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 3bv7_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 0.000 176.292 176.300 -0.014 0.000 2.045 2 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 2 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 3 L N 1.794 123.023 121.223 0.010 0.000 2.453 3 L HA 0.369 3.664 4.340 -1.741 0.000 0.272 3 L C 0.700 177.525 176.870 -0.074 0.000 1.182 3 L CA 0.281 55.125 54.840 0.007 0.000 0.858 3 L CB 0.790 42.944 42.059 0.158 0.000 1.120 3 L HN 0.302 nan 8.230 nan 0.000 0.474 4 S N 1.212 116.729 115.700 -0.304 0.000 2.667 4 S HA 0.695 4.120 4.470 -1.741 0.000 0.292 4 S C 0.579 174.677 174.600 -0.838 0.000 1.126 4 S CA -0.290 57.668 58.200 -0.403 0.000 0.881 4 S CB 1.675 64.778 63.200 -0.161 0.000 1.132 4 S HN 0.602 nan 8.310 nan 0.000 0.492 5 A N 1.057 123.527 122.820 -0.583 0.000 1.883 5 A HA 0.179 3.454 4.320 -1.741 0.000 0.217 5 A C 2.287 179.878 177.584 0.011 0.000 1.186 5 A CA 2.030 53.831 52.037 -0.393 0.000 0.624 5 A CB -1.653 17.361 19.000 0.024 0.000 0.822 5 A HN 1.480 nan 8.150 nan 0.000 0.444 6 A N -1.696 121.107 122.820 -0.028 0.000 1.969 6 A HA 0.207 3.482 4.320 -1.741 0.000 0.218 6 A C 1.423 178.955 177.584 -0.087 0.000 1.169 6 A CA 1.570 53.604 52.037 -0.006 0.000 0.635 6 A CB -0.282 18.709 19.000 -0.015 0.000 0.810 6 A HN 0.765 nan 8.150 nan 0.000 0.445 7 S N 0.076 115.693 115.700 -0.138 0.000 2.721 7 S HA 0.455 3.880 4.470 -1.741 0.000 0.264 7 S C -0.523 173.950 174.600 -0.211 0.000 1.161 7 S CA -0.585 57.495 58.200 -0.200 0.000 1.113 7 S CB 0.124 63.253 63.200 -0.118 0.000 1.079 7 S HN 0.574 nan 8.310 nan 0.000 0.479 8 H N 2.789 121.740 119.070 -0.200 0.000 2.924 8 H HA 0.412 3.913 4.556 -1.759 0.000 0.229 8 H C -0.389 174.897 175.328 -0.070 0.000 1.345 8 H CA -0.698 55.243 56.048 -0.179 0.000 1.044 8 H CB -0.267 29.294 29.762 -0.336 0.000 2.221 8 H HN 0.374 nan 8.280 nan 0.000 0.574 9 R N 1.739 122.153 120.500 -0.143 0.000 2.404 9 R HA 0.551 3.846 4.340 -1.741 0.000 0.291 9 R C 0.341 176.612 176.300 -0.048 0.000 1.025 9 R CA -0.641 55.404 56.100 -0.092 0.000 0.991 9 R CB 1.939 32.175 30.300 -0.106 0.000 1.053 9 R HN 0.410 nan 8.270 nan 0.000 0.479 10 I N -0.666 119.878 120.570 -0.044 0.000 2.693 10 I HA 0.616 3.741 4.170 -1.741 0.000 0.303 10 I C -2.504 173.593 176.117 -0.032 0.000 1.025 10 I CA -3.184 58.097 61.300 -0.031 0.000 1.086 10 I CB 2.298 40.285 38.000 -0.022 0.000 1.268 10 I HN 0.371 nan 8.210 nan 0.000 0.440 11 P HA 0.325 nan 4.420 nan 0.000 0.274 11 P C -1.024 176.277 177.300 0.003 0.000 1.231 11 P CA -0.181 62.916 63.100 -0.005 0.000 0.790 11 P CB 1.368 33.065 31.700 -0.004 0.000 0.951 12 L N 1.334 122.570 121.223 0.022 0.000 2.334 12 L HA 0.262 3.558 4.340 -1.741 0.000 0.270 12 L C 1.858 178.751 176.870 0.039 0.000 1.018 12 L CA -0.483 54.380 54.840 0.038 0.000 0.811 12 L CB 1.401 43.503 42.059 0.072 0.000 1.271 12 L HN 0.369 nan 8.230 nan 0.000 0.443 13 S N -1.344 114.382 115.700 0.043 0.000 2.507 13 S HA -0.127 3.298 4.470 -1.741 0.000 0.235 13 S C 0.814 175.444 174.600 0.050 0.000 0.988 13 S CA 0.852 59.077 58.200 0.040 0.000 0.944 13 S CB -0.430 62.795 63.200 0.043 0.000 0.762 13 S HN 0.804 nan 8.310 nan 0.000 0.526 14 D N -0.179 120.257 120.400 0.060 0.000 2.342 14 D HA 0.324 3.919 4.640 -1.741 0.000 0.221 14 D C 1.323 177.648 176.300 0.042 0.000 1.101 14 D CA 0.352 54.389 54.000 0.061 0.000 0.837 14 D CB -0.374 40.468 40.800 0.069 0.000 0.938 14 D HN 0.480 nan 8.370 nan 0.000 0.508 15 G N -0.123 108.698 108.800 0.036 0.000 2.217 15 G HA2 -0.283 2.632 3.960 -1.741 0.000 0.246 15 G HA3 -0.283 2.632 3.960 -1.741 0.000 0.246 15 G C 0.392 175.309 174.900 0.028 0.000 0.990 15 G CA -0.063 45.052 45.100 0.025 0.000 0.627 15 G HN 0.409 nan 8.290 nan 0.000 0.522 16 N N 0.594 119.320 118.700 0.044 0.000 2.374 16 N HA 0.657 4.352 4.740 -1.741 0.000 0.284 16 N C 0.465 176.018 175.510 0.072 0.000 1.280 16 N CA 0.678 53.768 53.050 0.065 0.000 0.963 16 N CB 1.134 39.676 38.487 0.091 0.000 1.141 16 N HN 0.850 nan 8.380 nan 0.000 0.565 17 S N -1.069 114.690 115.700 0.098 0.000 2.618 17 S HA 0.695 4.120 4.470 -1.741 0.000 0.277 17 S C -0.736 173.861 174.600 -0.004 0.000 1.138 17 S CA -0.893 57.330 58.200 0.039 0.000 0.844 17 S CB 1.613 64.817 63.200 0.007 0.000 1.127 17 S HN 0.525 nan 8.310 nan 0.000 0.474 18 I N 1.261 121.719 120.570 -0.187 0.000 2.569 18 I HA 0.512 3.637 4.170 -1.741 0.000 0.290 18 I C -2.980 172.917 176.117 -0.366 0.000 1.088 18 I CA -2.784 58.152 61.300 -0.607 0.000 1.047 18 I CB 2.549 40.111 38.000 -0.730 0.000 1.237 18 I HN 0.444 nan 8.210 nan 0.000 0.421 19 P HA 0.159 nan 4.420 nan 0.000 0.267 19 P C 0.548 177.957 177.300 0.181 0.000 1.205 19 P CA 0.195 63.305 63.100 0.017 0.000 0.765 19 P CB 0.784 32.571 31.700 0.144 0.000 0.828 20 I N 3.480 124.206 120.570 0.260 0.000 3.001 20 I HA 0.007 3.132 4.170 -1.741 0.000 0.268 20 I C 0.738 176.967 176.117 0.185 0.000 1.267 20 I CA 0.675 62.083 61.300 0.180 0.000 1.472 20 I CB 0.127 38.215 38.000 0.148 0.000 1.089 20 I HN 0.278 nan 8.210 nan 0.000 0.468 21 I N -0.097 120.628 120.570 0.259 0.000 2.608 21 I HA 0.640 3.765 4.170 -1.741 0.000 0.295 21 I C -0.148 176.114 176.117 0.242 0.000 1.049 21 I CA -0.512 60.888 61.300 0.167 0.000 1.063 21 I CB 1.636 39.657 38.000 0.035 0.000 1.248 21 I HN -0.051 nan 8.210 nan 0.000 0.424 22 G N 5.834 114.688 108.800 0.090 0.000 2.694 22 G HA2 0.520 3.435 3.960 -1.741 0.000 0.290 22 G HA3 0.520 3.435 3.960 -1.741 0.000 0.290 22 G C -2.147 172.870 174.900 0.196 0.000 1.386 22 G CA -0.787 44.321 45.100 0.014 0.000 0.872 22 G HN 0.577 nan 8.290 nan 0.000 0.475 23 L N 1.637 122.946 121.223 0.143 0.000 2.260 23 L HA 0.680 3.975 4.340 -1.741 0.000 0.289 23 L C 0.907 177.815 176.870 0.063 0.000 1.057 23 L CA -0.133 54.718 54.840 0.018 0.000 0.811 23 L CB 0.636 42.558 42.059 -0.228 0.000 1.184 23 L HN 0.667 nan 8.230 nan 0.000 0.429 24 G N 2.200 111.045 108.800 0.074 0.000 2.527 24 G HA2 0.394 3.309 3.960 -1.741 0.000 0.248 24 G HA3 0.394 3.309 3.960 -1.741 0.000 0.248 24 G C 0.395 175.371 174.900 0.125 0.000 1.231 24 G CA 0.294 45.453 45.100 0.098 0.000 0.838 24 G HN 0.793 nan 8.290 nan 0.000 0.570 25 T N -1.903 112.764 114.554 0.188 0.000 3.275 25 T HA 0.161 3.466 4.350 -1.741 0.000 0.298 25 T C -0.059 174.672 174.700 0.053 0.000 0.988 25 T CA -0.458 61.795 62.100 0.255 0.000 0.936 25 T CB -0.418 68.691 68.868 0.402 0.000 1.159 25 T HN 0.465 nan 8.240 nan 0.000 0.519 26 Y N 2.276 122.336 120.300 -0.401 0.000 2.377 26 Y HA 0.582 4.085 4.550 -1.745 0.000 0.330 26 Y C -0.184 175.405 175.900 -0.518 0.000 1.108 26 Y CA -0.540 57.072 58.100 -0.813 0.000 1.308 26 Y CB 0.849 38.642 38.460 -1.112 0.000 1.216 26 Y HN 0.225 nan 8.280 nan 0.000 0.518 27 S N 5.672 120.617 115.700 -1.258 0.000 2.603 27 S HA 0.165 3.590 4.470 -1.741 0.000 0.274 27 S C -1.391 172.678 174.600 -0.885 0.000 1.168 27 S CA -0.914 56.657 58.200 -1.049 0.000 0.963 27 S CB 0.723 63.600 63.200 -0.538 0.000 1.078 27 S HN 0.804 nan 8.310 nan 0.000 0.477 28 E N 4.544 124.306 120.200 -0.730 0.000 2.752 28 E HA -0.011 3.295 4.350 -1.741 0.000 0.241 28 E C -1.683 174.848 176.600 -0.116 0.000 1.016 28 E CA -0.865 55.381 56.400 -0.257 0.000 0.952 28 E CB 0.740 30.384 29.700 -0.092 0.000 0.921 28 E HN 0.376 nan 8.360 nan 0.000 0.515 29 P HA -0.213 nan 4.420 nan 0.000 0.214 29 P C 1.282 178.598 177.300 0.025 0.000 1.163 29 P CA 1.117 64.230 63.100 0.021 0.000 0.889 29 P CB 0.260 32.005 31.700 0.075 0.000 0.790 30 K N 0.088 120.511 120.400 0.039 0.000 2.015 30 K HA -0.133 3.142 4.320 -1.741 0.000 0.216 30 K C 1.955 178.565 176.600 0.017 0.000 1.052 30 K CA 2.335 58.642 56.287 0.033 0.000 0.937 30 K CB -1.312 31.212 32.500 0.039 0.000 0.719 30 K HN 0.257 nan 8.250 nan 0.000 0.446 31 S N -0.295 115.406 115.700 0.003 0.000 2.671 31 S HA 0.068 3.493 4.470 -1.741 0.000 0.220 31 S C 0.269 174.864 174.600 -0.008 0.000 0.951 31 S CA -0.324 57.872 58.200 -0.006 0.000 0.932 31 S CB 0.019 63.209 63.200 -0.017 0.000 0.777 31 S HN 0.026 nan 8.310 nan 0.000 0.508 32 T N 4.326 118.880 114.554 -0.000 0.000 2.792 32 T HA 0.528 3.833 4.350 -1.741 0.000 0.280 32 T C -2.843 171.874 174.700 0.029 0.000 0.990 32 T CA -1.328 60.785 62.100 0.022 0.000 0.960 32 T CB 1.452 70.341 68.868 0.035 0.000 0.939 32 T HN 0.074 nan 8.240 nan 0.000 0.439 33 P HA 0.120 nan 4.420 nan 0.000 0.266 33 P C -0.079 177.223 177.300 0.003 0.000 1.195 33 P CA -0.437 62.670 63.100 0.012 0.000 0.768 33 P CB 0.466 32.168 31.700 0.004 0.000 0.838 34 K N 1.950 122.353 120.400 0.005 0.000 2.489 34 K HA 0.189 3.464 4.320 -1.741 0.000 0.278 34 K C 1.497 178.077 176.600 -0.034 0.000 1.000 34 K CA 1.075 57.363 56.287 0.002 0.000 1.012 34 K CB -0.347 32.167 32.500 0.024 0.000 0.903 34 K HN 0.869 nan 8.250 nan 0.000 0.485 35 G N 1.299 110.056 108.800 -0.071 0.000 2.241 35 G HA2 -0.375 2.540 3.960 -1.741 0.000 0.244 35 G HA3 -0.375 2.540 3.960 -1.741 0.000 0.244 35 G C 1.081 175.875 174.900 -0.177 0.000 0.998 35 G CA 0.649 45.684 45.100 -0.109 0.000 0.621 35 G HN 0.658 nan 8.290 nan 0.000 0.519 36 A N -0.253 122.453 122.820 -0.190 0.000 1.930 36 A HA 0.121 3.396 4.320 -1.741 0.000 0.217 36 A C 2.716 179.890 177.584 -0.683 0.000 1.175 36 A CA 2.589 54.447 52.037 -0.297 0.000 0.627 36 A CB -1.127 17.793 19.000 -0.134 0.000 0.815 36 A HN 1.561 nan 8.150 nan 0.000 0.443 37 C N -0.639 118.246 119.300 -0.692 0.000 2.453 37 C HA 0.132 3.547 4.460 -1.741 0.000 0.277 37 C C 3.125 177.791 174.990 -0.540 0.000 1.262 37 C CA 1.203 59.671 59.018 -0.917 0.000 1.718 37 C CB -1.328 26.186 27.740 -0.376 0.000 2.031 37 C HN 0.680 nan 8.230 nan 0.000 0.480 38 A N 0.128 122.736 122.820 -0.353 0.000 1.883 38 A HA -0.174 3.101 4.320 -1.741 0.000 0.217 38 A C 2.318 179.763 177.584 -0.231 0.000 1.186 38 A CA 2.824 54.712 52.037 -0.248 0.000 0.624 38 A CB -1.478 17.407 19.000 -0.191 0.000 0.822 38 A HN 0.649 nan 8.150 nan 0.000 0.444 39 T N 0.023 114.430 114.554 -0.244 0.000 2.746 39 T HA -0.106 3.199 4.350 -1.741 0.000 0.267 39 T C 2.248 176.820 174.700 -0.213 0.000 1.039 39 T CA 1.668 63.652 62.100 -0.193 0.000 1.142 39 T CB -0.319 68.449 68.868 -0.166 0.000 0.866 39 T HN 0.497 nan 8.240 nan 0.000 0.444 40 S N 0.865 116.366 115.700 -0.332 0.000 2.368 40 S HA -0.070 3.355 4.470 -1.741 0.000 0.225 40 S C 2.335 176.802 174.600 -0.222 0.000 1.030 40 S CA 0.767 58.793 58.200 -0.290 0.000 0.999 40 S CB -0.484 62.439 63.200 -0.461 0.000 0.844 40 S HN 0.276 nan 8.310 nan 0.000 0.459 41 V N 2.011 121.789 119.914 -0.227 0.000 2.343 41 V HA -0.197 2.878 4.120 -1.741 0.000 0.247 41 V C 2.279 178.298 176.094 -0.124 0.000 1.051 41 V CA 1.627 63.837 62.300 -0.149 0.000 1.036 41 V CB -0.561 31.197 31.823 -0.109 0.000 0.654 41 V HN 0.418 nan 8.190 nan 0.000 0.451 42 K N -0.296 120.031 120.400 -0.122 0.000 2.032 42 K HA -0.150 3.125 4.320 -1.741 0.000 0.209 42 K C 2.068 178.619 176.600 -0.081 0.000 1.048 42 K CA 1.525 57.759 56.287 -0.088 0.000 0.927 42 K CB -0.439 32.011 32.500 -0.084 0.000 0.712 42 K HN 0.328 nan 8.250 nan 0.000 0.441 43 V N 1.322 121.177 119.914 -0.097 0.000 2.343 43 V HA -0.271 2.805 4.120 -1.741 0.000 0.247 43 V C 2.333 178.375 176.094 -0.087 0.000 1.051 43 V CA 2.034 64.288 62.300 -0.077 0.000 1.036 43 V CB -0.700 31.080 31.823 -0.071 0.000 0.654 43 V HN 