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 2c1u_1_C DATA FIRST_RESID 4 DATA SEQUENCE AIDNGALREE AKGVFEAIPE KMTAIKQXXX XPEGVPLTAE KIELGKVLFF DATA SEQUENCE DPRMSSSGLI SCQTCHNVGL GGVDGLPTSI GHGWQKGPRN APTMLNAIFN DATA SEQUENCE AAQFWDGRAA DLAEQAKGPV QAGVXXSNTP DQVVKTINSM PEYVEAFKAA DATA SEQUENCE FPEEADPVTF DNFAAAIEQF EATLITPNSA FDRFLAGDDA AMTDQEKRGL DATA SEQUENCE QAFMETGCTA CHYGVNFGGQ DYHPFGLIAK PGAEVLPAGD TGRFEVTRTT DATA SEQUENCE DDEYVFRAAP LRNVALTAPY FHSGVVWELA EAVKIMSSAQ IGTELTDQQA DATA SEQUENCE EDITAFLGTL TGEQPVIDHP ILPVRTGTTP LPTPM 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.592 177.584 0.014 0.000 1.274 4 A CA 0.000 52.042 52.037 0.009 0.000 0.836 4 A CB 0.000 19.002 19.000 0.003 0.000 0.831 5 I N 1.398 121.975 120.570 0.012 0.000 2.730 5 I HA -0.209 3.961 4.170 -0.001 0.000 0.128 5 I C -0.079 176.064 176.117 0.042 0.000 0.882 5 I CA 1.430 62.744 61.300 0.023 0.000 2.783 5 I CB -1.087 36.916 38.000 0.004 0.000 0.550 5 I HN 0.639 nan 8.210 nan 0.000 0.352 6 D N 5.640 126.071 120.400 0.051 0.000 2.295 6 D HA 0.156 4.795 4.640 -0.001 0.000 0.248 6 D C 1.187 177.549 176.300 0.103 0.000 1.154 6 D CA -0.513 53.525 54.000 0.062 0.000 0.857 6 D CB 0.758 41.586 40.800 0.046 0.000 1.117 6 D HN 0.307 nan 8.370 nan 0.000 0.468 7 N N 3.106 121.885 118.700 0.131 0.000 2.069 7 N HA -0.116 4.623 4.740 -0.001 0.000 0.191 7 N C 1.881 177.508 175.510 0.194 0.000 1.031 7 N CA 1.334 54.529 53.050 0.241 0.000 0.852 7 N CB -0.469 38.153 38.487 0.224 0.000 1.018 7 N HN 0.672 nan 8.380 nan 0.000 0.423 8 G N 0.604 109.454 108.800 0.082 0.000 2.421 8 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.216 8 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.216 8 G C 1.652 176.581 174.900 0.049 0.000 1.171 8 G CA 1.248 46.364 45.100 0.027 0.000 0.775 8 G HN 0.461 nan 8.290 nan 0.000 0.543 9 A N 0.100 122.959 122.820 0.065 0.000 1.969 9 A HA 0.138 4.457 4.320 -0.001 0.000 0.218 9 A C 2.347 179.991 177.584 0.100 0.000 1.169 9 A CA 1.551 53.626 52.037 0.063 0.000 0.635 9 A CB -0.346 18.683 19.000 0.049 0.000 0.810 9 A HN 0.401 nan 8.150 nan 0.000 0.445 10 L N -0.264 121.054 121.223 0.157 0.000 2.027 10 L HA -0.070 4.269 4.340 -0.001 0.000 0.206 10 L C 2.491 179.544 176.870 0.305 0.000 1.074 10 L CA 2.239 57.209 54.840 0.217 0.000 0.745 10 L CB -0.482 41.719 42.059 0.236 0.000 0.898 10 L HN 0.470 nan 8.230 nan 0.000 0.433 11 R N -0.583 120.103 120.500 0.308 0.000 2.083 11 R HA -0.252 4.088 4.340 -0.001 0.000 0.237 11 R C 2.276 178.628 176.300 0.087 0.000 1.137 11 R CA 1.850 58.033 56.100 0.139 0.000 0.951 11 R CB -0.292 29.864 30.300 -0.239 0.000 0.851 11 R HN 0.434 nan 8.270 nan 0.000 0.434 12 E N 0.730 120.961 120.200 0.051 0.000 2.058 12 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 12 E C 1.763 178.394 176.600 0.051 0.000 0.997 12 E CA 2.062 58.481 56.400 0.032 0.000 0.801 12 E CB -0.125 29.584 29.700 0.015 0.000 0.746 12 E HN 0.517 nan 8.360 nan 0.000 0.450 13 E N -0.773 119.470 120.200 0.072 0.000 2.204 13 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 13 E C 1.789 178.432 176.600 0.071 0.000 0.989 13 E CA 0.850 57.280 56.400 0.051 0.000 0.824 13 E CB -0.163 29.565 29.700 0.046 0.000 0.756 13 E HN 0.328 nan 8.360 nan 0.000 0.477 14 A N 1.316 124.249 122.820 0.188 0.000 1.968 14 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 14 A C 2.057 179.799 177.584 0.264 0.000 1.169 14 A CA 0.837 53.086 52.037 0.353 0.000 0.638 14 A CB -0.186 19.203 19.000 0.648 0.000 0.812 14 A HN 0.045 nan 8.150 nan 0.000 0.446 15 K N -0.403 120.090 120.400 0.156 0.000 2.283 15 K HA -0.084 4.235 4.320 -0.001 0.000 0.202 15 K C 1.952 178.564 176.600 0.020 0.000 1.048 15 K CA 0.943 57.283 56.287 0.088 0.000 0.948 15 K CB -0.381 32.139 32.500 0.032 0.000 0.742 15 K HN 0.489 nan 8.250 nan 0.000 0.458 16 G N 0.495 109.285 108.800 -0.018 0.000 2.443 16 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.219 16 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.219 16 G C 1.350 176.166 174.900 -0.141 0.000 1.131 16 G CA 0.804 45.863 45.100 -0.069 0.000 0.775 16 G HN 0.268 nan 8.290 nan 0.000 0.547 17 V N -1.587 118.174 119.914 -0.254 0.000 3.473 17 V HA 0.518 4.637 4.120 -0.001 0.000 0.253 17 V C 0.045 175.849 176.094 -0.482 0.000 1.340 17 V CA -0.169 61.854 62.300 -0.461 0.000 1.103 17 V CB 0.043 31.446 31.823 -0.699 0.000 0.881 17 V HN 0.008 nan 8.190 nan 0.000 0.451 18 F N 1.246 121.199 119.950 0.004 0.000 2.585 18 F HA 0.782 5.309 4.527 -0.001 0.000 0.350 18 F C 0.146 175.983 175.800 0.062 0.000 1.074 18 F CA -1.144 56.835 58.000 -0.034 0.000 1.032 18 F CB 1.062 40.061 39.000 -0.001 0.000 1.330 18 F HN 0.105 nan 8.300 nan 0.000 0.495 19 E N 0.210 120.602 120.200 0.320 0.000 2.390 19 E HA 0.699 5.049 4.350 -0.001 0.000 0.277 19 E C -1.750 174.964 176.600 0.189 0.000 0.939 19 E CA -1.066 55.437 56.400 0.173 0.000 0.769 19 E CB 2.159 31.885 29.700 0.044 0.000 1.251 19 E HN 0.787 nan 8.360 nan 0.000 0.450 20 A N 3.617 126.494 122.820 0.095 0.000 2.371 20 A HA 0.389 4.708 4.320 -0.001 0.000 0.257 20 A C 0.191 177.777 177.584 0.002 0.000 1.089 20 A CA -0.559 51.523 52.037 0.075 0.000 0.794 20 A CB 0.214 19.221 19.000 0.012 0.000 1.029 20 A HN 0.534 nan 8.150 nan 0.000 0.488 21 I N 3.284 123.867 120.570 0.022 0.000 2.683 21 I HA 0.101 4.271 4.170 -0.001 0.000 0.286 21 I C -1.697 174.419 176.117 -0.003 0.000 1.175 21 I CA -1.509 59.782 61.300 -0.016 0.000 1.429 21 I CB -0.224 37.822 38.000 0.077 0.000 1.371 21 I HN 0.449 nan 8.210 nan 0.000 0.569 22 P HA 0.070 nan 4.420 nan 0.000 0.272 22 P C 0.511 177.838 177.300 0.046 0.000 1.223 22 P CA -0.147 62.965 63.100 0.021 0.000 0.784 22 P CB 1.125 32.851 31.700 0.043 0.000 0.923 23 E N 1.733 121.947 120.200 0.024 0.000 2.106 23 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 23 E C 0.404 177.015 176.600 0.019 0.000 0.984 23 E CA 1.460 57.870 56.400 0.017 0.000 0.806 23 E CB 0.155 29.857 29.700 0.005 0.000 0.750 23 E HN 0.347 nan 8.360 nan 0.000 0.458 24 K N -0.654 119.760 120.400 0.024 0.000 2.532 24 K HA 0.289 4.608 4.320 -0.001 0.000 0.265 24 K C -1.302 175.316 176.600 0.030 0.000 0.948 24 K CA -0.783 55.513 56.287 0.016 0.000 0.842 24 K CB 1.170 33.670 32.500 0.001 0.000 1.392 24 K HN -0.035 nan 8.250 nan 0.000 0.436 25 M N 2.247 121.857 119.600 0.016 0.000 2.404 25 M HA 0.241 4.720 4.480 -0.001 0.000 0.338 25 M C 0.658 176.955 176.300 -0.005 0.000 1.150 25 M CA -0.412 54.899 55.300 0.019 0.000 1.016 25 M CB 1.378 33.979 32.600 0.002 0.000 1.672 25 M HN 0.858 nan 8.290 nan 0.000 0.448 26 T N -1.976 112.578 114.554 -0.000 0.000 2.975 26 T HA 0.637 4.986 4.350 -0.001 0.000 0.257 26 T C 0.335 175.027 174.700 -0.013 0.000 1.003 26 T CA -0.045 62.049 62.100 -0.010 0.000 0.932 26 T CB 0.454 69.318 68.868 -0.006 0.000 1.087 26 T HN 0.750 nan 8.240 nan 0.000 0.512 27 A N 1.309 124.124 122.820 -0.007 0.000 2.610 27 A HA 0.824 5.143 4.320 -0.001 0.000 0.291 27 A C -1.344 176.235 177.584 -0.008 0.000 1.086 27 A CA -1.221 50.811 52.037 -0.009 0.000 0.677 27 A CB 1.118 20.118 19.000 -0.000 0.000 1.278 27 A HN 0.650 nan 8.150 nan 0.000 0.414 28 I N -2.842 117.719 120.570 -0.015 0.000 3.239 28 I HA 0.715 4.885 4.170 -0.001 0.000 0.314 28 I C 0.009 176.122 176.117 -0.006 0.000 1.126 28 I CA -1.238 60.051 61.300 -0.019 0.000 0.973 28 I CB 1.886 39.854 38.000 -0.054 0.000 1.252 28 I HN 0.742 nan 8.210 nan 0.000 0.463 29 K N 0.412 120.809 120.400 -0.005 0.000 3.071 29 K HA -0.201 4.119 4.320 -0.001 0.000 0.265 29 K C -0.194 176.413 176.600 0.011 0.000 1.060 29 K CA 0.681 56.970 56.287 0.002 0.000 0.767 29 K CB -1.397 31.103 32.500 0.000 0.000 1.241 29 K HN 0.687 nan 8.250 nan 0.000 0.486 36 E N 1.045 121.250 120.200 0.009 0.000 2.427 36 E HA 0.326 4.675 4.350 -0.001 0.000 0.196 36 E C 1.085 177.690 176.600 0.008 0.000 1.028 36 E CA 0.755 57.159 56.400 0.008 0.000 0.864 36 E CB -0.067 29.637 29.700 0.006 0.000 0.813 36 E HN 0.461 nan 8.360 nan 0.000 0.514 37 G N 0.940 109.746 108.800 0.010 0.000 2.601 37 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.261 37 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.261 37 G C -0.070 174.835 174.900 0.009 0.000 1.289 37 G CA -0.199 44.907 45.100 0.010 0.000 0.920 37 G HN 0.132 nan 8.290 nan 0.000 0.571 38 V N 3.012 122.929 119.914 0.006 0.000 2.364 38 V HA 0.439 4.558 4.120 -0.001 0.000 0.272 38 V C -1.683 174.408 176.094 -0.006 0.000 1.036 38 V CA -0.935 61.368 62.300 0.005 0.000 0.880 38 V CB 1.467 33.297 31.823 0.011 0.000 0.991 38 V HN 0.598 nan 8.190 nan 0.000 0.460 39 P HA 0.085 nan 4.420 nan 0.000 0.264 39 P C -0.272 177.009 177.300 -0.032 0.000 1.193 39 P CA 0.091 63.180 63.100 -0.019 0.000 0.763 39 P CB 0.389 32.077 31.700 -0.019 0.000 0.810 40 L N 3.127 124.327 121.223 -0.037 0.000 2.410 40 L HA 0.266 4.606 4.340 -0.001 0.000 0.273 40 L C 1.145 177.981 176.870 -0.058 0.000 1.152 40 L CA 0.179 54.989 54.840 -0.051 0.000 0.855 40 L CB 0.189 42.218 42.059 -0.049 0.000 1.129 40 L HN 0.434 nan 8.230 nan 0.000 0.463 41 T N -0.583 113.923 114.554 -0.080 0.000 2.885 41 T HA 0.530 4.880 4.350 -0.001 0.000 0.285 41 T C 0.890 175.535 174.700 -0.092 0.000 1.019 41 T CA -0.241 61.807 62.100 -0.088 0.000 1.010 41 T CB 2.033 70.834 68.868 -0.113 0.000 1.022 41 T HN 0.567 nan 8.240 nan 0.000 0.466 42 A N 1.550 124.323 122.820 -0.078 0.000 1.917 42 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 42 A C 2.021 179.547 177.584 -0.097 0.000 1.182 42 A CA 1.959 53.953 52.037 -0.072 0.000 0.633 42 A CB -1.026 17.939 19.000 -0.059 0.000 0.819 42 A HN 0.922 nan 8.150 nan 0.000 0.448 43 E N -0.079 120.046 120.200 -0.124 0.000 2.106 43 E HA -0.114 4.236 4.350 -0.001 0.000 0.192 43 E C 2.022 178.489 176.600 -0.220 0.000 0.984 43 E CA 1.489 57.793 56.400 -0.160 0.000 0.806 43 E CB -0.129 29.468 29.700 -0.171 0.000 0.750 43 E HN 0.666 nan 8.360 nan 0.000 0.458 44 K N 0.013 120.264 120.400 -0.249 0.000 2.076 44 K HA 0.050 4.369 4.320 -0.001 0.000 0.204 44 K C 2.115 178.618 176.600 -0.161 0.000 1.051 44 K CA 0.721 56.837 56.287 -0.285 0.000 0.949 44 K CB -0.049 32.266 32.500 -0.308 0.000 0.726 44 K HN 0.072 nan 8.250 nan 0.000 0.443 45 I N 1.369 121.879 120.570 -0.101 0.000 2.163 45 I HA -0.274 3.895 4.170 -0.001 0.000 0.243 45 I C 2.510 178.594 176.117 -0.056 0.000 1.085 45 I CA 1.177 62.466 61.300 -0.017 0.000 1.347 45 I CB -0.137 37.866 38.000 0.004 0.000 1.044 45 I HN 0.186 nan 8.210 nan 0.000 0.408 46 E N 0.534 120.672 120.200 -0.103 0.000 2.058 46 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 46 E C 2.115 178.615 176.600 -0.167 0.000 0.997 46 E CA 1.357 57.675 56.400 -0.137 0.000 0.801 46 E CB -0.385 29.246 29.700 -0.115 0.000 0.746 46 E HN 0.288 nan 8.360 nan 0.000 0.450 47 L N 0.553 121.676 121.223 -0.167 0.000 2.017 47 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 47 L C 2.207 178.981 176.870 -0.160 0.000 1.073 47 L CA 2.431 57.170 54.840 -0.167 0.000 0.745 47 L CB -1.133 40.757 42.059 -0.280 0.000 0.894 47 L HN 0.130 nan 8.230 nan 0.000 0.432 48 G N -0.565 108.135 108.800 -0.166 0.000 2.469 48 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.219 48 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.219 48 G C 1.739 176.469 174.900 -0.282 0.000 1.150 48 G CA 1.095 46.117 45.100 -0.130 0.000 0.763 48 G HN 0.491 nan 8.290 nan 0.000 0.561 49 K N -0.057 119.972 120.400 -0.618 0.000 2.026 49 K HA -0.034 4.285 4.320 -0.001 0.000 0.208 49 K C 2.616 179.052 176.600 -0.273 0.000 1.048 49 K CA 1.317 56.956 56.287 -1.079 0.000 0.929 49 K CB -0.279 31.621 32.500 -0.999 0.000 0.713 49 K HN 0.181 nan 8.250 nan 0.000 0.439 50 V N 1.902 121.719 119.914 -0.161 0.000 2.287 50 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 50 V C 2.342 178.539 176.094 0.172 0.000 1.053 50 V CA 1.797 64.103 62.300 0.011 0.000 1.027 50 V CB -0.431 31.389 31.823 -0.004 0.000 0.646 50 V HN 0.322 nan 8.190 nan 0.000 0.447 51 L N -1.401 119.906 121.223 0.140 0.000 2.093 51 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 51 L C 2.347 179.286 176.870 0.115 0.000 1.085 51 L CA 1.634 56.563 54.840 0.149 0.000 0.755 51 L CB -0.617 41.382 42.059 -0.101 0.000 0.904 51 L HN 0.319 nan 8.230 nan 0.000 0.435 52 F N -0.040 119.865 119.950 -0.076 0.000 2.171 52 F HA -0.224 4.303 4.527 -0.001 0.000 0.300 52 F C 1.837 177.559 175.800 -0.131 0.000 1.090 52 F CA 1.523 59.466 58.000 -0.096 0.000 1.293 52 F CB -0.054 38.887 39.000 -0.097 0.000 1.013 52 F HN -0.085 nan 8.300 nan 0.000 0.486 53 F N -0.584 119.413 119.950 0.079 0.000 2.765 53 F HA 0.103 4.630 4.527 -0.001 0.000 0.302 53 F C 0.582 176.416 175.800 0.056 0.000 1.111 53 F CA -0.062 57.950 58.000 0.019 0.000 1.359 53 F CB -0.211 38.720 39.000 -0.116 0.000 1.097 53 F HN -0.240 nan 8.300 nan 0.000 0.577 54 D N 2.027 122.563 120.400 0.226 0.000 2.365 54 D HA 0.113 4.753 4.640 -0.001 0.000 0.237 54 D C -1.676 174.729 176.300 0.176 0.000 1.190 54 D CA -2.333 51.810 54.000 0.238 0.000 0.867 54 D CB 1.341 42.342 40.800 0.335 0.000 1.050 54 D HN 0.012 nan 8.370 nan 0.000 0.491 55 P HA -0.017 nan 4.420 nan 0.000 0.233 55 P C 0.770 178.132 177.300 0.103 0.000 1.167 55 P CA 0.334 63.496 63.100 0.103 0.000 0.770 55 P CB 0.373 32.129 31.700 0.093 0.000 0.837 56 R N -0.972 119.607 120.500 0.131 0.000 2.323 56 R HA 0.183 4.523 4.340 -0.001 0.000 0.198 56 R C 1.711 178.076 176.300 0.107 0.000 0.988 56 R CA 0.349 56.517 56.100 0.115 0.000 1.041 56 R CB -0.445 29.936 30.300 0.135 0.000 0.926 56 R HN 0.103 nan 8.270 nan 0.000 0.476 57 M N 0.393 120.073 119.600 0.134 0.000 2.619 57 M HA 0.028 4.508 4.480 -0.001 0.000 0.251 57 M C 0.763 177.111 176.300 0.079 0.000 1.106 57 M CA 0.558 55.934 55.300 0.126 0.000 1.086 57 M CB -0.440 32.317 32.600 0.263 0.000 1.465 57 M HN -0.028 nan 8.290 nan 0.000 0.506 58 S N -1.418 114.321 115.700 0.065 0.000 2.690 58 S HA 0.413 4.882 4.470 -0.001 0.000 0.291 58 S C 1.106 175.721 174.600 0.024 0.000 1.138 58 S CA -0.600 57.623 58.200 0.038 0.000 1.013 58 S CB 1.830 65.049 63.200 0.031 0.000 1.053 58 S HN 0.174 nan 8.310 nan 0.000 0.539 59 S N 1.537 117.244 115.700 0.011 0.000 2.383 59 S HA -0.106 4.363 4.470 -0.001 0.000 0.227 59 S C 2.139 176.747 174.600 0.013 0.000 1.026 59 S CA 1.384 59.588 58.200 0.007 0.000 0.981 59 S CB -0.681 62.518 63.200 -0.001 0.000 0.818 59 S HN 0.980 nan 8.310 nan 0.000 0.472 60 S N 0.803 116.512 115.700 0.015 0.000 2.453 60 S HA 0.209 4.678 4.470 -0.001 0.000 0.231 60 S C 1.727 176.342 174.600 0.025 0.000 1.005 60 S CA 1.017 59.227 58.200 0.017 0.000 0.949 60 S CB -0.525 62.684 63.200 0.014 0.000 0.774 60 S HN 0.857 nan 8.310 nan 0.000 0.510 61 G N 0.700 109.520 108.800 0.033 0.000 2.179 61 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.260 61 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.260 61 G C 0.513 175.442 174.900 0.048 0.000 0.977 61 G CA 0.553 45.680 45.100 0.045 0.000 0.641 61 G HN 0.558 nan 8.290 nan 0.000 0.533 62 L N -0.159 121.087 121.223 0.038 0.000 2.556 62 L HA 0.415 4.755 4.340 -0.001 0.000 0.226 62 L C 0.555 177.444 176.870 0.032 0.000 1.089 62 L CA 0.026 54.888 54.840 0.037 0.000 0.864 62 L CB 0.236 42.312 42.059 0.027 0.000 1.067 62 L HN 0.122 nan 8.230 nan 0.000 0.477 63 I N -0.156 120.429 120.570 0.024 0.000 2.404 63 I HA 0.296 4.465 4.170 -0.001 0.000 0.293 63 I C 0.248 176.367 176.117 0.003 0.000 0.992 63 I CA -0.155 61.147 61.300 0.003 0.000 1.149 63 I CB 1.403 39.397 38.000 -0.010 0.000 1.315 63 I HN -0.005 nan 8.210 nan 0.000 0.446 64 S N 3.629 119.308 115.700 -0.035 0.000 2.715 64 S HA 0.374 4.844 4.470 -0.001 0.000 0.307 64 S C 1.109 175.586 174.600 -0.205 0.000 1.119 64 S CA -0.664 57.490 58.200 -0.077 0.000 0.937 64 S CB 1.449 64.605 63.200 -0.073 0.000 1.150 64 S HN 0.658 nan 8.310 nan 0.000 0.521 65 C N 0.759 119.848 119.300 -0.351 0.000 2.401 65 C HA -0.100 4.359 4.460 -0.001 0.000 0.276 65 C C 2.875 177.440 174.990 -0.708 0.000 1.233 65 C CA 1.529 60.217 59.018 -0.550 0.000 1.753 65 C CB -1.709 25.419 27.740 -1.021 0.000 2.029 65 C HN 1.060 nan 8.230 nan 0.000 0.478 66 Q N 1.530 120.779 119.800 -0.919 0.000 2.226 66 Q HA -0.147 4.193 4.340 -0.001 0.000 0.204 66 Q C 1.804 177.684 176.000 -0.200 0.000 0.975 66 Q CA 2.426 57.883 55.803 -0.578 0.000 0.866 66 Q CB -0.756 27.558 28.738 -0.707 0.000 0.915 66 Q HN 0.637 nan 8.270 nan 0.000 0.440 67 T N -0.876 113.581 114.554 -0.162 0.000 2.665 67 T HA -0.189 4.160 4.350 -0.001 0.000 0.268 67 T C 1.619 176.265 174.700 -0.090 0.000 1.035 67 T CA 1.608 63.661 62.100 -0.078 0.000 1.151 67 T CB -0.507 68.324 68.868 -0.062 0.000 0.862 67 T HN 0.447 nan 8.240 nan 0.000 0.438 68 C N -0.101 119.102 119.300 -0.160 0.000 2.865 68 C HA 0.181 4.640 4.460 -0.001 0.000 0.280 68 C C 1.079 175.867 174.990 -0.337 0.000 1.255 68 C CA -0.483 58.384 59.018 -0.252 0.000 1.705 68 C CB -0.552 26.967 27.740 -0.369 0.000 2.080 68 C HN 0.566 nan 8.230 nan 0.000 0.591 69 H N 0.942 120.001 119.070 -0.017 0.000 2.500 69 H HA 0.188 4.743 4.556 -0.001 0.000 0.243 69 H C -0.148 175.248 175.328 0.114 0.000 1.318 69 H CA -0.178 55.913 56.048 0.070 0.000 1.077 69 H CB -0.323 29.524 29.762 0.141 0.000 1.748 69 H HN 0.312 nan 8.280 nan 0.000 0.556 70 N N 2.183 120.965 118.700 0.137 0.000 2.434 70 N HA -0.066 4.674 4.740 -0.001 0.000 0.268 70 N C 1.547 177.153 175.510 0.161 0.000 1.256 70 N CA 0.145 53.273 53.050 0.130 0.000 0.914 70 N CB 1.087 39.627 38.487 0.088 0.000 1.088 70 N HN 0.220 nan 8.380 nan 0.000 0.478 71 V N 2.441 122.476 119.914 0.203 0.000 2.913 71 V HA 0.061 4.180 4.120 -0.001 0.000 0.260 71 V C 1.711 177.889 176.094 0.139 0.000 1.098 71 V CA 1.765 64.166 62.300 0.168 0.000 1.121 71 V CB -0.799 31.152 31.823 0.213 0.000 0.714 71 V HN 0.569 nan 8.190 nan 0.000 0.487 72 G N -0.415 108.475 108.800 0.150 0.000 2.838 72 G HA2 0.222 4.181 3.960 -0.001 0.000 0.210 72 G HA3 0.222 4.181 3.960 -0.001 0.000 0.210 72 G C 1.023 175.974 174.900 0.085 0.000 1.153 72 G CA 0.000 45.170 45.100 0.116 0.000 0.778 72 G HN 0.514 nan 8.290 nan 0.000 0.539 73 L N 0.830 122.103 121.223 0.084 0.000 3.062 73 L HA 0.337 4.677 4.340 -0.001 0.000 0.255 73 L C 1.421 178.325 176.870 0.056 0.000 1.274 73 L CA 0.142 55.021 54.840 0.065 0.000 1.047 73 L CB 0.373 42.470 42.059 0.064 0.000 1.402 73 L HN 0.265 nan 8.230 nan 0.000 0.550 74 G N -0.416 108.415 108.800 0.051 0.000 2.147 74 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.244 74 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.244 74 G C 0.910 175.839 174.900 0.048 0.000 1.005 74 G CA 0.187 45.308 45.100 0.036 0.000 0.713 74 G HN 0.725 nan 8.290 nan 0.000 0.515 75 G N -2.783 106.063 108.800 0.076 0.000 2.153 75 G HA2 0.120 4.080 3.960 -0.001 0.000 0.252 75 G HA3 0.120 4.080 3.960 -0.001 0.000 0.252 75 G C 0.968 175.971 174.900 0.172 0.000 0.994 75 G CA 1.633 46.805 45.100 0.119 0.000 0.698 75 G HN 2.409 nan 8.290 nan 0.000 0.521 76 V N -4.206 115.776 119.914 0.112 0.000 3.156 76 V HA 0.883 5.003 4.120 -0.001 0.000 0.310 76 V C 0.665 176.777 176.094 0.031 0.000 1.234 76 V CA 0.176 62.520 62.300 0.073 0.000 1.065 76 V CB 1.861 33.716 31.823 0.052 0.000 1.088 76 V HN 0.173 nan 8.190 nan 0.000 0.451 77 D N -0.555 119.840 120.400 -0.007 0.000 2.379 77 D HA 0.281 4.920 4.640 -0.001 0.000 0.208 77 D C 1.389 177.706 176.300 0.028 0.000 1.065 77 D CA 0.753 54.754 54.000 0.002 0.000 0.848 77 D CB 0.356 41.140 40.800 -0.027 0.000 0.949 77 D HN 1.884 nan 8.370 nan 0.000 0.509 78 G N 0.266 109.079 108.800 