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 3dop_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 0.000 176.295 176.300 -0.009 0.000 2.045 2 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 3 L N 2.640 123.873 121.223 0.017 0.000 2.331 3 L HA 0.406 3.625 4.340 -1.869 0.000 0.278 3 L C 0.511 177.357 176.870 -0.041 0.000 1.106 3 L CA -0.029 54.828 54.840 0.029 0.000 0.824 3 L CB 1.512 43.677 42.059 0.176 0.000 1.142 3 L HN 0.157 nan 8.230 nan 0.000 0.443 4 S N 1.495 117.023 115.700 -0.287 0.000 2.667 4 S HA 0.640 3.988 4.470 -1.869 0.000 0.292 4 S C 0.606 174.696 174.600 -0.851 0.000 1.126 4 S CA -0.224 57.740 58.200 -0.392 0.000 0.881 4 S CB 1.797 64.906 63.200 -0.152 0.000 1.132 4 S HN 0.598 nan 8.310 nan 0.000 0.492 5 A N 1.000 123.447 122.820 -0.622 0.000 1.940 5 A HA 0.190 3.389 4.320 -1.869 0.000 0.219 5 A C 2.162 179.764 177.584 0.030 0.000 1.176 5 A CA 1.920 53.704 52.037 -0.421 0.000 0.631 5 A CB -1.479 17.557 19.000 0.060 0.000 0.814 5 A HN 1.478 nan 8.150 nan 0.000 0.446 6 A N -1.927 120.887 122.820 -0.010 0.000 2.123 6 A HA 0.373 3.571 4.320 -1.869 0.000 0.214 6 A C 1.175 178.722 177.584 -0.062 0.000 1.152 6 A CA 1.177 53.226 52.037 0.020 0.000 0.728 6 A CB -0.148 18.857 19.000 0.009 0.000 0.814 6 A HN 0.736 nan 8.150 nan 0.000 0.464 7 S N 0.474 116.101 115.700 -0.121 0.000 2.511 7 S HA 0.400 3.749 4.470 -1.869 0.000 0.233 7 S C -0.577 173.895 174.600 -0.213 0.000 1.104 7 S CA -0.609 57.473 58.200 -0.196 0.000 1.129 7 S CB 0.033 63.165 63.200 -0.114 0.000 1.159 7 S HN 0.550 nan 8.310 nan 0.000 0.451 8 H N 2.593 121.545 119.070 -0.196 0.000 2.767 8 H HA 0.422 3.850 4.556 -1.879 0.000 0.235 8 H C -0.262 175.033 175.328 -0.055 0.000 1.256 8 H CA -0.666 55.283 56.048 -0.165 0.000 0.957 8 H CB -0.260 29.331 29.762 -0.285 0.000 2.117 8 H HN 0.362 nan 8.280 nan 0.000 0.602 9 R N 1.884 122.287 120.500 -0.162 0.000 2.308 9 R HA 0.465 3.684 4.340 -1.869 0.000 0.305 9 R C 0.320 176.589 176.300 -0.052 0.000 1.053 9 R CA -0.504 55.532 56.100 -0.108 0.000 0.957 9 R CB 1.584 31.813 30.300 -0.119 0.000 1.022 9 R HN 0.412 nan 8.270 nan 0.000 0.461 10 I N 0.213 120.756 120.570 -0.044 0.000 2.493 10 I HA 0.568 3.617 4.170 -1.869 0.000 0.298 10 I C -2.336 173.763 176.117 -0.031 0.000 0.998 10 I CA -3.154 58.128 61.300 -0.029 0.000 1.137 10 I CB 2.040 40.030 38.000 -0.017 0.000 1.310 10 I HN 0.390 nan 8.210 nan 0.000 0.445 11 P HA 0.168 nan 4.420 nan 0.000 0.266 11 P C -1.009 176.294 177.300 0.004 0.000 1.195 11 P CA 0.127 63.225 63.100 -0.004 0.000 0.768 11 P CB 1.153 32.852 31.700 -0.003 0.000 0.838 12 L N 1.962 123.198 121.223 0.022 0.000 2.330 12 L HA 0.233 3.452 4.340 -1.869 0.000 0.271 12 L C 1.937 178.831 176.870 0.040 0.000 1.013 12 L CA -0.562 54.301 54.840 0.039 0.000 0.816 12 L CB 1.543 43.644 42.059 0.071 0.000 1.287 12 L HN 0.361 nan 8.230 nan 0.000 0.435 13 S N -1.222 114.504 115.700 0.044 0.000 2.500 13 S HA -0.150 3.198 4.470 -1.869 0.000 0.239 13 S C 0.848 175.479 174.600 0.052 0.000 0.989 13 S CA 1.031 59.257 58.200 0.042 0.000 0.951 13 S CB -0.474 62.751 63.200 0.043 0.000 0.759 13 S HN 0.817 nan 8.310 nan 0.000 0.523 14 D N -0.175 120.262 120.400 0.062 0.000 2.342 14 D HA 0.321 3.839 4.640 -1.869 0.000 0.221 14 D C 1.334 177.662 176.300 0.046 0.000 1.101 14 D CA 0.384 54.423 54.000 0.064 0.000 0.837 14 D CB -0.430 40.414 40.800 0.072 0.000 0.938 14 D HN 0.495 nan 8.370 nan 0.000 0.508 15 G N -0.283 108.540 108.800 0.039 0.000 2.195 15 G HA2 -0.277 2.561 3.960 -1.869 0.000 0.246 15 G HA3 -0.277 2.561 3.960 -1.869 0.000 0.246 15 G C 0.342 175.261 174.900 0.032 0.000 0.984 15 G CA -0.084 45.033 45.100 0.029 0.000 0.633 15 G HN 0.406 nan 8.290 nan 0.000 0.525 16 N N 0.493 119.221 118.700 0.048 0.000 2.418 16 N HA 0.691 4.309 4.740 -1.869 0.000 0.283 16 N C 0.371 175.923 175.510 0.069 0.000 1.267 16 N CA 0.647 53.739 53.050 0.069 0.000 0.975 16 N CB 1.336 39.885 38.487 0.103 0.000 1.167 16 N HN 0.799 nan 8.380 nan 0.000 0.581 17 S N -0.926 114.828 115.700 0.091 0.000 2.588 17 S HA 0.678 4.027 4.470 -1.869 0.000 0.275 17 S C -0.752 173.831 174.600 -0.029 0.000 1.130 17 S CA -0.887 57.330 58.200 0.028 0.000 0.855 17 S CB 1.634 64.836 63.200 0.003 0.000 1.116 17 S HN 0.523 nan 8.310 nan 0.000 0.472 18 I N 1.243 121.691 120.570 -0.203 0.000 2.534 18 I HA 0.501 3.549 4.170 -1.869 0.000 0.288 18 I C -3.001 172.897 176.117 -0.365 0.000 1.077 18 I CA -2.772 58.155 61.300 -0.623 0.000 1.051 18 I CB 2.500 40.051 38.000 -0.747 0.000 1.234 18 I HN 0.434 nan 8.210 nan 0.000 0.425 19 P HA 0.126 nan 4.420 nan 0.000 0.263 19 P C 0.717 178.140 177.300 0.206 0.000 1.195 19 P CA 0.313 63.430 63.100 0.028 0.000 0.762 19 P CB 0.674 32.473 31.700 0.166 0.000 0.799 20 I N 3.655 124.391 120.570 0.276 0.000 2.700 20 I HA -0.086 2.963 4.170 -1.869 0.000 0.261 20 I C 0.852 177.083 176.117 0.189 0.000 1.219 20 I CA 0.947 62.368 61.300 0.202 0.000 1.463 20 I CB 0.117 38.219 38.000 0.171 0.000 1.092 20 I HN 0.304 nan 8.210 nan 0.000 0.452 21 I N -0.271 120.457 120.570 0.263 0.000 2.608 21 I HA 0.622 3.670 4.170 -1.869 0.000 0.295 21 I C -0.214 176.030 176.117 0.211 0.000 1.049 21 I CA -0.517 60.871 61.300 0.146 0.000 1.063 21 I CB 1.745 39.746 38.000 0.001 0.000 1.248 21 I HN -0.075 nan 8.210 nan 0.000 0.424 22 G N 5.844 114.688 108.800 0.074 0.000 2.695 22 G HA2 0.524 3.363 3.960 -1.869 0.000 0.290 22 G HA3 0.524 3.363 3.960 -1.869 0.000 0.290 22 G C -2.216 172.817 174.900 0.222 0.000 1.410 22 G CA -0.749 44.340 45.100 -0.018 0.000 0.844 22 G HN 0.558 nan 8.290 nan 0.000 0.478 23 L N 1.591 122.940 121.223 0.211 0.000 2.264 23 L HA 0.706 3.925 4.340 -1.869 0.000 0.289 23 L C 0.845 177.794 176.870 0.131 0.000 1.044 23 L CA -0.190 54.705 54.840 0.091 0.000 0.807 23 L CB 0.787 42.762 42.059 -0.140 0.000 1.192 23 L HN 0.671 nan 8.230 nan 0.000 0.425 24 G N 2.095 110.978 108.800 0.138 0.000 2.467 24 G HA2 0.408 3.246 3.960 -1.869 0.000 0.257 24 G HA3 0.408 3.246 3.960 -1.869 0.000 0.257 24 G C 0.412 175.430 174.900 0.196 0.000 1.227 24 G CA 0.278 45.483 45.100 0.174 0.000 0.835 24 G HN 0.789 nan 8.290 nan 0.000 0.556 25 T N -1.728 112.994 114.554 0.279 0.000 3.170 25 T HA 0.160 3.389 4.350 -1.869 0.000 0.288 25 T C 0.005 174.804 174.700 0.165 0.000 0.992 25 T CA -0.420 61.883 62.100 0.339 0.000 0.909 25 T CB -0.319 68.815 68.868 0.443 0.000 1.133 25 T HN 0.403 nan 8.240 nan 0.000 0.530 26 Y N 2.363 122.521 120.300 -0.236 0.000 2.359 26 Y HA 0.575 4.001 4.550 -1.873 0.000 0.330 26 Y C -0.091 175.551 175.900 -0.429 0.000 1.143 26 Y CA -0.535 57.172 58.100 -0.656 0.000 1.318 26 Y CB 0.884 38.695 38.460 -1.081 0.000 1.234 26 Y HN 0.227 nan 8.280 nan 0.000 0.522 27 S N 5.013 119.846 115.700 -1.444 0.000 2.566 27 S HA 0.163 3.511 4.470 -1.869 0.000 0.273 27 S C -1.408 172.652 174.600 -0.900 0.000 1.157 27 S CA -0.926 56.685 58.200 -0.982 0.000 0.938 27 S CB 0.713 63.591 63.200 -0.536 0.000 1.087 27 S HN 0.820 nan 8.310 nan 0.000 0.474 28 E N 4.549 124.417 120.200 -0.553 0.000 2.752 28 E HA 0.016 3.244 4.350 -1.869 0.000 0.241 28 E C -1.651 174.868 176.600 -0.134 0.000 1.016 28 E CA -1.159 55.113 56.400 -0.213 0.000 0.952 28 E CB 0.566 30.252 29.700 -0.023 0.000 0.921 28 E HN 0.301 nan 8.360 nan 0.000 0.515 29 P HA -0.279 nan 4.420 nan 0.000 0.215 29 P C 0.822 178.123 177.300 0.002 0.000 1.163 29 P CA 2.165 65.252 63.100 -0.021 0.000 0.894 29 P CB 0.078 31.791 31.700 0.021 0.000 0.791 30 K N -0.444 119.966 120.400 0.017 0.000 2.211 30 K HA -0.020 3.178 4.320 -1.869 0.000 0.203 30 K C 1.220 177.829 176.600 0.015 0.000 1.050 30 K CA 1.755 58.055 56.287 0.022 0.000 0.945 30 K CB -0.568 31.952 32.500 0.033 0.000 0.732 30 K HN 0.136 nan 8.250 nan 0.000 0.451 31 S N -0.006 115.698 115.700 0.007 0.000 2.562 31 S HA 0.195 3.543 4.470 -1.869 0.000 0.246 31 S C -0.577 174.025 174.600 0.003 0.000 1.056 31 S CA -0.846 57.358 58.200 0.005 0.000 1.042 31 S CB 0.432 63.635 63.200 0.005 0.000 0.822 31 S HN 0.121 nan 8.310 nan 0.000 0.465 32 T N 3.901 118.461 114.554 0.009 0.000 2.890 32 T HA 0.519 3.748 4.350 -1.869 0.000 0.295 32 T C -2.924 171.797 174.700 0.035 0.000 0.993 32 T CA -1.044 61.077 62.100 0.036 0.000 0.979 32 T CB 1.551 70.448 68.868 0.047 0.000 0.967 32 T HN 0.103 nan 8.240 nan 0.000 0.441 33 P HA 0.179 nan 4.420 nan 0.000 0.267 33 P C -0.159 177.139 177.300 -0.002 0.000 1.200 33 P CA -0.526 62.581 63.100 0.012 0.000 0.772 33 P CB 0.532 32.235 31.700 0.005 0.000 0.855 34 K N 1.666 122.064 120.400 -0.004 0.000 2.382 34 K HA 0.284 3.483 4.320 -1.869 0.000 0.275 34 K C 1.510 178.083 176.600 -0.044 0.000 1.009 34 K CA 0.815 57.096 56.287 -0.009 0.000 0.970 34 K CB -0.183 32.326 32.500 0.014 0.000 0.934 34 K HN 0.835 nan 8.250 nan 0.000 0.479 35 G N 1.022 109.773 108.800 -0.081 0.000 2.199 35 G HA2 -0.371 2.468 3.960 -1.869 0.000 0.254 35 G HA3 -0.371 2.468 3.960 -1.869 0.000 0.254 35 G C 1.082 175.868 174.900 -0.190 0.000 0.982 35 G CA 0.753 45.782 45.100 -0.119 0.000 0.632 35 G HN 0.649 nan 8.290 nan 0.000 0.529 36 A N -0.321 122.371 122.820 -0.213 0.000 1.898 36 A HA 0.101 3.300 4.320 -1.869 0.000 0.216 36 A C 2.710 179.828 177.584 -0.776 0.000 1.181 36 A CA 2.574 54.405 52.037 -0.342 0.000 0.620 36 A CB -1.123 17.775 19.000 -0.169 0.000 0.819 36 A HN 1.533 nan 8.150 nan 0.000 0.442 37 C N -0.679 118.139 119.300 -0.803 0.000 2.446 37 C HA 0.139 3.478 4.460 -1.869 0.000 0.277 37 C C 3.134 177.812 174.990 -0.520 0.000 1.275 37 C CA 1.179 59.627 59.018 -0.950 0.000 1.727 37 C CB -1.308 26.209 27.740 -0.372 0.000 2.010 37 C HN 0.668 nan 8.230 nan 0.000 0.486 38 A N -0.069 122.542 122.820 -0.349 0.000 1.877 38 A HA -0.134 3.064 4.320 -1.869 0.000 0.216 38 A C 2.318 179.772 177.584 -0.217 0.000 1.186 38 A CA 2.659 54.555 52.037 -0.236 0.000 0.620 38 A CB -1.423 17.469 19.000 -0.181 0.000 0.822 38 A HN 0.622 nan 8.150 nan 0.000 0.443 39 T N 0.170 114.582 114.554 -0.236 0.000 2.684 39 T HA -0.121 3.107 4.350 -1.869 0.000 0.267 39 T C 2.274 176.857 174.700 -0.196 0.000 1.036 39 T CA 1.801 63.790 62.100 -0.185 0.000 1.148 39 T CB -0.341 68.427 68.868 -0.166 0.000 0.863 39 T HN 0.505 nan 8.240 nan 0.000 0.436 40 S N 0.827 116.348 115.700 -0.299 0.000 2.368 40 S HA -0.071 3.277 4.470 -1.869 0.000 0.225 40 S C 2.328 176.816 174.600 -0.186 0.000 1.030 40 S CA 0.769 58.823 58.200 -0.242 0.000 0.999 40 S CB -0.509 62.484 63.200 -0.345 0.000 0.844 40 S HN 0.268 nan 8.310 nan 0.000 0.459 41 V N 2.112 121.914 119.914 -0.188 0.000 2.343 41 V HA -0.195 2.803 4.120 -1.869 0.000 0.247 41 V C 2.304 178.339 176.094 -0.098 0.000 1.051 41 V CA 1.612 63.843 62.300 -0.116 0.000 1.036 41 V CB -0.537 31.236 31.823 -0.083 0.000 0.654 41 V HN 0.434 nan 8.190 nan 0.000 0.451 42 K N -0.390 119.948 120.400 -0.103 0.000 2.057 42 K HA -0.119 3.080 4.320 -1.869 0.000 0.207 42 K C 2.076 178.637 176.600 -0.066 0.000 1.049 42 K CA 1.352 57.595 56.287 -0.073 0.000 0.931 42 K CB -0.357 32.099 32.500 -0.073 0.000 0.714 42 K HN 0.340 nan 8.250 nan 0.000 0.440 43 V N 1.399 121.263 119.914 -0.082 0.000 2.358 43 V HA -0.241 2.758 4.120 -1.869 0.000 0.246 43 V C 2.363 178.413 176.094 -0.072 0.000 1.047 43 V CA 1.946 64.208 62.300 -0.064 0.000 1.035 43 V CB -0.644 31.143 31.823 -0.060 0.000 0.658 43 V HN 0.342 nan 8.190 nan 0.000 0.452 44 A N 0.165 