0.378 nan 8.190 nan 0.000 0.451 44 A N -0.095 122.625 122.820 -0.166 0.000 1.902 44 A HA -0.185 3.090 4.320 -1.741 0.000 0.217 44 A C 2.185 179.733 177.584 -0.059 0.000 1.181 44 A CA 1.989 53.864 52.037 -0.271 0.000 0.623 44 A CB -0.537 18.097 19.000 -0.611 0.000 0.818 44 A HN 0.509 nan 8.150 nan 0.000 0.443 45 I N -0.257 120.286 120.570 -0.046 0.000 2.252 45 I HA -0.218 2.907 4.170 -1.741 0.000 0.245 45 I C 1.819 177.929 176.117 -0.012 0.000 1.102 45 I CA 1.338 62.642 61.300 0.007 0.000 1.385 45 I CB -0.427 37.577 38.000 0.008 0.000 1.064 45 I HN 0.230 nan 8.210 nan 0.000 0.414 46 D N 0.466 120.852 120.400 -0.024 0.000 2.149 46 D HA -0.159 3.436 4.640 -1.741 0.000 0.198 46 D C 2.170 178.453 176.300 -0.028 0.000 0.990 46 D CA 1.558 55.547 54.000 -0.019 0.000 0.839 46 D CB -0.305 40.484 40.800 -0.018 0.000 0.948 46 D HN 0.263 nan 8.370 nan 0.000 0.460 47 T N -1.306 113.219 114.554 -0.048 0.000 2.951 47 T HA 0.163 3.468 4.350 -1.741 0.000 0.268 47 T C 1.534 176.038 174.700 -0.326 0.000 1.073 47 T CA 1.329 63.370 62.100 -0.099 0.000 1.134 47 T CB 0.270 69.122 68.868 -0.027 0.000 0.884 47 T HN 0.369 nan 8.240 nan 0.000 0.479 48 G N -0.360 108.243 108.800 -0.328 0.000 2.273 48 G HA2 -0.142 2.774 3.960 -1.741 0.000 0.162 48 G HA3 -0.142 2.774 3.960 -1.741 0.000 0.162 48 G C -0.157 174.532 174.900 -0.353 0.000 1.006 48 G CA -0.777 44.094 45.100 -0.381 0.000 0.704 48 G HN 0.417 nan 8.290 nan 0.000 0.487 49 Y N 0.997 121.001 120.300 -0.493 0.000 2.497 49 Y HA 0.568 4.062 4.550 -1.760 0.000 0.334 49 Y C 1.651 177.615 175.900 0.107 0.000 1.199 49 Y CA -0.179 57.897 58.100 -0.040 0.000 1.425 49 Y CB 0.624 39.089 38.460 0.007 0.000 1.291 49 Y HN -0.021 nan 8.280 nan 0.000 0.562 50 R N 1.137 121.877 120.500 0.400 0.000 2.572 50 R HA 0.092 3.387 4.340 -1.741 0.000 0.370 50 R C -0.760 175.775 176.300 0.391 0.000 1.005 50 R CA -0.109 56.170 56.100 0.299 0.000 1.146 50 R CB -0.010 30.405 30.300 0.192 0.000 1.390 50 R HN 0.819 nan 8.270 nan 0.000 0.553 51 H N 0.183 119.448 119.070 0.325 0.000 2.667 51 H HA 0.443 4.181 4.556 -1.364 0.000 0.353 51 H C -1.047 174.478 175.328 0.327 0.000 1.072 51 H CA -0.737 55.511 56.048 0.333 0.000 1.214 51 H CB 1.473 31.369 29.762 0.224 0.000 1.600 51 H HN -0.184 nan 8.280 nan 0.000 0.527 52 I N 4.159 125.079 120.570 0.582 0.000 2.498 52 I HA 0.124 3.249 4.170 -1.741 0.000 0.290 52 I C -0.538 175.811 176.117 0.386 0.000 1.032 52 I CA -0.542 60.993 61.300 0.392 0.000 1.073 52 I CB 1.474 39.709 38.000 0.392 0.000 1.251 52 I HN 0.737 nan 8.210 nan 0.000 0.426 53 D N 3.968 124.500 120.400 0.220 0.000 2.303 53 D HA 0.686 4.281 4.640 -1.741 0.000 0.236 53 D C 0.009 176.445 176.300 0.226 0.000 1.068 53 D CA -0.090 54.005 54.000 0.157 0.000 0.830 53 D CB 1.563 42.450 40.800 0.146 0.000 1.109 53 D HN 0.781 nan 8.370 nan 0.000 0.496 54 G N 1.465 110.326 108.800 0.102 0.000 2.949 54 G HA2 0.829 3.745 3.960 -1.741 0.000 0.285 54 G HA3 0.829 3.745 3.960 -1.741 0.000 0.285 54 G C -1.567 173.250 174.900 -0.140 0.000 1.395 54 G CA -0.613 44.637 45.100 0.251 0.000 0.901 54 G HN 0.752 nan 8.290 nan 0.000 0.519 55 A N -1.694 120.892 122.820 -0.390 0.000 2.565 55 A HA 0.519 3.794 4.320 -1.741 0.000 0.298 55 A C -0.166 177.265 177.584 -0.255 0.000 1.062 55 A CA -0.376 51.347 52.037 -0.523 0.000 0.723 55 A CB 0.544 18.835 19.000 -1.180 0.000 1.282 55 A HN 1.351 nan 8.150 nan 0.000 0.400 56 Y N 2.893 123.132 120.300 -0.102 0.000 2.193 56 Y HA -0.241 3.262 4.550 -1.745 0.000 0.285 56 Y C 1.854 177.736 175.900 -0.030 0.000 1.166 56 Y CA 2.841 60.936 58.100 -0.008 0.000 1.181 56 Y CB -0.047 38.440 38.460 0.045 0.000 0.976 56 Y HN 0.693 nan 8.280 nan 0.000 0.520 57 I N -3.049 117.476 120.570 -0.076 0.000 3.444 57 I HA -0.142 2.983 4.170 -1.741 0.000 0.287 57 I C 0.849 176.985 176.117 0.032 0.000 1.302 57 I CA 0.635 61.857 61.300 -0.131 0.000 1.368 57 I CB -0.691 37.098 38.000 -0.351 0.000 1.048 57 I HN 0.020 nan 8.210 nan 0.000 0.487 58 Y N 1.820 122.093 120.300 -0.044 0.000 2.583 58 Y HA 0.091 3.593 4.550 -1.746 0.000 0.293 58 Y C 1.465 177.364 175.900 -0.002 0.000 1.157 58 Y CA -0.359 57.767 58.100 0.044 0.000 1.315 58 Y CB -0.888 37.638 38.460 0.111 0.000 1.021 58 Y HN 0.452 nan 8.280 nan 0.000 0.536 59 Q N -0.448 119.372 119.800 0.034 0.000 2.424 59 Q HA -0.259 3.036 4.340 -1.741 0.000 0.234 59 Q C 0.033 176.067 176.000 0.056 0.000 0.748 59 Q CA 0.951 56.732 55.803 -0.037 0.000 1.286 59 Q CB -1.768 26.985 28.738 0.025 0.000 1.494 59 Q HN 0.660 nan 8.270 nan 0.000 0.683 60 N N -1.297 117.440 118.700 0.061 0.000 2.241 60 N HA 0.112 3.807 4.740 -1.741 0.000 0.238 60 N C 0.601 176.052 175.510 -0.099 0.000 1.244 60 N CA -0.035 52.991 53.050 -0.039 0.000 0.880 60 N CB 0.279 38.767 38.487 0.001 0.000 1.179 60 N HN 0.183 nan 8.380 nan 0.000 0.513 61 E N 0.561 120.766 120.200 0.009 0.000 2.209 61 E HA -0.232 3.073 4.350 -1.741 0.000 0.196 61 E C 1.316 177.894 176.600 -0.037 0.000 0.993 61 E CA 1.166 57.576 56.400 0.016 0.000 0.819 61 E CB -0.095 29.664 29.700 0.098 0.000 0.745 61 E HN 0.636 nan 8.360 nan 0.000 0.477 62 H N -0.471 118.578 119.070 -0.035 0.000 2.428 62 H HA 0.017 3.529 4.556 -1.740 0.000 0.296 62 H C 1.390 176.683 175.328 -0.058 0.000 1.062 62 H CA 0.925 56.948 56.048 -0.043 0.000 1.350 62 H CB -0.140 29.606 29.762 -0.027 0.000 1.403 62 H HN 0.224 nan 8.280 nan 0.000 0.533 63 E N 0.932 120.704 120.200 -0.713 0.000 2.106 63 E HA -0.064 3.241 4.350 -1.741 0.000 0.192 63 E C 2.533 178.989 176.600 -0.241 0.000 0.984 63 E CA 1.001 57.139 56.400 -0.436 0.000 0.806 63 E CB 0.209 29.633 29.700 -0.461 0.000 0.750 63 E HN 0.248 nan 8.360 nan 0.000 0.458 64 V N 1.082 120.875 119.914 -0.202 0.000 2.255 64 V HA -0.230 2.845 4.120 -1.741 0.000 0.247 64 V C 2.427 178.409 176.094 -0.187 0.000 1.051 64 V CA 2.126 64.331 62.300 -0.158 0.000 1.018 64 V CB -1.072 30.669 31.823 -0.138 0.000 0.641 64 V HN 0.400 nan 8.190 nan 0.000 0.445 65 G N -0.609 108.071 108.800 -0.201 0.000 2.440 65 G HA2 -0.253 2.662 3.960 -1.741 0.000 0.218 65 G HA3 -0.253 2.662 3.960 -1.741 0.000 0.218 65 G C 1.420 176.250 174.900 -0.117 0.000 1.154 65 G CA 0.990 45.985 45.100 -0.174 0.000 0.767 65 G HN 0.593 nan 8.290 nan 0.000 0.552 66 E N 0.565 120.707 120.200 -0.097 0.000 2.070 66 E HA -0.123 3.182 4.350 -1.741 0.000 0.197 66 E C 2.899 179.450 176.600 -0.081 0.000 1.004 66 E CA 1.038 57.394 56.400 -0.073 0.000 0.805 66 E CB -0.215 29.444 29.700 -0.068 0.000 0.744 66 E HN 0.438 nan 8.360 nan 0.000 0.451 67 A N 0.978 123.737 122.820 -0.101 0.000 1.872 67 A HA -0.123 3.153 4.320 -1.741 0.000 0.214 67 A C 2.201 179.741 177.584 -0.073 0.000 1.187 67 A CA 0.946 52.928 52.037 -0.091 0.000 0.614 67 A CB -0.517 18.418 19.000 -0.108 0.000 0.826 67 A HN 0.124 nan 8.150 nan 0.000 0.442 68 I N -0.762 119.759 120.570 -0.081 0.000 2.226 68 I HA -0.270 2.855 4.170 -1.741 0.000 0.245 68 I C 2.770 178.852 176.117 -0.060 0.000 1.100 68 I CA 1.322 62.584 61.300 -0.064 0.000 1.374 68 I CB -0.290 37.657 38.000 -0.089 0.000 1.057 68 I HN 0.284 nan 8.210 nan 0.000 0.413 69 R N 0.320 120.778 120.500 -0.070 0.000 2.092 69 R HA -0.188 3.107 4.340 -1.741 0.000 0.231 69 R C 2.208 178.483 176.300 -0.042 0.000 1.119 69 R CA 1.345 57.411 56.100 -0.057 0.000 0.970 69 R CB -0.278 29.986 30.300 -0.059 0.000 0.864 69 R HN 0.419 nan 8.270 nan 0.000 0.440 70 E N 1.018 121.192 120.200 -0.043 0.000 2.077 70 E HA -0.187 3.118 4.350 -1.741 0.000 0.193 70 E C 1.509 178.092 176.600 -0.028 0.000 0.989 70 E CA 1.167 57.546 56.400 -0.035 0.000 0.800 70 E CB 0.255 29.931 29.700 -0.040 0.000 0.746 70 E HN 0.028 nan 8.360 nan 0.000 0.452 71 K N 0.240 120.623 120.400 -0.029 0.000 2.217 71 K HA -0.056 3.219 4.320 -1.741 0.000 0.202 71 K C 2.128 178.721 176.600 -0.012 0.000 1.051 71 K CA 0.716 56.992 56.287 -0.018 0.000 0.952 71 K CB -0.078 32.412 32.500 -0.016 0.000 0.736 71 K HN 0.349 nan 8.250 nan 0.000 0.453 72 I N 0.761 121.321 120.570 -0.016 0.000 2.233 72 I HA -0.194 2.931 4.170 -1.741 0.000 0.243 72 I C 2.396 178.507 176.117 -0.010 0.000 1.093 72 I CA 0.891 62.185 61.300 -0.011 0.000 1.380 72 I CB -0.365 37.624 38.000 -0.017 0.000 1.067 72 I HN -0.002 nan 8.210 nan 0.000 0.413 73 A N 1.345 124.156 122.820 -0.015 0.000 1.978 73 A HA -0.236 3.039 4.320 -1.741 0.000 0.220 73 A C 2.125 179.703 177.584 -0.009 0.000 1.170 73 A CA 2.001 54.031 52.037 -0.013 0.000 0.636 73 A CB -0.707 18.284 19.000 -0.016 0.000 0.810 73 A HN 0.671 nan 8.150 nan 0.000 0.448 74 E N -1.969 118.225 120.200 -0.010 0.000 2.481 74 E HA 0.330 3.635 4.350 -1.741 0.000 0.195 74 E C 1.048 177.646 176.600 -0.003 0.000 1.047 74 E CA 0.549 56.945 56.400 -0.007 0.000 0.867 74 E CB -0.275 29.419 29.700 -0.009 0.000 0.858 74 E HN 0.809 nan 8.360 nan 0.000 0.513 75 G N 1.909 110.707 108.800 -0.002 0.000 2.157 75 G HA2 -0.363 2.552 3.960 -1.741 0.000 0.239 75 G HA3 -0.363 2.552 3.960 -1.741 0.000 0.239 75 G C 0.839 175.742 174.900 0.005 0.000 0.982 75 G CA 0.380 45.482 45.100 0.002 0.000 0.650 75 G HN 0.305 nan 8.290 nan 0.000 0.527 76 K N 0.048 120.450 120.400 0.004 0.000 2.097 76 K HA 0.258 3.533 4.320 -1.741 0.000 0.206 76 K C 1.199 177.808 176.600 0.014 0.000 1.049 76 K CA 1.979 58.271 56.287 0.008 0.000 0.933 76 K CB -0.013 32.490 32.500 0.004 0.000 0.717 76 K HN 1.140 nan 8.250 nan 0.000 0.442 77 V N -1.978 117.945 119.914 0.015 0.000 3.114 77 V HA 0.525 3.600 4.120 -1.741 0.000 0.308 77 V C -0.861 175.245 176.094 0.020 0.000 1.168 77 V CA -1.404 60.910 62.300 0.023 0.000 1.015 77 V CB 1.840 33.683 31.823 0.033 0.000 1.050 77 V HN -0.013 nan 8.190 nan 0.000 0.433 78 R N 0.401 120.917 120.500 0.027 0.000 2.549 78 R HA 0.529 3.824 4.340 -1.741 0.000 0.267 78 R C 1.175 177.497 176.300 0.037 0.000 1.045 78 R CA -0.746 55.371 56.100 0.028 0.000 1.115 78 R CB 0.733 31.052 30.300 0.032 0.000 1.121 78 R HN 0.840 nan 8.270 nan 0.000 0.543 79 R N 1.542 122.065 120.500 0.038 0.000 2.091 79 R HA -0.181 3.114 4.340 -1.741 0.000 0.238 79 R C 0.993 177.345 176.300 0.086 0.000 1.136 79 R CA 2.040 58.163 56.100 0.039 0.000 0.959 79 R CB -0.189 30.137 30.300 0.043 0.000 0.856 79 R HN 0.666 nan 8.270 nan 0.000 0.437 80 E N 0.327 120.593 120.200 0.109 0.000 2.338 80 E HA -0.113 3.193 4.350 -1.741 0.000 0.197 80 E C 1.040 177.704 176.600 0.107 0.000 1.007 80 E CA 1.301 57.776 56.400 0.125 0.000 0.849 80 E CB -0.115 29.637 29.700 0.087 0.000 0.774 80 E HN 0.442 nan 8.360 nan 0.000 0.506 81 D N -0.056 120.395 120.400 0.085 0.000 2.347 81 D HA 0.007 3.602 4.640 -1.741 0.000 0.213 81 D C 0.279 176.649 176.300 0.117 0.000 0.985 81 D CA 0.407 54.456 54.000 0.082 0.000 0.879 81 D CB 0.418 41.253 40.800 0.058 0.000 0.919 81 D HN 0.143 nan 8.370 nan 0.000 0.526 82 I N 0.710 121.356 120.570 0.126 0.000 2.412 82 I HA 0.235 3.360 4.170 -1.741 0.000 0.296 82 I C -0.519 175.732 176.117 0.223 0.000 0.987 82 I CA -0.794 60.606 61.300 0.166 0.000 1.180 82 I CB 1.328 39.392 38.000 0.106 0.000 1.340 82 I HN -0.234 nan 8.210 nan 0.000 0.455 83 F N 7.790 127.817 119.950 0.128 0.000 2.403 83 F HA 0.367 4.730 4.527 -0.274 0.000 0.355 83 F C -0.975 174.937 175.800 0.186 0.000 1.119 83 F CA -0.701 57.356 58.000 0.096 0.000 1.007 83 F CB 0.820 39.803 39.000 -0.028 0.000 1.194 83 F HN 0.336 nan 8.300 nan 0.000 0.443 84 Y N 6.480 126.749 120.300 -0.053 0.000 2.352 84 Y