 56.533 56.100 0.181 0.000 1.050 64 R CB 0.134 30.538 30.300 0.173 0.000 1.256 64 R HN 0.738 nan 8.270 nan 0.000 0.550 65 I N 1.180 121.601 120.570 -0.248 0.000 2.404 65 I HA 0.363 4.532 4.170 -0.001 0.000 0.293 65 I C -0.917 174.916 176.117 -0.474 0.000 0.992 65 I CA -0.720 60.458 61.300 -0.202 0.000 1.149 65 I CB 1.338 39.179 38.000 -0.264 0.000 1.315 65 I HN -0.267 nan 8.210 nan 0.000 0.446 66 F N 3.082 123.059 119.950 0.044 0.000 2.518 66 F HA 0.250 4.777 4.527 -0.001 0.000 0.323 66 F C 0.021 175.789 175.800 -0.055 0.000 1.129 66 F CA -0.939 57.063 58.000 0.004 0.000 0.920 66 F CB 1.406 40.377 39.000 -0.049 0.000 1.160 66 F HN 0.334 nan 8.300 nan 0.000 0.440 67 D N 4.114 124.567 120.400 0.089 0.000 2.494 67 D HA 0.226 4.866 4.640 -0.001 0.000 0.217 67 D C -0.536 175.745 176.300 -0.032 0.000 1.153 67 D CA -0.108 53.922 54.000 0.051 0.000 0.954 67 D CB 0.107 40.976 40.800 0.114 0.000 1.034 67 D HN 0.144 nan 8.370 nan 0.000 0.518 68 I N 4.039 124.544 120.570 -0.109 0.000 2.325 68 I HA 0.283 4.452 4.170 -0.001 0.000 0.291 68 I C 0.468 176.500 176.117 -0.142 0.000 1.019 68 I CA -0.578 60.616 61.300 -0.177 0.000 1.302 68 I CB 0.622 38.418 38.000 -0.341 0.000 1.401 68 I HN 0.123 nan 8.210 nan 0.000 0.485 69 R N 4.901 125.332 120.500 -0.115 0.000 2.343 69 R HA 0.637 4.977 4.340 -0.001 0.000 0.320 69 R C 0.121 176.394 176.300 -0.045 0.000 0.956 69 R CA -0.557 55.475 56.100 -0.115 0.000 0.836 69 R CB 1.697 31.912 30.300 -0.142 0.000 1.151 69 R HN 0.800 nan 8.270 nan 0.000 0.450 70 G N 1.255 110.036 108.800 -0.031 0.000 2.537 70 G HA2 0.635 4.594 3.960 -0.001 0.000 0.323 70 G HA3 0.635 4.594 3.960 -0.001 0.000 0.323 70 G C -0.824 174.130 174.900 0.089 0.000 1.207 70 G CA -0.433 44.726 45.100 0.099 0.000 0.976 70 G HN 0.261 nan 8.290 nan 0.000 0.487 71 R N 0.875 121.462 120.500 0.146 0.000 2.522 71 R HA 0.251 4.590 4.340 -0.001 0.000 0.283 71 R C -1.456 174.909 176.300 0.108 0.000 1.074 71 R CA -0.699 55.418 56.100 0.028 0.000 0.925 71 R CB 1.852 31.945 30.300 -0.345 0.000 1.205 71 R HN 0.482 nan 8.270 nan 0.000 0.436 72 L N 4.432 125.753 121.223 0.163 0.000 2.319 72 L HA 0.242 4.581 4.340 -0.001 0.000 0.280 72 L C 0.605 177.496 176.870 0.035 0.000 1.099 72 L CA 0.163 55.063 54.840 0.099 0.000 0.828 72 L CB 1.345 43.485 42.059 0.134 0.000 1.150 72 L HN 0.798 nan 8.230 nan 0.000 0.442 73 T N -0.613 113.956 114.554 0.024 0.000 2.897 73 T HA 0.194 4.543 4.350 -0.001 0.000 0.278 73 T C 0.751 175.454 174.700 0.006 0.000 0.981 73 T CA -0.825 61.277 62.100 0.004 0.000 0.973 73 T CB 1.371 70.238 68.868 -0.002 0.000 1.092 73 T HN 0.493 nan 8.240 nan 0.000 0.543 74 D N 0.398 120.795 120.400 -0.005 0.000 2.117 74 D HA -0.083 4.556 4.640 -0.001 0.000 0.197 74 D C 1.496 177.797 176.300 0.002 0.000 0.987 74 D CA 1.134 55.132 54.000 -0.003 0.000 0.829 74 D CB -0.245 40.549 40.800 -0.010 0.000 0.961 74 D HN 0.644 nan 8.370 nan 0.000 0.460 75 D N 1.056 121.459 120.400 0.004 0.000 2.392 75 D HA -0.095 4.544 4.640 -0.001 0.000 0.228 75 D C -0.011 176.303 176.300 0.024 0.000 1.003 75 D CA 0.316 54.324 54.000 0.012 0.000 0.917 75 D CB -0.179 40.631 40.800 0.017 0.000 0.890 75 D HN 0.214 nan 8.370 nan 0.000 0.532 76 N N 1.042 119.757 118.700 0.024 0.000 2.756 76 N HA -0.131 4.608 4.740 -0.001 0.000 0.248 76 N C -0.273 175.274 175.510 0.062 0.000 1.062 76 N CA 1.183 54.250 53.050 0.029 0.000 0.696 76 N CB -1.909 36.586 38.487 0.014 0.000 0.946 76 N HN 0.406 nan 8.380 nan 0.000 0.548 77 T N -2.711 111.895 114.554 0.086 0.000 2.901 77 T HA 0.790 5.139 4.350 -0.001 0.000 0.293 77 T C 0.183 174.954 174.700 0.119 0.000 1.084 77 T CA -0.850 61.349 62.100 0.165 0.000 1.008 77 T CB 2.444 71.420 68.868 0.179 0.000 1.170 77 T HN 0.140 nan 8.240 nan 0.000 0.509 78 I N 2.345 122.984 120.570 0.116 0.000 2.339 78 I HA 0.513 4.682 4.170 -0.001 0.000 0.290 78 I C -0.039 176.107 176.117 0.049 0.000 0.994 78 I CA -1.189 60.099 61.300 -0.019 0.000 1.191 78 I CB 1.691 39.517 38.000 -0.289 0.000 1.343 78 I HN 0.673 nan 8.210 nan 0.000 0.458 79 V N 5.164 125.145 119.914 0.112 0.000 2.769 79 V HA 0.566 4.685 4.120 -0.001 0.000 0.312 79 V C -0.185 176.035 176.094 0.209 0.000 1.058 79 V CA -1.004 61.420 62.300 0.207 0.000 0.952 79 V CB 1.896 33.931 31.823 0.353 0.000 1.019 79 V HN 0.475 nan 8.190 nan 0.000 0.445 80 L N 3.157 124.491 121.223 0.185 0.000 2.367 80 L HA 0.509 4.848 4.340 -0.001 0.000 0.275 80 L C -0.187 176.799 176.870 0.195 0.000 1.129 80 L CA 0.143 55.062 54.840 0.131 0.000 0.839 80 L CB 0.084 42.187 42.059 0.073 0.000 1.133 80 L HN 0.779 nan 8.230 nan 0.000 0.453 81 H N 0.366 119.428 119.070 -0.013 0.000 2.855 81 H HA 0.450 5.005 4.556 -0.001 0.000 0.363 81 H C -1.203 174.107 175.328 -0.029 0.000 1.185 81 H CA -0.691 55.346 56.048 -0.018 0.000 1.174 81 H CB 1.903 31.665 29.762 0.001 0.000 1.857 81 H HN 0.553 nan 8.280 nan 0.000 0.565 82 H N 1.148 120.171 119.070 -0.078 0.000 2.974 82 H HA 0.422 4.977 4.556 -0.002 0.000 0.285 82 H C 0.575 175.850 175.328 -0.089 0.000 1.227 82 H CA 0.291 56.293 56.048 -0.077 0.000 1.569 82 H CB -0.247 29.457 29.762 -0.096 0.000 1.648 82 H HN 1.012 nan 8.280 nan 0.000 0.521 83 G N 4.316 113.201 108.800 0.141 0.000 2.527 83 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.268 83 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.268 83 G C -1.577 173.242 174.900 -0.134 0.000 1.175 83 G CA -0.036 45.114 45.100 0.082 0.000 0.962 83 G HN 0.555 nan 8.290 nan 0.000 0.560 84 P HA 0.187 nan 4.420 nan 0.000 0.245 84 P C 0.741 177.723 177.300 -0.531 0.000 1.206 84 P CA 0.404 63.030 63.100 -0.789 0.000 0.781 84 P CB -0.002 31.430 31.700 -0.446 0.000 0.994 85 L N 0.770 121.737 121.223 -0.425 0.000 2.313 85 L HA 0.205 4.544 4.340 -0.001 0.000 0.282 85 L C 0.536 176.959 176.870 -0.745 0.000 1.092 85 L CA -1.057 53.534 54.840 -0.414 0.000 0.831 85 L CB -0.240 41.676 42.059 -0.238 0.000 1.159 85 L HN -0.061 nan 8.230 nan 0.000 0.442 86 Y N 5.083 124.930 120.300 -0.755 0.000 2.480 86 Y HA 0.301 4.850 4.550 -0.001 0.000 0.341 86 Y C -0.321 175.390 175.900 -0.315 0.000 1.031 86 Y CA -0.492 57.193 58.100 -0.691 0.000 1.295 86 Y CB 0.349 38.598 38.460 -0.352 0.000 1.162 86 Y HN 0.386 nan 8.280 nan 0.000 0.523 87 L N 7.530 128.311 121.223 -0.735 0.000 2.305 87 L HA 0.112 4.451 4.340 -0.001 0.000 0.281 87 L C -0.276 175.947 176.870 -1.078 0.000 1.085 87 L CA -0.710 53.780 54.840 -0.582 0.000 0.813 87 L CB 0.479 42.350 42.059 -0.314 0.000 1.157 87 L HN 0.642 nan 8.230 nan 0.000 0.436 88 Y N 2.828 122.615 120.300 -0.856 0.000 3.127 88 Y HA 0.171 4.720 4.550 -0.002 0.000 0.387 88 Y C 0.108 175.831 175.900 -0.295 0.000 1.029 88 Y CA -0.092 57.634 58.100 -0.625 0.000 1.905 88 Y CB -0.462 37.836 38.460 -0.269 0.000 2.007 88 Y HN 0.183 nan 8.280 nan 0.000 0.435 89 V N -0.700 119.100 119.914 -0.190 0.000 3.007 89 V HA 0.595 4.714 4.120 -0.001 0.000 0.311 89 V C -0.011 176.175 176.094 0.153 0.000 1.120 89 V CA -1.026 61.300 62.300 0.042 0.000 0.980 89 V CB 2.455 34.298 31.823 0.033 0.000 1.033 89 V HN 0.301 nan 8.190 nan 0.000 0.429 90 T N -0.116 114.581 114.554 0.238 0.000 2.926 90 T HA 0.561 4.910 4.350 -0.001 0.000 0.289 90 T C 0.796 175.628 174.700 0.221 0.000 1.054 90 T CA -0.604 61.637 62.100 0.235 0.000 1.015 90 T CB 1.721 70.750 68.868 0.267 0.000 1.167 90 T HN 0.454 nan 8.240 nan 0.000 0.526 91 L N 0.003 121.304 121.223 0.131 0.000 2.093 91 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 91 L C 2.538 179.521 176.870 0.187 0.000 1.085 91 L CA 1.585 56.460 54.840 0.059 0.000 0.755 91 L CB -0.506 41.394 42.059 -0.265 0.000 0.904 91 L HN 0.874 nan 8.230 nan 0.000 0.435 92 H N -0.862 118.404 119.070 0.326 0.000 2.353 92 H HA -0.243 4.312 4.556 -0.001 0.000 0.300 92 H C 2.187 177.624 175.328 0.181 0.000 1.090 92 H CA 1.718 57.937 56.048 0.285 0.000 1.327 92 H CB 0.257 30.164 29.762 0.241 0.000 1.383 92 H HN 0.388 nan 8.280 nan 0.000 0.508 93 E N 0.226 120.616 120.200 0.317 0.000 2.058 93 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 93 E C 1.854 178.556 176.600 0.170 0.000 0.997 93 E CA 1.212 57.770 56.400 0.263 0.000 0.801 93 E CB -0.150 29.749 29.700 0.333 0.000 0.746 93 E HN 0.405 nan 8.360 nan 0.000 0.450 94 F N 1.353 121.275 119.950 -0.046 