122.895 122.820 -0.150 0.000 1.865 44 A HA -0.217 2.981 4.320 -1.869 0.000 0.217 44 A C 2.187 179.758 177.584 -0.022 0.000 1.191 44 A CA 2.150 54.029 52.037 -0.264 0.000 0.623 44 A CB -0.599 18.056 19.000 -0.574 0.000 0.826 44 A HN 0.497 nan 8.150 nan 0.000 0.444 45 I N -0.179 120.381 120.570 -0.016 0.000 2.226 45 I HA -0.245 2.803 4.170 -1.869 0.000 0.245 45 I C 1.806 177.924 176.117 0.002 0.000 1.100 45 I CA 1.526 62.844 61.300 0.030 0.000 1.374 45 I CB -0.517 37.498 38.000 0.025 0.000 1.057 45 I HN 0.282 nan 8.210 nan 0.000 0.413 46 D N 0.399 120.791 120.400 -0.013 0.000 2.144 46 D HA -0.133 3.385 4.640 -1.869 0.000 0.199 46 D C 2.182 178.465 176.300 -0.029 0.000 0.984 46 D CA 1.478 55.471 54.000 -0.013 0.000 0.834 46 D CB -0.268 40.526 40.800 -0.011 0.000 0.955 46 D HN 0.288 nan 8.370 nan 0.000 0.465 47 T N -1.067 113.459 114.554 -0.046 0.000 2.867 47 T HA 0.106 3.334 4.350 -1.869 0.000 0.268 47 T C 1.592 176.070 174.700 -0.370 0.000 1.057 47 T CA 1.520 63.554 62.100 -0.109 0.000 1.136 47 T CB 0.182 69.034 68.868 -0.026 0.000 0.874 47 T HN 0.376 nan 8.240 nan 0.000 0.466 48 G N -0.729 107.831 108.800 -0.399 0.000 2.559 48 G HA2 -0.097 2.741 3.960 -1.869 0.000 0.202 48 G HA3 -0.097 2.741 3.960 -1.869 0.000 0.202 48 G C -0.185 174.497 174.900 -0.364 0.000 0.992 48 G CA -0.810 43.999 45.100 -0.484 0.000 0.764 48 G HN 0.400 nan 8.290 nan 0.000 0.525 49 Y N 1.185 121.224 120.300 -0.435 0.000 2.497 49 Y HA 0.537 3.955 4.550 -1.885 0.000 0.334 49 Y C 1.643 177.626 175.900 0.139 0.000 1.199 49 Y CA 0.150 58.264 58.100 0.023 0.000 1.425 49 Y CB 0.697 39.188 38.460 0.050 0.000 1.291 49 Y HN -0.035 nan 8.280 nan 0.000 0.562 50 R N 1.229 121.980 120.500 0.419 0.000 2.572 50 R HA 0.093 3.311 4.340 -1.869 0.000 0.370 50 R C -0.862 175.683 176.300 0.409 0.000 1.005 50 R CA -0.131 56.157 56.100 0.314 0.000 1.146 50 R CB 0.021 30.441 30.300 0.200 0.000 1.390 50 R HN 0.805 nan 8.270 nan 0.000 0.553 51 H N 0.160 119.443 119.070 0.356 0.000 2.689 51 H HA 0.452 4.064 4.556 -1.572 0.000 0.346 51 H C -1.028 174.527 175.328 0.378 0.000 1.037 51 H CA -0.677 55.597 56.048 0.376 0.000 1.234 51 H CB 1.379 31.295 29.762 0.257 0.000 1.572 51 H HN -0.174 nan 8.280 nan 0.000 0.524 52 I N 4.319 125.323 120.570 0.722 0.000 2.466 52 I HA 0.121 3.170 4.170 -1.869 0.000 0.289 52 I C -0.639 175.762 176.117 0.475 0.000 1.026 52 I CA -0.503 61.090 61.300 0.489 0.000 1.078 52 I CB 1.555 39.832 38.000 0.462 0.000 1.249 52 I HN 0.740 nan 8.210 nan 0.000 0.429 53 D N 4.049 124.635 120.400 0.311 0.000 2.256 53 D HA 0.707 4.225 4.640 -1.869 0.000 0.240 53 D C -0.005 176.462 176.300 0.278 0.000 1.062 53 D CA -0.076 54.061 54.000 0.227 0.000 0.832 53 D CB 1.693 42.631 40.800 0.230 0.000 1.135 53 D HN 0.781 nan 8.370 nan 0.000 0.484 54 G N 1.371 110.256 108.800 0.143 0.000 2.827 54 G HA2 0.829 3.667 3.960 -1.869 0.000 0.296 54 G HA3 0.829 3.667 3.960 -1.869 0.000 0.296 54 G C -1.595 173.187 174.900 -0.197 0.000 1.362 54 G CA -0.483 44.753 45.100 0.228 0.000 0.809 54 G HN 0.784 nan 8.290 nan 0.000 0.522 55 A N -1.958 120.590 122.820 -0.452 0.000 2.582 55 A HA 0.528 3.727 4.320 -1.869 0.000 0.297 55 A C -0.157 177.292 177.584 -0.225 0.000 1.059 55 A CA -0.305 51.429 52.037 -0.505 0.000 0.705 55 A CB 0.530 18.867 19.000 -1.106 0.000 1.279 55 A HN 1.452 nan 8.150 nan 0.000 0.404 56 Y N 2.769 123.025 120.300 -0.073 0.000 2.193 56 Y HA -0.235 3.192 4.550 -1.873 0.000 0.285 56 Y C 1.931 177.832 175.900 0.003 0.000 1.166 56 Y CA 2.804 60.912 58.100 0.013 0.000 1.181 56 Y CB -0.123 38.369 38.460 0.054 0.000 0.976 56 Y HN 0.685 nan 8.280 nan 0.000 0.520 57 I N -3.046 117.460 120.570 -0.107 0.000 3.176 57 I HA -0.196 2.852 4.170 -1.869 0.000 0.275 57 I C 1.043 177.190 176.117 0.050 0.000 1.298 57 I CA 0.864 62.066 61.300 -0.164 0.000 1.445 57 I CB -0.771 37.038 38.000 -0.319 0.000 1.075 57 I HN 0.040 nan 8.210 nan 0.000 0.482 58 Y N 1.865 122.143 120.300 -0.037 0.000 2.561 58 Y HA 0.047 3.473 4.550 -1.873 0.000 0.291 58 Y C 1.485 177.383 175.900 -0.003 0.000 1.141 58 Y CA -0.193 57.964 58.100 0.094 0.000 1.303 58 Y CB -0.787 37.777 38.460 0.173 0.000 1.015 58 Y HN 0.474 nan 8.280 nan 0.000 0.547 59 Q N -0.355 119.462 119.800 0.028 0.000 2.416 59 Q HA -0.267 2.951 4.340 -1.869 0.000 0.235 59 Q C -0.072 175.978 176.000 0.084 0.000 0.773 59 Q CA 0.942 56.722 55.803 -0.038 0.000 1.286 59 Q CB -1.931 26.804 28.738 -0.004 0.000 1.556 59 Q HN 0.651 nan 8.270 nan 0.000 0.650 60 N N -1.327 117.416 118.700 0.072 0.000 2.240 60 N HA 0.118 3.737 4.740 -1.869 0.000 0.240 60 N C 0.561 175.997 175.510 -0.123 0.000 1.277 60 N CA 0.063 53.068 53.050 -0.075 0.000 0.873 60 N CB 0.293 38.762 38.487 -0.029 0.000 1.222 60 N HN 0.224 nan 8.380 nan 0.000 0.507 61 E N 0.588 120.812 120.200 0.039 0.000 2.265 61 E HA -0.225 3.003 4.350 -1.869 0.000 0.196 61 E C 1.326 177.922 176.600 -0.005 0.000 0.996 61 E CA 1.159 57.589 56.400 0.050 0.000 0.832 61 E CB -0.037 29.760 29.700 0.161 0.000 0.756 61 E HN 0.609 nan 8.360 nan 0.000 0.491 62 H N -0.582 118.485 119.070 -0.005 0.000 2.428 62 H HA 0.018 3.453 4.556 -1.868 0.000 0.296 62 H C 1.436 176.736 175.328 -0.047 0.000 1.062 62 H CA 1.001 57.035 56.048 -0.023 0.000 1.350 62 H CB -0.209 29.549 29.762 -0.006 0.000 1.403 62 H HN 0.252 nan 8.280 nan 0.000 0.533 63 E N 0.819 120.651 120.200 -0.614 0.000 2.107 63 E HA -0.054 3.175 4.350 -1.869 0.000 0.191 63 E C 2.500 178.965 176.600 -0.224 0.000 0.982 63 E CA 0.916 57.081 56.400 -0.393 0.000 0.809 63 E CB 0.256 29.694 29.700 -0.437 0.000 0.756 63 E HN 0.219 nan 8.360 nan 0.000 0.459 64 V N 0.853 120.651 119.914 -0.192 0.000 2.295 64 V HA -0.212 2.786 4.120 -1.869 0.000 0.246 64 V C 2.369 178.352 176.094 -0.184 0.000 1.049 64 V CA 2.082 64.292 62.300 -0.150 0.000 1.024 64 V CB -0.929 30.816 31.823 -0.130 0.000 0.648 64 V HN 0.399 nan 8.190 nan 0.000 0.447 65 G N -0.933 107.748 108.800 -0.199 0.000 2.422 65 G HA2 -0.290 2.548 3.960 -1.869 0.000 0.218 65 G HA3 -0.290 2.548 3.960 -1.869 0.000 0.218 65 G C 1.538 176.368 174.900 -0.116 0.000 1.146 65 G CA 0.909 45.902 45.100 -0.178 0.000 0.769 65 G HN 0.570 nan 8.290 nan 0.000 0.547 66 E N 0.548 120.691 120.200 -0.095 0.000 2.085 66 E HA -0.100 3.129 4.350 -1.869 0.000 0.194 66 E C 2.720 179.274 176.600 -0.076 0.000 0.994 66 E CA 1.089 57.447 56.400 -0.071 0.000 0.801 66 E CB -0.214 29.448 29.700 -0.063 0.000 0.743 66 E HN 0.351 nan 8.360 nan 0.000 0.453 67 A N 1.114 123.879 122.820 -0.093 0.000 1.872 67 A HA -0.100 3.098 4.320 -1.869 0.000 0.214 67 A C 2.189 179.735 177.584 -0.063 0.000 1.187 67 A CA 1.078 53.066 52.037 -0.081 0.000 0.614 67 A CB -0.552 18.392 19.000 -0.095 0.000 0.826 67 A HN 0.303 nan 8.150 nan 0.000 0.442 68 I N -0.794 119.732 120.570 -0.072 0.000 2.179 68 I HA -0.284 2.764 4.170 -1.869 0.000 0.242 68 I C 2.801 178.886 176.117 -0.053 0.000 1.088 68 I CA 1.451 62.717 61.300 -0.057 0.000 1.357 68 I CB -0.360 37.588 38.000 -0.086 0.000 1.051 68 I HN 0.300 nan 8.210 nan 0.000 0.409 69 R N 0.390 120.850 120.500 -0.065 0.000 2.096 69 R HA -0.216 3.003 4.340 -1.869 0.000 0.235 69 R C 2.237 178.515 176.300 -0.037 0.000 1.127 69 R CA 1.594 57.663 56.100 -0.052 0.000 0.968 69 R CB -0.303 29.965 30.300 -0.055 0.000 0.861 69 R HN 0.446 nan 8.270 nan 0.000 0.440 70 E N 0.824 121.001 120.200 -0.038 0.000 2.072 70 E HA -0.179 3.049 4.350 -1.869 0.000 0.191 70 E C 1.522 178.108 176.600 -0.023 0.000 0.985 70 E CA 1.034 57.416 56.400 -0.030 0.000 0.801 70 E CB 0.252 29.932 29.700 -0.035 0.000 0.750 70 E HN -0.000 nan 8.360 nan 0.000 0.452 71 K N 0.430 120.816 120.400 -0.023 0.000 2.148 71 K HA -0.072 3.126 4.320 -1.869 0.000 0.204 71 K C 2.103 178.699 176.600 -0.006 0.000 1.050 71 K CA 0.812 57.092 56.287 -0.012 0.000 0.942 71 K CB -0.180 32.316 32.500 -0.008 0.000 0.724 71 K HN 0.350 nan 8.250 nan 0.000 0.446 72 I N 0.556 121.120 120.570 -0.011 0.000 2.333 72 I HA -0.193 2.856 4.170 -1.869 0.000 0.246 72 I C 2.336 178.449 176.117 -0.006 0.000 1.106 72 I CA 0.796 62.093 61.300 -0.006 0.000 1.411 72 I CB -0.318 37.675 38.000 -0.012 0.000 1.082 72 I HN 0.001 nan 8.210 nan 0.000 0.420 73 A N 1.493 124.306 122.820 -0.012 0.000 1.908 73 A HA -0.256 2.942 4.320 -1.869 0.000 0.218 73 A C 2.098 179.678 177.584 -0.007 0.000 1.181 73 A CA 2.158 54.189 52.037 -0.010 0.000 0.627 73 A CB -0.771 18.221 19.000 -0.014 0.000 0.818 73 A HN 0.663 nan 8.150 nan 0.000 0.445 74 E N -1.638 118.558 120.200 -0.007 0.000 2.502 74 E HA 0.324 3.553 4.350 -1.869 0.000 0.194 74 E C 1.018 177.618 176.600 -0.001 0.000 1.062 74 E CA 0.490 56.887 56.400 -0.004 0.000 0.867 74 E CB -0.385 29.312 29.700 -0.006 0.000 0.888 74 E HN 0.884 nan 8.360 nan 0.000 0.510 75 G N 2.042 110.843 108.800 0.001 0.000 2.132 75 G HA2 -0.350 2.488 3.960 -1.869 0.000 0.234 75 G HA3 -0.350 2.488 3.960 -1.869 0.000 0.234 75 G C 0.947 175.852 174.900 0.008 0.000 0.989 75 G CA 0.451 45.554 45.100 0.005 0.000 0.676 75 G HN 0.254 nan 8.290 nan 0.000 0.522 76 K N 0.393 120.797 120.400 0.007 0.000 2.148 76 K HA 0.284 3.482 4.320 -1.869 0.000 0.204 76 K C 1.181 177.791 176.600 0.018 0.000 1.050 76 K CA 2.013 58.306 56.287 0.011 0.000 0.942 76 K CB -0.045 32.460 32.500 0.008 0.000 0.724 76 K HN 1.431 nan 8.250 nan 0.000 0.446 77 V N -2.671 117.254 119.914 0.019 0.000 3.178 77 V HA 0.564 3.563 4.120 -1.869 0.000 0.302 77 V C -0.932 175.177 176.094 0.025 0.000 1.262 77 V CA -1.376 60.940 62.300 0.027 0.000 1.030 77 V CB 1.844 33.691 31.823 0.039 0.000 1.074 77 V HN -0.003 nan 8.190 nan 0.000 0.438 78 R N 0.314 120.833 120.500 0.031 0.000 2.596 78 R HA 0.579 3.798 4.340 -1.869 0.000 0.267 78 R C 1.060 177.385 176.300 0.040 0.000 1.026 78 R CA -0.806 55.313 56.100 0.032 0.000 1.087 78 R CB 0.978 31.299 30.300 0.035 0.000 1.132 78 R HN 0.851 nan 8.270 nan 0.000 0.531 79 R N 1.908 122.433 120.500 0.040 0.000 2.103 79 R HA -0.207 3.011 4.340 -1.869 0.000 0.242 79 R C 1.581 177.932 176.300 0.084 0.000 1.142 79 R CA 2.412 58.535 56.100 0.040 0.000 0.960 79 R CB -0.319 30.011 30.300 0.050 0.000 0.858 79 R HN 0.827 nan 8.270 nan 0.000 0.439 80 E N -0.580 119.685 120.200 0.108 0.000 2.265 80 E HA -0.196 3.032 4.350 -1.869 0.000 0.196 80 E C 0.593 177.259 176.600 0.110 0.000 0.996 80 E CA 1.464 57.940 56.400 0.126 0.000 0.832 80 E CB -0.239 29.515 29.700 0.090 0.000 0.756 80 E HN 0.421 nan 8.360 nan 0.000 0.491 81 D N 0.567 121.020 120.400 0.087 0.000 2.347 81 D HA 0.041 3.560 4.640 -1.869 0.000 0.213 81 D C 0.503 176.876 176.300 0.121 0.000 0.985 81 D CA 0.405 54.457 54.000 0.086 0.000 0.879 81 D CB 0.365 41.202 40.800 0.062 0.000 0.919 81 D HN 0.210 nan 8.370 nan 0.000 0.526 82 I N 0.809 121.454 120.570 0.126 0.000 2.392 82 I HA 0.221 3.269 4.170 -1.869 0.000 0.295 82 I C -0.394 175.848 176.117 0.208 0.000 0.985 82 I CA -0.783 60.614 61.300 0.162 0.000 1.221 82 I CB 1.093 39.154 38.000 0.102 0.000 1.366 82 I HN -0.230 nan 8.210 nan 0.000 0.467 83 F N 7.995 128.012 119.950 0.110 0.000 2.403 83 F HA 0.378 4.787 4.527 -0.197 0.000 0.355 83 F C -1.082 174.795 175.800 0.129 0.000 1.119 83 F CA -0.710 57.326 58.000 0.059 0.000 1.007 83 F CB 0.811 39.774 39.000 -0.062 0.000 1.194 83 F HN 0.341 nan 8.300 nan 0.000 0.443 84 Y N 6.486 126.666 120.300 -0.199 0.000 2.352 84 Y HA 0.534 3.966 4.550 -1.862 0.000 0.339 