HA 0.528 4.036 4.550 -1.737 0.000 0.339 84 Y C -1.069 174.821 175.900 -0.018 0.000 0.992 84 Y CA -1.407 56.727 58.100 0.057 0.000 1.100 84 Y CB 1.147 39.596 38.460 -0.018 0.000 1.192 84 Y HN 0.732 nan 8.280 nan 0.000 0.458 85 C N 6.327 125.206 119.300 -0.702 0.000 2.322 85 C HA 0.935 4.350 4.460 -1.741 0.000 0.324 85 C C 0.400 174.879 174.990 -0.851 0.000 1.284 85 C CA 0.154 58.877 59.018 -0.490 0.000 1.606 85 C CB -0.850 26.900 27.740 0.017 0.000 2.251 85 C HN 1.097 nan 8.230 nan 0.000 0.502 86 G N 4.343 112.942 108.800 -0.335 0.000 2.644 86 G HA2 0.742 3.657 3.960 -1.741 0.000 0.307 86 G HA3 0.742 3.657 3.960 -1.741 0.000 0.307 86 G C -1.691 173.211 174.900 0.003 0.000 1.250 86 G CA -0.569 44.528 45.100 -0.005 0.000 0.996 86 G HN 0.805 nan 8.290 nan 0.000 0.489 87 K N -0.329 120.040 120.400 -0.051 0.000 2.464 87 K HA 0.383 3.658 4.320 -1.741 0.000 0.253 87 K C -1.661 174.796 176.600 -0.239 0.000 0.933 87 K CA -0.864 55.259 56.287 -0.274 0.000 0.801 87 K CB 2.947 35.362 32.500 -0.142 0.000 1.271 87 K HN 0.294 nan 8.250 nan 0.000 0.430 88 L N 3.652 124.632 121.223 -0.406 0.000 2.268 88 L HA 0.287 3.582 4.340 -1.741 0.000 0.289 88 L C -0.468 176.495 176.870 0.156 0.000 1.064 88 L CA -0.167 54.605 54.840 -0.115 0.000 0.824 88 L CB 0.239 42.163 42.059 -0.225 0.000 1.202 88 L HN 0.644 nan 8.230 nan 0.000 0.433 89 W N 5.145 126.423 121.300 -0.036 0.000 2.161 89 W HA 0.289 3.902 4.660 -1.745 0.000 0.344 89 W C 0.955 177.276 176.519 -0.330 0.000 1.262 89 W CA -0.330 56.930 57.345 -0.142 0.000 1.270 89 W CB 1.439 30.817 29.460 -0.137 0.000 1.126 89 W HN 0.788 nan 8.180 nan 0.000 0.598 90 A N 1.632 123.316 122.820 -1.894 0.000 1.971 90 A HA -0.324 2.951 4.320 -1.741 0.000 0.222 90 A C 1.784 178.534 177.584 -1.390 0.000 1.182 90 A CA 2.905 53.608 52.037 -2.223 0.000 0.649 90 A CB -1.484 15.663 19.000 -3.089 0.000 0.818 90 A HN 0.727 nan 8.150 nan 0.000 0.458 91 T N -3.381 110.662 114.554 -0.852 0.000 3.194 91 T HA 0.102 3.407 4.350 -1.741 0.000 0.251 91 T C 0.644 175.236 174.700 -0.180 0.000 1.132 91 T CA 0.741 62.668 62.100 -0.289 0.000 1.028 91 T CB -0.391 68.492 68.868 0.025 0.000 0.976 91 T HN 0.547 nan 8.240 nan 0.000 0.535 92 N N 0.310 118.894 118.700 -0.194 0.000 2.377 92 N HA 0.099 3.794 4.740 -1.741 0.000 0.259 92 N C -0.167 175.429 175.510 0.144 0.000 1.332 92 N CA -0.139 52.911 53.050 -0.001 0.000 0.877 92 N CB 0.478 39.003 38.487 0.064 0.000 1.299 92 N HN 0.295 nan 8.380 nan 0.000 0.501 93 H N 0.113 119.090 119.070 -0.155 0.000 2.551 93 H HA 0.155 3.666 4.556 -1.742 0.000 0.266 93 H C 0.746 176.029 175.328 -0.074 0.000 0.964 93 H CA -0.040 55.940 56.048 -0.112 0.000 1.180 93 H CB 0.284 29.965 29.762 -0.135 0.000 1.408 93 H HN -0.075 nan 8.280 nan 0.000 0.563 94 V N 3.605 123.524 119.914 0.009 0.000 2.509 94 V HA -0.060 3.015 4.120 -1.741 0.000 0.297 94 V C -1.119 174.986 176.094 0.019 0.000 1.014 94 V CA -0.475 61.822 62.300 -0.004 0.000 1.127 94 V CB 1.089 32.882 31.823 -0.051 0.000 0.925 94 V HN 0.214 nan 8.190 nan 0.000 0.480 95 P HA -0.165 nan 4.420 nan 0.000 0.216 95 P C 1.303 178.608 177.300 0.009 0.000 1.154 95 P CA 1.158 64.269 63.100 0.019 0.000 0.865 95 P CB 0.248 31.963 31.700 0.026 0.000 0.789 96 E N -1.746 118.460 120.200 0.010 0.000 2.409 96 E HA -0.069 3.236 4.350 -1.741 0.000 0.198 96 E C 1.725 178.324 176.600 -0.002 0.000 1.024 96 E CA 0.936 57.338 56.400 0.003 0.000 0.861 96 E CB -0.638 29.066 29.700 0.007 0.000 0.788 96 E HN 0.330 nan 8.360 nan 0.000 0.521 97 M N -0.752 118.848 119.600 0.001 0.000 2.510 97 M HA 0.007 3.442 4.480 -1.741 0.000 0.256 97 M C 1.599 177.904 176.300 0.009 0.000 1.132 97 M CA 0.180 55.480 55.300 -0.000 0.000 1.105 97 M CB 0.549 33.148 32.600 -0.001 0.000 1.375 97 M HN 0.008 nan 8.290 nan 0.000 0.477 98 V N 0.654 120.577 119.914 0.014 0.000 2.261 98 V HA -0.273 2.803 4.120 -1.741 0.000 0.246 98 V C 2.367 178.470 176.094 0.014 0.000 1.047 98 V CA 2.108 64.429 62.300 0.035 0.000 1.015 98 V CB -0.712 31.121 31.823 0.017 0.000 0.642 98 V HN 0.488 nan 8.190 nan 0.000 0.446 99 R N 0.582 121.068 120.500 -0.023 0.000 2.075 99 R HA -0.106 3.189 4.340 -1.741 0.000 0.232 99 R C -0.147 176.114 176.300 -0.066 0.000 1.126 99 R CA 1.649 57.715 56.100 -0.057 0.000 0.963 99 R CB -1.282 28.984 30.300 -0.056 0.000 0.858 99 R HN 0.424 nan 8.270 nan 0.000 0.435 100 P HA -0.078 nan 4.420 nan 0.000 0.218 100 P C 0.742 177.998 177.300 -0.072 0.000 1.148 100 P CA 1.532 64.599 63.100 -0.056 0.000 0.822 100 P CB -0.010 31.666 31.700 -0.040 0.000 0.784 101 T N -0.181 114.343 114.554 -0.050 0.000 2.777 101 T HA -0.108 3.197 4.350 -1.741 0.000 0.266 101 T C 1.646 176.301 174.700 -0.075 0.000 1.040 101 T CA 0.837 62.906 62.100 -0.051 0.000 1.141 101 T CB -0.867 68.023 68.868 0.037 0.000 0.868 101 T HN 0.003 nan 8.240 nan 0.000 0.444 102 L N 1.597 122.744 121.223 -0.128 0.000 2.017 102 L HA -0.037 3.258 4.340 -1.741 0.000 0.208 102 L C 2.251 178.974 176.870 -0.245 0.000 1.073 102 L CA 1.811 56.427 54.840 -0.374 0.000 0.745 102 L CB -0.769 40.948 42.059 -0.570 0.000 0.894 102 L HN 0.248 nan 8.230 nan 0.000 0.432 103 E N -0.692 119.408 120.200 -0.167 0.000 2.085 103 E HA -0.299 3.007 4.350 -1.741 0.000 0.194 103 E C 2.310 178.847 176.600 -0.104 0.000 0.994 103 E CA 1.402 57.730 56.400 -0.121 0.000 0.801 103 E CB -0.232 29.413 29.700 -0.090 0.000 0.743 103 E HN 0.453 nan 8.360 nan 0.000 0.453 104 R N 0.372 120.800 120.500 -0.119 0.000 2.073 104 R HA -0.140 3.155 4.340 -1.741 0.000 0.234 104 R C 2.223 178.473 176.300 -0.084 0.000 1.134 104 R CA 1.846 57.872 56.100 -0.123 0.000 0.952 104 R CB -0.319 29.848 30.300 -0.223 0.000 0.850 104 R HN 0.057 nan 8.270 nan 0.000 0.433 105 T N 1.465 115.969 114.554 -0.082 0.000 2.788 105 T HA -0.081 3.224 4.350 -1.741 0.000 0.268 105 T C 1.747 176.436 174.700 -0.019 0.000 1.044 105 T CA 1.346 63.458 62.100 0.020 0.000 1.139 105 T CB -0.077 68.831 68.868 0.067 0.000 0.867 105 T HN 0.189 nan 8.240 nan 0.000 0.454 106 L N 0.262 121.440 121.223 -0.074 0.000 2.046 106 L HA -0.083 3.212 4.340 -1.741 0.000 0.208 106 L C 2.815 179.649 176.870 -0.060 0.000 1.077 106 L CA 1.434 56.224 54.840 -0.082 0.000 0.747 106 L CB -0.468 41.535 42.059 -0.093 0.000 0.896 106 L HN 0.181 nan 8.230 nan 0.000 0.432 107 R N -0.734 119.739 120.500 -0.043 0.000 2.115 107 R HA -0.087 3.209 4.340 -1.741 0.000 0.230 107 R C 2.239 178.537 176.300 -0.003 0.000 1.111 107 R CA 0.858 56.943 56.100 -0.026 0.000 0.976 107 R CB -0.358 29.928 30.300 -0.023 0.000 0.870 107 R HN 0.169 nan 8.270 nan 0.000 0.445 108 V N 1.405 121.334 119.914 0.026 0.000 2.307 108 V HA -0.192 2.883 4.120 -1.741 0.000 0.245 108 V C 2.170 178.280 176.094 0.026 0.000 1.045 108 V CA 1.588 63.931 62.300 0.072 0.000 1.024 108 V CB -0.304 31.626 31.823 0.178 0.000 0.651 108 V HN 0.262 nan 8.190 nan 0.000 0.449 109 L N -0.939 120.263 121.223 -0.035 0.000 2.291 109 L HA -0.081 3.214 4.340 -1.741 0.000 0.214 109 L C 1.218 178.030 176.870 -0.098 0.000 1.120 109 L CA 0.749 55.520 54.840 -0.116 0.000 0.799 109 L CB -0.512 41.416 42.059 -0.219 0.000 0.925 109 L HN 0.428 nan 8.230 nan 0.000 0.446 110 Q N 0.187 119.946 119.800 -0.068 0.000 2.463 110 Q HA -0.182 3.113 4.340 -1.741 0.000 0.299 110 Q C -0.856 175.093 176.000 -0.085 0.000 1.353 110 Q CA 0.342 56.108 55.803 -0.062 0.000 0.828 110 Q CB -1.556 27.156 28.738 -0.045 0.000 1.157 110 Q HN 0.437 nan 8.270 nan 0.000 0.436 111 L N -1.160 119.996 121.223 -0.111 0.000 2.323 111 L HA 0.392 3.687 4.340 -1.741 0.000 0.265 111 L C 0.818 177.621 176.870 -0.111 0.000 1.012 111 L CA -1.028 53.726 54.840 -0.143 0.000 0.820 111 L CB 1.245 43.163 42.059 -0.235 0.000 1.334 111 L HN -0.066 nan 8.230 nan 0.000 0.427 112 D N -0.308 120.042 120.400 -0.082 0.000 2.289 112 D HA 0.033 3.628 4.640 -1.741 0.000 0.207 112 D C -0.636 175.727 176.300 0.104 0.000 0.966 112 D CA 1.276 55.292 54.000 0.027 0.000 0.868 112 D CB 0.286 41.161 40.800 0.125 0.000 0.943 112 D HN 0.407 nan 8.370 nan 0.000 0.514 113 Y N -1.974 118.282 120.300 -0.073 0.000 2.656 113 Y HA 0.476 3.972 4.550 -1.756 0.000 0.334 113 Y C -0.980 174.877 175.900 -0.072 0.000 1.179 113 Y CA -1.824 56.222 58.100 -0.090 0.000 1.050 113 Y CB 0.737 39.142 38.460 -0.092 0.000 1.308 113 Y HN -0.238 nan 8.280 nan 0.000 0.456 114 V N -1.260 118.657 119.914 0.004 0.000 2.769 114 V HA 0.485 3.561 4.120 -1.741 0.000 0.312 114 V C 0.030 176.142 176.094 0.031 0.000 1.058 114 V CA -0.486 61.802 62.300 -0.019 0.000 0.952 114 V CB 2.022 33.890 31.823 0.076 0.000 1.019 114 V HN 0.999 nan 8.190 nan 0.000 0.445 115 D N 1.012 121.309 120.400 -0.172 0.000 2.183 115 D HA 0.081 3.676 4.640 -1.741 0.000 0.203 115 D C 0.130 176.154 176.300 -0.459 0.000 0.969 115 D CA 1.517 55.267 54.000 -0.417 0.000 0.842 115 D CB 0.654 40.790 40.800 -1.107 0.000 0.957 115 D HN 0.445 nan 8.370 nan 0.000 0.484 116 L N -0.240 120.759 121.223 -0.373 0.000 2.482 116 L HA 0.365 3.660 4.340 -1.741 0.000 0.263 116 L C -2.017 174.874 176.870 0.035 0.000 0.957 116 L CA -0.898 53.867 54.840 -0.125 0.000 0.836 116 L CB 2.282 44.326 42.059 -0.025 0.000 1.324 116 L HN -0.233 nan 8.230 nan 0.000 0.406 117 Y N 5.683 125.928 120.300 -0.092 0.000 2.361 117 Y HA 0.764 4.264 4.550 -1.750 0.000 0.337 117 Y C -0.772 175.097 175.900 -0.052 0.000 0.965 117 Y CA -1.210 56.844 58.100 -0.078 0.000 1.091 117 Y CB 1.540 39.947 38.460 -0.088 0.000 1.182 117 Y HN 0.615 nan 8.280 nan 0.000 0.450 118 I N 3.891 124.232 120.570 -0.380 0.000 2.730 118 I HA 0.565 3.690 4.170 -1.741 0.000 0.298 118 I C -0.973 174.945 176.117 -0.333 0.000 1.089 118 I CA -1.166 59.985 61.300 -0.248 0.000 1.041 118 I CB 2.368 40.305 38.000 -0.105 0.000 1.235 118 I HN 0.465 nan 8.210 nan 0.000 0.423 119 I N 3.768 124.215 120.570 -0.204 0.000 2.581 119 I HA -0.010 3.115 4.170 -1.741 0.000 0.285 119 I C 1.344 177.454 176.117 -0.011 0.000 1.129 119 I CA 0.492 61.713 61.300 -0.132 0.000 1.397 119 I CB 0.658 38.621 38.000 -0.062 0.000 1.399 119 I HN 0.858 nan 8.210 nan 0.000 0.537 120 E N 5.671 125.900 120.200 0.048 0.000 2.106 120 E HA -0.103 3.203 4.350 -1.741 0.000 0.192 120 E C 0.126 176.819 176.600 0.156 0.000 0.984 120 E CA 0.860 57.331 56.400 0.118 0.000 0.806 120 E CB 0.453 30.313 29.700 0.266 0.000 0.750 120 E HN 0.579 nan 8.360 nan 0.000 0.458 121 V N -4.096 115.871 119.914 0.087 0.000 3.147 121 V HA 0.343 3.418 4.120 -1.741 0.000 0.306 121 V C -2.402 173.691 176.094 -0.002 0.000 1.209 121 V CA -1.577 60.720 62.300 -0.005 0.000 1.023 121 V CB 1.743 33.403 31.823 -0.271 0.000 1.059 121 V HN -0.158 nan 8.190 nan 0.000 0.435 122 P HA 0.060 nan 4.420 nan 0.000 0.233 122 P C 0.329 177.413 177.300 -0.359 0.000 1.167 122 P CA 0.664 63.492 63.100 -0.454 0.000 0.770 122 P CB 0.100 31.245 31.700 -0.924 0.000 0.837 123 M N 0.082 119.347 119.600 -0.560 0.000 2.277 123 M HA 0.467 3.902 4.480 -1.741 0.000 0.350 123 M C 0.337 176.146 176.300 -0.819 0.000 1.180 123 M CA -0.648 54.146 55.300 -0.844 0.000 1.103 123 M CB 1.449 33.142 32.600 -1.513 0.000 1.577 123 M HN -0.202 nan 8.290 nan 0.000 0.459 124 A N 3.722 126.321 122.820 -0.368 0.000 2.301 124 A HA 0.827 4.103 4.320 -1.741 0.000 0.312 124 A C -1.005 176.620 177.584 0.068 0.000 1.182 124 A CA -0.529 51.324 52.037 -0.307 0.000 0.826 124 A CB 0.406 19.435 19.000 0.049 0.000 1.134 124 A HN 