0.000 2.075 94 F HA -0.173 4.353 4.527 -0.001 0.000 0.297 94 F C 2.004 177.640 175.800 -0.273 0.000 1.113 94 F CA 1.738 59.470 58.000 -0.446 0.000 1.218 94 F CB -0.365 38.244 39.000 -0.650 0.000 0.984 94 F HN 0.018 nan 8.300 nan 0.000 0.472 95 I N 0.743 121.175 120.570 -0.230 0.000 2.208 95 I HA -0.376 3.793 4.170 -0.001 0.000 0.245 95 I C 2.548 178.528 176.117 -0.228 0.000 1.097 95 I CA 1.774 62.925 61.300 -0.248 0.000 1.363 95 I CB -0.888 37.172 38.000 0.101 0.000 1.051 95 I HN 0.406 nan 8.210 nan 0.000 0.413 96 N N 1.086 119.739 118.700 -0.078 0.000 2.069 96 N HA -0.244 4.495 4.740 -0.001 0.000 0.191 96 N C 1.739 177.185 175.510 -0.108 0.000 1.031 96 N CA 1.531 54.556 53.050 -0.042 0.000 0.852 96 N CB -0.012 38.500 38.487 0.042 0.000 1.018 96 N HN 0.327 nan 8.380 nan 0.000 0.423 97 E N 0.669 120.772 120.200 -0.162 0.000 2.110 97 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 97 E C 1.974 178.414 176.600 -0.266 0.000 0.988 97 E CA 0.968 57.271 56.400 -0.163 0.000 0.804 97 E CB -0.344 29.290 29.700 -0.110 0.000 0.745 97 E HN 0.534 nan 8.360 nan 0.000 0.458 98 A N 1.615 124.111 122.820 -0.540 0.000 1.898 98 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 98 A C 2.084 179.549 177.584 -0.198 0.000 1.181 98 A CA 1.476 53.220 52.037 -0.488 0.000 0.620 98 A CB -0.295 18.235 19.000 -0.783 0.000 0.819 98 A HN 0.101 nan 8.150 nan 0.000 0.442 99 K N -1.020 119.261 120.400 -0.199 0.000 2.057 99 K HA -0.185 4.135 4.320 -0.001 0.000 0.207 99 K C 2.325 178.885 176.600 -0.067 0.000 1.049 99 K CA 1.661 57.874 56.287 -0.123 0.000 0.931 99 K CB -0.149 32.283 32.500 -0.112 0.000 0.714 99 K HN 0.395 nan 8.250 nan 0.000 0.440 100 Q N -0.106 119.670 119.800 -0.040 0.000 2.167 100 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 100 Q C 1.678 177.696 176.000 0.029 0.000 0.970 100 Q CA 1.285 57.086 55.803 -0.004 0.000 0.855 100 Q CB -0.157 28.591 28.738 0.017 0.000 0.911 100 Q HN 0.267 nan 8.270 nan 0.000 0.438 101 F N -0.246 119.652 119.950 -0.087 0.000 2.163 101 F HA -0.065 4.461 4.527 -0.001 0.000 0.297 101 F C 1.379 177.143 175.800 -0.061 0.000 1.094 101 F CA 1.073 59.037 58.000 -0.060 0.000 1.290 101 F CB -0.062 38.900 39.000 -0.064 0.000 1.017 101 F HN 0.016 nan 8.300 nan 0.000 0.483 102 L N -0.044 121.115 121.223 -0.106 0.000 2.201 102 L HA -0.167 4.172 4.340 -0.001 0.000 0.212 102 L C 2.316 179.070 176.870 -0.193 0.000 1.105 102 L CA 1.168 55.896 54.840 -0.187 0.000 0.775 102 L CB -0.619 41.387 42.059 -0.089 0.000 0.913 102 L HN 0.088 nan 8.230 nan 0.000 0.440 103 K N 0.265 120.578 120.400 -0.146 0.000 2.062 103 K HA -0.137 4.183 4.320 -0.001 0.000 0.205 103 K C 1.730 178.246 176.600 -0.141 0.000 1.051 103 K CA 1.277 57.495 56.287 -0.116 0.000 0.941 103 K CB 0.013 32.467 32.500 -0.076 0.000 0.719 103 K HN 0.182 nan 8.250 nan 0.000 0.440 104 D N 0.189 120.480 120.400 -0.182 0.000 2.149 104 D HA -0.052 4.587 4.640 -0.001 0.000 0.201 104 D C -0.166 175.980 176.300 -0.257 0.000 0.972 104 D CA 0.902 54.790 54.000 -0.187 0.000 0.835 104 D CB 0.085 40.787 40.800 -0.164 0.000 0.966 104 D HN 0.238 nan 8.370 nan 0.000 0.476 105 N N 1.213 119.660 118.700 -0.422 0.000 2.791 105 N HA 0.123 4.862 4.740 -0.001 0.000 0.265 105 N C -2.142 173.166 175.510 -0.336 0.000 1.580 105 N CA -0.937 51.864 53.050 -0.415 0.000 0.809 105 N CB 2.112 40.208 38.487 -0.652 0.000 1.178 105 N HN 0.073 nan 8.380 nan 0.000 0.499 106 P HA -0.124 nan 4.420 nan 0.000 0.228 106 P C 1.261 178.487 177.300 -0.123 0.000 1.151 106 P CA 0.989 64.000 63.100 -0.148 0.000 0.770 106 P CB 0.339 31.974 31.700 -0.109 0.000 0.786 107 S N -2.024 113.597 115.700 -0.132 0.000 2.461 107 S HA -0.018 4.451 4.470 -0.001 0.000 0.228 107 S C 0.992 175.513 174.600 -0.131 0.000 1.005 107 S CA 0.197 58.332 58.200 -0.109 0.000 0.942 107 S CB -0.518 62.623 63.200 -0.097 0.000 0.776 107 S HN 0.050 nan 8.310 nan 0.000 0.514 108 E N 1.184 121.288 120.200 -0.160 0.000 2.314 108 E HA 0.524 4.873 4.350 -0.001 0.000 0.262 108 E C -0.437 176.121 176.600 -0.070 0.000 1.093 108 E CA -0.058 56.257 56.400 -0.142 0.000 0.908 108 E CB 1.252 30.898 29.700 -0.090 0.000 1.091 108 E HN 0.218 nan 8.360 nan 0.000 0.425 109 T N 0.178 114.712 114.554 -0.033 0.000 2.916 109 T HA 0.596 4.945 4.350 -0.001 0.000 0.305 109 T C -1.276 173.476 174.700 0.087 0.000 1.119 109 T CA -0.781 61.331 62.100 0.021 0.000 1.008 109 T CB 0.622 69.496 68.868 0.010 0.000 1.129 109 T HN 0.419 nan 8.240 nan 0.000 0.480 110 I N 2.755 123.400 120.570 0.126 0.000 2.509 110 I HA 0.727 4.896 4.170 -0.001 0.000 0.293 110 I C -1.309 174.940 176.117 0.220 0.000 1.020 110 I CA -0.801 60.626 61.300 0.211 0.000 1.088 110 I CB 1.532 39.670 38.000 0.231 0.000 1.267 110 I HN 0.608 nan 8.210 nan 0.000 0.430 111 I N 6.993 127.708 120.570 0.242 0.000 2.321 111 I HA 0.394 4.563 4.170 -0.001 0.000 0.291 111 I C -0.149 176.164 176.117 0.326 0.000 0.998 111 I CA -0.376 61.063 61.300 0.233 0.000 1.227 111 I CB 1.431 39.470 38.000 0.066 0.000 1.368 111 I HN 0.614 nan 8.210 nan 0.000 0.466 112 M N 6.222 126.032 119.600 0.350 0.000 2.149 112 M HA 0.335 4.814 4.480 -0.001 0.000 0.342 112 M C -0.528 175.906 176.300 0.224 0.000 1.068 112 M CA -0.127 55.365 55.300 0.320 0.000 0.991 112 M CB 1.390 34.246 32.600 0.428 0.000 1.596 112 M HN 0.565 nan 8.290 nan 0.000 0.439 113 S N 5.831 121.612 115.700 0.135 0.000 2.462 113 S HA 0.622 5.091 4.470 -0.001 0.000 0.294 113 S C -1.156 173.428 174.600 -0.026 0.000 1.144 113 S CA -0.784 57.470 58.200 0.090 0.000 1.088 113 S CB 0.857 64.128 63.200 0.118 0.000 1.009 113 S HN 0.837 nan 8.310 nan 0.000 0.484 114 L N 4.925 126.117 121.223 -0.052 0.000 2.376 114 L HA 0.631 4.970 4.340 -0.001 0.000 0.275 114 L C -0.708 176.128 176.870 -0.057 0.000 0.987 114 L CA -0.517 54.254 54.840 -0.116 0.000 0.828 114 L CB 1.668 43.548 42.059 -0.299 0.000 1.249 114 L HN 0.730 nan 8.230 nan 0.000 0.409 115 K N 3.125 123.440 120.400 -0.143 0.000 2.435 115 K HA 0.485 4.805 4.320 -0.001 0.000 0.251 115 K C -1.160 175.221 176.600 -0.364 0.000 0.954 115 K CA -0.875 55.276 56.287 -0.227 0.000 0.820 115 K CB 1.837 34.164 32.500 -0.287 0.000 1.292 115 K HN 0.380 nan 8.250 nan 0.000 0.436 116 K N 2.199 122.254 120.400 -0.575 0.000 2.284 116 K HA 0.164 4.483 4.320 -0.001 0.000 0.287 116 K C 0.230 176.576 176.600 -0.423 0.000 1.081 116 K CA -0.373 55.403 56.287 -0.852 0.000 0.910 116 K CB 1.523 33.335 32.500 -1.147 0.000 1.088 116 K HN 0.558 nan 8.250 nan 0.000 0.478 117 E N 2.139 122.176 120.200 -0.273 0.000 2.122 117 E HA -0.003 4.346 4.350 -0.001 0.000 0.190 117 E C -0.642 175.984 176.600 0.043 0.000 0.977 117 E CA 0.931 57.269 56.400 -0.104 0.000 0.820 117 E CB 0.181 29.863 29.700 -0.030 0.000 0.770 117 E HN 0.614 nan 8.360 nan 0.000 0.462 118 Y N -0.347 119.838 120.300 -0.192 0.000 2.609 118 Y HA 0.406 4.955 4.550 -0.002 0.000 0.342 118 Y C -0.853 174.943 175.900 -0.174 0.000 1.058 118 Y CA -1.683 56.329 58.100 -0.146 0.000 1.055 118 Y CB 1.509 39.897 38.460 -0.121 0.000 1.292 118 Y HN -0.218 nan 8.280 nan 0.000 0.476 119 E N 1.712 121.593 120.200 -0.532 0.000 2.415 119 E HA 0.086 4.435 4.350 -0.001 0.000 0.262 119 E C -1.025 175.464 176.600 -0.185 0.000 1.038 119 E CA 0.088 56.272 56.400 -0.359 0.000 0.921 119 E CB 0.259 29.701 29.700 -0.430 0.000 0.950 119 E HN 0.380 nan 8.360 nan 0.000 0.438 120 D N 2.983 123.321 120.400 -0.103 0.000 2.525 120 D HA -0.076 4.563 4.640 -0.001 0.000 0.235 120 D C 0.159 176.438 176.300 -0.034 0.000 1.137 120 D CA 0.521 54.503 54.000 -0.029 0.000 0.868 120 D CB 0.206 41.004 40.800 -0.003 0.000 1.180 120 D HN 0.496 nan 8.370 nan 0.000 0.465 121 M N 2.847 122.442 119.600 -0.009 0.000 2.246 121 M HA -0.038 4.442 4.480 -0.001 0.000 0.350 121 M C 0.466 176.761 176.300 -0.009 0.000 1.406 121 M CA -0.554 54.743 55.300 -0.004 0.000 1.089 121 M CB 0.467 33.065 32.600 -0.003 0.000 1.782 121 M HN 0.097 nan 8.290 nan 0.000 0.457 122 K N 4.371 124.764 120.400 -0.012 0.000 2.395 122 K HA 0.188 4.507 4.320 -0.001 0.000 0.283 122 K C 0.485 177.080 176.600 -0.008 0.000 1.068 122 K CA 0.706 56.986 56.287 -0.012 0.000 1.039 122 K CB -0.523 31.969 32.500 -0.013 0.000 0.924 122 K HN 0.958 nan 8.250 nan 0.000 0.468 123 G N 1.137 109.933 108.800 -0.006 0.000 2.425 123 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.177 123 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.177 123 G C 0.085 174.984 174.900 -0.002 0.000 0.999 123 G CA -0.199 44.898 45.100 -0.005 0.000 0.723 123 G HN 0.929 nan 8.290 nan 0.000 0.491 124 A N 0.487 123.307 122.820 0.000 0.000 2.371 124 A HA 0.718 5.037 4.320 -0.001 0.000 0.257 124 A C 1.073 178.659 177.584 0.003 0.000 1.089 124 A CA 0.772 52.812 52.037 0.004 0.000 0.794 124 A CB 0.548 19.555 19.000 0.010 0.000 1.029 124 A HN 0.285 nan 8.150 nan 0.000 0.488 125 E N 0.665 120.866 120.200 0.003 0.000 2.008 125 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 125 E C -0.012 176.590 176.600 0.004 0.000 0.986 125 E CA 0.802 57.203 56.400 0.002 0.000 0.807 125 E CB 0.049 29.748 29.700 -0.001 0.000 0.766 125 E HN 0.786 nan 8.360 nan 0.000 0.450 126 D N -0.056 120.347 120.400 0.004 0.000 2.506 126 D HA 0.111 4.750 4.640 -0.001 0.000 0.272 126 D C 0.041 176.351 176.300 0.016 0.000 1.214 126 D CA -0.026 53.978 54.000 0.007 0.000 1.067 126 D CB 1.206 42.005 40.800 -0.001 0.000 1.117 126 D HN 0.034 nan 8.370 nan 0.000 0.578 127 S N -0.719 114.996 115.700 0.025 0.000 2.707 127 S HA 0.156 4.625 4.470 -0.001 0.000 0.276 127 S C 1.133 175.770 174.600 0.061 0.000 1.179 127 S CA -0.660 57.573 58.200 0.054 0.000 0.992 127 S CB 0.751 63.989 63.200 0.062 0.000 1.030 127 S HN 0.473 nan 8.310 nan 0.000 0.554 128 F N 1.976 121.897 119.950 -0.049 0.000 2.069 128 F HA -0.135 4.391 4.527 -0.001 0.000 0.298 128 F C 2.701 178.428 175.800 -0.123 0.000 1.113 128 F CA 2.412 60.356 58.000 -0.093 0.000 1.214 128 F CB -0.804 38.116 39.000 -0.134 0.000 0.978 128 F HN 0.750 nan 8.300 nan 0.000 0.474 129 S N -0.054 115.683 115.700 0.060 0.000 2.348 129 S HA -0.232 4.237 4.470 -0.001 0.000 0.221 129 S C 2.230 176.813 174.600 -0.028 0.000 1.033 129 S CA 1.391 59.566 58.200 -0.041 0.000 1.010 129 S CB -1.427 61.909 63.200 0.226 0.000 0.891 129 S HN 0.555 nan 8.310 nan 0.000 0.442 130 S N 1.743 117.449 115.700 0.010 0.000 2.382 130 S HA -0.128 4.341 4.470 -0.001 0.000 0.228 130 S C 1.942 176.519 174.600 -0.039 0.000 1.027 130 S CA 1.543 59.745 58.200 0.003 0.000 0.991 130 S CB -1.614 61.596 63.200 0.017 0.000 0.823 130 S HN 0.575 nan 8.310 nan 0.000 0.469 131 T N 1.921 116.436 114.554 -0.065 0.000 2.746 131 T HA -0.009 4.340 4.350 -0.001 0.000 0.267 131 T C 1.316 176.002 174.700 -0.024 0.000 1.039 131 T CA 1.448 63.516 62.100 -0.054 0.000 1.142 131 T CB -0.586 68.241 68.868 -0.069 0.000 0.866 131 T HN 0.482 nan 8.240 nan 0.000 0.444 132 F N 2.119 121.896 119.950 -0.289 0.000 2.134 132 F HA -0.040 4.486 4.527 -0.001 0.000 0.299 132 F C 2.150 177.922 175.800 -0.047 0.000 1.097 132 F CA 1.233 59.059 58.000 -0.290 0.000 1.264 132 F CB -0.344 38.217 39.000 -0.731 0.000 1.001 132 F HN 0.187 nan 8.300 nan 0.000 0.479 133 E N 0.143 120.136 120.200 -0.345 0.000 2.072 133 E HA -0.167 4.182 4.350 -0.001 0.000 0.190 133 E C 2.114 178.626 176.600 -0.146 0.000 0.982 133 E CA 1.247 57.497 56.400 -0.250 0.000 0.803 133 E CB -0.077 29.619 29.700 -0.006 0.000 0.755 133 E HN 0.451 nan 8.360 nan 0.000 0.453 134 K N 0.790 121.130 120.400 -0.099 0.000 2.007 134 K HA -0.084 4.235 4.320 -0.001 0.000 0.206 134 K C 2.089 178.625 176.600 -0.107 0.000 1.047 134 K CA 0.999 57.240 56.287 -0.077 0.000 0.937 134 K CB 0.024 32.493 32.500 -0.052 0.000 0.718 134 K HN -0.171 nan 8.250 nan 0.000 0.438 135 K N -0.467 119.855 120.400 -0.130 0.000 2.167 135 K HA -0.031 4.288 4.320 -0.001 0.000 0.203 135 K C 1.358 177.734 176.600 -0.374 0.000 1.052 135 K CA 1.377 57.502 56.287 -0.269 0.000 0.956 135 K CB 0.108 32.369 32.500 -0.398 0.000 0.735 135 K HN 0.202 nan 8.250 nan 0.000 0.451 136 Y N -3.048 117.119 120.300 -0.221 0.000 2.697 136 Y HA 0.159 4.708 4.550 -0.001 0.000 0.268 136 Y C 1.629 177.418 175.900 -0.184 0.000 1.092 136 Y CA -0.476 57.533 58.100 -0.152 0.000 1.304 136 Y CB -0.621 37.745 38.460 -0.157 0.000 1.446 136 Y HN -0.159 nan 8.280 nan 0.000 0.491 137 F N 0.773 120.243 119.950 -0.800 0.000 2.192 137 F HA -0.203 4.323 4.527 -0.001 0.000 0.301 137 F C 2.183 177.830 175.800 -0.254 0.000 1.079 137 F CA 0.842 58.280 58.000 -0.937 0.000 1.303 137 F CB -0.590 37.777 39.000 -1.055 0.000 1.024 137 F HN -0.094 nan 8.300 nan 0.000 0.494 138 V N 0.035 119.837 119.914 -0.187 0.000 2.867 138 V HA -0.198 3.921 4.120 -0.001 0.000 0.260 138 V C 0.804 176.860 176.094 -0.064 0.000 1.099 138 V CA 1.335 63.545 62.300 -0.151 0.000 1.122 138 V CB -0.773 30.992 31.823 -0.096 0.000 0.708 138 V HN 0.190 nan 8.190 nan 0.000 0.490 139 D N -0.477 119.965 120.400 0.070 0.000 2.424 139 D HA 0.037 4.676 4.640 -0.001 0.000 0.244 139 D C -1.517 174.832 176.300 0.081 0.000 1.134 139 D CA -1.629 52.437 54.000 0.110 0.000 0.881 139 D CB 1.708 42.639 40.800 0.218 0.000 1.191 139 D HN 0.112 nan 8.370 nan 0.000 0.445 140 P HA -0.142 nan 4.420 nan 0.000 0.218 140 P C 1.277 178.559 177.300 -0.029 0.000 1.148 140 P CA 1.066 64.153 63.100 -0.021 0.000 0.822 140 P CB 0.015 31.697 31.700 -0.030 0.000 0.784 141 I N -4.065 116.461 120.570 -0.074 0.000 2.335 141 I HA -0.164 4.005 4.170 -0.001 0.000 0.251 141 I C 0.871 176.905 176.117 -0.139 0.000 1.129 141 I CA 0.881 62.088 61.300 -0.155 0.000 1.402 141 I CB -1.972 35.853 38.000 -0.291 0.000 1.069 141 I HN -0.240 nan 8.210 nan 0.000 0.424 142 F N 2.652 122.604 119.950 0.003 0.000 2.533 142 F HA 0.192 4.718 4.527 -0.002 0.000 0.378 142 F C 0.716 176.494 175.800 -0.037 0.000 1.070 142 F CA -0.300 57.723 58.000 0.039 0.000 1.172 142 F CB -0.031 38.964 39.000 -0.008 0.000 1.085 142 F HN 0.002 nan 8.300 nan 0.000 0.552 143 L N 5.750 127.110 121.223 0.230 0.000 2.455 143 L HA 0.060 4.400 4.340 -0.001 0.000 0.272 143 L C 0.821 177.774 176.870 0.139 0.000 1.174 143 L CA -0.139 54.779 54.840 0.130 0.000 0.869 143 L CB 0.653 42.783 42.059 0.118 0.000 1.130 143 L HN 0.608 nan 8.230 nan 0.000 0.474 144 K N 2.438 122.871 120.400 0.055 0.000 2.358 144 K HA 0.165 4.484 4.320 -0.001 0.000 0.197 144 K C 0.370 177.017 176.600 0.078 0.000 1.025 144 K CA 0.011 56.330 56.287 0.054 0.000 1.104 144 K CB 0.219 32.698 32.500 -0.035 0.000 0.855 144 K HN 0.545 nan 8.250 nan 0.000 0.531 145 T N 1.843 116.435 114.554 0.063 0.000 2.899 145 T HA 0.184 4.534 4.350 -0.001 0.000 0.295 145 T C 0.451 175.178 174.700 0.045 0.000 1.033 145 T CA -0.010 62.119 62.100 0.048 0.000 1.084 145 T CB 1.520 70.409 68.868 0.035 0.000 0.979 145 T HN 0.083 nan 8.240 nan 0.000 0.532 146 E N -0.372 119.854 120.200 0.044 0.000 2.493 146 E HA 0.647 4.996 4.350 -0.001 0.000 0.243 146 E C 0.477 177.107 176.600 0.050 0.000 0.875 146 E CA -0.927 55.498 56.400 0.041 0.000 0.872 146 E CB 1.609 31.351 29.700 0.070 0.000 1.476 146 E HN 0.860 nan 8.360 nan 0.000 0.394 147 G N 1.298 110.146 108.800 0.081 0.000 2.584 147 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.229 147 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.229 147 G C -0.349 174.640 174.900 0.149 0.000 1.320 147 G CA -0.135 45.025 45.100 0.100 0.000 0.891 147 G HN 0.470 nan 8.290 nan 0.000 0.573 148 N N 1.020 119.804 118.700 0.140 0.000 2.895 148 N HA 0.331 5.070 4.740 -0.001 0.000 0.277 148 N C 0.870 176.489 175.510 0.182 0.000 1.185 148 N CA -0.182 52.979 53.050 0.186 0.000 1.106 148 N CB -0.888 37.672 38.487 0.122 0.000 1.422 148 N HN 0.572 nan 8.380 nan 0.000 0.521 149 I N 1.996 122.683 120.570 0.196 0.000 2.906 149 I HA -0.203 3.966 4.170 -0.001 0.000 0.301 149 I C 1.015 177.239 176.117 0.179 0.000 1.221 149 I CA 0.752 62.129 61.300 0.129 0.000 1.435 149 I CB 0.233 38.231 38.000 -0.002 0.000 1.345 149 I HN 0.194 nan 8.210 nan 0.000 0.558 150 K N 5.100 125.575 120.400 0.125 0.000 2.106 150 K HA 0.245 4.564 4.320 -0.001 0.000 0.246 150 K C 0.706 177.371 176.600 0.108 0.000 0.987 150 K CA -0.919 55.441 56.287 0.122 0.000 0.904 150 K CB 1.367 33.921 32.500 0.090 0.000 1.071 150 K HN 0.343 nan 8.250 nan 0.000 0.453 151 L N 2.178 123.462 121.223 0.102 0.000 1.989 151 L HA -0.124 4.215 4.340 -0.001 0.000 0.211 151 L C 1.997 178.892 176.870 0.042 0.000 1.071 151 L CA 2.405 57.288 54.840 0.071 0.000 0.749 151 L CB -1.160 40.935 42.059 0.060 0.000 0.890 151 L HN 0.967 nan 8.230 nan 