0.021 0.000 2.153 78 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.252 78 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.252 78 G C -0.080 174.879 174.900 0.099 0.000 0.994 78 G CA 0.555 45.686 45.100 0.051 0.000 0.698 78 G HN 0.409 nan 8.290 nan 0.000 0.521 79 L N -1.134 120.113 121.223 0.039 0.000 2.322 79 L HA 0.452 4.791 4.340 -0.001 0.000 0.269 79 L C -1.011 175.838 176.870 -0.034 0.000 1.012 79 L CA -2.548 52.334 54.840 0.071 0.000 0.815 79 L CB 1.544 43.639 42.059 0.060 0.000 1.295 79 L HN -0.173 nan 8.230 nan 0.000 0.438 80 P HA -0.090 nan 4.420 nan 0.000 0.214 80 P C 0.077 177.323 177.300 -0.090 0.000 1.163 80 P CA 1.224 64.253 63.100 -0.118 0.000 0.883 80 P CB 0.165 31.849 31.700 -0.027 0.000 0.788 81 T N -5.146 109.391 114.554 -0.028 0.000 2.843 81 T HA 0.678 5.028 4.350 -0.001 0.000 0.302 81 T C -0.767 173.944 174.700 0.017 0.000 1.232 81 T CA -0.681 61.415 62.100 -0.008 0.000 1.009 81 T CB 2.001 70.863 68.868 -0.010 0.000 1.254 81 T HN 0.085 nan 8.240 nan 0.000 0.504 82 S N 0.184 115.908 115.700 0.039 0.000 2.671 82 S HA 0.775 5.244 4.470 -0.001 0.000 0.277 82 S C -1.361 173.280 174.600 0.067 0.000 1.165 82 S CA -1.150 57.072 58.200 0.037 0.000 0.822 82 S CB 1.185 64.390 63.200 0.008 0.000 1.150 82 S HN 0.880 nan 8.310 nan 0.000 0.479 83 I N 1.331 121.931 120.570 0.051 0.000 2.420 83 I HA 0.492 4.661 4.170 -0.001 0.000 0.282 83 I C 0.685 176.815 176.117 0.022 0.000 1.019 83 I CA -0.643 60.700 61.300 0.072 0.000 1.130 83 I CB 1.550 39.591 38.000 0.067 0.000 1.262 83 I HN 1.043 nan 8.210 nan 0.000 0.454 84 G N 5.124 113.924 108.800 -0.001 0.000 3.079 84 G HA2 0.211 4.171 3.960 -0.001 0.000 0.233 84 G HA3 0.211 4.171 3.960 -0.001 0.000 0.233 84 G C 0.327 174.966 174.900 -0.435 0.000 1.062 84 G CA 0.083 45.046 45.100 -0.228 0.000 0.809 84 G HN 0.541 nan 8.290 nan 0.000 0.535 85 H N -0.892 118.292 119.070 0.191 0.000 2.771 85 H HA 0.307 4.863 4.556 -0.001 0.000 0.361 85 H C 1.158 176.625 175.328 0.232 0.000 1.108 85 H CA -0.211 55.975 56.048 0.231 0.000 1.201 85 H CB 1.789 31.726 29.762 0.292 0.000 1.681 85 H HN 0.048 nan 8.280 nan 0.000 0.534 86 G N 0.968 109.965 108.800 0.329 0.000 2.503 86 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.221 86 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.221 86 G C 1.290 176.342 174.900 0.253 0.000 1.131 86 G CA 0.456 45.696 45.100 0.233 0.000 0.756 86 G HN 0.673 nan 8.290 nan 0.000 0.572 87 W N 1.288 122.707 121.300 0.199 0.000 2.402 87 W HA 0.121 4.780 4.660 -0.001 0.000 0.286 87 W C 1.498 178.078 176.519 0.102 0.000 1.221 87 W CA 0.480 57.894 57.345 0.114 0.000 1.257 87 W CB 0.083 29.629 29.460 0.144 0.000 1.120 87 W HN 0.184 nan 8.180 nan 0.000 0.551 88 Q N 1.758 121.795 119.800 0.396 0.000 2.264 88 Q HA -0.099 4.240 4.340 -0.001 0.000 0.296 88 Q C 1.233 177.293 176.000 0.100 0.000 1.103 88 Q CA 0.296 56.276 55.803 0.294 0.000 0.967 88 Q CB 0.497 29.418 28.738 0.305 0.000 1.090 88 Q HN 0.035 nan 8.270 nan 0.000 0.379 89 K N 1.393 121.813 120.400 0.032 0.000 2.288 89 K HA 0.000 4.320 4.320 -0.001 0.000 0.201 89 K C 0.821 177.440 176.600 0.031 0.000 1.048 89 K CA 0.763 57.036 56.287 -0.024 0.000 0.956 89 K CB 0.205 32.670 32.500 -0.059 0.000 0.746 89 K HN 0.705 nan 8.250 nan 0.000 0.461 90 G N 0.865 109.716 108.800 0.086 0.000 2.788 90 G HA2 0.427 4.387 3.960 -0.001 0.000 0.293 90 G HA3 0.427 4.387 3.960 -0.001 0.000 0.293 90 G C -3.130 171.836 174.900 0.110 0.000 1.392 90 G CA -1.135 44.015 45.100 0.084 0.000 0.810 90 G HN -0.243 nan 8.290 nan 0.000 0.508 91 P HA 0.342 nan 4.420 nan 0.000 0.268 91 P C -0.578 176.775 177.300 0.088 0.000 1.204 91 P CA -0.004 63.146 63.100 0.082 0.000 0.768 91 P CB 0.641 32.371 31.700 0.050 0.000 0.842 92 R N 1.783 122.346 120.500 0.106 0.000 2.808 92 R HA 0.329 4.668 4.340 -0.001 0.000 0.272 92 R C -0.183 176.164 176.300 0.078 0.000 0.995 92 R CA -0.933 55.206 56.100 0.065 0.000 0.917 92 R CB 1.406 31.813 30.300 0.178 0.000 1.217 92 R HN 0.469 nan 8.270 nan 0.000 0.471 93 N N 1.053 119.753 118.700 -0.000 0.000 2.468 93 N HA 0.038 4.778 4.740 -0.001 0.000 0.265 93 N C -0.740 174.988 175.510 0.364 0.000 1.199 93 N CA 0.150 53.259 53.050 0.099 0.000 0.928 93 N CB 0.929 39.420 38.487 0.006 0.000 1.059 93 N HN 0.565 nan 8.380 nan 0.000 0.467 94 A N 5.379 128.325 122.820 0.210 0.000 2.492 94 A HA 0.281 4.601 4.320 -0.001 0.000 0.254 94 A C -2.059 175.681 177.584 0.260 0.000 1.091 94 A CA -1.005 51.156 52.037 0.208 0.000 0.768 94 A CB 0.057 19.014 19.000 -0.073 0.000 1.028 94 A HN 0.564 nan 8.150 nan 0.000 0.498 95 P HA 0.186 nan 4.420 nan 0.000 0.276 95 P C 0.198 177.610 177.300 0.187 0.000 1.244 95 P CA -0.224 62.959 63.100 0.139 0.000 0.801 95 P CB 0.539 32.183 31.700 -0.094 0.000 1.006 96 T N 1.280 115.889 114.554 0.091 0.000 2.928 96 T HA 0.046 4.396 4.350 -0.001 0.000 0.305 96 T C 1.365 176.073 174.700 0.013 0.000 1.035 96 T CA -0.103 62.049 62.100 0.087 0.000 1.145 96 T CB -0.205 68.679 68.868 0.027 0.000 0.963 96 T HN 0.266 nan 8.240 nan 0.000 0.545 97 M N 5.164 124.772 119.600 0.014 0.000 2.374 97 M HA 0.209 4.688 4.480 -0.001 0.000 0.264 97 M C 0.370 176.571 176.300 -0.165 0.000 1.067 97 M CA 1.102 56.322 55.300 -0.134 0.000 1.103 97 M CB -0.445 32.091 32.600 -0.107 0.000 1.402 97 M HN 0.588 nan 8.290 nan 0.000 0.444 98 L N 2.185 123.344 121.223 -0.108 0.000 2.513 98 L HA -0.014 4.325 4.340 -0.001 0.000 0.272 98 L C 0.655 177.459 176.870 -0.110 0.000 1.187 98 L CA -0.183 54.586 54.840 -0.118 0.000 0.895 98 L CB -0.326 41.693 42.059 -0.068 0.000 1.147 98 L HN 0.489 nan 8.230 nan 0.000 0.483 99 N N 1.272 119.889 118.700 -0.139 0.000 2.857 99 N HA -0.275 4.464 4.740 -0.001 0.000 0.242 99 N C 1.190 176.601 175.510 -0.165 0.000 0.983 99 N CA 1.242 54.239 53.050 -0.087 0.000 0.934 99 N CB -0.814 37.740 38.487 0.113 0.000 1.115 99 N HN 0.836 nan 8.380 nan 0.000 0.593 100 A N 0.755 123.445 122.820 -0.217 0.000 1.978 100 A HA -0.080 4.239 4.320 -0.001 0.000 0.220 100 A C 2.262 179.678 177.584 -0.280 0.000 1.170 100 A CA 1.566 53.470 52.037 -0.223 0.000 0.636 100 A CB -0.390 18.468 19.000 -0.236 0.000 0.810 100 A HN 0.309 nan 8.150 nan 0.000 0.448 101 I N -1.388 118.929 120.570 -0.422 0.000 2.381 101 I HA -0.243 3.926 4.170 -0.001 0.000 0.255 101 I C 1.310 177.170 176.117 -0.428 0.000 1.140 101 I CA 1.404 62.407 61.300 -0.494 0.000 1.404 101 I CB -0.264 37.334 38.000 -0.671 0.000 1.075 101 I HN 0.316 nan 8.210 nan 0.000 0.433 102 F N -0.029 119.861 119.950 -0.100 0.000 2.765 102 F HA 0.199 4.726 4.527 -0.001 0.000 0.302 102 F C 0.772 176.516 175.800 -0.093 0.000 1.111 102 F CA -0.376 57.578 58.000 -0.078 0.000 1.359 102 F CB -0.942 38.027 39.000 -0.052 0.000 1.097 102 F HN -0.016 nan 8.300 nan 0.000 0.577 103 N N 0.956 119.653 118.700 -0.005 0.000 2.406 103 N HA 0.254 4.993 4.740 -0.001 0.000 0.251 103 N C 1.171 176.625 175.510 -0.095 0.000 1.069 103 N CA 0.244 53.248 53.050 -0.076 0.000 0.947 103 N CB 1.526 39.923 38.487 -0.150 0.000 1.111 103 N HN 0.108 nan 8.380 nan 0.000 0.497 104 A N 2.096 124.874 122.820 -0.070 0.000 1.969 104 A HA 0.104 4.424 4.320 -0.001 0.000 0.218 104 A C 1.025 178.559 177.584 -0.083 0.000 1.169 104 A CA 0.922 52.925 52.037 -0.056 0.000 0.635 104 A CB -0.042 18.947 19.000 -0.018 0.000 0.810 104 A HN 0.624 nan 8.150 nan 0.000 0.445 105 A N -0.495 122.229 122.820 -0.159 0.000 2.289 105 A HA 0.556 4.876 4.320 -0.001 0.000 0.298 105 A C 0.455 177.908 177.584 -0.218 0.000 1.208 105 A CA -0.391 51.517 52.037 -0.214 0.000 0.845 105 A CB 0.481 19.091 19.000 -0.649 0.000 1.125 105 A HN 0.469 nan 8.150 nan 0.000 0.517 106 Q N 1.026 120.740 119.800 -0.144 0.000 2.378 106 Q HA 0.241 4.580 4.340 -0.001 0.000 0.216 106 Q C -1.000 174.629 176.000 -0.619 0.000 0.892 106 Q CA 0.526 56.060 55.803 -0.448 0.000 0.931 106 Q CB 0.558 28.894 28.738 -0.670 0.000 1.086 106 Q HN 0.781 nan 8.270 nan 0.000 0.528 107 F N -2.354 117.584 119.950 -0.022 0.000 2.556 107 F HA 0.239 4.765 4.527 -0.001 0.000 0.327 107 F C 0.364 176.297 175.800 0.221 0.000 1.059 107 F CA -1.208 56.811 58.000 0.032 0.000 0.953 107 F CB 0.695 39.604 39.000 -0.150 0.000 1.227 107 F HN -0.083 nan 8.300 nan 0.000 0.478 108 W N 0.587 122.123 121.300 0.393 0.000 2.358 108 W HA -0.102 4.558 4.660 -0.001 0.000 0.303 108 W C 0.247 176.961 176.519 0.326 0.000 1.208 108 W CA 1.554 59.114 57.345 0.358 0.000 1.274 108 W CB 0.242 29.921 29.460 0.365 0.000 1.138 108 W HN 0.489 nan 8.180 nan 0.000 0.515 109 D N -2.639 118.032 120.400 0.453 0.000 2.742 109 D HA 0.484 5.124 4.640 -0.001 0.000 0.262 109 D C -0.308 175.895 176.300 -0.163 0.000 1.240 109 D CA 0.011 53.936 54.000 -0.124 0.000 0.752 109 D CB 1.008 41.404 40.800 -0.674 0.000 1.290 109 D HN 0.065 nan 8.370 nan 0.000 0.420 110 G N -0.129 108.218 108.800 -0.756 0.000 2.315 110 G HA2 0.379 4.339 3.960 -0.001 0.000 0.294 110 G HA3 0.379 4.339 3.960 -0.001 0.000 0.294 110 G C -1.524 172.767 174.900 -1.016 0.000 1.300 110 G CA -1.121 43.587 45.100 -0.653 0.000 0.843 110 G HN 0.544 nan 8.290 nan 0.000 0.527 111 R N 0.386 120.593 120.500 -0.488 0.000 2.340 111 R HA 0.528 4.868 4.340 -0.001 0.000 0.300 111 R C 1.580 177.724 176.300 -0.260 0.000 1.069 111 R CA 0.217 56.136 56.100 -0.303 0.000 0.984 111 R CB 1.479 31.724 30.300 -0.091 0.000 1.003 111 R HN 0.771 nan 8.270 nan 0.000 0.459 112 A N 3.501 126.182 122.820 -0.230 0.000 1.896 112 A HA -0.340 3.980 4.320 -0.001 0.000 0.220 112 A C 2.238 179.742 177.584 -0.133 0.000 1.206 112 A CA 2.437 54.361 52.037 -0.188 0.000 0.647 112 A CB -0.886 18.049 19.000 -0.108 0.000 0.828 112 A HN 0.898 nan 8.150 nan 0.000 0.455 113 A N -0.257 122.510 122.820 -0.088 0.000 1.873 113 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 