0.820 nan 8.150 nan 0.000 0.501 125 F N 0.640 120.380 119.950 -0.350 0.000 2.575 125 F HA 0.415 3.899 4.527 -1.738 0.000 0.330 125 F C 0.776 176.582 175.800 0.009 0.000 1.056 125 F CA -1.262 56.686 58.000 -0.086 0.000 0.964 125 F CB 1.625 40.538 39.000 -0.145 0.000 1.258 125 F HN 0.558 nan 8.300 nan 0.000 0.484 126 K N 2.744 123.353 120.400 0.349 0.000 2.491 126 K HA 0.073 3.348 4.320 -1.741 0.000 0.279 126 K C -2.545 174.131 176.600 0.127 0.000 1.026 126 K CA -1.135 55.299 56.287 0.246 0.000 1.070 126 K CB 0.358 32.998 32.500 0.235 0.000 0.887 126 K HN 0.074 nan 8.250 nan 0.000 0.481 127 P HA 0.164 nan 4.420 nan 0.000 0.271 127 P C -0.338 177.000 177.300 0.063 0.000 1.216 127 P CA -0.164 62.934 63.100 -0.003 0.000 0.771 127 P CB 1.371 33.028 31.700 -0.071 0.000 0.864 128 G N 1.668 110.515 108.800 0.078 0.000 2.335 128 G HA2 0.120 3.035 3.960 -1.741 0.000 0.291 128 G HA3 0.120 3.035 3.960 -1.741 0.000 0.291 128 G C -1.000 173.965 174.900 0.108 0.000 1.261 128 G CA -0.516 44.640 45.100 0.093 0.000 0.871 128 G HN 0.252 nan 8.290 nan 0.000 0.491 129 D N 0.058 120.524 120.400 0.110 0.000 2.342 129 D HA 0.329 3.924 4.640 -1.741 0.000 0.221 129 D C 0.112 176.497 176.300 0.142 0.000 1.101 129 D CA 0.363 54.432 54.000 0.116 0.000 0.837 129 D CB 0.979 41.836 40.800 0.094 0.000 0.938 129 D HN 0.225 nan 8.370 nan 0.000 0.508 130 E N 0.221 120.522 120.200 0.168 0.000 2.165 130 E HA 0.299 3.605 4.350 -1.741 0.000 0.266 130 E C 0.718 177.473 176.600 0.258 0.000 0.889 130 E CA -0.443 56.081 56.400 0.207 0.000 0.756 130 E CB 0.940 30.767 29.700 0.212 0.000 1.131 130 E HN -0.069 nan 8.360 nan 0.000 0.411 131 I N 3.337 124.025 120.570 0.197 0.000 2.286 131 I HA -0.197 2.929 4.170 -1.741 0.000 0.248 131 I C 0.153 176.446 176.117 0.294 0.000 1.115 131 I CA 1.125 62.483 61.300 0.097 0.000 1.392 131 I CB -0.020 37.748 38.000 -0.387 0.000 1.065 131 I HN 0.472 nan 8.210 nan 0.000 0.418 132 Y N 1.274 121.963 120.300 0.648 0.000 2.863 132 Y HA 0.361 3.866 4.550 -1.742 0.000 0.348 132 Y C -2.382 173.861 175.900 0.570 0.000 1.028 132 Y CA -2.946 55.686 58.100 0.887 0.000 1.213 132 Y CB 0.006 39.079 38.460 1.022 0.000 1.120 132 Y HN -0.063 nan 8.280 nan 0.000 0.598 133 P HA 0.359 nan 4.420 nan 0.000 0.287 133 P C -0.826 176.559 177.300 0.142 0.000 1.281 133 P CA -0.379 62.897 63.100 0.293 0.000 0.781 133 P CB 1.303 33.169 31.700 0.277 0.000 0.903 134 R N 1.061 121.521 120.500 -0.068 0.000 2.643 134 R HA 0.431 3.726 4.340 -1.741 0.000 0.269 134 R C -0.670 175.530 176.300 -0.166 0.000 1.037 134 R CA -1.005 54.953 56.100 -0.237 0.000 0.894 134 R CB 0.688 30.564 30.300 -0.706 0.000 1.238 134 R HN 0.288 nan 8.270 nan 0.000 0.459 135 D N 0.672 120.988 120.400 -0.139 0.000 2.384 135 D HA -0.061 3.534 4.640 -1.741 0.000 0.244 135 D C 0.689 176.924 176.300 -0.109 0.000 1.251 135 D CA -0.464 53.481 54.000 -0.092 0.000 0.961 135 D CB 0.581 41.340 40.800 -0.069 0.000 1.116 135 D HN 0.707 nan 8.370 nan 0.000 0.484 136 E N -0.364 119.793 120.200 -0.073 0.000 2.267 136 E HA -0.263 3.042 4.350 -1.741 0.000 0.197 136 E C 0.938 177.489 176.600 -0.081 0.000 0.998 136 E CA 0.696 57.055 56.400 -0.069 0.000 0.830 136 E CB -0.472 29.202 29.700 -0.044 0.000 0.751 136 E HN 0.308 nan 8.360 nan 0.000 0.491 137 N N 0.586 119.235 118.700 -0.084 0.000 2.550 137 N HA -0.042 3.653 4.740 -1.741 0.000 0.186 137 N C 1.111 176.549 175.510 -0.121 0.000 1.110 137 N CA 1.119 54.118 53.050 -0.085 0.000 0.912 137 N CB 0.516 38.960 38.487 -0.071 0.000 0.968 137 N HN 0.490 nan 8.380 nan 0.000 0.448 138 G N 0.764 109.459 108.800 -0.175 0.000 2.148 138 G HA2 -0.321 2.595 3.960 -1.741 0.000 0.254 138 G HA3 -0.321 2.595 3.960 -1.741 0.000 0.254 138 G C 0.168 174.858 174.900 -0.349 0.000 0.981 138 G CA 0.261 45.196 45.100 -0.275 0.000 0.670 138 G HN 0.440 nan 8.290 nan 0.000 0.528 139 K N -0.002 120.252 120.400 -0.243 0.000 2.339 139 K HA 0.336 3.611 4.320 -1.741 0.000 0.286 139 K C 0.111 176.547 176.600 -0.274 0.000 1.050 139 K CA -0.885 55.278 56.287 -0.207 0.000 0.956 139 K CB 0.234 32.659 32.500 -0.125 0.000 0.990 139 K HN 0.208 nan 8.250 nan 0.000 0.475 140 W N 5.315 126.470 121.300 -0.242 0.000 2.308 140 W HA 0.090 3.706 4.660 -1.740 0.000 0.324 140 W C -0.082 176.155 176.519 -0.471 0.000 1.387 140 W CA -0.508 56.632 57.345 -0.341 0.000 1.250 140 W CB 0.416 29.611 29.460 -0.442 0.000 1.257 140 W HN 0.313 nan 8.180 nan 0.000 0.554 141 L N 6.239 127.489 121.223 0.045 0.000 2.302 141 L HA 0.270 3.565 4.340 -1.741 0.000 0.285 141 L C -0.045 176.986 176.870 0.268 0.000 1.090 141 L CA -0.557 54.330 54.840 0.078 0.000 0.866 141 L CB -0.455 41.665 42.059 0.102 0.000 1.244 141 L HN 0.433 nan 8.230 nan 0.000 0.435 142 Y N 1.977 122.336 120.300 0.098 0.000 2.316 142 Y HA 0.273 3.779 4.550 -1.740 0.000 0.324 142 Y C 0.490 176.503 175.900 0.188 0.000 1.267 142 Y CA -0.853 57.333 58.100 0.143 0.000 1.311 142 Y CB 1.581 40.074 38.460 0.055 0.000 1.267 142 Y HN 0.455 nan 8.280 nan 0.000 0.516 143 H N 2.492 121.742 119.070 0.300 0.000 2.637 143 H HA 0.170 3.682 4.556 -1.741 0.000 0.363 143 H C -1.012 174.380 175.328 0.107 0.000 1.131 143 H CA -1.018 55.129 56.048 0.164 0.000 1.183 143 H CB 2.041 31.881 29.762 0.130 0.000 1.637 143 H HN 0.601 nan 8.280 nan 0.000 0.531 144 K N 2.751 123.063 120.400 -0.147 0.000 2.419 144 K HA 0.072 3.347 4.320 -1.741 0.000 0.282 144 K C -0.417 176.263 176.600 0.133 0.000 1.056 144 K CA 0.004 56.271 56.287 -0.034 0.000 1.035 144 K CB 0.365 32.800 32.500 -0.108 0.000 0.921 144 K HN 0.416 nan 8.250 nan 0.000 0.472 145 S N 3.302 119.072 115.700 0.116 0.000 2.592 145 S HA 0.119 3.544 4.470 -1.741 0.000 0.271 145 S C 0.019 174.670 174.600 0.085 0.000 1.326 145 S CA -0.675 57.604 58.200 0.132 0.000 1.024 145 S CB 0.674 63.938 63.200 0.106 0.000 0.921 145 S HN 0.710 nan 8.310 nan 0.000 0.527 146 N N 1.730 120.481 118.700 0.086 0.000 2.751 146 N HA 0.185 3.880 4.740 -1.741 0.000 0.234 146 N C 0.396 175.942 175.510 0.061 0.000 1.403 146 N CA -0.151 52.936 53.050 0.062 0.000 0.747 146 N CB -0.012 38.516 38.487 0.069 0.000 1.326 146 N HN 0.483 nan 8.380 nan 0.000 0.532 147 L N -0.111 121.138 121.223 0.043 0.000 2.079 147 L HA -0.186 3.109 4.340 -1.741 0.000 0.210 147 L C 2.043 178.985 176.870 0.120 0.000 1.081 147 L CA 1.236 56.116 54.840 0.067 0.000 0.752 147 L CB -0.326 41.750 42.059 0.029 0.000 0.896 147 L HN 0.480 nan 8.230 nan 0.000 0.433 148 C N -0.323 119.031 119.300 0.089 0.000 2.440 148 C HA -0.100 3.315 4.460 -1.741 0.000 0.278 148 C C 3.122 178.203 174.990 0.151 0.000 1.295 148 C CA 0.767 59.857 59.018 0.121 0.000 1.738 148 C CB -0.880 26.903 27.740 0.070 0.000 1.987 148 C HN 0.617 nan 8.230 nan 0.000 0.492 149 A N -0.083 122.799 122.820 0.103 0.000 1.929 149 A HA -0.116 3.159 4.320 -1.741 0.000 0.216 149 A C 2.182 179.815 177.584 0.082 0.000 1.176 149 A CA 2.256 54.344 52.037 0.085 0.000 0.628 149 A CB -1.006 18.032 19.000 0.064 0.000 0.816 149 A HN 0.542 nan 8.150 nan 0.000 0.444 150 T N -1.176 113.427 114.554 0.081 0.000 2.684 150 T HA -0.200 3.105 4.350 -1.741 0.000 0.267 150 T C 1.632 176.381 174.700 0.082 0.000 1.036 150 T CA 1.210 63.334 62.100 0.040 0.000 1.148 150 T CB -0.379 68.464 68.868 -0.043 0.000 0.863 150 T HN 0.693 nan 8.240 nan 0.000 0.436 151 W N 2.181 123.464 121.300 -0.029 0.000 2.342 151 W HA -0.141 3.469 4.660 -1.750 0.000 0.297 151 W C 1.865 178.391 176.519 0.011 0.000 1.213 151 W CA 1.288 58.626 57.345 -0.012 0.000 1.251 151 W CB -0.106 29.358 29.460 0.005 0.000 1.136 151 W HN 0.454 nan 8.180 nan 0.000 0.526 152 E N 0.249 120.514 120.200 0.108 0.000 2.077 152 E HA -0.189 3.116 4.350 -1.741 0.000 0.193 152 E C 2.372 178.930 176.600 -0.071 0.000 0.989 152 E CA 1.313 57.722 56.400 0.014 0.000 0.800 152 E CB -0.466 29.269 29.700 0.058 0.000 0.746 152 E HN 0.226 nan 8.360 nan 0.000 0.452 153 A N 1.242 124.028 122.820 -0.056 0.000 1.972 153 A HA -0.171 3.105 4.320 -1.741 0.000 0.219 153 A C 2.153 179.659 177.584 -0.131 0.000 1.169 153 A CA 1.146 53.142 52.037 -0.068 0.000 0.635 153 A CB -0.269 18.710 19.000 -0.034 0.000 0.810 153 A HN 0.113 nan 8.150 nan 0.000 0.446 154 M N -0.478 118.982 119.600 -0.233 0.000 2.132 154 M HA -0.128 3.307 4.480 -1.741 0.000 0.263 154 M C 1.906 177.974 176.300 -0.387 0.000 1.065 154 M CA 1.459 56.553 55.300 -0.344 0.000 1.122 154 M CB -1.450 30.773 32.600 -0.628 0.000 1.365 154 M HN 0.527 nan 8.290 nan 0.000 0.411 155 E N 0.451 120.389 120.200 -0.436 0.000 2.118 155 E HA -0.164 3.141 4.350 -1.741 0.000 0.195 155 E C 2.030 178.595 176.600 -0.057 0.000 0.992 155 E CA 1.366 57.664 56.400 -0.170 0.000 0.804 155 E CB -0.145 29.529 29.700 -0.043 0.000 0.741 155 E HN 0.514 nan 8.360 nan 0.000 0.458 156 A N 0.541 123.313 122.820 -0.080 0.000 1.972 156 A HA -0.177 3.098 4.320 -1.741 0.000 0.219 156 A C 2.358 179.896 177.584 -0.076 0.000 1.169 156 A CA 1.038 53.044 52.037 -0.051 0.000 0.635 156 A CB -0.640 18.332 19.000 -0.047 0.000 0.810 156 A HN 0.354 nan 8.150 nan 0.000 0.446 157 C N -0.853 118.377 119.300 -0.116 0.000 2.446 157 C HA -0.029 3.386 4.460 -1.741 0.000 0.277 157 C C 2.646 177.549 174.990 -0.145 0.000 1.275 157 C CA 1.261 60.201 59.018 -0.129 0.000 1.727 157 C CB -0.947 26.704 27.740 -0.148 0.000 2.010 157 C HN 0.750 nan 8.230 nan 0.000 0.486 158 K N 1.123 121.404 120.400 -0.198 0.000 2.026 158 K HA -0.171 3.104 4.320 -1.741 0.000 0.208 158 K C 1.501 178.007 176.600 -0.158 0.000 1.048 158 K CA 1.948 58.081 56.287 -0.256 0.000 0.929 158 K CB -0.258 31.914 32.500 -0.546 0.000 0.713 158 K HN 0.332 nan 8.250 nan 0.000 0.439 159 D N 0.339 120.700 120.400 -0.065 0.000 2.190 159 D HA -0.171 3.424 4.640 -1.741 0.000 0.200 159 D C 1.522 177.800 176.300 -0.036 0.000 0.992 159 D CA 1.423 55.426 54.000 0.004 0.000 0.854 159 D CB -0.134 40.692 40.800 0.044 0.000 0.936 159 D HN 0.407 nan 8.370 nan 0.000 0.462 160 A N -0.565 122.221 122.820 -0.057 0.000 2.208 160 A HA 0.389 3.665 4.320 -1.741 0.000 0.209 160 A C 1.817 179.361 177.584 -0.067 0.000 1.161 160 A CA 1.156 53.159 52.037 -0.056 0.000 0.782 160 A CB -0.111 18.853 19.000 -0.059 0.000 0.816 160 A HN 0.266 nan 8.150 nan 0.000 0.477 161 G N -1.220 107.527 108.800 -0.088 0.000 2.141 161 G HA2 -0.242 2.674 3.960 -1.741 0.000 0.242 161 G HA3 -0.242 2.674 3.960 -1.741 0.000 0.242 161 G C 0.672 175.518 174.900 -0.090 0.000 0.982 161 G CA 0.413 45.451 45.100 -0.105 0.000 0.662 161 G HN 0.462 nan 8.290 nan 0.000 0.527 162 L N -0.552 120.623 121.223 -0.080 0.000 2.492 162 L HA 0.494 3.789 4.340 -1.741 0.000 0.223 162 L C 1.033 177.885 176.870 -0.030 0.000 1.132 162 L CA 0.756 55.565 54.840 -0.053 0.000 0.850 162 L CB 0.545 42.541 42.059 -0.105 0.000 0.966 162 L HN 0.336 nan 8.230 nan 0.000 0.454 163 V N -1.222 118.653 119.914 -0.065 0.000 2.924 163 V HA 0.171 3.246 4.120 -1.741 0.000 0.300 163 V C 0.157 176.192 176.094 -0.099 0.000 1.227 163 V CA -0.705 61.566 62.300 -0.048 0.000 0.954 163 V CB 2.247 34.016 31.823 -0.091 0.000 1.055 163 V HN 0.067 nan 8.190 nan 0.000 0.429 164 K N 2.512 122.867 120.400 -0.074 0.000 2.076 164 K HA 0.271 3.546 4.320 -1.741 0.000 0.204 164 K C 0.344 176.880 176.600 -0.105 0.000 1.051 164 K CA 1.088 57.303 56.287 -0.120 0.000 0.949 164 K CB 0.140 32.580 32.500 -0.100 0.000 0.726 164 K HN 0.668 nan 8.250 nan 0.000 0.443 165 S N 0.111 