84 Y C -1.116 174.700 175.900 -0.140 0.000 0.992 84 Y CA -1.442 56.634 58.100 -0.041 0.000 1.100 84 Y CB 1.193 39.613 38.460 -0.067 0.000 1.192 84 Y HN 0.740 nan 8.280 nan 0.000 0.458 85 C N 6.356 125.136 119.300 -0.867 0.000 2.298 85 C HA 0.923 4.261 4.460 -1.869 0.000 0.323 85 C C 0.445 174.956 174.990 -0.798 0.000 1.284 85 C CA 0.094 58.779 59.018 -0.555 0.000 1.577 85 C CB -0.877 26.850 27.740 -0.022 0.000 2.249 85 C HN 1.097 nan 8.230 nan 0.000 0.497 86 G N 4.392 113.017 108.800 -0.291 0.000 2.597 86 G HA2 0.720 3.558 3.960 -1.869 0.000 0.317 86 G HA3 0.720 3.558 3.960 -1.869 0.000 0.317 86 G C -1.553 173.386 174.900 0.064 0.000 1.230 86 G CA -0.536 44.596 45.100 0.053 0.000 0.996 86 G HN 0.817 nan 8.290 nan 0.000 0.490 87 K N -0.330 120.085 120.400 0.024 0.000 2.464 87 K HA 0.378 3.577 4.320 -1.869 0.000 0.253 87 K C -1.675 174.816 176.600 -0.182 0.000 0.933 87 K CA -0.891 55.279 56.287 -0.194 0.000 0.801 87 K CB 2.908 35.355 32.500 -0.088 0.000 1.271 87 K HN 0.288 nan 8.250 nan 0.000 0.430 88 L N 3.549 124.548 121.223 -0.374 0.000 2.268 88 L HA 0.273 3.492 4.340 -1.869 0.000 0.289 88 L C -0.328 176.624 176.870 0.136 0.000 1.064 88 L CA -0.207 54.560 54.840 -0.122 0.000 0.824 88 L CB 0.238 42.137 42.059 -0.267 0.000 1.202 88 L HN 0.644 nan 8.230 nan 0.000 0.433 89 W N 4.939 126.227 121.300 -0.020 0.000 2.112 89 W HA 0.181 3.717 4.660 -1.874 0.000 0.349 89 W C 0.990 177.360 176.519 -0.249 0.000 1.289 89 W CA -0.160 57.127 57.345 -0.096 0.000 1.256 89 W CB 1.188 30.597 29.460 -0.085 0.000 1.148 89 W HN 0.792 nan 8.180 nan 0.000 0.590 90 A N 1.685 123.340 122.820 -1.942 0.000 1.997 90 A HA -0.287 2.911 4.320 -1.869 0.000 0.221 90 A C 1.781 178.579 177.584 -1.309 0.000 1.172 90 A CA 2.612 53.346 52.037 -2.171 0.000 0.645 90 A CB -1.352 15.850 19.000 -2.995 0.000 0.813 90 A HN 0.708 nan 8.150 nan 0.000 0.454 91 T N -3.403 110.694 114.554 -0.762 0.000 3.169 91 T HA 0.119 3.347 4.350 -1.869 0.000 0.250 91 T C 0.569 175.200 174.700 -0.115 0.000 1.111 91 T CA 0.544 62.518 62.100 -0.210 0.000 1.010 91 T CB -0.381 68.546 68.868 0.099 0.000 0.984 91 T HN 0.498 nan 8.240 nan 0.000 0.537 92 N N 0.548 119.166 118.700 -0.138 0.000 2.365 92 N HA 0.143 3.761 4.740 -1.869 0.000 0.257 92 N C 0.139 175.713 175.510 0.107 0.000 1.287 92 N CA -0.188 52.873 53.050 0.018 0.000 0.882 92 N CB 0.359 38.902 38.487 0.092 0.000 1.250 92 N HN 0.585 nan 8.380 nan 0.000 0.507 93 H N -0.333 118.636 119.070 -0.168 0.000 2.551 93 H HA 0.133 3.567 4.556 -1.870 0.000 0.266 93 H C 0.587 175.839 175.328 -0.126 0.000 0.964 93 H CA -0.100 55.858 56.048 -0.149 0.000 1.180 93 H CB 0.970 30.617 29.762 -0.192 0.000 1.408 93 H HN -0.077 nan 8.280 nan 0.000 0.563 94 V N 3.204 123.093 119.914 -0.042 0.000 2.557 94 V HA -0.092 2.907 4.120 -1.869 0.000 0.301 94 V C -1.220 174.873 176.094 -0.002 0.000 1.026 94 V CA -0.503 61.767 62.300 -0.050 0.000 1.137 94 V CB 1.196 32.984 31.823 -0.059 0.000 0.917 94 V HN 0.188 nan 8.190 nan 0.000 0.484 95 P HA -0.194 nan 4.420 nan 0.000 0.217 95 P C 1.293 178.596 177.300 0.005 0.000 1.158 95 P CA 1.263 64.369 63.100 0.009 0.000 0.887 95 P CB 0.225 31.936 31.700 0.018 0.000 0.792 96 E N -1.730 118.475 120.200 0.008 0.000 2.333 96 E HA -0.089 3.139 4.350 -1.869 0.000 0.198 96 E C 1.798 178.400 176.600 0.003 0.000 1.007 96 E CA 1.071 57.474 56.400 0.005 0.000 0.845 96 E CB -0.754 28.952 29.700 0.011 0.000 0.766 96 E HN 0.359 nan 8.360 nan 0.000 0.507 97 M N -0.783 118.820 119.600 0.006 0.000 2.492 97 M HA 0.028 3.386 4.480 -1.869 0.000 0.255 97 M C 1.623 177.934 176.300 0.019 0.000 1.139 97 M CA 0.109 55.414 55.300 0.009 0.000 1.096 97 M CB 0.497 33.103 32.600 0.011 0.000 1.360 97 M HN -0.017 nan 8.290 nan 0.000 0.480 98 V N 0.899 120.827 119.914 0.022 0.000 2.233 98 V HA -0.318 2.680 4.120 -1.869 0.000 0.247 98 V C 2.395 178.510 176.094 0.035 0.000 1.050 98 V CA 2.262 64.589 62.300 0.045 0.000 1.010 98 V CB -0.777 31.058 31.823 0.019 0.000 0.637 98 V HN 0.501 nan 8.190 nan 0.000 0.444 99 R N 0.454 120.949 120.500 -0.008 0.000 2.073 99 R HA -0.135 3.084 4.340 -1.869 0.000 0.234 99 R C -0.074 176.194 176.300 -0.053 0.000 1.134 99 R CA 1.875 57.950 56.100 -0.042 0.000 0.952 99 R CB -1.289 28.983 30.300 -0.047 0.000 0.850 99 R HN 0.422 nan 8.270 nan 0.000 0.433 100 P HA -0.059 nan 4.420 nan 0.000 0.220 100 P C 0.684 177.947 177.300 -0.061 0.000 1.148 100 P CA 1.461 64.533 63.100 -0.047 0.000 0.803 100 P CB 0.066 31.747 31.700 -0.031 0.000 0.782 101 T N -0.390 114.146 114.554 -0.031 0.000 2.812 101 T HA -0.090 3.139 4.350 -1.869 0.000 0.264 101 T C 1.613 176.283 174.700 -0.051 0.000 1.042 101 T CA 0.776 62.862 62.100 -0.024 0.000 1.140 101 T CB -0.789 68.122 68.868 0.072 0.000 0.870 101 T HN 0.010 nan 8.240 nan 0.000 0.445 102 L N 1.653 122.821 121.223 -0.093 0.000 2.056 102 L HA 0.008 3.227 4.340 -1.869 0.000 0.207 102 L C 2.208 178.929 176.870 -0.248 0.000 1.078 102 L CA 1.802 56.433 54.840 -0.348 0.000 0.749 102 L CB -0.714 41.016 42.059 -0.548 0.000 0.901 102 L HN 0.230 nan 8.230 nan 0.000 0.433 103 E N -0.554 119.544 120.200 -0.169 0.000 2.118 103 E HA -0.270 2.958 4.350 -1.869 0.000 0.195 103 E C 2.245 178.770 176.600 -0.124 0.000 0.992 103 E CA 1.084 57.405 56.400 -0.131 0.000 0.804 103 E CB -0.303 29.339 29.700 -0.096 0.000 0.741 103 E HN 0.438 nan 8.360 nan 0.000 0.458 104 R N 0.767 121.180 120.500 -0.145 0.000 2.081 104 R HA -0.132 3.087 4.340 -1.869 0.000 0.235 104 R C 2.006 178.210 176.300 -0.160 0.000 1.131 104 R CA 1.727 57.722 56.100 -0.176 0.000 0.960 104 R CB -0.404 29.726 30.300 -0.284 0.000 0.856 104 R HN 0.076 nan 8.270 nan 0.000 0.436 105 T N 1.688 116.153 114.554 -0.149 0.000 2.821 105 T HA -0.033 3.195 4.350 -1.869 0.000 0.267 105 T C 1.826 176.494 174.700 -0.053 0.000 1.046 105 T CA 1.192 63.264 62.100 -0.045 0.000 1.139 105 T CB -0.052 68.829 68.868 0.023 0.000 0.871 105 T HN 0.198 nan 8.240 nan 0.000 0.454 106 L N 0.248 121.412 121.223 -0.098 0.000 2.141 106 L HA -0.030 3.188 4.340 -1.869 0.000 0.209 106 L C 2.818 179.643 176.870 -0.075 0.000 1.094 106 L CA 1.236 56.018 54.840 -0.097 0.000 0.763 106 L CB -0.423 41.574 42.059 -0.103 0.000 0.908 106 L HN 0.153 nan 8.230 nan 0.000 0.437 107 R N -0.682 119.779 120.500 -0.064 0.000 2.090 107 R HA -0.075 3.143 4.340 -1.869 0.000 0.228 107 R C 2.260 178.547 176.300 -0.022 0.000 1.110 107 R CA 0.894 56.967 56.100 -0.045 0.000 0.973 107 R CB -0.296 29.976 30.300 -0.047 0.000 0.869 107 R HN 0.171 nan 8.270 nan 0.000 0.440 108 V N 1.485 121.400 119.914 0.000 0.000 2.358 108 V HA -0.197 2.801 4.120 -1.869 0.000 0.246 108 V C 2.214 178.321 176.094 0.021 0.000 1.047 108 V CA 1.582 63.917 62.300 0.059 0.000 1.035 108 V CB -0.312 31.612 31.823 0.169 0.000 0.658 108 V HN 0.267 nan 8.190 nan 0.000 0.452 109 L N -1.081 120.117 121.223 -0.042 0.000 2.217 109 L HA -0.047 3.172 4.340 -1.869 0.000 0.211 109 L C 1.166 177.976 176.870 -0.100 0.000 1.107 109 L CA 0.754 55.522 54.840 -0.120 0.000 0.783 109 L CB -0.416 41.511 42.059 -0.221 0.000 0.919 109 L HN 0.411 nan 8.230 nan 0.000 0.442 110 Q N 0.205 119.960 119.800 -0.074 0.000 2.470 110 Q HA -0.154 3.064 4.340 -1.869 0.000 0.290 110 Q C -0.887 175.064 176.000 -0.082 0.000 1.353 110 Q CA 0.291 56.056 55.803 -0.062 0.000 0.787 110 Q CB -1.549 27.161 28.738 -0.046 0.000 1.158 110 Q HN 0.414 nan 8.270 nan 0.000 0.426 111 L N -1.000 120.160 121.223 -0.105 0.000 2.333 111 L HA 0.385 3.604 4.340 -1.869 0.000 0.263 111 L C 0.835 177.648 176.870 -0.095 0.000 1.014 111 L CA -0.998 53.763 54.840 -0.132 0.000 0.820 111 L CB 1.357 43.282 42.059 -0.224 0.000 1.352 111 L HN -0.033 nan 8.230 nan 0.000 0.421 112 D N 0.098 120.469 120.400 -0.048 0.000 2.277 112 D HA 0.004 3.523 4.640 -1.869 0.000 0.208 112 D C -0.597 175.787 176.300 0.140 0.000 0.962 112 D CA 1.403 55.440 54.000 0.062 0.000 0.865 112 D CB 0.265 41.159 40.800 0.156 0.000 0.939 112 D HN 0.413 nan 8.370 nan 0.000 0.510 113 Y N -2.109 118.145 120.300 -0.077 0.000 2.702 113 Y HA 0.433 3.853 4.550 -1.883 0.000 0.336 113 Y C -1.142 174.713 175.900 -0.076 0.000 1.203 113 Y CA -1.784 56.259 58.100 -0.094 0.000 1.072 113 Y CB 0.706 39.110 38.460 -0.095 0.000 1.327 113 Y HN -0.235 nan 8.280 nan 0.000 0.456 114 V N -1.362 118.521 119.914 -0.051 0.000 2.769 114 V HA 0.552 3.551 4.120 -1.869 0.000 0.312 114 V C -0.392 175.686 176.094 -0.027 0.000 1.058 114 V CA -0.408 61.841 62.300 -0.085 0.000 0.952 114 V CB 1.908 33.747 31.823 0.027 0.000 1.019 114 V HN 0.926 nan 8.190 nan 0.000 0.445 115 D N 1.471 121.730 120.400 -0.236 0.000 2.194 115 D HA 0.179 3.698 4.640 -1.869 0.000 0.204 115 D C 0.070 176.110 176.300 -0.432 0.000 0.964 115 D CA 1.216 54.968 54.000 -0.413 0.000 0.846 115 D CB 0.207 40.374 40.800 -1.056 0.000 0.962 115 D HN 0.447 nan 8.370 nan 0.000 0.490 116 L N -0.252 120.740 121.223 -0.384 0.000 2.470 116 L HA 0.419 3.638 4.340 -1.869 0.000 0.268 116 L C -2.172 174.716 176.870 0.029 0.000 0.964 116 L CA -1.104 53.661 54.840 -0.124 0.000 0.839 116 L CB 1.679 43.727 42.059 -0.019 0.000 1.276 116 L HN -0.159 nan 8.230 nan 0.000 0.403 117 Y N 5.908 126.154 120.300 -0.091 0.000 2.361 117 Y HA 0.757 4.180 4.550 -1.878 0.000 0.337 117 Y C -0.642 175.232 175.900 -0.043 0.000 0.965 117 Y CA -1.286 56.769 58.100 -0.075 0.000 1.091 117 Y CB 1.439 39.847 38.460 -0.088 0.000 1.182 117 Y HN 0.606 nan 8.280 nan 0.000 0.450 118 I N 3.582 123.965 120.570 -0.312 0.000 2.828 118 I HA 0.579 3.627 4.170 -1.869 0.000 0.302 118 I C -1.016 174.923 176.117 -0.297 0.000 1.101 118 I CA -1.235 59.935 61.300 -0.216 0.000 1.031 118 I CB 2.505 40.463 38.000 -0.070 0.000 1.231 118 I HN 0.452 nan 8.210 nan 0.000 0.427 119 I N 3.351 123.817 120.570 -0.175 0.000 2.505 119 I HA 0.021 3.069 4.170 -1.869 0.000 0.287 119 I C 1.385 177.508 176.117 0.009 0.000 1.104 119 I CA 0.395 61.627 61.300 -0.114 0.000 1.387 119 I CB 0.779 38.756 38.000 -0.039 0.000 1.404 119 I HN 0.848 nan 8.210 nan 0.000 0.528 120 E N 5.635 125.866 120.200 0.052 0.000 2.085 120 E HA -0.148 3.080 4.350 -1.869 0.000 0.194 120 E C 0.092 176.792 176.600 0.167 0.000 0.994 120 E CA 1.050 57.533 56.400 0.139 0.000 0.801 120 E CB 0.402 30.267 29.700 0.275 0.000 0.743 120 E HN 0.563 nan 8.360 nan 0.000 0.453 121 V N -4.440 115.525 119.914 0.085 0.000 3.120 121 V HA 0.311 3.310 4.120 -1.869 0.000 0.303 121 V C -2.409 173.662 176.094 -0.039 0.000 1.238 121 V CA -1.458 60.826 62.300 -0.027 0.000 1.008 121 V CB 1.817 33.452 31.823 -0.313 0.000 1.064 121 V HN -0.147 nan 8.190 nan 0.000 0.434 122 P HA 0.070 nan 4.420 nan 0.000 0.237 122 P C 0.403 177.472 177.300 -0.386 0.000 1.178 122 P CA 0.541 63.360 63.100 -0.468 0.000 0.766 122 P CB 0.216 31.321 31.700 -0.991 0.000 0.876 123 M N 0.352 119.593 119.600 -0.598 0.000 2.216 123 M HA 0.428 3.787 4.480 -1.869 0.000 0.356 123 M C 0.338 176.089 176.300 -0.915 0.000 1.205 123 M CA -0.522 54.203 55.300 -0.958 0.000 1.122 123 M CB 1.369 33.099 32.600 -1.451 0.000 1.571 123 M HN -0.166 nan 8.290 nan 0.000 0.464 124 A N 4.307 126.863 122.820 -0.441 0.000 2.292 124 A HA 0.806 4.004 4.320 -1.869 0.000 0.319 124 A C -0.993 176.653 177.584 0.104 0.000 1.206 124 A CA -0.555 51.275 52.037 -0.344 0.000 0.835 124 A CB 0.470 19.471 19.000 0.001 0.000 1.164 124 A HN 0.835 nan 8.150 nan 0.000 0.505 