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 3cas_1_A 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 0.000 176.279 176.300 -0.035 0.000 2.045 2 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 2 D CB 0.000 40.785 40.800 -0.024 0.000 0.688 3 L N 2.052 123.260 121.223 -0.024 0.000 2.272 3 L HA 0.649 4.985 4.340 -0.006 0.000 0.289 3 L C -0.139 176.654 176.870 -0.129 0.000 1.032 3 L CA -0.343 54.479 54.840 -0.031 0.000 0.810 3 L CB 1.575 43.698 42.059 0.107 0.000 1.205 3 L HN 0.290 nan 8.230 nan 0.000 0.422 4 S N 1.394 116.862 115.700 -0.387 0.000 2.651 4 S HA 0.640 5.106 4.470 -0.006 0.000 0.279 4 S C 0.558 174.572 174.600 -0.975 0.000 1.148 4 S CA -0.164 57.744 58.200 -0.487 0.000 0.837 4 S CB 1.798 64.879 63.200 -0.199 0.000 1.138 4 S HN 0.568 nan 8.310 nan 0.000 0.478 5 A N 1.052 123.435 122.820 -0.729 0.000 1.908 5 A HA 0.194 4.511 4.320 -0.006 0.000 0.218 5 A C 2.235 179.799 177.584 -0.033 0.000 1.181 5 A CA 2.041 53.776 52.037 -0.503 0.000 0.627 5 A CB -1.559 17.433 19.000 -0.014 0.000 0.818 5 A HN 1.497 nan 8.150 nan 0.000 0.445 6 A N -1.710 121.083 122.820 -0.044 0.000 1.968 6 A HA 0.266 4.582 4.320 -0.006 0.000 0.217 6 A C 1.391 178.940 177.584 -0.058 0.000 1.169 6 A CA 1.428 53.467 52.037 0.004 0.000 0.638 6 A CB -0.230 18.767 19.000 -0.006 0.000 0.812 6 A HN 0.742 nan 8.150 nan 0.000 0.446 7 S N 0.267 115.902 115.700 -0.109 0.000 2.721 7 S HA 0.455 4.921 4.470 -0.006 0.000 0.264 7 S C -0.501 174.006 174.600 -0.156 0.000 1.161 7 S CA -0.605 57.502 58.200 -0.155 0.000 1.113 7 S CB 0.156 63.296 63.200 -0.100 0.000 1.079 7 S HN 0.563 nan 8.310 nan 0.000 0.479 8 H N 2.871 121.834 119.070 -0.179 0.000 2.767 8 H HA 0.423 4.975 4.556 -0.006 0.000 0.235 8 H C -0.368 174.926 175.328 -0.056 0.000 1.256 8 H CA -0.675 55.277 56.048 -0.161 0.000 0.957 8 H CB -0.256 29.343 29.762 -0.271 0.000 2.117 8 H HN 0.370 nan 8.280 nan 0.000 0.602 9 R N 1.864 122.301 120.500 -0.105 0.000 2.297 9 R HA 0.480 4.816 4.340 -0.006 0.000 0.308 9 R C 0.319 176.599 176.300 -0.034 0.000 1.029 9 R CA -0.573 55.483 56.100 -0.074 0.000 0.929 9 R CB 1.740 31.987 30.300 -0.089 0.000 1.046 9 R HN 0.430 nan 8.270 nan 0.000 0.461 10 I N 0.142 120.694 120.570 -0.030 0.000 2.648 10 I HA 0.605 4.771 4.170 -0.006 0.000 0.304 10 I C -2.346 173.757 176.117 -0.024 0.000 1.009 10 I CA -3.111 58.175 61.300 -0.022 0.000 1.114 10 I CB 2.047 40.038 38.000 -0.016 0.000 1.293 10 I HN 0.396 nan 8.210 nan 0.000 0.449 11 P HA 0.223 nan 4.420 nan 0.000 0.268 11 P C -1.096 176.206 177.300 0.004 0.000 1.205 11 P CA 0.030 63.128 63.100 -0.003 0.000 0.771 11 P CB 1.261 32.959 31.700 -0.004 0.000 0.858 12 L N 1.965 123.201 121.223 0.021 0.000 2.334 12 L HA 0.230 4.566 4.340 -0.006 0.000 0.273 12 L C 1.967 178.858 176.870 0.035 0.000 1.013 12 L CA -0.547 54.314 54.840 0.035 0.000 0.816 12 L CB 1.713 43.811 42.059 0.066 0.000 1.278 12 L HN 0.378 nan 8.230 nan 0.000 0.431 13 S N -0.840 114.882 115.700 0.038 0.000 2.465 13 S HA -0.174 4.292 4.470 -0.006 0.000 0.241 13 S C 0.984 175.613 174.600 0.047 0.000 1.000 13 S CA 1.229 59.451 58.200 0.036 0.000 0.964 13 S CB -0.393 62.829 63.200 0.038 0.000 0.763 13 S HN 0.834 nan 8.310 nan 0.000 0.512 14 D N 0.019 120.454 120.400 0.059 0.000 2.328 14 D HA 0.278 4.914 4.640 -0.006 0.000 0.226 14 D C 1.383 177.708 176.300 0.042 0.000 1.066 14 D CA 0.564 54.602 54.000 0.062 0.000 0.861 14 D CB -0.454 40.390 40.800 0.072 0.000 0.912 14 D HN 0.585 nan 8.370 nan 0.000 0.521 15 G N -0.222 108.598 108.800 0.035 0.000 2.195 15 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.224 15 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.224 15 G C 0.149 175.065 174.900 0.026 0.000 0.990 15 G CA -0.069 45.045 45.100 0.024 0.000 0.639 15 G HN 0.502 nan 8.290 nan 0.000 0.514 16 N N 0.020 118.744 118.700 0.040 0.000 2.476 16 N HA 0.692 5.429 4.740 -0.006 0.000 0.287 16 N C 0.183 175.736 175.510 0.071 0.000 1.262 16 N CA 0.123 53.209 53.050 0.060 0.000 0.980 16 N CB 1.010 39.546 38.487 0.082 0.000 1.163 16 N HN 0.527 nan 8.380 nan 0.000 0.592 17 S N -0.548 115.214 115.700 0.102 0.000 2.618 17 S HA 0.635 5.101 4.470 -0.006 0.000 0.277 17 S C -1.026 173.595 174.600 0.035 0.000 1.138 17 S CA -0.850 57.381 58.200 0.052 0.000 0.844 17 S CB 1.421 64.633 63.200 0.021 0.000 1.127 17 S HN 0.528 nan 8.310 nan 0.000 0.474 18 I N 1.019 121.502 120.570 -0.144 0.000 2.569 18 I HA 0.506 4.673 4.170 -0.006 0.000 0.290 18 I C -3.029 172.898 176.117 -0.317 0.000 1.088 18 I CA -2.769 58.222 61.300 -0.515 0.000 1.047 18 I CB 2.600 40.179 38.000 -0.701 0.000 1.237 18 I HN 0.436 nan 8.210 nan 0.000 0.421 19 P HA 0.165 nan 4.420 nan 0.000 0.267 19 P C 0.676 178.088 177.300 0.187 0.000 1.209 19 P CA 0.229 63.346 63.100 0.027 0.000 0.763 19 P CB 0.696 32.485 31.700 0.148 0.000 0.816 20 I N 3.614 124.346 120.570 0.271 0.000 2.850 20 I HA -0.058 4.108 4.170 -0.006 0.000 0.266 20 I C 0.682 176.913 176.117 0.190 0.000 1.257 20 I CA 0.908 62.322 61.300 0.191 0.000 1.465 20 I CB 0.049 38.140 38.000 0.152 0.000 1.091 20 I HN 0.292 nan 8.210 nan 0.000 0.467 21 I N -0.161 120.574 120.570 0.275 0.000 2.619 21 I HA 0.597 4.763 4.170 -0.006 0.000 0.292 21 I C -0.226 176.049 176.117 0.264 0.000 1.100 21 I CA -0.524 60.885 61.300 0.182 0.000 1.043 21 I CB 1.612 39.633 38.000 0.035 0.000 1.239 21 I HN -0.089 nan 8.210 nan 0.000 0.420 22 G N 5.912 114.779 108.800 0.111 0.000 2.733 22 G HA2 0.570 4.527 3.960 -0.006 0.000 0.288 22 G HA3 0.570 4.527 3.960 -0.006 0.000 0.288 22 G C -2.110 172.896 174.900 0.177 0.000 1.373 22 G CA -0.774 44.306 45.100 -0.033 0.000 0.895 22 G HN 0.547 nan 8.290 nan 0.000 0.479 23 L N 1.476 122.768 121.223 0.114 0.000 2.257 23 L HA 0.700 5.037 4.340 -0.006 0.000 0.290 23 L C 0.804 177.703 176.870 0.048 0.000 1.044 23 L CA -0.262 54.593 54.840 0.024 0.000 0.810 23 L CB 0.775 42.714 42.059 -0.201 0.000 1.193 23 L HN 0.648 nan 8.230 nan 0.000 0.425 24 G N 2.119 110.957 108.800 0.064 0.000 2.467 24 G HA2 0.396 4.352 3.960 -0.006 0.000 0.257 24 G HA3 0.396 4.352 3.960 -0.006 0.000 0.257 24 G C 0.433 175.394 174.900 0.102 0.000 1.227 24 G CA 0.289 45.437 45.100 0.080 0.000 0.835 24 G HN 0.794 nan 8.290 nan 0.000 0.556 25 T N -1.516 113.131 114.554 0.155 0.000 3.231 25 T HA 0.179 4.525 4.350 -0.006 0.000 0.292 25 T C -0.010 174.690 174.700 -0.001 0.000 1.001 25 T CA -0.464 61.758 62.100 0.204 0.000 0.920 25 T CB -0.394 68.676 68.868 0.338 0.000 1.140 25 T HN 0.421 nan 8.240 nan 0.000 0.525 26 Y N 2.107 122.174 120.300 -0.387 0.000 2.346 26 Y HA 0.572 5.119 4.550 -0.006 0.000 0.330 26 Y C -0.079 175.514 175.900 -0.512 0.000 1.178 26 Y CA -0.229 57.441 58.100 -0.716 0.000 1.331 26 Y CB 0.964 38.816 38.460 -1.012 0.000 1.253 26 Y HN 0.244 nan 8.280 nan 0.000 0.529 27 S N 4.844 119.650 115.700 -1.489 0.000 2.562 27 S HA 0.140 4.606 4.470 -0.006 0.000 0.274 27 S C -1.463 172.569 174.600 -0.947 0.000 1.160 27 S CA -0.939 56.673 58.200 -0.980 0.000 0.933 27 S CB 0.709 63.566 63.200 -0.573 0.000 1.100 27 S HN 0.830 nan 8.310 nan 0.000 0.468 28 E N 4.788 124.672 120.200 -0.527 0.000 2.752 28 E HA 0.023 4.370 4.350 -0.006 0.000 0.241 28 E C -1.691 174.826 176.600 -0.138 0.000 1.016 28 E CA -1.068 55.215 56.400 -0.195 0.000 0.952 28 E CB 0.567 30.267 29.700 0.001 0.000 0.921 28 E HN 0.284 nan 8.360 nan 0.000 0.515 29 P HA -0.259 nan 4.420 nan 0.000 0.214 29 P C 0.993 178.299 177.300 0.009 0.000 1.163 29 P CA 1.542 64.627 63.100 -0.025 0.000 0.889 29 P CB 0.107 31.824 31.700 0.030 0.000 0.790 30 K N 0.067 120.488 120.400 0.034 0.000 2.074 30 K HA -0.146 4.170 4.320 -0.006 0.000 0.209 30 K C 1.598 178.212 176.600 0.023 0.000 1.048 30 K CA 2.241 58.550 56.287 0.037 0.000 0.926 30 K CB -0.363 32.168 32.500 0.052 0.000 0.713 30 K HN 0.204 nan 8.250 nan 0.000 0.444 31 S N -0.773 114.936 115.700 0.015 0.000 2.554 31 S HA 0.114 4.580 4.470 -0.006 0.000 0.226 31 S C 0.003 174.606 174.600 0.005 0.000 0.980 31 S CA -0.663 57.543 58.200 0.010 0.000 0.939 31 S CB 0.644 63.850 63.200 0.011 0.000 0.832 31 S HN 0.067 nan 8.310 nan 0.000 0.486 32 T N 5.908 120.462 114.554 0.001 0.000 2.749 32 T HA 0.455 4.801 4.350 -0.006 0.000 0.287 32 T C -2.547 172.168 174.700 0.024 0.000 0.970 32 T CA -1.232 60.879 62.100 0.017 0.000 0.980 32 T CB 1.227 70.104 68.868 0.015 0.000 0.924 32 T HN 0.268 nan 8.240 nan 0.000 0.456 33 P HA 0.211 nan 4.420 nan 0.000 0.268 33 P C -0.428 176.872 177.300 -0.001 0.000 1.205 33 P CA -0.573 62.533 63.100 0.011 0.000 0.771 33 P CB 0.687 32.390 31.700 0.006 0.000 0.858 34 K N 1.403 121.802 120.400 -0.001 0.000 2.436 34 K HA 0.339 4.655 4.320 -0.006 0.000 0.275 34 K C 1.555 178.132 176.600 -0.038 0.000 0.999 34 K CA 1.428 57.712 56.287 -0.005 0.000 0.980 34 K CB -0.657 31.852 32.500 0.015 0.000 0.919 34 K HN 0.812 nan 8.250 nan 0.000 0.484 35 G N 1.105 109.861 108.800 -0.073 0.000 2.241 35 G HA2 -0.348 3.609 3.960 -0.006 0.000 0.244 35 G HA3 -0.348 3.609 3.960 -0.006 0.000 0.244 35 G C 1.161 175.950 174.900 -0.184 0.000 0.998 35 G CA 0.643 45.676 45.100 -0.111 0.000 0.621 35 G HN 0.666 nan 8.290 nan 0.000 0.519 36 A N -0.283 122.420 122.820 -0.196 0.000 1.933 36 A HA 0.080 4.396 4.320 -0.006 0.000 0.218 36 A C 2.717 179.858 177.584 -0.739 0.000 1.175 36 A CA 2.654 54.504 52.037 -0.312 0.000 0.628 36 A CB -1.132 17.789 19.000 -0.131 0.000 0.814 36 A HN 1.519 nan 8.150 nan 0.000 0.444 37 C N -0.889 117.971 119.300 -0.733 0.000 2.462 37 C HA 0.149 4.606 4.460 -0.006 0.000 0.278 37 C C 3.175 177.842 174.990 -0.539 0.000 1.253 37 C CA 1.179 59.646 59.018 -0.919 0.000 1.713 37 C CB -1.319 26.199 27.740 -0.371 0.000 2.049 37 C HN 0.694 nan 8.230 nan 0.000 0.477 38 A N 0.071 122.684 122.820 -0.346 0.000 1.873 38 A HA -0.207 4.110 4.320 -0.006 0.000 0.218 38 A C 2.297 179.744 177.584 -0.229 0.000 1.193 38 A CA 2.954 54.848 52.037 -0.239 0.000 0.629 38 A CB -1.574 17.319 19.000 -0.178 0.000 0.826 38 A HN 0.649 nan 8.150 nan 0.000 0.447 39 T N 0.173 114.581 114.554 -0.242 0.000 2.684 39 T HA -0.145 4.201 4.350 -0.006 0.000 0.267 39 T C 2.261 176.830 174.700 -0.219 0.000 1.036 39 T CA 1.841 63.823 62.100 -0.197 0.000 1.148 39 T CB -0.408 68.353 68.868 -0.178 0.000 0.863 39 T HN 0.523 nan 8.240 nan 0.000 0.436 40 S N 0.777 116.274 115.700 -0.337 0.000 2.368 40 S HA -0.084 4.382 4.470 -0.006 0.000 0.225 40 S C 2.336 176.803 174.600 -0.221 0.000 1.030 40 S CA 0.864 58.888 58.200 -0.293 0.000 0.999 40 S CB -0.548 62.372 63.200 -0.466 0.000 0.844 40 S HN 0.281 nan 8.310 nan 0.000 0.459 41 V N 2.091 121.873 119.914 -0.219 0.000 2.343 41 V HA -0.210 3.906 4.120 -0.006 0.000 0.247 41 V C 2.283 178.303 176.094 -0.123 0.000 1.051 41 V CA 1.668 63.881 62.300 -0.145 0.000 1.036 41 V CB -0.560 31.202 31.823 -0.101 0.000 0.654 41 V HN 0.440 nan 8.190 nan 0.000 0.451 42 K N -0.384 119.945 120.400 -0.118 0.000 2.097 42 K HA -0.116 4.201 4.320 -0.006 0.000 0.206 42 K C 2.055 178.607 176.600 -0.080 0.000 1.049 42 K CA 1.291 57.527 56.287 -0.085 0.000 0.933 42 K CB -0.360 32.092 32.500 -0.080 0.000 0.717 42 K HN 0.335 nan 8.250 nan 0.000 0.442 43 V N 1.362 121.216 119.914 -0.099 0.000 2.407 43 V HA -0.245 3.871 4.120 -0.006 0.000 0.248 43 V C 2.326 178.365 176.094 -0.092 0.000 1.055 43 V CA 1.989 64.241 62.300 -0.079 0.000 1.049 43 V CB -0.595 31.183 31.823 -0.076 0.000 0.662 43 V HN 