115.764 115.700 -0.078 0.000 2.548 165 S HA 0.499 3.924 4.470 -1.741 0.000 0.286 165 S C -0.960 173.626 174.600 -0.024 0.000 1.098 165 S CA -0.867 57.312 58.200 -0.035 0.000 0.930 165 S CB 1.894 65.124 63.200 0.051 0.000 1.070 165 S HN 0.037 nan 8.310 nan 0.000 0.480 166 L N 1.567 122.788 121.223 -0.003 0.000 2.346 166 L HA 0.919 4.214 4.340 -1.741 0.000 0.274 166 L C 0.563 177.558 176.870 0.210 0.000 1.007 166 L CA -0.522 54.328 54.840 0.018 0.000 0.818 166 L CB 1.896 43.831 42.059 -0.206 0.000 1.284 166 L HN 0.844 nan 8.230 nan 0.000 0.424 167 G N 0.891 109.810 108.800 0.197 0.000 2.827 167 G HA2 0.757 3.672 3.960 -1.741 0.000 0.296 167 G HA3 0.757 3.672 3.960 -1.741 0.000 0.296 167 G C -1.318 173.607 174.900 0.043 0.000 1.362 167 G CA -0.323 44.873 45.100 0.160 0.000 0.809 167 G HN 0.580 nan 8.290 nan 0.000 0.522 168 V N -3.294 116.516 119.914 -0.173 0.000 3.160 168 V HA 0.953 4.028 4.120 -1.741 0.000 0.310 168 V C -0.503 175.452 176.094 -0.232 0.000 1.181 168 V CA -0.694 61.313 62.300 -0.488 0.000 1.047 168 V CB 1.399 32.380 31.823 -1.402 0.000 1.068 168 V HN 1.337 nan 8.190 nan 0.000 0.441 169 S N 1.098 116.715 115.700 -0.138 0.000 2.536 169 S HA 0.569 3.994 4.470 -1.741 0.000 0.271 169 S C -0.181 174.639 174.600 0.366 0.000 1.134 169 S CA -0.045 58.248 58.200 0.155 0.000 0.897 169 S CB 1.035 64.331 63.200 0.159 0.000 1.094 169 S HN 1.314 nan 8.310 nan 0.000 0.473 170 N N 1.082 120.020 118.700 0.397 0.000 2.747 170 N HA -0.150 3.545 4.740 -1.741 0.000 0.249 170 N C -1.265 174.410 175.510 0.275 0.000 1.107 170 N CA 0.889 54.159 53.050 0.367 0.000 0.707 170 N CB -1.393 37.255 38.487 0.267 0.000 1.054 170 N HN 0.446 nan 8.380 nan 0.000 0.555 171 F N 1.542 121.508 119.950 0.027 0.000 2.408 171 F HA 0.311 3.798 4.527 -1.733 0.000 0.344 171 F C 1.290 177.080 175.800 -0.018 0.000 1.112 171 F CA -1.226 56.752 58.000 -0.037 0.000 1.096 171 F CB 0.843 39.816 39.000 -0.043 0.000 1.129 171 F HN 0.063 nan 8.300 nan 0.000 0.486 172 N N 2.033 120.728 118.700 -0.008 0.000 2.447 172 N HA 0.253 3.949 4.740 -1.741 0.000 0.271 172 N C 1.155 176.572 175.510 -0.154 0.000 1.226 172 N CA -0.699 52.317 53.050 -0.056 0.000 0.980 172 N CB 0.475 38.889 38.487 -0.122 0.000 1.206 172 N HN 0.525 nan 8.380 nan 0.000 0.558 173 R N -0.003 120.279 120.500 -0.363 0.000 2.112 173 R HA -0.227 3.068 4.340 -1.741 0.000 0.242 173 R C 1.865 177.867 176.300 -0.497 0.000 1.137 173 R CA 1.647 57.306 56.100 -0.735 0.000 0.944 173 R CB -0.339 29.270 30.300 -1.151 0.000 0.857 173 R HN 0.765 nan 8.270 nan 0.000 0.435 174 R N 0.538 120.816 120.500 -0.371 0.000 2.080 174 R HA -0.188 3.107 4.340 -1.741 0.000 0.236 174 R C 2.349 178.544 176.300 -0.174 0.000 1.137 174 R CA 2.271 58.226 56.100 -0.242 0.000 0.943 174 R CB -0.314 29.867 30.300 -0.198 0.000 0.846 174 R HN 0.475 nan 8.270 nan 0.000 0.431 175 Q N 0.213 119.901 119.800 -0.188 0.000 2.135 175 Q HA -0.146 3.149 4.340 -1.741 0.000 0.204 175 Q C 2.309 178.308 176.000 -0.001 0.000 0.981 175 Q CA 1.561 57.257 55.803 -0.178 0.000 0.856 175 Q CB -0.096 28.376 28.738 -0.443 0.000 0.902 175 Q HN 0.392 nan 8.270 nan 0.000 0.425 176 L N 0.415 121.664 121.223 0.044 0.000 2.046 176 L HA -0.209 3.086 4.340 -1.741 0.000 0.208 176 L C 2.144 179.012 176.870 -0.005 0.000 1.077 176 L CA 1.275 56.169 54.840 0.089 0.000 0.747 176 L CB -0.282 41.900 42.059 0.205 0.000 0.896 176 L HN 0.250 nan 8.230 nan 0.000 0.432 177 E N -0.250 119.943 120.200 -0.010 0.000 2.110 177 E HA -0.248 3.057 4.350 -1.741 0.000 0.193 177 E C 2.097 178.666 176.600 -0.052 0.000 0.988 177 E CA 0.765 57.160 56.400 -0.008 0.000 0.804 177 E CB -0.094 29.614 29.700 0.013 0.000 0.745 177 E HN 0.193 nan 8.360 nan 0.000 0.458 178 L N 1.005 122.190 121.223 -0.063 0.000 2.010 178 L HA -0.271 3.024 4.340 -1.741 0.000 0.219 178 L C 1.999 178.818 176.870 -0.086 0.000 1.077 178 L CA 1.649 56.450 54.840 -0.063 0.000 0.773 178 L CB -0.407 41.612 42.059 -0.066 0.000 0.892 178 L HN 0.193 nan 8.230 nan 0.000 0.436 179 I N -1.210 119.272 120.570 -0.146 0.000 2.163 179 I HA -0.251 2.874 4.170 -1.741 0.000 0.240 179 I C 2.516 178.491 176.117 -0.235 0.000 1.081 179 I CA 1.281 62.404 61.300 -0.294 0.000 1.353 179 I CB -1.339 36.294 38.000 -0.611 0.000 1.054 179 I HN 0.224 nan 8.210 nan 0.000 0.407 180 L N 0.692 121.796 121.223 -0.198 0.000 2.191 180 L HA -0.161 3.135 4.340 -1.741 0.000 0.212 180 L C 1.435 178.259 176.870 -0.077 0.000 1.103 180 L CA 1.002 55.750 54.840 -0.154 0.000 0.769 180 L CB -0.499 41.436 42.059 -0.207 0.000 0.908 180 L HN 0.311 nan 8.230 nan 0.000 0.438 181 N N -0.261 118.405 118.700 -0.056 0.000 2.268 181 N HA 0.011 3.707 4.740 -1.741 0.000 0.204 181 N C 0.280 175.781 175.510 -0.016 0.000 1.124 181 N CA 0.188 53.226 53.050 -0.021 0.000 0.838 181 N CB 0.184 38.666 38.487 -0.008 0.000 0.994 181 N HN 0.231 nan 8.380 nan 0.000 0.489 182 K N 2.217 122.602 120.400 -0.025 0.000 2.451 182 K HA 0.080 3.356 4.320 -1.741 0.000 0.280 182 K C -2.376 174.232 176.600 0.013 0.000 1.020 182 K CA -1.171 55.116 56.287 -0.001 0.000 1.008 182 K CB 0.428 32.936 32.500 0.013 0.000 0.917 182 K HN -0.092 nan 8.250 nan 0.000 0.478 183 P HA 0.023 nan 4.420 nan 0.000 0.266 183 P C 0.173 177.488 177.300 0.024 0.000 1.215 183 P CA 0.501 63.612 63.100 0.017 0.000 0.763 183 P CB 0.683 32.392 31.700 0.016 0.000 0.806 184 G N 2.433 111.244 108.800 0.018 0.000 2.159 184 G HA2 -0.280 2.635 3.960 -1.741 0.000 0.256 184 G HA3 -0.280 2.635 3.960 -1.741 0.000 0.256 184 G C 0.014 174.929 174.900 0.024 0.000 0.977 184 G CA -0.225 44.885 45.100 0.016 0.000 0.652 184 G HN 0.620 nan 8.290 nan 0.000 0.531 185 L N 0.569 121.815 121.223 0.039 0.000 2.667 185 L HA 0.308 3.603 4.340 -1.741 0.000 0.278 185 L C 1.480 178.367 176.870 0.028 0.000 1.217 185 L CA 1.157 56.041 54.840 0.072 0.000 0.935 185 L CB 0.353 42.447 42.059 0.058 0.000 1.193 185 L HN 0.180 nan 8.230 nan 0.000 0.493 186 K N 3.422 123.821 120.400 -0.001 0.000 2.240 186 K HA 0.174 3.450 4.320 -1.741 0.000 0.202 186 K C -0.182 176.239 176.600 -0.299 0.000 1.053 186 K CA 0.393 56.548 56.287 -0.221 0.000 0.973 186 K CB 0.291 32.555 32.500 -0.394 0.000 0.924 186 K HN 0.632 nan 8.250 nan 0.000 0.477 187 H N 1.886 121.071 119.070 0.190 0.000 2.762 187 H HA 0.260 3.773 4.556 -1.737 0.000 0.310 187 H C -0.460 175.117 175.328 0.414 0.000 1.004 187 H CA -0.423 55.756 56.048 0.219 0.000 1.267 187 H CB 0.953 30.781 29.762 0.111 0.000 1.437 187 H HN -0.093 nan 8.280 nan 0.000 0.498 188 K N 3.870 124.470 120.400 0.335 0.000 2.414 188 K HA 0.090 3.365 4.320 -1.741 0.000 0.272 188 K C -2.200 174.577 176.600 0.295 0.000 0.993 188 K CA -1.392 55.023 56.287 0.212 0.000 0.964 188 K CB 0.295 32.851 32.500 0.095 0.000 0.925 188 K HN 0.376 nan 8.250 nan 0.000 0.487 189 P HA -0.059 nan 4.420 nan 0.000 0.268 189 P C 0.593 177.950 177.300 0.096 0.000 1.204 189 P CA 0.050 63.225 63.100 0.125 0.000 0.768 189 P CB 0.648 32.216 31.700 -0.221 0.000 0.842 190 V N -0.130 119.859 119.914 0.126 0.000 3.644 190 V HA 0.251 3.326 4.120 -1.741 0.000 0.267 190 V C 0.622 176.760 176.094 0.073 0.000 1.277 190 V CA 0.556 62.911 62.300 0.093 0.000 1.096 190 V CB 0.011 31.898 31.823 0.106 0.000 0.828 190 V HN 0.571 nan 8.190 nan 0.000 0.446 191 S N 0.765 116.506 115.700 0.069 0.000 2.537 191 S HA 0.612 4.038 4.470 -1.741 0.000 0.270 191 S C -1.653 172.967 174.600 0.034 0.000 1.142 191 S CA -0.556 57.682 58.200 0.064 0.000 0.870 191 S CB 1.793 65.049 63.200 0.095 0.000 1.112 191 S HN 0.525 nan 8.310 nan 0.000 0.466 192 N N 2.533 121.264 118.700 0.052 0.000 2.410 192 N HA 0.283 3.978 4.740 -1.741 0.000 0.287 192 N C -1.347 174.228 175.510 0.109 0.000 1.044 192 N CA -0.344 52.737 53.050 0.053 0.000 0.881 192 N CB 1.832 40.363 38.487 0.074 0.000 1.405 192 N HN 0.713 nan 8.380 nan 0.000 0.490 193 Q N 3.143 123.029 119.800 0.144 0.000 2.349 193 Q HA 0.511 3.806 4.340 -1.741 0.000 0.254 193 Q C -0.785 175.409 176.000 0.324 0.000 0.980 193 Q CA -0.582 55.361 55.803 0.234 0.000 0.924 193 Q CB 0.547 29.443 28.738 0.264 0.000 1.209 193 Q HN 0.508 nan 8.270 nan 0.000 0.445 194 V N 0.311 120.320 119.914 0.158 0.000 3.130 194 V HA 0.508 3.584 4.120 -1.741 0.000 0.310 194 V C -0.489 175.221 176.094 -0.641 0.000 1.158 194 V CA -1.284 60.969 62.300 -0.077 0.000 1.029 194 V CB 1.727 33.587 31.823 0.062 0.000 1.057 194 V HN 0.813 nan 8.190 nan 0.000 0.436 195 E N 0.362 119.937 120.200 -1.042 0.000 2.417 195 E HA 0.334 3.639 4.350 -1.741 0.000 0.261 195 E C -0.956 175.515 176.600 -0.215 0.000 1.000 195 E CA 0.029 55.978 56.400 -0.753 0.000 0.919 195 E CB 0.642 30.070 29.700 -0.455 0.000 0.955 195 E HN 0.955 nan 8.360 nan 0.000 0.455 196 C N 5.505 124.731 119.300 -0.122 0.000 2.931 196 C HA 0.627 4.042 4.460 -1.741 0.000 0.370 196 C C -1.770 173.239 174.990 0.032 0.000 1.071 196 C CA -0.309 58.654 59.018 -0.092 0.000 1.266 196 C CB 0.329 28.047 27.740 -0.037 0.000 1.691 196 C HN 1.077 nan 8.230 nan 0.000 0.511 197 H N 2.038 121.238 119.070 0.216 0.000 2.904 197 H HA 0.408 3.918 4.556 -1.743 0.000 0.290 197 H C -3.014 172.466 175.328 0.254 0.000 1.437 197 H CA -1.087 55.097 56.048 0.228 0.000 1.147 197 H CB -0.110 29.752 29.762 0.167 0.000 1.824 197 H HN 0.092 nan 8.280 nan 0.000 0.505 198 P HA -0.132 nan 4.420 nan 0.000 0.221 198 P C 0.498 178.009 177.300 0.352 0.000 1.145 198 P CA 1.319 64.478 63.100 0.099 0.000 0.795 198 P CB 0.022 31.601 31.700 -0.201 0.000 0.775 199 Y N -2.871 117.686 120.300 0.428 0.000 2.511 199 Y HA 0.259 3.765 4.550 -1.740 0.000 0.279 199 Y C 0.667 176.737 175.900 0.284 0.000 1.157 199 Y CA -0.252 58.038 58.100 0.317 0.000 1.300 199 Y CB -0.368 38.295 38.460 0.337 0.000 1.052 199 Y HN -0.089 nan 8.280 nan 0.000 0.529 200 F N 0.325 120.322 119.950 0.079 0.000 3.020 200 F HA 0.177 3.658 4.527 -1.744 0.000 0.389 200 F C 0.830 176.532 175.800 -0.163 0.000 1.265 200 F CA -0.809 57.099 58.000 -0.153 0.000 1.195 200 F CB 0.046 38.850 39.000 -0.326 0.000 2.250 200 F HN -0.138 nan 8.300 nan 0.000 0.627 201 T N -1.655 112.780 114.554 -0.198 0.000 3.148 201 T HA 0.011 3.316 4.350 -1.741 0.000 0.253 201 T C 0.648 175.227 174.700 -0.201 0.000 1.134 201 T CA 0.375 62.431 62.100 -0.072 0.000 1.051 201 T CB -0.125 68.800 68.868 0.096 0.000 0.959 201 T HN 0.480 nan 8.240 nan 0.000 0.525 202 Q N 0.510 120.039 119.800 -0.452 0.000 2.451 202 Q HA -0.115 3.180 4.340 -1.741 0.000 0.305 202 Q C -1.681 174.184 176.000 -0.225 0.000 1.345 202 Q CA 0.934 56.506 55.803 -0.385 0.000 0.854 202 Q CB -1.653 26.960 28.738 -0.209 0.000 1.162 202 Q HN 0.516 nan 8.270 nan 0.000 0.440 203 P HA -0.154 nan 4.420 nan 0.000 0.217 203 P C 1.105 178.297 177.300 -0.179 0.000 1.150 203 P CA 1.189 64.196 63.100 -0.156 0.000 0.832 203 P CB 0.130 31.747 31.700 -0.139 0.000 0.787 204 K N -0.860 119.372 120.400 -0.280 0.000 2.076 204 K HA -0.036 3.240 4.320 -1.741 0.000 0.204 204 K C 2.151 178.595 176.600 -0.261 0.000 1.051 204 K CA 0.591 56.596 56.287 -0.469 0.000 0.949 204 K CB -0.732 31.142 32.500 -1.045 0.000 0.726 204 K HN -0.000 nan 8.250 nan 0.000 0.443 205 L N 1.537 122.731 121.223 -0.048 0.000 2.083 205 L HA -0.130 3.165 4.340 -1.741 0.000 0.209 205 L C 1.999 178.980 176.870 0.184 0.000 1.083 205 L CA 1.278 56.251 54.840 0.221 0.000 0.752 205 L CB -0.496 41.681 42.059 0.196 0.000 0.899 205 L HN 