0.000 0.431 152 G N -0.875 107.949 108.800 0.040 0.000 2.505 152 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.220 152 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.220 152 G C 1.267 176.180 174.900 0.022 0.000 1.145 152 G CA 1.109 46.224 45.100 0.025 0.000 0.761 152 G HN 0.532 nan 8.290 nan 0.000 0.571 153 D N 0.904 121.324 120.400 0.032 0.000 2.149 153 D HA 0.024 4.663 4.640 -0.001 0.000 0.201 153 D C 2.709 179.025 176.300 0.027 0.000 0.972 153 D CA 1.095 55.112 54.000 0.029 0.000 0.835 153 D CB -0.307 40.515 40.800 0.036 0.000 0.966 153 D HN 0.367 nan 8.370 nan 0.000 0.476 154 A N 0.943 123.785 122.820 0.037 0.000 2.167 154 A HA -0.031 4.288 4.320 -0.001 0.000 0.214 154 A C 1.135 178.729 177.584 0.016 0.000 1.151 154 A CA 0.012 52.072 52.037 0.039 0.000 0.735 154 A CB -0.255 18.784 19.000 0.065 0.000 0.802 154 A HN 0.053 nan 8.150 nan 0.000 0.467 155 R N -0.528 119.972 120.500 -0.000 0.000 2.504 155 R HA 0.254 4.593 4.340 -0.001 0.000 0.291 155 R C 1.249 177.529 176.300 -0.033 0.000 0.974 155 R CA 0.785 56.870 56.100 -0.025 0.000 1.077 155 R CB -0.127 30.155 30.300 -0.031 0.000 0.926 155 R HN 0.646 nan 8.270 nan 0.000 0.407 156 G N 2.047 110.818 108.800 -0.049 0.000 2.168 156 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.257 156 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.257 156 G C -0.119 174.749 174.900 -0.054 0.000 0.997 156 G CA 0.409 45.471 45.100 -0.062 0.000 0.708 156 G HN 0.481 nan 8.290 nan 0.000 0.520 157 K N -0.790 119.590 120.400 -0.033 0.000 2.409 157 K HA 0.722 5.041 4.320 -0.001 0.000 0.252 157 K C -0.257 176.335 176.600 -0.013 0.000 1.036 157 K CA -1.004 55.263 56.287 -0.033 0.000 0.871 157 K CB 1.916 34.417 32.500 0.001 0.000 1.374 157 K HN 0.133 nan 8.250 nan 0.000 0.459 158 I N 1.541 122.095 120.570 -0.027 0.000 2.378 158 I HA 0.227 4.396 4.170 -0.001 0.000 0.291 158 I C -0.368 175.880 176.117 0.219 0.000 0.992 158 I CA -1.143 60.182 61.300 0.041 0.000 1.154 158 I CB 1.828 39.741 38.000 -0.146 0.000 1.315 158 I HN 0.035 nan 8.210 nan 0.000 0.448 159 V N 7.027 127.087 119.914 0.243 0.000 2.407 159 V HA 0.315 4.434 4.120 -0.001 0.000 0.278 159 V C 0.211 176.519 176.094 0.357 0.000 1.037 159 V CA -0.579 61.880 62.300 0.266 0.000 0.900 159 V CB 1.806 33.733 31.823 0.172 0.000 0.983 159 V HN 0.525 nan 8.190 nan 0.000 0.459 160 L N 5.228 126.683 121.223 0.387 0.000 2.350 160 L HA 0.529 4.868 4.340 -0.001 0.000 0.275 160 L C -0.453 176.605 176.870 0.313 0.000 1.099 160 L CA -0.440 54.606 54.840 0.344 0.000 0.808 160 L CB 1.388 43.594 42.059 0.245 0.000 1.149 160 L HN 0.587 nan 8.230 nan 0.000 0.442 161 L N 5.364 126.771 121.223 0.306 0.000 2.433 161 L HA 0.315 4.654 4.340 -0.001 0.000 0.256 161 L C -0.423 176.529 176.870 0.137 0.000 1.063 161 L CA -0.629 54.431 54.840 0.368 0.000 0.922 161 L CB 0.539 42.865 42.059 0.446 0.000 1.238 161 L HN 0.552 nan 8.230 nan 0.000 0.466 162 K N 4.284 124.693 120.400 0.015 0.000 2.436 162 K HA 0.125 4.444 4.320 -0.001 0.000 0.282 162 K C 0.094 176.510 176.600 -0.306 0.000 1.044 162 K CA 0.241 56.371 56.287 -0.262 0.000 1.028 162 K CB 0.552 32.732 32.500 -0.533 0.000 0.919 162 K HN 0.538 nan 8.250 nan 0.000 0.474 163 R N 3.009 123.357 120.500 -0.253 0.000 2.727 163 R HA 0.119 4.458 4.340 -0.001 0.000 0.410 163 R C -1.120 175.073 176.300 -0.177 0.000 1.101 163 R CA -0.419 55.504 56.100 -0.295 0.000 1.045 163 R CB 0.243 30.329 30.300 -0.356 0.000 1.380 163 R HN 0.624 nan 8.270 nan 0.000 0.587 164 Y N -2.551 117.640 120.300 -0.181 0.000 2.571 164 Y HA 0.595 5.144 4.550 -0.001 0.000 0.341 164 Y C -0.548 175.310 175.900 -0.069 0.000 1.076 164 Y CA -1.452 56.565 58.100 -0.140 0.000 1.029 164 Y CB 0.941 39.356 38.460 -0.075 0.000 1.308 164 Y HN -0.058 nan 8.280 nan 0.000 0.461 165 S N -0.092 115.655 115.700 0.079 0.000 2.608 165 S HA 0.734 5.203 4.470 -0.001 0.000 0.291 165 S C 0.646 175.343 174.600 0.162 0.000 1.146 165 S CA -0.347 57.877 58.200 0.039 0.000 1.043 165 S CB 1.045 64.257 63.200 0.020 0.000 1.037 165 S HN 2.244 nan 8.310 nan 0.000 0.520 166 G N 0.172 109.036 108.800 0.107 0.000 2.163 166 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.213 166 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.213 166 G C 0.131 175.134 174.900 0.170 0.000 0.991 166 G CA -0.047 45.135 45.100 0.138 0.000 0.653 166 G HN 1.172 nan 8.290 nan 0.000 0.518 167 S N 0.107 115.897 115.700 0.150 0.000 2.563 167 S HA 0.433 4.902 4.470 -0.001 0.000 0.284 167 S C 1.210 175.877 174.600 0.112 0.000 1.331 167 S CA 0.839 59.136 58.200 0.161 0.000 1.047 167 S CB 0.241 63.445 63.200 0.006 0.000 0.859 167 S HN 0.419 nan 8.310 nan 0.000 0.514 168 N N 1.790 120.566 118.700 0.125 0.000 2.116 168 N HA 0.126 4.865 4.740 -0.001 0.000 0.230 168 N C -1.191 174.389 175.510 0.117 0.000 1.326 168 N CA -0.219 52.892 53.050 0.100 0.000 0.867 168 N CB 0.736 39.274 38.487 0.085 0.000 1.174 168 N HN 0.518 nan 8.380 nan 0.000 0.506 169 E N 2.186 122.484 120.200 0.163 0.000 2.191 169 E HA 0.349 4.698 4.350 -0.001 0.000 0.263 169 E C -2.485 174.279 176.600 0.272 0.000 0.881 169 E CA -1.625 54.914 56.400 0.232 0.000 0.757 169 E CB 2.754 32.683 29.700 0.381 0.000 1.147 169 E HN 0.043 nan 8.360 nan 0.000 0.414 170 P HA 0.324 nan 4.420 nan 0.000 0.271 170 P C -0.085 177.391 177.300 0.293 0.000 1.218 170 P CA -0.030 63.183 63.100 0.189 0.000 0.780 170 P CB 0.856 32.628 31.700 0.119 0.000 0.901 171 G N -0.250 108.707 108.800 0.262 0.000 2.326 171 G HA2 0.481 4.441 3.960 -0.001 0.000 0.299 171 G HA3 0.481 4.441 3.960 -0.001 0.000 0.299 171 G C -0.217 174.840 174.900 0.262 0.000 1.643 171 G CA 0.525 45.831 45.100 0.344 0.000 0.916 171 G HN 0.819 nan 8.290 nan 0.000 0.700 172 G N 0.616 109.496 108.800 0.134 0.000 2.539 172 G HA2 0.072 4.031 3.960 -0.001 0.000 0.256 172 G HA3 0.072 4.031 3.960 -0.001 0.000 0.256 172 G C -0.296 174.536 174.900 -0.112 0.000 1.233 172 G CA 0.394 45.474 45.100 -0.034 0.000 0.936 172 G HN 1.749 nan 8.290 nan 0.000 0.571 173 Y N 2.383 122.813 120.300 0.217 0.000 2.353 173 Y HA 0.410 4.959 4.550 -0.001 0.000 0.340 173 Y C 1.370 177.376 175.900 0.176 0.000 0.972 173 Y CA -0.644 57.591 58.100 0.224 0.000 1.157 173 Y CB 0.506 39.156 38.460 0.316 0.000 1.157 173 Y HN 0.539 nan 8.280 nan 0.000 0.495 174 N N 1.883 120.764 118.700 0.302 0.000 2.305 174 N HA -0.150 4.589 4.740 -0.001 0.000 0.232 174 N C -0.196 175.434 175.510 0.200 0.000 1.274 174 N CA 0.055 53.215 53.050 0.185 0.000 0.870 174 N CB 0.413 39.005 38.487 0.176 0.000 1.105 174 N HN 0.594 nan 8.380 nan 0.000 0.436 175 N N 0.384 119.097 118.700 0.021 0.000 2.525 175 N HA 0.249 4.988 4.740 -0.001 0.000 0.271 175 N C -1.405 174.177 175.510 0.120 0.000 1.194 175 N CA -0.006 52.989 53.050 -0.092 0.000 0.964 175 N CB 0.326 38.688 38.487 -0.209 0.000 1.126 175 N HN 0.366 nan 8.380 nan 0.000 0.452 176 F N 1.245 121.281 119.950 0.144 0.000 2.626 176 F HA 0.380 4.906 4.527 -0.001 0.000 0.311 176 F C 0.795 176.745 175.800 0.249 0.000 1.088 176 F CA -1.183 56.926 58.000 0.182 0.000 0.949 176 F CB 0.115 39.226 39.000 0.184 0.000 1.322 176 F HN 0.390 nan 8.300 nan 0.000 0.461 177 Y N 1.912 122.400 120.300 0.312 0.000 1.949 177 Y HA -0.351 4.198 4.550 -0.002 0.000 0.232 177 Y C 1.108 177.077 175.900 0.116 0.000 1.205 177 Y CA 2.477 60.659 58.100 0.136 0.000 1.037 177 Y CB -0.628 37.859 38.460 0.044 0.000 0.849 177 Y HN 0.760 nan 8.280 nan 0.000 0.517 178 W N 2.169 123.183 121.300 -0.477 0.000 4.870 178 W HA -0.167 4.492 4.660 -0.001 0.000 0.435 178 W C -2.477 173.408 176.519 -1.056 0.000 1.775 178 W CA -0.053 56.811 57.345 -0.802 0.000 0.796 178 W CB -1.353 27.990 29.460 -0.195 0.000 2.911 178 W HN 0.266 nan 8.180 nan 0.000 0.999 179 P HA 0.078 nan 4.420 nan 0.000 0.274 179 P C -0.091 177.084 177.300 -0.208 0.000 1.246 179 P CA -0.025 62.599 63.100 -0.794 0.000 0.795 179 P CB 0.796 31.991 31.700 -0.841 0.000 1.006 180 D N 1.326 121.694 120.400 -0.054 0.000 2.383 180 D HA 0.013 4.652 4.640 -0.001 0.000 0.252 180 D C 0.474 176.836 176.300 0.104 0.000 1.166 180 D CA 0.581 54.648 54.000 0.112 0.000 0.879 180 D CB -0.436 40.427 40.800 0.104 0.000 1.164 180 D HN 0.324 nan 8.370 nan 0.000 0.462 181 N N 2.402 121.227 118.700 0.208 0.000 