0.350 nan 8.190 nan 0.000 0.455 44 A N -0.088 122.626 122.820 -0.175 0.000 1.902 44 A HA -0.157 4.159 4.320 -0.006 0.000 0.217 44 A C 2.182 179.726 177.584 -0.067 0.000 1.181 44 A CA 1.820 53.680 52.037 -0.295 0.000 0.623 44 A CB -0.500 18.108 19.000 -0.652 0.000 0.818 44 A HN 0.492 nan 8.150 nan 0.000 0.443 45 I N -0.195 120.348 120.570 -0.046 0.000 2.252 45 I HA -0.221 3.945 4.170 -0.006 0.000 0.245 45 I C 1.772 177.887 176.117 -0.003 0.000 1.102 45 I CA 1.379 62.686 61.300 0.012 0.000 1.385 45 I CB -0.402 37.605 38.000 0.012 0.000 1.064 45 I HN 0.241 nan 8.210 nan 0.000 0.414 46 D N 0.367 120.756 120.400 -0.018 0.000 2.144 46 D HA -0.143 4.494 4.640 -0.006 0.000 0.199 46 D C 2.189 178.479 176.300 -0.018 0.000 0.984 46 D CA 1.433 55.426 54.000 -0.012 0.000 0.834 46 D CB -0.295 40.498 40.800 -0.012 0.000 0.955 46 D HN 0.242 nan 8.370 nan 0.000 0.465 47 T N -1.225 113.308 114.554 -0.036 0.000 2.867 47 T HA 0.103 4.449 4.350 -0.006 0.000 0.268 47 T C 1.565 176.089 174.700 -0.293 0.000 1.057 47 T CA 1.539 63.591 62.100 -0.081 0.000 1.136 47 T CB 0.150 69.009 68.868 -0.015 0.000 0.874 47 T HN 0.379 nan 8.240 nan 0.000 0.466 48 G N -0.821 107.789 108.800 -0.317 0.000 2.672 48 G HA2 -0.108 3.849 3.960 -0.006 0.000 0.197 48 G HA3 -0.108 3.849 3.960 -0.006 0.000 0.197 48 G C -0.151 174.584 174.900 -0.276 0.000 0.995 48 G CA -0.782 44.097 45.100 -0.368 0.000 0.754 48 G HN 0.409 nan 8.290 nan 0.000 0.505 49 Y N 1.269 121.295 120.300 -0.457 0.000 2.597 49 Y HA 0.522 5.068 4.550 -0.006 0.000 0.336 49 Y C 1.657 177.622 175.900 0.108 0.000 1.216 49 Y CA 0.236 58.317 58.100 -0.031 0.000 1.463 49 Y CB 0.667 39.116 38.460 -0.018 0.000 1.303 49 Y HN -0.031 nan 8.280 nan 0.000 0.576 50 R N 1.223 121.957 120.500 0.391 0.000 2.572 50 R HA 0.094 4.430 4.340 -0.006 0.000 0.370 50 R C -0.811 175.722 176.300 0.388 0.000 1.005 50 R CA -0.112 56.164 56.100 0.293 0.000 1.146 50 R CB 0.011 30.421 30.300 0.183 0.000 1.390 50 R HN 0.796 nan 8.270 nan 0.000 0.553 51 H N 0.175 119.437 119.070 0.319 0.000 2.667 51 H HA 0.458 5.010 4.556 -0.007 0.000 0.353 51 H C -1.048 174.469 175.328 0.316 0.000 1.072 51 H CA -0.701 55.537 56.048 0.317 0.000 1.214 51 H CB 1.469 31.350 29.762 0.198 0.000 1.600 51 H HN -0.182 nan 8.280 nan 0.000 0.527 52 I N 4.446 125.368 120.570 0.587 0.000 2.533 52 I HA 0.142 4.308 4.170 -0.006 0.000 0.290 52 I C -0.470 175.835 176.117 0.313 0.000 1.056 52 I CA -0.519 60.991 61.300 0.350 0.000 1.057 52 I CB 1.755 39.995 38.000 0.400 0.000 1.240 52 I HN 0.733 nan 8.210 nan 0.000 0.423 53 D N 4.440 124.932 120.400 0.153 0.000 2.308 53 D HA 0.659 5.296 4.640 -0.006 0.000 0.242 53 D C -0.398 176.021 176.300 0.199 0.000 1.059 53 D CA -0.030 54.038 54.000 0.113 0.000 0.830 53 D CB 2.640 43.512 40.800 0.119 0.000 1.161 53 D HN 0.788 nan 8.370 nan 0.000 0.494 54 G N 1.107 109.961 108.800 0.091 0.000 2.827 54 G HA2 0.766 4.722 3.960 -0.006 0.000 0.296 54 G HA3 0.766 4.722 3.960 -0.006 0.000 0.296 54 G C -1.771 173.074 174.900 -0.093 0.000 1.362 54 G CA -0.444 44.804 45.100 0.248 0.000 0.809 54 G HN 0.637 nan 8.290 nan 0.000 0.522 55 A N -1.765 120.854 122.820 -0.334 0.000 2.582 55 A HA 0.551 4.867 4.320 -0.006 0.000 0.297 55 A C -0.170 177.276 177.584 -0.230 0.000 1.059 55 A CA -0.334 51.417 52.037 -0.476 0.000 0.705 55 A CB 0.542 18.849 19.000 -1.155 0.000 1.279 55 A HN 1.374 nan 8.150 nan 0.000 0.404 56 Y N 2.636 122.883 120.300 -0.090 0.000 2.207 56 Y HA -0.226 4.320 4.550 -0.007 0.000 0.287 56 Y C 1.943 177.824 175.900 -0.031 0.000 1.156 56 Y CA 2.772 60.870 58.100 -0.003 0.000 1.182 56 Y CB -0.043 38.448 38.460 0.052 0.000 0.979 56 Y HN 0.688 nan 8.280 nan 0.000 0.521 57 I N -2.753 117.772 120.570 -0.075 0.000 3.176 57 I HA -0.222 3.944 4.170 -0.006 0.000 0.275 57 I C 1.237 177.386 176.117 0.054 0.000 1.298 57 I CA 1.117 62.339 61.300 -0.129 0.000 1.445 57 I CB -0.905 36.883 38.000 -0.354 0.000 1.075 57 I HN 0.224 nan 8.210 nan 0.000 0.482 58 Y N 1.548 121.825 120.300 -0.039 0.000 2.561 58 Y HA 0.004 4.551 4.550 -0.006 0.000 0.291 58 Y C 1.068 176.926 175.900 -0.069 0.000 1.141 58 Y CA -0.148 57.960 58.100 0.013 0.000 1.303 58 Y CB -0.006 38.487 38.460 0.055 0.000 1.015 58 Y HN 0.364 nan 8.280 nan 0.000 0.547 59 Q N -0.006 119.796 119.800 0.003 0.000 2.416 59 Q HA -0.258 4.079 4.340 -0.006 0.000 0.235 59 Q C -0.216 175.805 176.000 0.035 0.000 0.773 59 Q CA 0.882 56.650 55.803 -0.060 0.000 1.286 59 Q CB -1.809 26.922 28.738 -0.012 0.000 1.556 59 Q HN 0.656 nan 8.270 nan 0.000 0.650 60 N N -1.100 117.613 118.700 0.022 0.000 2.240 60 N HA 0.101 4.837 4.740 -0.006 0.000 0.240 60 N C 0.631 176.037 175.510 -0.173 0.000 1.277 60 N CA 0.188 53.172 53.050 -0.109 0.000 0.873 60 N CB 0.243 38.693 38.487 -0.062 0.000 1.222 60 N HN 0.264 nan 8.380 nan 0.000 0.507 61 E N 0.829 121.018 120.200 -0.019 0.000 2.209 61 E HA -0.249 4.097 4.350 -0.006 0.000 0.196 61 E C 1.415 177.985 176.600 -0.050 0.000 0.993 61 E CA 1.307 57.715 56.400 0.012 0.000 0.819 61 E CB -0.077 29.683 29.700 0.100 0.000 0.745 61 E HN 0.605 nan 8.360 nan 0.000 0.477 62 H N -0.396 118.653 119.070 -0.035 0.000 2.423 62 H HA -0.007 4.546 4.556 -0.006 0.000 0.297 62 H C 1.467 176.759 175.328 -0.059 0.000 1.075 62 H CA 1.170 57.191 56.048 -0.045 0.000 1.342 62 H CB -0.274 29.470 29.762 -0.031 0.000 1.395 62 H HN 0.284 nan 8.280 nan 0.000 0.530 63 E N 0.823 120.625 120.200 -0.664 0.000 2.106 63 E HA -0.062 4.284 4.350 -0.006 0.000 0.192 63 E C 2.505 178.970 176.600 -0.225 0.000 0.984 63 E CA 0.997 57.154 56.400 -0.404 0.000 0.806 63 E CB 0.222 29.656 29.700 -0.444 0.000 0.750 63 E HN 0.245 nan 8.360 nan 0.000 0.458 64 V N 0.869 120.671 119.914 -0.188 0.000 2.343 64 V HA -0.199 3.918 4.120 -0.006 0.000 0.247 64 V C 2.367 178.367 176.094 -0.157 0.000 1.051 64 V CA 2.005 64.230 62.300 -0.125 0.000 1.036 64 V CB -0.944 30.842 31.823 -0.063 0.000 0.654 64 V HN 0.386 nan 8.190 nan 0.000 0.451 65 G N -0.529 108.162 108.800 -0.181 0.000 2.421 65 G HA2 -0.250 3.707 3.960 -0.006 0.000 0.216 65 G HA3 -0.250 3.707 3.960 -0.006 0.000 0.216 65 G C 1.421 176.255 174.900 -0.111 0.000 1.171 65 G CA 0.956 45.957 45.100 -0.165 0.000 0.775 65 G HN 0.565 nan 8.290 nan 0.000 0.543 66 E N 0.555 120.701 120.200 -0.090 0.000 2.049 66 E HA -0.175 4.172 4.350 -0.006 0.000 0.198 66 E C 2.938 179.494 176.600 -0.074 0.000 1.007 66 E CA 1.079 57.438 56.400 -0.068 0.000 0.809 66 E CB -0.262 29.401 29.700 -0.062 0.000 0.749 66 E HN 0.415 nan 8.360 nan 0.000 0.450 67 A N 1.007 123.773 122.820 -0.090 0.000 1.902 67 A HA -0.182 4.134 4.320 -0.006 0.000 0.217 67 A C 2.202 179.749 177.584 -0.062 0.000 1.181 67 A CA 1.239 53.228 52.037 -0.081 0.000 0.623 67 A CB -0.605 18.337 19.000 -0.096 0.000 0.818 67 A HN 0.159 nan 8.150 nan 0.000 0.443 68 I N -1.096 119.434 120.570 -0.067 0.000 2.252 68 I HA -0.249 3.917 4.170 -0.006 0.000 0.245 68 I C 2.799 178.884 176.117 -0.053 0.000 1.102 68 I CA 1.310 62.579 61.300 -0.052 0.000 1.385 68 I CB -0.318 37.640 38.000 -0.071 0.000 1.064 68 I HN 0.288 nan 8.210 nan 0.000 0.414 69 R N 0.394 120.855 120.500 -0.065 0.000 2.092 69 R HA -0.188 4.148 4.340 -0.006 0.000 0.231 69 R C 2.234 178.509 176.300 -0.041 0.000 1.119 69 R CA 1.395 57.462 56.100 -0.055 0.000 0.970 69 R CB -0.276 29.988 30.300 -0.059 0.000 0.864 69 R HN 0.412 nan 8.270 nan 0.000 0.440 70 E N 0.938 121.114 120.200 -0.041 0.000 2.077 70 E HA -0.192 4.155 4.350 -0.006 0.000 0.193 70 E C 1.531 178.114 176.600 -0.027 0.000 0.989 70 E CA 1.110 57.490 56.400 -0.034 0.000 0.800 70 E CB 0.244 29.921 29.700 -0.038 0.000 0.746 70 E HN 0.011 nan 8.360 nan 0.000 0.452 71 K N 0.412 120.796 120.400 -0.027 0.000 2.148 71 K HA -0.091 4.225 4.320 -0.006 0.000 0.204 71 K C 2.138 178.731 176.600 -0.011 0.000 1.050 71 K CA 0.837 57.114 56.287 -0.017 0.000 0.942 71 K CB -0.211 32.281 32.500 -0.013 0.000 0.724 71 K HN 0.355 nan 8.250 nan 0.000 0.446 72 I N 0.675 121.236 120.570 -0.015 0.000 2.286 72 I HA -0.208 3.959 4.170 -0.006 0.000 0.245 72 I C 2.321 178.431 176.117 -0.011 0.000 1.104 72 I CA 0.958 62.251 61.300 -0.011 0.000 1.397 72 I CB -0.353 37.636 38.000 -0.019 0.000 1.072 72 I HN 0.003 nan 8.210 nan 0.000 0.417 73 A N 0.181 122.992 122.820 -0.016 0.000 2.019 73 A HA -0.214 4.103 4.320 -0.006 0.000 0.219 73 A C 2.151 179.728 177.584 -0.011 0.000 1.164 73 A CA 1.549 53.577 52.037 -0.014 0.000 0.644 73 A CB -0.522 18.468 19.000 -0.018 0.000 0.805 73 A HN 0.444 nan 8.150 nan 0.000 0.449 74 E N -1.824 118.370 120.200 -0.010 0.000 2.358 74 E HA 0.166 4.512 4.350 -0.006 0.000 0.195 74 E C 1.197 177.795 176.600 -0.003 0.000 1.010 74 E CA 0.378 56.773 56.400 -0.008 0.000 0.856 74 E CB -0.111 29.584 29.700 -0.009 0.000 0.795 74 E HN 0.756 nan 8.360 nan 0.000 0.504 75 G N 1.495 110.294 108.800 -0.002 0.000 2.132 75 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.234 75 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.234 75 G C 1.015 175.918 174.900 0.006 0.000 0.989 75 G CA 0.478 45.580 45.100 0.002 0.000 0.676 75 G HN 0.034 nan 8.290 nan 0.000 0.522 76 K N -0.136 120.267 120.400 0.005 0.000 2.116 76 K HA 0.270 4.586 4.320 -0.006 0.000 0.203 76 K C 1.414 178.024 176.600 0.016 0.000 1.052 76 K CA 1.945 58.238 56.287 0.010 0.000 0.952 76 K CB -0.164 32.340 32.500 0.007 0.000 0.729 76 K HN 1.264 nan 8.250 nan 0.000 0.446 77 V N -2.377 117.547 119.914 0.017 0.000 3.206 77 V HA 0.558 4.674 4.120 -0.006 0.000 0.305 77 V C -0.887 175.219 176.094 0.020 0.000 1.257 77 V CA -1.343 60.972 62.300 0.025 0.000 1.057 77 V CB 2.115 33.960 31.823 0.036 0.000 1.075 77 V HN -0.031 nan 8.190 nan 0.000 0.443 78 R N -0.055 120.461 120.500 0.027 0.000 2.787 78 R HA 0.596 4.933 4.340 -0.006 0.000 0.271 78 R C 0.898 177.217 176.300 0.032 0.000 0.993 78 R CA -0.892 55.222 56.100 0.025 0.000 0.993 78 R CB 1.387 31.703 30.300 0.028 0.000 1.155 78 R HN 0.848 nan 8.270 nan 0.000 0.486 79 R N 1.922 122.437 120.500 0.024 0.000 2.117 79 R HA -0.188 4.148 4.340 -0.006 0.000 0.243 79 R C 1.541 177.883 176.300 0.069 0.000 1.143 79 R CA 2.229 58.340 56.100 0.018 0.000 0.968 79 R CB -0.164 30.134 30.300 -0.003 0.000 0.863 79 R HN 0.749 nan 8.270 nan 0.000 0.444 80 E N -0.493 119.761 120.200 0.090 0.000 2.338 80 E HA -0.162 4.184 4.350 -0.006 0.000 0.197 80 E C 0.364 177.023 176.600 0.098 0.000 1.007 80 E CA 1.166 57.632 56.400 0.110 0.000 0.849 80 E CB -0.120 29.628 29.700 0.081 0.000 0.774 80 E HN 0.423 nan 8.360 nan 0.000 0.506 81 D N 0.608 121.057 120.400 0.082 0.000 2.323 81 D HA 0.085 4.721 4.640 -0.006 0.000 0.209 81 D C 0.531 176.903 176.300 0.120 0.000 0.973 81 D CA 0.285 54.335 54.000 0.082 0.000 0.874 81 D CB 0.481 41.317 40.800 0.060 0.000 0.930 81 D HN 0.177 nan 8.370 nan 0.000 0.521 82 I N 0.849 121.496 120.570 0.129 0.000 2.392 82 I HA 0.230 4.396 4.170 -0.006 0.000 0.295 82 I C -0.447 175.811 176.117 0.234 0.000 0.985 82 I CA -0.806 60.599 61.300 0.177 0.000 1.221 82 I CB 1.104 39.178 38.000 0.122 0.000 1.366 82 I HN -0.233 nan 8.210 nan 0.000 0.467 83 F N 8.000 128.037 119.950 0.146 0.000 2.427 83 F HA 0.401 4.925 4.527 -0.004 0.000 0.348 83 F C -1.096 174.830 175.800 0.211 0.000 1.125 83 F CA -0.799 57.271 58.000 0.116 0.000 0.989 83 F CB 0.936 39.923 39.000 -0.021 0.000 1.165 83 F HN 0.340 nan 8.300 nan 0.000 0.442 84 Y N 6.595 126.910 120.300 0.025 