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 3bur_1_B DATA FIRST_RESID 2 DATA SEQUENCE DLSAASHRIP LSDGNSIPII GLGTYSEPKS TPKGACATSV KVAIDTGYRH DATA SEQUENCE IDGAYIYQNE HEVGEAIREK IAEGKVRRED IFYCGKLWAT NHVPEMVRPT DATA SEQUENCE LERTLRVLQL DYVDLYIIEV PMAFKPGDEI YPRDENGKWL YHKSNLCATW DATA SEQUENCE EAMEACKDAG LVKSLGVSNF NRRQLELILN KPGLKHKPVS NQVECHPYFT DATA SEQUENCE QPKLLKFCQQ HDIVITAYSP LGTSRNPIWV NVSSPPLLKD ALLNSLGKRY DATA SEQUENCE NKTAAQIVLR FNIQRGVVVI PKSFNLERIK ENFQIFDFSL TEEEMKDIEA DATA SEQUENCE LNKNVRFVEL LMWRDHPEYP FHDEY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.280 176.300 -0.033 0.000 2.045 2 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 2 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 3 L N 2.627 123.840 121.223 -0.017 0.000 2.282 3 L HA 0.704 5.041 4.340 -0.006 0.000 0.288 3 L C 0.160 176.952 176.870 -0.129 0.000 1.033 3 L CA -0.511 54.312 54.840 -0.029 0.000 0.807 3 L CB 1.567 43.700 42.059 0.123 0.000 1.209 3 L HN 0.560 nan 8.230 nan 0.000 0.423 4 S N 1.516 117.012 115.700 -0.341 0.000 2.634 4 S HA 0.672 5.139 4.470 -0.006 0.000 0.296 4 S C 0.744 174.840 174.600 -0.841 0.000 1.104 4 S CA -0.167 57.782 58.200 -0.417 0.000 0.920 4 S CB 1.884 64.977 63.200 -0.178 0.000 1.111 4 S HN 0.622 nan 8.310 nan 0.000 0.493 5 A N 1.266 123.722 122.820 -0.607 0.000 1.940 5 A HA 0.142 4.459 4.320 -0.006 0.000 0.219 5 A C 2.202 179.785 177.584 -0.002 0.000 1.176 5 A CA 2.006 53.822 52.037 -0.368 0.000 0.631 5 A CB -1.516 17.536 19.000 0.086 0.000 0.814 5 A HN 1.476 nan 8.150 nan 0.000 0.446 6 A N -1.839 120.951 122.820 -0.049 0.000 2.072 6 A HA 0.335 4.652 4.320 -0.006 0.000 0.216 6 A C 1.271 178.781 177.584 -0.122 0.000 1.156 6 A CA 1.249 53.270 52.037 -0.027 0.000 0.701 6 A CB -0.169 18.818 19.000 -0.021 0.000 0.816 6 A HN 0.740 nan 8.150 nan 0.000 0.458 7 S N 0.355 115.944 115.700 -0.184 0.000 2.673 7 S HA 0.435 4.902 4.470 -0.006 0.000 0.256 7 S C -0.440 174.022 174.600 -0.230 0.000 1.141 7 S CA -0.563 57.505 58.200 -0.220 0.000 1.109 7 S CB 0.082 63.203 63.200 -0.131 0.000 1.101 7 S HN 0.566 nan 8.310 nan 0.000 0.471 8 H N 2.695 121.648 119.070 -0.196 0.000 2.885 8 H HA 0.409 4.961 4.556 -0.006 0.000 0.237 8 H C -0.254 175.030 175.328 -0.073 0.000 1.229 8 H CA -0.699 55.235 56.048 -0.189 0.000 0.947 8 H CB -0.192 29.370 29.762 -0.333 0.000 2.223 8 H HN 0.367 nan 8.280 nan 0.000 0.628 9 R N 1.816 122.247 120.500 -0.115 0.000 2.441 9 R HA 0.498 4.834 4.340 -0.006 0.000 0.284 9 R C 0.308 176.582 176.300 -0.043 0.000 1.070 9 R CA -0.457 55.597 56.100 -0.077 0.000 1.047 9 R CB 1.576 31.816 30.300 -0.100 0.000 1.016 9 R HN 0.394 nan 8.270 nan 0.000 0.477 10 I N -0.539 120.005 120.570 -0.044 0.000 2.693 10 I HA 0.590 4.757 4.170 -0.006 0.000 0.303 10 I C -2.452 173.641 176.117 -0.039 0.000 1.025 10 I CA -3.254 58.026 61.300 -0.034 0.000 1.086 10 I CB 2.200 40.185 38.000 -0.024 0.000 1.268 10 I HN 0.364 nan 8.210 nan 0.000 0.440 11 P HA 0.262 nan 4.420 nan 0.000 0.271 11 P C -0.952 176.344 177.300 -0.006 0.000 1.216 11 P CA -0.005 63.086 63.100 -0.014 0.000 0.776 11 P CB 1.113 32.806 31.700 -0.011 0.000 0.881 12 L N 1.893 123.123 121.223 0.011 0.000 2.344 12 L HA 0.224 4.561 4.340 -0.006 0.000 0.272 12 L C 1.956 178.846 176.870 0.033 0.000 1.035 12 L CA -0.430 54.428 54.840 0.030 0.000 0.807 12 L CB 1.275 43.371 42.059 0.062 0.000 1.237 12 L HN 0.382 nan 8.230 nan 0.000 0.442 13 S N -0.962 114.760 115.700 0.037 0.000 2.469 13 S HA -0.152 4.315 4.470 -0.006 0.000 0.238 13 S C 0.950 175.578 174.600 0.047 0.000 0.998 13 S CA 1.014 59.234 58.200 0.035 0.000 0.957 13 S CB -0.389 62.832 63.200 0.036 0.000 0.764 13 S HN 0.823 nan 8.310 nan 0.000 0.514 14 D N -0.050 120.385 120.400 0.059 0.000 2.328 14 D HA 0.274 4.911 4.640 -0.006 0.000 0.221 14 D C 1.390 177.717 176.300 0.044 0.000 1.072 14 D CA 0.507 54.545 54.000 0.064 0.000 0.850 14 D CB -0.490 40.353 40.800 0.073 0.000 0.922 14 D HN 0.550 nan 8.370 nan 0.000 0.516 15 G N 0.018 108.839 108.800 0.035 0.000 2.195 15 G HA2 -0.312 3.645 3.960 -0.006 0.000 0.246 15 G HA3 -0.312 3.645 3.960 -0.006 0.000 0.246 15 G C 0.371 175.287 174.900 0.027 0.000 0.984 15 G CA 0.094 45.209 45.100 0.024 0.000 0.633 15 G HN 0.578 nan 8.290 nan 0.000 0.525 16 N N 0.903 119.628 118.700 0.042 0.000 2.327 16 N HA 0.675 5.412 4.740 -0.006 0.000 0.257 16 N C 0.535 176.081 175.510 0.059 0.000 1.281 16 N CA 0.594 53.683 53.050 0.065 0.000 0.942 16 N CB 1.142 39.692 38.487 0.105 0.000 1.199 16 N HN 0.906 nan 8.380 nan 0.000 0.532 17 S N -0.612 115.132 115.700 0.074 0.000 2.618 17 S HA 0.664 5.130 4.470 -0.006 0.000 0.277 17 S C -0.829 173.723 174.600 -0.079 0.000 1.138 17 S CA -0.899 57.304 58.200 0.004 0.000 0.844 17 S CB 1.165 64.356 63.200 -0.015 0.000 1.127 17 S HN 0.535 nan 8.310 nan 0.000 0.474 18 I N 1.102 121.525 120.570 -0.244 0.000 2.533 18 I HA 0.525 4.691 4.170 -0.006 0.000 0.290 18 I C -2.986 172.915 176.117 -0.359 0.000 1.056 18 I CA -2.742 58.160 61.300 -0.663 0.000 1.057 18 I CB 2.552 40.097 38.000 -0.758 0.000 1.240 18 I HN 0.438 nan 8.210 nan 0.000 0.423 19 P HA 0.167 nan 4.420 nan 0.000 0.267 19 P C 0.502 177.937 177.300 0.225 0.000 1.205 19 P CA 0.192 63.335 63.100 0.071 0.000 0.765 19 P CB 0.788 32.612 31.700 0.207 0.000 0.828 20 I N 3.340 124.089 120.570 0.298 0.000 3.111 20 I HA 0.033 4.199 4.170 -0.006 0.000 0.272 20 I C 0.714 176.929 176.117 0.164 0.000 1.268 20 I CA 0.530 61.939 61.300 0.182 0.000 1.467 20 I CB 0.125 38.207 38.000 0.136 0.000 1.087 20 I HN 0.274 nan 8.210 nan 0.000 0.467 21 I N 0.070 120.766 120.570 0.211 0.000 2.569 21 I HA 0.616 4.783 4.170 -0.006 0.000 0.296 21 I C -0.038 176.219 176.117 0.232 0.000 1.028 21 I CA -0.499 60.878 61.300 0.128 0.000 1.082 21 I CB 1.495 39.476 38.000 -0.031 0.000 1.264 21 I HN -0.060 nan 8.210 nan 0.000 0.429 22 G N 6.024 114.865 108.800 0.069 0.000 2.658 22 G HA2 0.535 4.491 3.960 -0.006 0.000 0.292 22 G HA3 0.535 4.491 3.960 -0.006 0.000 0.292 22 G C -1.983 173.035 174.900 0.197 0.000 1.320 22 G CA -0.785 44.290 45.100 -0.042 0.000 0.933 22 G HN 0.555 nan 8.290 nan 0.000 0.476 23 L N 1.653 122.968 121.223 0.153 0.000 2.260 23 L HA 0.658 4.995 4.340 -0.006 0.000 0.289 23 L C 0.895 177.804 176.870 0.065 0.000 1.057 23 L CA -0.174 54.679 54.840 0.022 0.000 0.811 23 L CB 0.577 42.511 42.059 -0.208 0.000 1.184 23 L HN 0.619 nan 8.230 nan 0.000 0.429 24 G N 2.197 111.043 108.800 0.076 0.000 2.503 24 G HA2 0.413 4.369 3.960 -0.006 0.000 0.257 24 G HA3 0.413 4.369 3.960 -0.006 0.000 0.257 24 G C 0.370 175.342 174.900 0.119 0.000 1.214 24 G CA 0.286 45.444 45.100 0.097 0.000 0.839 24 G HN 0.786 nan 8.290 nan 0.000 0.559 25 T N -1.836 112.822 114.554 0.172 0.000 3.275 25 T HA 0.155 4.502 4.350 -0.006 0.000 0.298 25 T C 0.014 174.738 174.700 0.040 0.000 0.988 25 T CA -0.473 61.764 62.100 0.228 0.000 0.936 25 T CB -0.486 68.601 68.868 0.364 0.000 1.159 25 T HN 0.433 nan 8.240 nan 0.000 0.519 26 Y N 2.409 122.482 120.300 -0.379 0.000 2.511 26 Y HA 0.519 5.065 4.550 -0.006 0.000 0.332 26 Y C 0.049 175.653 175.900 -0.494 0.000 1.177 26 Y CA 0.126 57.793 58.100 -0.722 0.000 1.422 26 Y CB 0.615 38.472 38.460 -1.005 0.000 1.271 26 Y HN 0.278 nan 8.280 nan 0.000 0.550 27 S N 4.666 119.610 115.700 -1.260 0.000 2.543 27 S HA 0.171 4.638 4.470 -0.006 0.000 0.271 27 S C -1.421 172.586 174.600 -0.989 0.000 1.148 27 S CA -0.983 56.644 58.200 -0.955 0.000 0.914 27 S CB 0.852 63.698 63.200 -0.590 0.000 1.096 27 S HN 0.803 nan 8.310 nan 0.000 0.471 28 E N 4.630 124.480 120.200 -0.583 0.000 2.491 28 E HA 0.105 4.452 4.350 -0.006 0.000 0.250 28 E C -1.770 174.736 176.600 -0.156 0.000 1.061 28 E CA -1.246 54.999 56.400 -0.258 0.000 0.942 28 E CB 0.614 30.299 29.700 -0.024 0.000 0.957 28 E HN 0.257 nan 8.360 nan 0.000 0.480 29 P HA -0.212 nan 4.420 nan 0.000 0.214 29 P C 0.783 178.083 177.300 0.000 0.000 1.163 29 P CA 1.085 64.160 63.100 -0.040 0.000 0.889 29 P CB 0.224 31.934 31.700 0.017 0.000 0.790 30 K N -0.446 119.971 120.400 0.027 0.000 2.362 30 K HA -0.015 4.301 4.320 -0.006 0.000 0.200 30 K C 2.011 178.623 176.600 0.020 0.000 1.046 30 K CA 1.216 57.522 56.287 0.033 0.000 0.952 30 K CB -0.861 31.669 32.500 0.049 0.000 0.753 30 K HN 0.168 nan 8.250 nan 0.000 0.466 31 S N -0.949 114.756 115.700 0.008 0.000 2.512 31 S HA 0.068 4.535 4.470 -0.006 0.000 0.216 31 S C 0.342 174.942 174.600 0.001 0.000 1.006 31 S CA -0.303 57.900 58.200 0.004 0.000 0.915 31 S CB 0.355 63.556 63.200 0.002 0.000 0.824 31 S HN 0.029 nan 8.310 nan 0.000 0.497 32 T N 5.278 119.830 114.554 -0.003 0.000 2.767 32 T HA 0.516 4.863 4.350 -0.006 0.000 0.284 32 T C -2.774 171.942 174.700 0.027 0.000 0.973 32 T CA -1.206 60.905 62.100 0.019 0.000 0.996 32 T CB 1.456 70.337 68.868 0.022 0.000 0.927 32 T HN 0.288 nan 8.240 nan 0.000 0.456 33 P HA 0.192 nan 4.420 nan 0.000 0.268 33 P C -0.346 176.957 177.300 0.006 0.000 1.205 33 P CA -0.627 62.482 63.100 0.014 0.000 0.771 33 P CB 0.538 32.243 31.700 0.008 0.000 0.858 34 K N 1.660 122.063 120.400 0.006 0.000 2.511 34 K HA 0.227 4.544 4.320 -0.006 0.000 0.280 34 K C 1.636 178.220 176.600 -0.027 0.000 1.008 34 K CA 1.270 57.559 56.287 0.003 0.000 1.050 34 K CB -1.022 31.489 32.500 0.018 0.000 0.889 34 K HN 0.861 nan 8.250 nan 0.000 0.484 35 G N 1.191 109.957 108.800 -0.057 0.000 2.241 35 G HA2 -0.350 3.607 3.960 -0.006 0.000 0.244 35 G HA3 -0.350 3.607 3.960 -0.006 0.000 0.244 35 G C 1.150 175.947 174.900 -0.172 0.000 0.998 35 G CA 0.805 45.848 45.100 -0.096 0.000 0.621 35 G HN 0.662 nan 8.290 nan 0.000 0.519 36 A N -0.155 122.555 122.820 -0.183 0.000 1.902 36 A HA 0.058 4.375 4.320 -0.006 0.000 0.217 36 A C 2.733 179.871 177.584 -0.744 0.000 1.181 36 A CA 2.664 54.519 52.037 -0.304 0.000 0.623 36 A CB -1.216 17.714 19.000 -0.117 0.000 0.818 36 A HN 1.559 nan 8.150 nan 0.000 0.443 37 C N -0.678 118.159 119.300 -0.771 0.000 2.432 37 C HA 0.079 4.536 4.460 -0.006 0.000 0.277 37 C C 3.159 177.813 174.990 -0.559 0.000 1.249 37 C CA 1.326 59.756 59.018 -0.981 0.000 1.725 37 C CB -1.337 26.182 27.740 -0.368 0.000 2.028 37 C HN 0.678 nan 8.230 nan 0.000 0.477 38 A N -0.287 122.323 122.820 -0.349 0.000 1.902 38 A HA -0.133 4.184 4.320 -0.006 0.000 0.217 38 A C 2.304 179.755 177.584 -0.221 0.000 1.181 38 A CA 2.613 54.509 52.037 -0.234 0.000 0.623 38 A CB -1.377 17.526 19.000 -0.163 0.000 0.818 38 A HN 0.637 nan 8.150 nan 0.000 0.443 39 T N 0.052 114.463 114.554 -0.238 0.000 2.746 39 T HA -0.115 4.231 4.350 -0.006 0.000 0.267 39 T C 2.257 176.832 174.700 -0.209 0.000 1.039 39 T CA 1.744 63.730 62.100 -0.189 0.000 1.142 39 T CB -0.302 68.464 68.868 -0.169 0.000 0.866 39 T HN 0.488 nan 8.240 nan 0.000 0.444 40 S N 0.750 116.251 115.700 -0.331 0.000 2.368 40 S HA -0.067 4.400 4.470 -0.006 0.000 0.224 40 S C 2.331 176.801 174.600 -0.218 0.000 1.029 40 S CA 0.759 58.786 58.200 -0.288 0.000 0.988 40 S CB -0.444 62.477 63.200 -0.465 0.000 0.838 40 S HN 0.282 nan 8.310 nan 0.000 0.462 41 V N 2.105 121.887 119.914 -0.221 0.000 2.343 41 V HA -0.202 3.914 4.120 -0.006 0.000 0.247 41 V C 2.267 178.292 176.094 -0.116 0.000 1.051 41 V CA 1.619 63.833 62.300 -0.143 0.000 1.036 41 V CB -0.569 31.193 31.823 -0.102 0.000 0.654 41 V HN 0.430 nan 8.190 nan 0.000 0.451 42 K N -0.232 120.100 120.400 -0.114 0.000 2.026 42 K HA -0.134 4.183 4.320 -0.006 0.000 0.208 42 K C 2.099 178.657 176.600 -0.071 