2.614 181 N HA -0.273 4.466 4.740 -0.001 0.000 0.276 181 N C -1.271 174.223 175.510 -0.027 0.000 1.119 181 N CA 0.984 53.974 53.050 -0.100 0.000 0.742 181 N CB -0.472 37.738 38.487 -0.462 0.000 0.900 181 N HN 0.616 nan 8.380 nan 0.000 0.549 182 E N -0.791 119.461 120.200 0.087 0.000 2.422 182 E HA 0.529 4.878 4.350 -0.001 0.000 0.280 182 E C -1.393 175.310 176.600 0.171 0.000 1.091 182 E CA -0.534 55.929 56.400 0.105 0.000 0.849 182 E CB 0.906 30.672 29.700 0.111 0.000 1.353 182 E HN 0.197 nan 8.360 nan 0.000 0.449 183 T N 1.632 116.249 114.554 0.104 0.000 2.779 183 T HA 0.762 5.112 4.350 -0.001 0.000 0.280 183 T C -1.064 173.671 174.700 0.059 0.000 0.987 183 T CA -0.361 61.720 62.100 -0.031 0.000 0.966 183 T CB -0.121 68.708 68.868 -0.065 0.000 0.933 183 T HN 0.389 nan 8.240 nan 0.000 0.442 184 F N 0.696 120.576 119.950 -0.117 0.000 2.754 184 F HA 0.860 5.386 4.527 -0.002 0.000 0.320 184 F C -0.645 175.087 175.800 -0.115 0.000 1.156 184 F CA -1.150 56.793 58.000 -0.095 0.000 0.950 184 F CB 1.488 40.424 39.000 -0.107 0.000 1.388 184 F HN 0.523 nan 8.300 nan 0.000 0.485 185 T N 0.082 114.713 114.554 0.129 0.000 2.952 185 T HA 0.761 5.110 4.350 -0.001 0.000 0.305 185 T C -1.129 173.602 174.700 0.051 0.000 1.064 185 T CA 0.101 62.185 62.100 -0.026 0.000 1.008 185 T CB 1.397 70.241 68.868 -0.040 0.000 1.078 185 T HN 1.213 nan 8.240 nan 0.000 0.459 186 T N 0.220 114.719 114.554 -0.092 0.000 2.648 186 T HA 0.681 5.030 4.350 -0.001 0.000 0.304 186 T C -0.469 174.084 174.700 -0.245 0.000 1.312 186 T CA -0.784 61.265 62.100 -0.086 0.000 1.023 186 T CB 1.022 69.910 68.868 0.034 0.000 1.612 186 T HN 0.798 nan 8.240 nan 0.000 0.487 187 T N -0.721 113.727 114.554 -0.177 0.000 2.797 187 T HA 0.623 4.972 4.350 -0.001 0.000 0.279 187 T C 0.970 175.566 174.700 -0.173 0.000 0.991 187 T CA -0.630 61.354 62.100 -0.195 0.000 0.979 187 T CB 1.170 69.977 68.868 -0.101 0.000 0.943 187 T HN 0.424 nan 8.240 nan 0.000 0.444 188 V N 3.019 122.807 119.914 -0.209 0.000 2.300 188 V HA 0.112 4.231 4.120 -0.001 0.000 0.241 188 V C 1.510 177.649 176.094 0.075 0.000 1.034 188 V CA 1.235 63.507 62.300 -0.048 0.000 1.021 188 V CB -0.950 30.855 31.823 -0.030 0.000 0.662 188 V HN 1.021 nan 8.190 nan 0.000 0.458 189 N N 0.317 119.042 118.700 0.042 0.000 3.513 189 N HA 0.132 4.872 4.740 -0.001 0.000 0.351 189 N C 0.818 176.340 175.510 0.020 0.000 1.624 189 N CA -0.116 52.969 53.050 0.059 0.000 0.712 189 N CB 1.137 39.683 38.487 0.099 0.000 2.106 189 N HN 0.286 nan 8.380 nan 0.000 0.649 190 Q N -0.917 118.900 119.800 0.028 0.000 2.432 190 Q HA 0.173 4.512 4.340 -0.001 0.000 0.205 190 Q C 0.161 176.166 176.000 0.008 0.000 0.945 190 Q CA 1.070 56.881 55.803 0.013 0.000 0.924 190 Q CB -0.387 28.363 28.738 0.021 0.000 1.016 190 Q HN 0.521 nan 8.270 nan 0.000 0.503 191 N N -0.065 118.647 118.700 0.020 0.000 2.187 191 N HA 0.356 5.095 4.740 -0.001 0.000 0.212 191 N C -0.896 174.614 175.510 -0.001 0.000 1.152 191 N CA 0.020 53.082 53.050 0.020 0.000 0.872 191 N CB 1.299 39.815 38.487 0.047 0.000 1.025 191 N HN 0.251 nan 8.380 nan 0.000 0.514 192 A N 0.427 123.222 122.820 -0.041 0.000 2.547 192 A HA 0.550 4.869 4.320 -0.001 0.000 0.297 192 A C -1.524 175.910 177.584 -0.249 0.000 1.056 192 A CA -0.754 51.208 52.037 -0.126 0.000 0.688 192 A CB 1.273 20.226 19.000 -0.079 0.000 1.282 192 A HN -0.005 nan 8.150 nan 0.000 0.400 193 N N -0.146 118.298 118.700 -0.427 0.000 2.335 193 N HA 0.729 5.468 4.740 -0.001 0.000 0.304 193 N C -0.809 174.143 175.510 -0.930 0.000 1.135 193 N CA -0.286 52.385 53.050 -0.632 0.000 0.817 193 N CB 2.047 40.115 38.487 -0.699 0.000 1.294 193 N HN 0.592 nan 8.380 nan 0.000 0.497 194 V N -0.773 118.631 119.914 -0.849 0.000 2.769 194 V HA 0.709 4.828 4.120 -0.001 0.000 0.312 194 V C -0.065 175.643 176.094 -0.643 0.000 1.061 194 V CA -0.676 61.132 62.300 -0.821 0.000 0.931 194 V CB 1.862 33.139 31.823 -0.909 0.000 1.010 194 V HN 0.563 nan 8.190 nan 0.000 0.433 195 T N 2.590 116.814 114.554 -0.551 0.000 2.937 195 T HA 0.632 4.981 4.350 -0.001 0.000 0.297 195 T C -0.837 173.585 174.700 -0.464 0.000 0.991 195 T CA -0.344 61.514 62.100 -0.403 0.000 0.990 195 T CB 1.590 70.350 68.868 -0.180 0.000 0.991 195 T HN 0.567 nan 8.240 nan 0.000 0.440 196 V N 3.991 123.434 119.914 -0.785 0.000 2.531 196 V HA 0.492 4.611 4.120 -0.001 0.000 0.301 196 V C -0.339 175.381 176.094 -0.623 0.000 1.034 196 V CA -0.840 60.995 62.300 -0.775 0.000 0.865 196 V CB 1.933 32.973 31.823 -1.304 0.000 0.995 196 V HN 0.712 nan 8.190 nan 0.000 0.424 197 Q N 3.482 123.159 119.800 -0.204 0.000 2.430 197 Q HA 0.306 4.645 4.340 -0.001 0.000 0.245 197 Q C -1.190 174.841 176.000 0.052 0.000 1.021 197 Q CA -0.074 55.679 55.803 -0.083 0.000 0.867 197 Q CB 1.229 29.953 28.738 -0.023 0.000 1.210 197 Q HN 0.841 nan 8.270 nan 0.000 0.487 198 D N 3.572 123.968 120.400 -0.006 0.000 2.886 198 D HA 0.167 4.806 4.640 -0.001 0.000 0.355 198 D C -0.768 175.580 176.300 0.081 0.000 1.274 198 D CA -0.175 53.822 54.000 -0.004 0.000 0.836 198 D CB 0.267 41.079 40.800 0.020 0.000 1.109 198 D HN 0.264 nan 8.370 nan 0.000 0.488 199 K N 1.957 122.373 120.400 0.026 0.000 2.333 199 K HA 0.138 4.457 4.320 -0.001 0.000 0.241 199 K C -0.336 176.227 176.600 -0.062 0.000 1.193 199 K CA -0.610 55.652 56.287 -0.042 0.000 1.142 199 K CB -0.030 32.429 32.500 -0.068 0.000 1.731 199 K HN 0.355 nan 8.250 nan 0.000 0.344 200 Y N -0.699 119.565 120.300 -0.059 0.000 2.298 200 Y HA 0.224 4.774 4.550 -0.001 0.000 0.329 200 Y C 0.385 176.266 175.900 -0.031 0.000 1.293 200 Y CA -1.592 56.472 58.100 -0.059 0.000 1.388 200 Y CB 0.579 39.010 38.460 -0.049 0.000 1.309 200 Y HN 0.298 nan 8.280 nan 0.000 0.544 201 K N 0.086 120.426 120.400 -0.100 0.000 3.619 201 K HA -0.093 4.226 4.320 -0.001 0.000 0.275 201 K C -2.008 174.470 176.600 -0.203 0.000 0.993 201 K CA 0.832 57.023 56.287 -0.159 0.000 0.787 201 K CB -1.438 30.914 32.500 -0.247 0.000 1.431 201 K HN 0.819 nan 8.250 nan 0.000 0.451 202 V N 1.006 120.830 119.914 -0.150 0.000 3.216 202 V HA 0.601 4.720 4.120 -0.001 0.000 0.302 202 V C -0.493 175.537 176.094 -0.106 0.000 1.286 202 V CA -0.193 62.030 62.300 -0.127 0.000 1.048 202 V CB 2.143 33.882 31.823 -0.141 0.000 1.081 202 V HN 0.653 nan 8.190 nan 0.000 0.442 203 S N 2.863 118.525 115.700 -0.063 0.000 2.563 203 S HA 0.019 4.488 4.470 -0.001 0.000 0.284 203 S C 0.851 175.432 174.600 -0.031 0.000 1.331 203 S CA 0.887 59.078 58.200 -0.016 0.000 1.047 203 S CB 0.191 63.397 63.200 0.009 0.000 0.859 203 S HN 1.035 nan 8.310 nan 0.000 0.514 204 Y N 2.411 122.660 120.300 -0.085 0.000 2.151 204 Y HA -0.223 4.326 4.550 -0.002 0.000 0.284 204 Y C 1.842 177.698 175.900 -0.073 0.000 1.166 204 Y CA 2.525 60.574 58.100 -0.084 0.000 1.163 204 Y CB -0.457 38.037 38.460 0.057 0.000 0.974 204 Y HN 0.804 nan 8.280 nan 0.000 0.511 205 D N -0.131 120.350 120.400 0.135 0.000 2.097 205 D HA -0.194 4.445 4.640 -0.001 0.000 0.197 205 D C 2.003 178.261 176.300 -0.070 0.000 0.984 205 D CA 1.438 55.465 54.000 0.046 0.000 0.826 205 D CB -0.304 40.535 40.800 0.065 0.000 0.973 205 D HN 0.503 nan 8.370 nan 0.000 0.460 206 E N 0.773 120.934 120.200 -0.065 0.000 2.153 206 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 206 E C 1.911 178.434 176.600 -0.128 0.000 0.988 206 E CA 0.799 57.149 56.400 -0.084 0.000 0.811 206 E CB 0.172 29.831 29.700 -0.068 0.000 0.746 206 E HN -0.005 nan 8.360 nan 0.000 0.466 207 K N 0.405 120.696 120.400 -0.181 0.000 2.001 207 K HA -0.084 4.235 4.320 -0.001 0.000 0.208 207 K C 2.037 178.487 176.600 -0.250 0.000 1.048 207 K CA 1.259 57.412 56.287 -0.223 0.000 0.932 207 K CB -0.579 31.741 32.500 -0.301 0.000 0.715 207 K HN -0.055 nan 8.250 nan 0.000 0.437 208 V N 1.752 121.462 119.914 -0.339 0.000 2.392 208 V HA -0.246 3.873 4.120 -0.001 0.000 0.249 208 V C 2.501 178.451 176.094 -0.239 0.000 1.059 208 V CA 2.206 64.314 62.300 -0.320 0.000 1.051 208 V CB -0.583 31.030 31.823 -0.350 0.000 0.658 208 V HN 0.443 nan 8.190 nan 0.000 0.455 209 K N 0.364 120.653 120.400 -0.184 0.000 2.026 209 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 209 K C 2.347 178.861 176.600 -0.142 0.000 1.048 209 K CA 1.873 58.071 56.287 -0.148 0.000 0.929 209 K CB -0.239 