0.000 2.341 84 Y HA 0.527 5.074 4.550 -0.005 0.000 0.338 84 Y C -1.109 174.854 175.900 0.104 0.000 0.965 84 Y CA -1.324 56.869 58.100 0.156 0.000 1.108 84 Y CB 1.141 39.631 38.460 0.051 0.000 1.180 84 Y HN 0.788 nan 8.280 nan 0.000 0.458 85 C N 6.096 125.043 119.300 -0.588 0.000 2.303 85 C HA 0.943 5.400 4.460 -0.006 0.000 0.326 85 C C 0.440 175.021 174.990 -0.682 0.000 1.285 85 C CA 0.167 58.974 59.018 -0.351 0.000 1.675 85 C CB -0.779 27.019 27.740 0.096 0.000 2.289 85 C HN 1.097 nan 8.230 nan 0.000 0.512 86 G N 4.346 113.049 108.800 -0.162 0.000 2.568 86 G HA2 0.727 4.684 3.960 -0.006 0.000 0.313 86 G HA3 0.727 4.684 3.960 -0.006 0.000 0.313 86 G C -1.682 173.252 174.900 0.057 0.000 1.227 86 G CA -0.573 44.603 45.100 0.128 0.000 0.979 86 G HN 0.824 nan 8.290 nan 0.000 0.486 87 K N -0.171 120.220 120.400 -0.015 0.000 2.464 87 K HA 0.413 4.729 4.320 -0.006 0.000 0.253 87 K C -1.631 174.818 176.600 -0.252 0.000 0.933 87 K CA -0.888 55.249 56.287 -0.250 0.000 0.801 87 K CB 2.972 35.411 32.500 -0.101 0.000 1.271 87 K HN 0.301 nan 8.250 nan 0.000 0.430 88 L N 3.432 124.397 121.223 -0.431 0.000 2.261 88 L HA 0.292 4.628 4.340 -0.006 0.000 0.289 88 L C -0.386 176.562 176.870 0.132 0.000 1.059 88 L CA -0.206 54.559 54.840 -0.124 0.000 0.816 88 L CB 0.318 42.253 42.059 -0.206 0.000 1.191 88 L HN 0.655 nan 8.230 nan 0.000 0.431 89 W N 5.089 126.378 121.300 -0.018 0.000 2.126 89 W HA 0.229 4.885 4.660 -0.008 0.000 0.346 89 W C 0.982 177.378 176.519 -0.206 0.000 1.279 89 W CA -0.227 57.070 57.345 -0.081 0.000 1.259 89 W CB 1.319 30.734 29.460 -0.075 0.000 1.133 89 W HN 0.810 nan 8.180 nan 0.000 0.592 90 A N 1.646 123.362 122.820 -1.840 0.000 1.958 90 A HA -0.298 4.018 4.320 -0.006 0.000 0.221 90 A C 1.776 178.627 177.584 -1.222 0.000 1.178 90 A CA 2.687 53.495 52.037 -2.048 0.000 0.642 90 A CB -1.442 15.826 19.000 -2.886 0.000 0.816 90 A HN 0.713 nan 8.150 nan 0.000 0.453 91 T N -3.047 111.068 114.554 -0.731 0.000 3.284 91 T HA 0.097 4.443 4.350 -0.006 0.000 0.252 91 T C 0.543 175.181 174.700 -0.105 0.000 1.144 91 T CA 0.662 62.653 62.100 -0.182 0.000 1.021 91 T CB -0.458 68.487 68.868 0.128 0.000 0.984 91 T HN 0.530 nan 8.240 nan 0.000 0.545 92 N N 0.450 119.075 118.700 -0.124 0.000 2.451 92 N HA 0.133 4.869 4.740 -0.006 0.000 0.271 92 N C 0.004 175.609 175.510 0.159 0.000 1.410 92 N CA -0.207 52.865 53.050 0.036 0.000 0.884 92 N CB 0.416 38.960 38.487 0.096 0.000 1.332 92 N HN 0.574 nan 8.380 nan 0.000 0.498 93 H N -0.307 118.716 119.070 -0.079 0.000 2.551 93 H HA 0.134 4.686 4.556 -0.007 0.000 0.266 93 H C 0.548 175.879 175.328 0.005 0.000 0.964 93 H CA -0.108 55.917 56.048 -0.038 0.000 1.180 93 H CB 0.970 30.700 29.762 -0.054 0.000 1.408 93 H HN -0.069 nan 8.280 nan 0.000 0.563 94 V N 3.478 123.456 119.914 0.107 0.000 2.493 94 V HA -0.085 4.032 4.120 -0.006 0.000 0.292 94 V C -1.250 174.883 176.094 0.066 0.000 1.016 94 V CA -0.602 61.747 62.300 0.081 0.000 1.097 94 V CB 1.050 32.892 31.823 0.030 0.000 0.947 94 V HN 0.184 nan 8.190 nan 0.000 0.479 95 P HA -0.269 nan 4.420 nan 0.000 0.218 95 P C 1.544 178.860 177.300 0.026 0.000 1.165 95 P CA 1.756 64.880 63.100 0.040 0.000 0.922 95 P CB 0.041 31.766 31.700 0.042 0.000 0.794 96 E N -0.873 119.343 120.200 0.027 0.000 2.472 96 E HA -0.135 4.211 4.350 -0.006 0.000 0.200 96 E C 1.591 178.198 176.600 0.012 0.000 1.046 96 E CA 1.038 57.448 56.400 0.016 0.000 0.871 96 E CB -0.855 28.855 29.700 0.017 0.000 0.806 96 E HN 0.363 nan 8.360 nan 0.000 0.533 97 M N 0.424 120.035 119.600 0.019 0.000 2.510 97 M HA 0.013 4.489 4.480 -0.006 0.000 0.256 97 M C 2.019 178.334 176.300 0.025 0.000 1.132 97 M CA 0.067 55.377 55.300 0.017 0.000 1.105 97 M CB 0.412 33.024 32.600 0.019 0.000 1.375 97 M HN -0.061 nan 8.290 nan 0.000 0.477 98 V N 0.768 120.701 119.914 0.032 0.000 2.233 98 V HA -0.323 3.794 4.120 -0.006 0.000 0.247 98 V C 2.368 178.478 176.094 0.027 0.000 1.050 98 V CA 2.235 64.566 62.300 0.050 0.000 1.010 98 V CB -0.780 31.062 31.823 0.031 0.000 0.637 98 V HN 0.499 nan 8.190 nan 0.000 0.444 99 R N 0.397 120.890 120.500 -0.012 0.000 2.073 99 R HA -0.147 4.189 4.340 -0.006 0.000 0.234 99 R C 0.002 176.270 176.300 -0.053 0.000 1.134 99 R CA 1.963 58.035 56.100 -0.047 0.000 0.952 99 R CB -1.337 28.935 30.300 -0.047 0.000 0.850 99 R HN 0.421 nan 8.270 nan 0.000 0.433 100 P HA -0.090 nan 4.420 nan 0.000 0.216 100 P C 0.824 178.089 177.300 -0.058 0.000 1.150 100 P CA 1.700 64.774 63.100 -0.043 0.000 0.837 100 P CB -0.018 31.665 31.700 -0.029 0.000 0.786 101 T N -0.174 114.359 114.554 -0.034 0.000 2.746 101 T HA -0.140 4.207 4.350 -0.006 0.000 0.267 101 T C 1.658 176.326 174.700 -0.053 0.000 1.039 101 T CA 0.999 63.079 62.100 -0.034 0.000 1.142 101 T CB -0.910 67.992 68.868 0.057 0.000 0.866 101 T HN 0.011 nan 8.240 nan 0.000 0.444 102 L N 1.570 122.739 121.223 -0.091 0.000 2.056 102 L HA -0.011 4.325 4.340 -0.006 0.000 0.207 102 L C 2.233 178.979 176.870 -0.206 0.000 1.078 102 L CA 1.766 56.427 54.840 -0.300 0.000 0.749 102 L CB -0.735 41.009 42.059 -0.526 0.000 0.901 102 L HN 0.251 nan 8.230 nan 0.000 0.433 103 E N -0.629 119.485 120.200 -0.144 0.000 2.160 103 E HA -0.277 4.069 4.350 -0.006 0.000 0.195 103 E C 2.247 178.792 176.600 -0.091 0.000 0.991 103 E CA 1.108 57.444 56.400 -0.107 0.000 0.810 103 E CB -0.237 29.415 29.700 -0.080 0.000 0.742 103 E HN 0.480 nan 8.360 nan 0.000 0.466 104 R N 0.608 121.045 120.500 -0.106 0.000 2.075 104 R HA -0.112 4.224 4.340 -0.006 0.000 0.232 104 R C 2.079 178.334 176.300 -0.074 0.000 1.126 104 R CA 1.674 57.705 56.100 -0.114 0.000 0.963 104 R CB -0.176 29.995 30.300 -0.216 0.000 0.858 104 R HN 0.028 nan 8.270 nan 0.000 0.435 105 T N 1.322 115.836 114.554 -0.067 0.000 2.867 105 T HA -0.025 4.322 4.350 -0.006 0.000 0.268 105 T C 1.691 176.386 174.700 -0.009 0.000 1.057 105 T CA 0.992 63.112 62.100 0.034 0.000 1.136 105 T CB -0.011 68.910 68.868 0.088 0.000 0.874 105 T HN 0.185 nan 8.240 nan 0.000 0.466 106 L N 0.206 121.391 121.223 -0.062 0.000 2.141 106 L HA -0.013 4.324 4.340 -0.006 0.000 0.209 106 L C 2.847 179.681 176.870 -0.058 0.000 1.094 106 L CA 1.135 55.928 54.840 -0.078 0.000 0.763 106 L CB -0.382 41.623 42.059 -0.090 0.000 0.908 106 L HN 0.154 nan 8.230 nan 0.000 0.437 107 R N -0.574 119.903 120.500 -0.038 0.000 2.066 107 R HA -0.101 4.235 4.340 -0.006 0.000 0.232 107 R C 2.289 178.587 176.300 -0.003 0.000 1.131 107 R CA 1.109 57.196 56.100 -0.023 0.000 0.955 107 R CB -0.495 29.796 30.300 -0.016 0.000 0.851 107 R HN 0.141 nan 8.270 nan 0.000 0.432 108 V N 1.787 121.720 119.914 0.033 0.000 2.282 108 V HA -0.259 3.857 4.120 -0.006 0.000 0.249 108 V C 2.280 178.391 176.094 0.029 0.000 1.057 108 V CA 1.790 64.135 62.300 0.076 0.000 1.032 108 V CB -0.375 31.556 31.823 0.180 0.000 0.645 108 V HN 0.295 nan 8.190 nan 0.000 0.447 109 L N -1.151 120.052 121.223 -0.032 0.000 2.240 109 L HA -0.043 4.294 4.340 -0.006 0.000 0.211 109 L C 1.293 178.104 176.870 -0.099 0.000 1.106 109 L CA 0.746 55.521 54.840 -0.109 0.000 0.793 109 L CB -0.381 41.553 42.059 -0.208 0.000 0.927 109 L HN 0.438 nan 8.230 nan 0.000 0.446 110 Q N -0.136 119.620 119.800 -0.074 0.000 2.493 110 Q HA -0.176 4.161 4.340 -0.006 0.000 0.278 110 Q C -0.654 175.288 176.000 -0.095 0.000 1.216 110 Q CA 0.385 56.148 55.803 -0.068 0.000 0.875 110 Q CB -1.914 26.792 28.738 -0.053 0.000 1.262 110 Q HN 0.435 nan 8.270 nan 0.000 0.468 111 L N -0.867 120.281 121.223 -0.126 0.000 2.323 111 L HA 0.374 4.710 4.340 -0.006 0.000 0.265 111 L C 0.974 177.755 176.870 -0.148 0.000 1.012 111 L CA -0.973 53.764 54.840 -0.171 0.000 0.820 111 L CB 1.147 43.050 42.059 -0.258 0.000 1.334 111 L HN -0.104 nan 8.230 nan 0.000 0.427 112 D N -0.209 120.099 120.400 -0.153 0.000 2.194 112 D HA -0.010 4.626 4.640 -0.006 0.000 0.204 112 D C -0.501 175.817 176.300 0.030 0.000 0.964 112 D CA 1.571 55.548 54.000 -0.037 0.000 0.846 112 D CB 0.238 41.077 40.800 0.065 0.000 0.962 112 D HN 0.421 nan 8.370 nan 0.000 0.490 113 Y N -1.950 118.305 120.300 -0.076 0.000 2.689 113 Y HA 0.488 5.033 4.550 -0.007 0.000 0.333 113 Y C -1.019 174.837 175.900 -0.073 0.000 1.208 113 Y CA -1.756 56.289 58.100 -0.091 0.000 1.055 113 Y CB 0.855 39.259 38.460 -0.092 0.000 1.304 113 Y HN -0.230 nan 8.280 nan 0.000 0.455 114 V N -1.492 118.492 119.914 0.117 0.000 2.815 114 V HA 0.543 4.659 4.120 -0.006 0.000 0.314 114 V C -0.523 175.655 176.094 0.140 0.000 1.064 114 V CA -0.496 61.862 62.300 0.097 0.000 0.952 114 V CB 1.913 33.828 31.823 0.154 0.000 1.020 114 V HN 0.919 nan 8.190 nan 0.000 0.439 115 D N 1.400 121.755 120.400 -0.076 0.000 2.194 115 D HA 0.193 4.829 4.640 -0.006 0.000 0.204 115 D C 0.064 176.124 176.300 -0.400 0.000 0.964 115 D CA 1.179 54.946 54.000 -0.389 0.000 0.846 115 D CB 0.222 40.349 40.800 -1.121 0.000 0.962 115 D HN 0.446 nan 8.370 nan 0.000 0.490 116 L N -0.282 120.790 121.223 -0.251 0.000 2.464 116 L HA 0.431 4.767 4.340 -0.006 0.000 0.266 116 L C -2.167 174.777 176.870 0.124 0.000 0.965 116 L CA -1.095 53.737 54.840 -0.012 0.000 0.833 116 L CB 1.702 43.851 42.059 0.150 0.000 1.296 116 L HN -0.158 nan 8.230 nan 0.000 0.405 117 Y N 5.788 126.069 120.300 -0.032 0.000 2.361 117 Y HA 0.766 5.314 4.550 -0.004 0.000 0.337 117 Y C -0.689 175.205 175.900 -0.011 0.000 0.965 117 Y CA -1.200 56.885 58.100 -0.025 0.000 1.091 117 Y CB 1.536 39.968 38.460 -0.046 0.000 1.182 117 Y HN 0.609 nan 8.280 nan 0.000 0.450 118 I N 3.602 124.003 120.570 -0.283 0.000 2.828 118 I HA 0.579 4.745 4.170 -0.006 0.000 0.302 118 I C -1.094 174.861 176.117 -0.269 0.000 1.101 118 I CA -1.205 59.981 61.300 -0.190 0.000 1.031 118 I CB 2.481 40.448 38.000 -0.055 0.000 1.231 118 I HN 0.463 nan 8.210 nan 0.000 0.427 119 I N 3.565 124.045 120.570 -0.150 0.000 2.505 119 I HA 0.034 4.200 4.170 -0.006 0.000 0.287 119 I C 1.338 177.479 176.117 0.039 0.000 1.104 119 I CA 0.399 61.649 61.300 -0.084 0.000 1.387 119 I CB 0.780 38.768 38.000 -0.021 0.000 1.404 119 I HN 0.849 nan 8.210 nan 0.000 0.528 120 E N 5.232 125.477 120.200 0.076 0.000 2.085 120 E HA -0.145 4.201 4.350 -0.006 0.000 0.194 120 E C 0.130 176.843 176.600 0.188 0.000 0.994 120 E CA 1.067 57.564 56.400 0.161 0.000 0.801 120 E CB 0.404 30.285 29.700 0.302 0.000 0.743 120 E HN 0.576 nan 8.360 nan 0.000 0.453 121 V N -4.188 115.779 119.914 0.090 0.000 3.087 121 V HA 0.323 4.439 4.120 -0.006 0.000 0.306 121 V C -2.407 173.653 176.094 -0.056 0.000 1.187 121 V CA -1.506 60.774 62.300 -0.034 0.000 0.999 121 V CB 1.838 33.461 31.823 -0.333 0.000 1.049 121 V HN -0.125 nan 8.190 nan 0.000 0.431 122 P HA 0.102 nan 4.420 nan 0.000 0.241 122 P C 0.333 177.387 177.300 -0.411 0.000 1.191 122 P CA 0.514 63.282 63.100 -0.553 0.000 0.771 122 P CB 0.243 31.289 31.700 -1.090 0.000 0.929 123 M N 0.367 119.609 119.600 -0.596 0.000 2.188 123 M HA 0.464 4.940 4.480 -0.006 0.000 0.357 123 M C 0.249 176.074 176.300 -0.791 0.000 1.204 123 M CA -0.697 54.044 55.300 -0.931 0.000 1.095 123 M CB 1.745 33.458 32.600 -1.479 0.000 1.604 123 M HN -0.171 nan 8.290 nan 0.000 0.464 124 A N 3.655 126.309 122.820 -0.277 0.000 2.301 124 A HA 0.799 5.115 4.320 -0.006 0.000 0.298 124 A C -1.100 176.629 177.584 0.241 0.000 1.185 124 A CA -0.383 51.540 52.037 -0.189 0.000 0.830 124 A CB 0.339 19.417 19.000 0.130 0.000 1.112 124 A HN 0.641 nan 8.150 nan 