125 F N 0.658 120.409 119.950 -0.332 0.000 2.557 125 F HA 0.409 3.816 4.527 -1.866 0.000 0.336 125 F C 0.842 176.669 175.800 0.044 0.000 1.058 125 F CA -1.242 56.720 58.000 -0.064 0.000 0.988 125 F CB 1.553 40.470 39.000 -0.139 0.000 1.275 125 F HN 0.548 nan 8.300 nan 0.000 0.488 126 K N 2.750 123.358 120.400 0.348 0.000 2.453 126 K HA 0.088 3.287 4.320 -1.869 0.000 0.280 126 K C -2.526 174.184 176.600 0.182 0.000 1.045 126 K CA -1.188 55.254 56.287 0.258 0.000 1.059 126 K CB 0.302 32.918 32.500 0.194 0.000 0.901 126 K HN 0.064 nan 8.250 nan 0.000 0.475 127 P HA 0.084 nan 4.420 nan 0.000 0.267 127 P C -0.237 177.119 177.300 0.094 0.000 1.205 127 P CA 0.060 63.206 63.100 0.076 0.000 0.765 127 P CB 1.244 32.972 31.700 0.047 0.000 0.828 128 G N 2.304 111.158 108.800 0.090 0.000 2.360 128 G HA2 0.036 2.875 3.960 -1.869 0.000 0.276 128 G HA3 0.036 2.875 3.960 -1.869 0.000 0.276 128 G C -0.359 174.595 174.900 0.091 0.000 1.256 128 G CA -0.400 44.751 45.100 0.086 0.000 0.890 128 G HN 0.266 nan 8.290 nan 0.000 0.486 129 D N 0.079 120.529 120.400 0.084 0.000 2.144 129 D HA 0.135 3.653 4.640 -1.869 0.000 0.207 129 D C 1.040 177.397 176.300 0.095 0.000 0.970 129 D CA 0.985 55.035 54.000 0.084 0.000 0.853 129 D CB 0.021 40.860 40.800 0.066 0.000 1.007 129 D HN 0.364 nan 8.370 nan 0.000 0.469 130 E N 0.950 121.208 120.200 0.096 0.000 2.376 130 E HA 0.010 3.239 4.350 -1.869 0.000 0.266 130 E C 1.159 177.838 176.600 0.132 0.000 1.009 130 E CA -0.045 56.415 56.400 0.101 0.000 0.902 130 E CB 0.463 30.230 29.700 0.111 0.000 0.972 130 E HN 0.291 nan 8.360 nan 0.000 0.439 131 I N 1.341 121.926 120.570 0.025 0.000 3.428 131 I HA 0.095 3.143 4.170 -1.869 0.000 0.286 131 I C -0.203 176.020 176.117 0.176 0.000 1.287 131 I CA 0.270 61.576 61.300 0.010 0.000 1.396 131 I CB -0.076 37.625 38.000 -0.499 0.000 1.062 131 I HN 0.326 nan 8.210 nan 0.000 0.471 132 Y N 2.344 122.944 120.300 0.500 0.000 2.748 132 Y HA 0.518 3.946 4.550 -1.870 0.000 0.359 132 Y C -2.557 173.478 175.900 0.224 0.000 1.030 132 Y CA -2.603 55.865 58.100 0.614 0.000 1.169 132 Y CB 0.599 39.399 38.460 0.567 0.000 1.127 132 Y HN -0.052 nan 8.280 nan 0.000 0.644 133 P HA 0.206 nan 4.420 nan 0.000 0.267 133 P C -0.477 176.788 177.300 -0.059 0.000 1.205 133 P CA 0.169 63.349 63.100 0.133 0.000 0.765 133 P CB 0.680 32.491 31.700 0.185 0.000 0.828 134 R N 1.576 121.992 120.500 -0.141 0.000 2.604 134 R HA 0.215 3.433 4.340 -1.869 0.000 0.261 134 R C -0.690 175.520 176.300 -0.149 0.000 1.080 134 R CA -0.810 55.140 56.100 -0.250 0.000 0.917 134 R CB 1.450 31.441 30.300 -0.515 0.000 1.252 134 R HN 0.459 nan 8.270 nan 0.000 0.456 135 D N 0.837 121.159 120.400 -0.128 0.000 2.414 135 D HA -0.047 3.471 4.640 -1.869 0.000 0.259 135 D C 1.038 177.286 176.300 -0.086 0.000 1.269 135 D CA -0.445 53.505 54.000 -0.084 0.000 1.028 135 D CB 0.550 41.309 40.800 -0.068 0.000 1.093 135 D HN 0.526 nan 8.370 nan 0.000 0.545 136 E N 0.007 120.171 120.200 -0.059 0.000 2.333 136 E HA -0.224 3.004 4.350 -1.869 0.000 0.198 136 E C 0.261 176.828 176.600 -0.055 0.000 1.007 136 E CA 0.879 57.248 56.400 -0.051 0.000 0.845 136 E CB -0.644 29.036 29.700 -0.034 0.000 0.766 136 E HN 0.459 nan 8.360 nan 0.000 0.507 137 N N 0.602 119.265 118.700 -0.062 0.000 2.336 137 N HA 0.087 3.706 4.740 -1.869 0.000 0.189 137 N C 1.092 176.557 175.510 -0.074 0.000 1.113 137 N CA 0.831 53.848 53.050 -0.056 0.000 0.858 137 N CB 0.941 39.401 38.487 -0.045 0.000 0.970 137 N HN 0.446 nan 8.380 nan 0.000 0.471 138 G N 1.367 110.097 108.800 -0.117 0.000 2.179 138 G HA2 -0.328 2.510 3.960 -1.869 0.000 0.260 138 G HA3 -0.328 2.510 3.960 -1.869 0.000 0.260 138 G C 0.176 174.941 174.900 -0.225 0.000 0.977 138 G CA 0.178 45.170 45.100 -0.180 0.000 0.641 138 G HN 0.435 nan 8.290 nan 0.000 0.533 139 K N 0.456 120.767 120.400 -0.148 0.000 2.412 139 K HA 0.248 3.447 4.320 -1.869 0.000 0.284 139 K C 0.189 176.683 176.600 -0.176 0.000 1.046 139 K CA -0.763 55.458 56.287 -0.111 0.000 0.999 139 K CB 0.050 32.495 32.500 -0.092 0.000 0.941 139 K HN 0.208 nan 8.250 nan 0.000 0.474 140 W N 4.997 126.177 121.300 -0.201 0.000 2.264 140 W HA 0.047 3.586 4.660 -1.869 0.000 0.331 140 W C 0.048 176.296 176.519 -0.452 0.000 1.364 140 W CA -0.253 56.940 57.345 -0.253 0.000 1.253 140 W CB 0.256 29.631 29.460 -0.141 0.000 1.215 140 W HN 0.371 nan 8.180 nan 0.000 0.561 141 L N 6.000 127.199 121.223 -0.040 0.000 2.312 141 L HA 0.262 3.480 4.340 -1.869 0.000 0.287 141 L C -0.024 176.942 176.870 0.160 0.000 1.091 141 L CA -0.543 54.289 54.840 -0.014 0.000 0.846 141 L CB -0.573 41.506 42.059 0.033 0.000 1.219 141 L HN 0.426 nan 8.230 nan 0.000 0.439 142 Y N 1.784 122.116 120.300 0.054 0.000 2.334 142 Y HA 0.358 3.787 4.550 -1.868 0.000 0.325 142 Y C 0.463 176.457 175.900 0.156 0.000 1.308 142 Y CA -0.978 57.193 58.100 0.118 0.000 1.389 142 Y CB 1.452 39.918 38.460 0.009 0.000 1.328 142 Y HN 0.453 nan 8.280 nan 0.000 0.532 143 H N 1.649 120.900 119.070 0.302 0.000 2.851 143 H HA 0.202 3.637 4.556 -1.868 0.000 0.372 143 H C -1.239 174.166 175.328 0.128 0.000 1.158 143 H CA -1.130 55.019 56.048 0.169 0.000 1.159 143 H CB 2.093 31.940 29.762 0.141 0.000 1.757 143 H HN 0.629 nan 8.280 nan 0.000 0.546 144 K N 2.847 123.273 120.400 0.043 0.000 2.412 144 K HA 0.131 3.329 4.320 -1.869 0.000 0.284 144 K C -0.477 176.310 176.600 0.312 0.000 1.046 144 K CA -0.059 56.303 56.287 0.125 0.000 0.999 144 K CB 0.364 32.865 32.500 0.001 0.000 0.941 144 K HN 0.428 nan 8.250 nan 0.000 0.474 145 S N 3.396 119.222 115.700 0.210 0.000 2.580 145 S HA 0.105 3.453 4.470 -1.869 0.000 0.274 145 S C 0.082 174.751 174.600 0.116 0.000 1.329 145 S CA -0.661 57.642 58.200 0.172 0.000 1.036 145 S CB 0.658 63.934 63.200 0.127 0.000 0.919 145 S HN 0.714 nan 8.310 nan 0.000 0.515 146 N N 2.138 120.897 118.700 0.099 0.000 2.697 146 N HA 0.177 3.795 4.740 -1.869 0.000 0.253 146 N C 0.541 176.090 175.510 0.066 0.000 1.604 146 N CA -0.126 52.969 53.050 0.075 0.000 0.772 146 N CB -0.203 38.336 38.487 0.086 0.000 1.267 146 N HN 0.500 nan 8.380 nan 0.000 0.510 147 L N -0.282 120.970 121.223 0.050 0.000 2.089 147 L HA -0.296 2.923 4.340 -1.869 0.000 0.213 147 L C 2.037 178.986 176.870 0.132 0.000 1.079 147 L CA 1.495 56.380 54.840 0.075 0.000 0.758 147 L CB -0.444 41.647 42.059 0.052 0.000 0.891 147 L HN 0.462 nan 8.230 nan 0.000 0.433 148 C N -0.552 118.808 119.300 0.100 0.000 2.432 148 C HA -0.159 3.180 4.460 -1.869 0.000 0.277 148 C C 3.142 178.225 174.990 0.154 0.000 1.249 148 C CA 0.735 59.829 59.018 0.126 0.000 1.725 148 C CB -1.123 26.661 27.740 0.074 0.000 2.028 148 C HN 0.645 nan 8.230 nan 0.000 0.477 149 A N 0.174 123.057 122.820 0.105 0.000 1.898 149 A HA -0.154 3.044 4.320 -1.869 0.000 0.216 149 A C 2.190 179.822 177.584 0.079 0.000 1.181 149 A CA 2.413 54.500 52.037 0.084 0.000 0.620 149 A CB -1.112 17.927 19.000 0.065 0.000 0.819 149 A HN 0.560 nan 8.150 nan 0.000 0.442 150 T N -1.387 113.213 114.554 0.077 0.000 2.788 150 T HA -0.179 3.049 4.350 -1.869 0.000 0.268 150 T C 1.609 176.348 174.700 0.065 0.000 1.044 150 T CA 1.112 63.231 62.100 0.031 0.000 1.139 150 T CB -0.317 68.520 68.868 -0.053 0.000 0.867 150 T HN 0.683 nan 8.240 nan 0.000 0.454 151 W N 2.039 123.319 121.300 -0.033 0.000 2.381 151 W HA -0.091 3.442 4.660 -1.879 0.000 0.301 151 W C 1.847 178.371 176.519 0.009 0.000 1.205 151 W CA 1.089 58.424 57.345 -0.017 0.000 1.285 151 W CB -0.100 29.359 29.460 -0.001 0.000 1.133 151 W HN 0.412 nan 8.180 nan 0.000 0.521 152 E N 0.194 120.440 120.200 0.077 0.000 2.153 152 E HA -0.185 3.043 4.350 -1.869 0.000 0.194 152 E C 2.307 178.859 176.600 -0.079 0.000 0.988 152 E CA 1.280 57.680 56.400 0.000 0.000 0.811 152 E CB -0.301 29.431 29.700 0.054 0.000 0.746 152 E HN 0.219 nan 8.360 nan 0.000 0.466 153 A N 0.867 123.643 122.820 -0.074 0.000 1.968 153 A HA -0.116 3.082 4.320 -1.869 0.000 0.217 153 A C 2.108 179.610 177.584 -0.137 0.000 1.169 153 A CA 0.855 52.846 52.037 -0.076 0.000 0.638 153 A CB -0.153 18.823 19.000 -0.041 0.000 0.812 153 A HN 0.098 nan 8.150 nan 0.000 0.446 154 M N -0.156 119.294 119.600 -0.251 0.000 2.132 154 M HA -0.128 3.230 4.480 -1.869 0.000 0.263 154 M C 1.876 177.958 176.300 -0.364 0.000 1.065 154 M CA 1.393 56.489 55.300 -0.340 0.000 1.122 154 M CB -1.385 30.826 32.600 -0.648 0.000 1.365 154 M HN 0.529 nan 8.290 nan 0.000 0.411 155 E N 0.488 120.441 120.200 -0.411 0.000 2.085 155 E HA -0.162 3.067 4.350 -1.869 0.000 0.194 155 E C 2.053 178.624 176.600 -0.048 0.000 0.994 155 E CA 1.390 57.698 56.400 -0.154 0.000 0.801 155 E CB -0.184 29.486 29.700 -0.050 0.000 0.743 155 E HN 0.512 nan 8.360 nan 0.000 0.453 156 A N 0.754 123.530 122.820 -0.073 0.000 1.972 156 A HA -0.183 3.015 4.320 -1.869 0.000 0.219 156 A C 2.386 179.930 177.584 -0.068 0.000 1.169 156 A CA 1.067 53.077 52.037 -0.045 0.000 0.635 156 A CB -0.726 18.248 19.000 -0.043 0.000 0.810 156 A HN 0.346 nan 8.150 nan 0.000 0.446 157 C N -0.871 118.367 119.300 -0.103 0.000 2.440 157 C HA -0.030 3.308 4.460 -1.869 0.000 0.278 157 C C 2.669 177.579 174.990 -0.133 0.000 1.295 157 C CA 1.338 60.287 59.018 -0.115 0.000 1.738 157 C CB -0.881 26.784 27.740 -0.124 0.000 1.987 157 C HN 0.747 nan 8.230 nan 0.000 0.492 158 K N 0.756 121.050 120.400 -0.177 0.000 2.155 158 K HA -0.131 3.068 4.320 -1.869 0.000 0.203 158 K C 1.351 177.855 176.600 -0.161 0.000 1.052 158 K CA 1.538 57.685 56.287 -0.234 0.000 0.948 158 K CB -0.176 32.044 32.500 -0.467 0.000 0.728 158 K HN 0.363 nan 8.250 nan 0.000 0.448 159 D N 0.591 120.948 120.400 -0.072 0.000 2.178 159 D HA -0.122 3.397 4.640 -1.869 0.000 0.201 159 D C 1.499 177.776 176.300 -0.038 0.000 0.980 159 D CA 1.238 55.236 54.000 -0.003 0.000 0.842 159 D CB -0.026 40.798 40.800 0.040 0.000 0.948 159 D HN 0.363 nan 8.370 nan 0.000 0.472 160 A N -0.327 122.459 122.820 -0.057 0.000 2.238 160 A HA 0.384 3.583 4.320 -1.869 0.000 0.208 160 A C 1.784 179.325 177.584 -0.070 0.000 1.177 160 A CA 1.083 53.086 52.037 -0.057 0.000 0.804 160 A CB -0.203 18.763 19.000 -0.057 0.000 0.823 160 A HN 0.247 nan 8.150 nan 0.000 0.482 161 G N -1.051 107.694 108.800 -0.092 0.000 2.143 161 G HA2 -0.254 2.585 3.960 -1.869 0.000 0.249 161 G HA3 -0.254 2.585 3.960 -1.869 0.000 0.249 161 G C 0.688 175.528 174.900 -0.099 0.000 0.981 161 G CA 0.453 45.484 45.100 -0.114 0.000 0.665 161 G HN 0.478 nan 8.290 nan 0.000 0.528 162 L N -0.796 120.378 121.223 -0.082 0.000 2.492 162 L HA 0.458 3.677 4.340 -1.869 0.000 0.223 162 L C 1.095 177.948 176.870 -0.028 0.000 1.132 162 L CA 0.811 55.619 54.840 -0.054 0.000 0.850 162 L CB 0.348 42.344 42.059 -0.105 0.000 0.966 162 L HN 0.341 nan 8.230 nan 0.000 0.454 163 V N -1.136 118.742 119.914 -0.061 0.000 3.000 163 V HA 0.179 3.177 4.120 -1.869 0.000 0.300 163 V C 0.166 176.209 176.094 -0.084 0.000 1.251 163 V CA -0.715 61.565 62.300 -0.033 0.000 0.972 163 V CB 2.366 34.141 31.823 -0.079 0.000 1.065 163 V HN 0.048 nan 8.190 nan 0.000 0.431 164 K N 2.234 122.606 120.400 -0.046 0.000 2.098 164 K HA 0.269 3.467 4.320 -1.869 0.000 0.203 164 K C 0.346 176.896 176.600 -0.082 0.000 1.051 164 K CA 0.958 57.190 56.287 -0.091 0.000 0.957 164 K CB 0.187 32.655 32.500 -0.054 0.000 0.738 164 K HN 0.661 nan 8.250 nan 0.000 0.447 165 S N 0.261 115.931 115.700 -0.050 0.000 