113 A C 1.847 179.402 177.584 -0.049 0.000 1.193 113 A CA 2.055 54.059 52.037 -0.055 0.000 0.629 113 A CB -0.773 18.203 19.000 -0.039 0.000 0.826 113 A HN 0.602 nan 8.150 nan 0.000 0.447 114 D N 0.074 120.444 120.400 -0.050 0.000 2.077 114 D HA -0.143 4.497 4.640 -0.001 0.000 0.193 114 D C 1.983 178.287 176.300 0.006 0.000 0.989 114 D CA 1.626 55.627 54.000 0.002 0.000 0.831 114 D CB -0.574 40.241 40.800 0.026 0.000 0.979 114 D HN 0.439 nan 8.370 nan 0.000 0.449 115 L N 1.222 122.401 121.223 -0.074 0.000 2.189 115 L HA -0.207 4.133 4.340 -0.001 0.000 0.214 115 L C 2.642 179.445 176.870 -0.112 0.000 1.097 115 L CA 1.006 55.725 54.840 -0.202 0.000 0.764 115 L CB -0.560 41.191 42.059 -0.513 0.000 0.900 115 L HN -0.031 nan 8.230 nan 0.000 0.436 116 A N -0.057 122.714 122.820 -0.082 0.000 1.873 116 A HA -0.286 4.034 4.320 -0.001 0.000 0.218 116 A C 2.268 179.847 177.584 -0.008 0.000 1.193 116 A CA 2.188 54.205 52.037 -0.033 0.000 0.629 116 A CB -0.489 18.494 19.000 -0.029 0.000 0.826 116 A HN 0.483 nan 8.150 nan 0.000 0.447 117 E N -1.089 119.110 120.200 -0.001 0.000 2.479 117 E HA 0.000 4.349 4.350 -0.001 0.000 0.193 117 E C 0.276 176.893 176.600 0.028 0.000 1.049 117 E CA -0.162 56.248 56.400 0.016 0.000 0.870 117 E CB 0.143 29.855 29.700 0.019 0.000 0.944 117 E HN 0.527 nan 8.360 nan 0.000 0.492 118 Q N 0.223 120.033 119.800 0.017 0.000 2.472 118 Q HA 0.194 4.533 4.340 -0.001 0.000 0.227 118 Q C 0.298 176.319 176.000 0.035 0.000 1.156 118 Q CA 0.004 55.818 55.803 0.019 0.000 0.924 118 Q CB 0.819 29.499 28.738 -0.096 0.000 1.354 118 Q HN 0.188 nan 8.270 nan 0.000 0.525 119 A N 4.783 127.633 122.820 0.049 0.000 1.858 119 A HA -0.083 4.236 4.320 -0.001 0.000 0.216 119 A C 0.506 178.119 177.584 0.048 0.000 1.190 119 A CA 1.084 53.148 52.037 0.045 0.000 0.617 119 A CB -0.188 18.838 19.000 0.044 0.000 0.827 119 A HN 0.610 nan 8.150 nan 0.000 0.443 120 K N 0.279 120.723 120.400 0.073 0.000 2.237 120 K HA 0.386 4.705 4.320 -0.001 0.000 0.270 120 K C 0.604 177.234 176.600 0.049 0.000 1.015 120 K CA 0.112 56.443 56.287 0.073 0.000 0.949 120 K CB 0.638 33.209 32.500 0.119 0.000 0.976 120 K HN 0.318 nan 8.250 nan 0.000 0.472 121 G N 1.882 110.645 108.800 -0.061 0.000 2.588 121 G HA2 0.099 4.058 3.960 -0.001 0.000 0.278 121 G HA3 0.099 4.058 3.960 -0.001 0.000 0.278 121 G C -1.733 173.030 174.900 -0.229 0.000 1.307 121 G CA -1.111 43.816 45.100 -0.289 0.000 1.016 121 G HN 0.310 nan 8.290 nan 0.000 0.503 122 P HA -0.068 nan 4.420 nan 0.000 0.218 122 P C 2.031 179.279 177.300 -0.087 0.000 1.149 122 P CA 0.389 63.326 63.100 -0.272 0.000 0.817 122 P CB 0.078 31.408 31.700 -0.616 0.000 0.785 123 V N -0.402 119.472 119.914 -0.068 0.000 2.332 123 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 123 V C 2.352 178.684 176.094 0.397 0.000 1.055 123 V CA 1.956 64.395 62.300 0.230 0.000 1.038 123 V CB -1.031 30.880 31.823 0.148 0.000 0.651 123 V HN 0.206 nan 8.190 nan 0.000 0.450 124 Q N -0.953 119.028 119.800 0.301 0.000 2.394 124 Q HA 0.347 4.686 4.340 -0.001 0.000 0.218 124 Q C 1.150 177.325 176.000 0.292 0.000 0.907 124 Q CA 0.404 56.437 55.803 0.383 0.000 0.919 124 Q CB 0.215 29.129 28.738 0.293 0.000 1.051 124 Q HN 0.599 nan 8.270 nan 0.000 0.538 125 A N 0.624 123.611 122.820 0.278 0.000 2.561 125 A HA 0.330 4.650 4.320 -0.001 0.000 0.251 125 A C 1.222 179.010 177.584 0.340 0.000 1.062 125 A CA 0.981 53.209 52.037 0.318 0.000 0.761 125 A CB -0.643 18.590 19.000 0.388 0.000 0.986 125 A HN 0.556 nan 8.150 nan 0.000 0.510 126 G N 1.657 110.610 108.800 0.254 0.000 2.347 126 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.247 126 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.247 126 G C 0.682 175.632 174.900 0.083 0.000 1.037 126 G CA 0.307 45.508 45.100 0.169 0.000 0.622 126 G HN 1.431 nan 8.290 nan 0.000 0.521 131 N N -0.070 118.569 118.700 -0.102 0.000 2.184 131 N HA 0.168 4.908 4.740 -0.001 0.000 0.206 131 N C 0.879 176.309 175.510 -0.134 0.000 1.151 131 N CA 0.400 53.389 53.050 -0.103 0.000 0.878 131 N CB 0.292 38.736 38.487 -0.071 0.000 1.014 131 N HN 0.619 nan 8.380 nan 0.000 0.512 132 T N 2.559 117.010 114.554 -0.172 0.000 2.622 132 T HA -0.072 4.278 4.350 -0.001 0.000 0.266 132 T C -0.744 173.771 174.700 -0.309 0.000 1.047 132 T CA 1.458 63.428 62.100 -0.217 0.000 1.159 132 T CB -0.867 67.866 68.868 -0.226 0.000 0.863 132 T HN 0.190 nan 8.240 nan 0.000 0.422 133 P HA -0.098 nan 4.420 nan 0.000 0.216 133 P C 1.133 178.324 177.300 -0.181 0.000 1.157 133 P CA 1.253 64.092 63.100 -0.435 0.000 0.880 133 P CB -0.136 31.320 31.700 -0.406 0.000 0.791 134 D N -1.166 119.142 120.400 -0.154 0.000 2.144 134 D HA -0.146 4.494 4.640 -0.001 0.000 0.200 134 D C 2.083 178.323 176.300 -0.101 0.000 0.978 134 D CA 0.961 54.898 54.000 -0.105 0.000 0.833 134 D CB -0.403 40.347 40.800 -0.084 0.000 0.961 134 D HN 0.185 nan 8.370 nan 0.000 0.470 135 Q N 0.554 120.290 119.800 -0.107 0.000 2.119 135 Q HA -0.058 4.281 4.340 -0.001 0.000 0.201 135 Q C 2.522 178.460 176.000 -0.102 0.000 0.972 135 Q CA 0.410 56.160 55.803 -0.088 0.000 0.847 135 Q CB -0.310 28.383 28.738 -0.076 0.000 0.903 135 Q HN 0.194 nan 8.270 nan 0.000 0.433 136 V N 0.145 119.975 119.914 -0.141 0.000 2.295 136 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 136 V C 2.481 178.459 176.094 -0.193 0.000 1.049 136 V CA 1.361 63.544 62.300 -0.196 0.000 1.024 136 V CB -0.602 31.015 31.823 -0.343 0.000 0.648 136 V HN 0.094 nan 8.190 nan 0.000 0.447 137 V N -0.355 119.458 119.914 -0.167 0.000 2.287 137 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 137 V C 2.469 178.477 176.094 -0.144 0.000 1.053 137 V CA 2.190 64.384 62.300 -0.177 0.000 1.027 137 V CB -0.666 31.076 31.823 -0.135 0.000 0.646 137 V HN 0.529 nan 8.190 nan 0.000 0.447 138 K N -0.597 119.742 120.400 -0.102 0.000 2.063 138 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 138 K C 2.228 178.796 176.600 -0.053 0.000 1.048 138 K CA 1.985 58.231 56.287 -0.069 0.000 0.928 138 K CB -0.457 32.012 32.500 -0.053 0.000 0.713 138 K HN 0.475 nan 8.250 nan 0.000 0.442 139 T N 1.660 116.180 114.554 -0.057 0.000 2.674 139 T HA -0.106 4.243 4.350 -0.001 0.000 0.265 139 T C 1.914 176.602 174.700 -0.020 0.000 1.039 139 T CA 1.206 63.292 62.100 -0.023 0.000 1.150 139 T CB -0.188 68.668 68.868 -0.021 0.000 0.864 139 T HN 0.135 nan 8.240 nan 0.000 0.427 140 I N 1.573 122.071 120.570 -0.119 0.000 2.163 140 I HA -0.220 3.949 4.170 -0.001 0.000 0.243 140 I C 2.442 178.539 176.117 -0.033 0.000 1.085 140 I CA 1.032 62.219 61.300 -0.189 0.000 1.347 140 I CB -0.424 37.344 38.000 -0.387 0.000 1.044 140 I HN 0.178 nan 8.210 nan 0.000 0.408 141 N N 0.701 119.358 118.700 -0.072 0.000 2.272 141 N HA -0.154 4.585 4.740 -0.001 0.000 0.185 141 N C 1.943 177.471 175.510 0.031 0.000 1.014 141 N CA 1.742 54.777 53.050 -0.026 0.000 0.870 141 N CB -0.327 38.129 38.487 -0.052 0.000 0.975 141 N HN 0.429 nan 8.380 nan 0.000 0.433 142 S N -0.757 114.968 115.700 0.041 0.000 2.555 142 S HA 0.053 4.523 4.470 -0.001 0.000 0.230 142 S C 0.831 175.485 174.600 0.090 0.000 0.978 142 S CA 0.271 58.504 58.200 0.056 0.000 0.934 142 S CB -0.045 63.184 63.200 0.048 0.000 0.766 142 S HN 0.151 nan 8.310 nan 0.000 0.533 143 M N 1.666 121.354 119.600 0.145 0.000 2.043 143 M HA 0.377 4.856 4.480 -0.001 0.000 0.322 143 M C -2.324 174.076 176.300 0.167 0.000 0.962 143 M CA -2.288 53.117 55.300 0.174 0.000 0.927 143 M CB 2.080 34.851 32.600 0.285 0.000 1.466 143 M HN -0.099 nan 8.290 nan 0.000 0.412 144 P HA -0.177 nan 4.420 nan 0.000 0.216 144 P C 0.551 177.912 177.300 0.101 0.000 1.150 144 P CA 1.461 64.617 63.100 0.093 0.000 0.843 144 P CB 0.207 31.942 31.700 0.059 0.000 0.787 145 E N -2.100 118.140 120.200 0.067 0.000 2.150 145 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 145 E C 1.823 178.471 176.600 0.080 0.000 0.985 145 E CA 0.861 57.277 56.400 0.027 0.000 0.814 145 E CB -0.528 29.134 29.700 -0.062 0.000 0.752 145 E HN 0.300 nan 8.360 nan 0.000 0.466 146 Y N 0.694 121.077 120.300 0.138 0.000 2.114 146 Y HA -0.229 4.321 4.550 -0.001 0.000 0.284 146 Y C 2.386 178.470 175.900 0.306 0.000 1.143 146 Y CA 0.738 58.979 58.100 0.236 0.000 1.135 146 Y CB -0.718 37.889 38.460 0.245 0.000 0.980 146 Y HN -0.132 nan 8.280 nan 0.000 0.499 147 V N 0.218 120.353 119.914 0.369 0.000 2.282 147 V HA -0.355 3.764 4.120 -0.001 0.000 0.249 147 V C 2.305 178.551 176.094 0.253 0.000 1.057 147 V CA 2.304 64.759 62.300 0.258 0.000 1.032 147 V CB -0.721 31.188 31.823 0.143 0.000 0.645 147 V HN 0.446 nan 8.190 nan 0.000 0.447 148 E N 0.296 120.610 120.200 0.191 0.000 2.058 148 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 148 E C 2.225 178.921 176.600 0.160 0.000 0.997 148 E CA 1.585 58.069 56.400 0.140 0.000 0.801 148 E CB -0.262 29.491 29.700 0.088 0.000 0.746 148 E HN 0.570 nan 8.360 nan 0.000 0.450 149 A N 0.233 123.167 122.820 0.190 0.000 1.902 149 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 149 A C 1.931 179.596 177.584 0.135 0.000 1.181 149 A CA 1.270 53.384 52.037 0.128 0.000 0.623 149 A CB -0.906 18.165 19.000 0.118 0.000 0.818 149 A HN 0.366 nan 8.150 nan 0.000 0.443 150 F N 0.271 120.346 119.950 0.209 0.000 2.171 150 F HA -0.136 4.390 4.527 -0.001 0.000 0.300 150 F C 2.329 178.288 175.800 0.265 0.000 1.090 150 F CA 1.924 60.103 58.000 0.298 0.000 1.293 150 F CB -0.143 39.020 39.000 0.272 0.000 1.013 150 F HN 0.138 nan 8.300 nan 0.000 0.486 151 K N -0.195 120.407 120.400 0.336 0.000 2.097 151 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 151 K C 2.334 179.016 176.600 0.136 0.000 1.050 151 K CA 1.071 57.491 56.287 0.221 0.000 0.938 151 K CB -0.439 32.155 32.500 0.156 0.000 0.718 151 K HN 0.208 nan 