0.000 0.508 125 F N 0.714 120.513 119.950 -0.251 0.000 2.556 125 F HA 0.457 4.980 4.527 -0.007 0.000 0.327 125 F C 0.737 176.536 175.800 -0.002 0.000 1.059 125 F CA -1.687 56.299 58.000 -0.024 0.000 0.953 125 F CB 1.614 40.544 39.000 -0.118 0.000 1.227 125 F HN 0.626 nan 8.300 nan 0.000 0.478 126 K N 3.030 123.598 120.400 0.280 0.000 2.484 126 K HA 0.122 4.438 4.320 -0.006 0.000 0.280 126 K C -2.470 174.153 176.600 0.038 0.000 1.013 126 K CA -1.031 55.331 56.287 0.125 0.000 1.029 126 K CB 0.298 32.892 32.500 0.156 0.000 0.902 126 K HN 0.179 nan 8.250 nan 0.000 0.481 127 P HA 0.090 nan 4.420 nan 0.000 0.268 127 P C -0.517 176.800 177.300 0.028 0.000 1.208 127 P CA 0.106 63.174 63.100 -0.053 0.000 0.777 127 P CB 0.809 32.441 31.700 -0.113 0.000 0.875 128 G N 1.133 109.965 108.800 0.054 0.000 2.353 128 G HA2 -0.010 3.947 3.960 -0.006 0.000 0.308 128 G HA3 -0.010 3.947 3.960 -0.006 0.000 0.308 128 G C -0.210 174.751 174.900 0.102 0.000 1.418 128 G CA -0.553 44.591 45.100 0.074 0.000 0.966 128 G HN 0.290 nan 8.290 nan 0.000 0.638 129 D N -0.270 120.188 120.400 0.097 0.000 2.144 129 D HA 0.024 4.660 4.640 -0.006 0.000 0.200 129 D C 1.246 177.629 176.300 0.138 0.000 0.978 129 D CA 1.382 55.450 54.000 0.113 0.000 0.833 129 D CB 0.165 41.022 40.800 0.095 0.000 0.961 129 D HN 0.538 nan 8.370 nan 0.000 0.470 130 E N 0.635 120.919 120.200 0.140 0.000 2.351 130 E HA -0.002 4.345 4.350 -0.006 0.000 0.266 130 E C 1.010 177.734 176.600 0.207 0.000 1.031 130 E CA 0.072 56.571 56.400 0.165 0.000 0.911 130 E CB 0.178 29.977 29.700 0.165 0.000 0.986 130 E HN 0.141 nan 8.360 nan 0.000 0.446 131 I N 3.932 124.578 120.570 0.128 0.000 2.394 131 I HA -0.201 3.965 4.170 -0.006 0.000 0.251 131 I C 0.177 176.373 176.117 0.133 0.000 1.136 131 I CA 0.863 62.158 61.300 -0.007 0.000 1.425 131 I CB -0.080 37.633 38.000 -0.479 0.000 1.079 131 I HN 0.534 nan 8.210 nan 0.000 0.425 132 Y N 1.972 122.624 120.300 0.586 0.000 2.863 132 Y HA 0.334 4.881 4.550 -0.005 0.000 0.348 132 Y C -2.289 173.886 175.900 0.458 0.000 1.028 132 Y CA -2.714 55.862 58.100 0.794 0.000 1.213 132 Y CB 0.227 39.181 38.460 0.822 0.000 1.120 132 Y HN -0.047 nan 8.280 nan 0.000 0.598 133 P HA 0.304 nan 4.420 nan 0.000 0.276 133 P C -0.595 176.715 177.300 0.017 0.000 1.235 133 P CA -0.204 63.026 63.100 0.216 0.000 0.772 133 P CB 1.347 33.176 31.700 0.214 0.000 0.871 134 R N 1.629 122.051 120.500 -0.129 0.000 2.604 134 R HA 0.263 4.599 4.340 -0.006 0.000 0.270 134 R C -0.264 175.935 176.300 -0.168 0.000 1.052 134 R CA -0.752 55.174 56.100 -0.290 0.000 0.902 134 R CB 1.485 31.437 30.300 -0.580 0.000 1.233 134 R HN 0.468 nan 8.270 nan 0.000 0.455 135 D N 0.340 120.649 120.400 -0.151 0.000 2.398 135 D HA -0.077 4.559 4.640 -0.006 0.000 0.264 135 D C 0.869 177.110 176.300 -0.099 0.000 1.263 135 D CA -0.380 53.563 54.000 -0.095 0.000 1.037 135 D CB 0.436 41.191 40.800 -0.075 0.000 1.101 135 D HN 0.647 nan 8.370 nan 0.000 0.551 136 E N -1.020 119.140 120.200 -0.068 0.000 2.401 136 E HA -0.199 4.148 4.350 -0.006 0.000 0.199 136 E C 0.352 176.911 176.600 -0.070 0.000 1.023 136 E CA 0.651 57.015 56.400 -0.060 0.000 0.859 136 E CB -0.454 29.222 29.700 -0.040 0.000 0.780 136 E HN 0.291 nan 8.360 nan 0.000 0.523 137 N N 0.400 119.051 118.700 -0.081 0.000 2.230 137 N HA 0.080 4.816 4.740 -0.006 0.000 0.202 137 N C 0.826 176.270 175.510 -0.110 0.000 1.119 137 N CA 0.741 53.743 53.050 -0.079 0.000 0.851 137 N CB 1.274 39.723 38.487 -0.063 0.000 0.990 137 N HN 0.414 nan 8.380 nan 0.000 0.497 138 G N 1.310 110.014 108.800 -0.160 0.000 2.148 138 G HA2 -0.313 3.643 3.960 -0.006 0.000 0.254 138 G HA3 -0.313 3.643 3.960 -0.006 0.000 0.254 138 G C 0.136 174.848 174.900 -0.313 0.000 0.981 138 G CA 0.139 45.095 45.100 -0.241 0.000 0.670 138 G HN 0.385 nan 8.290 nan 0.000 0.528 139 K N 0.045 120.302 120.400 -0.239 0.000 2.297 139 K HA 0.367 4.683 4.320 -0.006 0.000 0.286 139 K C 0.166 176.585 176.600 -0.302 0.000 1.053 139 K CA -0.947 55.216 56.287 -0.206 0.000 0.940 139 K CB 0.292 32.718 32.500 -0.123 0.000 1.019 139 K HN 0.188 nan 8.250 nan 0.000 0.475 140 W N 4.741 125.875 121.300 -0.276 0.000 2.223 140 W HA 0.079 4.734 4.660 -0.007 0.000 0.334 140 W C -0.002 176.152 176.519 -0.609 0.000 1.334 140 W CA -0.361 56.720 57.345 -0.440 0.000 1.246 140 W CB 0.332 29.433 29.460 -0.599 0.000 1.184 140 W HN 0.325 nan 8.180 nan 0.000 0.563 141 L N 5.738 126.861 121.223 -0.167 0.000 2.302 141 L HA 0.284 4.620 4.340 -0.006 0.000 0.285 141 L C -0.209 176.674 176.870 0.021 0.000 1.090 141 L CA -0.579 54.207 54.840 -0.089 0.000 0.866 141 L CB -0.593 41.471 42.059 0.009 0.000 1.244 141 L HN 0.441 nan 8.230 nan 0.000 0.435 142 Y N 0.795 121.117 120.300 0.038 0.000 2.334 142 Y HA 0.337 4.883 4.550 -0.007 0.000 0.325 142 Y C 0.266 176.265 175.900 0.165 0.000 1.308 142 Y CA -0.810 57.336 58.100 0.075 0.000 1.389 142 Y CB 1.387 39.831 38.460 -0.027 0.000 1.328 142 Y HN 0.437 nan 8.280 nan 0.000 0.532 143 H N 0.167 119.403 119.070 0.276 0.000 2.894 143 H HA 0.290 4.843 4.556 -0.006 0.000 0.368 143 H C -1.211 174.182 175.328 0.108 0.000 1.181 143 H CA -1.220 54.921 56.048 0.155 0.000 1.146 143 H CB 1.648 31.491 29.762 0.134 0.000 1.839 143 H HN 0.457 nan 8.280 nan 0.000 0.557 144 K N 1.813 122.085 120.400 -0.213 0.000 2.312 144 K HA 0.262 4.578 4.320 -0.006 0.000 0.287 144 K C -0.629 176.002 176.600 0.052 0.000 1.062 144 K CA -0.185 56.047 56.287 -0.092 0.000 0.934 144 K CB 0.396 32.799 32.500 -0.161 0.000 1.027 144 K HN 0.538 nan 8.250 nan 0.000 0.478 145 S N 3.254 119.004 115.700 0.084 0.000 2.580 145 S HA 0.137 4.603 4.470 -0.006 0.000 0.274 145 S C -0.088 174.554 174.600 0.071 0.000 1.329 145 S CA -0.604 57.663 58.200 0.112 0.000 1.036 145 S CB 0.549 63.811 63.200 0.103 0.000 0.919 145 S HN 0.708 nan 8.310 nan 0.000 0.515 146 N N 2.182 120.931 118.700 0.082 0.000 2.824 146 N HA 0.138 4.874 4.740 -0.006 0.000 0.224 146 N C 0.346 175.900 175.510 0.073 0.000 1.418 146 N CA -0.113 52.975 53.050 0.064 0.000 0.743 146 N CB 0.072 38.600 38.487 0.068 0.000 1.395 146 N HN 0.475 nan 8.380 nan 0.000 0.548 147 L N -0.111 121.149 121.223 0.061 0.000 2.127 147 L HA -0.181 4.155 4.340 -0.006 0.000 0.211 147 L C 2.018 178.976 176.870 0.147 0.000 1.089 147 L CA 1.229 56.127 54.840 0.096 0.000 0.757 147 L CB -0.277 41.829 42.059 0.078 0.000 0.899 147 L HN 0.483 nan 8.230 nan 0.000 0.434 148 C N -0.542 118.825 119.300 0.111 0.000 2.475 148 C HA 0.011 4.468 4.460 -0.006 0.000 0.279 148 C C 3.116 178.200 174.990 0.157 0.000 1.322 148 C CA 0.560 59.662 59.018 0.140 0.000 1.734 148 C CB -0.804 26.986 27.740 0.084 0.000 2.005 148 C HN 0.606 nan 8.230 nan 0.000 0.495 149 A N 0.239 123.124 122.820 0.109 0.000 1.930 149 A HA -0.126 4.190 4.320 -0.006 0.000 0.217 149 A C 2.180 179.816 177.584 0.087 0.000 1.175 149 A CA 2.316 54.406 52.037 0.089 0.000 0.627 149 A CB -0.946 18.096 19.000 0.071 0.000 0.815 149 A HN 0.540 nan 8.150 nan 0.000 0.443 150 T N -1.452 113.158 114.554 0.093 0.000 2.777 150 T HA -0.157 4.189 4.350 -0.006 0.000 0.266 150 T C 1.622 176.364 174.700 0.069 0.000 1.040 150 T CA 1.008 63.138 62.100 0.050 0.000 1.141 150 T CB -0.312 68.543 68.868 -0.022 0.000 0.868 150 T HN 0.688 nan 8.240 nan 0.000 0.444 151 W N 2.147 123.436 121.300 -0.018 0.000 2.363 151 W HA -0.112 4.546 4.660 -0.004 0.000 0.296 151 W C 1.821 178.350 176.519 0.017 0.000 1.212 151 W CA 1.188 58.529 57.345 -0.007 0.000 1.260 151 W CB -0.107 29.355 29.460 0.003 0.000 1.131 151 W HN 0.427 nan 8.180 nan 0.000 0.530 152 E N 0.183 120.425 120.200 0.071 0.000 2.110 152 E HA -0.184 4.162 4.350 -0.006 0.000 0.193 152 E C 2.379 178.931 176.600 -0.079 0.000 0.988 152 E CA 1.341 57.741 56.400 0.000 0.000 0.804 152 E CB -0.377 29.357 29.700 0.057 0.000 0.745 152 E HN 0.211 nan 8.360 nan 0.000 0.458 153 A N 1.039 123.820 122.820 -0.065 0.000 1.933 153 A HA -0.176 4.140 4.320 -0.006 0.000 0.218 153 A C 2.129 179.634 177.584 -0.132 0.000 1.175 153 A CA 1.146 53.142 52.037 -0.068 0.000 0.628 153 A CB -0.258 18.724 19.000 -0.030 0.000 0.814 153 A HN 0.124 nan 8.150 nan 0.000 0.444 154 M N -0.371 119.082 119.600 -0.245 0.000 2.132 154 M HA -0.128 4.349 4.480 -0.006 0.000 0.263 154 M C 1.887 177.963 176.300 -0.373 0.000 1.065 154 M CA 1.441 56.536 55.300 -0.342 0.000 1.122 154 M CB -1.374 30.845 32.600 -0.635 0.000 1.365 154 M HN 0.537 nan 8.290 nan 0.000 0.411 155 E N 0.411 120.365 120.200 -0.410 0.000 2.110 155 E HA -0.130 4.216 4.350 -0.006 0.000 0.193 155 E C 2.064 178.624 176.600 -0.067 0.000 0.988 155 E CA 1.228 57.526 56.400 -0.170 0.000 0.804 155 E CB -0.146 29.551 29.700 -0.005 0.000 0.745 155 E HN 0.502 nan 8.360 nan 0.000 0.458 156 A N 0.745 123.517 122.820 -0.081 0.000 1.933 156 A HA -0.182 4.134 4.320 -0.006 0.000 0.218 156 A C 2.376 179.915 177.584 -0.074 0.000 1.175 156 A CA 1.037 53.044 52.037 -0.049 0.000 0.628 156 A CB -0.752 18.222 19.000 -0.044 0.000 0.814 156 A HN 0.351 nan 8.150 nan 0.000 0.444 157 C N -0.794 118.440 119.300 -0.110 0.000 2.425 157 C HA -0.056 4.401 4.460 -0.006 0.000 0.277 157 C C 2.686 177.591 174.990 -0.141 0.000 1.280 157 C CA 1.383 60.328 59.018 -0.122 0.000 1.744 157 C CB -0.954 26.705 27.740 -0.135 0.000 1.989 157 C HN 0.757 nan 8.230 nan 0.000 0.491 158 K N 0.934 121.221 120.400 -0.187 0.000 2.025 158 K HA -0.145 4.171 4.320 -0.006 0.000 0.207 158 K C 1.484 177.987 176.600 -0.162 0.000 1.049 158 K CA 1.774 57.918 56.287 -0.238 0.000 0.933 158 K CB -0.235 31.985 32.500 -0.466 0.000 0.714 158 K HN 0.342 nan 8.250 nan 0.000 0.438 159 D N 0.496 120.845 120.400 -0.085 0.000 2.182 159 D HA -0.147 4.489 4.640 -0.006 0.000 0.201 159 D C 1.445 177.720 176.300 -0.041 0.000 0.986 159 D CA 1.317 55.307 54.000 -0.017 0.000 0.847 159 D CB -0.067 40.755 40.800 0.037 0.000 0.942 159 D HN 0.394 nan 8.370 nan 0.000 0.467 160 A N -0.318 122.467 122.820 -0.058 0.000 2.238 160 A HA 0.394 4.710 4.320 -0.006 0.000 0.208 160 A C 1.764 179.309 177.584 -0.064 0.000 1.177 160 A CA 0.972 52.977 52.037 -0.054 0.000 0.804 160 A CB -0.243 18.724 19.000 -0.054 0.000 0.823 160 A HN 0.233 nan 8.150 nan 0.000 0.482 161 G N -0.935 107.813 108.800 -0.087 0.000 2.143 161 G HA2 -0.271 3.686 3.960 -0.006 0.000 0.248 161 G HA3 -0.271 3.686 3.960 -0.006 0.000 0.248 161 G C 0.677 175.529 174.900 -0.080 0.000 0.991 161 G CA 0.552 45.590 45.100 -0.102 0.000 0.689 161 G HN 0.510 nan 8.290 nan 0.000 0.522 162 L N -0.929 120.247 121.223 -0.077 0.000 2.492 162 L HA 0.479 4.816 4.340 -0.006 0.000 0.223 162 L C 1.110 177.956 176.870 -0.040 0.000 1.132 162 L CA 0.739 55.547 54.840 -0.054 0.000 0.850 162 L CB 0.405 42.401 42.059 -0.106 0.000 0.966 162 L HN 0.345 nan 8.230 nan 0.000 0.454 163 V N -1.157 118.709 119.914 -0.081 0.000 2.969 163 V HA 0.251 4.367 4.120 -0.006 0.000 0.304 163 V C 0.064 176.081 176.094 -0.129 0.000 1.192 163 V CA -0.730 61.531 62.300 -0.065 0.000 0.962 163 V CB 2.277 34.046 31.823 -0.089 0.000 1.045 163 V HN -0.045 nan 8.190 nan 0.000 0.428 164 K N 2.326 122.650 120.400 -0.126 0.000 2.067 164 K HA 0.295 4.611 4.320 -0.006 0.000 0.203 164 K C 0.520 177.046 176.600 -0.123 0.000 1.048 164 K CA 0.877 57.063 56.287 -0.168 0.000 0.954 164 K CB 0.062 32.455 32.500 -0.179 0.000 0.737 164 K HN 0.662 nan 8.250 nan 0.000 0.444 165 S N 0.204 115.858 115.700 -0.077 0.000 2.570 