0.100 nan 8.230 nan 0.000 0.433 206 L N -0.454 120.801 121.223 0.053 0.000 2.017 206 L HA -0.214 3.082 4.340 -1.741 0.000 0.208 206 L C 2.463 179.360 176.870 0.045 0.000 1.073 206 L CA 1.865 56.725 54.840 0.033 0.000 0.745 206 L CB -0.803 41.237 42.059 -0.032 0.000 0.894 206 L HN 0.233 nan 8.230 nan 0.000 0.432 207 K N -1.541 118.873 120.400 0.023 0.000 2.026 207 K HA -0.206 3.069 4.320 -1.741 0.000 0.208 207 K C 2.066 178.716 176.600 0.084 0.000 1.048 207 K CA 1.752 58.050 56.287 0.017 0.000 0.929 207 K CB -0.460 32.026 32.500 -0.022 0.000 0.713 207 K HN 0.263 nan 8.250 nan 0.000 0.439 208 F N 1.479 121.464 119.950 0.058 0.000 2.065 208 F HA -0.365 3.117 4.527 -1.743 0.000 0.298 208 F C 2.179 178.110 175.800 0.218 0.000 1.112 208 F CA 1.515 59.621 58.000 0.178 0.000 1.212 208 F CB -0.554 38.639 39.000 0.320 0.000 0.975 208 F HN 0.050 nan 8.300 nan 0.000 0.476 209 C N 0.405 119.850 119.300 0.241 0.000 2.413 209 C HA -0.214 3.201 4.460 -1.741 0.000 0.276 209 C C 2.740 177.728 174.990 -0.005 0.000 1.236 209 C CA 1.322 60.409 59.018 0.115 0.000 1.735 209 C CB -1.358 26.474 27.740 0.153 0.000 2.031 209 C HN 0.557 nan 8.230 nan 0.000 0.474 210 Q N 0.076 119.866 119.800 -0.016 0.000 2.197 210 Q HA -0.278 3.017 4.340 -1.741 0.000 0.207 210 Q C 2.227 178.144 176.000 -0.138 0.000 0.984 210 Q CA 1.538 57.305 55.803 -0.060 0.000 0.869 210 Q CB -0.293 28.415 28.738 -0.050 0.000 0.906 210 Q HN 0.733 nan 8.270 nan 0.000 0.426 211 Q N -0.549 119.108 119.800 -0.238 0.000 2.181 211 Q HA -0.155 3.140 4.340 -1.741 0.000 0.205 211 Q C 0.980 176.638 176.000 -0.570 0.000 0.980 211 Q CA 0.987 56.520 55.803 -0.450 0.000 0.862 211 Q CB 0.134 28.468 28.738 -0.673 0.000 0.905 211 Q HN 0.554 nan 8.270 nan 0.000 0.429 212 H N -0.994 117.915 119.070 -0.268 0.000 2.505 212 H HA 0.100 3.610 4.556 -1.744 0.000 0.286 212 H C -0.339 174.915 175.328 -0.123 0.000 1.072 212 H CA 0.037 55.954 56.048 -0.219 0.000 1.141 212 H CB 0.808 30.383 29.762 -0.312 0.000 1.550 212 H HN 0.158 nan 8.280 nan 0.000 0.547 213 D N 0.849 121.233 120.400 -0.026 0.000 2.907 213 D HA -0.152 3.443 4.640 -1.741 0.000 0.226 213 D C -0.196 176.113 176.300 0.016 0.000 1.141 213 D CA 0.449 54.444 54.000 -0.008 0.000 0.779 213 D CB -1.518 39.282 40.800 -0.000 0.000 1.095 213 D HN 0.451 nan 8.370 nan 0.000 0.430 214 I N 0.630 121.213 120.570 0.021 0.000 2.321 214 I HA 0.216 3.341 4.170 -1.741 0.000 0.291 214 I C 0.739 176.875 176.117 0.032 0.000 0.998 214 I CA -0.837 60.483 61.300 0.033 0.000 1.227 214 I CB 1.678 39.704 38.000 0.042 0.000 1.368 214 I HN -0.297 nan 8.210 nan 0.000 0.466 215 V N 7.385 127.318 119.914 0.033 0.000 2.546 215 V HA 0.284 3.360 4.120 -1.741 0.000 0.284 215 V C 0.496 176.614 176.094 0.041 0.000 1.050 215 V CA -0.374 61.941 62.300 0.026 0.000 0.981 215 V CB 1.613 33.446 31.823 0.017 0.000 0.990 215 V HN 0.463 nan 8.190 nan 0.000 0.474 216 I N 3.512 124.103 120.570 0.034 0.000 2.396 216 I HA 0.247 3.372 4.170 -1.741 0.000 0.292 216 I C 0.350 176.500 176.117 0.054 0.000 0.999 216 I CA 0.046 61.375 61.300 0.049 0.000 1.310 216 I CB 1.606 39.627 38.000 0.035 0.000 1.404 216 I HN 0.557 nan 8.210 nan 0.000 0.496 217 T N 5.834 120.441 114.554 0.088 0.000 2.758 217 T HA 0.415 3.720 4.350 -1.741 0.000 0.285 217 T C 0.155 174.925 174.700 0.116 0.000 0.981 217 T CA -0.452 61.718 62.100 0.118 0.000 0.965 217 T CB 1.195 70.167 68.868 0.173 0.000 0.927 217 T HN 0.677 nan 8.240 nan 0.000 0.448 218 A N 4.460 127.335 122.820 0.093 0.000 2.376 218 A HA 0.520 3.795 4.320 -1.741 0.000 0.298 218 A C -0.041 177.634 177.584 0.152 0.000 1.271 218 A CA -0.579 51.504 52.037 0.077 0.000 0.926 218 A CB -0.597 18.442 19.000 0.064 0.000 1.141 218 A HN 0.819 nan 8.150 nan 0.000 0.539 219 Y N 1.285 121.659 120.300 0.124 0.000 2.326 219 Y HA 0.484 3.984 4.550 -1.749 0.000 0.324 219 Y C 0.679 176.658 175.900 0.133 0.000 1.291 219 Y CA -1.141 57.026 58.100 0.112 0.000 1.348 219 Y CB 0.091 38.614 38.460 0.104 0.000 1.294 219 Y HN 0.698 nan 8.280 nan 0.000 0.525 220 S N 1.697 117.639 115.700 0.403 0.000 3.410 220 S HA -0.132 3.293 4.470 -1.741 0.000 0.369 220 S C -1.782 172.939 174.600 0.201 0.000 0.961 220 S CA 0.651 58.996 58.200 0.241 0.000 1.248 220 S CB -1.286 62.087 63.200 0.289 0.000 0.914 220 S HN 0.830 nan 8.310 nan 0.000 0.497 221 P HA 0.029 nan 4.420 nan 0.000 0.233 221 P C 0.748 178.100 177.300 0.086 0.000 1.167 221 P CA 0.673 63.872 63.100 0.163 0.000 0.770 221 P CB 0.060 31.831 31.700 0.119 0.000 0.837 222 L N -1.615 119.604 121.223 -0.006 0.000 2.769 222 L HA 0.398 3.694 4.340 -1.741 0.000 0.240 222 L C 1.294 178.003 176.870 -0.269 0.000 1.163 222 L CA 0.426 55.203 54.840 -0.104 0.000 0.962 222 L CB -0.476 41.536 42.059 -0.078 0.000 1.258 222 L HN 0.068 nan 8.230 nan 0.000 0.513 223 G N 0.863 109.429 108.800 -0.390 0.000 2.141 223 G HA2 -0.288 2.627 3.960 -1.741 0.000 0.231 223 G HA3 -0.288 2.627 3.960 -1.741 0.000 0.231 223 G C 0.333 174.771 174.900 -0.771 0.000 0.984 223 G CA 0.524 45.126 45.100 -0.829 0.000 0.660 223 G HN 0.611 nan 8.290 nan 0.000 0.525 224 T N -4.215 110.136 114.554 -0.339 0.000 0.541 224 T HA 0.093 3.398 4.350 -1.741 0.000 0.774 224 T C 1.291 175.888 174.700 -0.171 0.000 0.992 224 T CA 1.067 63.055 62.100 -0.186 0.000 4.077 224 T CB -1.364 67.418 68.868 -0.142 0.000 2.303 224 T HN 2.019 nan 8.240 nan 0.000 0.398 225 S N 0.516 116.170 115.700 -0.076 0.000 2.607 225 S HA 0.115 3.540 4.470 -1.741 0.000 0.224 225 S C 1.094 175.670 174.600 -0.039 0.000 0.969 225 S CA 0.587 58.753 58.200 -0.058 0.000 0.927 225 S CB -0.691 62.495 63.200 -0.023 0.000 0.772 225 S HN 1.153 nan 8.310 nan 0.000 0.533 226 R N 1.035 121.507 120.500 -0.047 0.000 3.416 226 R HA -0.125 3.170 4.340 -1.741 0.000 0.263 226 R C -0.642 175.689 176.300 0.052 0.000 1.053 226 R CA 0.617 56.711 56.100 -0.009 0.000 0.705 226 R CB -2.490 27.783 30.300 -0.045 0.000 1.124 226 R HN 0.578 nan 8.270 nan 0.000 0.444 227 N N 1.814 120.581 118.700 0.112 0.000 2.442 227 N HA 0.062 3.758 4.740 -1.741 0.000 0.265 227 N C -1.034 174.543 175.510 0.112 0.000 1.138 227 N CA -1.790 51.342 53.050 0.137 0.000 0.956 227 N CB 1.046 39.687 38.487 0.256 0.000 1.067 227 N HN -0.028 nan 8.380 nan 0.000 0.474 228 P HA -0.178 nan 4.420 nan 0.000 0.217 228 P C 1.713 178.973 177.300 -0.067 0.000 1.148 228 P CA 0.894 63.997 63.100 0.005 0.000 0.828 228 P CB 0.370 32.062 31.700 -0.013 0.000 0.783 229 I N -1.982 118.500 120.570 -0.146 0.000 2.145 229 I HA -0.214 2.912 4.170 -1.741 0.000 0.244 229 I C 2.132 177.894 176.117 -0.591 0.000 1.075 229 I CA 1.996 63.021 61.300 -0.457 0.000 1.332 229 I CB -1.198 36.391 38.000 -0.686 0.000 1.033 229 I HN 0.100 nan 8.210 nan 0.000 0.410 230 W N -0.577 120.714 121.300 -0.014 0.000 2.915 230 W HA 0.236 3.856 4.660 -1.734 0.000 0.276 230 W C 0.478 177.014 176.519 0.029 0.000 1.215 230 W CA 0.026 57.362 57.345 -0.014 0.000 1.514 230 W CB 0.074 29.523 29.460 -0.018 0.000 1.017 230 W HN -0.330 nan 8.180 nan 0.000 0.598 231 V N 1.586 121.641 119.914 0.235 0.000 2.680 231 V HA 0.213 3.289 4.120 -1.741 0.000 0.309 231 V C -0.469 175.713 176.094 0.147 0.000 1.052 231 V CA -1.095 61.336 62.300 0.217 0.000 0.908 231 V CB 1.641 33.599 31.823 0.226 0.000 1.001 231 V HN -0.114 nan 8.190 nan 0.000 0.431 232 N N 2.858 121.644 118.700 0.144 0.000 2.405 232 N HA 0.066 3.761 4.740 -1.741 0.000 0.260 232 N C 0.764 176.348 175.510 0.123 0.000 1.152 232 N CA 0.112 53.218 53.050 0.095 0.000 0.948 232 N CB 1.576 40.097 38.487 0.058 0.000 1.111 232 N HN 0.595 nan 8.380 nan 0.000 0.485 233 V N 2.137 122.104 119.914 0.088 0.000 3.241 233 V HA -0.068 3.007 4.120 -1.741 0.000 0.269 233 V C 1.569 177.713 176.094 0.083 0.000 1.151 233 V CA 1.933 64.285 62.300 0.086 0.000 1.158 233 V CB -0.883 30.971 31.823 0.052 0.000 0.764 233 V HN 0.699 nan 8.190 nan 0.000 0.508 234 S N 1.341 117.083 115.700 0.071 0.000 2.478 234 S HA 0.029 3.454 4.470 -1.741 0.000 0.222 234 S C 1.327 175.971 174.600 0.073 0.000 1.008 234 S CA 0.558 58.792 58.200 0.057 0.000 0.928 234 S CB -0.758 62.462 63.200 0.033 0.000 0.781 234 S HN 1.104 nan 8.310 nan 0.000 0.518 235 S N 3.449 119.209 115.700 0.100 0.000 2.558 235 S HA 0.260 3.685 4.470 -1.741 0.000 0.288 235 S C -2.499 172.227 174.600 0.210 0.000 1.318 235 S CA -1.025 57.243 58.200 0.114 0.000 1.056 235 S CB -0.061 63.200 63.200 0.102 0.000 0.853 235 S HN 0.415 nan 8.310 nan 0.000 0.505 236 P HA 0.304 nan 4.420 nan 0.000 0.276 236 P C -2.731 174.786 177.300 0.362 0.000 1.230 236 P CA -1.690 61.545 63.100 0.225 0.000 0.776 236 P CB -0.528 31.280 31.700 0.180 0.000 0.888 237 P HA -0.002 nan 4.420 nan 0.000 0.263 237 P C 1.106 178.460 177.300 0.089 0.000 1.195 237 P CA -0.078 63.087 63.100 0.108 0.000 0.762 237 P CB 0.242 31.959 31.700 0.028 0.000 0.799 238 L N 5.065 126.254 121.223 -0.058 0.000 2.079 238 L HA -0.144 3.152 4.340 -1.741 0.000 0.210 238 L C 1.482 178.208 176.870 -0.241 0.000 1.081 238 L CA 1.877 56.522 54.840 -0.325 0.000 0.752 238 L CB -0.680 41.091 42.059 -0.481 0.000 0.896 238 L HN 0.374 nan 8.230 nan 0.000 0.433 239 L N -0.810 120.318 121.223 -0.158 0.000 2.599 239 L HA 0.018 3.313 4.340 -1.741 0.000 0.230 239 L C 1.444 178.280 176.870 -0.058 0.000 1.141 239 L CA 0.033 54.806 54.840 -0.111 0.000 0.877 239 L CB -0.429 41.571 42.059 -0.099 0.000 1.009 239 L HN 0.159 nan 8.230 nan 0.000 0.447 240 K N -0.416 119.967 120.400 -0.028 0.000 2.355 240 K HA 0.102 3.377 4.320 -1.741 0.000 0.198 240 K C 0.002 176.622 176.600 0.034 0.000 1.039 240 K CA -0.093 56.199 56.287 0.009 0.000 1.075 240 K CB -0.168 32.350 32.500 0.030 0.000 0.870 240 K HN 0.135 nan 8.250 nan 0.000 0.540 241 D N 0.218 120.640 120.400 0.037 0.000 2.583 241 D HA -0.027 3.568 4.640 -1.741 0.000 0.232 241 D C 1.147 177.476 176.300 0.050 0.000 1.128 241 D CA 0.323 54.374 54.000 0.086 0.000 0.859 241 D CB 0.990 41.829 40.800 0.065 0.000 1.169 241 D HN 0.163 nan 8.370 nan 0.000 0.481 242 A N 3.718 126.574 122.820 0.061 0.000 1.898 242 A HA -0.145 3.130 4.320 -1.741 0.000 0.216 242 A C 1.922 179.523 177.584 0.029 0.000 1.181 242 A CA 1.076 53.135 52.037 0.037 0.000 0.620 242 A CB -0.643 18.378 19.000 0.034 0.000 0.819 242 A HN 0.685 nan 8.150 nan 0.000 0.442 243 L N -0.157 121.087 121.223 0.036 0.000 2.046 243 L HA -0.097 3.198 4.340 -1.741 0.000 0.208 243 L C 2.216 179.096 176.870 0.016 0.000 1.077 243 L CA 1.664 56.519 54.840 0.025 0.000 0.747 243 L CB -0.468 41.605 42.059 0.023 0.000 0.896 243 L HN 0.392 nan 8.230 nan 0.000 0.432 244 L N -0.391 120.835 121.223 0.004 0.000 2.046 244 L HA -0.195 3.100 4.340 -1.741 0.000 0.208 244 L C 2.362 179.234 176.870 0.002 0.000 1.077 244 L CA 1.342 56.175 54.840 -0.012 0.000 0.747 244 L CB -0.793 41.235 42.059 -0.052 0.000 0.896 244 L HN 0.414 nan 8.230 nan 0.000 0.432 245 N N -0.717 117.984 118.700 0.001 0.000 2.244 245 N HA -0.162 3.533 4.740 -1.741 0.000 0.183 245 N C 2.080 177.594 175.510 0.006 0.000 1.016 245 N CA 1.529 54.579 53.050 0.001 0.000 0.866 245 N CB 0.043 38.530 38.487 -0.000 0.000 0.980 245 N HN 0.227 nan 8.380 nan 0.000 0.430 246 S N 1.093 116.800 115.700 0.012 0.000 2.387 246 S HA 0.050 3.475 4.470 -1.741 0.000 0.226 246 S C 2.070 176.683 174.600 0.022 0.000 1.026 246 S CA 0.377 58.582 58.200 0.009 0.000 0.972 246 S CB -0.101 63.105 63.200 0.009 0.000 