8.250 nan 0.000 0.442 152 A N 1.491 124.362 122.820 0.084 0.000 1.902 152 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 152 A C 2.358 179.895 177.584 -0.078 0.000 1.181 152 A CA 1.873 53.913 52.037 0.005 0.000 0.623 152 A CB -0.689 18.304 19.000 -0.013 0.000 0.818 152 A HN 0.325 nan 8.150 nan 0.000 0.443 153 A N -1.565 121.158 122.820 -0.162 0.000 1.969 153 A HA 0.219 4.539 4.320 -0.001 0.000 0.218 153 A C 0.646 177.798 177.584 -0.720 0.000 1.169 153 A CA 0.767 52.504 52.037 -0.501 0.000 0.635 153 A CB -0.348 18.211 19.000 -0.735 0.000 0.810 153 A HN 0.454 nan 8.150 nan 0.000 0.445 154 F N -0.414 119.558 119.950 0.036 0.000 2.471 154 F HA 0.312 4.838 4.527 -0.001 0.000 0.318 154 F C -1.708 174.127 175.800 0.058 0.000 1.308 154 F CA -2.062 55.972 58.000 0.057 0.000 1.162 154 F CB 1.173 40.235 39.000 0.103 0.000 1.383 154 F HN 0.086 nan 8.300 nan 0.000 0.552 155 P HA -0.131 nan 4.420 nan 0.000 0.223 155 P C 0.741 178.098 177.300 0.094 0.000 1.151 155 P CA 1.297 64.450 63.100 0.088 0.000 0.787 155 P CB 0.471 32.192 31.700 0.036 0.000 0.788 156 E N -0.060 120.205 120.200 0.109 0.000 2.465 156 E HA 0.094 4.444 4.350 -0.001 0.000 0.191 156 E C 0.206 176.863 176.600 0.095 0.000 1.053 156 E CA 0.139 56.592 56.400 0.087 0.000 0.869 156 E CB 0.123 29.869 29.700 0.076 0.000 0.977 156 E HN 0.438 nan 8.360 nan 0.000 0.483 157 E N -0.301 119.974 120.200 0.125 0.000 2.158 157 E HA 0.453 4.802 4.350 -0.001 0.000 0.271 157 E C 0.440 177.093 176.600 0.088 0.000 0.911 157 E CA -0.257 56.208 56.400 0.108 0.000 0.767 157 E CB 1.420 31.203 29.700 0.138 0.000 1.120 157 E HN -0.005 nan 8.360 nan 0.000 0.405 158 A N 3.752 126.607 122.820 0.058 0.000 1.898 158 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 158 A C 1.032 178.640 177.584 0.042 0.000 1.181 158 A CA 1.340 53.405 52.037 0.047 0.000 0.620 158 A CB 0.016 19.035 19.000 0.033 0.000 0.819 158 A HN 0.593 nan 8.150 nan 0.000 0.442 159 D N -1.054 119.362 120.400 0.027 0.000 2.590 159 D HA 0.255 4.894 4.640 -0.001 0.000 0.280 159 D C -1.746 174.548 176.300 -0.009 0.000 1.197 159 D CA -1.887 52.116 54.000 0.005 0.000 0.967 159 D CB 0.810 41.604 40.800 -0.009 0.000 0.987 159 D HN 0.186 nan 8.370 nan 0.000 0.508 160 P HA -0.013 nan 4.420 nan 0.000 0.236 160 P C 0.201 177.481 177.300 -0.034 0.000 1.177 160 P CA 0.073 63.202 63.100 0.048 0.000 0.773 160 P CB 0.485 32.335 31.700 0.251 0.000 0.878 161 V N 2.284 122.095 119.914 -0.173 0.000 2.267 161 V HA 0.185 4.304 4.120 -0.001 0.000 0.254 161 V C 0.802 176.704 176.094 -0.320 0.000 1.144 161 V CA 0.159 62.148 62.300 -0.520 0.000 0.992 161 V CB -0.472 31.015 31.823 -0.560 0.000 1.199 161 V HN 0.270 nan 8.190 nan 0.000 0.493 162 T N -0.402 114.017 114.554 -0.224 0.000 2.907 162 T HA 0.501 4.850 4.350 -0.001 0.000 0.290 162 T C 0.522 175.225 174.700 0.005 0.000 1.066 162 T CA -0.562 61.484 62.100 -0.089 0.000 1.012 162 T CB 1.679 70.514 68.868 -0.055 0.000 1.184 162 T HN 0.089 nan 8.240 nan 0.000 0.522 163 F N 1.184 121.094 119.950 -0.067 0.000 2.134 163 F HA -0.035 4.491 4.527 -0.001 0.000 0.299 163 F C 1.864 177.733 175.800 0.115 0.000 1.097 163 F CA 1.803 59.799 58.000 -0.006 0.000 1.264 163 F CB -0.413 38.553 39.000 -0.058 0.000 1.001 163 F HN 0.629 nan 8.300 nan 0.000 0.479 164 D N 0.302 120.771 120.400 0.116 0.000 2.126 164 D HA -0.231 4.408 4.640 -0.001 0.000 0.190 164 D C 1.909 178.181 176.300 -0.046 0.000 1.001 164 D CA 1.630 55.649 54.000 0.033 0.000 0.841 164 D CB -0.669 40.150 40.800 0.030 0.000 0.949 164 D HN 0.271 nan 8.370 nan 0.000 0.446 165 N N 0.099 118.730 118.700 -0.114 0.000 2.104 165 N HA -0.158 4.582 4.740 -0.001 0.000 0.190 165 N C 1.701 177.287 175.510 0.127 0.000 1.024 165 N CA 0.388 53.287 53.050 -0.251 0.000 0.853 165 N CB -0.732 37.354 38.487 -0.668 0.000 1.008 165 N HN 0.235 nan 8.380 nan 0.000 0.424 166 F N 1.621 121.611 119.950 0.067 0.000 2.065 166 F HA -0.257 4.270 4.527 -0.001 0.000 0.298 166 F C 2.179 177.903 175.800 -0.126 0.000 1.112 166 F CA 1.958 59.973 58.000 0.026 0.000 1.212 166 F CB -0.439 38.468 39.000 -0.156 0.000 0.975 166 F HN 0.069 nan 8.300 nan 0.000 0.476 167 A N 0.262 123.024 122.820 -0.098 0.000 1.933 167 A HA -0.045 4.274 4.320 -0.001 0.000 0.218 167 A C 2.359 179.907 177.584 -0.060 0.000 1.175 167 A CA 1.726 53.681 52.037 -0.136 0.000 0.628 167 A CB -1.563 17.371 19.000 -0.109 0.000 0.814 167 A HN 0.573 nan 8.150 nan 0.000 0.444 168 A N -0.290 122.540 122.820 0.016 0.000 1.930 168 A HA 0.224 4.543 4.320 -0.001 0.000 0.217 168 A C 2.450 180.089 177.584 0.091 0.000 1.175 168 A CA 1.873 53.960 52.037 0.082 0.000 0.627 168 A CB -0.825 18.279 19.000 0.175 0.000 0.815 168 A HN 0.963 nan 8.150 nan 0.000 0.443 169 A N -0.043 122.844 122.820 0.112 0.000 1.897 169 A HA 0.007 4.326 4.320 -0.001 0.000 0.215 169 A C 2.082 179.642 177.584 -0.041 0.000 1.181 169 A CA 1.331 53.377 52.037 0.015 0.000 0.620 169 A CB -0.544 18.422 19.000 -0.056 0.000 0.821 169 A HN 0.465 nan 8.150 nan 0.000 0.443 170 I N -0.525 119.986 120.570 -0.098 0.000 2.286 170 I HA -0.250 3.920 4.170 -0.001 0.000 0.248 170 I C 2.507 178.621 176.117 -0.006 0.000 1.115 170 I CA 1.732 63.010 61.300 -0.036 0.000 1.392 170 I CB -0.289 37.631 38.000 -0.134 0.000 1.065 170 I HN 0.501 nan 8.210 nan 0.000 0.418 171 E N 0.549 120.718 120.200 -0.052 0.000 2.204 171 E HA -0.230 4.119 4.350 -0.001 0.000 0.195 171 E C 2.175 178.719 176.600 -0.093 0.000 0.990 171 E CA 0.872 57.222 56.400 -0.083 0.000 0.821 171 E CB 0.170 29.826 29.700 -0.073 0.000 0.750 171 E HN 0.505 nan 8.360 nan 0.000 0.477 172 Q N -0.406 119.364 119.800 -0.050 0.000 2.083 172 Q HA -0.152 4.188 4.340 -0.001 0.000 0.198 172 Q C 2.089 178.060 176.000 -0.048 0.000 0.969 172 Q CA 1.025 56.795 55.803 -0.056 0.000 0.838 172 Q CB -0.295 28.415 28.738 -0.047 0.000 0.900 172 Q HN 0.336 nan 8.270 nan 0.000 0.436 173 F N 2.495 122.346 119.950 -0.165 0.000 2.095 173 F HA -0.219 4.307 4.527 -0.001 0.000 0.298 173 F C 2.292 177.944 175.800 -0.248 0.000 1.104 173 F CA 1.940 59.822 58.000 -0.197 0.000 1.232 173 F CB -0.369 38.510 39.000 -0.203 0.000 0.987 173 F HN 0.136 nan 8.300 nan 0.000 0.475 174 E N 0.340 120.274 120.200 -0.444 0.000 2.130 174 E HA -0.271 4.078 4.350 -0.001 0.000 0.196 174 E C 2.141 178.457 176.600 -0.474 0.000 0.998 174 E CA 1.293 57.373 56.400 -0.533 0.000 0.806 174 E CB -0.438 29.064 29.700 -0.330 0.000 0.738 174 E HN 0.468 nan 8.360 nan 0.000 0.459 175 A N 0.412 123.021 122.820 -0.350 0.000 2.070 175 A HA -0.144 4.175 4.320 -0.001 0.000 0.220 175 A C 2.325 179.734 177.584 -0.291 0.000 1.159 175 A CA 1.881 53.729 52.037 -0.314 0.000 0.656 175 A CB -0.799 18.075 19.000 -0.211 0.000 0.800 175 A HN 0.518 nan 8.150 nan 0.000 0.453 176 T N -2.663 111.701 114.554 -0.316 0.000 3.081 176 T HA 0.297 4.647 4.350 -0.001 0.000 0.250 176 T C 0.665 175.176 174.700 -0.314 0.000 1.100 176 T CA 0.012 61.960 62.100 -0.252 0.000 1.038 176 T CB -0.385 68.379 68.868 -0.175 0.000 0.962 176 T HN 0.234 nan 8.240 nan 0.000 0.516 177 L N 3.131 124.081 121.223 -0.455 0.000 2.583 177 L HA 0.481 4.820 4.340 -0.001 0.000 0.239 177 L C 0.036 176.750 176.870 -0.259 0.000 1.347 177 L CA -0.621 53.978 54.840 -0.401 0.000 1.246 177 L CB -0.683 41.035 42.059 -0.568 0.000 1.496 177 L HN 0.458 nan 8.230 nan 0.000 0.413 178 I N -2.283 118.186 120.570 -0.167 0.000 2.797 178 I HA 0.602 4.771 4.170 -0.001 0.000 0.307 178 I C 0.277 176.380 176.117 -0.023 0.000 1.033 178 I CA -0.536 60.724 61.300 -0.067 0.000 1.071 178 I CB 2.305 40.310 38.000 0.008 0.000 1.255 178 I HN 0.081 nan 8.210 nan 0.000 0.445 179 T N 1.283 115.848 114.554 0.018 0.000 3.331 179 T HA 0.502 4.851 4.350 -0.001 0.000 0.381 179 T C -2.441 172.272 174.700 0.022 0.000 1.656 179 T CA -1.677 60.426 62.100 0.005 0.000 1.453 179 T CB 0.122 68.983 68.868 -0.012 0.000 1.066 179 T HN 0.488 nan 8.240 nan 0.000 0.655 180 P HA 0.297 nan 4.420 nan 0.000 0.274 180 P C 0.021 177.330 177.300 0.014 0.000 1.256 180 P CA -0.109 63.007 63.100 0.027 0.000 0.795 180 P CB 0.378 32.091 31.700 0.022 0.000 1.038 181 N N -2.864 115.845 118.700 0.015 0.000 2.818 181 N HA -0.124 4.615 4.740 -0.001 0.000 0.250 181 N C 0.043 175.559 175.510 0.010 0.000 1.108 181 N CA 1.001 54.056 53.050 0.008 0.000 0.745 181 N CB -2.368 36.120 38.487 0.002 0.000 1.104 181 N HN 0.674 nan 8.380 nan 0.000 0.557 182 S N -1.007 114.703 115.700 0.018 0.000 2.569 182 S HA 0.416 4.885 4.470 -0.001 0.000 0.274 182 S C 1.753 176.376 174.600 0.038 0.000 1.353 182 S CA 0.120 58.328 58.200 0.013 0.000 1.023 182 S CB 1.338 64.540 63.200 0.003 0.000 0.876 182 S HN 0.415 nan 8.310 nan 0.000 0.540 183 A N 1.929 124.768 122.820 0.032 0.000 1.940 183 A HA -0.021 4.298 4.320 -0.001 0.000 0.219 183 A C 1.807 179.471 177.584 0.132 0.000 1.176 183 A CA 1.725 53.798 52.037 0.060 0.000 0.631 183 A CB -1.144 17.876 19.000 0.033 0.000 0.814 183 A HN 1.023 nan 8.150 nan 0.000 0.446 184 F N 1.468 121.420 119.950 0.003 0.000 2.095 184 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 184 F C 1.644 177.546 175.800 0.169 0.000 1.104 184 F CA 2.224 60.282 58.000 0.096 0.000 1.232 184 F CB -0.270 38.725 39.000 -0.008 0.000 0.987 184 F HN 0.252 nan 8.300 nan 0.000 0.475 185 D N -0.075 120.315 120.400 -0.018 0.000 2.178 185 D HA -0.104 4.535 4.640 -0.001 0.000 0.202 185 D C 2.396 178.628 176.300 -0.114 0.000 0.974 185 D CA 0.971 54.898 54.000 -0.122 0.000 0.841 185 D CB -0.347 40.462 40.800 0.014 0.000 0.953 185 D HN 0.354 nan 8.370 nan 0.000 0.478 186 R N -0.372 120.108 120.500 -0.034 0.000 2.075 186 R HA -0.088 4.252 4.340 -0.001 0.000 0.232 186 R C 2.213 178.500 176.300 -0.023 0.000 1.126 186 R CA 0.696 56.784 56.100 -0.020 0.000 0.963 186 R CB -0.454 29.856 30.300 