165 S HA 0.560 5.027 4.470 -0.006 0.000 0.286 165 S C -0.551 174.052 174.600 0.004 0.000 1.099 165 S CA -0.814 57.373 58.200 -0.021 0.000 0.913 165 S CB 2.089 65.326 63.200 0.060 0.000 1.085 165 S HN 0.019 nan 8.310 nan 0.000 0.480 166 L N 1.435 122.676 121.223 0.030 0.000 2.334 166 L HA 0.936 5.272 4.340 -0.006 0.000 0.273 166 L C 0.583 177.591 176.870 0.230 0.000 1.013 166 L CA -0.496 54.379 54.840 0.057 0.000 0.816 166 L CB 1.887 43.872 42.059 -0.123 0.000 1.278 166 L HN 0.858 nan 8.230 nan 0.000 0.431 167 G N 0.623 109.559 108.800 0.227 0.000 2.619 167 G HA2 0.681 4.637 3.960 -0.006 0.000 0.305 167 G HA3 0.681 4.637 3.960 -0.006 0.000 0.305 167 G C -1.456 173.481 174.900 0.061 0.000 1.330 167 G CA -0.223 44.984 45.100 0.178 0.000 0.789 167 G HN 0.590 nan 8.290 nan 0.000 0.487 168 V N -3.171 116.663 119.914 -0.135 0.000 3.167 168 V HA 0.963 5.080 4.120 -0.006 0.000 0.310 168 V C -0.421 175.584 176.094 -0.148 0.000 1.207 168 V CA -0.678 61.393 62.300 -0.382 0.000 1.059 168 V CB 1.442 32.515 31.823 -1.250 0.000 1.079 168 V HN 1.393 nan 8.190 nan 0.000 0.446 169 S N 1.131 116.821 115.700 -0.017 0.000 2.548 169 S HA 0.554 5.021 4.470 -0.006 0.000 0.276 169 S C -0.150 174.701 174.600 0.418 0.000 1.129 169 S CA -0.067 58.267 58.200 0.224 0.000 0.931 169 S CB 0.865 64.196 63.200 0.218 0.000 1.068 169 S HN 1.247 nan 8.310 nan 0.000 0.480 170 N N 1.231 120.185 118.700 0.423 0.000 2.741 170 N HA -0.149 4.588 4.740 -0.006 0.000 0.250 170 N C -1.212 174.467 175.510 0.282 0.000 1.115 170 N CA 0.847 54.125 53.050 0.380 0.000 0.724 170 N CB -1.375 37.284 38.487 0.287 0.000 1.090 170 N HN 0.452 nan 8.380 nan 0.000 0.558 171 F N 1.539 121.516 119.950 0.046 0.000 2.399 171 F HA 0.328 4.851 4.527 -0.006 0.000 0.334 171 F C 1.349 177.154 175.800 0.007 0.000 1.097 171 F CA -1.003 56.986 58.000 -0.018 0.000 1.076 171 F CB 0.877 39.862 39.000 -0.025 0.000 1.162 171 F HN 0.084 nan 8.300 nan 0.000 0.495 172 N N 1.442 120.159 118.700 0.028 0.000 2.538 172 N HA 0.315 5.052 4.740 -0.006 0.000 0.292 172 N C 0.971 176.433 175.510 -0.080 0.000 1.262 172 N CA -0.736 52.313 53.050 -0.003 0.000 0.976 172 N CB 0.404 38.842 38.487 -0.082 0.000 1.161 172 N HN 0.540 nan 8.380 nan 0.000 0.598 173 R N -0.366 119.979 120.500 -0.259 0.000 2.083 173 R HA -0.115 4.222 4.340 -0.006 0.000 0.237 173 R C 2.092 178.153 176.300 -0.397 0.000 1.137 173 R CA 1.396 57.185 56.100 -0.519 0.000 0.951 173 R CB -0.214 29.522 30.300 -0.940 0.000 0.851 173 R HN 0.701 nan 8.270 nan 0.000 0.434 174 R N 0.408 120.720 120.500 -0.315 0.000 2.091 174 R HA -0.188 4.148 4.340 -0.006 0.000 0.238 174 R C 2.218 178.431 176.300 -0.145 0.000 1.136 174 R CA 2.206 58.177 56.100 -0.215 0.000 0.959 174 R CB -0.155 30.039 30.300 -0.178 0.000 0.856 174 R HN 0.456 nan 8.270 nan 0.000 0.437 175 Q N 0.137 119.853 119.800 -0.141 0.000 2.170 175 Q HA -0.126 4.210 4.340 -0.006 0.000 0.203 175 Q C 2.235 178.281 176.000 0.076 0.000 0.976 175 Q CA 1.353 57.092 55.803 -0.106 0.000 0.858 175 Q CB -0.017 28.514 28.738 -0.345 0.000 0.907 175 Q HN 0.402 nan 8.270 nan 0.000 0.433 176 L N 0.507 121.782 121.223 0.086 0.000 2.072 176 L HA -0.160 4.176 4.340 -0.006 0.000 0.205 176 L C 2.092 178.951 176.870 -0.019 0.000 1.079 176 L CA 1.128 56.016 54.840 0.080 0.000 0.752 176 L CB -0.281 41.877 42.059 0.164 0.000 0.906 176 L HN 0.245 nan 8.230 nan 0.000 0.436 177 E N 0.078 120.259 120.200 -0.032 0.000 2.268 177 E HA -0.175 4.171 4.350 -0.006 0.000 0.195 177 E C 2.301 178.865 176.600 -0.059 0.000 0.995 177 E CA 0.718 57.095 56.400 -0.038 0.000 0.836 177 E CB -0.031 29.649 29.700 -0.034 0.000 0.763 177 E HN 0.494 nan 8.360 nan 0.000 0.491 178 L N 0.706 121.893 121.223 -0.060 0.000 2.141 178 L HA -0.169 4.167 4.340 -0.006 0.000 0.209 178 L C 2.220 179.046 176.870 -0.073 0.000 1.094 178 L CA 0.578 55.387 54.840 -0.053 0.000 0.763 178 L CB -0.128 41.905 42.059 -0.044 0.000 0.908 178 L HN 0.199 nan 8.230 nan 0.000 0.437 179 I N -0.662 119.830 120.570 -0.129 0.000 2.400 179 I HA -0.169 3.997 4.170 -0.006 0.000 0.248 179 I C 2.360 178.337 176.117 -0.234 0.000 1.109 179 I CA 1.182 62.327 61.300 -0.259 0.000 1.425 179 I CB -0.733 36.943 38.000 -0.540 0.000 1.094 179 I HN 0.220 nan 8.210 nan 0.000 0.425 180 L N 0.919 122.024 121.223 -0.197 0.000 2.191 180 L HA -0.164 4.172 4.340 -0.006 0.000 0.212 180 L C 1.367 178.189 176.870 -0.080 0.000 1.103 180 L CA 1.074 55.822 54.840 -0.154 0.000 0.769 180 L CB -0.471 41.472 42.059 -0.192 0.000 0.908 180 L HN 0.319 nan 8.230 nan 0.000 0.438 181 N N -0.199 118.465 118.700 -0.060 0.000 2.230 181 N HA 0.017 4.754 4.740 -0.006 0.000 0.202 181 N C 0.331 175.830 175.510 -0.017 0.000 1.119 181 N CA 0.097 53.133 53.050 -0.025 0.000 0.851 181 N CB 0.306 38.785 38.487 -0.013 0.000 0.990 181 N HN 0.269 nan 8.380 nan 0.000 0.497 182 K N 2.434 122.819 120.400 -0.026 0.000 2.451 182 K HA 0.121 4.437 4.320 -0.006 0.000 0.280 182 K C -2.452 174.156 176.600 0.014 0.000 1.020 182 K CA -1.064 55.222 56.287 -0.001 0.000 1.008 182 K CB 0.502 33.006 32.500 0.007 0.000 0.917 182 K HN -0.152 nan 8.250 nan 0.000 0.478 183 P HA 0.078 nan 4.420 nan 0.000 0.271 183 P C -0.087 177.229 177.300 0.026 0.000 1.220 183 P CA 0.401 63.513 63.100 0.019 0.000 0.768 183 P CB 0.915 32.626 31.700 0.017 0.000 0.848 184 G N 1.982 110.794 108.800 0.020 0.000 2.160 184 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.251 184 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.251 184 G C -0.011 174.906 174.900 0.028 0.000 1.008 184 G CA -0.323 44.788 45.100 0.018 0.000 0.724 184 G HN 0.597 nan 8.290 nan 0.000 0.514 185 L N 0.075 121.321 121.223 0.038 0.000 2.578 185 L HA 0.436 4.772 4.340 -0.006 0.000 0.279 185 L C 1.395 178.281 176.870 0.026 0.000 1.227 185 L CA 1.815 56.697 54.840 0.069 0.000 0.900 185 L CB 0.692 42.780 42.059 0.048 0.000 1.144 185 L HN 0.315 nan 8.230 nan 0.000 0.496 186 K N 2.611 123.019 120.400 0.013 0.000 2.367 186 K HA 0.168 4.484 4.320 -0.006 0.000 0.198 186 K C -0.435 175.977 176.600 -0.314 0.000 1.132 186 K CA 0.028 56.193 56.287 -0.204 0.000 0.941 186 K CB 0.256 32.557 32.500 -0.332 0.000 1.052 186 K HN 0.822 nan 8.250 nan 0.000 0.507 187 H N 1.585 120.776 119.070 0.201 0.000 2.970 187 H HA 0.178 4.730 4.556 -0.006 0.000 0.315 187 H C -1.256 174.322 175.328 0.417 0.000 0.992 187 H CA -1.010 55.172 56.048 0.223 0.000 1.363 187 H CB 1.322 31.161 29.762 0.129 0.000 1.532 187 H HN 0.074 nan 8.280 nan 0.000 0.514 188 K N 2.512 123.111 120.400 0.333 0.000 2.258 188 K HA 0.328 4.644 4.320 -0.006 0.000 0.264 188 K C -2.761 173.975 176.600 0.226 0.000 1.007 188 K CA -1.881 54.517 56.287 0.185 0.000 0.941 188 K CB 0.447 32.982 32.500 0.059 0.000 0.966 188 K HN 0.165 nan 8.250 nan 0.000 0.480 189 P HA -0.098 nan 4.420 nan 0.000 0.264 189 P C 0.173 177.509 177.300 0.060 0.000 1.193 189 P CA -0.210 62.896 63.100 0.011 0.000 0.763 189 P CB 0.961 32.473 31.700 -0.313 0.000 0.810 190 V N 2.362 122.345 119.914 0.115 0.000 3.471 190 V HA 0.099 4.215 4.120 -0.006 0.000 0.258 190 V C 0.412 176.543 176.094 0.063 0.000 1.192 190 V CA 1.521 63.872 62.300 0.086 0.000 1.116 190 V CB -0.022 31.865 31.823 0.107 0.000 0.792 190 V HN 0.771 nan 8.190 nan 0.000 0.459 191 S N 0.070 115.805 115.700 0.059 0.000 2.565 191 S HA 0.509 4.975 4.470 -0.006 0.000 0.269 191 S C -1.309 173.309 174.600 0.030 0.000 1.153 191 S CA -0.729 57.502 58.200 0.052 0.000 0.835 191 S CB 1.863 65.109 63.200 0.077 0.000 1.122 191 S HN 0.231 nan 8.310 nan 0.000 0.462 192 N N 1.098 119.828 118.700 0.050 0.000 2.519 192 N HA 0.273 5.009 4.740 -0.006 0.000 0.286 192 N C -1.470 174.108 175.510 0.114 0.000 1.079 192 N CA -0.184 52.901 53.050 0.059 0.000 0.878 192 N CB 1.969 40.503 38.487 0.078 0.000 1.375 192 N HN 0.753 nan 8.380 nan 0.000 0.514 193 Q N 3.057 122.951 119.800 0.156 0.000 2.322 193 Q HA 0.524 4.860 4.340 -0.006 0.000 0.256 193 Q C -0.666 175.514 176.000 0.300 0.000 0.960 193 Q CA -0.528 55.417 55.803 0.236 0.000 0.934 193 Q CB 0.627 29.537 28.738 0.286 0.000 1.200 193 Q HN 0.523 nan 8.270 nan 0.000 0.435 194 V N 0.164 120.140 119.914 0.104 0.000 3.181 194 V HA 0.509 4.625 4.120 -0.006 0.000 0.308 194 V C -0.641 174.976 176.094 -0.795 0.000 1.214 194 V CA -1.249 60.930 62.300 -0.201 0.000 1.053 194 V CB 1.746 33.577 31.823 0.012 0.000 1.069 194 V HN 0.800 nan 8.190 nan 0.000 0.441 195 E N 0.029 119.566 120.200 -1.106 0.000 2.376 195 E HA 0.399 4.745 4.350 -0.006 0.000 0.266 195 E C -1.102 175.360 176.600 -0.230 0.000 1.009 195 E CA -0.001 55.937 56.400 -0.770 0.000 0.902 195 E CB 0.837 30.265 29.700 -0.454 0.000 0.972 195 E HN 0.945 nan 8.360 nan 0.000 0.439 196 C N 7.044 126.278 119.300 -0.110 0.000 2.871 196 C HA 0.501 4.957 4.460 -0.006 0.000 0.378 196 C C -1.408 173.597 174.990 0.025 0.000 1.052 196 C CA -0.327 58.646 59.018 -0.075 0.000 1.250 196 C CB 0.481 28.209 27.740 -0.020 0.000 1.689 196 C HN 0.992 nan 8.230 nan 0.000 0.506 197 H N 2.282 121.474 119.070 0.204 0.000 2.887 197 H HA 0.330 4.882 4.556 -0.006 0.000 0.290 197 H C -2.865 172.569 175.328 0.177 0.000 1.429 197 H CA -0.999 55.167 56.048 0.195 0.000 1.137 197 H CB 0.390 30.249 29.762 0.161 0.000 1.824 197 H HN 0.097 nan 8.280 nan 0.000 0.520 198 P HA -0.086 nan 4.420 nan 0.000 0.220 198 P C 0.773 178.258 177.300 0.309 0.000 1.144 198 P CA 1.582 64.714 63.100 0.053 0.000 0.800 198 P CB -0.122 31.483 31.700 -0.158 0.000 0.772 199 Y N -4.109 116.421 120.300 0.384 0.000 2.500 199 Y HA 0.165 4.711 4.550 -0.006 0.000 0.270 199 Y C 0.627 176.626 175.900 0.165 0.000 1.134 199 Y CA -0.443 57.797 58.100 0.234 0.000 1.293 199 Y CB 0.400 38.976 38.460 0.194 0.000 1.063 199 Y HN -0.162 nan 8.280 nan 0.000 0.534 200 F N 1.015 120.923 119.950 -0.071 0.000 2.971 200 F HA 0.132 4.655 4.527 -0.006 0.000 0.373 200 F C 1.065 176.720 175.800 -0.241 0.000 1.288 200 F CA -1.006 56.843 58.000 -0.252 0.000 1.204 200 F CB 0.188 38.938 39.000 -0.417 0.000 1.852 200 F HN -0.146 nan 8.300 nan 0.000 0.624 201 T N -1.490 112.929 114.554 -0.225 0.000 3.051 201 T HA -0.103 4.243 4.350 -0.006 0.000 0.269 201 T C 0.686 175.268 174.700 -0.198 0.000 1.127 201 T CA 0.720 62.757 62.100 -0.104 0.000 1.107 201 T CB -0.232 68.642 68.868 0.011 0.000 0.898 201 T HN 0.524 nan 8.240 nan 0.000 0.517 202 Q N 0.580 120.115 119.800 -0.442 0.000 2.452 202 Q HA -0.116 4.220 4.340 -0.006 0.000 0.318 202 Q C -1.592 174.279 176.000 -0.216 0.000 1.386 202 Q CA 0.925 56.520 55.803 -0.346 0.000 0.872 202 Q CB -1.586 27.059 28.738 -0.155 0.000 1.151 202 Q HN 0.523 nan 8.270 nan 0.000 0.417 203 P HA -0.170 nan 4.420 nan 0.000 0.216 203 P C 1.037 178.213 177.300 -0.207 0.000 1.153 203 P CA 1.227 64.220 63.100 -0.178 0.000 0.848 203 P CB 0.143 31.743 31.700 -0.167 0.000 0.787 204 K N -0.951 119.250 120.400 -0.333 0.000 2.116 204 K HA -0.025 4.291 4.320 -0.006 0.000 0.203 204 K C 2.229 178.604 176.600 -0.376 0.000 1.052 204 K CA 0.539 56.490 56.287 -0.560 0.000 0.952 204 K CB -0.631 31.137 32.500 -1.220 0.000 0.729 204 K HN 0.008 nan 8.250 nan 0.000 0.446 205 L N 1.450 122.591 121.223 -0.136 0.000 2.093 205 L HA -0.111 4.226 4.340 -0.006 0.000 0.208 205 L C 2.008 178.981 176.870 0.171 0.000 1.085 205 L CA 1.232 56.191 54.840 0.197 0.000 0.755 205 L CB -0.427 41.755 42.059 0.206 0.000 0.904 205 L HN 0.083 nan 8.230 nan 0.000 0.435 