2.548 165 S HA 0.494 3.842 4.470 -1.869 0.000 0.286 165 S C -0.839 173.761 174.600 0.000 0.000 1.098 165 S CA -0.826 57.368 58.200 -0.009 0.000 0.930 165 S CB 1.921 65.166 63.200 0.076 0.000 1.070 165 S HN 0.044 nan 8.310 nan 0.000 0.480 166 L N 1.718 122.956 121.223 0.025 0.000 2.334 166 L HA 0.903 4.122 4.340 -1.869 0.000 0.276 166 L C 0.563 177.577 176.870 0.239 0.000 1.014 166 L CA -0.476 54.389 54.840 0.041 0.000 0.815 166 L CB 1.880 43.831 42.059 -0.179 0.000 1.268 166 L HN 0.849 nan 8.230 nan 0.000 0.428 167 G N 1.071 110.008 108.800 0.228 0.000 2.749 167 G HA2 0.731 3.570 3.960 -1.869 0.000 0.300 167 G HA3 0.731 3.570 3.960 -1.869 0.000 0.300 167 G C -1.340 173.595 174.900 0.058 0.000 1.352 167 G CA -0.309 44.900 45.100 0.183 0.000 0.789 167 G HN 0.555 nan 8.290 nan 0.000 0.509 168 V N -3.215 116.603 119.914 -0.160 0.000 3.167 168 V HA 0.956 3.954 4.120 -1.869 0.000 0.310 168 V C -0.447 175.526 176.094 -0.201 0.000 1.207 168 V CA -0.725 61.306 62.300 -0.449 0.000 1.059 168 V CB 1.421 32.409 31.823 -1.392 0.000 1.079 168 V HN 1.382 nan 8.190 nan 0.000 0.446 169 S N 1.202 116.856 115.700 -0.078 0.000 2.546 169 S HA 0.560 3.908 4.470 -1.869 0.000 0.272 169 S C -0.243 174.587 174.600 0.385 0.000 1.140 169 S CA -0.050 58.266 58.200 0.193 0.000 0.920 169 S CB 0.844 64.164 63.200 0.201 0.000 1.083 169 S HN 1.291 nan 8.310 nan 0.000 0.476 170 N N 1.323 120.272 118.700 0.415 0.000 2.776 170 N HA -0.144 3.474 4.740 -1.869 0.000 0.249 170 N C -1.338 174.363 175.510 0.319 0.000 1.111 170 N CA 0.793 54.077 53.050 0.390 0.000 0.711 170 N CB -1.432 37.224 38.487 0.282 0.000 1.065 170 N HN 0.462 nan 8.380 nan 0.000 0.556 171 F N 1.676 121.662 119.950 0.060 0.000 2.410 171 F HA 0.312 3.723 4.527 -1.861 0.000 0.349 171 F C 1.258 177.072 175.800 0.023 0.000 1.117 171 F CA -1.160 56.838 58.000 -0.003 0.000 1.104 171 F CB 0.860 39.852 39.000 -0.013 0.000 1.122 171 F HN 0.066 nan 8.300 nan 0.000 0.483 172 N N 2.062 120.790 118.700 0.046 0.000 2.413 172 N HA 0.232 3.850 4.740 -1.869 0.000 0.266 172 N C 1.116 176.580 175.510 -0.076 0.000 1.238 172 N CA -0.686 52.367 53.050 0.005 0.000 0.972 172 N CB 0.435 38.875 38.487 -0.078 0.000 1.210 172 N HN 0.579 nan 8.380 nan 0.000 0.547 173 R N -0.212 120.132 120.500 -0.259 0.000 2.103 173 R HA -0.197 3.022 4.340 -1.869 0.000 0.242 173 R C 1.965 178.029 176.300 -0.393 0.000 1.142 173 R CA 1.518 57.278 56.100 -0.567 0.000 0.960 173 R CB -0.171 29.546 30.300 -0.971 0.000 0.858 173 R HN 0.734 nan 8.270 nan 0.000 0.439 174 R N 0.425 120.747 120.500 -0.296 0.000 2.070 174 R HA -0.169 3.049 4.340 -1.869 0.000 0.233 174 R C 2.274 178.496 176.300 -0.129 0.000 1.137 174 R CA 2.156 58.139 56.100 -0.195 0.000 0.945 174 R CB -0.162 30.036 30.300 -0.171 0.000 0.845 174 R HN 0.439 nan 8.270 nan 0.000 0.430 175 Q N 0.103 119.818 119.800 -0.140 0.000 2.226 175 Q HA -0.122 3.097 4.340 -1.869 0.000 0.204 175 Q C 2.196 178.245 176.000 0.081 0.000 0.975 175 Q CA 1.174 56.894 55.803 -0.140 0.000 0.866 175 Q CB 0.020 28.484 28.738 -0.457 0.000 0.915 175 Q HN 0.405 nan 8.270 nan 0.000 0.440 176 L N 0.409 121.709 121.223 0.128 0.000 2.072 176 L HA -0.143 3.075 4.340 -1.869 0.000 0.205 176 L C 2.310 179.204 176.870 0.040 0.000 1.079 176 L CA 0.754 55.686 54.840 0.154 0.000 0.752 176 L CB -0.242 41.990 42.059 0.287 0.000 0.906 176 L HN 0.188 nan 8.230 nan 0.000 0.436 177 E N 0.089 120.315 120.200 0.043 0.000 2.077 177 E HA -0.234 2.994 4.350 -1.869 0.000 0.193 177 E C 2.171 178.748 176.600 -0.039 0.000 0.989 177 E CA 1.000 57.409 56.400 0.016 0.000 0.800 177 E CB -0.336 29.376 29.700 0.020 0.000 0.746 177 E HN 0.248 nan 8.360 nan 0.000 0.452 178 L N 0.855 122.052 121.223 -0.043 0.000 2.129 178 L HA -0.181 3.038 4.340 -1.869 0.000 0.212 178 L C 2.145 178.972 176.870 -0.071 0.000 1.087 178 L CA 1.395 56.206 54.840 -0.047 0.000 0.757 178 L CB -0.229 41.802 42.059 -0.046 0.000 0.896 178 L HN 0.091 nan 8.230 nan 0.000 0.434 179 I N -2.189 118.305 120.570 -0.127 0.000 2.429 179 I HA -0.200 2.848 4.170 -1.869 0.000 0.247 179 I C 2.103 178.077 176.117 -0.238 0.000 1.099 179 I CA 0.491 61.633 61.300 -0.263 0.000 1.422 179 I CB -0.137 37.530 38.000 -0.556 0.000 1.112 179 I HN 0.100 nan 8.210 nan 0.000 0.430 180 L N 1.007 122.102 121.223 -0.214 0.000 2.261 180 L HA -0.190 3.028 4.340 -1.869 0.000 0.216 180 L C 1.432 178.235 176.870 -0.112 0.000 1.114 180 L CA 1.118 55.844 54.840 -0.191 0.000 0.777 180 L CB -0.502 41.389 42.059 -0.281 0.000 0.910 180 L HN 0.376 nan 8.230 nan 0.000 0.440 181 N N -0.535 118.118 118.700 -0.079 0.000 2.236 181 N HA 0.026 3.645 4.740 -1.869 0.000 0.196 181 N C 0.340 175.835 175.510 -0.024 0.000 1.114 181 N CA 0.079 53.106 53.050 -0.038 0.000 0.859 181 N CB 0.399 38.875 38.487 -0.019 0.000 0.982 181 N HN 0.247 nan 8.380 nan 0.000 0.493 182 K N 2.399 122.780 120.400 -0.031 0.000 2.489 182 K HA 0.071 3.270 4.320 -1.869 0.000 0.278 182 K C -2.423 174.184 176.600 0.011 0.000 1.000 182 K CA -1.069 55.217 56.287 -0.003 0.000 1.012 182 K CB 0.444 32.951 32.500 0.012 0.000 0.903 182 K HN -0.123 nan 8.250 nan 0.000 0.485 183 P HA 0.049 nan 4.420 nan 0.000 0.267 183 P C -0.199 177.113 177.300 0.022 0.000 1.205 183 P CA 0.389 63.498 63.100 0.016 0.000 0.765 183 P CB 0.858 32.568 31.700 0.015 0.000 0.828 184 G N 2.308 111.116 108.800 0.015 0.000 2.221 184 G HA2 -0.265 2.573 3.960 -1.869 0.000 0.265 184 G HA3 -0.265 2.573 3.960 -1.869 0.000 0.265 184 G C -0.075 174.837 174.900 0.020 0.000 1.041 184 G CA -0.413 44.694 45.100 0.012 0.000 0.807 184 G HN 0.587 nan 8.290 nan 0.000 0.502 185 L N -0.294 120.948 121.223 0.030 0.000 2.559 185 L HA 0.395 3.613 4.340 -1.869 0.000 0.274 185 L C 1.435 178.316 176.870 0.019 0.000 1.205 185 L CA 0.615 55.492 54.840 0.062 0.000 0.907 185 L CB 0.476 42.564 42.059 0.048 0.000 1.153 185 L HN 0.125 nan 8.230 nan 0.000 0.490 186 K N 3.449 123.846 120.400 -0.005 0.000 2.172 186 K HA 0.198 3.397 4.320 -1.869 0.000 0.203 186 K C -0.096 176.315 176.600 -0.315 0.000 1.040 186 K CA 0.753 56.905 56.287 -0.226 0.000 0.974 186 K CB 0.162 32.437 32.500 -0.375 0.000 0.857 186 K HN 0.610 nan 8.250 nan 0.000 0.464 187 H N 1.840 121.015 119.070 0.174 0.000 2.646 187 H HA 0.295 3.731 4.556 -1.865 0.000 0.328 187 H C -0.430 175.130 175.328 0.387 0.000 0.998 187 H CA -0.463 55.703 56.048 0.196 0.000 1.225 187 H CB 1.177 30.997 29.762 0.097 0.000 1.457 187 H HN -0.070 nan 8.280 nan 0.000 0.505 188 K N 3.859 124.460 120.400 0.336 0.000 2.185 188 K HA 0.218 3.416 4.320 -1.869 0.000 0.271 188 K C -2.321 174.441 176.600 0.271 0.000 1.013 188 K CA -1.695 54.722 56.287 0.216 0.000 0.943 188 K CB 0.553 33.098 32.500 0.074 0.000 0.998 188 K HN 0.362 nan 8.250 nan 0.000 0.468 189 P HA -0.047 nan 4.420 nan 0.000 0.267 189 P C 0.591 177.940 177.300 0.081 0.000 1.205 189 P CA -0.058 63.107 63.100 0.108 0.000 0.765 189 P CB 0.744 32.272 31.700 -0.287 0.000 0.828 190 V N 0.406 120.397 119.914 0.128 0.000 3.647 190 V HA 0.238 3.236 4.120 -1.869 0.000 0.279 190 V C 0.630 176.770 176.094 0.076 0.000 1.314 190 V CA 0.431 62.787 62.300 0.092 0.000 1.125 190 V CB -0.293 31.594 31.823 0.107 0.000 0.907 190 V HN 0.630 nan 8.190 nan 0.000 0.434 191 S N 0.719 116.462 115.700 0.072 0.000 2.537 191 S HA 0.591 3.939 4.470 -1.869 0.000 0.271 191 S C -1.715 172.909 174.600 0.040 0.000 1.148 191 S CA -0.557 57.685 58.200 0.070 0.000 0.868 191 S CB 1.903 65.167 63.200 0.107 0.000 1.115 191 S HN 0.491 nan 8.310 nan 0.000 0.461 192 N N 2.575 121.311 118.700 0.060 0.000 2.504 192 N HA 0.271 3.889 4.740 -1.869 0.000 0.280 192 N C -1.267 174.317 175.510 0.124 0.000 1.052 192 N CA -0.328 52.759 53.050 0.062 0.000 0.887 192 N CB 1.811 40.350 38.487 0.087 0.000 1.323 192 N HN 0.740 nan 8.380 nan 0.000 0.509 193 Q N 3.363 123.262 119.800 0.164 0.000 2.349 193 Q HA 0.532 3.751 4.340 -1.869 0.000 0.254 193 Q C -0.829 175.366 176.000 0.326 0.000 0.980 193 Q CA -0.553 55.401 55.803 0.252 0.000 0.924 193 Q CB 0.551 29.467 28.738 0.296 0.000 1.209 193 Q HN 0.469 nan 8.270 nan 0.000 0.445 194 V N 0.321 120.322 119.914 0.145 0.000 3.130 194 V HA 0.509 3.508 4.120 -1.869 0.000 0.310 194 V C -0.543 175.118 176.094 -0.721 0.000 1.158 194 V CA -1.278 60.944 62.300 -0.129 0.000 1.029 194 V CB 1.716 33.568 31.823 0.048 0.000 1.057 194 V HN 0.859 nan 8.190 nan 0.000 0.436 195 E N 0.310 119.803 120.200 -1.177 0.000 2.415 195 E HA 0.339 3.568 4.350 -1.869 0.000 0.263 195 E C -1.006 175.429 176.600 -0.276 0.000 0.995 195 E CA 0.074 55.960 56.400 -0.857 0.000 0.915 195 E CB 0.702 30.107 29.700 -0.492 0.000 0.951 195 E HN 0.958 nan 8.360 nan 0.000 0.449 196 C N 5.580 124.782 119.300 -0.164 0.000 2.947 196 C HA 0.541 3.879 4.460 -1.869 0.000 0.401 196 C C -1.817 173.157 174.990 -0.028 0.000 1.019 196 C CA -0.374 58.570 59.018 -0.123 0.000 1.230 196 C CB 0.057 27.780 27.740 -0.028 0.000 1.644 196 C HN 1.044 nan 8.230 nan 0.000 0.523 197 H N 2.316 121.517 119.070 0.220 0.000 2.917 197 H HA 0.443 3.877 4.556 -1.871 0.000 0.299 197 H C -2.922 172.515 175.328 0.181 0.000 1.418 197 H CA -1.272 54.898 56.048 0.205 0.000 1.138 197 H CB -0.129 29.734 29.762 0.169 0.000 1.830 197 H HN 0.058 nan 8.280 nan 0.000 0.514 198 P HA -0.196 nan 4.420 nan 0.000 0.218 198 P C 0.542 178.027 177.300 0.309 0.000 1.146 198 P CA 1.590 64.713 63.100 0.037 0.000 0.820 198 P CB -0.003 31.590 31.700 -0.179 0.000 0.778 199 Y N -3.372 117.173 120.300 0.408 0.000 2.523 199 Y HA 0.267 3.696 4.550 -1.868 0.000 0.279 199 Y C 0.749 176.798 175.900 0.249 0.000 1.139 199 Y CA -0.221 58.055 58.100 0.293 0.000 1.296 199 Y CB -0.275 38.344 38.460 0.266 0.000 1.045 199 Y HN -0.098 nan 8.280 nan 0.000 0.538 200 F N 0.534 120.517 119.950 0.055 0.000 3.167 200 F HA 0.190 3.593 4.527 -1.873 0.000 0.389 200 F C 1.009 176.679 175.800 -0.217 0.000 1.233 200 F CA -0.850 57.032 58.000 -0.195 0.000 1.238 200 F CB 0.304 39.086 39.000 -0.364 0.000 1.971 200 F HN -0.131 nan 8.300 nan 0.000 0.651 201 T N -1.258 113.145 114.554 -0.253 0.000 3.113 201 T HA -0.064 3.165 4.350 -1.869 0.000 0.263 201 T C 0.716 175.299 174.700 -0.194 0.000 1.143 201 T CA 0.578 62.608 62.100 -0.116 0.000 1.090 201 T CB -0.178 68.684 68.868 -0.009 0.000 0.922 201 T HN 0.531 nan 8.240 nan 0.000 0.521 202 Q N 0.622 120.170 119.800 -0.420 0.000 2.451 202 Q HA -0.125 3.093 4.340 -1.869 0.000 0.305 202 Q C -1.494 174.389 176.000 -0.196 0.000 1.345 202 Q CA 0.976 56.602 55.803 -0.294 0.000 0.854 202 Q CB -1.647 27.029 28.738 -0.104 0.000 1.162 202 Q HN 0.520 nan 8.270 nan 0.000 0.440 203 P HA -0.194 nan 4.420 nan 0.000 0.215 203 P C 1.096 178.274 177.300 -0.202 0.000 1.157 203 P CA 1.318 64.314 63.100 -0.173 0.000 0.868 203 P CB 0.099 31.698 31.700 -0.169 0.000 0.788 204 K N -1.018 119.183 120.400 -0.333 0.000 2.076 204 K HA -0.043 3.155 4.320 -1.869 0.000 0.204 204 K C 2.240 178.626 176.600 -0.357 0.000 1.051 204 K CA 0.596 56.556 56.287 -0.546 0.000 0.949 204 K CB -0.648 31.110 32.500 -1.237 0.000 0.726 204 K HN 0.012 nan 8.250 nan 0.000 0.443 205 L N 1.357 122.490 121.223 -0.152 0.000 2.141 205 L HA -0.102 3.117 4.340 -1.869 0.000 0.209 205 L C 1.946 178.912 176.870 0.160 0.000 1.094 205 L CA 1.244 56.186 54.840 0.171 0.000 0.763 205 L CB -0.399 41.781 42.059 0.201 0.000 0.908 205 L HN 0.078 nan 8.230 nan 