0.017 0.000 0.858 186 R HN 0.190 nan 8.270 nan 0.000 0.435 187 F N 1.694 121.567 119.950 -0.128 0.000 2.069 187 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 187 F C 1.989 177.677 175.800 -0.187 0.000 1.113 187 F CA 1.409 59.331 58.000 -0.130 0.000 1.214 187 F CB -0.365 38.579 39.000 -0.092 0.000 0.978 187 F HN -0.088 nan 8.300 nan 0.000 0.474 188 L N 0.219 121.210 121.223 -0.388 0.000 2.013 188 L HA -0.284 4.056 4.340 -0.001 0.000 0.212 188 L C 2.650 179.317 176.870 -0.338 0.000 1.073 188 L CA 1.537 56.117 54.840 -0.433 0.000 0.753 188 L CB -1.148 40.679 42.059 -0.388 0.000 0.890 188 L HN 0.316 nan 8.230 nan 0.000 0.432 189 A N -0.863 121.811 122.820 -0.242 0.000 2.225 189 A HA 0.065 4.385 4.320 -0.001 0.000 0.215 189 A C 1.566 179.039 177.584 -0.184 0.000 1.164 189 A CA 1.180 53.116 52.037 -0.169 0.000 0.710 189 A CB -0.545 18.389 19.000 -0.110 0.000 0.780 189 A HN 0.675 nan 8.150 nan 0.000 0.473 190 G N -1.071 107.565 108.800 -0.274 0.000 2.148 190 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.157 190 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.157 190 G C -0.335 174.456 174.900 -0.183 0.000 1.012 190 G CA 0.146 45.095 45.100 -0.253 0.000 0.677 190 G HN 0.538 nan 8.290 nan 0.000 0.506 191 D N 0.681 120.989 120.400 -0.153 0.000 2.467 191 D HA 0.485 5.124 4.640 -0.001 0.000 0.220 191 D C 1.242 177.580 176.300 0.064 0.000 1.103 191 D CA -0.569 53.408 54.000 -0.038 0.000 0.886 191 D CB 0.581 41.378 40.800 -0.004 0.000 1.025 191 D HN 0.023 nan 8.370 nan 0.000 0.514 192 D N 2.730 123.176 120.400 0.077 0.000 2.182 192 D HA -0.155 4.485 4.640 -0.001 0.000 0.201 192 D C 1.507 177.941 176.300 0.223 0.000 0.986 192 D CA 0.896 55.033 54.000 0.229 0.000 0.847 192 D CB 0.093 40.975 40.800 0.137 0.000 0.942 192 D HN 0.524 nan 8.370 nan 0.000 0.467 193 A N 0.408 123.303 122.820 0.125 0.000 2.238 193 A HA 0.309 4.629 4.320 -0.001 0.000 0.208 193 A C 2.116 179.751 177.584 0.084 0.000 1.177 193 A CA 0.878 52.966 52.037 0.086 0.000 0.804 193 A CB -0.139 18.892 19.000 0.052 0.000 0.823 193 A HN 0.172 nan 8.150 nan 0.000 0.482 194 A N -0.622 122.271 122.820 0.123 0.000 2.067 194 A HA 0.263 4.582 4.320 -0.001 0.000 0.219 194 A C 1.021 178.651 177.584 0.076 0.000 1.158 194 A CA 0.816 52.913 52.037 0.100 0.000 0.661 194 A CB -0.245 18.832 19.000 0.129 0.000 0.801 194 A HN 0.523 nan 8.150 nan 0.000 0.452 195 M N -0.098 119.538 119.600 0.060 0.000 2.464 195 M HA 0.310 4.790 4.480 -0.001 0.000 0.308 195 M C 0.186 176.476 176.300 -0.016 0.000 1.127 195 M CA -0.560 54.739 55.300 -0.002 0.000 0.913 195 M CB 2.307 34.853 32.600 -0.089 0.000 1.689 195 M HN 0.263 nan 8.290 nan 0.000 0.445 196 T N -2.572 111.975 114.554 -0.012 0.000 2.766 196 T HA 0.135 4.484 4.350 -0.001 0.000 0.295 196 T C 0.578 175.262 174.700 -0.026 0.000 1.024 196 T CA -0.458 61.637 62.100 -0.010 0.000 1.018 196 T CB 0.632 69.498 68.868 -0.003 0.000 1.002 196 T HN 0.611 nan 8.240 nan 0.000 0.532 197 D N -0.040 120.351 120.400 -0.015 0.000 2.133 197 D HA -0.166 4.474 4.640 -0.001 0.000 0.192 197 D C 2.046 178.334 176.300 -0.019 0.000 1.001 197 D CA 1.795 55.784 54.000 -0.018 0.000 0.844 197 D CB -0.347 40.450 40.800 -0.005 0.000 0.944 197 D HN 0.815 nan 8.370 nan 0.000 0.447 198 Q N 0.292 120.088 119.800 -0.007 0.000 2.050 198 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 198 Q C 1.920 177.925 176.000 0.008 0.000 0.980 198 Q CA 1.384 57.188 55.803 0.002 0.000 0.840 198 Q CB 0.049 28.792 28.738 0.008 0.000 0.898 198 Q HN 0.318 nan 8.270 nan 0.000 0.424 199 E N 0.245 120.453 120.200 0.013 0.000 2.077 199 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 199 E C 2.027 178.638 176.600 0.020 0.000 0.989 199 E CA 1.295 57.732 56.400 0.061 0.000 0.800 199 E CB 0.077 29.810 29.700 0.054 0.000 0.746 199 E HN 0.275 nan 8.360 nan 0.000 0.452 200 K N 0.441 120.796 120.400 -0.075 0.000 2.057 200 K HA -0.097 4.223 4.320 -0.001 0.000 0.207 200 K C 2.195 178.722 176.600 -0.121 0.000 1.049 200 K CA 0.919 57.107 56.287 -0.164 0.000 0.931 200 K CB -0.062 32.324 32.500 -0.190 0.000 0.714 200 K HN 0.019 nan 8.250 nan 0.000 0.440 201 R N -0.012 120.450 120.500 -0.064 0.000 2.096 201 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 201 R C 2.459 178.730 176.300 -0.049 0.000 1.127 201 R CA 1.343 57.417 56.100 -0.042 0.000 0.968 201 R CB -0.441 29.851 30.300 -0.015 0.000 0.861 201 R HN 0.323 nan 8.270 nan 0.000 0.440 202 G N 1.350 110.127 108.800 -0.038 0.000 2.408 202 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 202 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 202 G C 1.331 176.088 174.900 -0.239 0.000 1.150 202 G CA 0.194 45.286 45.100 -0.013 0.000 0.776 202 G HN 0.152 nan 8.290 nan 0.000 0.542 203 L N 0.554 121.405 121.223 -0.620 0.000 2.012 203 L HA -0.083 4.256 4.340 -0.001 0.000 0.210 203 L C 2.730 179.442 176.870 -0.262 0.000 1.073 203 L CA 2.428 56.701 54.840 -0.945 0.000 0.748 203 L CB -0.967 40.677 42.059 -0.692 0.000 0.891 203 L HN 0.376 nan 8.230 nan 0.000 0.431 204 Q N -1.140 118.579 119.800 -0.135 0.000 2.050 204 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 204 Q C 2.162 178.169 176.000 0.011 0.000 0.980 204 Q CA 1.988 57.776 55.803 -0.025 0.000 0.840 204 Q CB -0.212 28.513 28.738 -0.022 0.000 0.898 204 Q HN 0.670 nan 8.270 nan 0.000 0.424 205 A N 0.070 122.894 122.820 0.007 0.000 1.877 205 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 205 A C 1.863 179.492 177.584 0.076 0.000 1.186 205 A CA 1.291 53.349 52.037 0.035 0.000 0.620 205 A CB -1.040 17.984 19.000 0.039 0.000 0.822 205 A HN 0.583 nan 8.150 nan 0.000 0.443 206 F N 0.189 120.113 119.950 -0.044 0.000 2.120 206 F HA -0.246 4.280 4.527 -0.001 0.000 0.300 206 F C 2.361 178.209 175.800 0.080 0.000 1.095 206 F CA 2.323 60.342 58.000 0.032 0.000 1.249 206 F CB -0.164 38.850 39.000 0.024 0.000 0.995 206 F HN 0.164 nan 8.300 nan 0.000 0.480 207 M N -0.325 119.419 119.600 0.241 0.000 2.236 207 M HA -0.127 4.353 4.480 -0.001 0.000 0.266 207 M C 2.171 178.484 176.300 0.021 0.000 1.070 207 M CA 1.811 57.196 55.300 0.141 0.000 1.137 207 M CB -0.493 32.199 32.600 0.153 0.000 1.378 207 M HN 0.288 nan 8.290 nan 0.000 0.426 208 E N -0.119 120.091 120.200 0.016 0.000 2.318 208 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 208 E C 1.356 177.940 176.600 -0.026 0.000 0.998 208 E CA 1.511 57.907 56.400 -0.006 0.000 0.859 208 E CB -0.173 29.528 29.700 0.002 0.000 0.812 208 E HN 0.449 nan 8.360 nan 0.000 0.492 209 T N -2.887 111.644 114.554 -0.039 0.000 3.107 209 T HA 0.351 4.700 4.350 -0.001 0.000 0.249 209 T C 1.369 176.017 174.700 -0.087 0.000 1.096 209 T CA 0.344 62.412 62.100 -0.054 0.000 1.012 209 T CB 0.369 69.210 68.868 -0.046 0.000 0.977 209 T HN 0.370 nan 8.240 nan 0.000 0.527 210 G N 0.104 108.840 108.800 -0.106 0.000 2.132 210 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.234 210 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.234 210 G C 1.007 175.805 174.900 -0.170 0.000 0.989 210 G CA -0.058 44.972 45.100 -0.118 0.000 0.676 210 G HN 0.596 nan 8.290 nan 0.000 0.522 211 C N 0.500 119.609 119.300 -0.318 0.000 2.432 211 C HA 0.043 4.502 4.460 -0.001 0.000 0.280 211 C C 3.099 177.960 174.990 -0.215 0.000 1.353 211 C CA 1.967 60.726 59.018 -0.432 0.000 1.766 211 C CB -1.284 25.710 27.740 -1.242 0.000 1.924 211 C HN 0.894 nan 8.230 nan 0.000 0.509 212 T N -0.382 114.082 114.554 -0.150 0.000 3.113 212 T HA 0.082 4.432 4.350 -0.001 0.000 0.263 212 T C 1.785 176.530 174.700 0.074 0.000 1.143 212 T CA 1.077 63.227 62.100 0.084 0.000 1.090 212 T CB -0.296 68.575 68.868 0.005 0.000 0.922 212 T HN 0.512 nan 8.240 nan 0.000 0.521 213 A N 0.549 123.364 122.820 -0.007 0.000 1.948 213 A HA -0.092 4.227 4.320 -0.001 0.000 0.220 213 A C 2.496 180.138 177.584 0.096 0.000 1.177 213 A CA 1.784 53.815 52.037 -0.010 0.000 0.636 213 A CB -1.103 17.869 19.000 -0.046 0.000 0.815 213 A HN 0.752 nan 8.150 nan 0.000 0.449 214 C N -3.240 116.106 119.300 0.076 0.000 3.095 214 C HA 0.287 4.747 4.460 -0.001 0.000 0.472 214 C C 0.584 175.537 174.990 -0.060 0.000 1.348 214 C CA -0.633 58.370 59.018 -0.024 0.000 2.206 214 C CB -0.483 26.944 27.740 -0.522 0.000 3.088 214 C HN 0.576 nan 8.230 nan 0.000 0.599 215 H N 1.280 120.477 119.070 0.211 0.000 2.690 215 H HA 0.463 5.018 4.556 -0.001 0.000 0.280 215 H C -0.872 174.692 175.328 0.393 0.000 1.138 215 H CA 0.244 56.444 56.048 0.253 0.000 1.241 215 H CB 0.085 30.128 29.762 0.468 0.000 1.394 215 H HN 0.612 nan 8.280 nan 0.000 0.489 216 Y N -0.092 120.360 120.300 0.253 0.000 2.728 216 Y HA 0.586 5.136 4.550 -0.001 0.000 0.330 216 Y C 0.680 176.614 175.900 0.058 0.000 1.234 216 Y CA -0.757 57.408 58.100 0.108 0.000 1.070 216 Y CB 0.458 38.901 38.460 -0.028 0.000 1.300 216 Y HN 0.685 nan 8.280 nan 0.000 0.467 217 G N 0.316 109.269 108.800 0.255 0.000 2.601 217 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.252 217 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.252 217 G C 0.551 175.504 174.900 0.088 0.000 1.294 217 G CA 0.509 45.703 45.100 0.156 0.000 0.912 217 G HN 1.680 nan 8.290 nan 0.000 0.574 218 V N 0.275 120.209 119.914 0.034 0.000 2.490 218 V HA -0.064 4.056 4.120 -0.001 0.000 0.250 218 V C 2.088 178.256 176.094 0.124 0.000 1.061 218 V CA 3.004 65.311 62.300 0.011 0.000 1.064 218 V CB -0.432 31.244 31.823 -0.245 0.000 0.670 218 V HN 0.652 nan 8.190 nan 0.000 0.461 219 N N -0.730 118.041 118.700 0.119 0.000 2.205 219 N HA 0.182 4.921 4.740 -0.001 0.000 0.201 219 N C -0.055 175.622 175.510 0.278 0.000 1.128 219 N CA -0.070 53.083 53.050 0.172 0.000 0.867 219 N CB 0.157 38.703 38.487 0.099 0.000 0.996 219 N HN 0.417 nan 8.380 nan 0.000 0.503 220 F N 0.007 119.973 119.950 