0.000 1.048 42 K CA 1.458 57.698 56.287 -0.079 0.000 0.929 42 K CB -0.470 31.985 32.500 -0.075 0.000 0.713 42 K HN 0.333 nan 8.250 nan 0.000 0.439 43 V N 1.589 121.452 119.914 -0.085 0.000 2.332 43 V HA -0.299 3.818 4.120 -0.006 0.000 0.248 43 V C 2.400 178.455 176.094 -0.065 0.000 1.055 43 V CA 2.106 64.367 62.300 -0.064 0.000 1.038 43 V CB -0.783 31.003 31.823 -0.062 0.000 0.651 43 V HN 0.382 nan 8.190 nan 0.000 0.450 44 A N -0.197 122.540 122.820 -0.140 0.000 1.883 44 A HA -0.195 4.122 4.320 -0.006 0.000 0.217 44 A C 2.191 179.770 177.584 -0.008 0.000 1.186 44 A CA 2.087 53.991 52.037 -0.222 0.000 0.624 44 A CB -0.547 18.099 19.000 -0.589 0.000 0.822 44 A HN 0.514 nan 8.150 nan 0.000 0.444 45 I N -0.349 120.210 120.570 -0.017 0.000 2.252 45 I HA -0.205 3.961 4.170 -0.006 0.000 0.245 45 I C 1.786 177.905 176.117 0.003 0.000 1.102 45 I CA 1.306 62.623 61.300 0.028 0.000 1.385 45 I CB -0.403 37.610 38.000 0.021 0.000 1.064 45 I HN 0.222 nan 8.210 nan 0.000 0.414 46 D N 0.407 120.799 120.400 -0.013 0.000 2.149 46 D HA -0.156 4.480 4.640 -0.006 0.000 0.198 46 D C 2.161 178.443 176.300 -0.030 0.000 0.990 46 D CA 1.458 55.449 54.000 -0.014 0.000 0.839 46 D CB -0.246 40.547 40.800 -0.013 0.000 0.948 46 D HN 0.250 nan 8.370 nan 0.000 0.460 47 T N -1.418 113.106 114.554 -0.051 0.000 2.951 47 T HA 0.176 4.522 4.350 -0.006 0.000 0.268 47 T C 1.516 175.987 174.700 -0.382 0.000 1.073 47 T CA 1.307 63.333 62.100 -0.124 0.000 1.134 47 T CB 0.312 69.151 68.868 -0.048 0.000 0.884 47 T HN 0.356 nan 8.240 nan 0.000 0.479 48 G N -0.374 108.207 108.800 -0.365 0.000 2.273 48 G HA2 -0.138 3.819 3.960 -0.006 0.000 0.162 48 G HA3 -0.138 3.819 3.960 -0.006 0.000 0.162 48 G C -0.134 174.604 174.900 -0.270 0.000 1.006 48 G CA -0.780 44.104 45.100 -0.360 0.000 0.704 48 G HN 0.418 nan 8.290 nan 0.000 0.487 49 Y N 0.959 121.008 120.300 -0.420 0.000 2.578 49 Y HA 0.522 5.069 4.550 -0.005 0.000 0.339 49 Y C 1.714 177.696 175.900 0.136 0.000 1.231 49 Y CA 0.122 58.242 58.100 0.032 0.000 1.461 49 Y CB 0.598 39.087 38.460 0.049 0.000 1.323 49 Y HN -0.003 nan 8.280 nan 0.000 0.590 50 R N 0.957 121.708 120.500 0.419 0.000 2.549 50 R HA 0.087 4.424 4.340 -0.006 0.000 0.361 50 R C -0.789 175.758 176.300 0.411 0.000 0.969 50 R CA -0.124 56.164 56.100 0.312 0.000 1.158 50 R CB 0.034 30.454 30.300 0.200 0.000 1.456 50 R HN 0.810 nan 8.270 nan 0.000 0.540 51 H N -0.227 119.055 119.070 0.353 0.000 2.667 51 H HA 0.537 5.089 4.556 -0.006 0.000 0.353 51 H C -1.195 174.341 175.328 0.347 0.000 1.072 51 H CA -0.804 55.463 56.048 0.366 0.000 1.214 51 H CB 1.397 31.325 29.762 0.276 0.000 1.600 51 H HN -0.162 nan 8.280 nan 0.000 0.527 52 I N 3.892 124.815 120.570 0.587 0.000 2.545 52 I HA 0.139 4.306 4.170 -0.006 0.000 0.292 52 I C -0.773 175.577 176.117 0.388 0.000 1.040 52 I CA -0.382 61.147 61.300 0.383 0.000 1.068 52 I CB 2.096 40.316 38.000 0.367 0.000 1.251 52 I HN 0.633 nan 8.210 nan 0.000 0.424 53 D N 3.805 124.341 120.400 0.227 0.000 2.308 53 D HA 0.762 5.399 4.640 -0.006 0.000 0.242 53 D C -0.203 176.242 176.300 0.242 0.000 1.059 53 D CA -0.213 53.890 54.000 0.171 0.000 0.830 53 D CB 1.273 42.169 40.800 0.159 0.000 1.161 53 D HN 0.726 nan 8.370 nan 0.000 0.494 54 G N 1.352 110.237 108.800 0.141 0.000 2.827 54 G HA2 0.816 4.773 3.960 -0.006 0.000 0.296 54 G HA3 0.816 4.773 3.960 -0.006 0.000 0.296 54 G C -1.629 173.229 174.900 -0.069 0.000 1.362 54 G CA -0.503 44.765 45.100 0.281 0.000 0.809 54 G HN 0.777 nan 8.290 nan 0.000 0.522 55 A N -1.759 120.882 122.820 -0.298 0.000 2.582 55 A HA 0.542 4.858 4.320 -0.006 0.000 0.297 55 A C -0.164 177.284 177.584 -0.225 0.000 1.059 55 A CA -0.306 51.449 52.037 -0.471 0.000 0.705 55 A CB 0.568 18.845 19.000 -1.205 0.000 1.279 55 A HN 1.472 nan 8.150 nan 0.000 0.404 56 Y N 2.777 123.028 120.300 -0.082 0.000 2.193 56 Y HA -0.229 4.318 4.550 -0.006 0.000 0.285 56 Y C 1.855 177.735 175.900 -0.033 0.000 1.166 56 Y CA 2.829 60.928 58.100 -0.002 0.000 1.181 56 Y CB -0.069 38.427 38.460 0.060 0.000 0.976 56 Y HN 0.688 nan 8.280 nan 0.000 0.520 57 I N -2.952 117.571 120.570 -0.077 0.000 3.444 57 I HA -0.147 4.020 4.170 -0.006 0.000 0.287 57 I C 0.833 176.973 176.117 0.039 0.000 1.302 57 I CA 0.681 61.905 61.300 -0.126 0.000 1.368 57 I CB -0.693 37.124 38.000 -0.304 0.000 1.048 57 I HN 0.027 nan 8.210 nan 0.000 0.487 58 Y N 1.926 122.209 120.300 -0.028 0.000 2.583 58 Y HA 0.108 4.656 4.550 -0.005 0.000 0.293 58 Y C 1.408 177.271 175.900 -0.061 0.000 1.157 58 Y CA -0.472 57.644 58.100 0.027 0.000 1.315 58 Y CB -0.823 37.684 38.460 0.079 0.000 1.021 58 Y HN 0.450 nan 8.280 nan 0.000 0.536 59 Q N -0.460 119.339 119.800 -0.001 0.000 2.374 59 Q HA -0.250 4.087 4.340 -0.006 0.000 0.218 59 Q C -0.056 175.949 176.000 0.009 0.000 0.691 59 Q CA 0.995 56.764 55.803 -0.057 0.000 1.340 59 Q CB -2.086 26.652 28.738 -0.001 0.000 1.498 59 Q HN 0.664 nan 8.270 nan 0.000 0.739 60 N N -0.796 117.880 118.700 -0.040 0.000 2.240 60 N HA 0.100 4.837 4.740 -0.006 0.000 0.240 60 N C 0.714 176.042 175.510 -0.305 0.000 1.277 60 N CA 0.247 53.153 53.050 -0.241 0.000 0.873 60 N CB 0.243 38.663 38.487 -0.112 0.000 1.222 60 N HN 0.281 nan 8.380 nan 0.000 0.507 61 E N 0.980 121.111 120.200 -0.115 0.000 2.153 61 E HA -0.253 4.093 4.350 -0.006 0.000 0.194 61 E C 1.401 177.934 176.600 -0.111 0.000 0.988 61 E CA 1.219 57.589 56.400 -0.051 0.000 0.811 61 E CB -0.139 29.600 29.700 0.064 0.000 0.746 61 E HN 0.613 nan 8.360 nan 0.000 0.466 62 H N -0.185 118.858 119.070 -0.045 0.000 2.421 62 H HA -0.058 4.495 4.556 -0.005 0.000 0.298 62 H C 1.464 176.751 175.328 -0.068 0.000 1.087 62 H CA 1.291 57.307 56.048 -0.053 0.000 1.330 62 H CB -0.283 29.457 29.762 -0.036 0.000 1.388 62 H HN 0.311 nan 8.280 nan 0.000 0.526 63 E N 0.841 120.686 120.200 -0.591 0.000 2.107 63 E HA -0.058 4.289 4.350 -0.006 0.000 0.191 63 E C 2.571 179.046 176.600 -0.208 0.000 0.982 63 E CA 0.947 57.145 56.400 -0.338 0.000 0.809 63 E CB 0.194 29.656 29.700 -0.397 0.000 0.756 63 E HN 0.251 nan 8.360 nan 0.000 0.459 64 V N 1.007 120.804 119.914 -0.195 0.000 2.332 64 V HA -0.236 3.881 4.120 -0.006 0.000 0.248 64 V C 2.383 178.373 176.094 -0.174 0.000 1.055 64 V CA 2.095 64.308 62.300 -0.146 0.000 1.038 64 V CB -0.984 30.767 31.823 -0.119 0.000 0.651 64 V HN 0.396 nan 8.190 nan 0.000 0.450 65 G N -0.824 107.860 108.800 -0.195 0.000 2.408 65 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.217 65 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.217 65 G C 1.436 176.270 174.900 -0.110 0.000 1.150 65 G CA 0.797 45.793 45.100 -0.174 0.000 0.776 65 G HN 0.568 nan 8.290 nan 0.000 0.542 66 E N 0.558 120.707 120.200 -0.085 0.000 2.058 66 E HA -0.091 4.256 4.350 -0.006 0.000 0.194 66 E C 2.918 179.477 176.600 -0.069 0.000 0.997 66 E CA 1.025 57.388 56.400 -0.061 0.000 0.801 66 E CB -0.210 29.463 29.700 -0.046 0.000 0.746 66 E HN 0.402 nan 8.360 nan 0.000 0.450 67 A N 1.075 123.844 122.820 -0.085 0.000 1.858 67 A HA -0.192 4.125 4.320 -0.006 0.000 0.216 67 A C 2.220 179.768 177.584 -0.060 0.000 1.190 67 A CA 1.270 53.261 52.037 -0.077 0.000 0.617 67 A CB -0.682 18.262 19.000 -0.093 0.000 0.827 67 A HN 0.151 nan 8.150 nan 0.000 0.443 68 I N -0.855 119.676 120.570 -0.065 0.000 2.127 68 I HA -0.303 3.863 4.170 -0.006 0.000 0.241 68 I C 2.817 178.903 176.117 -0.051 0.000 1.075 68 I CA 1.687 62.956 61.300 -0.051 0.000 1.334 68 I CB -0.396 37.560 38.000 -0.072 0.000 1.040 68 I HN 0.303 nan 8.210 nan 0.000 0.405 69 R N 0.376 120.837 120.500 -0.063 0.000 2.096 69 R HA -0.215 4.122 4.340 -0.006 0.000 0.235 69 R C 2.207 178.484 176.300 -0.038 0.000 1.127 69 R CA 1.565 57.633 56.100 -0.052 0.000 0.968 69 R CB -0.342 29.925 30.300 -0.056 0.000 0.861 69 R HN 0.429 nan 8.270 nan 0.000 0.440 70 E N 1.108 121.285 120.200 -0.039 0.000 2.038 70 E HA -0.197 4.150 4.350 -0.006 0.000 0.195 70 E C 1.577 178.162 176.600 -0.025 0.000 1.000 70 E CA 1.297 57.678 56.400 -0.032 0.000 0.803 70 E CB 0.215 29.894 29.700 -0.036 0.000 0.750 70 E HN -0.003 nan 8.360 nan 0.000 0.448 71 K N 0.258 120.644 120.400 -0.024 0.000 2.211 71 K HA -0.087 4.229 4.320 -0.006 0.000 0.203 71 K C 2.148 178.743 176.600 -0.009 0.000 1.050 71 K CA 0.846 57.125 56.287 -0.015 0.000 0.945 71 K CB -0.199 32.295 32.500 -0.011 0.000 0.732 71 K HN 0.370 nan 8.250 nan 0.000 0.451 72 I N 0.676 121.239 120.570 -0.013 0.000 2.286 72 I HA -0.213 3.954 4.170 -0.006 0.000 0.245 72 I C 2.327 178.439 176.117 -0.009 0.000 1.104 72 I CA 0.953 62.248 61.300 -0.009 0.000 1.397 72 I CB -0.307 37.683 38.000 -0.015 0.000 1.072 72 I HN 0.012 nan 8.210 nan 0.000 0.417 73 A N 1.125 123.936 122.820 -0.014 0.000 1.972 73 A HA -0.207 4.110 4.320 -0.006 0.000 0.219 73 A C 2.012 179.591 177.584 -0.009 0.000 1.169 73 A CA 1.653 53.682 52.037 -0.013 0.000 0.635 73 A CB -0.670 18.320 19.000 -0.016 0.000 0.810 73 A HN 0.655 nan 8.150 nan 0.000 0.446 74 E N -1.140 119.054 120.200 -0.010 0.000 2.494 74 E HA 0.330 4.676 4.350 -0.006 0.000 0.193 74 E C 0.990 177.589 176.600 -0.003 0.000 1.074 74 E CA 0.365 56.761 56.400 -0.007 0.000 0.867 74 E CB -0.523 29.172 29.700 -0.008 0.000 0.924 74 E HN 0.692 nan 8.360 nan 0.000 0.502 75 G N 2.441 111.240 108.800 -0.002 0.000 2.155 75 G HA2 -0.421 3.535 3.960 -0.006 0.000 0.257 75 G HA3 -0.421 3.535 3.960 -0.006 0.000 0.257 75 G C 1.003 175.906 174.900 0.005 0.000 0.983 75 G CA 0.773 45.874 45.100 0.002 0.000 0.676 75 G HN 0.370 nan 8.290 nan 0.000 0.528 76 K N 0.395 120.798 120.400 0.004 0.000 2.148 76 K HA 0.266 4.583 4.320 -0.006 0.000 0.204 76 K C 1.198 177.806 176.600 0.013 0.000 1.050 76 K CA 2.009 58.300 56.287 0.008 0.000 0.942 76 K CB -0.029 32.474 32.500 0.005 0.000 0.724 76 K HN 1.386 nan 8.250 nan 0.000 0.446 77 V N -2.468 117.455 119.914 0.015 0.000 3.181 77 V HA 0.603 4.720 4.120 -0.006 0.000 0.308 77 V C -0.999 175.107 176.094 0.020 0.000 1.214 77 V CA -1.389 60.925 62.300 0.023 0.000 1.053 77 V CB 1.858 33.701 31.823 0.034 0.000 1.069 77 V HN 0.062 nan 8.190 nan 0.000 0.441 78 R N 0.179 120.696 120.500 0.027 0.000 2.674 78 R HA 0.587 4.923 4.340 -0.006 0.000 0.266 78 R C 0.945 177.266 176.300 0.035 0.000 1.016 78 R CA -0.847 55.269 56.100 0.027 0.000 1.062 78 R CB 1.126 31.444 30.300 0.030 0.000 1.142 78 R HN 0.843 nan 8.270 nan 0.000 0.517 79 R N 1.513 122.032 120.500 0.030 0.000 2.133 79 R HA -0.207 4.130 4.340 -0.006 0.000 0.247 79 R C 0.940 177.287 176.300 0.077 0.000 1.151 79 R CA 2.008 58.123 56.100 0.025 0.000 0.971 79 R CB -0.169 30.137 30.300 0.010 0.000 0.866 79 R HN 0.647 nan 8.270 nan 0.000 0.447 80 E N 0.216 120.477 120.200 0.101 0.000 2.268 80 E HA -0.111 4.236 4.350 -0.006 0.000 0.195 80 E C 1.162 177.829 176.600 0.111 0.000 0.995 80 E CA 1.328 57.803 56.400 0.125 0.000 0.836 80 E CB -0.065 29.689 29.700 0.089 0.000 0.763 80 E HN 0.448 nan 8.360 nan 0.000 0.491 81 D N -0.230 120.223 120.400 0.089 0.000 2.323 81 D HA -0.010 4.627 4.640 -0.006 0.000 0.209 81 D C 0.315 176.689 176.300 0.124 0.000 0.973 81 D CA 0.438 54.489 54.000 0.086 0.000 0.874 81 D CB 0.433 41.269 40.800 0.061 0.000 0.930 81 D HN 0.131 nan 8.370 nan 0.000 0.521 82 I N 0.765 121.415 120.570 0.134 0.000 2.392 82 I HA 0.219 4.386 4.170 -0.006 0.000 0.295 82 I C -0.413 175.845 176.117 0.234 0.000 0.985 82 I CA -0.754 60.653 61.300 0.177 0.000 1.221 82 I CB 1.139 39.211 38.000 0.119 0.000 1.366 82 I HN -0.230 nan 