32.200 32.500 -0.101 0.000 0.713 209 K HN 0.463 nan 8.250 nan 0.000 0.439 210 S N 1.206 116.829 115.700 -0.128 0.000 2.383 210 S HA -0.139 4.330 4.470 -0.001 0.000 0.229 210 S C 1.922 176.455 174.600 -0.111 0.000 1.030 210 S CA 1.452 59.590 58.200 -0.105 0.000 1.002 210 S CB -0.271 62.874 63.200 -0.091 0.000 0.829 210 S HN 0.290 nan 8.310 nan 0.000 0.467 211 I N 1.264 121.750 120.570 -0.141 0.000 2.163 211 I HA -0.193 3.976 4.170 -0.001 0.000 0.240 211 I C 2.381 178.393 176.117 -0.175 0.000 1.081 211 I CA 1.233 62.451 61.300 -0.137 0.000 1.353 211 I CB -0.265 37.642 38.000 -0.155 0.000 1.054 211 I HN 0.201 nan 8.210 nan 0.000 0.407 212 K N 0.476 120.714 120.400 -0.269 0.000 2.097 212 K HA -0.188 4.131 4.320 -0.001 0.000 0.206 212 K C 1.643 178.139 176.600 -0.173 0.000 1.049 212 K CA 1.586 57.651 56.287 -0.369 0.000 0.933 212 K CB -0.177 31.969 32.500 -0.591 0.000 0.717 212 K HN 0.245 nan 8.250 nan 0.000 0.442 213 D N -0.104 120.218 120.400 -0.131 0.000 2.149 213 D HA -0.080 4.559 4.640 -0.001 0.000 0.201 213 D C 1.766 178.017 176.300 -0.082 0.000 0.972 213 D CA 1.182 55.133 54.000 -0.081 0.000 0.835 213 D CB -0.229 40.528 40.800 -0.071 0.000 0.966 213 D HN 0.101 nan 8.370 nan 0.000 0.476 214 T N 0.261 114.762 114.554 -0.089 0.000 2.821 214 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 214 T C 1.949 176.563 174.700 -0.143 0.000 1.046 214 T CA 0.654 62.700 62.100 -0.091 0.000 1.139 214 T CB -0.104 68.728 68.868 -0.061 0.000 0.871 214 T HN 0.112 nan 8.240 nan 0.000 0.454 215 M N 0.826 120.360 119.600 -0.110 0.000 2.229 215 M HA -0.093 4.386 4.480 -0.001 0.000 0.264 215 M C 1.450 177.699 176.300 -0.085 0.000 1.063 215 M CA 1.331 56.575 55.300 -0.093 0.000 1.114 215 M CB -0.039 32.554 32.600 -0.012 0.000 1.387 215 M HN 0.022 nan 8.290 nan 0.000 0.420 216 D N 0.025 120.395 120.400 -0.051 0.000 2.149 216 D HA -0.161 4.479 4.640 -0.001 0.000 0.201 216 D C 1.843 178.071 176.300 -0.120 0.000 0.972 216 D CA 0.972 54.948 54.000 -0.040 0.000 0.835 216 D CB -0.207 40.593 40.800 -0.001 0.000 0.966 216 D HN 0.433 nan 8.370 nan 0.000 0.476 217 E N 0.108 120.208 120.200 -0.167 0.000 2.031 217 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 217 E C 2.061 178.420 176.600 -0.402 0.000 0.994 217 E CA 1.746 58.013 56.400 -0.220 0.000 0.800 217 E CB 0.001 29.591 29.700 -0.183 0.000 0.752 217 E HN 0.341 nan 8.360 nan 0.000 0.447 218 T N -0.884 113.280 114.554 -0.650 0.000 2.867 218 T HA -0.142 4.207 4.350 -0.001 0.000 0.268 218 T C 1.995 176.462 174.700 -0.388 0.000 1.057 218 T CA 1.201 62.779 62.100 -0.871 0.000 1.136 218 T CB -0.165 68.152 68.868 -0.918 0.000 0.874 218 T HN 0.067 nan 8.240 nan 0.000 0.466 219 M N 0.977 120.428 119.600 -0.249 0.000 2.117 219 M HA -0.049 4.430 4.480 -0.001 0.000 0.262 219 M C 1.967 178.195 176.300 -0.119 0.000 1.065 219 M CA 1.586 56.802 55.300 -0.141 0.000 1.114 219 M CB -0.170 32.373 32.600 -0.095 0.000 1.361 219 M HN 0.310 nan 8.290 nan 0.000 0.408 220 N N -0.503 118.120 118.700 -0.128 0.000 2.395 220 N HA -0.054 4.685 4.740 -0.001 0.000 0.175 220 N C 0.670 176.128 175.510 -0.087 0.000 1.029 220 N CA 0.673 53.668 53.050 -0.091 0.000 0.897 220 N CB -0.219 38.223 38.487 -0.075 0.000 0.991 220 N HN 0.476 nan 8.380 nan 0.000 0.441 221 N N 1.445 120.068 118.700 -0.129 0.000 2.378 221 N HA 0.017 4.756 4.740 -0.001 0.000 0.243 221 N C 1.036 176.510 175.510 -0.061 0.000 1.137 221 N CA -0.162 52.837 53.050 -0.084 0.000 0.862 221 N CB 0.306 38.745 38.487 -0.081 0.000 1.116 221 N HN 0.090 nan 8.380 nan 0.000 0.499 222 S N 0.604 116.263 115.700 -0.068 0.000 2.359 222 S HA -0.140 4.329 4.470 -0.001 0.000 0.223 222 S C 1.319 175.928 174.600 0.014 0.000 1.039 222 S CA 0.955 59.134 58.200 -0.036 0.000 1.042 222 S CB -0.185 62.995 63.200 -0.034 0.000 0.915 222 S HN 0.276 nan 8.310 nan 0.000 0.439 223 E N 1.683 121.893 120.200 0.016 0.000 2.511 223 E HA 0.111 4.460 4.350 -0.001 0.000 0.196 223 E C -0.121 176.506 176.600 0.045 0.000 1.066 223 E CA 0.196 56.615 56.400 0.032 0.000 0.871 223 E CB -0.654 29.060 29.700 0.023 0.000 0.863 223 E HN 0.592 nan 8.360 nan 0.000 0.520 224 D N 0.931 121.364 120.400 0.055 0.000 2.455 224 D HA -0.005 4.634 4.640 -0.001 0.000 0.234 224 D C 1.148 177.500 176.300 0.088 0.000 1.224 224 D CA -0.011 54.032 54.000 0.072 0.000 0.999 224 D CB -0.074 40.778 40.800 0.087 0.000 1.072 224 D HN 0.050 nan 8.370 nan 0.000 0.514 225 L N 2.071 123.336 121.223 0.069 0.000 2.265 225 L HA -0.122 4.217 4.340 -0.001 0.000 0.215 225 L C 1.099 178.001 176.870 0.054 0.000 1.117 225 L CA 0.617 55.499 54.840 0.069 0.000 0.782 225 L CB -0.372 41.726 42.059 0.066 0.000 0.914 225 L HN 0.274 nan 8.230 nan 0.000 0.441 226 N N -1.184 117.540 118.700 0.040 0.000 2.276 226 N HA 0.033 4.772 4.740 -0.001 0.000 0.212 226 N C -0.246 175.221 175.510 -0.072 0.000 1.127 226 N CA 0.172 53.219 53.050 -0.004 0.000 0.834 226 N CB 0.048 38.532 38.487 -0.005 0.000 1.014 226 N HN 0.412 nan 8.380 nan 0.000 0.491 227 H N 0.297 119.275 119.070 -0.153 0.000 2.547 227 H HA 0.315 4.870 4.556 -0.001 0.000 0.342 227 H C -0.817 174.246 175.328 -0.441 0.000 1.048 227 H CA -0.646 55.211 56.048 -0.318 0.000 1.204 227 H CB 1.038 30.608 29.762 -0.319 0.000 1.493 227 H HN -0.167 nan 8.280 nan 0.000 0.511 228 L N 5.729 126.624 121.223 -0.546 0.000 2.292 228 L HA 0.213 4.552 4.340 -0.001 0.000 0.284 228 L C -0.909 175.608 176.870 -0.587 0.000 1.065 228 L CA -0.158 54.290 54.840 -0.654 0.000 0.806 228 L CB 0.328 41.915 42.059 -0.787 0.000 1.175 228 L HN 0.794 nan 8.230 nan 0.000 0.431 229 Y N 4.090 124.141 120.300 -0.415 0.000 2.363 229 Y HA 0.444 4.993 4.550 -0.002 0.000 0.325 229 Y C 0.174 175.923 175.900 -0.252 0.000 0.984 229 Y CA -0.409 57.537 58.100 -0.257 0.000 1.248 229 Y CB 1.532 39.884 38.460 -0.181 0.000 1.116 229 Y HN 0.353 nan 8.280 nan 0.000 0.470 230 I N 3.768 124.311 120.570 -0.045 0.000 2.354 230 I HA 0.262 4.431 4.170 -0.001 0.000 0.286 230 I C -0.388 175.778 176.117 0.082 0.000 1.007 230 I CA -0.602 60.739 61.300 0.069 0.000 1.167 230 I CB 0.966 39.058 38.000 0.153 0.000 1.320 230 I HN 0.525 nan 8.210 nan 0.000 0.458 231 N N 7.030 125.768 118.700 0.063 0.000 2.546 231 N HA 0.318 5.057 4.740 -0.001 0.000 0.238 231 N C -1.156 174.385 175.510 0.052 0.000 0.984 231 N CA -0.429 52.662 53.050 0.070 0.000 0.935 231 N CB 0.624 39.129 38.487 0.029 0.000 1.122 231 N HN 0.234 nan 8.380 nan 0.000 0.510 232 F N 1.266 121.238 119.950 0.036 0.000 2.444 232 F HA 0.129 4.655 4.527 -0.002 0.000 0.360 232 F C 2.118 177.905 175.800 -0.022 0.000 1.106 232 F CA -0.244 57.774 58.000 0.029 0.000 1.170 232 F CB 1.060 40.086 39.000 0.043 0.000 1.113 232 F HN 0.406 nan 8.300 nan 0.000 0.521 233 T N -1.786 112.836 114.554 0.113 0.000 3.054 233 T HA -0.001 4.349 4.350 -0.001 0.000 0.259 233 T C 0.878 175.603 174.700 0.041 0.000 1.092 233 T CA 0.227 62.352 62.100 0.041 0.000 1.121 233 T CB -0.417 68.464 68.868 0.021 0.000 0.912 233 T HN 0.459 nan 8.240 nan 0.000 0.489 234 S N 1.590 117.332 115.700 0.071 0.000 2.552 234 S HA 0.410 4.879 4.470 -0.001 0.000 0.289 234 S C -0.371 174.228 174.600 -0.001 0.000 1.304 234 S CA -0.787 57.432 58.200 0.033 0.000 1.063 234 S CB 0.330 63.437 63.200 -0.155 0.000 0.848 234 S HN 0.542 nan 8.310 nan 0.000 0.499 235 L N 2.554 123.806 121.223 0.049 0.000 2.464 235 L HA 0.576 4.915 4.340 -0.001 0.000 0.266 235 L C -0.599 176.323 176.870 0.087 0.000 0.965 235 L CA -0.373 54.456 54.840 -0.018 0.000 0.833 235 L CB 2.205 44.125 42.059 -0.232 0.000 1.296 235 L HN 1.051 nan 8.230 nan 0.000 0.405 236 S N 2.202 117.980 115.700 0.130 0.000 2.536 236 S HA 0.903 5.372 4.470 -0.001 0.000 0.298 236 S C -0.771 173.937 174.600 0.180 0.000 1.083 236 S CA -0.529 57.812 58.200 0.235 0.000 0.995 236 S CB 2.194 65.577 63.200 0.305 0.000 1.058 236 S HN 0.568 nan 8.310 nan 0.000 0.488 237 S N -0.044 115.803 115.700 0.244 0.000 2.688 237 S HA 0.708 5.178 4.470 -0.001 0.000 0.275 237 S C 0.057 174.748 174.600 0.151 0.000 1.175 237 S CA -0.501 57.828 58.200 0.214 0.000 0.818 237 S CB 1.149 64.525 63.200 0.293 0.000 1.157 237 S HN 1.264 nan 8.310 nan 0.000 0.482 238 G N 1.186 110.060 108.800 0.124 0.000 2.576 238 G HA2 0.389 4.348 3.960 -0.001 0.000 0.291 