0.000 0.437 206 L N -0.472 120.773 121.223 0.038 0.000 2.027 206 L HA -0.181 3.037 4.340 -1.869 0.000 0.206 206 L C 2.442 179.330 176.870 0.030 0.000 1.074 206 L CA 1.791 56.646 54.840 0.025 0.000 0.745 206 L CB -0.722 41.318 42.059 -0.032 0.000 0.898 206 L HN 0.219 nan 8.230 nan 0.000 0.433 207 K N -1.339 119.065 120.400 0.006 0.000 2.026 207 K HA -0.223 2.976 4.320 -1.869 0.000 0.208 207 K C 2.116 178.751 176.600 0.058 0.000 1.048 207 K CA 1.831 58.119 56.287 0.003 0.000 0.929 207 K CB -0.498 31.985 32.500 -0.027 0.000 0.713 207 K HN 0.277 nan 8.250 nan 0.000 0.439 208 F N 1.662 121.622 119.950 0.017 0.000 2.069 208 F HA -0.306 3.099 4.527 -1.870 0.000 0.298 208 F C 2.242 178.113 175.800 0.118 0.000 1.113 208 F CA 1.330 59.392 58.000 0.103 0.000 1.214 208 F CB -0.526 38.621 39.000 0.246 0.000 0.978 208 F HN 0.023 nan 8.300 nan 0.000 0.474 209 C N 0.547 119.932 119.300 0.142 0.000 2.432 209 C HA -0.215 3.123 4.460 -1.869 0.000 0.277 209 C C 2.724 177.679 174.990 -0.057 0.000 1.249 209 C CA 1.395 60.436 59.018 0.039 0.000 1.725 209 C CB -1.378 26.432 27.740 0.117 0.000 2.028 209 C HN 0.559 nan 8.230 nan 0.000 0.477 210 Q N 0.123 119.891 119.800 -0.052 0.000 2.181 210 Q HA -0.286 2.932 4.340 -1.869 0.000 0.205 210 Q C 2.203 178.119 176.000 -0.140 0.000 0.980 210 Q CA 1.554 57.312 55.803 -0.075 0.000 0.862 210 Q CB -0.367 28.334 28.738 -0.061 0.000 0.905 210 Q HN 0.744 nan 8.270 nan 0.000 0.429 211 Q N 0.002 119.660 119.800 -0.236 0.000 2.226 211 Q HA -0.167 3.051 4.340 -1.869 0.000 0.204 211 Q C 0.820 176.509 176.000 -0.518 0.000 0.975 211 Q CA 0.981 56.552 55.803 -0.386 0.000 0.866 211 Q CB 0.280 28.716 28.738 -0.503 0.000 0.915 211 Q HN 0.507 nan 8.270 nan 0.000 0.440 212 H N 0.095 118.998 119.070 -0.279 0.000 2.505 212 H HA 0.122 3.555 4.556 -1.872 0.000 0.286 212 H C -0.480 174.763 175.328 -0.141 0.000 1.072 212 H CA 0.205 56.108 56.048 -0.242 0.000 1.141 212 H CB 0.668 30.209 29.762 -0.367 0.000 1.550 212 H HN 0.321 nan 8.280 nan 0.000 0.547 213 D N 0.838 121.215 120.400 -0.038 0.000 2.772 213 D HA -0.181 3.337 4.640 -1.869 0.000 0.233 213 D C -0.034 176.269 176.300 0.005 0.000 1.143 213 D CA 0.567 54.557 54.000 -0.016 0.000 0.700 213 D CB -1.503 39.294 40.800 -0.004 0.000 1.076 213 D HN 0.471 nan 8.370 nan 0.000 0.430 214 I N 0.835 121.407 120.570 0.004 0.000 2.330 214 I HA 0.172 3.220 4.170 -1.869 0.000 0.289 214 I C 0.720 176.853 176.117 0.026 0.000 1.001 214 I CA -0.847 60.466 61.300 0.021 0.000 1.193 214 I CB 1.765 39.782 38.000 0.028 0.000 1.345 214 I HN -0.299 nan 8.210 nan 0.000 0.461 215 V N 7.508 127.440 119.914 0.031 0.000 2.614 215 V HA 0.234 3.232 4.120 -1.869 0.000 0.291 215 V C 0.487 176.609 176.094 0.047 0.000 1.049 215 V CA -0.189 62.128 62.300 0.028 0.000 1.038 215 V CB 1.416 33.254 31.823 0.024 0.000 0.980 215 V HN 0.480 nan 8.190 nan 0.000 0.481 216 I N 3.702 124.297 120.570 0.041 0.000 2.396 216 I HA 0.253 3.302 4.170 -1.869 0.000 0.292 216 I C 0.352 176.510 176.117 0.068 0.000 0.999 216 I CA 0.074 61.410 61.300 0.059 0.000 1.310 216 I CB 1.585 39.612 38.000 0.044 0.000 1.404 216 I HN 0.565 nan 8.210 nan 0.000 0.496 217 T N 6.120 120.736 114.554 0.104 0.000 2.756 217 T HA 0.420 3.648 4.350 -1.869 0.000 0.290 217 T C 0.058 174.841 174.700 0.138 0.000 0.985 217 T CA -0.460 61.722 62.100 0.138 0.000 0.955 217 T CB 1.084 70.070 68.868 0.198 0.000 0.930 217 T HN 0.654 nan 8.240 nan 0.000 0.451 218 A N 4.520 127.407 122.820 0.112 0.000 2.376 218 A HA 0.531 3.730 4.320 -1.869 0.000 0.298 218 A C -0.078 177.622 177.584 0.195 0.000 1.271 218 A CA -0.539 51.556 52.037 0.096 0.000 0.926 218 A CB -0.559 18.489 19.000 0.081 0.000 1.141 218 A HN 0.808 nan 8.150 nan 0.000 0.539 219 Y N 0.931 121.336 120.300 0.176 0.000 2.326 219 Y HA 0.526 3.950 4.550 -1.877 0.000 0.324 219 Y C 0.686 176.718 175.900 0.220 0.000 1.291 219 Y CA -1.334 56.879 58.100 0.189 0.000 1.348 219 Y CB 0.260 38.840 38.460 0.200 0.000 1.294 219 Y HN 0.718 nan 8.280 nan 0.000 0.525 220 S N 1.221 117.258 115.700 0.562 0.000 3.549 220 S HA -0.139 3.209 4.470 -1.869 0.000 0.366 220 S C -1.500 173.303 174.600 0.339 0.000 1.012 220 S CA 0.696 59.152 58.200 0.426 0.000 1.141 220 S CB -1.345 62.195 63.200 0.566 0.000 0.910 220 S HN 0.879 nan 8.310 nan 0.000 0.471 221 P HA -0.071 nan 4.420 nan 0.000 0.223 221 P C 0.823 178.222 177.300 0.166 0.000 1.144 221 P CA 0.944 64.181 63.100 0.230 0.000 0.783 221 P CB -0.022 31.779 31.700 0.167 0.000 0.771 222 L N -1.815 119.455 121.223 0.079 0.000 2.700 222 L HA 0.392 3.610 4.340 -1.869 0.000 0.234 222 L C 1.346 178.106 176.870 -0.184 0.000 1.156 222 L CA 0.394 55.214 54.840 -0.033 0.000 0.946 222 L CB -0.561 41.482 42.059 -0.027 0.000 1.216 222 L HN 0.055 nan 8.230 nan 0.000 0.493 223 G N 0.969 109.631 108.800 -0.230 0.000 2.132 223 G HA2 -0.304 2.535 3.960 -1.869 0.000 0.234 223 G HA3 -0.304 2.535 3.960 -1.869 0.000 0.234 223 G C 0.355 174.838 174.900 -0.696 0.000 0.989 223 G CA 0.593 45.320 45.100 -0.622 0.000 0.676 223 G HN 0.653 nan 8.290 nan 0.000 0.522 224 T N -4.272 110.117 114.554 -0.275 0.000 0.541 224 T HA 0.064 3.292 4.350 -1.869 0.000 0.774 224 T C 1.314 175.861 174.700 -0.254 0.000 0.992 224 T CA 1.135 63.111 62.100 -0.206 0.000 4.077 224 T CB -1.339 67.342 68.868 -0.312 0.000 2.303 224 T HN 2.024 nan 8.240 nan 0.000 0.398 225 S N 0.556 116.155 115.700 -0.169 0.000 2.603 225 S HA 0.163 3.512 4.470 -1.869 0.000 0.220 225 S C 1.061 175.527 174.600 -0.224 0.000 0.967 225 S CA 0.538 58.647 58.200 -0.151 0.000 0.920 225 S CB -0.618 62.549 63.200 -0.055 0.000 0.773 225 S HN 1.159 nan 8.310 nan 0.000 0.529 226 R N 1.086 121.375 120.500 -0.353 0.000 3.422 226 R HA -0.118 3.101 4.340 -1.869 0.000 0.267 226 R C -0.713 175.400 176.300 -0.312 0.000 1.074 226 R CA 0.601 56.485 56.100 -0.360 0.000 0.718 226 R CB -2.419 27.717 30.300 -0.273 0.000 1.157 226 R HN 0.529 nan 8.270 nan 0.000 0.440 227 N N 1.792 120.244 118.700 -0.413 0.000 2.401 227 N HA 0.064 3.682 4.740 -1.869 0.000 0.255 227 N C -1.078 174.211 175.510 -0.368 0.000 1.110 227 N CA -1.804 51.072 53.050 -0.290 0.000 0.949 227 N CB 1.017 39.433 38.487 -0.118 0.000 1.110 227 N HN 0.027 nan 8.380 nan 0.000 0.490 228 P HA -0.178 nan 4.420 nan 0.000 0.220 228 P C 1.565 178.822 177.300 -0.072 0.000 1.144 228 P CA 0.708 63.732 63.100 -0.127 0.000 0.800 228 P CB 0.382 32.044 31.700 -0.064 0.000 0.772 229 I N -0.687 119.880 120.570 -0.004 0.000 2.264 229 I HA -0.161 2.887 4.170 -1.869 0.000 0.248 229 I C 2.171 178.404 176.117 0.194 0.000 1.111 229 I CA 1.622 62.995 61.300 0.122 0.000 1.382 229 I CB -1.360 36.785 38.000 0.240 0.000 1.060 229 I HN 0.317 nan 8.210 nan 0.000 0.418 230 W N -0.536 120.754 121.300 -0.016 0.000 2.121 230 W HA 0.394 3.931 4.660 -1.872 0.000 0.275 230 W C -0.300 176.224 176.519 0.007 0.000 0.903 230 W CA -0.184 57.142 57.345 -0.032 0.000 1.253 230 W CB -0.433 28.995 29.460 -0.053 0.000 1.016 230 W HN -0.328 nan 8.180 nan 0.000 0.537 231 V N 4.013 123.588 119.914 -0.565 0.000 2.407 231 V HA 0.117 3.116 4.120 -1.869 0.000 0.278 231 V C 0.117 176.118 176.094 -0.155 0.000 1.037 231 V CA -0.454 61.559 62.300 -0.478 0.000 0.900 231 V CB 1.149 32.541 31.823 -0.718 0.000 0.983 231 V HN 0.037 nan 8.190 nan 0.000 0.459 232 N N 4.585 123.275 118.700 -0.016 0.000 2.402 232 N HA 0.039 3.658 4.740 -1.869 0.000 0.259 232 N C 0.553 176.119 175.510 0.094 0.000 1.167 232 N CA -0.256 52.811 53.050 0.027 0.000 0.949 232 N CB 1.220 39.718 38.487 0.019 0.000 1.212 232 N HN 0.535 nan 8.380 nan 0.000 0.493 233 V N 1.389 121.328 119.914 0.043 0.000 3.602 233 V HA 0.065 3.063 4.120 -1.869 0.000 0.289 233 V C 1.870 178.008 176.094 0.073 0.000 1.265 233 V CA 0.476 62.818 62.300 0.071 0.000 1.202 233 V CB -0.870 30.954 31.823 0.002 0.000 1.012 233 V HN 0.575 nan 8.190 nan 0.000 0.431 234 S N 1.002 116.728 115.700 0.045 0.000 2.370 234 S HA -0.107 3.241 4.470 -1.869 0.000 0.226 234 S C 1.356 175.962 174.600 0.010 0.000 1.033 234 S CA 1.578 59.781 58.200 0.006 0.000 1.011 234 S CB -0.274 62.908 63.200 -0.029 0.000 0.852 234 S HN 0.750 nan 8.310 nan 0.000 0.457 235 S N 2.842 118.562 115.700 0.034 0.000 2.584 235 S HA 0.438 3.787 4.470 -1.869 0.000 0.273 235 S C -2.325 172.395 174.600 0.200 0.000 1.311 235 S CA -1.130 57.095 58.200 0.042 0.000 1.034 235 S CB 1.259 64.415 63.200 -0.073 0.000 0.939 235 S HN 0.482 nan 8.310 nan 0.000 0.513 236 P HA 0.265 nan 4.420 nan 0.000 0.274 236 P C -2.867 174.595 177.300 0.269 0.000 1.246 236 P CA -1.730 61.469 63.100 0.166 0.000 0.795 236 P CB -0.839 30.931 31.700 0.117 0.000 1.006 237 P HA -0.005 nan 4.420 nan 0.000 0.262 237 P C 1.089 178.419 177.300 0.050 0.000 1.199 237 P CA 0.044 63.163 63.100 0.032 0.000 0.763 237 P CB 0.079 31.761 31.700 -0.030 0.000 0.790 238 L N 5.408 126.585 121.223 -0.078 0.000 2.043 238 L HA -0.183 3.035 4.340 -1.869 0.000 0.212 238 L C 1.557 178.277 176.870 -0.250 0.000 1.075 238 L CA 1.938 56.561 54.840 -0.362 0.000 0.752 238 L CB -0.791 40.959 42.059 -0.514 0.000 0.891 238 L HN 0.364 nan 8.230 nan 0.000 0.432 239 L N -0.690 120.431 121.223 -0.170 0.000 2.610 239 L HA -0.043 3.176 4.340 -1.869 0.000 0.232 239 L C 1.666 178.498 176.870 -0.064 0.000 1.149 239 L CA 0.296 55.069 54.840 -0.112 0.000 0.872 239 L CB -0.543 41.456 42.059 -0.099 0.000 0.992 239 L HN 0.198 nan 8.230 nan 0.000 0.447 240 K N -0.158 120.218 120.400 -0.040 0.000 2.358 240 K HA 0.100 3.298 4.320 -1.869 0.000 0.197 240 K C -0.094 176.518 176.600 0.020 0.000 1.025 240 K CA -0.059 56.224 56.287 -0.006 0.000 1.104 240 K CB -0.036 32.467 32.500 0.006 0.000 0.855 240 K HN 0.199 nan 8.250 nan 0.000 0.531 241 D N 0.423 120.836 120.400 0.021 0.000 2.488 241 D HA 0.019 3.537 4.640 -1.869 0.000 0.238 241 D C 1.219 177.541 176.300 0.036 0.000 1.138 241 D CA 0.181 54.220 54.000 0.065 0.000 0.873 241 D CB 1.073 41.900 40.800 0.045 0.000 1.183 241 D HN 0.135 nan 8.370 nan 0.000 0.458 242 A N 3.634 126.482 122.820 0.047 0.000 1.851 242 A HA -0.185 3.014 4.320 -1.869 0.000 0.216 242 A C 1.927 179.523 177.584 0.020 0.000 1.195 242 A CA 1.324 53.377 52.037 0.028 0.000 0.622 242 A CB -0.822 18.194 19.000 0.027 0.000 0.831 242 A HN 0.681 nan 8.150 nan 0.000 0.444 243 L N -0.132 121.106 121.223 0.024 0.000 2.046 243 L HA -0.097 3.122 4.340 -1.869 0.000 0.208 243 L C 2.308 179.184 176.870 0.010 0.000 1.077 243 L CA 1.655 56.504 54.840 0.016 0.000 0.747 243 L CB -0.524 41.543 42.059 0.013 0.000 0.896 243 L HN 0.419 nan 8.230 nan 0.000 0.432 244 L N -0.361 120.860 121.223 -0.003 0.000 2.042 244 L HA -0.235 2.983 4.340 -1.869 0.000 0.210 244 L C 2.340 179.211 176.870 0.000 0.000 1.076 244 L CA 1.459 56.290 54.840 -0.015 0.000 0.749 244 L CB -0.843 41.184 42.059 -0.053 0.000 0.893 244 L HN 0.418 nan 8.230 nan 0.000 0.432 245 N N -0.852 117.847 118.700 -0.002 0.000 2.270 245 N HA -0.141 3.477 4.740 -1.869 0.000 0.181 245 N C 2.082 177.596 175.510 0.006 0.000 1.016 245 N CA 1.315 54.364 53.050 -0.002 0.000 0.870 245 N CB 0.094 38.578 38.487 -0.005 0.000 0.979 245 N HN 0.193 nan 8.380 nan 0.000 0.431 246 S N 1.176 116.883 115.700 0.011 0.000 2.355 246 S HA 0.033 3.382 4.470 -1.869 0.000 0.222 246 S C 2.089 176.704 174.600 0.025 0.000 1.031 246 S CA 0.620 58.826 58.200 0.011 0.000 0.993 246 S CB -0.174 63.033 63.200 0.012 