8.210 nan 0.000 0.467 83 F N 7.740 127.772 119.950 0.138 0.000 2.382 83 F HA 0.350 4.874 4.527 -0.004 0.000 0.361 83 F C -0.902 175.009 175.800 0.185 0.000 1.109 83 F CA -0.711 57.350 58.000 0.101 0.000 1.031 83 F CB 0.754 39.736 39.000 -0.029 0.000 1.234 83 F HN 0.346 nan 8.300 nan 0.000 0.445 84 Y N 6.717 126.953 120.300 -0.106 0.000 2.331 84 Y HA 0.470 5.018 4.550 -0.004 0.000 0.338 84 Y C -0.907 174.945 175.900 -0.081 0.000 0.992 84 Y CA -1.350 56.758 58.100 0.013 0.000 1.121 84 Y CB 0.940 39.384 38.460 -0.026 0.000 1.184 84 Y HN 0.711 nan 8.280 nan 0.000 0.469 85 C N 6.710 125.607 119.300 -0.671 0.000 2.273 85 C HA 0.894 5.351 4.460 -0.006 0.000 0.328 85 C C 0.586 175.068 174.990 -0.846 0.000 1.275 85 C CA 0.144 58.874 59.018 -0.480 0.000 1.704 85 C CB -1.267 26.483 27.740 0.016 0.000 2.326 85 C HN 1.090 nan 8.230 nan 0.000 0.517 86 G N 4.577 113.182 108.800 -0.326 0.000 2.597 86 G HA2 0.715 4.672 3.960 -0.006 0.000 0.317 86 G HA3 0.715 4.672 3.960 -0.006 0.000 0.317 86 G C -1.600 173.348 174.900 0.080 0.000 1.230 86 G CA -0.541 44.584 45.100 0.042 0.000 0.996 86 G HN 0.798 nan 8.290 nan 0.000 0.490 87 K N -0.308 120.116 120.400 0.041 0.000 2.464 87 K HA 0.360 4.676 4.320 -0.006 0.000 0.253 87 K C -1.658 174.817 176.600 -0.209 0.000 0.933 87 K CA -0.869 55.293 56.287 -0.209 0.000 0.801 87 K CB 2.937 35.390 32.500 -0.079 0.000 1.271 87 K HN 0.297 nan 8.250 nan 0.000 0.430 88 L N 3.674 124.645 121.223 -0.419 0.000 2.268 88 L HA 0.270 4.606 4.340 -0.006 0.000 0.289 88 L C -0.364 176.585 176.870 0.131 0.000 1.064 88 L CA -0.191 54.575 54.840 -0.124 0.000 0.824 88 L CB 0.233 42.134 42.059 -0.264 0.000 1.202 88 L HN 0.634 nan 8.230 nan 0.000 0.433 89 W N 5.127 126.433 121.300 0.009 0.000 2.126 89 W HA 0.242 4.898 4.660 -0.007 0.000 0.346 89 W C 0.954 177.408 176.519 -0.109 0.000 1.279 89 W CA -0.260 57.064 57.345 -0.034 0.000 1.259 89 W CB 1.334 30.779 29.460 -0.024 0.000 1.133 89 W HN 0.798 nan 8.180 nan 0.000 0.592 90 A N 1.842 123.624 122.820 -1.730 0.000 1.997 90 A HA -0.309 4.008 4.320 -0.006 0.000 0.221 90 A C 1.806 178.674 177.584 -1.194 0.000 1.172 90 A CA 2.806 53.628 52.037 -2.024 0.000 0.645 90 A CB -1.418 15.784 19.000 -2.997 0.000 0.813 90 A HN 0.727 nan 8.150 nan 0.000 0.454 91 T N -3.366 110.772 114.554 -0.694 0.000 3.160 91 T HA 0.085 4.432 4.350 -0.006 0.000 0.257 91 T C 0.441 175.104 174.700 -0.063 0.000 1.147 91 T CA 1.011 63.017 62.100 -0.157 0.000 1.064 91 T CB -0.427 68.523 68.868 0.138 0.000 0.949 91 T HN 0.482 nan 8.240 nan 0.000 0.526 92 N N 0.125 118.798 118.700 -0.045 0.000 2.433 92 N HA 0.257 4.993 4.740 -0.006 0.000 0.270 92 N C 0.464 176.086 175.510 0.187 0.000 1.354 92 N CA -0.399 52.704 53.050 0.088 0.000 0.889 92 N CB 0.188 38.749 38.487 0.124 0.000 1.285 92 N HN 0.506 nan 8.380 nan 0.000 0.503 93 H N -0.922 118.119 119.070 -0.050 0.000 2.551 93 H HA 0.176 4.729 4.556 -0.006 0.000 0.266 93 H C 0.127 175.470 175.328 0.025 0.000 0.964 93 H CA -0.129 55.904 56.048 -0.024 0.000 1.180 93 H CB 0.838 30.567 29.762 -0.054 0.000 1.408 93 H HN -0.015 nan 8.280 nan 0.000 0.563 94 V N 3.337 123.349 119.914 0.163 0.000 2.557 94 V HA -0.092 4.025 4.120 -0.006 0.000 0.301 94 V C -1.236 174.910 176.094 0.087 0.000 1.026 94 V CA -0.500 61.875 62.300 0.126 0.000 1.137 94 V CB 1.158 33.049 31.823 0.114 0.000 0.917 94 V HN 0.201 nan 8.190 nan 0.000 0.484 95 P HA -0.171 nan 4.420 nan 0.000 0.216 95 P C 1.366 178.688 177.300 0.036 0.000 1.157 95 P CA 1.199 64.327 63.100 0.046 0.000 0.880 95 P CB 0.242 31.968 31.700 0.043 0.000 0.791 96 E N -1.484 118.739 120.200 0.038 0.000 2.265 96 E HA -0.116 4.231 4.350 -0.006 0.000 0.196 96 E C 1.867 178.483 176.600 0.026 0.000 0.996 96 E CA 1.105 57.522 56.400 0.028 0.000 0.832 96 E CB -0.790 28.928 29.700 0.030 0.000 0.756 96 E HN 0.329 nan 8.360 nan 0.000 0.491 97 M N -0.591 119.032 119.600 0.038 0.000 2.506 97 M HA -0.032 4.445 4.480 -0.006 0.000 0.260 97 M C 1.716 178.040 176.300 0.040 0.000 1.104 97 M CA 0.334 55.656 55.300 0.037 0.000 1.112 97 M CB 0.328 32.958 32.600 0.050 0.000 1.401 97 M HN 0.010 nan 8.290 nan 0.000 0.473 98 V N 0.547 120.487 119.914 0.044 0.000 2.261 98 V HA -0.286 3.831 4.120 -0.006 0.000 0.246 98 V C 2.397 178.517 176.094 0.043 0.000 1.047 98 V CA 2.033 64.370 62.300 0.062 0.000 1.015 98 V CB -0.737 31.109 31.823 0.039 0.000 0.642 98 V HN 0.485 nan 8.190 nan 0.000 0.446 99 R N 0.402 120.904 120.500 0.003 0.000 2.070 99 R HA -0.139 4.198 4.340 -0.006 0.000 0.233 99 R C -0.045 176.230 176.300 -0.041 0.000 1.137 99 R CA 1.963 58.045 56.100 -0.031 0.000 0.945 99 R CB -1.339 28.940 30.300 -0.035 0.000 0.845 99 R HN 0.424 nan 8.270 nan 0.000 0.430 100 P HA -0.087 nan 4.420 nan 0.000 0.218 100 P C 0.821 178.089 177.300 -0.053 0.000 1.148 100 P CA 1.577 64.654 63.100 -0.037 0.000 0.822 100 P CB -0.030 31.657 31.700 -0.022 0.000 0.784 101 T N -0.172 114.366 114.554 -0.027 0.000 2.777 101 T HA -0.115 4.231 4.350 -0.006 0.000 0.266 101 T C 1.653 176.321 174.700 -0.054 0.000 1.040 101 T CA 0.911 62.992 62.100 -0.031 0.000 1.141 101 T CB -0.883 68.019 68.868 0.056 0.000 0.868 101 T HN 0.017 nan 8.240 nan 0.000 0.444 102 L N 1.590 122.764 121.223 -0.082 0.000 2.046 102 L HA -0.031 4.306 4.340 -0.006 0.000 0.208 102 L C 2.209 178.949 176.870 -0.217 0.000 1.077 102 L CA 1.804 56.457 54.840 -0.311 0.000 0.747 102 L CB -0.684 41.048 42.059 -0.545 0.000 0.896 102 L HN 0.247 nan 8.230 nan 0.000 0.432 103 E N -0.601 119.512 120.200 -0.145 0.000 2.118 103 E HA -0.282 4.065 4.350 -0.006 0.000 0.195 103 E C 2.263 178.805 176.600 -0.097 0.000 0.992 103 E CA 1.195 57.530 56.400 -0.109 0.000 0.804 103 E CB -0.261 29.392 29.700 -0.079 0.000 0.741 103 E HN 0.473 nan 8.360 nan 0.000 0.458 104 R N 0.563 120.995 120.500 -0.113 0.000 2.083 104 R HA -0.155 4.182 4.340 -0.006 0.000 0.237 104 R C 2.158 178.404 176.300 -0.089 0.000 1.137 104 R CA 1.892 57.916 56.100 -0.127 0.000 0.951 104 R CB -0.337 29.823 30.300 -0.235 0.000 0.851 104 R HN 0.058 nan 8.270 nan 0.000 0.434 105 T N 1.401 115.902 114.554 -0.088 0.000 2.788 105 T HA -0.069 4.277 4.350 -0.006 0.000 0.268 105 T C 1.735 176.421 174.700 -0.023 0.000 1.044 105 T CA 1.316 63.425 62.100 0.016 0.000 1.139 105 T CB -0.063 68.839 68.868 0.057 0.000 0.867 105 T HN 0.195 nan 8.240 nan 0.000 0.454 106 L N 0.256 121.434 121.223 -0.075 0.000 2.093 106 L HA -0.057 4.279 4.340 -0.006 0.000 0.208 106 L C 2.845 179.681 176.870 -0.058 0.000 1.085 106 L CA 1.304 56.096 54.840 -0.081 0.000 0.755 106 L CB -0.492 41.513 42.059 -0.091 0.000 0.904 106 L HN 0.151 nan 8.230 nan 0.000 0.435 107 R N -0.419 120.057 120.500 -0.041 0.000 2.081 107 R HA -0.132 4.205 4.340 -0.006 0.000 0.235 107 R C 2.282 178.580 176.300 -0.004 0.000 1.131 107 R CA 1.288 57.374 56.100 -0.024 0.000 0.960 107 R CB -0.594 29.696 30.300 -0.017 0.000 0.856 107 R HN 0.178 nan 8.270 nan 0.000 0.436 108 V N 1.590 121.522 119.914 0.029 0.000 2.295 108 V HA -0.224 3.893 4.120 -0.006 0.000 0.246 108 V C 2.283 178.391 176.094 0.024 0.000 1.049 108 V CA 1.673 64.019 62.300 0.076 0.000 1.024 108 V CB -0.365 31.571 31.823 0.189 0.000 0.648 108 V HN 0.292 nan 8.190 nan 0.000 0.447 109 L N -0.851 120.348 121.223 -0.039 0.000 2.201 109 L HA -0.106 4.231 4.340 -0.006 0.000 0.212 109 L C 1.274 178.085 176.870 -0.098 0.000 1.105 109 L CA 0.776 55.546 54.840 -0.117 0.000 0.775 109 L CB -0.531 41.407 42.059 -0.202 0.000 0.913 109 L HN 0.466 nan 8.230 nan 0.000 0.440 110 Q N 0.105 119.863 119.800 -0.070 0.000 2.453 110 Q HA -0.195 4.142 4.340 -0.006 0.000 0.294 110 Q C -0.676 175.270 176.000 -0.090 0.000 1.295 110 Q CA 0.423 56.187 55.803 -0.065 0.000 0.853 110 Q CB -1.795 26.914 28.738 -0.049 0.000 1.193 110 Q HN 0.460 nan 8.270 nan 0.000 0.461 111 L N -0.896 120.256 121.223 -0.119 0.000 2.323 111 L HA 0.378 4.715 4.340 -0.006 0.000 0.265 111 L C 0.889 177.679 176.870 -0.134 0.000 1.012 111 L CA -0.953 53.791 54.840 -0.160 0.000 0.820 111 L CB 1.279 43.188 42.059 -0.249 0.000 1.334 111 L HN -0.047 nan 8.230 nan 0.000 0.427 112 D N -0.264 120.061 120.400 -0.124 0.000 2.333 112 D HA 0.041 4.677 4.640 -0.006 0.000 0.208 112 D C -0.588 175.750 176.300 0.064 0.000 0.984 112 D CA 1.155 55.150 54.000 -0.009 0.000 0.873 112 D CB 0.436 41.287 40.800 0.085 0.000 0.935 112 D HN 0.410 nan 8.370 nan 0.000 0.521 113 Y N -1.480 118.778 120.300 -0.070 0.000 2.638 113 Y HA 0.498 5.044 4.550 -0.007 0.000 0.335 113 Y C -0.816 175.041 175.900 -0.072 0.000 1.155 113 Y CA -1.689 56.359 58.100 -0.086 0.000 1.046 113 Y CB 0.862 39.272 38.460 -0.084 0.000 1.303 113 Y HN -0.244 nan 8.280 nan 0.000 0.460 114 V N -1.368 118.577 119.914 0.052 0.000 2.850 114 V HA 0.520 4.636 4.120 -0.006 0.000 0.315 114 V C -0.477 175.661 176.094 0.075 0.000 1.064 114 V CA -0.464 61.853 62.300 0.027 0.000 0.979 114 V CB 1.866 33.745 31.823 0.095 0.000 1.039 114 V HN 0.935 nan 8.190 nan 0.000 0.452 115 D N 1.324 121.650 120.400 -0.123 0.000 2.194 115 D HA 0.185 4.822 4.640 -0.006 0.000 0.204 115 D C 0.061 176.104 176.300 -0.428 0.000 0.964 115 D CA 1.061 54.857 54.000 -0.340 0.000 0.846 115 D CB 0.212 40.470 40.800 -0.903 0.000 0.962 115 D HN 0.429 nan 8.370 nan 0.000 0.490 116 L N -0.145 120.850 121.223 -0.379 0.000 2.438 116 L HA 0.424 4.761 4.340 -0.006 0.000 0.270 116 L C -2.131 174.762 176.870 0.038 0.000 0.972 116 L CA -1.121 53.641 54.840 -0.131 0.000 0.831 116 L CB 1.664 43.700 42.059 -0.038 0.000 1.273 116 L HN -0.151 nan 8.230 nan 0.000 0.405 117 Y N 5.944 126.195 120.300 -0.082 0.000 2.338 117 Y HA 0.723 5.271 4.550 -0.003 0.000 0.333 117 Y C -0.611 175.269 175.900 -0.034 0.000 0.968 117 Y CA -1.284 56.779 58.100 -0.063 0.000 1.123 117 Y CB 1.427 39.843 38.460 -0.073 0.000 1.165 117 Y HN 0.589 nan 8.280 nan 0.000 0.452 118 I N 3.999 124.385 120.570 -0.307 0.000 2.689 118 I HA 0.577 4.744 4.170 -0.006 0.000 0.299 118 I C -0.945 175.004 176.117 -0.280 0.000 1.059 118 I CA -1.146 60.038 61.300 -0.195 0.000 1.055 118 I CB 2.360 40.322 38.000 -0.063 0.000 1.243 118 I HN 0.455 nan 8.210 nan 0.000 0.425 119 I N 3.868 124.347 120.570 -0.153 0.000 2.505 119 I HA 0.035 4.201 4.170 -0.006 0.000 0.287 119 I C 1.289 177.425 176.117 0.032 0.000 1.104 119 I CA 0.382 61.625 61.300 -0.095 0.000 1.387 119 I CB 0.811 38.802 38.000 -0.016 0.000 1.404 119 I HN 0.847 nan 8.210 nan 0.000 0.528 120 E N 5.362 125.608 120.200 0.078 0.000 2.106 120 E HA -0.089 4.258 4.350 -0.006 0.000 0.192 120 E C 0.079 176.798 176.600 0.198 0.000 0.984 120 E CA 0.813 57.312 56.400 0.165 0.000 0.806 120 E CB 0.475 30.367 29.700 0.319 0.000 0.750 120 E HN 0.581 nan 8.360 nan 0.000 0.458 121 V N -3.721 116.253 119.914 0.101 0.000 3.049 121 V HA 0.349 4.465 4.120 -0.006 0.000 0.309 121 V C -2.431 173.646 176.094 -0.028 0.000 1.148 121 V CA -1.578 60.710 62.300 -0.020 0.000 0.990 121 V CB 1.814 33.441 31.823 -0.327 0.000 1.039 121 V HN -0.145 nan 8.190 nan 0.000 0.430 122 P HA 0.132 nan 4.420 nan 0.000 0.245 122 P C 0.323 177.384 177.300 -0.399 0.000 1.212 122 P CA 0.444 63.248 63.100 -0.493 0.000 0.774 122 P CB 0.237 31.342 31.700 -0.991 0.000 0.999 123 M N 0.428 119.655 119.600 -0.621 0.000 2.144 123 M HA 0.434 4.910 4.480 -0.006 0.000 0.356 123 M C 0.318 176.052 176.300 -0.944 0.000 1.217 123 M CA -0.629 54.052 55.300 -1.031 0.000 1.087 123 M CB 1.555 33.234 32.600 -1.536 0.000 1.609 123 M HN -0.153 nan 8.290 nan 0.000 