238 G HA3 0.389 4.348 3.960 -0.001 0.000 0.291 238 G C 0.741 175.598 174.900 -0.072 0.000 0.782 238 G CA 0.237 45.364 45.100 0.045 0.000 1.886 238 G HN 0.768 nan 8.290 nan 0.000 0.493 239 G N 1.999 110.616 108.800 -0.304 0.000 2.519 239 G HA2 0.259 4.218 3.960 -0.001 0.000 0.161 239 G HA3 0.259 4.218 3.960 -0.001 0.000 0.161 239 G C 1.263 175.973 174.900 -0.316 0.000 1.671 239 G CA 1.508 46.403 45.100 -0.341 0.000 1.028 239 G HN 1.476 nan 8.290 nan 0.000 0.486 240 T N -2.728 111.583 114.554 -0.405 0.000 7.714 240 T HA -0.036 4.313 4.350 -0.001 0.000 0.312 240 T C 0.398 175.005 174.700 -0.154 0.000 1.937 240 T CA 1.532 63.491 62.100 -0.235 0.000 2.886 240 T CB -2.121 66.689 68.868 -0.097 0.000 2.426 240 T HN 2.253 nan 8.240 nan 0.000 1.226 241 A N -0.884 121.845 122.820 -0.152 0.000 2.503 241 A HA 0.495 4.814 4.320 -0.001 0.000 0.275 241 A C 0.164 177.730 177.584 -0.030 0.000 1.339 241 A CA 0.085 52.053 52.037 -0.115 0.000 0.984 241 A CB -0.870 18.094 19.000 -0.060 0.000 1.382 241 A HN 0.845 nan 8.150 nan 0.000 0.609 242 W N 0.311 121.468 121.300 -0.238 0.000 5.400 242 W HA -0.260 4.400 4.660 -0.001 0.000 0.357 242 W C 0.790 177.070 176.519 -0.398 0.000 1.291 242 W CA 1.001 58.108 57.345 -0.398 0.000 0.911 242 W CB -0.352 28.752 29.460 -0.592 0.000 2.382 242 W HN 0.738 nan 8.180 nan 0.000 1.557 243 N N 0.536 119.267 118.700 0.052 0.000 2.416 243 N HA 0.079 4.818 4.740 -0.001 0.000 0.267 243 N C 0.133 175.741 175.510 0.162 0.000 1.294 243 N CA 0.631 53.715 53.050 0.058 0.000 0.891 243 N CB 0.107 38.641 38.487 0.080 0.000 1.238 243 N HN 0.064 nan 8.380 nan 0.000 0.508 244 S N -1.071 114.742 115.700 0.188 0.000 2.652 244 S HA 0.483 4.953 4.470 -0.001 0.000 0.270 244 S C -1.707 173.152 174.600 0.431 0.000 1.243 244 S CA -0.965 57.385 58.200 0.250 0.000 0.999 244 S CB 1.806 65.138 63.200 0.220 0.000 0.973 244 S HN -0.075 nan 8.310 nan 0.000 0.544 245 P HA -0.039 nan 4.420 nan 0.000 0.222 245 P C 0.796 178.410 177.300 0.524 0.000 1.147 245 P CA 0.812 64.237 63.100 0.542 0.000 0.790 245 P CB -0.131 31.886 31.700 0.528 0.000 0.780 246 Y N -1.574 118.929 120.300 0.339 0.000 2.220 246 Y HA -0.204 4.345 4.550 -0.001 0.000 0.291 246 Y C 2.357 178.332 175.900 0.125 0.000 1.129 246 Y CA 1.356 59.492 58.100 0.059 0.000 1.161 246 Y CB -0.736 37.656 38.460 -0.113 0.000 0.997 246 Y HN -0.123 nan 8.280 nan 0.000 0.522 247 Y N -0.604 119.790 120.300 0.156 0.000 2.200 247 Y HA -0.280 4.269 4.550 -0.002 0.000 0.290 247 Y C 1.931 177.712 175.900 -0.198 0.000 1.137 247 Y CA 1.779 59.816 58.100 -0.106 0.000 1.163 247 Y CB -0.953 37.430 38.460 -0.130 0.000 0.988 247 Y HN 0.175 nan 8.280 nan 0.000 0.518 248 Y N -0.535 119.818 120.300 0.089 0.000 2.181 248 Y HA -0.156 4.393 4.550 -0.002 0.000 0.288 248 Y C 2.693 178.557 175.900 -0.059 0.000 1.146 248 Y CA 1.299 59.450 58.100 0.084 0.000 1.164 248 Y CB -1.247 37.331 38.460 0.195 0.000 0.982 248 Y HN 0.174 nan 8.280 nan 0.000 0.515 249 A N -0.099 122.753 122.820 0.053 0.000 1.940 249 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 249 A C 2.401 179.635 177.584 -0.584 0.000 1.176 249 A CA 2.114 54.108 52.037 -0.073 0.000 0.631 249 A CB -1.137 17.964 19.000 0.168 0.000 0.814 249 A HN 0.511 nan 8.150 nan 0.000 0.446 250 S N -1.698 113.364 115.700 -1.063 0.000 2.442 250 S HA -0.155 4.315 4.470 -0.001 0.000 0.236 250 S C 1.711 175.473 174.600 -1.397 0.000 1.007 250 S CA 1.440 58.411 58.200 -2.048 0.000 0.965 250 S CB -0.577 61.439 63.200 -1.973 0.000 0.773 250 S HN 0.590 nan 8.310 nan 0.000 0.504 251 Y N 1.178 121.083 120.300 -0.658 0.000 2.284 251 Y HA 0.406 4.955 4.550 -0.001 0.000 0.293 251 Y C 2.319 178.118 175.900 -0.168 0.000 1.140 251 Y CA -0.256 57.628 58.100 -0.360 0.000 1.153 251 Y CB -0.487 37.816 38.460 -0.261 0.000 1.114 251 Y HN 0.135 nan 8.280 nan 0.000 0.521 252 I N 0.206 120.823 120.570 0.078 0.000 2.208 252 I HA -0.339 3.830 4.170 -0.001 0.000 0.245 252 I C 1.793 177.883 176.117 -0.045 0.000 1.097 252 I CA 1.294 62.590 61.300 -0.006 0.000 1.363 252 I CB -0.445 37.523 38.000 -0.053 0.000 1.051 252 I HN 0.279 nan 8.210 nan 0.000 0.413 253 N N 1.061 119.711 118.700 -0.082 0.000 2.025 253 N HA -0.145 4.594 4.740 -0.001 0.000 0.194 253 N C -0.612 174.902 175.510 0.006 0.000 1.044 253 N CA 1.710 54.758 53.050 -0.003 0.000 0.851 253 N CB -1.859 36.693 38.487 0.109 0.000 1.036 253 N HN 0.240 nan 8.380 nan 0.000 0.422 254 P HA -0.085 nan 4.420 nan 0.000 0.217 254 P C 1.300 178.609 177.300 0.015 0.000 1.150 254 P CA 1.143 64.248 63.100 0.009 0.000 0.832 254 P CB 0.044 31.729 31.700 -0.025 0.000 0.787 255 E N 0.176 120.381 120.200 0.007 0.000 2.033 255 E HA -0.203 4.146 4.350 -0.001 0.000 0.199 255 E C 1.851 178.474 176.600 0.038 0.000 1.011 255 E CA 1.662 58.079 56.400 0.029 0.000 0.815 255 E CB -0.958 28.757 29.700 0.025 0.000 0.755 255 E HN -0.020 nan 8.360 nan 0.000 0.451 256 I N 0.962 121.537 120.570 0.007 0.000 2.315 256 I HA -0.129 4.040 4.170 -0.001 0.000 0.248 256 I C 2.462 178.624 176.117 0.075 0.000 1.117 256 I CA 1.310 62.623 61.300 0.023 0.000 1.404 256 I CB -1.817 36.169 38.000 -0.024 0.000 1.071 256 I HN 0.273 nan 8.210 nan 0.000 0.419 257 A N 1.025 123.868 122.820 0.038 0.000 1.908 257 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 257 A C 2.270 179.870 177.584 0.027 0.000 1.181 257 A CA 2.077 54.122 52.037 0.014 0.000 0.627 257 A CB -1.001 17.993 19.000 -0.009 0.000 0.818 257 A HN 0.536 nan 8.150 nan 0.000 0.445 258 N N -1.850 116.879 118.700 0.047 0.000 2.106 258 N HA -0.214 4.525 4.740 -0.001 0.000 0.188 258 N C 1.808 177.356 175.510 0.063 0.000 1.029 258 N CA 1.664 54.741 53.050 0.044 0.000 0.848 258 N CB -0.298 38.219 38.487 0.049 0.000 1.007 258 N HN 0.535 nan 8.380 nan 0.000 0.423 259 Y N 1.910 122.193 120.300 -0.028 0.000 2.151 259 Y HA -0.188 4.361 4.550 -0.002 0.000 0.284 259 Y C 2.205 178.082 175.900 -0.037 0.000 1.166 259 Y CA 1.595 59.676 58.100 -0.032 0.000 1.163 259 Y CB -0.246 38.193 38.460 -0.036 0.000 0.974 259 Y HN 0.103 nan 8.280 nan 0.000 0.511 260 I N -0.100 120.519 120.570 0.082 0.000 2.133 260 I HA -0.311 3.858 4.170 -0.001 0.000 0.238 260 I C 2.532 178.603 176.117 -0.076 0.000 1.074 260 I CA 1.752 63.046 61.300 -0.009 0.000 1.342 260 I CB -0.533 37.477 38.000 0.017 0.000 1.053 260 I HN 0.092 nan 8.210 nan 0.000 0.404 261 K N 0.596 120.966 120.400 -0.050 0.000 2.020 261 K HA -0.315 4.004 4.320 -0.001 0.000 0.212 261 K C 2.263 178.817 176.600 -0.077 0.000 1.050 261 K CA 1.940 58.195 56.287 -0.054 0.000 0.929 261 K CB -0.084 32.395 32.500 -0.035 0.000 0.714 261 K HN 0.076 nan 8.250 nan 0.000 0.443 262 Q N 0.852 120.595 119.800 -0.095 0.000 2.002 262 Q HA -0.133 4.206 4.340 -0.001 0.000 0.204 262 Q C 1.767 177.670 176.000 -0.161 0.000 0.988 262 Q CA 1.945 57.678 55.803 -0.118 0.000 0.843 262 Q CB 0.054 28.713 28.738 -0.131 0.000 0.908 262 Q HN 0.183 nan 8.270 nan 0.000 0.420 263 K N 0.254 120.501 120.400 -0.256 0.000 2.211 263 K HA -0.104 4.216 4.320 -0.001 0.000 0.203 263 K C 0.311 176.818 176.600 -0.155 0.000 1.050 263 K CA 0.775 56.908 56.287 -0.258 0.000 0.945 263 K CB -0.373 31.880 32.500 -0.412 0.000 0.732 263 K HN 0.398 nan 8.250 nan 0.000 0.451 264 N N 1.118 119.746 118.700 -0.120 0.000 2.642 264 N HA -0.110 4.629 4.740 -0.001 0.000 0.269 264 N C -2.872 172.596 175.510 -0.070 0.000 1.073 264 N CA 0.009 53.012 53.050 -0.078 0.000 0.748 264 N CB -0.554 37.895 38.487 -0.063 0.000 0.894 264 N HN 0.034 nan 8.380 nan 0.000 0.548 265 P HA 0.359 nan 4.420 nan 0.000 0.278 265 P C 0.202 177.482 177.300 -0.033 0.000 1.266 265 P CA -0.123 62.943 63.100 -0.057 0.000 0.807 265 P CB 0.806 32.472 31.700 -0.057 0.000 1.094 266 A N 0.702 123.505 122.820 -0.028 0.000 2.095 266 A HA 0.147 4.466 4.320 -0.001 0.000 0.212 266 A C 0.904 178.490 177.584 0.003 0.000 1.162 266 A CA 0.802 52.834 52.037 -0.008 0.000 0.753 266 A CB -0.314 18.681 19.000 -0.009 0.000 0.840 266 A HN 0.517 nan 8.150 nan 0.000 0.468 267 R N -0.851 119.641 120.500 -0.014 0.000 2.522 267 R HA 0.386 4.725 4.340 -0.001 0.000 0.273 267 R C -0.214 176.065 176.300 -0.035 0.000 1.133 267 R CA 0.148 56.245 56.100 -0.005 0.000 0.969 267 R CB 1.660 31.953 30.300 -0.012 0.000 1.235 267 R HN 0.150 nan 8.270 nan 0.000 