0.026 0.000 2.969 220 F HA -0.130 4.397 4.527 -0.001 0.000 0.273 220 F C 1.160 177.054 175.800 0.157 0.000 0.986 220 F CA 0.914 58.986 58.000 0.121 0.000 0.926 220 F CB -1.444 37.501 39.000 -0.091 0.000 0.887 220 F HN 0.209 nan 8.300 nan 0.000 0.816 221 G N -1.587 107.240 108.800 0.046 0.000 2.331 221 G HA2 0.537 4.496 3.960 -0.001 0.000 0.402 221 G HA3 0.537 4.496 3.960 -0.001 0.000 0.402 221 G C 0.592 175.387 174.900 -0.176 0.000 1.275 221 G CA 0.417 45.466 45.100 -0.084 0.000 1.003 221 G HN 1.733 nan 8.290 nan 0.000 0.500 222 G N -1.703 106.984 108.800 -0.189 0.000 2.176 222 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.253 222 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.253 222 G C 1.004 175.758 174.900 -0.242 0.000 0.979 222 G CA 1.576 46.550 45.100 -0.210 0.000 0.641 222 G HN 1.215 nan 8.290 nan 0.000 0.530 223 Q N 0.294 119.932 119.800 -0.270 0.000 2.350 223 Q HA 0.273 4.612 4.340 -0.001 0.000 0.225 223 Q C 0.455 176.360 176.000 -0.159 0.000 0.878 223 Q CA 1.454 57.142 55.803 -0.192 0.000 0.935 223 Q CB 0.998 29.636 28.738 -0.166 0.000 1.099 223 Q HN 0.869 nan 8.270 nan 0.000 0.527 224 D N -1.551 118.711 120.400 -0.230 0.000 2.653 224 D HA 0.279 4.918 4.640 -0.001 0.000 0.258 224 D C -1.220 174.851 176.300 -0.381 0.000 1.252 224 D CA -0.704 53.158 54.000 -0.231 0.000 0.777 224 D CB 0.098 40.878 40.800 -0.034 0.000 1.339 224 D HN -0.201 nan 8.370 nan 0.000 0.422 225 Y N -0.647 119.519 120.300 -0.224 0.000 2.457 225 Y HA 0.610 5.159 4.550 -0.001 0.000 0.333 225 Y C 0.371 176.006 175.900 -0.442 0.000 1.119 225 Y CA -0.301 57.702 58.100 -0.162 0.000 1.143 225 Y CB 1.760 40.175 38.460 -0.076 0.000 1.230 225 Y HN 0.259 nan 8.280 nan 0.000 0.469 226 H N 1.383 120.671 119.070 0.364 0.000 2.930 226 H HA 0.206 4.761 4.556 -0.001 0.000 0.371 226 H C -2.506 173.009 175.328 0.311 0.000 1.169 226 H CA -2.162 54.085 56.048 0.332 0.000 1.157 226 H CB 2.399 32.401 29.762 0.400 0.000 1.789 226 H HN 0.350 nan 8.280 nan 0.000 0.547 227 P HA 0.139 nan 4.420 nan 0.000 0.237 227 P C -0.876 176.197 177.300 -0.378 0.000 1.723 227 P CA 0.348 63.394 63.100 -0.091 0.000 0.882 227 P CB -0.863 30.669 31.700 -0.280 0.000 1.810 228 F N -0.183 119.961 119.950 0.324 0.000 2.581 228 F HA 0.688 5.214 4.527 -0.001 0.000 0.311 228 F C 0.637 176.419 175.800 -0.029 0.000 1.113 228 F CA -0.461 57.633 58.000 0.158 0.000 0.935 228 F CB 2.441 41.516 39.000 0.125 0.000 1.232 228 F HN -0.037 nan 8.300 nan 0.000 0.445 229 G N 1.446 110.192 108.800 -0.090 0.000 2.649 229 G HA2 0.559 4.519 3.960 -0.001 0.000 0.290 229 G HA3 0.559 4.519 3.960 -0.001 0.000 0.290 229 G C -2.395 172.340 174.900 -0.276 0.000 1.426 229 G CA -0.959 43.771 45.100 -0.616 0.000 0.794 229 G HN 0.596 nan 8.290 nan 0.000 0.483 230 L N 0.732 121.812 121.223 -0.238 0.000 2.349 230 L HA 0.728 5.068 4.340 -0.001 0.000 0.275 230 L C 0.182 177.038 176.870 -0.023 0.000 1.115 230 L CA -0.399 54.329 54.840 -0.187 0.000 0.820 230 L CB 0.720 42.533 42.059 -0.411 0.000 1.135 230 L HN 0.525 nan 8.230 nan 0.000 0.445 231 I N 2.048 122.629 120.570 0.018 0.000 2.785 231 I HA 0.825 4.995 4.170 -0.001 0.000 0.302 231 I C -0.227 176.010 176.117 0.200 0.000 1.069 231 I CA -1.081 60.277 61.300 0.096 0.000 1.045 231 I CB 1.920 39.953 38.000 0.056 0.000 1.236 231 I HN 0.663 nan 8.210 nan 0.000 0.429 232 A N 4.156 127.102 122.820 0.210 0.000 2.440 232 A HA 0.411 4.731 4.320 -0.001 0.000 0.251 232 A C 0.081 177.616 177.584 -0.082 0.000 1.089 232 A CA -0.296 51.768 52.037 0.046 0.000 0.779 232 A CB 0.150 19.188 19.000 0.063 0.000 1.022 232 A HN 0.809 nan 8.150 nan 0.000 0.492 233 K N 1.785 122.057 120.400 -0.213 0.000 2.102 233 K HA 0.400 4.719 4.320 -0.001 0.000 0.244 233 K C -2.494 174.023 176.600 -0.139 0.000 1.021 233 K CA -1.556 54.644 56.287 -0.146 0.000 0.913 233 K CB 0.148 32.552 32.500 -0.160 0.000 1.062 233 K HN 0.422 nan 8.250 nan 0.000 0.485 234 P HA 0.005 nan 4.420 nan 0.000 0.268 234 P C 0.266 177.513 177.300 -0.087 0.000 1.204 234 P CA 0.591 63.649 63.100 -0.071 0.000 0.768 234 P CB 0.506 32.177 31.700 -0.048 0.000 0.842 235 G N 2.439 111.194 108.800 -0.074 0.000 2.179 235 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.260 235 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.260 235 G C 1.192 176.032 174.900 -0.099 0.000 0.977 235 G CA 0.470 45.528 45.100 -0.070 0.000 0.641 235 G HN 0.684 nan 8.290 nan 0.000 0.533 236 A N -0.016 122.705 122.820 -0.166 0.000 1.986 236 A HA 0.032 4.352 4.320 -0.001 0.000 0.220 236 A C 1.995 179.519 177.584 -0.101 0.000 1.171 236 A CA 2.408 54.282 52.037 -0.271 0.000 0.640 236 A CB -0.292 18.379 19.000 -0.549 0.000 0.811 236 A HN 0.603 nan 8.150 nan 0.000 0.451 237 E N -1.131 119.054 120.200 -0.025 0.000 2.230 237 E HA 0.039 4.388 4.350 -0.001 0.000 0.192 237 E C 1.832 178.445 176.600 0.022 0.000 0.987 237 E CA 0.649 57.070 56.400 0.035 0.000 0.841 237 E CB 0.021 29.747 29.700 0.043 0.000 0.783 237 E HN 0.342 nan 8.360 nan 0.000 0.481 238 V N 0.703 120.615 119.914 -0.003 0.000 2.488 238 V HA -0.049 4.070 4.120 -0.001 0.000 0.246 238 V C 0.943 177.035 176.094 -0.004 0.000 1.046 238 V CA 0.638 62.936 62.300 -0.004 0.000 1.053 238 V CB -0.163 31.653 31.823 -0.013 0.000 0.679 238 V HN 0.195 nan 8.190 nan 0.000 0.458 239 L N 1.533 122.745 121.223 -0.017 0.000 2.418 239 L HA 0.134 4.473 4.340 -0.001 0.000 0.274 239 L C -0.757 176.120 176.870 0.012 0.000 1.135 239 L CA -1.135 53.696 54.840 -0.014 0.000 0.870 239 L CB 0.170 42.203 42.059 -0.042 0.000 1.154 239 L HN 0.113 nan 8.230 nan 0.000 0.462 240 P HA -0.413 nan 4.420 nan 0.000 0.230 240 P C 0.574 177.898 177.300 0.041 0.000 0.781 240 P CA 2.764 65.878 63.100 0.023 0.000 1.067 240 P CB 0.191 31.904 31.700 0.021 0.000 0.733 241 A N -5.453 117.406 122.820 0.065 0.000 2.369 241 A HA 0.236 4.556 4.320 -0.001 0.000 0.207 241 A C 1.553 179.223 177.584 0.143 0.000 2.758 241 A CA 0.713 52.811 52.037 0.100 0.000 1.508 241 A CB -1.079 17.947 19.000 0.043 0.000 0.717 241 A HN 0.424 nan 8.150 nan 0.000 0.486 242 G N 0.090 108.955 108.800 0.108 0.000 3.044 242 G HA2 0.348 4.307 3.960 -0.001 0.000 0.223 242 G HA3 0.348 4.307 3.960 -0.001 0.000 0.223 242 G C -0.183 174.791 174.900 0.123 0.000 1.123 242 G CA 0.615 45.793 45.100 0.130 0.000 0.765 242 G HN 0.310 nan 8.290 nan 0.000 0.546 243 D N 1.553 122.010 120.400 0.094 0.000 2.548 243 D HA 0.122 4.761 4.640 -0.001 0.000 0.231 243 D C 0.497 176.846 176.300 0.082 0.000 1.142 243 D CA 0.855 54.895 54.000 0.068 0.000 0.866 243 D CB 0.777 41.599 40.800 0.037 0.000 1.190 243 D HN -0.075 nan 8.370 nan 0.000 0.469 244 T N 0.835 115.426 114.554 0.062 0.000 2.889 244 T HA 0.485 4.834 4.350 -0.001 0.000 0.291 244 T C 1.077 175.795 174.700 0.029 0.000 0.995 244 T CA 0.186 62.324 62.100 0.063 0.000 1.092 244 T CB 1.229 70.131 68.868 0.056 0.000 0.954 244 T HN 0.559 nan 8.240 nan 0.000 0.506 245 G N 2.482 111.301 108.800 0.031 0.000 2.256 245 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.272 245 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.272 245 G C 0.814 175.661 174.900 -0.089 0.000 1.076 245 G CA 0.117 45.209 45.100 -0.013 0.000 0.882 245 G HN 0.733 nan 8.290 nan 0.000 0.497 246 R N -1.586 118.832 120.500 -0.136 0.000 2.140 246 R HA 0.335 4.674 4.340 -0.001 0.000 0.213 246 R C 0.398 176.231 176.300 -0.778 0.000 1.059 246 R CA 0.836 56.664 56.100 -0.454 0.000 1.000 246 R CB 0.238 30.224 30.300 -0.522 0.000 0.910 246 R HN 0.415 nan 8.270 nan 0.000 0.455 247 F N 0.215 120.144 119.950 -0.036 0.000 2.620 247 F HA 0.331 4.857 4.527 -0.001 0.000 0.320 247 F C -0.264 175.471 175.800 -0.109 0.000 1.069 247 F CA -1.136 56.811 58.000 -0.087 0.000 0.953 247 F CB 1.771 40.686 39.000 -0.141 0.000 1.322 247 F HN -0.102 nan 8.300 nan 0.000 0.479 248 E N -0.621 119.613 120.200 0.057 0.000 2.430 248 E HA 0.599 4.948 4.350 -0.001 0.000 0.279 248 E C -2.129 174.433 176.600 -0.064 0.000 1.003 248 E CA -1.152 55.236 56.400 -0.021 0.000 0.801 248 E CB 2.497 32.194 29.700 -0.005 0.000 1.313 248 E HN 0.402 nan 8.360 nan 0.000 0.459 249 V N 0.794 120.667 119.914 -0.067 0.000 2.607 249 V HA 0.531 4.651 4.120 -0.001 0.000 0.289 249 V C -0.698 175.434 176.094 0.064 0.000 1.053 249 V CA 0.478 62.759 62.300 -0.032 0.000 0.996 249 V CB 1.488 33.293 31.823 -0.029 0.000 0.995 249 V HN 0.810 nan 8.190 nan 0.000 0.476 250 T N 6.041 120.671 114.554 0.126 0.000 2.900 250 T HA 0.403 4.753 4.350 -0.001 0.000 0.303 250 T C -0.603 174.256 174.700 0.265 0.000 1.142 250 T CA -0.699 61.508 62.100 0.178 0.000 1.007 250 T CB 1.257 70.177 68.868 0.087 0.000 1.156 250 T HN 0.863 nan 8.240 nan 0.000 0.490 251 R N 2.253 122.896 120.500 0.237 0.000 2.438 251 R HA 0.387 4.726 4.340 -0.001 0.000 0.287 251 R C 0.559 176.819 176.300 -0.067 0.000 1.077 251 R CA -0.211 55.824 56.100 -0.108 0.000 1.034 251 R CB 0.450 30.682 30.300 -0.113 0.000 0.993 251 R HN 0.856 nan 8.270 nan 0.000 0.459 252 T N 0.787 115.286 114.554 -0.092 0.000 2.813 252 T HA 0.001 4.351 4.350 -0.001 0.000 0.297 252 T C 1.377 176.087 174.700 0.016 0.000 1.036 252 T CA -0.475 61.651 62.100 0.043 0.000 1.044 252 T CB 0.937 69.905 68.868 0.167 0.000 0.993 252 T HN 0.584 nan 8.240 nan 0.000 0.535 253 T N 0.288 114.862 114.554 0.034 0.000 2.802 253 T HA -0.133 4.216 4.350 -0.001 0.000 0.269 253 T C 0.977 175.683 174.700 0.010 0.000 1.062 253 T CA 1.834 63.943 62.100 0.015 0.000 1.133 253 T CB -0.271 68.600 68.868 0.005 0.000 0.852 253 T HN 0.845 nan 8.240 nan 0.000 0.485 254 D N -1.092 119.317 120.400 0.014 0.000 2.672 254 D HA 0.060 4.699 4.640 -0.001 0.000 0.321 254 D C -0.553 175.746 176.300 -0.002 0.000 1.496 254 D CA 0.054 54.057 54.000 0.005 0.000 0.901 254 D CB 0.261 41.067 40.800 0.009 0.000 