0.467 124 A N 4.791 127.356 122.820 -0.425 0.000 2.309 124 A HA 0.734 5.051 4.320 -0.006 0.000 0.298 124 A C -0.901 176.734 177.584 0.084 0.000 1.165 124 A CA -0.392 51.429 52.037 -0.360 0.000 0.821 124 A CB 0.351 19.380 19.000 0.048 0.000 1.102 124 A HN 0.838 nan 8.150 nan 0.000 0.500 125 F N 0.839 120.598 119.950 -0.319 0.000 2.523 125 F HA 0.377 4.901 4.527 -0.006 0.000 0.329 125 F C 0.862 176.568 175.800 -0.158 0.000 1.061 125 F CA -1.175 56.761 58.000 -0.107 0.000 0.967 125 F CB 1.630 40.512 39.000 -0.197 0.000 1.218 125 F HN 0.549 nan 8.300 nan 0.000 0.480 126 K N 2.898 123.320 120.400 0.036 0.000 2.484 126 K HA 0.103 4.420 4.320 -0.006 0.000 0.280 126 K C -2.490 173.991 176.600 -0.198 0.000 1.013 126 K CA -1.229 54.840 56.287 -0.363 0.000 1.029 126 K CB 0.490 32.914 32.500 -0.127 0.000 0.902 126 K HN 0.100 nan 8.250 nan 0.000 0.481 127 P HA 0.113 nan 4.420 nan 0.000 0.267 127 P C -0.584 176.708 177.300 -0.014 0.000 1.200 127 P CA 0.007 63.059 63.100 -0.081 0.000 0.772 127 P CB 0.902 32.562 31.700 -0.067 0.000 0.855 128 G N 1.284 110.107 108.800 0.038 0.000 2.350 128 G HA2 0.008 3.965 3.960 -0.006 0.000 0.305 128 G HA3 0.008 3.965 3.960 -0.006 0.000 0.305 128 G C -0.128 174.826 174.900 0.090 0.000 1.479 128 G CA -0.579 44.555 45.100 0.057 0.000 0.949 128 G HN 0.288 nan 8.290 nan 0.000 0.651 129 D N -0.286 120.165 120.400 0.085 0.000 2.149 129 D HA -0.043 4.594 4.640 -0.006 0.000 0.198 129 D C 1.230 177.602 176.300 0.120 0.000 0.990 129 D CA 1.556 55.617 54.000 0.102 0.000 0.839 129 D CB 0.186 41.037 40.800 0.085 0.000 0.948 129 D HN 0.556 nan 8.370 nan 0.000 0.460 130 E N 0.362 120.632 120.200 0.118 0.000 2.366 130 E HA 0.032 4.379 4.350 -0.006 0.000 0.266 130 E C 0.813 177.517 176.600 0.173 0.000 1.015 130 E CA 0.045 56.526 56.400 0.134 0.000 0.906 130 E CB 0.414 30.196 29.700 0.136 0.000 0.979 130 E HN 0.079 nan 8.360 nan 0.000 0.443 131 I N 4.014 124.631 120.570 0.079 0.000 2.617 131 I HA -0.135 4.032 4.170 -0.006 0.000 0.256 131 I C 0.192 176.423 176.117 0.190 0.000 1.167 131 I CA 0.664 61.977 61.300 0.023 0.000 1.469 131 I CB -0.018 37.681 38.000 -0.502 0.000 1.098 131 I HN 0.540 nan 8.210 nan 0.000 0.436 132 Y N 2.036 122.705 120.300 0.614 0.000 2.836 132 Y HA 0.326 4.873 4.550 -0.004 0.000 0.359 132 Y C -2.240 173.966 175.900 0.509 0.000 1.060 132 Y CA -2.766 55.826 58.100 0.820 0.000 1.161 132 Y CB -0.062 38.917 38.460 0.865 0.000 1.225 132 Y HN -0.048 nan 8.280 nan 0.000 0.621 133 P HA 0.211 nan 4.420 nan 0.000 0.276 133 P C -0.502 176.804 177.300 0.010 0.000 1.253 133 P CA -0.060 63.157 63.100 0.195 0.000 0.766 133 P CB 1.119 32.917 31.700 0.163 0.000 0.845 134 R N 2.120 122.520 120.500 -0.166 0.000 2.744 134 R HA 0.317 4.654 4.340 -0.006 0.000 0.279 134 R C 0.206 176.386 176.300 -0.199 0.000 0.977 134 R CA -0.750 55.142 56.100 -0.347 0.000 0.906 134 R CB 1.584 31.502 30.300 -0.637 0.000 1.197 134 R HN 0.472 nan 8.270 nan 0.000 0.463 135 D N 0.598 120.889 120.400 -0.182 0.000 2.348 135 D HA -0.103 4.533 4.640 -0.006 0.000 0.272 135 D C 0.800 177.033 176.300 -0.111 0.000 1.237 135 D CA -0.285 53.648 54.000 -0.112 0.000 1.042 135 D CB 0.286 41.036 40.800 -0.084 0.000 1.117 135 D HN 0.610 nan 8.370 nan 0.000 0.548 136 E N -0.795 119.359 120.200 -0.077 0.000 2.511 136 E HA -0.105 4.242 4.350 -0.006 0.000 0.196 136 E C -0.163 176.393 176.600 -0.073 0.000 1.066 136 E CA 0.232 56.593 56.400 -0.067 0.000 0.871 136 E CB -0.416 29.257 29.700 -0.044 0.000 0.863 136 E HN 0.308 nan 8.360 nan 0.000 0.520 137 N N 0.606 119.253 118.700 -0.087 0.000 2.234 137 N HA 0.106 4.843 4.740 -0.006 0.000 0.227 137 N C 0.720 176.157 175.510 -0.122 0.000 1.151 137 N CA 0.566 53.565 53.050 -0.085 0.000 0.865 137 N CB 1.204 39.651 38.487 -0.066 0.000 1.066 137 N HN 0.351 nan 8.380 nan 0.000 0.515 138 G N 1.565 110.262 108.800 -0.173 0.000 2.168 138 G HA2 -0.332 3.625 3.960 -0.006 0.000 0.257 138 G HA3 -0.332 3.625 3.960 -0.006 0.000 0.257 138 G C 0.179 174.868 174.900 -0.351 0.000 0.997 138 G CA 0.464 45.403 45.100 -0.268 0.000 0.708 138 G HN 0.408 nan 8.290 nan 0.000 0.520 139 K N -0.103 120.138 120.400 -0.265 0.000 2.276 139 K HA 0.348 4.664 4.320 -0.006 0.000 0.283 139 K C 0.148 176.546 176.600 -0.337 0.000 1.044 139 K CA -0.956 55.189 56.287 -0.237 0.000 0.944 139 K CB 0.377 32.800 32.500 -0.128 0.000 1.012 139 K HN 0.174 nan 8.250 nan 0.000 0.472 140 W N 4.394 125.519 121.300 -0.292 0.000 2.210 140 W HA 0.126 4.782 4.660 -0.006 0.000 0.330 140 W C -0.019 176.123 176.519 -0.627 0.000 1.334 140 W CA -0.448 56.612 57.345 -0.475 0.000 1.227 140 W CB 0.372 29.426 29.460 -0.677 0.000 1.178 140 W HN 0.334 nan 8.180 nan 0.000 0.560 141 L N 5.427 126.539 121.223 -0.185 0.000 2.288 141 L HA 0.303 4.639 4.340 -0.006 0.000 0.283 141 L C -0.260 176.615 176.870 0.008 0.000 1.072 141 L CA -0.612 54.167 54.840 -0.103 0.000 0.862 141 L CB -0.553 41.493 42.059 -0.021 0.000 1.245 141 L HN 0.437 nan 8.230 nan 0.000 0.432 142 Y N 0.824 121.188 120.300 0.107 0.000 2.334 142 Y HA 0.345 4.891 4.550 -0.006 0.000 0.325 142 Y C 0.361 176.470 175.900 0.349 0.000 1.308 142 Y CA -0.840 57.371 58.100 0.186 0.000 1.389 142 Y CB 1.162 39.683 38.460 0.102 0.000 1.328 142 Y HN 0.397 nan 8.280 nan 0.000 0.532 143 H N -0.049 119.213 119.070 0.320 0.000 2.834 143 H HA 0.277 4.830 4.556 -0.005 0.000 0.369 143 H C -1.062 174.338 175.328 0.119 0.000 1.174 143 H CA -1.490 54.660 56.048 0.170 0.000 1.165 143 H CB 1.606 31.448 29.762 0.134 0.000 1.820 143 H HN 0.408 nan 8.280 nan 0.000 0.558 144 K N 1.331 121.727 120.400 -0.007 0.000 2.383 144 K HA 0.205 4.521 4.320 -0.006 0.000 0.286 144 K C -0.390 176.256 176.600 0.077 0.000 1.051 144 K CA -0.065 56.222 56.287 -0.000 0.000 0.974 144 K CB 0.306 32.775 32.500 -0.053 0.000 0.968 144 K HN 0.521 nan 8.250 nan 0.000 0.475 145 S N 3.196 118.957 115.700 0.102 0.000 2.579 145 S HA 0.051 4.518 4.470 -0.006 0.000 0.275 145 S C 0.034 174.677 174.600 0.072 0.000 1.345 145 S CA -0.483 57.787 58.200 0.117 0.000 1.031 145 S CB 0.461 63.723 63.200 0.102 0.000 0.892 145 S HN 0.700 nan 8.310 nan 0.000 0.529 146 N N 2.014 120.763 118.700 0.082 0.000 2.722 146 N HA 0.188 4.924 4.740 -0.006 0.000 0.242 146 N C 0.378 175.931 175.510 0.071 0.000 1.398 146 N CA -0.181 52.906 53.050 0.062 0.000 0.755 146 N CB 0.004 38.527 38.487 0.061 0.000 1.268 146 N HN 0.482 nan 8.380 nan 0.000 0.522 147 L N -0.071 121.187 121.223 0.057 0.000 2.127 147 L HA -0.164 4.173 4.340 -0.006 0.000 0.211 147 L C 2.025 178.981 176.870 0.144 0.000 1.089 147 L CA 1.146 56.041 54.840 0.091 0.000 0.757 147 L CB -0.272 41.822 42.059 0.059 0.000 0.899 147 L HN 0.479 nan 8.230 nan 0.000 0.434 148 C N -0.384 118.981 119.300 0.108 0.000 2.446 148 C HA -0.067 4.390 4.460 -0.006 0.000 0.277 148 C C 3.135 178.224 174.990 0.165 0.000 1.275 148 C CA 0.693 59.795 59.018 0.140 0.000 1.727 148 C CB -0.864 26.925 27.740 0.082 0.000 2.010 148 C HN 0.613 nan 8.230 nan 0.000 0.486 149 A N 0.127 123.014 122.820 0.112 0.000 1.898 149 A HA -0.138 4.179 4.320 -0.006 0.000 0.216 149 A C 2.184 179.823 177.584 0.091 0.000 1.181 149 A CA 2.355 54.447 52.037 0.092 0.000 0.620 149 A CB -1.042 17.999 19.000 0.069 0.000 0.819 149 A HN 0.547 nan 8.150 nan 0.000 0.442 150 T N -1.287 113.323 114.554 0.093 0.000 2.746 150 T HA -0.190 4.157 4.350 -0.006 0.000 0.267 150 T C 1.627 176.379 174.700 0.088 0.000 1.039 150 T CA 1.162 63.295 62.100 0.055 0.000 1.142 150 T CB -0.351 68.503 68.868 -0.023 0.000 0.866 150 T HN 0.691 nan 8.240 nan 0.000 0.444 151 W N 2.018 123.308 121.300 -0.017 0.000 2.363 151 W HA -0.122 4.536 4.660 -0.003 0.000 0.296 151 W C 1.911 178.442 176.519 0.020 0.000 1.212 151 W CA 1.210 58.553 57.345 -0.003 0.000 1.260 151 W CB -0.143 29.324 29.460 0.013 0.000 1.131 151 W HN 0.420 nan 8.180 nan 0.000 0.530 152 E N 0.194 120.460 120.200 0.110 0.000 2.085 152 E HA -0.203 4.144 4.350 -0.006 0.000 0.194 152 E C 2.370 178.928 176.600 -0.071 0.000 0.994 152 E CA 1.511 57.919 56.400 0.014 0.000 0.801 152 E CB -0.383 29.354 29.700 0.062 0.000 0.743 152 E HN 0.224 nan 8.360 nan 0.000 0.453 153 A N 0.840 123.627 122.820 -0.055 0.000 1.969 153 A HA -0.170 4.147 4.320 -0.006 0.000 0.218 153 A C 2.100 179.608 177.584 -0.127 0.000 1.169 153 A CA 1.051 53.050 52.037 -0.063 0.000 0.635 153 A CB -0.257 18.729 19.000 -0.024 0.000 0.810 153 A HN 0.132 nan 8.150 nan 0.000 0.445 154 M N -0.337 119.119 119.600 -0.240 0.000 2.086 154 M HA -0.163 4.313 4.480 -0.006 0.000 0.261 154 M C 1.924 178.000 176.300 -0.373 0.000 1.067 154 M CA 1.590 56.676 55.300 -0.357 0.000 1.116 154 M CB -1.450 30.740 32.600 -0.683 0.000 1.348 154 M HN 0.533 nan 8.290 nan 0.000 0.407 155 E N 0.335 120.280 120.200 -0.425 0.000 2.085 155 E HA -0.170 4.177 4.350 -0.006 0.000 0.194 155 E C 2.034 178.604 176.600 -0.049 0.000 0.994 155 E CA 1.413 57.718 56.400 -0.158 0.000 0.801 155 E CB -0.161 29.497 29.700 -0.070 0.000 0.743 155 E HN 0.525 nan 8.360 nan 0.000 0.453 156 A N 0.554 123.331 122.820 -0.072 0.000 1.972 156 A HA -0.175 4.141 4.320 -0.006 0.000 0.219 156 A C 2.359 179.906 177.584 -0.062 0.000 1.169 156 A CA 1.036 53.048 52.037 -0.042 0.000 0.635 156 A CB -0.641 18.337 19.000 -0.037 0.000 0.810 156 A HN 0.353 nan 8.150 nan 0.000 0.446 157 C N -0.845 118.399 119.300 -0.095 0.000 2.440 157 C HA -0.019 4.438 4.460 -0.006 0.000 0.278 157 C C 2.647 177.564 174.990 -0.122 0.000 1.295 157 C CA 1.246 60.202 59.018 -0.103 0.000 1.738 157 C CB -0.926 26.748 27.740 -0.111 0.000 1.987 157 C HN 0.756 nan 8.230 nan 0.000 0.492 158 K N 1.096 121.396 120.400 -0.166 0.000 2.025 158 K HA -0.164 4.153 4.320 -0.006 0.000 0.207 158 K C 1.446 177.958 176.600 -0.147 0.000 1.049 158 K CA 1.857 58.011 56.287 -0.222 0.000 0.933 158 K CB -0.240 31.987 32.500 -0.454 0.000 0.714 158 K HN 0.324 nan 8.250 nan 0.000 0.438 159 D N 0.430 120.794 120.400 -0.060 0.000 2.182 159 D HA -0.147 4.489 4.640 -0.006 0.000 0.201 159 D C 1.350 177.631 176.300 -0.031 0.000 0.986 159 D CA 1.328 55.330 54.000 0.004 0.000 0.847 159 D CB -0.082 40.747 40.800 0.047 0.000 0.942 159 D HN 0.392 nan 8.370 nan 0.000 0.467 160 A N -0.517 122.274 122.820 -0.049 0.000 2.259 160 A HA 0.427 4.743 4.320 -0.006 0.000 0.208 160 A C 1.764 179.314 177.584 -0.058 0.000 1.201 160 A CA 0.928 52.936 52.037 -0.048 0.000 0.824 160 A CB -0.292 18.679 19.000 -0.048 0.000 0.838 160 A HN 0.230 nan 8.150 nan 0.000 0.485 161 G N -1.039 107.714 108.800 -0.078 0.000 2.162 161 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.260 161 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.260 161 G C 0.757 175.614 174.900 -0.072 0.000 0.976 161 G CA 0.574 45.619 45.100 -0.092 0.000 0.655 161 G HN 0.487 nan 8.290 nan 0.000 0.533 162 L N -0.671 120.511 121.223 -0.068 0.000 2.509 162 L HA 0.472 4.808 4.340 -0.006 0.000 0.222 162 L C 1.041 177.890 176.870 -0.035 0.000 1.123 162 L CA 0.774 55.585 54.840 -0.049 0.000 0.856 162 L CB 0.561 42.560 42.059 -0.099 0.000 0.985 162 L HN 0.314 nan 8.230 nan 0.000 0.456 163 V N -0.952 118.923 119.914 -0.065 0.000 2.891 163 V HA 0.256 4.373 4.120 -0.006 0.000 0.304 163 V C 0.098 176.131 176.094 -0.102 0.000 1.171 163 V CA -0.689 61.580 62.300 -0.052 0.000 0.943 163 V CB 2.172 33.948 31.823 -0.078 0.000 1.037 163 V HN -0.063 nan 8.190 nan 0.000 0.427 164 K N 2.612 122.963 120.400 -0.082 0.000 2.098 164 K HA 0.324 4.641 4.320 -0.006 