206 L N -0.155 121.094 121.223 0.044 0.000 2.017 206 L HA -0.220 4.117 4.340 -0.006 0.000 0.208 206 L C 2.563 179.456 176.870 0.037 0.000 1.073 206 L CA 2.101 56.958 54.840 0.028 0.000 0.745 206 L CB -0.864 41.175 42.059 -0.032 0.000 0.894 206 L HN 0.333 nan 8.230 nan 0.000 0.432 207 K N -1.401 119.007 120.400 0.013 0.000 2.063 207 K HA -0.274 4.042 4.320 -0.006 0.000 0.208 207 K C 2.201 178.849 176.600 0.080 0.000 1.048 207 K CA 2.058 58.353 56.287 0.013 0.000 0.928 207 K CB -0.479 32.008 32.500 -0.021 0.000 0.713 207 K HN 0.345 nan 8.250 nan 0.000 0.442 208 F N 1.192 121.173 119.950 0.051 0.000 2.075 208 F HA -0.267 4.256 4.527 -0.007 0.000 0.297 208 F C 2.157 178.065 175.800 0.180 0.000 1.113 208 F CA 1.535 59.628 58.000 0.156 0.000 1.218 208 F CB -0.650 38.515 39.000 0.275 0.000 0.984 208 F HN 0.099 nan 8.300 nan 0.000 0.472 209 C N 0.656 120.034 119.300 0.131 0.000 2.413 209 C HA -0.214 4.242 4.460 -0.006 0.000 0.276 209 C C 2.728 177.679 174.990 -0.064 0.000 1.248 209 C CA 1.388 60.418 59.018 0.019 0.000 1.742 209 C CB -1.376 26.430 27.740 0.111 0.000 2.017 209 C HN 0.576 nan 8.230 nan 0.000 0.481 210 Q N 0.062 119.829 119.800 -0.055 0.000 2.124 210 Q HA -0.242 4.094 4.340 -0.006 0.000 0.202 210 Q C 2.212 178.125 176.000 -0.145 0.000 0.977 210 Q CA 1.447 57.203 55.803 -0.078 0.000 0.850 210 Q CB -0.273 28.427 28.738 -0.062 0.000 0.901 210 Q HN 0.732 nan 8.270 nan 0.000 0.429 211 Q N -0.507 119.156 119.800 -0.228 0.000 2.291 211 Q HA -0.131 4.206 4.340 -0.006 0.000 0.206 211 Q C 0.889 176.553 176.000 -0.560 0.000 0.976 211 Q CA 0.766 56.343 55.803 -0.376 0.000 0.875 211 Q CB 0.188 28.655 28.738 -0.452 0.000 0.927 211 Q HN 0.512 nan 8.270 nan 0.000 0.450 212 H N -0.310 118.583 119.070 -0.295 0.000 2.592 212 H HA 0.082 4.635 4.556 -0.006 0.000 0.279 212 H C -0.434 174.805 175.328 -0.147 0.000 1.089 212 H CA 0.057 55.957 56.048 -0.248 0.000 1.150 212 H CB 0.754 30.297 29.762 -0.365 0.000 1.575 212 H HN 0.199 nan 8.280 nan 0.000 0.547 213 D N 0.829 121.198 120.400 -0.052 0.000 2.800 213 D HA -0.175 4.461 4.640 -0.006 0.000 0.232 213 D C 0.027 176.325 176.300 -0.004 0.000 1.137 213 D CA 0.573 54.557 54.000 -0.027 0.000 0.718 213 D CB -1.619 39.171 40.800 -0.017 0.000 1.084 213 D HN 0.465 nan 8.370 nan 0.000 0.432 214 I N 0.502 121.069 120.570 -0.004 0.000 2.336 214 I HA 0.223 4.390 4.170 -0.006 0.000 0.292 214 I C 0.686 176.811 176.117 0.014 0.000 0.991 214 I CA -0.918 60.389 61.300 0.011 0.000 1.227 214 I CB 1.898 39.907 38.000 0.014 0.000 1.366 214 I HN -0.307 nan 8.210 nan 0.000 0.466 215 V N 7.357 127.283 119.914 0.020 0.000 2.432 215 V HA 0.322 4.438 4.120 -0.006 0.000 0.275 215 V C 0.386 176.500 176.094 0.033 0.000 1.043 215 V CA -0.449 61.861 62.300 0.017 0.000 0.925 215 V CB 1.472 33.301 31.823 0.011 0.000 0.985 215 V HN 0.474 nan 8.190 nan 0.000 0.466 216 I N 3.997 124.584 120.570 0.029 0.000 2.395 216 I HA 0.228 4.394 4.170 -0.006 0.000 0.289 216 I C 0.453 176.601 176.117 0.051 0.000 1.023 216 I CA 0.221 61.548 61.300 0.045 0.000 1.350 216 I CB 1.370 39.390 38.000 0.034 0.000 1.409 216 I HN 0.559 nan 8.210 nan 0.000 0.507 217 T N 6.101 120.705 114.554 0.083 0.000 2.758 217 T HA 0.461 4.807 4.350 -0.006 0.000 0.285 217 T C 0.038 174.805 174.700 0.113 0.000 0.981 217 T CA -0.480 61.686 62.100 0.111 0.000 0.965 217 T CB 1.254 70.218 68.868 0.160 0.000 0.927 217 T HN 0.663 nan 8.240 nan 0.000 0.448 218 A N 4.237 127.115 122.820 0.098 0.000 2.310 218 A HA 0.583 4.899 4.320 -0.006 0.000 0.300 218 A C -0.186 177.499 177.584 0.169 0.000 1.269 218 A CA -0.656 51.431 52.037 0.083 0.000 0.909 218 A CB -0.391 18.654 19.000 0.074 0.000 1.144 218 A HN 0.816 nan 8.150 nan 0.000 0.540 219 Y N 0.982 121.359 120.300 0.128 0.000 2.326 219 Y HA 0.531 5.077 4.550 -0.006 0.000 0.324 219 Y C 0.700 176.676 175.900 0.127 0.000 1.291 219 Y CA -1.274 56.895 58.100 0.115 0.000 1.348 219 Y CB 0.168 38.696 38.460 0.113 0.000 1.294 219 Y HN 0.713 nan 8.280 nan 0.000 0.525 220 S N 1.403 117.354 115.700 0.417 0.000 3.491 220 S HA -0.133 4.334 4.470 -0.006 0.000 0.371 220 S C -1.611 173.133 174.600 0.240 0.000 0.980 220 S CA 0.684 59.048 58.200 0.274 0.000 1.204 220 S CB -1.251 62.162 63.200 0.355 0.000 0.915 220 S HN 0.856 nan 8.310 nan 0.000 0.482 221 P HA -0.019 nan 4.420 nan 0.000 0.226 221 P C 0.836 178.211 177.300 0.125 0.000 1.153 221 P CA 0.774 63.986 63.100 0.188 0.000 0.777 221 P CB 0.043 31.828 31.700 0.141 0.000 0.794 222 L N -1.727 119.521 121.223 0.042 0.000 2.667 222 L HA 0.372 4.708 4.340 -0.006 0.000 0.232 222 L C 1.340 178.107 176.870 -0.173 0.000 1.138 222 L CA 0.491 55.304 54.840 -0.045 0.000 0.921 222 L CB -0.499 41.534 42.059 -0.042 0.000 1.180 222 L HN 0.071 nan 8.230 nan 0.000 0.487 223 G N 0.972 109.645 108.800 -0.213 0.000 2.131 223 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.223 223 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.223 223 G C 0.341 174.879 174.900 -0.604 0.000 0.990 223 G CA 0.542 45.324 45.100 -0.529 0.000 0.671 223 G HN 0.607 nan 8.290 nan 0.000 0.521 224 T N -4.107 110.288 114.554 -0.266 0.000 0.541 224 T HA 0.084 4.430 4.350 -0.006 0.000 0.774 224 T C 1.324 175.900 174.700 -0.206 0.000 0.992 224 T CA 1.135 63.114 62.100 -0.201 0.000 4.077 224 T CB -1.320 67.432 68.868 -0.193 0.000 2.303 224 T HN 2.040 nan 8.240 nan 0.000 0.398 225 S N 0.663 116.283 115.700 -0.134 0.000 2.603 225 S HA 0.156 4.622 4.470 -0.006 0.000 0.220 225 S C 1.022 175.564 174.600 -0.097 0.000 0.967 225 S CA 0.592 58.729 58.200 -0.105 0.000 0.920 225 S CB -0.651 62.510 63.200 -0.065 0.000 0.773 225 S HN 1.187 nan 8.310 nan 0.000 0.529 226 R N 1.094 121.519 120.500 -0.125 0.000 3.267 226 R HA -0.109 4.227 4.340 -0.006 0.000 0.254 226 R C -0.809 175.482 176.300 -0.014 0.000 0.993 226 R CA 0.573 56.616 56.100 -0.096 0.000 0.670 226 R CB -2.417 27.810 30.300 -0.122 0.000 1.125 226 R HN 0.545 nan 8.270 nan 0.000 0.434 227 N N 1.825 120.546 118.700 0.036 0.000 2.408 227 N HA 0.094 4.830 4.740 -0.006 0.000 0.257 227 N C -1.073 174.487 175.510 0.084 0.000 1.064 227 N CA -1.963 51.136 53.050 0.081 0.000 0.952 227 N CB 1.053 39.637 38.487 0.162 0.000 1.093 227 N HN 0.000 nan 8.380 nan 0.000 0.490 228 P HA -0.178 nan 4.420 nan 0.000 0.219 228 P C 1.400 178.675 177.300 -0.043 0.000 1.144 228 P CA 1.101 64.205 63.100 0.007 0.000 0.806 228 P CB 0.397 32.094 31.700 -0.005 0.000 0.771 229 I N -3.073 117.452 120.570 -0.074 0.000 2.439 229 I HA -0.123 4.043 4.170 -0.006 0.000 0.251 229 I C 1.852 177.662 176.117 -0.512 0.000 1.139 229 I CA 1.552 62.666 61.300 -0.310 0.000 1.438 229 I CB -0.445 37.330 38.000 -0.375 0.000 1.085 229 I HN 0.023 nan 8.210 nan 0.000 0.427 230 W N -0.843 120.423 121.300 -0.057 0.000 2.873 230 W HA 0.273 4.930 4.660 -0.006 0.000 0.282 230 W C 0.384 176.895 176.519 -0.014 0.000 1.118 230 W CA -0.039 57.270 57.345 -0.061 0.000 1.480 230 W CB 0.015 29.423 29.460 -0.086 0.000 0.954 230 W HN -0.374 nan 8.180 nan 0.000 0.591 231 V N 2.396 122.429 119.914 0.199 0.000 2.439 231 V HA 0.129 4.246 4.120 -0.006 0.000 0.282 231 V C 0.017 176.194 176.094 0.137 0.000 1.039 231 V CA -0.780 61.620 62.300 0.166 0.000 0.913 231 V CB 1.215 33.099 31.823 0.103 0.000 0.983 231 V HN -0.068 nan 8.190 nan 0.000 0.460 232 N N 4.000 122.809 118.700 0.182 0.000 2.671 232 N HA 0.009 4.746 4.740 -0.006 0.000 0.274 232 N C 0.951 176.577 175.510 0.193 0.000 1.188 232 N CA -0.023 53.115 53.050 0.145 0.000 1.065 232 N CB 0.707 39.263 38.487 0.117 0.000 1.415 232 N HN 0.577 nan 8.380 nan 0.000 0.511 233 V N 0.892 120.884 119.914 0.130 0.000 3.330 233 V HA -0.145 3.971 4.120 -0.006 0.000 0.273 233 V C 1.879 178.043 176.094 0.117 0.000 1.179 233 V CA 1.507 63.879 62.300 0.120 0.000 1.174 233 V CB -1.329 30.532 31.823 0.063 0.000 0.794 233 V HN 0.596 nan 8.190 nan 0.000 0.527 234 S N 0.011 115.771 115.700 0.100 0.000 2.399 234 S HA -0.084 4.383 4.470 -0.006 0.000 0.231 234 S C 1.376 176.026 174.600 0.082 0.000 1.022 234 S CA 1.098 59.339 58.200 0.068 0.000 0.983 234 S CB -0.593 62.631 63.200 0.041 0.000 0.803 234 S HN 0.656 nan 8.310 nan 0.000 0.480 235 S N 3.916 119.692 115.700 0.127 0.000 2.528 235 S HA 0.394 4.861 4.470 -0.006 0.000 0.277 235 S C -2.283 172.488 174.600 0.286 0.000 1.297 235 S CA -1.802 56.478 58.200 0.133 0.000 1.052 235 S CB 0.397 63.600 63.200 0.004 0.000 0.917 235 S HN 0.336 nan 8.310 nan 0.000 0.492 236 P HA 0.189 nan 4.420 nan 0.000 0.269 236 P C -2.796 174.719 177.300 0.357 0.000 1.217 236 P CA -1.382 61.863 63.100 0.241 0.000 0.783 236 P CB -0.854 30.954 31.700 0.180 0.000 0.898 237 P HA 0.041 nan 4.420 nan 0.000 0.265 237 P C 1.075 178.418 177.300 0.071 0.000 1.222 237 P CA -0.087 63.059 63.100 0.076 0.000 0.767 237 P CB 0.088 31.794 31.700 0.011 0.000 0.801 238 L N 5.448 126.649 121.223 -0.037 0.000 2.043 238 L HA -0.198 4.139 4.340 -0.006 0.000 0.212 238 L C 1.607 178.352 176.870 -0.209 0.000 1.075 238 L CA 1.963 56.625 54.840 -0.295 0.000 0.752 238 L CB -0.906 40.918 42.059 -0.392 0.000 0.891 238 L HN 0.355 nan 8.230 nan 0.000 0.432 239 L N -0.727 120.412 121.223 -0.139 0.000 2.622 239 L HA -0.078 4.258 4.340 -0.006 0.000 0.233 239 L C 1.789 178.631 176.870 -0.046 0.000 1.156 239 L CA 0.313 55.099 54.840 -0.090 0.000 0.866 239 L CB -0.600 41.412 42.059 -0.078 0.000 0.980 239 L HN 0.212 nan 8.230 nan 0.000 0.448 240 K N -0.606 119.781 120.400 -0.021 0.000 2.367 240 K HA 0.074 4.390 4.320 -0.006 0.000 0.194 240 K C 0.334 176.955 176.600 0.034 0.000 1.027 240 K CA -0.016 56.277 56.287 0.011 0.000 1.075 240 K CB -0.115 32.401 32.500 0.027 0.000 0.845 240 K HN 0.228 nan 8.250 nan 0.000 0.529 241 D N 0.987 121.412 120.400 0.041 0.000 2.586 241 D HA -0.077 4.559 4.640 -0.006 0.000 0.234 241 D C 0.971 177.301 176.300 0.050 0.000 1.132 241 D CA 0.173 54.224 54.000 0.085 0.000 0.860 241 D CB 1.125 41.974 40.800 0.083 0.000 1.159 241 D HN 0.116 nan 8.370 nan 0.000 0.490 242 A N 4.560 127.414 122.820 0.056 0.000 1.865 242 A HA -0.231 4.085 4.320 -0.006 0.000 0.217 242 A C 2.049 179.649 177.584 0.026 0.000 1.191 242 A CA 1.196 53.254 52.037 0.034 0.000 0.623 242 A CB -0.521 18.498 19.000 0.032 0.000 0.826 242 A HN 0.653 nan 8.150 nan 0.000 0.444 243 L N -0.139 121.104 121.223 0.033 0.000 2.017 243 L HA -0.111 4.225 4.340 -0.006 0.000 0.208 243 L C 2.362 179.242 176.870 0.018 0.000 1.073 243 L CA 1.741 56.595 54.840 0.024 0.000 0.745 243 L CB -0.598 41.476 42.059 0.025 0.000 0.894 243 L HN 0.427 nan 8.230 nan 0.000 0.432 244 L N -0.369 120.860 121.223 0.011 0.000 2.081 244 L HA -0.264 4.072 4.340 -0.006 0.000 0.212 244 L C 2.374 179.249 176.870 0.008 0.000 1.080 244 L CA 1.507 56.346 54.840 -0.002 0.000 0.754 244 L CB -0.806 41.233 42.059 -0.034 0.000 0.893 244 L HN 0.452 nan 8.230 nan 0.000 0.433 245 N N -0.937 117.766 118.700 0.005 0.000 2.216 245 N HA -0.148 4.588 4.740 -0.006 0.000 0.183 245 N C 2.086 177.598 175.510 0.003 0.000 1.017 245 N CA 1.407 54.459 53.050 0.002 0.000 0.861 245 N CB 0.124 38.611 38.487 0.001 0.000 0.986 245 N HN 0.193 nan 8.380 nan 0.000 0.428 246 S N 0.772 116.476 115.700 0.007 0.000 2.368 246 S HA -0.018 4.448 4.470 -0.006 0.000 0.224 246 S C 1.936 176.540 174.600 0.005 0.000 1.029 246 S CA 0.531 58.731 58.200 0.001 0.000 0.988 246 S CB -0.052 63.150 63.200 0.003 0.000 0.838 246 S HN 0.058 nan 