0.814 246 S HN 0.197 nan 8.310 nan 0.000 0.477 247 L N 0.905 122.159 121.223 0.051 0.000 2.093 247 L HA 0.042 3.337 4.340 -1.741 0.000 0.208 247 L C 2.892 179.855 176.870 0.155 0.000 1.085 247 L CA 1.122 56.036 54.840 0.123 0.000 0.755 247 L CB -1.162 40.988 42.059 0.152 0.000 0.904 247 L HN 0.503 nan 8.230 nan 0.000 0.435 248 G N -0.004 108.839 108.800 0.071 0.000 2.440 248 G HA2 -0.235 2.680 3.960 -1.741 0.000 0.218 248 G HA3 -0.235 2.680 3.960 -1.741 0.000 0.218 248 G C 1.696 176.599 174.900 0.005 0.000 1.154 248 G CA 0.439 45.555 45.100 0.026 0.000 0.767 248 G HN 0.126 nan 8.290 nan 0.000 0.552 249 K N 0.374 120.770 120.400 -0.006 0.000 2.057 249 K HA -0.041 3.234 4.320 -1.741 0.000 0.207 249 K C 2.382 178.944 176.600 -0.062 0.000 1.049 249 K CA 0.966 57.234 56.287 -0.031 0.000 0.931 249 K CB -0.488 31.995 32.500 -0.028 0.000 0.714 249 K HN 0.386 nan 8.250 nan 0.000 0.440 250 R N -0.314 120.137 120.500 -0.083 0.000 2.091 250 R HA -0.158 3.137 4.340 -1.741 0.000 0.238 250 R C 1.452 177.549 176.300 -0.339 0.000 1.136 250 R CA 1.594 57.564 56.100 -0.217 0.000 0.959 250 R CB -0.173 29.967 30.300 -0.267 0.000 0.856 250 R HN 0.222 nan 8.270 nan 0.000 0.437 251 Y N 0.020 120.250 120.300 -0.117 0.000 2.466 251 Y HA 0.132 3.640 4.550 -1.737 0.000 0.272 251 Y C 0.382 176.145 175.900 -0.229 0.000 1.169 251 Y CA -0.027 57.950 58.100 -0.204 0.000 1.285 251 Y CB 0.254 38.477 38.460 -0.396 0.000 1.078 251 Y HN 0.203 nan 8.280 nan 0.000 0.523 252 N N 1.243 119.907 118.700 -0.061 0.000 2.725 252 N HA -0.211 3.484 4.740 -1.741 0.000 0.251 252 N C -1.185 174.260 175.510 -0.108 0.000 1.031 252 N CA 0.625 53.633 53.050 -0.070 0.000 0.720 252 N CB -0.625 37.828 38.487 -0.057 0.000 0.930 252 N HN 0.123 nan 8.380 nan 0.000 0.543 253 K N -0.591 119.730 120.400 -0.132 0.000 2.400 253 K HA 0.511 3.786 4.320 -1.741 0.000 0.246 253 K C 0.401 176.942 176.600 -0.099 0.000 0.995 253 K CA -0.409 55.767 56.287 -0.186 0.000 0.840 253 K CB 1.167 33.412 32.500 -0.425 0.000 1.293 253 K HN 0.278 nan 8.250 nan 0.000 0.445 254 T N -2.326 112.183 114.554 -0.075 0.000 2.847 254 T HA 0.348 3.654 4.350 -1.741 0.000 0.279 254 T C 1.413 176.093 174.700 -0.033 0.000 0.984 254 T CA -0.137 61.938 62.100 -0.042 0.000 0.988 254 T CB 1.203 70.054 68.868 -0.028 0.000 1.040 254 T HN 0.496 nan 8.240 nan 0.000 0.528 255 A N 0.900 123.704 122.820 -0.027 0.000 1.940 255 A HA 0.118 3.393 4.320 -1.741 0.000 0.219 255 A C 2.633 180.201 177.584 -0.027 0.000 1.176 255 A CA 1.959 53.979 52.037 -0.028 0.000 0.631 255 A CB -1.592 17.383 19.000 -0.041 0.000 0.814 255 A HN 1.242 nan 8.150 nan 0.000 0.446 256 A N -0.777 122.026 122.820 -0.028 0.000 1.902 256 A HA -0.237 3.038 4.320 -1.741 0.000 0.217 256 A C 2.116 179.701 177.584 0.002 0.000 1.181 256 A CA 1.754 53.779 52.037 -0.020 0.000 0.623 256 A CB -0.579 18.410 19.000 -0.018 0.000 0.818 256 A HN 0.661 nan 8.150 nan 0.000 0.443 257 Q N -0.710 119.093 119.800 0.005 0.000 2.124 257 Q HA -0.117 3.178 4.340 -1.741 0.000 0.202 257 Q C 1.981 178.046 176.000 0.109 0.000 0.977 257 Q CA 1.248 57.071 55.803 0.034 0.000 0.850 257 Q CB -0.242 28.494 28.738 -0.002 0.000 0.901 257 Q HN 0.612 nan 8.270 nan 0.000 0.429 258 I N 0.006 120.627 120.570 0.086 0.000 2.179 258 I HA -0.216 2.909 4.170 -1.741 0.000 0.242 258 I C 2.293 178.476 176.117 0.109 0.000 1.088 258 I CA 1.074 62.454 61.300 0.133 0.000 1.357 258 I CB -1.149 36.897 38.000 0.075 0.000 1.051 258 I HN 0.072 nan 8.210 nan 0.000 0.409 259 V N 1.177 121.130 119.914 0.065 0.000 2.287 259 V HA -0.274 2.801 4.120 -1.741 0.000 0.248 259 V C 2.633 178.806 176.094 0.132 0.000 1.053 259 V CA 1.675 64.029 62.300 0.090 0.000 1.027 259 V CB -0.497 31.339 31.823 0.022 0.000 0.646 259 V HN 0.329 nan 8.190 nan 0.000 0.447 260 L N -0.672 120.582 121.223 0.052 0.000 2.056 260 L HA -0.155 3.141 4.340 -1.741 0.000 0.207 260 L C 2.708 179.534 176.870 -0.074 0.000 1.078 260 L CA 1.524 56.359 54.840 -0.009 0.000 0.749 260 L CB -0.577 41.451 42.059 -0.052 0.000 0.901 260 L HN 0.247 nan 8.230 nan 0.000 0.433 261 R N 0.353 120.800 120.500 -0.088 0.000 2.081 261 R HA -0.225 3.070 4.340 -1.741 0.000 0.235 261 R C 2.182 178.404 176.300 -0.130 0.000 1.131 261 R CA 1.542 57.502 56.100 -0.234 0.000 0.960 261 R CB -0.864 29.201 30.300 -0.392 0.000 0.856 261 R HN 0.238 nan 8.270 nan 0.000 0.436 262 F N 1.203 121.076 119.950 -0.130 0.000 2.043 262 F HA -0.290 3.196 4.527 -1.736 0.000 0.297 262 F C 1.783 177.537 175.800 -0.075 0.000 1.118 262 F CA 2.190 60.140 58.000 -0.084 0.000 1.202 262 F CB -0.757 38.223 39.000 -0.033 0.000 0.965 262 F HN 0.116 nan 8.300 nan 0.000 0.482 263 N N 0.974 119.506 118.700 -0.281 0.000 2.216 263 N HA -0.121 3.575 4.740 -1.741 0.000 0.183 263 N C 2.101 177.444 175.510 -0.279 0.000 1.017 263 N CA 1.671 54.478 53.050 -0.405 0.000 0.861 263 N CB -0.509 37.897 38.487 -0.135 0.000 0.986 263 N HN 0.669 nan 8.380 nan 0.000 0.428 264 I N -0.960 119.493 120.570 -0.195 0.000 2.394 264 I HA -0.160 2.965 4.170 -1.741 0.000 0.251 264 I C 2.055 178.071 176.117 -0.169 0.000 1.136 264 I CA 1.245 62.453 61.300 -0.154 0.000 1.425 264 I CB -0.429 37.485 38.000 -0.143 0.000 1.079 264 I HN 0.008 nan 8.210 nan 0.000 0.425 265 Q N 1.722 121.393 119.800 -0.214 0.000 2.291 265 Q HA -0.127 3.168 4.340 -1.741 0.000 0.206 265 Q C 2.065 177.955 176.000 -0.183 0.000 0.976 265 Q CA 1.335 57.026 55.803 -0.185 0.000 0.875 265 Q CB 0.004 28.633 28.738 -0.181 0.000 0.927 265 Q HN 0.668 nan 8.270 nan 0.000 0.450 266 R N -1.490 118.855 120.500 -0.259 0.000 2.356 266 R HA 0.180 3.475 4.340 -1.741 0.000 0.234 266 R C 0.745 176.946 176.300 -0.166 0.000 0.929 266 R CA 0.679 56.635 56.100 -0.239 0.000 1.084 266 R CB 0.142 30.214 30.300 -0.380 0.000 1.105 266 R HN 0.167 nan 8.270 nan 0.000 0.515 267 G N 0.778 109.500 108.800 -0.131 0.000 2.143 267 G HA2 -0.248 2.667 3.960 -1.741 0.000 0.248 267 G HA3 -0.248 2.667 3.960 -1.741 0.000 0.248 267 G C -0.086 174.769 174.900 -0.075 0.000 0.991 267 G CA 0.167 45.217 45.100 -0.084 0.000 0.689 267 G HN 0.207 nan 8.290 nan 0.000 0.522 268 V N 0.926 120.778 119.914 -0.103 0.000 2.427 268 V HA 0.515 3.590 4.120 -1.741 0.000 0.286 268 V C 1.032 177.107 176.094 -0.031 0.000 1.034 268 V CA -0.811 61.448 62.300 -0.068 0.000 0.893 268 V CB 1.832 33.597 31.823 -0.098 0.000 0.982 268 V HN 0.244 nan 8.190 nan 0.000 0.452 269 V N 6.096 126.018 119.914 0.014 0.000 2.637 269 V HA 0.242 3.317 4.120 -1.741 0.000 0.296 269 V C 0.176 176.310 176.094 0.066 0.000 1.046 269 V CA -0.055 62.280 62.300 0.058 0.000 1.066 269 V CB 1.407 33.289 31.823 0.098 0.000 0.968 269 V HN 0.747 nan 8.190 nan 0.000 0.483 270 V N 4.276 124.227 119.914 0.062 0.000 2.555 270 V HA 0.703 3.779 4.120 -1.741 0.000 0.302 270 V C -0.214 175.917 176.094 0.062 0.000 1.038 270 V CA -0.672 61.665 62.300 0.061 0.000 0.887 270 V CB 1.660 33.503 31.823 0.033 0.000 0.991 270 V HN 0.794 nan 8.190 nan 0.000 0.434 271 I N 1.058 121.673 120.570 0.075 0.000 2.954 271 I HA 0.526 3.651 4.170 -1.741 0.000 0.312 271 I C -2.528 173.642 176.117 0.089 0.000 1.391 271 I CA -1.866 59.462 61.300 0.047 0.000 0.906 271 I CB 1.126 39.139 38.000 0.022 0.000 2.079 271 I HN 0.406 nan 8.210 nan 0.000 0.618 272 P HA -0.002 nan 4.420 nan 0.000 0.268 272 P C -0.626 176.719 177.300 0.075 0.000 1.205 272 P CA 0.061 63.215 63.100 0.090 0.000 0.771 272 P CB 1.178 32.941 31.700 0.104 0.000 0.858 273 K N 2.264 122.673 120.400 0.015 0.000 2.211 273 K HA 0.378 3.654 4.320 -1.741 0.000 0.275 273 K C -0.937 175.620 176.600 -0.072 0.000 1.024 273 K CA -0.308 55.949 56.287 -0.050 0.000 0.887 273 K CB 0.685 33.094 32.500 -0.152 0.000 1.084 273 K HN 0.437 nan 8.250 nan 0.000 0.463 274 S N 4.828 120.515 115.700 -0.022 0.000 2.575 274 S HA 0.481 3.906 4.470 -1.741 0.000 0.278 274 S C -0.483 174.244 174.600 0.212 0.000 1.139 274 S CA -0.665 57.540 58.200 0.007 0.000 0.954 274 S CB 0.576 63.804 63.200 0.046 0.000 1.054 274 S HN 0.598 nan 8.310 nan 0.000 0.483 275 F N 3.053 122.964 119.950 -0.064 0.000 2.684 275 F HA 0.314 3.792 4.527 -1.748 0.000 0.298 275 F C 1.146 176.914 175.800 -0.053 0.000 1.120 275 F CA -0.665 57.294 58.000 -0.070 0.000 1.332 275 F CB 0.404 39.357 39.000 -0.078 0.000 0.986 275 F HN 0.496 nan 8.300 nan 0.000 0.524 276 N N 1.878 120.657 118.700 0.132 0.000 2.408 276 N HA 0.094 3.789 4.740 -1.741 0.000 0.280 276 N C 0.776 176.316 175.510 0.050 0.000 1.002 276 N CA -0.188 52.903 53.050 0.068 0.000 0.907 276 N CB 1.995 40.509 38.487 0.044 0.000 1.161 276 N HN 0.254 nan 8.380 nan 0.000 0.488 277 L N 4.537 125.778 121.223 0.031 0.000 2.042 277 L HA -0.106 3.189 4.340 -1.741 0.000 0.210 277 L C 1.708 178.603 176.870 0.041 0.000 1.076 277 L CA 1.962 56.817 54.840 0.024 0.000 0.749 277 L CB -0.217 41.849 42.059 0.012 0.000 0.893 277 L HN 0.599 nan 8.230 nan 0.000 0.432 278 E N -0.154 120.070 120.200 0.040 0.000 2.072 278 E HA -0.127 3.178 4.350 -1.741 0.000 0.191 278 E C 2.342 178.979 176.600 0.061 0.000 0.985 278 E CA 1.282 57.710 56.400 0.046 0.000 0.801 278 E CB -0.107 29.613 29.700 0.033 0.000 0.750 278 E HN 0.460 nan 8.360 nan 0.000 0.452 279 R N -0.263 120.272 120.500 0.059 0.000 2.153 279 R HA 0.107 3.402 4.340 -1.741 0.000 0.218 279 R C 2.285 178.652 176.300 0.112 0.000 1.072 279 R CA 0.557 56.699 56.100 0.069 0.000 0.990 279 R CB -0.162 30.165 30.300 0.046 0.000 0.889 279 R HN 0.204 nan 8.270 nan 0.000 0.452 280 I N 1.375 122.010 120.570 0.109 0.000 2.208 280 I HA -0.320 2.805 4.170 -1.741 0.000 0.245 280 I C 1.998 178.283 176.117 0.279 0.000 1.097 280 I CA 1.596 62.986 61.300 0.151 0.000 1.363 280 I CB -0.107 37.914 38.000 0.036 0.000 1.051 280 I HN 0.125 nan 8.210 nan 0.000 0.413 281 K N 0.262 120.779 120.400 0.195 0.000 2.062 281 K HA -0.204 3.072 4.320 -1.741 0.000 0.205 281 K C 2.028 178.756 176.600 0.213 0.000 1.051 281 K CA 1.281 57.700 56.287 0.219 0.000 0.941 281 K CB -0.267 32.317 32.500 0.141 0.000 0.719 281 K HN 0.321 nan 8.250 nan 0.000 0.440 282 E N 1.539 121.826 120.200 0.146 0.000 2.070 282 E HA -0.231 3.075 4.350 -1.741 0.000 0.197 282 E C 1.576 178.242 176.600 0.109 0.000 1.004 282 E CA 1.400 57.862 56.400 0.103 0.000 0.805 282 E CB 0.051 29.790 29.700 0.066 0.000 0.744 282 E HN 0.218 nan 8.360 nan 0.000 0.451 283 N N -0.199 118.593 118.700 0.154 0.000 2.381 283 N HA -0.140 3.556 4.740 -1.741 0.000 0.182 283 N C 1.310 176.874 175.510 0.089 0.000 1.025 283 N CA 0.667 53.795 53.050 0.130 0.000 0.888 283 N CB -0.322 38.284 38.487 0.198 0.000 0.965 283 N HN 0.232 nan 8.380 nan 0.000 0.438 284 F N 1.702 121.629 119.950 -0.038 0.000 2.710 284 F HA 0.101 3.570 4.527 -1.764 0.000 0.298 284 F C 0.507 176.225 175.800 -0.136 0.000 1.137 284 F CA 0.269 58.142 58.000 -0.212 0.000 1.444 284 F CB 0.200 39.059 39.000 -0.236 0.000 1.111 284 F HN -0.143 nan 8.300 nan 0.000 0.580 285 Q N 2.255 122.035 119.800 -0.034 0.000 3.027 285 Q HA 0.191 3.486 4.340 -1.741 0.000 0.260 285 Q C 0.674 176.592 176.000 -0.136 0.000 1.379 285 Q CA 0.288 56.056 55.803 -0.059 0.000 1.038 285 Q CB -0.571 28.194 28.738 0.046 0.000 1.578 285 Q HN 0.695 nan 8.270 nan 0.000 0.571 286 I N -4.357 115.926 120.570 -0.479 0.000 3.994 286 I HA 0.272 3.397 4.170 -1.741 0.000 0.323 286 I C -0.285 175.309 176.117 -0.871 0.000 1.501 286 I CA -0.226 60.745 61.300 -0.548 0.000 