0.000 0.203 164 K C 0.569 177.106 176.600 -0.105 0.000 1.051 164 K CA 0.846 57.055 56.287 -0.130 0.000 0.957 164 K CB 0.028 32.460 32.500 -0.114 0.000 0.738 164 K HN 0.651 nan 8.250 nan 0.000 0.447 165 S N 0.062 115.722 115.700 -0.067 0.000 2.570 165 S HA 0.591 5.057 4.470 -0.006 0.000 0.286 165 S C -0.645 173.952 174.600 -0.004 0.000 1.099 165 S CA -0.812 57.375 58.200 -0.022 0.000 0.913 165 S CB 2.039 65.280 63.200 0.068 0.000 1.085 165 S HN 0.007 nan 8.310 nan 0.000 0.480 166 L N 1.510 122.747 121.223 0.023 0.000 2.346 166 L HA 0.933 5.269 4.340 -0.006 0.000 0.274 166 L C 0.589 177.607 176.870 0.246 0.000 1.007 166 L CA -0.491 54.380 54.840 0.052 0.000 0.818 166 L CB 1.888 43.847 42.059 -0.166 0.000 1.284 166 L HN 0.847 nan 8.230 nan 0.000 0.424 167 G N 0.792 109.733 108.800 0.235 0.000 2.782 167 G HA2 0.732 4.689 3.960 -0.006 0.000 0.304 167 G HA3 0.732 4.689 3.960 -0.006 0.000 0.304 167 G C -1.367 173.577 174.900 0.073 0.000 1.315 167 G CA -0.194 45.021 45.100 0.191 0.000 0.791 167 G HN 0.600 nan 8.290 nan 0.000 0.519 168 V N -3.275 116.551 119.914 -0.147 0.000 3.167 168 V HA 0.956 5.073 4.120 -0.006 0.000 0.310 168 V C -0.513 175.472 176.094 -0.180 0.000 1.207 168 V CA -0.626 61.421 62.300 -0.422 0.000 1.059 168 V CB 1.397 32.417 31.823 -1.338 0.000 1.079 168 V HN 1.389 nan 8.190 nan 0.000 0.446 169 S N 1.070 116.729 115.700 -0.069 0.000 2.548 169 S HA 0.551 5.017 4.470 -0.006 0.000 0.276 169 S C -0.132 174.709 174.600 0.401 0.000 1.129 169 S CA -0.034 58.285 58.200 0.199 0.000 0.931 169 S CB 0.962 64.284 63.200 0.203 0.000 1.068 169 S HN 1.271 nan 8.310 nan 0.000 0.480 170 N N 1.207 120.158 118.700 0.418 0.000 2.741 170 N HA -0.150 4.586 4.740 -0.006 0.000 0.250 170 N C -1.166 174.542 175.510 0.330 0.000 1.115 170 N CA 0.854 54.144 53.050 0.400 0.000 0.724 170 N CB -1.316 37.350 38.487 0.298 0.000 1.090 170 N HN 0.449 nan 8.380 nan 0.000 0.558 171 F N 1.654 121.638 119.950 0.056 0.000 2.394 171 F HA 0.283 4.806 4.527 -0.006 0.000 0.340 171 F C 1.398 177.207 175.800 0.014 0.000 1.105 171 F CA -1.075 56.918 58.000 -0.011 0.000 1.124 171 F CB 0.732 39.715 39.000 -0.028 0.000 1.145 171 F HN 0.089 nan 8.300 nan 0.000 0.505 172 N N 1.818 120.539 118.700 0.034 0.000 2.448 172 N HA 0.268 5.005 4.740 -0.006 0.000 0.274 172 N C 1.010 176.458 175.510 -0.103 0.000 1.239 172 N CA -0.690 52.351 53.050 -0.015 0.000 0.982 172 N CB 0.405 38.843 38.487 -0.081 0.000 1.199 172 N HN 0.568 nan 8.380 nan 0.000 0.576 173 R N -0.262 120.058 120.500 -0.301 0.000 2.083 173 R HA -0.153 4.184 4.340 -0.006 0.000 0.237 173 R C 2.053 178.111 176.300 -0.405 0.000 1.137 173 R CA 1.476 57.238 56.100 -0.563 0.000 0.951 173 R CB -0.225 29.450 30.300 -1.042 0.000 0.851 173 R HN 0.750 nan 8.270 nan 0.000 0.434 174 R N 0.489 120.790 120.500 -0.333 0.000 2.091 174 R HA -0.205 4.132 4.340 -0.006 0.000 0.238 174 R C 2.166 178.374 176.300 -0.153 0.000 1.136 174 R CA 2.222 58.188 56.100 -0.225 0.000 0.959 174 R CB -0.193 29.994 30.300 -0.189 0.000 0.856 174 R HN 0.434 nan 8.270 nan 0.000 0.437 175 Q N 0.240 119.948 119.800 -0.153 0.000 2.079 175 Q HA -0.099 4.238 4.340 -0.006 0.000 0.200 175 Q C 2.305 178.342 176.000 0.062 0.000 0.974 175 Q CA 1.545 57.271 55.803 -0.129 0.000 0.840 175 Q CB -0.048 28.466 28.738 -0.374 0.000 0.898 175 Q HN 0.385 nan 8.270 nan 0.000 0.430 176 L N 0.643 121.932 121.223 0.110 0.000 2.046 176 L HA -0.216 4.120 4.340 -0.006 0.000 0.208 176 L C 2.154 179.022 176.870 -0.003 0.000 1.077 176 L CA 1.280 56.176 54.840 0.095 0.000 0.747 176 L CB -0.367 41.788 42.059 0.160 0.000 0.896 176 L HN 0.259 nan 8.230 nan 0.000 0.432 177 E N 0.021 120.207 120.200 -0.025 0.000 2.150 177 E HA -0.173 4.173 4.350 -0.006 0.000 0.193 177 E C 2.363 178.937 176.600 -0.043 0.000 0.985 177 E CA 0.771 57.155 56.400 -0.027 0.000 0.814 177 E CB -0.079 29.596 29.700 -0.042 0.000 0.752 177 E HN 0.484 nan 8.360 nan 0.000 0.466 178 L N 0.782 121.975 121.223 -0.050 0.000 2.079 178 L HA -0.216 4.120 4.340 -0.006 0.000 0.210 178 L C 2.306 179.140 176.870 -0.060 0.000 1.081 178 L CA 0.708 55.522 54.840 -0.044 0.000 0.752 178 L CB -0.312 41.722 42.059 -0.042 0.000 0.896 178 L HN 0.206 nan 8.230 nan 0.000 0.433 179 I N -0.473 120.029 120.570 -0.112 0.000 2.277 179 I HA -0.197 3.970 4.170 -0.006 0.000 0.243 179 I C 2.470 178.467 176.117 -0.200 0.000 1.094 179 I CA 1.311 62.467 61.300 -0.240 0.000 1.393 179 I CB -0.921 36.749 38.000 -0.550 0.000 1.078 179 I HN 0.223 nan 8.210 nan 0.000 0.417 180 L N 0.801 121.930 121.223 -0.156 0.000 2.079 180 L HA -0.210 4.127 4.340 -0.006 0.000 0.210 180 L C 1.616 178.465 176.870 -0.036 0.000 1.081 180 L CA 1.230 56.014 54.840 -0.092 0.000 0.752 180 L CB -0.592 41.423 42.059 -0.073 0.000 0.896 180 L HN 0.310 nan 8.230 nan 0.000 0.433 181 N N -0.030 118.654 118.700 -0.027 0.000 2.322 181 N HA -0.011 4.726 4.740 -0.006 0.000 0.194 181 N C 0.443 175.953 175.510 -0.000 0.000 1.126 181 N CA 0.229 53.278 53.050 -0.002 0.000 0.845 181 N CB 0.119 38.608 38.487 0.003 0.000 0.976 181 N HN 0.288 nan 8.380 nan 0.000 0.475 182 K N 2.297 122.693 120.400 -0.007 0.000 2.401 182 K HA 0.120 4.437 4.320 -0.006 0.000 0.278 182 K C -2.407 174.208 176.600 0.024 0.000 1.018 182 K CA -1.195 55.100 56.287 0.013 0.000 0.981 182 K CB 0.528 33.043 32.500 0.024 0.000 0.933 182 K HN -0.138 nan 8.250 nan 0.000 0.477 183 P HA 0.052 nan 4.420 nan 0.000 0.268 183 P C 0.163 177.482 177.300 0.032 0.000 1.204 183 P CA 0.467 63.582 63.100 0.025 0.000 0.768 183 P CB 0.743 32.456 31.700 0.021 0.000 0.842 184 G N 1.606 110.421 108.800 0.025 0.000 2.162 184 G HA2 -0.283 3.674 3.960 -0.006 0.000 0.260 184 G HA3 -0.283 3.674 3.960 -0.006 0.000 0.260 184 G C 0.027 174.947 174.900 0.034 0.000 0.976 184 G CA -0.155 44.960 45.100 0.024 0.000 0.655 184 G HN 0.621 nan 8.290 nan 0.000 0.533 185 L N 0.355 121.608 121.223 0.049 0.000 2.640 185 L HA 0.384 4.721 4.340 -0.006 0.000 0.280 185 L C 1.440 178.330 176.870 0.032 0.000 1.229 185 L CA 2.020 56.908 54.840 0.081 0.000 0.919 185 L CB 0.635 42.733 42.059 0.066 0.000 1.168 185 L HN 0.365 nan 8.230 nan 0.000 0.496 186 K N 3.021 123.430 120.400 0.016 0.000 2.286 186 K HA 0.169 4.486 4.320 -0.006 0.000 0.203 186 K C -0.229 176.187 176.600 -0.308 0.000 1.078 186 K CA 0.149 56.309 56.287 -0.211 0.000 0.957 186 K CB 0.280 32.570 32.500 -0.351 0.000 1.018 186 K HN 0.708 nan 8.250 nan 0.000 0.484 187 H N 1.445 120.635 119.070 0.199 0.000 2.762 187 H HA 0.217 4.770 4.556 -0.005 0.000 0.310 187 H C -1.119 174.451 175.328 0.403 0.000 1.004 187 H CA -0.683 55.499 56.048 0.224 0.000 1.267 187 H CB 1.416 31.253 29.762 0.125 0.000 1.437 187 H HN 0.057 nan 8.280 nan 0.000 0.498 188 K N 4.023 124.620 120.400 0.329 0.000 2.485 188 K HA 0.071 4.387 4.320 -0.006 0.000 0.277 188 K C -2.264 174.504 176.600 0.281 0.000 0.990 188 K CA -1.173 55.240 56.287 0.211 0.000 0.994 188 K CB 0.311 32.875 32.500 0.106 0.000 0.906 188 K HN 0.270 nan 8.250 nan 0.000 0.488 189 P HA -0.085 nan 4.420 nan 0.000 0.264 189 P C 0.278 177.627 177.300 0.082 0.000 1.193 189 P CA -0.010 63.138 63.100 0.080 0.000 0.763 189 P CB 0.691 32.204 31.700 -0.312 0.000 0.810 190 V N 0.335 120.325 119.914 0.126 0.000 3.590 190 V HA 0.227 4.344 4.120 -0.006 0.000 0.265 190 V C 0.586 176.720 176.094 0.067 0.000 1.239 190 V CA 0.618 62.971 62.300 0.089 0.000 1.117 190 V CB -0.043 31.844 31.823 0.106 0.000 0.818 190 V HN 0.543 nan 8.190 nan 0.000 0.451 191 S N 0.822 116.560 115.700 0.063 0.000 2.541 191 S HA 0.626 5.093 4.470 -0.006 0.000 0.271 191 S C -1.579 173.039 174.600 0.030 0.000 1.133 191 S CA -0.573 57.664 58.200 0.061 0.000 0.876 191 S CB 1.856 65.116 63.200 0.100 0.000 1.105 191 S HN 0.524 nan 8.310 nan 0.000 0.470 192 N N 2.608 121.336 118.700 0.047 0.000 2.504 192 N HA 0.270 5.006 4.740 -0.006 0.000 0.280 192 N C -1.329 174.245 175.510 0.107 0.000 1.052 192 N CA -0.337 52.742 53.050 0.048 0.000 0.887 192 N CB 1.790 40.316 38.487 0.065 0.000 1.323 192 N HN 0.729 nan 8.380 nan 0.000 0.509 193 Q N 3.330 123.219 119.800 0.148 0.000 2.331 193 Q HA 0.552 4.888 4.340 -0.006 0.000 0.257 193 Q C -0.891 175.285 176.000 0.294 0.000 0.957 193 Q CA -0.595 55.344 55.803 0.226 0.000 0.923 193 Q CB 0.651 29.551 28.738 0.270 0.000 1.212 193 Q HN 0.493 nan 8.270 nan 0.000 0.443 194 V N 0.311 120.300 119.914 0.126 0.000 3.159 194 V HA 0.503 4.619 4.120 -0.006 0.000 0.308 194 V C -0.583 175.122 176.094 -0.648 0.000 1.190 194 V CA -1.262 60.958 62.300 -0.134 0.000 1.037 194 V CB 1.725 33.562 31.823 0.023 0.000 1.060 194 V HN 0.852 nan 8.190 nan 0.000 0.437 195 E N 0.439 119.987 120.200 -1.086 0.000 2.415 195 E HA 0.362 4.709 4.350 -0.006 0.000 0.263 195 E C -0.954 175.501 176.600 -0.242 0.000 0.995 195 E CA 0.076 55.999 56.400 -0.794 0.000 0.915 195 E CB 0.739 30.130 29.700 -0.515 0.000 0.951 195 E HN 0.988 nan 8.360 nan 0.000 0.449 196 C N 5.479 124.705 119.300 -0.124 0.000 3.046 196 C HA 0.585 5.042 4.460 -0.006 0.000 0.388 196 C C -1.823 173.166 174.990 -0.000 0.000 1.041 196 C CA -0.344 58.609 59.018 -0.109 0.000 1.241 196 C CB 0.205 27.922 27.740 -0.037 0.000 1.638 196 C HN 1.069 nan 8.230 nan 0.000 0.539 197 H N 2.198 121.382 119.070 0.191 0.000 2.904 197 H HA 0.436 4.989 4.556 -0.006 0.000 0.290 197 H C -3.021 172.407 175.328 0.166 0.000 1.437 197 H CA -1.143 55.014 56.048 0.183 0.000 1.147 197 H CB -0.046 29.806 29.762 0.151 0.000 1.824 197 H HN 0.085 nan 8.280 nan 0.000 0.505 198 P HA -0.127 nan 4.420 nan 0.000 0.223 198 P C 0.462 177.951 177.300 0.315 0.000 1.144 198 P CA 1.308 64.448 63.100 0.066 0.000 0.783 198 P CB 0.017 31.627 31.700 -0.149 0.000 0.771 199 Y N -2.986 117.542 120.300 0.381 0.000 2.523 199 Y HA 0.254 4.801 4.550 -0.005 0.000 0.279 199 Y C 0.760 176.769 175.900 0.181 0.000 1.139 199 Y CA -0.347 57.890 58.100 0.228 0.000 1.296 199 Y CB -0.326 38.246 38.460 0.186 0.000 1.045 199 Y HN -0.094 nan 8.280 nan 0.000 0.538 200 F N 0.803 120.724 119.950 -0.049 0.000 2.872 200 F HA 0.226 4.749 4.527 -0.006 0.000 0.365 200 F C 0.999 176.645 175.800 -0.256 0.000 1.296 200 F CA -0.891 56.952 58.000 -0.261 0.000 1.199 200 F CB 0.338 39.079 39.000 -0.432 0.000 1.687 200 F HN -0.128 nan 8.300 nan 0.000 0.604 201 T N -1.522 112.864 114.554 -0.279 0.000 3.148 201 T HA -0.013 4.333 4.350 -0.006 0.000 0.253 201 T C 0.629 175.196 174.700 -0.222 0.000 1.134 201 T CA 0.279 62.300 62.100 -0.130 0.000 1.051 201 T CB -0.163 68.714 68.868 0.016 0.000 0.959 201 T HN 0.498 nan 8.240 nan 0.000 0.525 202 Q N 0.453 119.970 119.800 -0.472 0.000 2.451 202 Q HA -0.114 4.222 4.340 -0.006 0.000 0.305 202 Q C -1.741 174.126 176.000 -0.222 0.000 1.345 202 Q CA 0.865 56.452 55.803 -0.360 0.000 0.854 202 Q CB -1.677 26.957 28.738 -0.173 0.000 1.162 202 Q HN 0.501 nan 8.270 nan 0.000 0.440 203 P HA -0.163 nan 4.420 nan 0.000 0.216 203 P C 1.176 178.358 177.300 -0.197 0.000 1.153 203 P CA 1.234 64.232 63.100 -0.170 0.000 0.848 203 P CB 0.106 31.710 31.700 -0.160 0.000 0.787 204 K N -1.004 119.210 120.400 -0.310 0.000 2.116 204 K HA -0.030 4.287 4.320 -0.006 0.000 0.203 204 K C 2.110 178.507 176.600 -0.339 0.000 1.052 204 K CA 0.633 56.596 56.287 -0.539 0.000 0.952 204 K CB -0.668 31.153 32.500 -1.133 0.000 0.729 204 K HN 0.024 nan 8.250 nan 0.000 0.446 205 L N 1.400 122.565 121.223 -0.096 0.000 2.156 205 L HA -0.086 4.251 4.340 -0.006 0.000 0.208 205 L C 1.993 178.960 