0.000 0.859 246 S HN 0.194 nan 8.310 nan 0.000 0.453 247 L N 0.944 122.199 121.223 0.054 0.000 2.083 247 L HA -0.017 3.201 4.340 -1.869 0.000 0.209 247 L C 2.813 179.775 176.870 0.152 0.000 1.083 247 L CA 1.123 56.037 54.840 0.123 0.000 0.752 247 L CB -1.118 41.033 42.059 0.153 0.000 0.899 247 L HN 0.484 nan 8.230 nan 0.000 0.433 248 G N 0.121 108.966 108.800 0.076 0.000 2.440 248 G HA2 -0.239 2.599 3.960 -1.869 0.000 0.218 248 G HA3 -0.239 2.599 3.960 -1.869 0.000 0.218 248 G C 1.688 176.594 174.900 0.011 0.000 1.154 248 G CA 0.477 45.597 45.100 0.033 0.000 0.767 248 G HN 0.183 nan 8.290 nan 0.000 0.552 249 K N 0.303 120.702 120.400 -0.002 0.000 2.057 249 K HA -0.070 3.129 4.320 -1.869 0.000 0.207 249 K C 2.395 178.960 176.600 -0.059 0.000 1.049 249 K CA 0.918 57.187 56.287 -0.029 0.000 0.931 249 K CB -0.365 32.119 32.500 -0.027 0.000 0.714 249 K HN 0.325 nan 8.250 nan 0.000 0.440 250 R N -0.030 120.424 120.500 -0.076 0.000 2.105 250 R HA -0.152 3.066 4.340 -1.869 0.000 0.239 250 R C 1.240 177.325 176.300 -0.359 0.000 1.135 250 R CA 1.544 57.510 56.100 -0.224 0.000 0.967 250 R CB -0.044 30.085 30.300 -0.286 0.000 0.861 250 R HN 0.221 nan 8.270 nan 0.000 0.442 251 Y N -0.424 119.817 120.300 -0.098 0.000 2.485 251 Y HA 0.202 3.633 4.550 -1.865 0.000 0.260 251 Y C 0.236 176.001 175.900 -0.225 0.000 1.173 251 Y CA -0.285 57.710 58.100 -0.176 0.000 1.252 251 Y CB 0.345 38.609 38.460 -0.326 0.000 1.123 251 Y HN 0.138 nan 8.280 nan 0.000 0.524 252 N N 1.331 119.999 118.700 -0.054 0.000 2.738 252 N HA -0.202 3.416 4.740 -1.869 0.000 0.249 252 N C -1.212 174.230 175.510 -0.113 0.000 1.047 252 N CA 0.563 53.571 53.050 -0.070 0.000 0.707 252 N CB -0.647 37.805 38.487 -0.058 0.000 0.937 252 N HN 0.124 nan 8.380 nan 0.000 0.545 253 K N -0.516 119.802 120.400 -0.137 0.000 2.395 253 K HA 0.520 3.718 4.320 -1.869 0.000 0.247 253 K C 0.421 176.961 176.600 -0.100 0.000 0.973 253 K CA -0.385 55.787 56.287 -0.192 0.000 0.828 253 K CB 1.102 33.347 32.500 -0.426 0.000 1.272 253 K HN 0.288 nan 8.250 nan 0.000 0.439 254 T N -2.322 112.186 114.554 -0.076 0.000 2.816 254 T HA 0.347 3.576 4.350 -1.869 0.000 0.282 254 T C 1.371 176.053 174.700 -0.031 0.000 0.993 254 T CA -0.102 61.974 62.100 -0.041 0.000 0.994 254 T CB 1.126 69.978 68.868 -0.027 0.000 1.025 254 T HN 0.488 nan 8.240 nan 0.000 0.529 255 A N 0.685 123.490 122.820 -0.025 0.000 1.972 255 A HA 0.206 3.405 4.320 -1.869 0.000 0.219 255 A C 2.597 180.169 177.584 -0.020 0.000 1.169 255 A CA 1.645 53.667 52.037 -0.024 0.000 0.635 255 A CB -1.510 17.467 19.000 -0.039 0.000 0.810 255 A HN 1.199 nan 8.150 nan 0.000 0.446 256 A N -0.514 122.294 122.820 -0.019 0.000 1.902 256 A HA -0.218 2.980 4.320 -1.869 0.000 0.217 256 A C 2.102 179.696 177.584 0.016 0.000 1.181 256 A CA 1.656 53.689 52.037 -0.007 0.000 0.623 256 A CB -0.544 18.454 19.000 -0.004 0.000 0.818 256 A HN 0.648 nan 8.150 nan 0.000 0.443 257 Q N -0.745 119.064 119.800 0.015 0.000 2.167 257 Q HA -0.059 3.159 4.340 -1.869 0.000 0.202 257 Q C 1.919 177.996 176.000 0.129 0.000 0.970 257 Q CA 0.931 56.761 55.803 0.045 0.000 0.855 257 Q CB -0.174 28.563 28.738 -0.002 0.000 0.911 257 Q HN 0.587 nan 8.270 nan 0.000 0.438 258 I N 0.527 121.154 120.570 0.095 0.000 2.202 258 I HA -0.192 2.857 4.170 -1.869 0.000 0.242 258 I C 2.523 178.708 176.117 0.114 0.000 1.091 258 I CA 1.145 62.527 61.300 0.137 0.000 1.368 258 I CB -1.231 36.813 38.000 0.073 0.000 1.058 258 I HN 0.167 nan 8.210 nan 0.000 0.410 259 V N -0.743 119.214 119.914 0.071 0.000 2.427 259 V HA -0.192 2.807 4.120 -1.869 0.000 0.248 259 V C 2.374 178.556 176.094 0.147 0.000 1.051 259 V CA 1.308 63.672 62.300 0.106 0.000 1.048 259 V CB -0.989 30.861 31.823 0.045 0.000 0.666 259 V HN 0.277 nan 8.190 nan 0.000 0.456 260 L N -0.118 121.146 121.223 0.068 0.000 2.027 260 L HA -0.094 3.125 4.340 -1.869 0.000 0.206 260 L C 2.943 179.773 176.870 -0.067 0.000 1.074 260 L CA 2.117 56.961 54.840 0.007 0.000 0.745 260 L CB -0.630 41.409 42.059 -0.033 0.000 0.898 260 L HN 0.338 nan 8.230 nan 0.000 0.433 261 R N 0.349 120.799 120.500 -0.085 0.000 2.096 261 R HA -0.234 2.985 4.340 -1.869 0.000 0.235 261 R C 2.192 178.398 176.300 -0.157 0.000 1.127 261 R CA 1.557 57.510 56.100 -0.245 0.000 0.968 261 R CB -0.872 29.193 30.300 -0.391 0.000 0.861 261 R HN 0.253 nan 8.270 nan 0.000 0.440 262 F N 1.174 121.041 119.950 -0.139 0.000 2.065 262 F HA -0.258 3.150 4.527 -1.864 0.000 0.298 262 F C 1.724 177.471 175.800 -0.089 0.000 1.112 262 F CA 2.090 60.031 58.000 -0.099 0.000 1.212 262 F CB -0.652 38.320 39.000 -0.046 0.000 0.975 262 F HN 0.112 nan 8.300 nan 0.000 0.476 263 N N 1.098 119.610 118.700 -0.314 0.000 2.142 263 N HA -0.143 3.475 4.740 -1.869 0.000 0.186 263 N C 2.114 177.452 175.510 -0.287 0.000 1.023 263 N CA 1.882 54.698 53.050 -0.389 0.000 0.852 263 N CB -0.576 37.841 38.487 -0.116 0.000 0.998 263 N HN 0.651 nan 8.380 nan 0.000 0.424 264 I N -0.668 119.776 120.570 -0.211 0.000 2.493 264 I HA -0.157 2.891 4.170 -1.869 0.000 0.254 264 I C 2.158 178.165 176.117 -0.184 0.000 1.160 264 I CA 1.269 62.468 61.300 -0.169 0.000 1.445 264 I CB -0.351 37.546 38.000 -0.171 0.000 1.086 264 I HN 0.025 nan 8.210 nan 0.000 0.433 265 Q N 2.215 121.869 119.800 -0.244 0.000 2.297 265 Q HA -0.094 3.124 4.340 -1.869 0.000 0.204 265 Q C 1.947 177.822 176.000 -0.209 0.000 0.962 265 Q CA 0.960 56.632 55.803 -0.218 0.000 0.879 265 Q CB 0.074 28.672 28.738 -0.233 0.000 0.947 265 Q HN 0.697 nan 8.270 nan 0.000 0.462 266 R N -1.580 118.753 120.500 -0.278 0.000 2.466 266 R HA 0.256 3.474 4.340 -1.869 0.000 0.279 266 R C 0.622 176.816 176.300 -0.178 0.000 0.976 266 R CA 0.541 56.490 56.100 -0.252 0.000 1.081 266 R CB 0.151 30.218 30.300 -0.388 0.000 1.215 266 R HN 0.167 nan 8.270 nan 0.000 0.546 267 G N 0.822 109.537 108.800 -0.141 0.000 2.160 267 G HA2 -0.251 2.587 3.960 -1.869 0.000 0.251 267 G HA3 -0.251 2.587 3.960 -1.869 0.000 0.251 267 G C -0.119 174.735 174.900 -0.076 0.000 1.008 267 G CA 0.246 45.292 45.100 -0.090 0.000 0.724 267 G HN 0.222 nan 8.290 nan 0.000 0.514 268 V N 1.006 120.859 119.914 -0.101 0.000 2.394 268 V HA 0.485 3.483 4.120 -1.869 0.000 0.282 268 V C 1.000 177.077 176.094 -0.028 0.000 1.031 268 V CA -0.845 61.417 62.300 -0.064 0.000 0.881 268 V CB 1.795 33.562 31.823 -0.094 0.000 0.982 268 V HN 0.269 nan 8.190 nan 0.000 0.451 269 V N 6.293 126.220 119.914 0.020 0.000 2.655 269 V HA 0.204 3.202 4.120 -1.869 0.000 0.300 269 V C 0.245 176.381 176.094 0.070 0.000 1.044 269 V CA -0.026 62.311 62.300 0.062 0.000 1.095 269 V CB 1.254 33.143 31.823 0.110 0.000 0.952 269 V HN 0.745 nan 8.190 nan 0.000 0.485 270 V N 4.221 124.172 119.914 0.061 0.000 2.555 270 V HA 0.709 3.708 4.120 -1.869 0.000 0.302 270 V C -0.178 175.959 176.094 0.071 0.000 1.038 270 V CA -0.670 61.672 62.300 0.070 0.000 0.887 270 V CB 1.706 33.554 31.823 0.041 0.000 0.991 270 V HN 0.801 nan 8.190 nan 0.000 0.434 271 I N 0.738 121.369 120.570 0.102 0.000 2.953 271 I HA 0.505 3.554 4.170 -1.869 0.000 0.325 271 I C -2.540 173.662 176.117 0.142 0.000 1.421 271 I CA -1.800 59.552 61.300 0.086 0.000 0.845 271 I CB 1.214 39.254 38.000 0.066 0.000 2.186 271 I HN 0.417 nan 8.210 nan 0.000 0.604 272 P HA -0.015 nan 4.420 nan 0.000 0.265 272 P C -0.584 176.791 177.300 0.125 0.000 1.193 272 P CA 0.193 63.377 63.100 0.140 0.000 0.765 272 P CB 1.223 33.008 31.700 0.142 0.000 0.823 273 K N 2.343 122.786 120.400 0.071 0.000 2.159 273 K HA 0.469 3.668 4.320 -1.869 0.000 0.266 273 K C -1.055 175.521 176.600 -0.041 0.000 0.975 273 K CA -0.471 55.818 56.287 0.004 0.000 0.865 273 K CB 0.927 33.384 32.500 -0.072 0.000 1.087 273 K HN 0.471 nan 8.250 nan 0.000 0.446 274 S N 4.636 120.328 115.700 -0.015 0.000 2.562 274 S HA 0.470 3.819 4.470 -1.869 0.000 0.274 274 S C -0.880 173.869 174.600 0.250 0.000 1.160 274 S CA -0.628 57.586 58.200 0.023 0.000 0.933 274 S CB 0.457 63.696 63.200 0.065 0.000 1.100 274 S HN 0.582 nan 8.310 nan 0.000 0.468 275 F N 3.200 123.127 119.950 -0.038 0.000 2.772 275 F HA 0.333 3.735 4.527 -1.875 0.000 0.302 275 F C 0.977 176.755 175.800 -0.036 0.000 1.136 275 F CA -0.663 57.308 58.000 -0.048 0.000 1.322 275 F CB 0.478 39.445 39.000 -0.055 0.000 0.967 275 F HN 0.478 nan 8.300 nan 0.000 0.513 276 N N 1.840 120.631 118.700 0.151 0.000 2.417 276 N HA 0.099 3.717 4.740 -1.869 0.000 0.274 276 N C 0.749 176.295 175.510 0.061 0.000 0.987 276 N CA -0.217 52.882 53.050 0.081 0.000 0.912 276 N CB 1.902 40.424 38.487 0.058 0.000 1.177 276 N HN 0.221 nan 8.380 nan 0.000 0.490 277 L N 4.752 125.999 121.223 0.040 0.000 1.997 277 L HA -0.200 3.018 4.340 -1.869 0.000 0.216 277 L C 1.634 178.533 176.870 0.048 0.000 1.074 277 L CA 2.148 57.008 54.840 0.032 0.000 0.763 277 L CB -0.370 41.700 42.059 0.019 0.000 0.890 277 L HN 0.644 nan 8.230 nan 0.000 0.434 278 E N -0.639 119.589 120.200 0.046 0.000 2.072 278 E HA -0.116 3.113 4.350 -1.869 0.000 0.190 278 E C 2.328 178.969 176.600 0.069 0.000 0.982 278 E CA 1.209 57.641 56.400 0.053 0.000 0.803 278 E CB -0.199 29.525 29.700 0.039 0.000 0.755 278 E HN 0.438 nan 8.360 nan 0.000 0.453 279 R N 0.122 120.662 120.500 0.066 0.000 2.115 279 R HA 0.022 3.241 4.340 -1.869 0.000 0.230 279 R C 2.308 178.680 176.300 0.121 0.000 1.111 279 R CA 0.886 57.032 56.100 0.077 0.000 0.976 279 R CB -0.312 30.022 30.300 0.055 0.000 0.870 279 R HN 0.220 nan 8.270 nan 0.000 0.445 280 I N 1.147 121.789 120.570 0.119 0.000 2.208 280 I HA -0.314 2.735 4.170 -1.869 0.000 0.245 280 I C 2.049 178.339 176.117 0.289 0.000 1.097 280 I CA 1.570 62.964 61.300 0.155 0.000 1.363 280 I CB -0.188 37.840 38.000 0.046 0.000 1.051 280 I HN 0.140 nan 8.210 nan 0.000 0.413 281 K N 0.426 120.951 120.400 0.210 0.000 2.062 281 K HA -0.207 2.991 4.320 -1.869 0.000 0.205 281 K C 2.049 178.789 176.600 0.234 0.000 1.051 281 K CA 1.320 57.748 56.287 0.235 0.000 0.941 281 K CB -0.217 32.373 32.500 0.150 0.000 0.719 281 K HN 0.317 nan 8.250 nan 0.000 0.440 282 E N 1.470 121.768 120.200 0.162 0.000 2.070 282 E HA -0.245 2.984 4.350 -1.869 0.000 0.197 282 E C 1.572 178.247 176.600 0.124 0.000 1.004 282 E CA 1.459 57.929 56.400 0.116 0.000 0.805 282 E CB 0.025 29.770 29.700 0.076 0.000 0.744 282 E HN 0.209 nan 8.360 nan 0.000 0.451 283 N N -0.137 118.664 118.700 0.168 0.000 2.289 283 N HA -0.162 3.456 4.740 -1.869 0.000 0.184 283 N C 1.412 176.987 175.510 0.109 0.000 1.016 283 N CA 0.838 53.979 53.050 0.152 0.000 0.872 283 N CB -0.395 38.228 38.487 0.227 0.000 0.973 283 N HN 0.247 nan 8.380 nan 0.000 0.433 284 F N 1.704 121.655 119.950 0.002 0.000 2.615 284 F HA 0.083 3.475 4.527 -1.891 0.000 0.297 284 F C 0.588 176.338 175.800 -0.085 0.000 1.124 284 F CA 0.326 58.232 58.000 -0.157 0.000 1.451 284 F CB 0.179 39.082 39.000 -0.162 0.000 1.103 284 F HN -0.137 nan 8.300 nan 0.000 0.569 285 Q N 2.151 121.952 119.800 0.002 0.000 3.184 285 Q HA 0.179 3.397 4.340 -1.869 0.000 0.288 285 Q C 0.554 176.503 176.000 -0.085 0.000 1.412 285 Q CA 0.305 56.096 55.803 -0.020 0.000 0.991 285 Q CB -0.779 27.999 28.738 0.067 0.000 1.688 285 Q HN 0.691 nan 8.270 nan 0.000 0.554 286 I N -4.397 115.938 120.570 -0.391 0.000 3.621 286 I HA 0.299 3.347 4.170 -1.869 0.000 0.325 286 I C -0.343 175.304 176.117 -0.783 0.000 1.554 286 I CA -0.252 60.801 61.300 -0.412 0.000 1.053 286 I CB 0.118 37.779 38.000 -0.564 0.000 1.302 286 I HN -0.089 nan 8.210 nan 0.000 0.518 287 F N 1.582 121.425 119.950 -0.179 0.000 2.706 287 F HA 0.200 3.596 4.527 -1.885 0.000 0.313 287 F C 1.361 177.115 175.800 -0.077 0.000 1.096 287 F CA -0.399 57.481 58.000 -0.199 0.000 1.219 287 F CB 0.275 39.127 39.000 -0.246 0.000 1.051 287 F HN 0.191 nan 8.300 nan 0.000 0.568 288 D N 0.244 120.746 120.400 0.170 0.000 2.388 288 D HA 0.108 3.626 4.640 -1.869 0.000 0.221 288 D C 0.029 176.496 176.300 0.279 0.000 1.133 288 D CA 0.076 54.192 54.000 0.193 0.000 0.831 288 D CB -0.463 40.440 40.800 0.172 0.000 0.962 288 D HN 0.212 nan 8.370 nan 0.000 0.502 289 F N -0.836 119.083 119.950 -0.051 0.000 2.741 289 F HA 0.649 4.055 4.527 -1.868 0.000 0.311 289 F C -1.733 173.971 175.800 -0.160 0.000 1.149 289 F CA -1.327 56.627 58.000 -0.076 0.000 0.930 289 F CB 0.946 39.881 39.000 -0.109 0.000 1.312 289 F HN -0.114 nan 8.300 nan 0.000 0.450 290 S N 1.410 116.892 115.700 -0.363 0.000 2.541 290 S HA 0.787 4.136 4.470 -1.869 0.000 0.271 290 S C -1.519 172.900 174.600 -0.302 0.000 1.133 290 S CA -0.981 56.936 58.200 -0.471 0.000 0.876 290 S CB 1.601 64.667 63.200 -0.223 0.000 1.105 290 S HN 0.939 nan 8.310 nan 0.000 0.470 291 L N 2.782 123.836 121.223 -0.282 0.000 2.395 291 L HA 0.486 3.704 4.340 -1.869 0.000 0.269 291 L C 1.262 178.147 176.870 0.025 0.000 1.133 291 L CA -0.634 54.158 54.840 -0.081 0.000 0.812 291 L CB 1.194 43.231 42.059 -0.037 0.000 1.125 291 L HN 0.988 nan 8.230 nan 0.000 0.452 292 T N -2.084 112.539 114.554 0.115 0.000 2.813 292 T HA 0.096 3.325 4.350 -1.869 0.000 0.297 292 T C 0.897 175.635 174.700 0.064 0.000 1.036 292 T CA -0.571 61.583 62.100 0.090 0.000 1.044 292 T CB 0.837 69.770 68.868 0.109 0.000 0.993 292 T HN 0.673 nan 8.240 nan 0.000 0.535 293 E N 0.074 120.301 120.200 0.045 0.000 2.153 293 E HA -0.167 3.062 4.350 -1.869 0.000 0.194 293 E C 1.937 178.565 176.600 0.047 0.000 0.988 293 E CA 1.169 57.592 56.400 0.038 0.000 0.811 293 E CB -0.048 29.666 29.700 0.024 0.000 0.746 293 E HN 0.790 nan 8.360 nan 0.000 0.466 294 E N 1.383 121.613 120.200 0.050 0.000 2.072 294 E HA -0.159 3.070 4.350 -1.869 0.000 0.190 294 E C 1.601 178.235 176.600 0.057 0.000 0.982 294 E CA 1.206 57.633 56.400 0.046 0.000 0.803 294 E CB 0.096 29.821 29.700 0.041 0.000 0.755 294 E HN 0.266 nan 8.360 nan 0.000 0.453 295 E N -0.470 119.776 120.200 0.078 0.000 2.106 295 E HA -0.145 3.084 4.350 -1.869 0.000 0.192 295 E C 1.991 178.642 176.600 0.085 0.000 0.984 295 E CA 1.000 57.453 56.400 0.088 0.000 0.806 295 E CB -0.114 29.670 29.700 0.139 0.000 0.750 295 E HN 0.276 nan 8.360 nan 0.000 0.458 296 M N 0.926 120.593 119.600 0.113 0.000 2.149 296 M HA -0.157 3.201 4.480 -1.869 0.000 0.261 296 M C 1.923 178.323 176.300 0.166 0.000 1.064 296 M CA 1.597 57.012 55.300 0.193 0.000 1.102 296 M CB -0.594 32.095 32.600 0.149 0.000 1.369 296 M HN 0.012 nan 8.290 nan 0.000 0.408 297 K N -0.158 120.296 120.400 0.091 0.000 2.062 297 K HA -0.130 3.068 4.320 -1.869 0.000 0.205 297 K C 1.593 178.207 176.600 0.024 0.000 1.051 297 K CA 1.116 57.438 56.287 0.060 0.000 0.941 297 K CB -0.121 32.402 32.500 0.039 0.000 0.719 297 K HN 0.272 nan 8.250 nan 0.000 0.440 298 D N 0.993 121.402 120.400 0.014 0.000 2.178 298 D HA -0.101 3.418 4.640 -1.869 0.000 0.202 298 D C 1.892 178.159 176.300 -0.056 0.000 0.974 298 D CA 0.981 54.975 54.000 -0.009 0.000 0.841 298 D CB -0.032 40.771 40.800 0.005 0.000 0.953 298 D HN 0.194 nan 8.370 nan 0.000 0.478 299 I N 0.868 121.372 120.570 -0.109 0.000 2.233 299 I HA -0.162 2.886 4.170 -1.869 0.000 0.243 299 I C 2.475 178.360 176.117 -0.387 0.000 1.093 299 I CA 0.773 61.892 61.300 -0.303 0.000 1.380 299 I CB -0.115 37.572 38.000 -0.522 0.000 1.067 299 I HN -0.091 nan 8.210 nan 0.000 0.413 300 E N 1.234 121.281 120.200 -0.254 0.000 2.118 300 E HA -0.227 3.002 4.350 -1.869 0.000 0.195 300 E C 2.143 178.712 176.600 -0.051 0.000 0.992 300 E CA 1.368 57.724 56.400 -0.073 0.000 0.804 300 E CB -0.000 29.790 29.700 0.151 0.000 0.741 300 E HN 0.466 nan 8.360 nan 0.000 0.458 301 A N 0.536 123.330 122.820 -0.044 0.000 2.225 301 A HA -0.076 3.122 4.320 -1.869 0.000 0.215 301 A C 2.013 179.583 177.584 -0.024 0.000 1.164 301 A CA 0.474 52.494 52.037 -0.027 0.000 0.710 301 A CB -0.398 18.591 19.000 -0.018 0.000 0.780 301 A HN 0.201 nan 8.150 nan 0.000 0.473 302 L N -0.620 120.588 121.223 -0.025 0.000 2.492 302 L HA -0.005 3.213 4.340 -1.869 0.000 0.223 302 L C 0.896 177.814 176.870 0.080 0.000 1.132 302 L CA -0.264 54.604 54.840 0.046 0.000 0.850 302 L CB -0.655 41.459 42.059 0.092 0.000 0.966 302 L HN 0.395 nan 8.230 nan 0.000 0.454 303 N N 1.436 120.154 118.700 0.030 0.000 2.292 303 N HA -0.122 3.496 4.740 -1.869 0.000 0.258 303 N C 0.598 176.090 175.510 -0.030 0.000 1.261 303 N CA 0.927 53.986 53.050 0.015 0.000 0.845 303 N CB 0.536 38.985 38.487 -0.063 0.000 1.064 303 N HN 0.076 nan 8.380 nan 0.000 0.471 304 K N 1.711 122.094 120.400 -0.028 0.000 2.402 304 K HA 0.182 3.381 4.320 -1.869 0.000 0.203 304 K C -0.380 176.205 176.600 -0.025 0.000 1.077 304 K CA -0.325 55.913 56.287 -0.081 0.000 1.051 304 K CB 0.240 32.621 32.500 -0.199 0.000 0.907 304 K HN 0.563 nan 8.250 nan 0.000 0.554 305 N N 0.977 119.687 118.700 0.016 0.000 2.735 305 N HA -0.144 3.475 4.740 -1.869 0.000 0.248 305 N C -1.304 174.358 175.510 0.254 0.000 1.083 305 N CA 0.727 53.834 53.050 0.095 0.000 0.703 305 N CB -1.142 37.348 38.487 0.005 0.000 1.005 305 N HN -0.051 nan 8.380 nan 0.000 0.550 306 V N 0.826 120.880 119.914 0.233 0.000 2.483 306 V HA 0.350 3.348 4.120 -1.869 0.000 0.297 306 V C 0.611 176.565 176.094 -0.233 0.000 1.027 306 V CA -0.753 61.530 62.300 -0.028 0.000 0.855 306 V CB 2.172 33.907 31.823 -0.147 0.000 0.995 306 V HN 0.073 nan 8.190 nan 0.000 0.424 307 R N 2.982 123.199 120.500 -0.472 0.000 2.459 307 R HA 0.463 3.681 4.340 -1.869 0.000 0.281 307 R C 0.175 176.255 176.300 -0.367 0.000 1.050 307 R CA -0.243 55.457 56.100 -0.667 0.000 1.055 307 R CB 1.046 30.847 30.300 -0.832 0.000 1.045 307 R HN 0.660 nan 8.270 nan 0.000 0.495 308 F N 0.287 120.195 119.950 -0.069 0.000 2.569 308 F HA 0.073 3.477 4.527 -1.871 0.000 0.295 308 F C 0.628 176.415 175.800 -0.021 0.000 1.115 308 F CA 0.005 57.984 58.000 -0.035 0.000 1.450 308 F CB 0.868 39.860 39.000 -0.013 0.000 1.107 308 F HN 0.119 nan 8.300 nan 0.000 0.563 309 V N 0.800 120.832 119.914 0.197 0.000 2.284 309 V HA 0.158 3.156 4.120 -1.869 0.000 0.274 309 V C 0.154 176.362 176.094 0.189 0.000 1.023 309 V CA -0.417 62.068 62.300 0.308 0.000 0.808 309 V CB 0.895 33.043 31.823 0.541 0.000 1.035 309 V HN 0.205 nan 8.190 nan 0.000 0.445 310 E N 3.444 123.768 120.200 0.208 0.000 2.251 310 E HA 0.258 3.486 4.350 -1.869 0.000 0.194 310 E C 0.521 177.422 176.600 0.503 0.000 0.964 310 E CA 0.110 56.674 56.400 0.273 0.000 0.868 310 E CB 0.307 30.102 29.700 0.157 0.000 0.828 310 E HN 0.606 nan 8.360 nan 0.000 0.481 311 L N 1.320 122.731 121.223 0.315 0.000 3.634 311 L HA -0.257 2.961 4.340 -1.869 0.000 0.423 311 L C 0.984 177.885 176.870 0.052 0.000 1.253 311 L CA -0.335 54.598 54.840 0.155 0.000 0.885 311 L CB -1.691 40.607 42.059 0.399 0.000 1.789 311 L HN 0.259 nan 8.230 nan 0.000 0.904 312 L N -0.267 120.952 121.223 -0.006 0.000 2.187 312 L HA -0.230 2.989 4.340 -1.869 0.000 0.213 312 L C 2.680 179.415 176.870 -0.226 0.000 1.100 312 L CA 1.982 56.763 54.840 -0.099 0.000 0.765 312 L CB -0.410 41.626 42.059 -0.039 0.000 0.904 312 L HN 0.700 nan 8.230 nan 0.000 0.437 313 M N -1.920 117.454 119.600 -0.376 0.000 2.539 313 M HA -0.185 3.174 4.480 -1.869 0.000 0.261 313 M C 0.701 176.708 176.300 -0.489 0.000 1.069 313 M CA 1.641 56.654 55.300 -0.478 0.000 1.081 313 M CB -0.659 31.519 32.600 -0.704 0.000 1.412 313 M HN 0.303 nan 8.290 nan 0.000 0.482 314 W N 2.420 123.580 121.300 -0.234 0.000 2.599 314 W HA 0.319 3.856 4.660 -1.871 0.000 0.396 314 W C 1.610 177.954 176.519 -0.292 0.000 0.944 314 W CA -0.499 56.736 57.345 -0.184 0.000 2.042 314 W CB -0.826 28.561 29.460 -0.121 0.000 1.184 314 W HN 0.473 nan 8.180 nan 0.000 0.604 315 R N 1.052 121.306 120.500 -0.410 0.000 2.237 315 R HA -0.098 3.120 4.340 -1.869 0.000 0.219 315 R C 0.852 177.046 176.300 -0.177 0.000 1.080 315 R CA 1.796 57.318 56.100 -0.964 0.000 0.995 315 R CB -0.569 29.308 30.300 -0.706 0.000 0.875 315 R HN 0.001 nan 8.270 nan 0.000 0.462 316 D N -0.376 120.065 120.400 0.068 0.000 2.339 316 D HA -0.097 3.421 4.640 -1.869 0.000 0.217 316 D C 0.099 176.575 176.300 0.293 0.000 1.050 316 D CA -0.087 54.035 54.000 0.204 0.000 0.856 316 D CB -0.385 40.540 40.800 0.209 0.000 0.922 316 D HN 0.245 nan 8.370 nan 0.000 0.518 317 H N 1.827 120.968 119.070 0.119 0.000 2.683 317 H HA 0.110 3.545 4.556 -1.868 0.000 0.339 317 H C -1.593 173.738 175.328 0.005 0.000 1.081 317 H CA -1.282 54.678 56.048 -0.148 0.000 1.432 317 H CB 1.920 31.321 29.762 -0.603 0.000 1.462 317 H HN -0.238 nan 8.280 nan 0.000 0.557 318 P HA -0.150 nan 4.420 nan 0.000 0.217 318 P C 0.603 178.010 177.300 0.179 0.000 1.148 318 P CA 1.252 64.388 63.100 0.059 0.000 0.828 318 P CB 0.421 32.082 31.700 -0.065 0.000 0.783 319 E N -2.270 118.154 120.200 0.374 0.000 2.444 319 E HA 0.023 3.252 4.350 -1.869 0.000 0.191 319 E C 0.008 176.556 176.600 -0.087 0.000 1.041 319 E CA -0.555 55.874 56.400 0.049 0.000 0.883 319 E CB -0.742 28.896 29.700 -0.102 0.000 1.024 319 E HN 0.335 nan 8.360 nan 0.000 0.470 320 Y N 3.610 123.853 120.300 -0.095 0.000 2.805 320 Y HA -0.056 3.374 4.550 -1.868 0.000 0.331 320 Y C -1.314 174.392 175.900 -0.323 0.000 1.241 320 Y CA -1.131 56.815 58.100 -0.257 0.000 1.546 320 Y CB 0.844 39.175 38.460 -0.215 0.000 1.248 320 Y HN -0.022 nan 8.280 nan 0.000 0.559 321 P HA 0.003 nan 4.420 nan 0.000 0.257 321 P C 0.489 177.469 177.300 -0.533 0.000 1.241 321 P CA 0.933 63.593 63.100 -0.733 0.000 0.816 321 P CB 0.069 31.357 31.700 -0.688 0.000 1.150 322 F N -1.320 118.037 119.950 -0.987 0.000 2.693 322 F HA 0.140 3.544 4.527 -1.872 0.000 0.303 322 F C 2.306 178.022 175.800 -0.140 0.000 1.097 322 F CA -0.499 57.185 58.000 -0.527 0.000 1.330 322 F CB -0.260 38.424 39.000 -0.526 0.000 1.067 322 F HN -0.030 nan 8.300 nan 0.000 0.565 323 H N 0.240 119.426 119.070 0.192 0.000 2.343 323 H HA 0.005 3.440 4.556 -1.868 0.000 0.303 323 H C 0.358 175.763 175.328 0.128 0.000 1.068 323 H CA 0.717 56.901 56.048 0.226 0.000 1.359 323 H CB -0.430 29.458 29.762 0.211 0.000 1.402 323 H HN 0.136 nan 8.280 nan 0.000 0.515 324 D N 0.818 121.333 120.400 0.192 0.000 2.400 324 D HA -0.064 3.455 4.640 -1.869 0.000 0.238 324 D C 1.489 177.849 176.300 0.100 0.000 1.157 324 D CA 0.179 54.225 54.000 0.077 0.000 0.889 324 D CB 0.989 41.765 40.800 -0.039 0.000 1.199 324 D HN 0.299 nan 8.370 nan 0.000 0.436 325 E N 0.627 120.877 120.200 0.083 0.000 2.209 325 E HA -0.166 3.062 4.350 -1.869 0.000 0.196 325 E C -0.345 176.434 176.600 0.299 0.000 0.993 325 E CA 0.992 57.501 56.400 0.181 0.000 0.819 325 E CB 0.163 29.996 29.700 0.221 0.000 0.745 325 E HN 0.597 nan 8.360 nan 0.000 0.477 326 Y N 0.000 120.316 120.300 0.027 0.000 2.660 326 Y HA 0.000 3.427 4.550 -1.871 0.000 0.201 326 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 326 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758