1.112 286 I CB 0.182 37.769 38.000 -0.689 0.000 1.254 286 I HN -0.064 nan 8.210 nan 0.000 0.495 287 F N 1.816 121.630 119.950 -0.227 0.000 2.688 287 F HA 0.236 3.709 4.527 -1.756 0.000 0.310 287 F C 1.093 176.834 175.800 -0.099 0.000 1.098 287 F CA -0.498 57.368 58.000 -0.225 0.000 1.228 287 F CB 0.151 38.991 39.000 -0.267 0.000 1.042 287 F HN 0.151 nan 8.300 nan 0.000 0.557 288 D N -0.122 120.354 120.400 0.126 0.000 2.395 288 D HA 0.111 3.706 4.640 -1.741 0.000 0.213 288 D C 0.142 176.595 176.300 0.255 0.000 1.110 288 D CA 0.057 54.157 54.000 0.166 0.000 0.835 288 D CB -0.386 40.506 40.800 0.153 0.000 0.965 288 D HN 0.207 nan 8.370 nan 0.000 0.505 289 F N -0.252 119.658 119.950 -0.066 0.000 2.715 289 F HA 0.785 4.269 4.527 -1.739 0.000 0.318 289 F C -1.292 174.424 175.800 -0.141 0.000 1.141 289 F CA -1.474 56.477 58.000 -0.081 0.000 0.950 289 F CB 1.092 40.017 39.000 -0.125 0.000 1.374 289 F HN -0.143 nan 8.300 nan 0.000 0.477 290 S N 0.572 116.062 115.700 -0.349 0.000 2.579 290 S HA 0.784 4.209 4.470 -1.741 0.000 0.272 290 S C -1.534 172.913 174.600 -0.256 0.000 1.141 290 S CA -0.948 56.991 58.200 -0.435 0.000 0.843 290 S CB 1.717 64.798 63.200 -0.198 0.000 1.122 290 S HN 0.858 nan 8.310 nan 0.000 0.468 291 L N 2.381 123.467 121.223 -0.228 0.000 2.334 291 L HA 0.543 3.838 4.340 -1.741 0.000 0.277 291 L C 1.058 177.957 176.870 0.048 0.000 1.075 291 L CA -0.567 54.250 54.840 -0.039 0.000 0.804 291 L CB 1.620 43.670 42.059 -0.015 0.000 1.174 291 L HN 0.992 nan 8.230 nan 0.000 0.438 292 T N -2.156 112.476 114.554 0.130 0.000 2.813 292 T HA 0.058 3.363 4.350 -1.741 0.000 0.297 292 T C 0.951 175.693 174.700 0.071 0.000 1.036 292 T CA -0.458 61.699 62.100 0.095 0.000 1.044 292 T CB 1.210 70.143 68.868 0.107 0.000 0.993 292 T HN 0.691 nan 8.240 nan 0.000 0.535 293 E N 0.509 120.740 120.200 0.051 0.000 2.097 293 E HA -0.236 3.069 4.350 -1.741 0.000 0.196 293 E C 1.960 178.592 176.600 0.054 0.000 1.000 293 E CA 2.032 58.459 56.400 0.045 0.000 0.804 293 E CB -0.397 29.321 29.700 0.030 0.000 0.740 293 E HN 0.888 nan 8.360 nan 0.000 0.454 294 E N 0.364 120.596 120.200 0.053 0.000 2.077 294 E HA -0.219 3.086 4.350 -1.741 0.000 0.193 294 E C 1.924 178.560 176.600 0.060 0.000 0.989 294 E CA 1.761 58.191 56.400 0.049 0.000 0.800 294 E CB -0.152 29.574 29.700 0.043 0.000 0.746 294 E HN 0.451 nan 8.360 nan 0.000 0.452 295 E N -0.595 119.654 120.200 0.081 0.000 2.077 295 E HA -0.183 3.122 4.350 -1.741 0.000 0.193 295 E C 2.042 178.694 176.600 0.087 0.000 0.989 295 E CA 1.337 57.792 56.400 0.092 0.000 0.800 295 E CB -0.066 29.722 29.700 0.145 0.000 0.746 295 E HN 0.328 nan 8.360 nan 0.000 0.452 296 M N 0.825 120.493 119.600 0.112 0.000 2.108 296 M HA -0.185 3.251 4.480 -1.741 0.000 0.261 296 M C 1.937 178.331 176.300 0.156 0.000 1.066 296 M CA 1.632 57.041 55.300 0.181 0.000 1.107 296 M CB -0.718 31.973 32.600 0.152 0.000 1.356 296 M HN 0.030 nan 8.290 nan 0.000 0.406 297 K N -0.084 120.372 120.400 0.094 0.000 2.057 297 K HA -0.167 3.108 4.320 -1.741 0.000 0.207 297 K C 1.520 178.143 176.600 0.038 0.000 1.049 297 K CA 1.327 57.654 56.287 0.067 0.000 0.931 297 K CB -0.284 32.243 32.500 0.045 0.000 0.714 297 K HN 0.291 nan 8.250 nan 0.000 0.440 298 D N 0.892 121.307 120.400 0.025 0.000 2.219 298 D HA -0.066 3.530 4.640 -1.741 0.000 0.205 298 D C 1.864 178.138 176.300 -0.044 0.000 0.970 298 D CA 0.881 54.882 54.000 0.002 0.000 0.851 298 D CB -0.062 40.745 40.800 0.012 0.000 0.943 298 D HN 0.207 nan 8.370 nan 0.000 0.488 299 I N 0.662 121.171 120.570 -0.101 0.000 2.333 299 I HA -0.130 2.995 4.170 -1.741 0.000 0.246 299 I C 2.357 178.256 176.117 -0.362 0.000 1.106 299 I CA 0.603 61.718 61.300 -0.308 0.000 1.411 299 I CB -0.089 37.563 38.000 -0.580 0.000 1.082 299 I HN -0.132 nan 8.210 nan 0.000 0.420 300 E N 1.250 121.339 120.200 -0.185 0.000 2.147 300 E HA -0.281 3.024 4.350 -1.741 0.000 0.199 300 E C 2.249 178.849 176.600 0.001 0.000 1.005 300 E CA 1.687 58.106 56.400 0.032 0.000 0.810 300 E CB -0.102 29.702 29.700 0.173 0.000 0.736 300 E HN 0.511 nan 8.360 nan 0.000 0.460 301 A N 0.576 123.389 122.820 -0.012 0.000 2.121 301 A HA -0.096 3.179 4.320 -1.741 0.000 0.218 301 A C 2.168 179.754 177.584 0.002 0.000 1.154 301 A CA 0.586 52.621 52.037 -0.003 0.000 0.679 301 A CB -0.456 18.544 19.000 -0.001 0.000 0.795 301 A HN 0.193 nan 8.150 nan 0.000 0.458 302 L N -0.065 121.162 121.223 0.007 0.000 2.456 302 L HA -0.083 3.213 4.340 -1.741 0.000 0.224 302 L C 0.932 177.861 176.870 0.100 0.000 1.148 302 L CA -0.039 54.849 54.840 0.081 0.000 0.825 302 L CB -0.762 41.408 42.059 0.185 0.000 0.937 302 L HN 0.399 nan 8.230 nan 0.000 0.450 303 N N 1.260 120.000 118.700 0.067 0.000 2.411 303 N HA -0.100 3.595 4.740 -1.741 0.000 0.265 303 N C 0.786 176.306 175.510 0.016 0.000 1.266 303 N CA 0.712 53.803 53.050 0.068 0.000 0.889 303 N CB 0.578 39.072 38.487 0.012 0.000 1.069 303 N HN 0.078 nan 8.380 nan 0.000 0.476 304 K N 2.253 122.669 120.400 0.027 0.000 2.361 304 K HA 0.070 3.345 4.320 -1.741 0.000 0.196 304 K C -0.133 176.491 176.600 0.040 0.000 1.039 304 K CA -0.058 56.211 56.287 -0.030 0.000 1.001 304 K CB 0.088 32.508 32.500 -0.134 0.000 0.795 304 K HN 0.583 nan 8.250 nan 0.000 0.495 305 N N 0.649 119.414 118.700 0.107 0.000 2.708 305 N HA -0.149 3.546 4.740 -1.741 0.000 0.249 305 N C -1.455 174.260 175.510 0.342 0.000 1.097 305 N CA 0.714 53.865 53.050 0.167 0.000 0.710 305 N CB -1.170 37.338 38.487 0.035 0.000 1.032 305 N HN -0.065 nan 8.380 nan 0.000 0.551 306 V N 0.858 120.953 119.914 0.303 0.000 2.483 306 V HA 0.408 3.483 4.120 -1.741 0.000 0.297 306 V C 0.612 176.487 176.094 -0.365 0.000 1.027 306 V CA -0.931 61.354 62.300 -0.026 0.000 0.855 306 V CB 2.041 33.790 31.823 -0.123 0.000 0.995 306 V HN 0.216 nan 8.190 nan 0.000 0.424 307 R N 2.718 122.744 120.500 -0.790 0.000 2.536 307 R HA 0.609 3.905 4.340 -1.741 0.000 0.279 307 R C -0.095 175.916 176.300 -0.482 0.000 1.001 307 R CA -0.548 54.931 56.100 -1.036 0.000 1.027 307 R CB 1.128 30.539 30.300 -1.482 0.000 1.096 307 R HN 0.435 nan 8.270 nan 0.000 0.502 308 F N 0.410 120.275 119.950 -0.142 0.000 2.335 308 F HA 0.094 3.576 4.527 -1.742 0.000 0.296 308 F C 0.664 176.473 175.800 0.015 0.000 1.091 308 F CA 0.211 58.211 58.000 0.000 0.000 1.399 308 F CB 0.787 39.837 39.000 0.082 0.000 1.067 308 F HN 0.134 nan 8.300 nan 0.000 0.520 309 V N 0.998 121.004 119.914 0.153 0.000 2.293 309 V HA 0.156 3.231 4.120 -1.741 0.000 0.275 309 V C 0.179 176.322 176.094 0.082 0.000 1.021 309 V CA -0.401 62.018 62.300 0.199 0.000 0.815 309 V CB 0.966 32.978 31.823 0.315 0.000 1.025 309 V HN 0.221 nan 8.190 nan 0.000 0.448 310 E N 3.275 123.560 120.200 0.141 0.000 2.431 310 E HA 0.161 3.467 4.350 -1.741 0.000 0.200 310 E C 0.267 177.167 176.600 0.500 0.000 0.995 310 E CA -0.173 56.331 56.400 0.173 0.000 0.915 310 E CB 0.454 30.215 29.700 0.102 0.000 0.930 310 E HN 0.468 nan 8.360 nan 0.000 0.496 311 L N 0.608 122.076 121.223 0.408 0.000 3.843 311 L HA -0.246 3.049 4.340 -1.741 0.000 0.411 311 L C 0.951 177.960 176.870 0.233 0.000 1.205 311 L CA 0.460 55.514 54.840 0.358 0.000 0.945 311 L CB -1.992 40.457 42.059 0.651 0.000 1.929 311 L HN 0.248 nan 8.230 nan 0.000 0.934 312 L N -1.111 120.187 121.223 0.124 0.000 2.189 312 L HA -0.239 3.056 4.340 -1.741 0.000 0.214 312 L C 2.518 179.324 176.870 -0.108 0.000 1.097 312 L CA 1.919 56.767 54.840 0.012 0.000 0.764 312 L CB -0.432 41.635 42.059 0.013 0.000 0.900 312 L HN 0.665 nan 8.230 nan 0.000 0.436 313 M N -2.284 117.179 119.600 -0.228 0.000 2.539 313 M HA -0.180 3.255 4.480 -1.741 0.000 0.261 313 M C 0.807 176.950 176.300 -0.261 0.000 1.069 313 M CA 1.599 56.721 55.300 -0.296 0.000 1.081 313 M CB -0.687 31.609 32.600 -0.506 0.000 1.412 313 M HN 0.284 nan 8.290 nan 0.000 0.482 314 W N 2.420 123.684 121.300 -0.060 0.000 2.818 314 W HA 0.318 3.931 4.660 -1.744 0.000 0.403 314 W C 1.832 178.277 176.519 -0.125 0.000 0.991 314 W CA -0.459 56.875 57.345 -0.018 0.000 1.925 314 W CB -0.563 28.946 29.460 0.082 0.000 1.166 314 W HN 0.437 nan 8.180 nan 0.000 0.605 315 R N 1.525 121.835 120.500 -0.316 0.000 2.280 315 R HA -0.102 3.193 4.340 -1.741 0.000 0.207 315 R C 0.699 176.858 176.300 -0.235 0.000 1.043 315 R CA 1.759 57.188 56.100 -1.118 0.000 1.006 315 R CB -0.603 29.176 30.300 -0.868 0.000 0.885 315 R HN 0.096 nan 8.270 nan 0.000 0.467 316 D N -0.838 119.609 120.400 0.077 0.000 2.366 316 D HA -0.095 3.500 4.640 -1.741 0.000 0.205 316 D C 0.512 176.981 176.300 0.282 0.000 1.022 316 D CA -0.129 53.993 54.000 0.205 0.000 0.868 316 D CB -0.770 40.150 40.800 0.199 0.000 0.953 316 D HN 0.206 nan 8.370 nan 0.000 0.514 317 H N 2.043 121.240 119.070 0.212 0.000 3.001 317 H HA 0.027 3.539 4.556 -1.740 0.000 0.334 317 H C -1.506 173.846 175.328 0.040 0.000 1.034 317 H CA -0.709 55.335 56.048 -0.007 0.000 1.420 317 H CB 1.570 31.076 29.762 -0.427 0.000 1.405 317 H HN -0.191 nan 8.280 nan 0.000 0.593 318 P HA -0.145 nan 4.420 nan 0.000 0.217 318 P C 0.564 177.937 177.300 0.122 0.000 1.148 318 P CA 1.366 64.461 63.100 -0.007 0.000 0.834 318 P CB 0.366 31.982 31.700 -0.139 0.000 0.783 319 E N -2.475 117.925 120.200 0.332 0.000 2.501 319 E HA 0.044 3.349 4.350 -1.741 0.000 0.200 319 E C -0.076 176.483 176.600 -0.069 0.000 1.016 319 E CA -0.667 55.767 56.400 0.057 0.000 0.921 319 E CB -0.501 29.163 29.700 -0.060 0.000 1.034 319 E HN 0.380 nan 8.360 nan 0.000 0.468 320 Y N 3.842 124.095 120.300 -0.079 0.000 2.852 320 Y HA -0.080 3.426 4.550 -1.739 0.000 0.343 320 Y C -1.240 174.461 175.900 -0.332 0.000 1.280 320 Y CA -0.694 57.273 58.100 -0.222 0.000 1.604 320 Y CB 0.847 39.215 38.460 -0.154 0.000 1.216 320 Y HN 0.001 nan 8.280 nan 0.000 0.541 321 P HA -0.037 nan 4.420 nan 0.000 0.240 321 P C 0.154 177.096 177.300 -0.597 0.000 1.190 321 P CA 1.012 63.645 63.100 -0.779 0.000 0.781 321 P CB 0.067 31.257 31.700 -0.849 0.000 0.931 322 F N -1.388 118.050 119.950 -0.853 0.000 2.668 322 F HA 0.211 3.692 4.527 -1.744 0.000 0.297 322 F C 2.067 177.830 175.800 -0.063 0.000 1.124 322 F CA -0.564 57.195 58.000 -0.402 0.000 1.353 322 F CB -0.155 38.611 39.000 -0.390 0.000 0.992 322 F HN -0.050 nan 8.300 nan 0.000 0.524 323 H N -0.229 118.996 119.070 0.260 0.000 2.355 323 H HA 0.032 3.544 4.556 -1.740 0.000 0.303 323 H C 0.590 176.008 175.328 0.149 0.000 1.061 323 H CA 0.594 56.795 56.048 0.256 0.000 1.368 323 H CB -0.249 29.652 29.762 0.231 0.000 1.412 323 H HN 0.130 nan 8.280 nan 0.000 0.523 324 D N 0.925 121.446 120.400 0.202 0.000 2.364 324 D HA -0.075 3.520 4.640 -1.741 0.000 0.236 324 D C 1.603 177.980 176.300 0.128 0.000 1.221 324 D CA 0.143 54.202 54.000 0.098 0.000 0.891 324 D CB 1.092 41.877 40.800 -0.025 0.000 1.190 324 D HN 0.274 nan 8.370 nan 0.000 0.449 325 E N -0.155 120.113 120.200 0.114 0.000 2.072 325 E HA -0.136 3.169 4.350 -1.741 0.000 0.191 325 E C -0.118 176.654 176.600 0.286 0.000 0.985 325 E CA 1.008 57.525 56.400 0.196 0.000 0.801 325 E CB 0.247 30.082 29.700 0.224 0.000 0.750 325 E HN 0.623 nan 8.360 nan 0.000 0.452 326 Y N 0.000 120.312 120.300 0.020 0.000 2.660 326 Y HA 0.000 3.504 4.550 -1.743 0.000 0.201 326 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 326 Y CB 0.000 38.443 38.460 -0.028 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758