176.870 0.161 0.000 1.095 205 L CA 1.128 56.089 54.840 0.201 0.000 0.770 205 L CB -0.372 41.812 42.059 0.209 0.000 0.914 205 L HN 0.059 nan 8.230 nan 0.000 0.439 206 L N -0.185 121.060 121.223 0.037 0.000 2.017 206 L HA -0.219 4.117 4.340 -0.006 0.000 0.208 206 L C 2.551 179.444 176.870 0.039 0.000 1.073 206 L CA 1.980 56.834 54.840 0.024 0.000 0.745 206 L CB -0.802 41.235 42.059 -0.036 0.000 0.894 206 L HN 0.297 nan 8.230 nan 0.000 0.432 207 K N -1.477 118.933 120.400 0.017 0.000 2.063 207 K HA -0.258 4.059 4.320 -0.006 0.000 0.208 207 K C 2.204 178.868 176.600 0.106 0.000 1.048 207 K CA 1.908 58.210 56.287 0.025 0.000 0.928 207 K CB -0.423 32.069 32.500 -0.013 0.000 0.713 207 K HN 0.331 nan 8.250 nan 0.000 0.442 208 F N 1.157 121.147 119.950 0.068 0.000 2.095 208 F HA -0.291 4.232 4.527 -0.006 0.000 0.298 208 F C 2.183 178.120 175.800 0.228 0.000 1.104 208 F CA 1.514 59.628 58.000 0.190 0.000 1.232 208 F CB -0.566 38.595 39.000 0.268 0.000 0.987 208 F HN 0.087 nan 8.300 nan 0.000 0.475 209 C N 0.463 119.848 119.300 0.142 0.000 2.429 209 C HA -0.198 4.259 4.460 -0.006 0.000 0.277 209 C C 2.725 177.695 174.990 -0.034 0.000 1.262 209 C CA 1.313 60.346 59.018 0.025 0.000 1.733 209 C CB -1.321 26.480 27.740 0.102 0.000 2.010 209 C HN 0.563 nan 8.230 nan 0.000 0.483 210 Q N 0.140 119.927 119.800 -0.022 0.000 2.096 210 Q HA -0.269 4.067 4.340 -0.006 0.000 0.204 210 Q C 2.193 178.131 176.000 -0.104 0.000 0.982 210 Q CA 1.633 57.405 55.803 -0.052 0.000 0.850 210 Q CB -0.257 28.455 28.738 -0.044 0.000 0.901 210 Q HN 0.731 nan 8.270 nan 0.000 0.422 211 Q N -0.655 119.057 119.800 -0.147 0.000 2.291 211 Q HA -0.117 4.220 4.340 -0.006 0.000 0.206 211 Q C 0.825 176.528 176.000 -0.495 0.000 0.976 211 Q CA 0.768 56.396 55.803 -0.292 0.000 0.875 211 Q CB 0.214 28.760 28.738 -0.320 0.000 0.927 211 Q HN 0.524 nan 8.270 nan 0.000 0.450 212 H N -0.177 118.708 119.070 -0.308 0.000 2.528 212 H HA 0.082 4.635 4.556 -0.006 0.000 0.282 212 H C -0.531 174.705 175.328 -0.153 0.000 1.097 212 H CA -0.058 55.831 56.048 -0.265 0.000 1.121 212 H CB 0.714 30.229 29.762 -0.412 0.000 1.590 212 H HN 0.205 nan 8.280 nan 0.000 0.553 213 D N 1.034 121.400 120.400 -0.057 0.000 2.723 213 D HA -0.174 4.463 4.640 -0.006 0.000 0.236 213 D C -0.048 176.250 176.300 -0.005 0.000 1.138 213 D CA 0.650 54.631 54.000 -0.031 0.000 0.676 213 D CB -1.591 39.193 40.800 -0.026 0.000 1.069 213 D HN 0.488 nan 8.370 nan 0.000 0.430 214 I N 0.266 120.834 120.570 -0.003 0.000 2.378 214 I HA 0.248 4.415 4.170 -0.006 0.000 0.291 214 I C 0.666 176.792 176.117 0.015 0.000 0.992 214 I CA -1.017 60.290 61.300 0.011 0.000 1.154 214 I CB 2.031 40.037 38.000 0.011 0.000 1.315 214 I HN -0.303 nan 8.210 nan 0.000 0.448 215 V N 6.811 126.738 119.914 0.022 0.000 2.546 215 V HA 0.308 4.424 4.120 -0.006 0.000 0.284 215 V C 0.443 176.559 176.094 0.037 0.000 1.050 215 V CA -0.461 61.851 62.300 0.020 0.000 0.981 215 V CB 1.608 33.440 31.823 0.015 0.000 0.990 215 V HN 0.455 nan 8.190 nan 0.000 0.474 216 I N 3.668 124.257 120.570 0.031 0.000 2.395 216 I HA 0.229 4.395 4.170 -0.006 0.000 0.289 216 I C 0.392 176.543 176.117 0.056 0.000 1.023 216 I CA 0.133 61.461 61.300 0.047 0.000 1.350 216 I CB 1.580 39.601 38.000 0.034 0.000 1.409 216 I HN 0.578 nan 8.210 nan 0.000 0.507 217 T N 5.984 120.593 114.554 0.092 0.000 2.749 217 T HA 0.406 4.753 4.350 -0.006 0.000 0.287 217 T C 0.242 175.014 174.700 0.119 0.000 0.970 217 T CA -0.461 61.712 62.100 0.123 0.000 0.980 217 T CB 1.232 70.210 68.868 0.183 0.000 0.924 217 T HN 0.683 nan 8.240 nan 0.000 0.456 218 A N 4.449 127.329 122.820 0.100 0.000 2.437 218 A HA 0.511 4.827 4.320 -0.006 0.000 0.303 218 A C -0.003 177.679 177.584 0.163 0.000 1.324 218 A CA -0.636 51.451 52.037 0.083 0.000 0.983 218 A CB -0.642 18.403 19.000 0.075 0.000 1.142 218 A HN 0.806 nan 8.150 nan 0.000 0.541 219 Y N 1.369 121.745 120.300 0.127 0.000 2.295 219 Y HA 0.463 5.010 4.550 -0.005 0.000 0.331 219 Y C 0.692 176.673 175.900 0.135 0.000 1.311 219 Y CA -1.133 57.036 58.100 0.117 0.000 1.430 219 Y CB 0.038 38.566 38.460 0.114 0.000 1.339 219 Y HN 0.703 nan 8.280 nan 0.000 0.552 220 S N 1.443 117.396 115.700 0.422 0.000 3.491 220 S HA -0.131 4.336 4.470 -0.006 0.000 0.371 220 S C -1.728 173.013 174.600 0.236 0.000 0.980 220 S CA 0.705 59.070 58.200 0.275 0.000 1.204 220 S CB -1.316 62.096 63.200 0.352 0.000 0.915 220 S HN 0.847 nan 8.310 nan 0.000 0.482 221 P HA 0.033 nan 4.420 nan 0.000 0.233 221 P C 0.797 178.169 177.300 0.120 0.000 1.167 221 P CA 0.636 63.849 63.100 0.189 0.000 0.770 221 P CB 0.036 31.817 31.700 0.136 0.000 0.837 222 L N -1.523 119.721 121.223 0.034 0.000 2.667 222 L HA 0.384 4.720 4.340 -0.006 0.000 0.232 222 L C 1.364 178.120 176.870 -0.190 0.000 1.138 222 L CA 0.462 55.269 54.840 -0.055 0.000 0.921 222 L CB -0.589 41.440 42.059 -0.050 0.000 1.180 222 L HN 0.063 nan 8.230 nan 0.000 0.487 223 G N 0.820 109.468 108.800 -0.253 0.000 2.141 223 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.231 223 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.231 223 G C 0.357 174.860 174.900 -0.662 0.000 0.984 223 G CA 0.555 45.291 45.100 -0.608 0.000 0.660 223 G HN 0.626 nan 8.290 nan 0.000 0.525 224 T N -4.073 110.306 114.554 -0.292 0.000 0.541 224 T HA 0.065 4.412 4.350 -0.006 0.000 0.774 224 T C 1.392 175.967 174.700 -0.209 0.000 0.992 224 T CA 1.207 63.186 62.100 -0.201 0.000 4.077 224 T CB -1.340 67.423 68.868 -0.175 0.000 2.303 224 T HN 2.055 nan 8.240 nan 0.000 0.398 225 S N 0.750 116.372 115.700 -0.131 0.000 2.607 225 S HA 0.102 4.568 4.470 -0.006 0.000 0.224 225 S C 1.152 175.695 174.600 -0.095 0.000 0.969 225 S CA 0.710 58.848 58.200 -0.103 0.000 0.927 225 S CB -0.712 62.453 63.200 -0.059 0.000 0.772 225 S HN 1.198 nan 8.310 nan 0.000 0.533 226 R N 0.596 121.025 120.500 -0.119 0.000 3.532 226 R HA -0.110 4.227 4.340 -0.006 0.000 0.284 226 R C -0.753 175.542 176.300 -0.009 0.000 1.140 226 R CA 0.620 56.666 56.100 -0.089 0.000 0.768 226 R CB -2.562 27.670 30.300 -0.113 0.000 1.252 226 R HN 0.571 nan 8.270 nan 0.000 0.454 227 N N 1.380 120.101 118.700 0.035 0.000 2.430 227 N HA 0.119 4.856 4.740 -0.006 0.000 0.265 227 N C -1.596 173.966 175.510 0.088 0.000 1.100 227 N CA -2.106 50.992 53.050 0.079 0.000 0.961 227 N CB 1.191 39.767 38.487 0.149 0.000 1.075 227 N HN -0.114 nan 8.380 nan 0.000 0.478 228 P HA 0.008 nan 4.420 nan 0.000 0.228 228 P C 1.257 178.536 177.300 -0.034 0.000 1.151 228 P CA 0.770 63.880 63.100 0.016 0.000 0.770 228 P CB 0.281 31.982 31.700 0.002 0.000 0.786 229 I N -3.150 117.381 120.570 -0.064 0.000 2.394 229 I HA -0.140 4.027 4.170 -0.006 0.000 0.251 229 I C 1.359 177.203 176.117 -0.454 0.000 1.136 229 I CA 1.613 62.741 61.300 -0.286 0.000 1.425 229 I CB -0.351 37.443 38.000 -0.344 0.000 1.079 229 I HN 0.065 nan 8.210 nan 0.000 0.425 230 W N -0.935 120.328 121.300 -0.062 0.000 2.773 230 W HA 0.289 4.945 4.660 -0.006 0.000 0.297 230 W C 0.186 176.691 176.519 -0.023 0.000 1.050 230 W CA -0.028 57.270 57.345 -0.078 0.000 1.467 230 W CB 0.362 29.755 29.460 -0.110 0.000 0.977 230 W HN -0.372 nan 8.180 nan 0.000 0.573 231 V N 2.145 122.177 119.914 0.197 0.000 2.483 231 V HA 0.164 4.281 4.120 -0.006 0.000 0.295 231 V C 0.063 176.249 176.094 0.153 0.000 1.035 231 V CA -0.878 61.529 62.300 0.178 0.000 0.896 231 V CB 1.451 33.346 31.823 0.119 0.000 0.986 231 V HN -0.094 nan 8.190 nan 0.000 0.447 232 N N 3.771 122.591 118.700 0.200 0.000 2.744 232 N HA -0.015 4.722 4.740 -0.006 0.000 0.290 232 N C 0.933 176.577 175.510 0.223 0.000 1.206 232 N CA 0.051 53.200 53.050 0.165 0.000 1.119 232 N CB 0.520 39.078 38.487 0.118 0.000 1.449 232 N HN 0.607 nan 8.380 nan 0.000 0.514 233 V N 0.415 120.421 119.914 0.153 0.000 3.444 233 V HA -0.070 4.047 4.120 -0.006 0.000 0.271 233 V C 1.815 177.984 176.094 0.126 0.000 1.188 233 V CA 1.254 63.640 62.300 0.144 0.000 1.168 233 V CB -1.175 30.694 31.823 0.077 0.000 0.810 233 V HN 0.558 nan 8.190 nan 0.000 0.500 234 S N -0.364 115.397 115.700 0.100 0.000 2.481 234 S HA -0.003 4.464 4.470 -0.006 0.000 0.231 234 S C 1.250 175.897 174.600 0.079 0.000 0.996 234 S CA 0.842 59.084 58.200 0.069 0.000 0.942 234 S CB -0.408 62.815 63.200 0.039 0.000 0.768 234 S HN 0.625 nan 8.310 nan 0.000 0.520 235 S N 3.421 119.197 115.700 0.127 0.000 2.562 235 S HA 0.495 4.962 4.470 -0.006 0.000 0.275 235 S C -2.516 172.256 174.600 0.286 0.000 1.281 235 S CA -1.800 56.470 58.200 0.116 0.000 1.045 235 S CB 0.585 63.748 63.200 -0.061 0.000 0.962 235 S HN 0.271 nan 8.310 nan 0.000 0.503 236 P HA 0.302 nan 4.420 nan 0.000 0.274 236 P C -2.836 174.699 177.300 0.392 0.000 1.246 236 P CA -1.830 61.428 63.100 0.263 0.000 0.795 236 P CB -0.780 31.036 31.700 0.193 0.000 1.006 237 P HA 0.065 nan 4.420 nan 0.000 0.271 237 P C 0.982 178.329 177.300 0.077 0.000 1.233 237 P CA -0.141 63.007 63.100 0.079 0.000 0.764 237 P CB 0.160 31.865 31.700 0.008 0.000 0.825 238 L N 5.147 126.343 121.223 -0.044 0.000 2.043 238 L HA -0.185 4.152 4.340 -0.006 0.000 0.212 238 L C 1.657 178.407 176.870 -0.199 0.000 1.075 238 L CA 1.944 56.608 54.840 -0.292 0.000 0.752 238 L CB -0.826 40.993 42.059 -0.400 0.000 0.891 238 L HN 0.351 nan 8.230 nan 0.000 0.432 239 L N -0.801 120.342 121.223 -0.133 0.000 2.552 239 L HA -0.038 4.299 4.340 -0.006 0.000 0.227 239 L C 1.597 178.440 176.870 -0.044 0.000 1.146 239 L CA 0.230 55.017 54.840 -0.089 0.000 0.858 239 L CB -0.530 41.481 42.059 -0.080 0.000 0.969 239 L HN 0.188 nan 8.230 nan 0.000 0.451 240 K N -0.042 120.347 120.400 -0.018 0.000 2.374 240 K HA 0.082 4.399 4.320 -0.006 0.000 0.196 240 K C -0.090 176.533 176.600 0.039 0.000 1.023 240 K CA -0.044 56.251 56.287 0.013 0.000 1.103 240 K CB -0.215 32.301 32.500 0.027 0.000 0.848 240 K HN 0.196 nan 8.250 nan 0.000 0.528 241 D N 0.507 120.934 120.400 0.044 0.000 2.487 241 D HA 0.015 4.651 4.640 -0.006 0.000 0.243 241 D C 1.203 177.536 176.300 0.055 0.000 1.154 241 D CA 0.121 54.177 54.000 0.094 0.000 0.876 241 D CB 1.024 41.875 40.800 0.085 0.000 1.161 241 D HN 0.147 nan 8.370 nan 0.000 0.478 242 A N 3.863 126.718 122.820 0.060 0.000 1.883 242 A HA -0.186 4.131 4.320 -0.006 0.000 0.217 242 A C 1.902 179.502 177.584 0.026 0.000 1.186 242 A CA 1.105 53.162 52.037 0.034 0.000 0.624 242 A CB -0.705 18.314 19.000 0.031 0.000 0.822 242 A HN 0.671 nan 8.150 nan 0.000 0.444 243 L N -0.078 121.165 121.223 0.034 0.000 2.017 243 L HA -0.105 4.231 4.340 -0.006 0.000 0.208 243 L C 2.321 179.201 176.870 0.017 0.000 1.073 243 L CA 1.693 56.547 54.840 0.023 0.000 0.745 243 L CB -0.683 41.391 42.059 0.026 0.000 0.894 243 L HN 0.423 nan 8.230 nan 0.000 0.432 244 L N -0.437 120.792 121.223 0.011 0.000 2.079 244 L HA -0.244 4.093 4.340 -0.006 0.000 0.210 244 L C 2.357 179.231 176.870 0.007 0.000 1.081 244 L CA 1.437 56.276 54.840 -0.001 0.000 0.752 244 L CB -0.796 41.245 42.059 -0.031 0.000 0.896 244 L HN 0.428 nan 8.230 nan 0.000 0.433 245 N N -0.354 118.348 118.700 0.004 0.000 2.270 245 N HA -0.126 4.611 4.740 -0.006 0.000 0.181 245 N C 2.099 177.609 175.510 -0.002 0.000 1.016 245 N CA 1.628 54.678 53.050 -0.001 0.000 0.870 245 N CB 0.022 38.508 38.487 -0.002 0.000 0.979 245 N HN 0.397 nan 8.380 nan 0.000 0.431 246 S N 1.308 117.009 115.700 0.002 0.000 2.383 246 S HA -0.005 4.461 4.470 -0.006 0.000 0.227 246 S C 2.198 176.796 174.600 -0.003 0.000 1.026 