8.310 nan 0.000 0.462 247 L N 1.773 123.014 121.223 0.031 0.000 2.083 247 L HA 0.086 4.422 4.340 -0.006 0.000 0.209 247 L C 2.621 179.551 176.870 0.101 0.000 1.083 247 L CA 1.770 56.655 54.840 0.075 0.000 0.752 247 L CB -1.473 40.651 42.059 0.109 0.000 0.899 247 L HN 0.453 nan 8.230 nan 0.000 0.433 248 G N -1.008 107.828 108.800 0.059 0.000 2.422 248 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.218 248 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.218 248 G C 1.704 176.599 174.900 -0.009 0.000 1.146 248 G CA 0.469 45.588 45.100 0.032 0.000 0.769 248 G HN 0.347 nan 8.290 nan 0.000 0.547 249 K N 0.062 120.446 120.400 -0.027 0.000 2.280 249 K HA -0.005 4.311 4.320 -0.006 0.000 0.202 249 K C 2.593 179.130 176.600 -0.106 0.000 1.047 249 K CA 0.451 56.705 56.287 -0.056 0.000 0.942 249 K CB -0.085 32.388 32.500 -0.046 0.000 0.739 249 K HN 0.219 nan 8.250 nan 0.000 0.457 250 R N -0.492 119.916 120.500 -0.154 0.000 2.148 250 R HA -0.093 4.243 4.340 -0.006 0.000 0.223 250 R C 0.920 176.895 176.300 -0.542 0.000 1.088 250 R CA 1.213 57.097 56.100 -0.360 0.000 0.985 250 R CB 0.078 30.081 30.300 -0.495 0.000 0.880 250 R HN 0.293 nan 8.270 nan 0.000 0.451 251 Y N -1.048 119.178 120.300 -0.124 0.000 2.557 251 Y HA 0.185 4.731 4.550 -0.006 0.000 0.247 251 Y C 0.095 175.848 175.900 -0.244 0.000 1.164 251 Y CA -0.655 57.320 58.100 -0.208 0.000 1.218 251 Y CB 0.384 38.605 38.460 -0.399 0.000 1.210 251 Y HN 0.017 nan 8.280 nan 0.000 0.529 252 N N 1.344 119.998 118.700 -0.077 0.000 2.738 252 N HA -0.195 4.541 4.740 -0.006 0.000 0.249 252 N C -1.311 174.127 175.510 -0.120 0.000 1.047 252 N CA 0.503 53.505 53.050 -0.081 0.000 0.707 252 N CB -0.603 37.847 38.487 -0.062 0.000 0.937 252 N HN 0.077 nan 8.380 nan 0.000 0.545 253 K N -0.263 120.050 120.400 -0.145 0.000 2.395 253 K HA 0.523 4.839 4.320 -0.006 0.000 0.247 253 K C 0.404 176.951 176.600 -0.088 0.000 0.973 253 K CA -0.312 55.865 56.287 -0.183 0.000 0.828 253 K CB 1.203 33.459 32.500 -0.406 0.000 1.272 253 K HN 0.329 nan 8.250 nan 0.000 0.439 254 T N -2.228 112.290 114.554 -0.059 0.000 2.816 254 T HA 0.333 4.679 4.350 -0.006 0.000 0.282 254 T C 1.427 176.120 174.700 -0.013 0.000 0.993 254 T CA -0.035 62.049 62.100 -0.027 0.000 0.994 254 T CB 1.082 69.941 68.868 -0.015 0.000 1.025 254 T HN 0.488 nan 8.240 nan 0.000 0.529 255 A N 0.998 123.812 122.820 -0.010 0.000 1.908 255 A HA 0.146 4.462 4.320 -0.006 0.000 0.218 255 A C 2.686 180.269 177.584 -0.002 0.000 1.181 255 A CA 1.986 54.019 52.037 -0.008 0.000 0.627 255 A CB -1.641 17.345 19.000 -0.024 0.000 0.818 255 A HN 1.276 nan 8.150 nan 0.000 0.445 256 A N -0.667 122.149 122.820 -0.005 0.000 1.892 256 A HA -0.290 4.026 4.320 -0.006 0.000 0.218 256 A C 2.127 179.727 177.584 0.027 0.000 1.188 256 A CA 1.933 53.972 52.037 0.004 0.000 0.631 256 A CB -0.707 18.296 19.000 0.005 0.000 0.822 256 A HN 0.662 nan 8.150 nan 0.000 0.447 257 Q N -0.873 118.947 119.800 0.032 0.000 2.124 257 Q HA -0.131 4.206 4.340 -0.006 0.000 0.202 257 Q C 2.029 178.115 176.000 0.145 0.000 0.977 257 Q CA 1.300 57.143 55.803 0.066 0.000 0.850 257 Q CB -0.250 28.511 28.738 0.038 0.000 0.901 257 Q HN 0.635 nan 8.270 nan 0.000 0.429 258 I N 0.380 121.027 120.570 0.128 0.000 2.202 258 I HA -0.199 3.967 4.170 -0.006 0.000 0.242 258 I C 2.519 178.715 176.117 0.132 0.000 1.091 258 I CA 1.188 62.590 61.300 0.169 0.000 1.368 258 I CB -1.400 36.668 38.000 0.113 0.000 1.058 258 I HN 0.189 nan 8.210 nan 0.000 0.410 259 V N -0.876 119.089 119.914 0.085 0.000 2.515 259 V HA -0.176 3.940 4.120 -0.006 0.000 0.250 259 V C 2.335 178.524 176.094 0.158 0.000 1.058 259 V CA 1.278 63.645 62.300 0.113 0.000 1.064 259 V CB -0.908 30.946 31.823 0.052 0.000 0.675 259 V HN 0.282 nan 8.190 nan 0.000 0.461 260 L N -0.138 121.132 121.223 0.078 0.000 2.044 260 L HA -0.039 4.297 4.340 -0.006 0.000 0.205 260 L C 2.918 179.761 176.870 -0.045 0.000 1.075 260 L CA 1.946 56.797 54.840 0.018 0.000 0.747 260 L CB -0.612 41.429 42.059 -0.029 0.000 0.903 260 L HN 0.320 nan 8.230 nan 0.000 0.435 261 R N 0.337 120.795 120.500 -0.070 0.000 2.096 261 R HA -0.235 4.101 4.340 -0.006 0.000 0.235 261 R C 2.163 178.396 176.300 -0.111 0.000 1.127 261 R CA 1.537 57.512 56.100 -0.209 0.000 0.968 261 R CB -0.820 29.270 30.300 -0.351 0.000 0.861 261 R HN 0.264 nan 8.270 nan 0.000 0.440 262 F N 0.973 120.858 119.950 -0.110 0.000 2.069 262 F HA -0.214 4.309 4.527 -0.006 0.000 0.298 262 F C 1.735 177.495 175.800 -0.067 0.000 1.113 262 F CA 1.987 59.943 58.000 -0.072 0.000 1.214 262 F CB -0.582 38.404 39.000 -0.024 0.000 0.978 262 F HN 0.101 nan 8.300 nan 0.000 0.474 263 N N 1.077 119.641 118.700 -0.227 0.000 2.171 263 N HA -0.131 4.605 4.740 -0.006 0.000 0.184 263 N C 2.078 177.439 175.510 -0.248 0.000 1.021 263 N CA 1.840 54.694 53.050 -0.327 0.000 0.854 263 N CB -0.520 37.920 38.487 -0.078 0.000 0.994 263 N HN 0.636 nan 8.380 nan 0.000 0.426 264 I N -0.608 119.856 120.570 -0.177 0.000 2.394 264 I HA -0.171 3.995 4.170 -0.006 0.000 0.251 264 I C 2.212 178.231 176.117 -0.163 0.000 1.136 264 I CA 1.309 62.522 61.300 -0.145 0.000 1.425 264 I CB -0.429 37.482 38.000 -0.148 0.000 1.079 264 I HN 0.005 nan 8.210 nan 0.000 0.425 265 Q N 1.795 121.467 119.800 -0.214 0.000 2.291 265 Q HA -0.112 4.224 4.340 -0.006 0.000 0.205 265 Q C 1.840 177.723 176.000 -0.194 0.000 0.970 265 Q CA 1.175 56.861 55.803 -0.195 0.000 0.876 265 Q CB 0.067 28.683 28.738 -0.204 0.000 0.935 265 Q HN 0.675 nan 8.270 nan 0.000 0.455 266 R N -1.791 118.552 120.500 -0.262 0.000 2.359 266 R HA 0.302 4.638 4.340 -0.006 0.000 0.231 266 R C 0.915 177.115 176.300 -0.168 0.000 0.913 266 R CA 0.498 56.453 56.100 -0.242 0.000 1.075 266 R CB 0.298 30.375 30.300 -0.371 0.000 1.087 266 R HN 0.162 nan 8.270 nan 0.000 0.515 267 G N 0.469 109.189 108.800 -0.134 0.000 2.136 267 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.242 267 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.242 267 G C -0.125 174.731 174.900 -0.074 0.000 0.989 267 G CA -0.010 45.038 45.100 -0.087 0.000 0.682 267 G HN 0.163 nan 8.290 nan 0.000 0.522 268 V N 1.074 120.929 119.914 -0.097 0.000 2.394 268 V HA 0.520 4.637 4.120 -0.006 0.000 0.282 268 V C 1.007 177.085 176.094 -0.028 0.000 1.031 268 V CA -0.825 61.437 62.300 -0.063 0.000 0.881 268 V CB 1.799 33.567 31.823 -0.090 0.000 0.982 268 V HN 0.253 nan 8.190 nan 0.000 0.451 269 V N 6.196 126.118 119.914 0.014 0.000 2.637 269 V HA 0.247 4.363 4.120 -0.006 0.000 0.296 269 V C 0.178 176.313 176.094 0.068 0.000 1.046 269 V CA -0.073 62.260 62.300 0.054 0.000 1.066 269 V CB 1.420 33.294 31.823 0.085 0.000 0.968 269 V HN 0.747 nan 8.190 nan 0.000 0.483 270 V N 4.294 124.249 119.914 0.069 0.000 2.555 270 V HA 0.691 4.807 4.120 -0.006 0.000 0.302 270 V C -0.220 175.922 176.094 0.079 0.000 1.038 270 V CA -0.665 61.679 62.300 0.073 0.000 0.887 270 V CB 1.668 33.518 31.823 0.044 0.000 0.991 270 V HN 0.793 nan 8.190 nan 0.000 0.434 271 I N 1.176 121.800 120.570 0.090 0.000 2.954 271 I HA 0.524 4.690 4.170 -0.006 0.000 0.312 271 I C -2.519 173.655 176.117 0.095 0.000 1.391 271 I CA -1.868 59.470 61.300 0.063 0.000 0.906 271 I CB 1.216 39.237 38.000 0.035 0.000 2.079 271 I HN 0.415 nan 8.210 nan 0.000 0.618 272 P HA 0.014 nan 4.420 nan 0.000 0.268 272 P C -0.590 176.756 177.300 0.078 0.000 1.204 272 P CA 0.105 63.263 63.100 0.097 0.000 0.768 272 P CB 1.281 33.047 31.700 0.111 0.000 0.842 273 K N 2.288 122.700 120.400 0.020 0.000 2.156 273 K HA 0.468 4.784 4.320 -0.006 0.000 0.271 273 K C -0.984 175.581 176.600 -0.058 0.000 0.995 273 K CA -0.441 55.823 56.287 -0.038 0.000 0.890 273 K CB 0.846 33.269 32.500 -0.128 0.000 1.073 273 K HN 0.478 nan 8.250 nan 0.000 0.454 274 S N 4.314 119.998 115.700 -0.026 0.000 2.582 274 S HA 0.468 4.935 4.470 -0.006 0.000 0.287 274 S C -1.198 173.550 174.600 0.247 0.000 1.146 274 S CA -0.590 57.623 58.200 0.022 0.000 0.941 274 S CB 0.259 63.492 63.200 0.056 0.000 1.115 274 S HN 0.409 nan 8.310 nan 0.000 0.458 275 F N 2.954 122.871 119.950 -0.054 0.000 2.684 275 F HA 0.431 4.954 4.527 -0.006 0.000 0.298 275 F C 0.696 176.468 175.800 -0.046 0.000 1.120 275 F CA -0.891 57.072 58.000 -0.062 0.000 1.332 275 F CB -0.386 38.572 39.000 -0.069 0.000 0.986 275 F HN 0.570 nan 8.300 nan 0.000 0.524 276 N N 0.696 119.480 118.700 0.140 0.000 2.408 276 N HA 0.263 4.999 4.740 -0.006 0.000 0.280 276 N C 0.964 176.505 175.510 0.052 0.000 1.002 276 N CA -0.282 52.812 53.050 0.073 0.000 0.907 276 N CB 1.242 39.760 38.487 0.053 0.000 1.161 276 N HN 0.036 nan 8.380 nan 0.000 0.488 277 L N 3.594 124.836 121.223 0.032 0.000 1.978 277 L HA -0.173 4.164 4.340 -0.006 0.000 0.218 277 L C 1.510 178.406 176.870 0.042 0.000 1.075 277 L CA 2.069 56.924 54.840 0.025 0.000 0.767 277 L CB -0.603 41.464 42.059 0.014 0.000 0.890 277 L HN 0.691 nan 8.230 nan 0.000 0.434 278 E N -0.385 119.840 120.200 0.041 0.000 2.051 278 E HA -0.211 4.135 4.350 -0.006 0.000 0.192 278 E C 2.388 179.026 176.600 0.064 0.000 0.991 278 E CA 1.549 57.978 56.400 0.048 0.000 0.799 278 E CB -0.255 29.466 29.700 0.036 0.000 0.748 278 E HN 0.363 nan 8.360 nan 0.000 0.449 279 R N -0.023 120.513 120.500 0.060 0.000 2.096 279 R HA 0.005 4.341 4.340 -0.006 0.000 0.235 279 R C 2.269 178.636 176.300 0.111 0.000 1.127 279 R CA 0.897 57.040 56.100 0.071 0.000 0.968 279 R CB -0.313 30.018 30.300 0.052 0.000 0.861 279 R HN 0.200 nan 8.270 nan 0.000 0.440 280 I N 0.475 121.111 120.570 0.109 0.000 2.286 280 I HA -0.325 3.841 4.170 -0.006 0.000 0.248 280 I C 2.412 178.689 176.117 0.267 0.000 1.115 280 I CA 1.334 62.720 61.300 0.144 0.000 1.392 280 I CB -0.209 37.812 38.000 0.035 0.000 1.065 280 I HN 0.178 nan 8.210 nan 0.000 0.418 281 K N 1.076 121.592 120.400 0.194 0.000 2.062 281 K HA -0.232 4.084 4.320 -0.006 0.000 0.205 281 K C 2.120 178.852 176.600 0.221 0.000 1.051 281 K CA 1.497 57.915 56.287 0.218 0.000 0.941 281 K CB -0.068 32.516 32.500 0.139 0.000 0.719 281 K HN 0.271 nan 8.250 nan 0.000 0.440 282 E N 0.597 120.889 120.200 0.154 0.000 2.058 282 E HA -0.234 4.112 4.350 -0.006 0.000 0.194 282 E C 1.464 178.135 176.600 0.118 0.000 0.997 282 E CA 1.547 58.014 56.400 0.112 0.000 0.801 282 E CB -0.050 29.694 29.700 0.073 0.000 0.746 282 E HN 0.316 nan 8.360 nan 0.000 0.450 283 N N -0.160 118.635 118.700 0.158 0.000 2.364 283 N HA -0.156 4.580 4.740 -0.006 0.000 0.183 283 N C 1.283 176.853 175.510 0.100 0.000 1.022 283 N CA 0.774 53.908 53.050 0.141 0.000 0.883 283 N CB -0.326 38.285 38.487 0.206 0.000 0.965 283 N HN 0.256 nan 8.380 nan 0.000 0.438 284 F N 1.574 121.503 119.950 -0.035 0.000 2.743 284 F HA 0.129 4.652 4.527 -0.006 0.000 0.297 284 F C 0.550 176.260 175.800 -0.150 0.000 1.131 284 F CA 0.158 58.033 58.000 -0.208 0.000 1.426 284 F CB 0.222 39.094 39.000 -0.214 0.000 1.116 284 F HN -0.148 nan 8.300 nan 0.000 0.583 285 Q N 2.333 122.103 119.800 -0.049 0.000 3.184 285 Q HA 0.180 4.516 4.340 -0.006 0.000 0.288 285 Q C 0.599 176.519 176.000 -0.134 0.000 1.412 285 Q CA 0.310 56.072 55.803 -0.068 0.000 0.991 285 Q CB -0.805 27.960 28.738 0.045 0.000 1.688 285 Q HN 0.693 nan 8.270 nan 0.000 0.554 286 I N -4.479 115.799 120.570 -0.487 0.000 3.658 286 I HA 0.291 4.457 4.170 -0.006 0.000 0.328 286 I C -0.288 175.344 176.117 -0.809 0.000 1.567 286 I CA -0.249 60.747 61.300 -0.506 0.000 1.078 286 I CB 0.087 37.711 38.000 -0.626 0.000 1.267 286 I HN -0.096 nan 8.210 nan 0.000 0.495 287 F N 1.538 121.352 119.950 -0.225 0.000 2.706 287 F HA 0.183 4.706 4.527 -0.007 0.000 0.313 287 F C 1.525 177.255 175.800 -0.117 0.000 1.096 287 F CA -0.409 57.449 58.000 -0.236 0.000 1.219 287 F CB 0.209 39.042 39.000 -0.278 0.000 1.051 287 F HN 0.179 nan 8.300 nan 0.000 0.568 288 D N 0.362 120.841 120.400 0.132 0.000 2.342 288 D HA 0.078 4.714 4.640 -0.006 0.000 0.221 288 D C 0.128 176.569 176.300 0.235 0.000 1.101 288 D CA 0.197 54.293 54.000 0.160 0.000 0.837 288 D CB -0.427 40.463 40.800 0.150 0.000 0.938 288 D HN 0.247 nan 8.370 nan 0.000 0.508 289 F N -0.712 119.183 119.950 -0.092 0.000 2.817 289 F HA 0.641 5.164 4.527 -0.006 0.000 0.317 289 F C -1.580 174.088 175.800 -0.221 0.000 1.168 289 F CA -1.234 56.672 58.000 -0.157 0.000 0.911 289 F CB 0.932 39.791 39.000 -0.234 0.000 1.337 289 F HN -0.116 nan 8.300 nan 0.000 0.464 290 S N 0.823 116.229 115.700 -0.490 0.000 2.607 290 S HA 0.830 5.296 4.470 -0.006 0.000 0.273 290 S C -1.740 172.624 174.600 -0.394 0.000 1.148 290 S CA -1.012 56.864 58.200 -0.540 0.000 0.833 290 S CB 1.776 64.825 63.200 -0.253 0.000 1.130 290 S HN 0.919 nan 8.310 nan 0.000 0.470 291 L N 2.337 123.403 121.223 -0.262 0.000 2.322 291 L HA 0.550 4.886 4.340 -0.006 0.000 0.279 291 L C 1.055 177.939 176.870 0.023 0.000 1.036 291 L CA -0.722 54.081 54.840 -0.060 0.000 0.807 291 L CB 1.869 43.930 42.059 0.003 0.000 1.226 291 L HN 1.024 nan 8.230 nan 0.000 0.433 292 T N -2.174 112.446 114.554 0.109 0.000 2.726 292 T HA 0.043 4.389 4.350 -0.006 0.000 0.294 292 T C 0.917 175.655 174.700 0.065 0.000 1.013 292 T CA -0.435 61.718 62.100 0.088 0.000 0.996 292 T CB 1.049 69.984 68.868 0.111 0.000 1.016 292 T HN 0.592 nan 8.240 nan 0.000 0.529 293 E N 0.239 120.468 120.200 0.048 0.000 2.153 293 E HA -0.075 4.271 4.350 -0.006 0.000 0.194 293 E C 2.040 178.670 176.600 0.050 0.000 0.988 293 E CA 1.263 57.686 56.400 0.040 0.000 0.811 293 E CB -0.288 29.428 29.700 0.026 0.000 0.746 293 E HN 0.779 nan 8.360 nan 0.000 0.466 294 E N 0.140 120.372 120.200 0.054 0.000 2.072 294 E HA -0.119 4.227 4.350 -0.006 0.000 0.190 294 E C 1.881 178.519 176.600 0.064 0.000 0.982 294 E CA 1.151 57.581 56.400 0.051 0.000 0.803 294 E CB -0.075 29.652 29.700 0.045 0.000 0.755 294 E HN 0.338 nan 8.360 nan 0.000 0.453 295 E N -0.231 120.021 120.200 0.086 0.000 2.110 295 E HA -0.147 4.199 4.350 -0.006 0.000 0.193 295 E C 1.812 178.475 176.600 0.104 0.000 0.988 295 E CA 0.884 57.345 56.400 0.101 0.000 0.804 295 E CB -0.018 29.774 29.700 0.153 0.000 0.745 295 E HN 0.189 nan 8.360 nan 0.000 0.458 296 M N 0.549 120.224 119.600 0.125 0.000 2.159 296 M HA -0.133 4.344 4.480 -0.006 0.000 0.263 296 M C 1.896 178.299 176.300 0.172 0.000 1.063 296 M CA 1.477 56.898 55.300 0.201 0.000 1.110 296 M CB -0.493 32.197 32.600 0.151 0.000 1.374 296 M HN -0.002 nan 8.290 nan 0.000 0.411 297 K N -0.086 120.372 120.400 0.097 0.000 2.103 297 K HA -0.122 4.195 4.320 -0.006 0.000 0.204 297 K C 1.548 178.168 176.600 0.034 0.000 1.052 297 K CA 0.929 57.255 56.287 0.065 0.000 0.945 297 K CB -0.020 32.507 32.500 0.043 0.000 0.722 297 K HN 0.268 nan 8.250 nan 0.000 0.443 298 D N 1.150 121.566 120.400 0.026 0.000 2.097 298 D HA -0.146 4.490 4.640 -0.006 0.000 0.195 298 D C 1.902 178.177 176.300 -0.041 0.000 0.989 298 D CA 1.128 55.130 54.000 0.003 0.000 0.827 298 D CB -0.134 40.675 40.800 0.015 0.000 0.966 298 D HN 0.186 nan 8.370 nan 0.000 0.456 299 I N 1.079 121.593 120.570 -0.093 0.000 2.252 299 I HA -0.177 3.989 4.170 -0.006 0.000 0.245 299 I C 2.436 178.355 176.117 -0.330 0.000 1.102 299 I CA 0.850 61.977 61.300 -0.288 0.000 1.385 299 I CB -0.153 37.518 38.000 -0.547 0.000 1.064 299 I HN -0.061 nan 8.210 nan 0.000 0.414 300 E N 1.046 121.152 120.200 -0.156 0.000 2.118 300 E HA -0.218 4.128 4.350 -0.006 0.000 0.195 300 E C 2.229 178.814 176.600 -0.025 0.000 0.992 300 E CA 1.411 57.805 56.400 -0.011 0.000 0.804 300 E CB -0.063 29.709 29.700 0.121 0.000 0.741 300 E HN 0.488 nan 8.360 nan 0.000 0.458 301 A N 0.693 123.498 122.820 -0.025 0.000 2.216 301 A HA -0.068 4.248 4.320 -0.006 0.000 0.214 301 A C 2.023 179.597 177.584 -0.017 0.000 1.160 301 A CA 0.476 52.502 52.037 -0.018 0.000 0.725 301 A CB -0.405 18.589 19.000 -0.011 0.000 0.784 301 A HN 0.159 nan 8.150 nan 0.000 0.472 302 L N -0.470 120.745 121.223 -0.013 0.000 2.478 302 L HA -0.026 4.310 4.340 -0.006 0.000 0.223 302 L C 0.835 177.741 176.870 0.060 0.000 1.140 302 L CA -0.201 54.666 54.840 0.046 0.000 0.842 302 L CB -0.696 41.431 42.059 0.115 0.000 0.953 302 L HN 0.367 nan 8.230 nan 0.000 0.452 303 N N 1.484 120.197 118.700 0.022 0.000 2.365 303 N HA -0.102 4.634 4.740 -0.006 0.000 0.265 303 N C 0.694 176.180 175.510 -0.040 0.000 1.288 303 N CA 0.748 53.800 53.050 0.004 0.000 0.869 303 N CB 0.555 39.012 38.487 -0.050 0.000 1.071 303 N HN 0.109 nan 8.380 nan 0.000 0.480 304 K N 2.033 122.408 120.400 -0.041 0.000 2.354 304 K HA 0.158 4.474 4.320 -0.006 0.000 0.194 304 K C -0.251 176.338 176.600 -0.018 0.000 1.045 304 K CA -0.262 55.975 56.287 -0.084 0.000 1.026 304 K CB 0.216 32.600 32.500 -0.194 0.000 0.866 304 K HN 0.540 nan 8.250 nan 0.000 0.530 305 N N 0.896 119.617 118.700 0.035 0.000 2.754 305 N HA -0.137 4.599 4.740 -0.006 0.000 0.248 305 N C -1.452 174.231 175.510 0.289 0.000 1.093 305 N CA 0.623 53.734 53.050 0.101 0.000 0.699 305 N CB -1.131 37.350 38.487 -0.010 0.000 1.016 305 N HN -0.058 nan 8.380 nan 0.000 0.552 306 V N 0.983 121.059 119.914 0.269 0.000 2.483 306 V HA 0.357 4.473 4.120 -0.006 0.000 0.297 306 V C 0.582 176.538 176.094 -0.232 0.000 1.027 306 V CA -0.758 61.546 62.300 0.006 0.000 0.855 306 V CB 2.065 33.829 31.823 -0.099 0.000 0.995 306 V HN 0.081 nan 8.190 nan 0.000 0.424 307 R N 3.290 123.479 120.500 -0.518 0.000 2.410 307 R HA 0.448 4.785 4.340 -0.006 0.000 0.288 307 R C 0.243 176.354 176.300 -0.316 0.000 1.051 307 R CA -0.252 55.410 56.100 -0.730 0.000 1.021 307 R CB 1.020 30.788 30.300 -0.888 0.000 1.032 307 R HN 0.651 nan 8.270 nan 0.000 0.481 308 F N 0.449 120.350 119.950 -0.081 0.000 2.416 308 F HA 0.035 4.559 4.527 -0.006 0.000 0.296 308 F C 0.719 176.532 175.800 0.021 0.000 1.099 308 F CA 0.100 58.108 58.000 0.013 0.000 1.427 308 F CB 0.776 39.808 39.000 0.053 0.000 1.079 308 F HN 0.131 nan 8.300 nan 0.000 0.536 309 V N 0.965 120.979 119.914 0.166 0.000 2.284 309 V HA 0.139 4.255 4.120 -0.006 0.000 0.274 309 V C 0.102 176.256 176.094 0.100 0.000 1.023 309 V CA -0.425 61.988 62.300 0.188 0.000 0.808 309 V CB 0.870 32.869 31.823 0.294 0.000 1.035 309 V HN 0.220 nan 8.190 nan 0.000 0.445 310 E N 3.804 124.096 120.200 0.155 0.000 2.415 310 E HA 0.245 4.591 4.350 -0.006 0.000 0.197 310 E C 0.636 177.515 176.600 0.466 0.000 1.007 310 E CA -0.045 56.491 56.400 0.226 0.000 0.890 310 E CB 0.334 30.123 29.700 0.148 0.000 0.891 310 E HN 0.627 nan 8.360 nan 0.000 0.496 311 L N 1.307 122.740 121.223 0.350 0.000 3.781 311 L HA -0.271 4.065 4.340 -0.006 0.000 0.426 311 L C 1.020 177.973 176.870 0.138 0.000 1.197 311 L CA -0.203 54.788 54.840 0.251 0.000 0.907 311 L CB -1.717 40.644 42.059 0.502 0.000 1.812 311 L HN 0.292 nan 8.230 nan 0.000 0.956 312 L N -0.379 120.878 121.223 0.058 0.000 2.263 312 L HA -0.228 4.108 4.340 -0.006 0.000 0.216 312 L C 2.663 179.447 176.870 -0.144 0.000 1.111 312 L CA 1.778 56.598 54.840 -0.033 0.000 0.773 312 L CB -0.418 41.632 42.059 -0.015 0.000 0.906 312 L HN 0.686 nan 8.230 nan 0.000 0.439 313 M N -2.032 117.391 119.600 -0.295 0.000 2.549 313 M HA -0.154 4.322 4.480 -0.006 0.000 0.260 313 M C 0.776 176.875 176.300 -0.335 0.000 1.076 313 M CA 1.542 56.635 55.300 -0.345 0.000 1.090 313 M CB -0.682 31.598 32.600 -0.533 0.000 1.418 313 M HN 0.280 nan 8.290 nan 0.000 0.486 314 W N 2.538 123.760 121.300 -0.129 0.000 2.771 314 W HA 0.322 4.979 4.660 -0.006 0.000 0.412 314 W C 1.617 178.039 176.519 -0.162 0.000 0.965 314 W CA -0.491 56.804 57.345 -0.084 0.000 2.045 314 W CB -0.874 28.593 29.460 0.012 0.000 1.176 314 W HN 0.477 nan 8.180 nan 0.000 0.634 315 R N 1.054 121.393 120.500 -0.268 0.000 2.200 315 R HA -0.133 4.203 4.340 -0.006 0.000 0.234 315 R C 0.671 176.847 176.300 -0.206 0.000 1.127 315 R CA 1.952 57.571 56.100 -0.802 0.000 0.989 315 R CB -0.648 29.340 30.300 -0.520 0.000 0.869 315 R HN 0.038 nan 8.270 nan 0.000 0.459 316 D N -0.322 120.114 120.400 0.059 0.000 2.340 316 D HA -0.064 4.572 4.640 -0.006 0.000 0.217 316 D C -0.038 176.373 176.300 0.185 0.000 1.081 316 D CA -0.206 53.890 54.000 0.159 0.000 0.842 316 D CB -0.307 40.601 40.800 0.179 0.000 0.934 316 D HN 0.247 nan 8.370 nan 0.000 0.511 317 H N 2.043 121.127 119.070 0.024 0.000 2.722 317 H HA 0.093 4.646 4.556 -0.006 0.000 0.328 317 H C -1.545 173.746 175.328 -0.061 0.000 1.067 317 H CA -1.322 54.586 56.048 -0.233 0.000 1.447 317 H CB 1.877 31.325 29.762 -0.523 0.000 1.469 317 H HN -0.241 nan 8.280 nan 0.000 0.544 318 P HA -0.166 nan 4.420 nan 0.000 0.217 318 P C 0.462 177.847 177.300 0.141 0.000 1.148 318 P CA 1.340 64.459 63.100 0.031 0.000 0.834 318 P CB 0.409 32.059 31.700 -0.084 0.000 0.783 319 E N -2.304 118.080 120.200 0.307 0.000 2.437 319 E HA 0.056 4.402 4.350 -0.006 0.000 0.195 319 E C -0.149 176.390 176.600 -0.102 0.000 1.029 319 E CA -0.709 55.708 56.400 0.028 0.000 0.948 319 E CB -0.681 28.957 29.700 -0.102 0.000 1.082 319 E HN 0.334 nan 8.360 nan 0.000 0.456 320 Y N 3.679 123.913 120.300 -0.110 0.000 2.805 320 Y HA -0.027 4.519 4.550 -0.007 0.000 0.331 320 Y C -1.236 174.465 175.900 -0.332 0.000 1.241 320 Y CA -1.289 56.660 58.100 -0.251 0.000 1.546 320 Y CB 0.850 39.191 38.460 -0.198 0.000 1.248 320 Y HN -0.007 nan 8.280 nan 0.000 0.559 321 P HA -0.088 nan 4.420 nan 0.000 0.227 321 P C 0.366 177.273 177.300 -0.656 0.000 1.161 321 P CA 1.064 63.676 63.100 -0.814 0.000 0.788 321 P CB 0.131 31.317 31.700 -0.857 0.000 0.822 322 F N -1.007 118.376 119.950 -0.945 0.000 2.664 322 F HA 0.187 4.710 4.527 -0.006 0.000 0.301 322 F C 2.150 177.882 175.800 -0.112 0.000 1.126 322 F CA -0.405 57.307 58.000 -0.480 0.000 1.373 322 F CB -1.226 37.520 39.000 -0.423 0.000 1.042 322 F HN 0.008 nan 8.300 nan 0.000 0.535 323 H N -0.484 118.705 119.070 0.198 0.000 2.384 323 H HA 0.037 4.589 4.556 -0.006 0.000 0.300 323 H C 0.422 175.834 175.328 0.140 0.000 1.057 323 H CA 0.728 56.922 56.048 0.243 0.000 1.370 323 H CB -0.043 29.856 29.762 0.228 0.000 1.417 323 H HN 0.089 nan 8.280 nan 0.000 0.527 324 D N 0.934 121.452 120.400 0.197 0.000 2.382 324 D HA -0.059 4.577 4.640 -0.006 0.000 0.240 324 D C 1.473 177.847 176.300 0.124 0.000 1.146 324 D CA 0.045 54.103 54.000 0.097 0.000 0.897 324 D CB 1.228 42.016 40.800 -0.020 0.000 1.197 324 D HN 0.320 nan 8.370 nan 0.000 0.432 325 E N 0.642 120.911 120.200 0.115 0.000 2.130 325 E HA -0.216 4.130 4.350 -0.006 0.000 0.196 325 E C -0.211 176.562 176.600 0.289 0.000 0.998 325 E CA 1.434 57.950 56.400 0.193 0.000 0.806 325 E CB 0.169 30.003 29.700 0.224 0.000 0.738 325 E HN 0.572 nan 8.360 nan 0.000 0.459 326 Y N 0.000 120.315 120.300 0.025 0.000 2.660 326 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 326 Y CA 0.000 58.111 58.100 0.018 0.000 1.940 326 Y CB 0.000 38.452 38.460 -0.014 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758