0.433 268 V N 1.002 120.914 119.914 -0.004 0.000 3.635 268 V HA 0.642 4.761 4.120 -0.001 0.000 0.266 268 V C 0.885 176.983 176.094 0.006 0.000 1.316 268 V CA 0.671 62.964 62.300 -0.012 0.000 1.060 268 V CB -0.139 31.688 31.823 0.006 0.000 0.820 268 V HN 1.107 nan 8.190 nan 0.000 0.447 269 G N -0.015 108.828 108.800 0.070 0.000 2.587 269 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.212 269 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.212 269 G C -1.116 173.988 174.900 0.339 0.000 1.327 269 G CA -0.212 44.975 45.100 0.145 0.000 0.898 269 G HN 0.470 nan 8.290 nan 0.000 0.551 270 W N 0.922 122.246 121.300 0.040 0.000 2.317 270 W HA 0.560 5.219 4.660 -0.001 0.000 0.327 270 W C 0.274 176.756 176.519 -0.061 0.000 1.036 270 W CA -1.165 56.185 57.345 0.009 0.000 1.419 270 W CB 0.738 30.207 29.460 0.015 0.000 1.253 270 W HN 0.442 nan 8.180 nan 0.000 0.392 271 V N 6.720 126.700 119.914 0.110 0.000 2.353 271 V HA 0.193 4.312 4.120 -0.001 0.000 0.264 271 V C 0.280 176.333 176.094 -0.068 0.000 1.049 271 V CA -0.662 61.642 62.300 0.007 0.000 0.896 271 V CB 0.295 32.125 31.823 0.012 0.000 1.025 271 V HN 0.086 nan 8.190 nan 0.000 0.475 272 I N 6.142 126.602 120.570 -0.183 0.000 2.301 272 I HA 0.390 4.559 4.170 -0.001 0.000 0.292 272 I C 0.346 176.424 176.117 -0.065 0.000 1.046 272 I CA -0.252 60.904 61.300 -0.240 0.000 1.282 272 I CB 0.767 38.356 38.000 -0.685 0.000 1.409 272 I HN 0.817 nan 8.210 nan 0.000 0.484 273 Q N 5.032 124.844 119.800 0.021 0.000 2.359 273 Q HA 0.588 4.927 4.340 -0.001 0.000 0.275 273 Q C -0.868 175.237 176.000 0.175 0.000 1.082 273 Q CA -0.988 54.880 55.803 0.108 0.000 0.849 273 Q CB 1.828 30.640 28.738 0.122 0.000 1.377 273 Q HN 0.373 nan 8.270 nan 0.000 0.452 274 N N -0.199 118.641 118.700 0.234 0.000 2.476 274 N HA 0.257 4.996 4.740 -0.001 0.000 0.275 274 N C -1.241 174.456 175.510 0.312 0.000 1.190 274 N CA -0.413 52.795 53.050 0.264 0.000 0.977 274 N CB 0.179 38.890 38.487 0.373 0.000 1.200 274 N HN 0.630 nan 8.380 nan 0.000 0.515 275 Y N -0.622 119.830 120.300 0.254 0.000 2.984 275 Y HA -0.230 4.319 4.550 -0.002 0.000 0.193 275 Y C 0.576 176.619 175.900 0.239 0.000 1.413 275 Y CA 0.208 58.464 58.100 0.259 0.000 0.832 275 Y CB -1.105 37.568 38.460 0.354 0.000 1.314 275 Y HN 0.401 nan 8.280 nan 0.000 0.386 276 I N 3.119 123.831 120.570 0.238 0.000 2.396 276 I HA 0.233 4.402 4.170 -0.001 0.000 0.289 276 I C 0.289 176.544 176.117 0.230 0.000 1.056 276 I CA 0.028 61.429 61.300 0.169 0.000 1.365 276 I CB 0.209 38.182 38.000 -0.045 0.000 1.407 276 I HN 0.689 nan 8.210 nan 0.000 0.509 277 N N 4.539 123.391 118.700 0.252 0.000 3.588 277 N HA 0.282 5.021 4.740 -0.001 0.000 0.340 277 N C -1.169 174.522 175.510 0.302 0.000 1.609 277 N CA -0.706 52.501 53.050 0.261 0.000 0.811 277 N CB 0.598 39.215 38.487 0.217 0.000 2.184 277 N HN 0.441 nan 8.380 nan 0.000 0.577 278 E N -1.255 119.059 120.200 0.190 0.000 2.887 278 E HA 0.276 4.626 4.350 -0.001 0.000 0.206 278 E C -0.166 176.437 176.600 0.005 0.000 0.983 278 E CA -0.088 56.432 56.400 0.201 0.000 1.141 278 E CB 0.532 30.403 29.700 0.286 0.000 1.061 278 E HN 0.405 nan 8.360 nan 0.000 0.468 279 K N 0.014 120.255 120.400 -0.265 0.000 2.168 279 K HA 0.073 4.392 4.320 -0.001 0.000 0.201 279 K C 0.386 176.842 176.600 -0.240 0.000 1.049 279 K CA 0.495 56.515 56.287 -0.445 0.000 0.974 279 K CB 0.290 32.199 32.500 -0.984 0.000 0.792 279 K HN 0.067 nan 8.250 nan 0.000 0.463 280 W N 1.926 123.266 121.300 0.066 0.000 2.170 280 W HA 0.033 4.692 4.660 -0.001 0.000 0.336 280 W C 1.491 178.015 176.519 0.008 0.000 1.283 280 W CA -1.032 56.315 57.345 0.004 0.000 1.224 280 W CB 0.546 29.996 29.460 -0.016 0.000 1.132 280 W HN 0.001 nan 8.180 nan 0.000 0.571 281 S N 2.607 118.464 115.700 0.262 0.000 2.404 281 S HA -0.238 4.231 4.470 -0.001 0.000 0.230 281 S C -0.418 174.232 174.600 0.083 0.000 1.046 281 S CA 1.662 59.942 58.200 0.133 0.000 1.135 281 S CB -1.638 61.617 63.200 0.091 0.000 1.056 281 S HN 0.517 nan 8.310 nan 0.000 0.426 282 P HA 0.307 nan 4.420 nan 0.000 0.226 282 P C -0.395 176.872 177.300 -0.055 0.000 1.161 282 P CA 0.233 63.339 63.100 0.010 0.000 0.804 282 P CB 0.040 31.744 31.700 0.007 0.000 0.829 283 L N -1.159 120.021 121.223 -0.072 0.000 2.586 283 L HA -0.143 4.197 4.340 -0.001 0.000 0.690 283 L C 1.168 177.787 176.870 -0.418 0.000 1.053 283 L CA -0.400 54.249 54.840 -0.317 0.000 1.383 283 L CB -1.519 40.238 42.059 -0.504 0.000 2.057 283 L HN 0.018 nan 8.230 nan 0.000 0.951 284 L N 2.627 123.724 121.223 -0.211 0.000 1.963 284 L HA -0.292 4.047 4.340 -0.001 0.000 0.220 284 L C 2.451 179.208 176.870 -0.189 0.000 1.076 284 L CA 3.062 57.836 54.840 -0.110 0.000 0.772 284 L CB -0.289 41.801 42.059 0.052 0.000 0.892 284 L HN 0.841 nan 8.230 nan 0.000 0.435 285 Y N -1.005 119.197 120.300 -0.164 0.000 2.241 285 Y HA -0.324 4.226 4.550 -0.001 0.000 0.286 285 Y C 2.507 178.166 175.900 -0.401 0.000 1.166 285 Y CA 1.545 59.471 58.100 -0.290 0.000 1.203 285 Y CB -1.151 37.101 38.460 -0.346 0.000 0.977 285 Y HN 0.322 nan 8.280 nan 0.000 0.529 286 Q N 0.423 119.809 119.800 -0.690 0.000 2.083 286 Q HA -0.167 4.172 4.340 -0.001 0.000 0.198 286 Q C 1.868 177.715 176.000 -0.256 0.000 0.969 286 Q CA 1.568 57.096 55.803 -0.458 0.000 0.838 286 Q CB 0.054 28.565 28.738 -0.379 0.000 0.900 286 Q HN 0.494 nan 8.270 nan 0.000 0.436 287 E N -0.060 120.007 120.200 -0.222 0.000 2.106 287 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 287 E C 2.150 178.672 176.600 -0.129 0.000 0.984 287 E CA 0.907 57.227 56.400 -0.134 0.000 0.806 287 E CB -0.226 29.418 29.700 -0.095 0.000 0.750 287 E HN 0.241 nan 8.360 nan 0.000 0.458 288 V N 1.570 121.392 119.914 -0.154 0.000 2.343 288 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 288 V C 2.396 178.358 176.094 -0.219 0.000 1.051 288 V CA 1.424 63.641 62.300 -0.139 0.000 1.036 288 V CB -0.446 31.306 31.823 -0.119 0.000 0.654 288 V HN 0.182 nan 8.190 nan 0.000 0.451 289 I N -0.588 119.753 120.570 -0.381 0.000 2.252 289 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 289 I C 2.707 178.670 176.117 -0.257 0.000 1.102 289 I CA 1.426 62.372 61.300 -0.591 0.000 1.385 289 I CB -0.426 37.062 38.000 -0.853 0.000 1.064 289 I HN 0.170 nan 8.210 nan 0.000 0.414 290 R N 0.801 121.207 120.500 -0.156 0.000 2.152 290 R HA -0.094 4.245 4.340 -0.001 0.000 0.232 290 R C 2.123 178.406 176.300 -0.029 0.000 1.117 290 R CA 1.168 57.234 56.100 -0.057 0.000 0.981 290 R CB -0.345 29.930 30.300 -0.043 0.000 0.870 290 R HN 0.341 nan 8.270 nan 0.000 0.451 291 A N 0.991 123.785 122.820 -0.043 0.000 2.248 291 A HA -0.051 4.268 4.320 -0.001 0.000 0.210 291 A C 1.085 178.685 177.584 0.027 0.000 1.174 291 A CA 0.722 52.752 52.037 -0.012 0.000 0.750 291 A CB -0.175 18.815 19.000 -0.017 0.000 0.780 291 A HN 0.252 nan 8.150 nan 0.000 0.478 292 N N 0.247 118.975 118.700 0.046 0.000 2.280 292 N HA -0.038 4.701 4.740 -0.001 0.000 0.192 292 N C 1.376 176.947 175.510 0.102 0.000 1.109 292 N CA 0.728 53.845 53.050 0.111 0.000 0.855 292 N CB 0.146 38.757 38.487 0.207 0.000 0.974 292 N HN 0.817 nan 8.380 nan 0.000 0.482 293 K N 0.190 120.630 120.400 0.067 0.000 2.211 293 K HA -0.055 4.264 4.320 -0.001 0.000 0.204 293 K C 1.902 178.534 176.600 0.054 0.000 1.047 293 K CA 1.210 57.532 56.287 0.059 0.000 0.935 293 K CB -0.129 32.393 32.500 0.037 0.000 0.728 293 K HN -0.134 nan 8.250 nan 0.000 0.452 294 S N 1.327 117.057 115.700 0.050 0.000 2.368 294 S HA -0.053 4.416 4.470 -0.001 0.000 0.225 294 S C 1.842 176.475 174.600 0.056 0.000 1.030 294 S CA 0.821 59.048 58.200 0.044 0.000 0.999 294 S CB -0.297 62.927 63.200 0.039 0.000 0.844 294 S HN 0.420 nan 8.310 nan 0.000 0.459 295 L N 0.761 122.029 121.223 0.076 0.000 2.551 295 L HA 0.224 4.563 4.340 -0.001 0.000 0.228 295 L C 0.667 177.583 176.870 0.076 0.000 1.153 295 L CA 0.232 55.121 54.840 0.083 0.000 0.851 295 L CB -0.313 41.812 42.059 0.111 0.000 0.959 295 L HN 0.343 nan 8.230 nan 0.000 0.451 296 I N 0.000 120.613 120.570 0.071 0.000 2.984 296 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 296 I CA 0.000 61.338 61.300 0.064 0.000 1.566 296 I CB 0.000 38.044 38.000 0.074 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494