246 S CA 0.486 58.682 58.200 -0.006 0.000 0.981 246 S CB -0.684 62.513 63.200 -0.004 0.000 0.818 246 S HN 0.193 nan 8.310 nan 0.000 0.472 247 L N 1.619 122.856 121.223 0.023 0.000 2.046 247 L HA -0.014 4.323 4.340 -0.006 0.000 0.208 247 L C 3.042 179.962 176.870 0.085 0.000 1.077 247 L CA 1.264 56.144 54.840 0.067 0.000 0.747 247 L CB -1.469 40.657 42.059 0.112 0.000 0.896 247 L HN 0.531 nan 8.230 nan 0.000 0.432 248 G N 0.392 109.220 108.800 0.046 0.000 2.469 248 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.219 248 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.219 248 G C 1.649 176.534 174.900 -0.025 0.000 1.150 248 G CA 0.670 45.776 45.100 0.010 0.000 0.763 248 G HN 0.355 nan 8.290 nan 0.000 0.561 249 K N 0.142 120.519 120.400 -0.038 0.000 2.209 249 K HA -0.022 4.294 4.320 -0.006 0.000 0.204 249 K C 2.596 179.124 176.600 -0.121 0.000 1.048 249 K CA 0.618 56.866 56.287 -0.066 0.000 0.940 249 K CB -0.121 32.347 32.500 -0.053 0.000 0.729 249 K HN 0.230 nan 8.250 nan 0.000 0.451 250 R N -0.311 120.081 120.500 -0.181 0.000 2.152 250 R HA -0.114 4.223 4.340 -0.006 0.000 0.232 250 R C 0.962 176.918 176.300 -0.574 0.000 1.117 250 R CA 1.271 57.127 56.100 -0.405 0.000 0.981 250 R CB -0.017 29.935 30.300 -0.580 0.000 0.870 250 R HN 0.326 nan 8.270 nan 0.000 0.451 251 Y N -1.042 119.182 120.300 -0.127 0.000 2.557 251 Y HA 0.185 4.732 4.550 -0.005 0.000 0.247 251 Y C 0.190 175.952 175.900 -0.230 0.000 1.164 251 Y CA -0.711 57.267 58.100 -0.202 0.000 1.218 251 Y CB 0.461 38.676 38.460 -0.408 0.000 1.210 251 Y HN -0.011 nan 8.280 nan 0.000 0.529 252 N N 1.472 120.128 118.700 -0.074 0.000 2.738 252 N HA -0.194 4.542 4.740 -0.006 0.000 0.249 252 N C -1.205 174.234 175.510 -0.118 0.000 1.047 252 N CA 0.558 53.562 53.050 -0.078 0.000 0.707 252 N CB -0.590 37.865 38.487 -0.054 0.000 0.937 252 N HN 0.110 nan 8.380 nan 0.000 0.545 253 K N -0.365 119.943 120.400 -0.153 0.000 2.340 253 K HA 0.526 4.842 4.320 -0.006 0.000 0.244 253 K C 0.475 177.014 176.600 -0.102 0.000 0.973 253 K CA -0.396 55.770 56.287 -0.201 0.000 0.828 253 K CB 1.123 33.349 32.500 -0.456 0.000 1.226 253 K HN 0.316 nan 8.250 nan 0.000 0.437 254 T N -2.330 112.181 114.554 -0.071 0.000 2.874 254 T HA 0.339 4.686 4.350 -0.006 0.000 0.281 254 T C 1.442 176.129 174.700 -0.021 0.000 0.994 254 T CA -0.158 61.921 62.100 -0.036 0.000 1.015 254 T CB 1.214 70.070 68.868 -0.021 0.000 1.028 254 T HN 0.486 nan 8.240 nan 0.000 0.523 255 A N 1.105 123.916 122.820 -0.016 0.000 1.948 255 A HA 0.061 4.377 4.320 -0.006 0.000 0.220 255 A C 2.633 180.213 177.584 -0.007 0.000 1.177 255 A CA 2.126 54.155 52.037 -0.013 0.000 0.636 255 A CB -1.605 17.378 19.000 -0.027 0.000 0.815 255 A HN 1.260 nan 8.150 nan 0.000 0.449 256 A N -0.840 121.974 122.820 -0.010 0.000 1.877 256 A HA -0.237 4.079 4.320 -0.006 0.000 0.216 256 A C 2.124 179.722 177.584 0.023 0.000 1.186 256 A CA 1.749 53.786 52.037 -0.000 0.000 0.620 256 A CB -0.601 18.400 19.000 0.001 0.000 0.822 256 A HN 0.664 nan 8.150 nan 0.000 0.443 257 Q N -0.747 119.068 119.800 0.026 0.000 2.124 257 Q HA -0.109 4.228 4.340 -0.006 0.000 0.202 257 Q C 1.995 178.085 176.000 0.149 0.000 0.977 257 Q CA 1.191 57.031 55.803 0.061 0.000 0.850 257 Q CB -0.238 28.512 28.738 0.021 0.000 0.901 257 Q HN 0.601 nan 8.270 nan 0.000 0.429 258 I N 0.012 120.659 120.570 0.127 0.000 2.179 258 I HA -0.208 3.958 4.170 -0.006 0.000 0.242 258 I C 2.258 178.460 176.117 0.142 0.000 1.088 258 I CA 1.125 62.535 61.300 0.183 0.000 1.357 258 I CB -0.986 37.084 38.000 0.117 0.000 1.051 258 I HN 0.072 nan 8.210 nan 0.000 0.409 259 V N 0.963 120.928 119.914 0.085 0.000 2.407 259 V HA -0.229 3.887 4.120 -0.006 0.000 0.248 259 V C 2.548 178.731 176.094 0.149 0.000 1.055 259 V CA 1.338 63.699 62.300 0.101 0.000 1.049 259 V CB -0.353 31.492 31.823 0.037 0.000 0.662 259 V HN 0.320 nan 8.190 nan 0.000 0.455 260 L N -0.599 120.669 121.223 0.076 0.000 2.072 260 L HA -0.117 4.220 4.340 -0.006 0.000 0.205 260 L C 2.698 179.536 176.870 -0.053 0.000 1.079 260 L CA 1.439 56.286 54.840 0.012 0.000 0.752 260 L CB -0.564 41.473 42.059 -0.037 0.000 0.906 260 L HN 0.234 nan 8.230 nan 0.000 0.436 261 R N 0.390 120.850 120.500 -0.066 0.000 2.096 261 R HA -0.235 4.101 4.340 -0.006 0.000 0.235 261 R C 2.187 178.419 176.300 -0.113 0.000 1.127 261 R CA 1.581 57.554 56.100 -0.212 0.000 0.968 261 R CB -0.846 29.239 30.300 -0.357 0.000 0.861 261 R HN 0.242 nan 8.270 nan 0.000 0.440 262 F N 1.135 121.019 119.950 -0.110 0.000 2.043 262 F HA -0.268 4.256 4.527 -0.006 0.000 0.297 262 F C 1.778 177.536 175.800 -0.071 0.000 1.121 262 F CA 2.147 60.103 58.000 -0.073 0.000 1.199 262 F CB -0.648 38.338 39.000 -0.023 0.000 0.968 262 F HN 0.116 nan 8.300 nan 0.000 0.478 263 N N 0.999 119.589 118.700 -0.184 0.000 2.171 263 N HA -0.133 4.604 4.740 -0.006 0.000 0.184 263 N C 2.082 177.442 175.510 -0.250 0.000 1.021 263 N CA 1.785 54.640 53.050 -0.324 0.000 0.854 263 N CB -0.539 37.901 38.487 -0.079 0.000 0.994 263 N HN 0.652 nan 8.380 nan 0.000 0.426 264 I N -0.654 119.809 120.570 -0.178 0.000 2.394 264 I HA -0.176 3.991 4.170 -0.006 0.000 0.251 264 I C 2.164 178.180 176.117 -0.168 0.000 1.136 264 I CA 1.336 62.547 61.300 -0.149 0.000 1.425 264 I CB -0.389 37.518 38.000 -0.156 0.000 1.079 264 I HN 0.012 nan 8.210 nan 0.000 0.425 265 Q N 1.986 121.656 119.800 -0.218 0.000 2.369 265 Q HA -0.086 4.251 4.340 -0.006 0.000 0.206 265 Q C 1.760 177.643 176.000 -0.195 0.000 0.963 265 Q CA 0.899 56.585 55.803 -0.195 0.000 0.894 265 Q CB 0.078 28.695 28.738 -0.202 0.000 0.965 265 Q HN 0.687 nan 8.270 nan 0.000 0.475 266 R N -1.682 118.660 120.500 -0.264 0.000 2.515 266 R HA 0.276 4.613 4.340 -0.006 0.000 0.294 266 R C 0.609 176.809 176.300 -0.166 0.000 1.021 266 R CA 0.509 56.471 56.100 -0.230 0.000 1.081 266 R CB 0.251 30.354 30.300 -0.328 0.000 1.263 266 R HN 0.160 nan 8.270 nan 0.000 0.557 267 G N 0.638 109.359 108.800 -0.132 0.000 2.136 267 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.242 267 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.242 267 G C -0.102 174.755 174.900 -0.072 0.000 0.989 267 G CA 0.072 45.122 45.100 -0.085 0.000 0.682 267 G HN 0.205 nan 8.290 nan 0.000 0.522 268 V N 1.269 121.126 119.914 -0.095 0.000 2.370 268 V HA 0.492 4.609 4.120 -0.006 0.000 0.279 268 V C 1.077 177.155 176.094 -0.027 0.000 1.029 268 V CA -0.780 61.483 62.300 -0.062 0.000 0.870 268 V CB 1.719 33.486 31.823 -0.092 0.000 0.984 268 V HN 0.256 nan 8.190 nan 0.000 0.451 269 V N 6.339 126.264 119.914 0.018 0.000 2.655 269 V HA 0.206 4.323 4.120 -0.006 0.000 0.300 269 V C 0.218 176.352 176.094 0.067 0.000 1.044 269 V CA -0.007 62.330 62.300 0.061 0.000 1.095 269 V CB 1.423 33.312 31.823 0.110 0.000 0.952 269 V HN 0.751 nan 8.190 nan 0.000 0.485 270 V N 4.106 124.055 119.914 0.060 0.000 2.555 270 V HA 0.699 4.816 4.120 -0.006 0.000 0.302 270 V C -0.241 175.890 176.094 0.063 0.000 1.038 270 V CA -0.679 61.657 62.300 0.061 0.000 0.887 270 V CB 1.643 33.486 31.823 0.032 0.000 0.991 270 V HN 0.784 nan 8.190 nan 0.000 0.434 271 I N 1.069 121.688 120.570 0.082 0.000 2.954 271 I HA 0.523 4.689 4.170 -0.006 0.000 0.312 271 I C -2.545 173.627 176.117 0.093 0.000 1.391 271 I CA -1.896 59.438 61.300 0.057 0.000 0.906 271 I CB 1.112 39.135 38.000 0.038 0.000 2.079 271 I HN 0.395 nan 8.210 nan 0.000 0.618 272 P HA 0.005 nan 4.420 nan 0.000 0.268 272 P C -0.574 176.771 177.300 0.076 0.000 1.204 272 P CA 0.086 63.242 63.100 0.094 0.000 0.768 272 P CB 1.140 32.907 31.700 0.112 0.000 0.842 273 K N 2.252 122.663 120.400 0.018 0.000 2.183 273 K HA 0.396 4.712 4.320 -0.006 0.000 0.274 273 K C -0.905 175.666 176.600 -0.047 0.000 1.009 273 K CA -0.312 55.953 56.287 -0.038 0.000 0.888 273 K CB 0.731 33.145 32.500 -0.143 0.000 1.078 273 K HN 0.416 nan 8.250 nan 0.000 0.459 274 S N 4.679 120.381 115.700 0.004 0.000 2.572 274 S HA 0.472 4.939 4.470 -0.006 0.000 0.274 274 S C -0.582 174.171 174.600 0.254 0.000 1.150 274 S CA -0.651 57.573 58.200 0.040 0.000 0.944 274 S CB 0.533 63.776 63.200 0.071 0.000 1.071 274 S HN 0.601 nan 8.310 nan 0.000 0.479 275 F N 3.088 123.009 119.950 -0.049 0.000 2.684 275 F HA 0.313 4.837 4.527 -0.005 0.000 0.298 275 F C 1.108 176.883 175.800 -0.042 0.000 1.120 275 F CA -0.632 57.334 58.000 -0.057 0.000 1.332 275 F CB 0.417 39.379 39.000 -0.064 0.000 0.986 275 F HN 0.476 nan 8.300 nan 0.000 0.524 276 N N 1.868 120.654 118.700 0.143 0.000 2.408 276 N HA 0.099 4.835 4.740 -0.006 0.000 0.280 276 N C 0.782 176.327 175.510 0.058 0.000 1.002 276 N CA -0.182 52.914 53.050 0.077 0.000 0.907 276 N CB 2.007 40.527 38.487 0.055 0.000 1.161 276 N HN 0.267 nan 8.380 nan 0.000 0.488 277 L N 4.311 125.556 121.223 0.037 0.000 2.043 277 L HA -0.132 4.205 4.340 -0.006 0.000 0.212 277 L C 1.767 178.666 176.870 0.048 0.000 1.075 277 L CA 1.868 56.727 54.840 0.030 0.000 0.752 277 L CB -0.131 41.937 42.059 0.016 0.000 0.891 277 L HN 0.564 nan 8.230 nan 0.000 0.432 278 E N 0.038 120.265 120.200 0.046 0.000 2.106 278 E HA -0.149 4.198 4.350 -0.006 0.000 0.192 278 E C 2.388 179.029 176.600 0.068 0.000 0.984 278 E CA 1.184 57.615 56.400 0.052 0.000 0.806 278 E CB -0.251 29.472 29.700 0.038 0.000 0.750 278 E HN 0.577 nan 8.360 nan 0.000 0.458 279 R N 0.144 120.684 120.500 0.066 0.000 2.093 279 R HA 0.101 4.438 4.340 -0.006 0.000 0.224 279 R C 2.572 178.944 176.300 0.121 0.000 1.101 279 R CA 0.547 56.693 56.100 0.077 0.000 0.979 279 R CB -0.269 30.063 30.300 0.054 0.000 0.877 279 R HN 0.170 nan 8.270 nan 0.000 0.441 280 I N 1.290 121.934 120.570 0.123 0.000 2.151 280 I HA -0.347 3.820 4.170 -0.006 0.000 0.243 280 I C 2.131 178.431 176.117 0.306 0.000 1.080 280 I CA 1.647 63.054 61.300 0.177 0.000 1.339 280 I CB -0.223 37.814 38.000 0.062 0.000 1.039 280 I HN 0.141 nan 8.210 nan 0.000 0.409 281 K N 0.320 120.847 120.400 0.212 0.000 2.057 281 K HA -0.212 4.104 4.320 -0.006 0.000 0.206 281 K C 2.075 178.806 176.600 0.218 0.000 1.050 281 K CA 1.342 57.765 56.287 0.226 0.000 0.935 281 K CB -0.198 32.388 32.500 0.144 0.000 0.715 281 K HN 0.320 nan 8.250 nan 0.000 0.439 282 E N 1.295 121.586 120.200 0.153 0.000 2.049 282 E HA -0.245 4.102 4.350 -0.006 0.000 0.198 282 E C 1.556 178.224 176.600 0.113 0.000 1.007 282 E CA 1.474 57.938 56.400 0.108 0.000 0.809 282 E CB 0.046 29.790 29.700 0.073 0.000 0.749 282 E HN 0.207 nan 8.360 nan 0.000 0.450 283 N N -0.208 118.585 118.700 0.155 0.000 2.364 283 N HA -0.150 4.587 4.740 -0.006 0.000 0.183 283 N C 1.329 176.884 175.510 0.075 0.000 1.022 283 N CA 0.748 53.877 53.050 0.131 0.000 0.883 283 N CB -0.348 38.262 38.487 0.205 0.000 0.965 283 N HN 0.237 nan 8.380 nan 0.000 0.438 284 F N 1.614 121.532 119.950 -0.053 0.000 2.710 284 F HA 0.106 4.630 4.527 -0.005 0.000 0.298 284 F C 0.545 176.258 175.800 -0.145 0.000 1.137 284 F CA 0.268 58.134 58.000 -0.224 0.000 1.444 284 F CB 0.212 39.067 39.000 -0.241 0.000 1.111 284 F HN -0.134 nan 8.300 nan 0.000 0.580 285 Q N 2.241 122.023 119.800 -0.031 0.000 3.181 285 Q HA 0.186 4.523 4.340 -0.006 0.000 0.293 285 Q C 0.668 176.597 176.000 -0.119 0.000 1.406 285 Q CA 0.276 56.055 55.803 -0.041 0.000 1.026 285 Q CB -0.635 28.140 28.738 0.061 0.000 1.630 285 Q HN 0.692 nan 8.270 nan 0.000 0.553 286 I N -4.439 115.851 120.570 -0.468 0.000 3.817 286 I HA 0.286 4.453 4.170 -0.006 0.000 0.325 286 I C -0.305 175.344 176.117 -0.781 0.000 1.550 286 I CA -0.236 60.777 61.300 -0.478 0.000 1.100 286 I CB 0.106 37.742 38.000 -0.607 0.000 1.216 286 I HN -0.090 nan 8.210 nan 0.000 0.481 287 F N 1.705 121.526 119.950 -0.215 0.000 2.706 287 F HA 0.188 4.711 4.527 -0.006 0.000 0.313 287 F C 1.382 177.116 175.800 -0.110 0.000 1.096 287 F CA -0.360 57.505 58.000 -0.226 0.000 1.219 287 F CB 0.217 39.062 39.000 -0.257 0.000 1.051 287 F HN 0.189 nan 8.300 nan 0.000 0.568 288 D N 0.132 120.610 120.400 0.129 0.000 2.388 288 D HA 0.104 4.740 4.640 -0.006 0.000 0.221 288 D C 0.051 176.486 176.300 0.225 0.000 1.133 288 D CA 0.051 54.143 54.000 0.153 0.000 0.831 288 D CB -0.564 40.323 40.800 0.146 0.000 0.962 288 D HN 0.215 nan 8.370 nan 0.000 0.502 289 F N -0.736 119.155 119.950 -0.099 0.000 2.779 289 F HA 0.719 5.243 4.527 -0.006 0.000 0.316 289 F C -1.347 174.319 175.800 -0.223 0.000 1.164 289 F CA -1.312 56.585 58.000 -0.172 0.000 0.924 289 F CB 0.989 39.827 39.000 -0.271 0.000 1.348 289 F HN -0.119 nan 8.300 nan 0.000 0.467 290 S N 0.763 116.170 115.700 -0.488 0.000 2.618 290 S HA 0.827 5.294 4.470 -0.006 0.000 0.277 290 S C -1.656 172.695 174.600 -0.414 0.000 1.138 290 S CA -0.977 56.897 58.200 -0.543 0.000 0.844 290 S CB 1.773 64.821 63.200 -0.254 0.000 1.127 290 S HN 0.899 nan 8.310 nan 0.000 0.474 291 L N 2.378 123.434 121.223 -0.279 0.000 2.307 291 L HA 0.526 4.863 4.340 -0.006 0.000 0.282 291 L C 1.032 177.913 176.870 0.019 0.000 1.051 291 L CA -0.687 54.113 54.840 -0.067 0.000 0.804 291 L CB 1.854 43.915 42.059 0.005 0.000 1.197 291 L HN 1.023 nan 8.230 nan 0.000 0.431 292 T N -2.040 112.581 114.554 0.111 0.000 2.748 292 T HA 0.061 4.408 4.350 -0.006 0.000 0.304 292 T C 1.017 175.757 174.700 0.067 0.000 1.041 292 T CA -0.638 61.516 62.100 0.090 0.000 1.033 292 T CB 0.911 69.847 68.868 0.114 0.000 0.995 292 T HN 0.529 nan 8.240 nan 0.000 0.536 293 E N 0.817 121.046 120.200 0.048 0.000 2.153 293 E HA -0.118 4.228 4.350 -0.006 0.000 0.194 293 E C 2.042 178.674 176.600 0.054 0.000 0.988 293 E CA 1.308 57.733 56.400 0.042 0.000 0.811 293 E CB -0.259 29.456 29.700 0.026 0.000 0.746 293 E HN 0.770 nan 8.360 nan 0.000 0.466 294 E N 0.786 121.019 120.200 0.055 0.000 2.106 294 E HA -0.126 4.221 4.350 -0.006 0.000 0.192 294 E C 1.957 178.596 176.600 0.065 0.000 0.984 294 E CA 0.910 57.342 56.400 0.052 0.000 0.806 294 E CB -0.092 29.636 29.700 0.046 0.000 0.750 294 E HN 0.343 nan 8.360 nan 0.000 0.458 295 E N -0.270 119.983 120.200 0.089 0.000 2.106 295 E HA -0.130 4.217 4.350 -0.006 0.000 0.192 295 E C 1.838 178.503 176.600 0.108 0.000 0.984 295 E CA 0.854 57.317 56.400 0.105 0.000 0.806 295 E CB -0.015 29.781 29.700 0.160 0.000 0.750 295 E HN 0.177 nan 8.360 nan 0.000 0.458 296 M N 0.769 120.450 119.600 0.135 0.000 2.108 296 M HA -0.178 4.298 4.480 -0.006 0.000 0.261 296 M C 1.921 178.329 176.300 0.180 0.000 1.066 296 M CA 1.637 57.068 55.300 0.218 0.000 1.107 296 M CB -0.671 32.025 32.600 0.159 0.000 1.356 296 M HN 0.003 nan 8.290 nan 0.000 0.406 297 K N -0.142 120.318 120.400 0.101 0.000 2.103 297 K HA -0.131 4.186 4.320 -0.006 0.000 0.204 297 K C 1.566 178.186 176.600 0.034 0.000 1.052 297 K CA 0.994 57.322 56.287 0.068 0.000 0.945 297 K CB -0.111 32.416 32.500 0.046 0.000 0.722 297 K HN 0.264 nan 8.250 nan 0.000 0.443 298 D N 1.088 121.502 120.400 0.025 0.000 2.123 298 D HA -0.153 4.483 4.640 -0.006 0.000 0.196 298 D C 1.838 178.110 176.300 -0.048 0.000 0.992 298 D CA 1.171 55.171 54.000 -0.000 0.000 0.833 298 D CB -0.089 40.718 40.800 0.011 0.000 0.954 298 D HN 0.204 nan 8.370 nan 0.000 0.455 299 I N 0.854 121.359 120.570 -0.108 0.000 2.333 299 I HA -0.145 4.022 4.170 -0.006 0.000 0.246 299 I C 2.237 178.136 176.117 -0.362 0.000 1.106 299 I CA 0.643 61.752 61.300 -0.318 0.000 1.411 299 I CB -0.140 37.492 38.000 -0.614 0.000 1.082 299 I HN -0.087 nan 8.210 nan 0.000 0.420 300 E N 1.191 121.279 120.200 -0.186 0.000 2.130 300 E HA -0.268 4.079 4.350 -0.006 0.000 0.196 300 E C 2.164 178.750 176.600 -0.023 0.000 0.998 300 E CA 1.452 57.852 56.400 0.000 0.000 0.806 300 E CB -0.227 29.545 29.700 0.120 0.000 0.738 300 E HN 0.526 nan 8.360 nan 0.000 0.459 301 A N 0.689 123.492 122.820 -0.027 0.000 2.209 301 A HA -0.045 4.271 4.320 -0.006 0.000 0.212 301 A C 1.931 179.506 177.584 -0.016 0.000 1.158 301 A CA 0.481 52.507 52.037 -0.018 0.000 0.742 301 A CB -0.325 18.668 19.000 -0.011 0.000 0.790 301 A HN 0.140 nan 8.150 nan 0.000 0.472 302 L N -0.378 120.837 121.223 -0.015 0.000 2.552 302 L HA -0.021 4.316 4.340 -0.006 0.000 0.227 302 L C 0.825 177.736 176.870 0.068 0.000 1.146 302 L CA -0.238 54.632 54.840 0.051 0.000 0.858 302 L CB -0.635 41.497 42.059 0.121 0.000 0.969 302 L HN 0.361 nan 8.230 nan 0.000 0.451 303 N N 1.522 120.238 118.700 0.026 0.000 2.359 303 N HA -0.099 4.638 4.740 -0.006 0.000 0.261 303 N C 0.642 176.136 175.510 -0.027 0.000 1.267 303 N CA 0.793 53.851 53.050 0.013 0.000 0.864 303 N CB 0.577 39.035 38.487 -0.048 0.000 1.063 303 N HN 0.109 nan 8.380 nan 0.000 0.474 304 K N 2.035 122.423 120.400 -0.021 0.000 2.355 304 K HA 0.127 4.444 4.320 -0.006 0.000 0.198 304 K C -0.138 176.460 176.600 -0.002 0.000 1.039 304 K CA -0.238 56.010 56.287 -0.066 0.000 1.075 304 K CB 0.193 32.590 32.500 -0.172 0.000 0.870 304 K HN 0.532 nan 8.250 nan 0.000 0.540 305 N N 0.759 119.484 118.700 0.042 0.000 2.725 305 N HA -0.141 4.596 4.740 -0.006 0.000 0.249 305 N C -1.534 174.157 175.510 0.301 0.000 1.103 305 N CA 0.553 53.685 53.050 0.136 0.000 0.707 305 N CB -1.054 37.452 38.487 0.032 0.000 1.043 305 N HN -0.064 nan 8.380 nan 0.000 0.553 306 V N 0.720 120.780 119.914 0.244 0.000 2.409 306 V HA 0.366 4.483 4.120 -0.006 0.000 0.291 306 V C 0.678 176.625 176.094 -0.246 0.000 1.020 306 V CA -0.713 61.578 62.300 -0.015 0.000 0.848 306 V CB 1.815 33.572 31.823 -0.111 0.000 0.990 306 V HN 0.077 nan 8.190 nan 0.000 0.430 307 R N 3.305 123.490 120.500 -0.525 0.000 2.390 307 R HA 0.366 4.702 4.340 -0.006 0.000 0.291 307 R C 0.388 176.492 176.300 -0.327 0.000 1.070 307 R CA -0.152 55.521 56.100 -0.711 0.000 1.014 307 R CB 0.802 30.634 30.300 -0.779 0.000 1.007 307 R HN 0.659 nan 8.270 nan 0.000 0.466 308 F N 0.808 120.734 119.950 -0.040 0.000 2.325 308 F HA -0.030 4.493 4.527 -0.006 0.000 0.299 308 F C 0.932 176.752 175.800 0.033 0.000 1.090 308 F CA 0.321 58.337 58.000 0.027 0.000 1.392 308 F CB 0.576 39.610 39.000 0.056 0.000 1.053 308 F HN 0.152 nan 8.300 nan 0.000 0.521 309 V N 0.894 120.914 119.914 0.177 0.000 2.266 309 V HA 0.126 4.242 4.120 -0.006 0.000 0.271 309 V C 0.222 176.416 176.094 0.167 0.000 1.032 309 V CA -0.387 62.042 62.300 0.215 0.000 0.806 309 V CB 0.806 32.825 31.823 0.328 0.000 1.052 309 V HN 0.212 nan 8.190 nan 0.000 0.449 310 E N 3.086 123.400 120.200 0.191 0.000 2.400 310 E HA 0.113 4.460 4.350 -0.006 0.000 0.195 310 E C 0.372 177.257 176.600 0.475 0.000 1.012 310 E CA -0.111 56.446 56.400 0.262 0.000 0.875 310 E CB 0.278 30.078 29.700 0.166 0.000 0.859 310 E HN 0.447 nan 8.360 nan 0.000 0.498 311 L N 0.711 122.149 121.223 0.359 0.000 3.781 311 L HA -0.248 4.089 4.340 -0.006 0.000 0.426 311 L C 0.838 177.785 176.870 0.129 0.000 1.197 311 L CA 0.579 55.575 54.840 0.260 0.000 0.907 311 L CB -1.960 40.398 42.059 0.499 0.000 1.812 311 L HN 0.278 nan 8.230 nan 0.000 0.956 312 L N -1.131 120.111 121.223 0.033 0.000 2.265 312 L HA -0.209 4.128 4.340 -0.006 0.000 0.215 312 L C 2.509 179.280 176.870 -0.165 0.000 1.117 312 L CA 1.612 56.421 54.840 -0.052 0.000 0.782 312 L CB -0.419 41.624 42.059 -0.026 0.000 0.914 312 L HN 0.663 nan 8.230 nan 0.000 0.441 313 M N -1.745 117.659 119.600 -0.327 0.000 2.358 313 M HA -0.185 4.291 4.480 -0.006 0.000 0.264 313 M C 0.887 176.973 176.300 -0.357 0.000 1.064 313 M CA 1.683 56.755 55.300 -0.380 0.000 1.093 313 M CB -0.783 31.445 32.600 -0.621 0.000 1.401 313 M HN 0.274 nan 8.290 nan 0.000 0.440 314 W N 2.629 123.847 121.300 -0.136 0.000 2.966 314 W HA 0.316 4.973 4.660 -0.005 0.000 0.406 314 W C 1.784 178.194 176.519 -0.182 0.000 1.027 314 W CA -0.430 56.859 57.345 -0.094 0.000 1.930 314 W CB -0.880 28.584 29.460 0.007 0.000 1.144 314 W HN 0.489 nan 8.180 nan 0.000 0.626 315 R N 1.137 121.457 120.500 -0.301 0.000 2.241 315 R HA -0.142 4.195 4.340 -0.006 0.000 0.224 315 R C 0.773 176.968 176.300 -0.176 0.000 1.101 315 R CA 1.947 57.554 56.100 -0.821 0.000 0.995 315 R CB -0.640 29.344 30.300 -0.526 0.000 0.870 315 R HN -0.012 nan 8.270 nan 0.000 0.463 316 D N -0.514 119.930 120.400 0.074 0.000 2.349 316 D HA -0.075 4.562 4.640 -0.006 0.000 0.214 316 D C 0.111 176.519 176.300 0.179 0.000 1.063 316 D CA -0.223 53.879 54.000 0.170 0.000 0.847 316 D CB -0.512 40.412 40.800 0.206 0.000 0.933 316 D HN 0.241 nan 8.370 nan 0.000 0.513 317 H N 1.639 120.701 119.070 -0.013 0.000 2.848 317 H HA 0.084 4.637 4.556 -0.006 0.000 0.341 317 H C -1.591 173.689 175.328 -0.080 0.000 1.060 317 H CA -1.051 54.815 56.048 -0.303 0.000 1.444 317 H CB 1.745 31.154 29.762 -0.587 0.000 1.446 317 H HN -0.188 nan 8.280 nan 0.000 0.583 318 P HA -0.109 nan 4.420 nan 0.000 0.221 318 P C 0.445 177.817 177.300 0.119 0.000 1.145 318 P CA 1.134 64.232 63.100 -0.003 0.000 0.795 318 P CB 0.412 32.047 31.700 -0.107 0.000 0.775 319 E N -2.119 118.272 120.200 0.319 0.000 2.499 319 E HA 0.065 4.412 4.350 -0.006 0.000 0.199 319 E C -0.205 176.343 176.600 -0.087 0.000 1.016 319 E CA -0.735 55.693 56.400 0.047 0.000 0.933 319 E CB -0.631 29.024 29.700 -0.075 0.000 1.050 319 E HN 0.377 nan 8.360 nan 0.000 0.462 320 Y N 3.365 123.598 120.300 -0.112 0.000 2.802 320 Y HA -0.038 4.509 4.550 -0.006 0.000 0.333 320 Y C -1.218 174.467 175.900 -0.358 0.000 1.244 320 Y CA -0.914 57.023 58.100 -0.271 0.000 1.558 320 Y CB 0.891 39.214 38.460 -0.228 0.000 1.233 320 Y HN -0.009 nan 8.280 nan 0.000 0.547 321 P HA -0.069 nan 4.420 nan 0.000 0.231 321 P C 0.354 177.336 177.300 -0.529 0.000 1.168 321 P CA 1.198 63.836 63.100 -0.770 0.000 0.779 321 P CB 0.056 31.241 31.700 -0.859 0.000 0.844 322 F N -1.596 117.811 119.950 -0.905 0.000 2.641 322 F HA 0.170 4.694 4.527 -0.006 0.000 0.302 322 F C 2.161 177.904 175.800 -0.094 0.000 1.098 322 F CA -0.507 57.232 58.000 -0.435 0.000 1.318 322 F CB -0.177 38.559 39.000 -0.438 0.000 1.035 322 F HN -0.028 nan 8.300 nan 0.000 0.551 323 H N -0.299 118.914 119.070 0.239 0.000 2.403 323 H HA 0.020 4.573 4.556 -0.005 0.000 0.298 323 H C 0.396 175.806 175.328 0.136 0.000 1.059 323 H CA 0.562 56.757 56.048 0.245 0.000 1.363 323 H CB -0.263 29.633 29.762 0.222 0.000 1.410 323 H HN 0.124 nan 8.280 nan 0.000 0.528 324 D N 1.100 121.615 120.400 0.193 0.000 2.382 324 D HA -0.058 4.579 4.640 -0.006 0.000 0.240 324 D C 1.542 177.906 176.300 0.107 0.000 1.146 324 D CA 0.105 54.156 54.000 0.085 0.000 0.897 324 D CB 1.171 41.953 40.800 -0.030 0.000 1.197 324 D HN 0.282 nan 8.370 nan 0.000 0.432 325 E N 0.988 121.244 120.200 0.094 0.000 2.070 325 E HA -0.195 4.151 4.350 -0.006 0.000 0.197 325 E C -0.117 176.641 176.600 0.264 0.000 1.004 325 E CA 1.385 57.889 56.400 0.173 0.000 0.805 325 E CB 0.207 30.034 29.700 0.212 0.000 0.744 325 E HN 0.634 nan 8.360 nan 0.000 0.451 326 Y N 0.000 120.304 120.300 0.007 0.000 2.660 326 Y HA 0.000 4.547 4.550 -0.006 0.000 0.201 326 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 326 Y CB 0.000 38.441 38.460 -0.031 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758