1.441 254 D HN 0.000 nan 8.370 nan 0.000 0.423 255 D N 0.523 120.918 120.400 -0.009 0.000 3.006 255 D HA -0.165 4.474 4.640 -0.001 0.000 0.205 255 D C 1.171 177.476 176.300 0.008 0.000 1.075 255 D CA 1.159 55.147 54.000 -0.020 0.000 1.000 255 D CB -1.077 39.703 40.800 -0.032 0.000 1.097 255 D HN 0.496 nan 8.370 nan 0.000 0.426 256 E N -0.992 119.229 120.200 0.034 0.000 2.107 256 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 256 E C 0.628 177.252 176.600 0.041 0.000 0.982 256 E CA 0.613 57.033 56.400 0.035 0.000 0.809 256 E CB 0.202 29.932 29.700 0.050 0.000 0.756 256 E HN 0.427 nan 8.360 nan 0.000 0.459 257 Y N 1.091 121.372 120.300 -0.033 0.000 2.328 257 Y HA 0.282 4.831 4.550 -0.001 0.000 0.337 257 Y C -0.365 175.533 175.900 -0.004 0.000 1.008 257 Y CA -1.043 57.028 58.100 -0.049 0.000 1.129 257 Y CB 0.937 39.379 38.460 -0.031 0.000 1.185 257 Y HN -0.258 nan 8.280 nan 0.000 0.476 258 V N 2.387 122.055 119.914 -0.410 0.000 3.001 258 V HA 0.679 4.798 4.120 -0.001 0.000 0.314 258 V C -1.419 174.600 176.094 -0.125 0.000 1.099 258 V CA -1.243 61.017 62.300 -0.066 0.000 0.989 258 V CB 2.132 33.933 31.823 -0.036 0.000 1.040 258 V HN 0.561 nan 8.190 nan 0.000 0.434 259 F N 1.047 121.172 119.950 0.292 0.000 2.563 259 F HA 0.685 5.211 4.527 -0.001 0.000 0.316 259 F C 0.257 176.356 175.800 0.497 0.000 1.076 259 F CA -0.748 57.509 58.000 0.429 0.000 0.921 259 F CB 1.925 41.165 39.000 0.402 0.000 1.209 259 F HN 0.675 nan 8.300 nan 0.000 0.462 260 R N 2.045 122.917 120.500 0.620 0.000 2.490 260 R HA 0.606 4.945 4.340 -0.001 0.000 0.280 260 R C -0.633 175.814 176.300 0.244 0.000 1.077 260 R CA -0.351 55.828 56.100 0.133 0.000 1.065 260 R CB 1.044 31.201 30.300 -0.238 0.000 1.003 260 R HN 0.810 nan 8.270 nan 0.000 0.470 261 A N 3.834 126.738 122.820 0.140 0.000 2.476 261 A HA 0.320 4.640 4.320 -0.001 0.000 0.275 261 A C 0.354 177.942 177.584 0.007 0.000 1.133 261 A CA 0.222 52.276 52.037 0.028 0.000 0.797 261 A CB -0.162 18.713 19.000 -0.209 0.000 1.081 261 A HN 0.881 nan 8.150 nan 0.000 0.510 262 A N 6.067 128.992 122.820 0.176 0.000 2.580 262 A HA 0.405 4.724 4.320 -0.001 0.000 0.244 262 A C -1.865 175.802 177.584 0.139 0.000 1.045 262 A CA -0.624 51.468 52.037 0.092 0.000 0.761 262 A CB -0.414 18.697 19.000 0.185 0.000 0.962 262 A HN 0.689 nan 8.150 nan 0.000 0.512 263 P HA 0.105 nan 4.420 nan 0.000 0.271 263 P C 0.092 177.405 177.300 0.021 0.000 1.233 263 P CA 0.151 63.273 63.100 0.035 0.000 0.764 263 P CB 0.707 32.382 31.700 -0.042 0.000 0.825 264 L N 2.055 123.301 121.223 0.037 0.000 2.592 264 L HA 0.140 4.479 4.340 -0.001 0.000 0.227 264 L C 1.458 178.167 176.870 -0.268 0.000 1.127 264 L CA -0.222 54.534 54.840 -0.140 0.000 0.884 264 L CB -0.287 41.638 42.059 -0.225 0.000 1.065 264 L HN 0.256 nan 8.230 nan 0.000 0.457 265 R N 1.933 122.318 120.500 -0.192 0.000 2.585 265 R HA -0.042 4.297 4.340 -0.001 0.000 0.275 265 R C 0.498 176.696 176.300 -0.170 0.000 1.018 265 R CA 0.238 56.209 56.100 -0.215 0.000 1.072 265 R CB -0.042 30.212 30.300 -0.075 0.000 0.953 265 R HN 0.318 nan 8.270 nan 0.000 0.419 266 N N 0.180 118.765 118.700 -0.192 0.000 2.708 266 N HA -0.210 4.529 4.740 -0.001 0.000 0.251 266 N C 1.053 176.506 175.510 -0.094 0.000 1.123 266 N CA 0.944 53.918 53.050 -0.126 0.000 0.739 266 N CB -1.108 37.337 38.487 -0.071 0.000 1.113 266 N HN 0.430 nan 8.380 nan 0.000 0.561 267 V N 0.565 120.392 119.914 -0.145 0.000 2.469 267 V HA -0.230 3.890 4.120 -0.001 0.000 0.251 267 V C 2.371 178.478 176.094 0.021 0.000 1.064 267 V CA 2.614 64.868 62.300 -0.076 0.000 1.066 267 V CB -0.449 31.235 31.823 -0.232 0.000 0.667 267 V HN 0.552 nan 8.190 nan 0.000 0.461 268 A N -0.493 122.290 122.820 -0.062 0.000 2.019 268 A HA -0.075 4.245 4.320 -0.001 0.000 0.219 268 A C 1.987 179.605 177.584 0.056 0.000 1.164 268 A CA 1.836 53.872 52.037 -0.002 0.000 0.644 268 A CB -0.421 18.535 19.000 -0.072 0.000 0.805 268 A HN 0.618 nan 8.150 nan 0.000 0.449 269 L N -0.504 120.736 121.223 0.029 0.000 2.567 269 L HA 0.055 4.394 4.340 -0.001 0.000 0.225 269 L C 1.345 178.232 176.870 0.029 0.000 1.119 269 L CA 1.084 55.941 54.840 0.028 0.000 0.871 269 L CB -0.143 41.921 42.059 0.008 0.000 1.036 269 L HN 0.504 nan 8.230 nan 0.000 0.459 270 T N -2.945 111.638 114.554 0.047 0.000 3.331 270 T HA 0.527 4.876 4.350 -0.001 0.000 0.282 270 T C 0.507 175.076 174.700 -0.219 0.000 1.010 270 T CA -0.300 61.793 62.100 -0.011 0.000 0.928 270 T CB 0.291 69.183 68.868 0.040 0.000 1.154 270 T HN 0.095 nan 8.240 nan 0.000 0.516 271 A N 3.087 125.633 122.820 -0.456 0.000 2.507 271 A HA 0.573 4.893 4.320 -0.001 0.000 0.235 271 A C -1.896 175.309 177.584 -0.632 0.000 1.070 271 A CA -1.008 50.421 52.037 -1.015 0.000 0.768 271 A CB -0.102 18.542 19.000 -0.593 0.000 1.011 271 A HN 0.434 nan 8.150 nan 0.000 0.502 272 P HA 0.373 nan 4.420 nan 0.000 0.277 272 P C -1.118 175.611 177.300 -0.951 0.000 1.271 272 P CA 0.041 62.342 63.100 -1.332 0.000 0.795 272 P CB 0.292 30.951 31.700 -1.735 0.000 1.101 273 Y N -1.533 118.519 120.300 -0.413 0.000 2.549 273 Y HA 0.558 5.108 4.550 -0.001 0.000 0.339 273 Y C 0.365 176.097 175.900 -0.281 0.000 1.053 273 Y CA -0.277 57.597 58.100 -0.377 0.000 1.105 273 Y CB 0.553 38.710 38.460 -0.506 0.000 1.258 273 Y HN 0.327 nan 8.280 nan 0.000 0.478 274 F N -0.820 119.211 119.950 0.134 0.000 2.183 274 F HA -0.260 4.267 4.527 -0.001 0.000 0.318 274 F C 1.560 177.062 175.800 -0.497 0.000 1.154 274 F CA 0.154 58.121 58.000 -0.055 0.000 0.912 274 F CB -0.459 38.439 39.000 -0.170 0.000 4.135 274 F HN 0.823 nan 8.300 nan 0.000 0.137 275 H N -0.451 118.207 119.070 -0.687 0.000 2.489 275 H HA -0.007 4.548 4.556 -0.001 0.000 0.293 275 H C 1.514 176.426 175.328 -0.693 0.000 1.066 275 H CA 1.675 56.814 56.048 -1.514 0.000 1.305 275 H CB -0.342 28.858 29.762 -0.937 0.000 1.386 275 H HN 0.544 nan 8.280 nan 0.000 0.551 276 S N -0.966 114.160 115.700 -0.957 0.000 2.524 276 S HA 0.293 4.762 4.470 -0.001 0.000 0.215 276 S C 1.575 175.930 174.600 -0.408 0.000 0.986 276 S CA 0.147 57.966 58.200 -0.636 0.000 0.911 276 S CB 0.079 62.856 63.200 -0.706 0.000 0.805 276 S HN 0.737 nan 8.310 nan 0.000 0.501 277 G N 1.414 109.981 108.800 -0.388 0.000 2.246 277 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.273 277 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.273 277 G C 0.569 175.179 174.900 -0.484 0.000 1.055 277 G CA 0.460 45.321 45.100 -0.398 0.000 0.851 277 G HN 1.412 nan 8.290 nan 0.000 0.500 278 V N -3.889 115.738 119.914 -0.479 0.000 3.661 278 V HA 0.520 4.639 4.120 -0.001 0.000 0.271 278 V C 1.011 176.865 176.094 -0.399 0.000 1.315 278 V CA 0.513 62.524 62.300 -0.481 0.000 1.072 278 V CB 0.783 32.149 31.823 -0.763 0.000 0.830 278 V HN 0.426 nan 8.190 nan 0.000 0.443 279 V N 0.931 120.644 119.914 -0.334 0.000 2.350 279 V HA 0.322 4.442 4.120 -0.001 0.000 0.276 279 V C 0.339 176.343 176.094 -0.151 0.000 1.028 279 V CA -0.206 62.079 62.300 -0.025 0.000 0.860 279 V CB 0.935 32.932 31.823 0.290 0.000 0.990 279 V HN 0.584 nan 8.190 nan 0.000 0.453 280 W N 1.146 122.504 121.300 0.097 0.000 2.812 280 W HA 0.224 4.883 4.660 -0.001 0.000 0.263 280 W C 0.932 177.537 176.519 0.144 0.000 1.284 280 W CA -0.174 57.188 57.345 0.028 0.000 1.430 280 W CB 0.635 30.104 29.460 0.014 0.000 1.088 280 W HN 0.400 nan 8.180 nan 0.000 0.623 281 E N 1.234 121.671 120.200 0.394 0.000 2.134 281 E HA 0.087 4.437 4.350 -0.001 0.000 0.278 281 E C 0.756 177.530 176.600 0.290 0.000 0.959 281 E CA -0.379 56.208 56.400 0.313 0.000 0.783 281 E CB 2.152 31.986 29.700 0.223 0.000 1.095 281 E HN -0.025 nan 8.360 nan 0.000 0.399 282 L N 4.059 125.424 121.223 0.235 0.000 2.083 282 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 282 L C 1.965 178.801 176.870 -0.057 0.000 1.083 282 L CA 2.335 57.130 54.840 -0.077 0.000 0.752 282 L CB -0.557 41.423 42.059 -0.132 0.000 0.899 282 L HN 0.661 nan 8.230 nan 0.000 0.433 283 A N -0.900 121.935 122.820 0.025 0.000 1.948 283 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 283 A C 2.220 179.842 177.584 0.063 0.000 1.177 283 A CA 1.847 53.904 52.037 0.035 0.000 0.636 283 A CB -0.595 18.435 19.000 0.050 0.000 0.815 283 A HN 0.519 nan 8.150 nan 0.000 0.449 284 E N -0.231 120.034 120.200 0.109 0.000 2.072 284 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 284 E C 2.414 179.127 176.600 0.189 0.000 0.985 284 E CA 1.181 57.672 56.400 0.152 0.000 0.801 284 E CB -0.634 29.189 29.700 0.206 0.000 0.750 284 E HN 0.542 nan 8.360 nan 0.000 0.452 285 A N 0.813 123.743 122.820 0.184 0.000 1.917 285 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 285 A C 2.618 180.303 177.584 0.169 0.000 1.182 285 A CA 1.803 53.984 52.037 0.241 0.000 0.633 285 A CB -0.783 18.060 19.000 -0.262 0.000 0.819 285 A HN 0.157 nan 8.150 nan 0.000 0.448 286 V N -0.172 119.763 119.914 0.035 0.000 2.295 286 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 286 V C 2.488 178.624 176.094 0.070 0.000 1.049 286 V CA 2.431 64.752 62.300 0.036 0.000 1.024 286 V CB -0.666 31.162 31.823 0.009 0.000 0.648 286 V HN 0.556 nan 8.190 nan 0.000 0.447 287 K N -0.335 120.109 120.400 0.075 0.000 2.063 287 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 287 K C 2.035 178.679 176.600 0.073 0.000 1.048 287 K CA 1.637 57.964 56.287 0.067 0.000 0.928 287 K CB -0.323 32.217 32.500 0.067 0.000 0.713 287 K HN 0.382 nan 8.250 nan 0.000 0.442 288 I N 0.757 121.393 120.570 0.110 0.000 2.208 288 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 288 I C 2.027 178.186 176.117 0.070 0.000 1.097 288 I CA 1.029 62.378 61.300 0.082 0.000 1.363 288 I CB -0.114 37.933 38.000 0.078 0.000 1.051 288 I HN 0.236 nan 8.210 nan 0.000 0.413 289 M N -0.035 119.637 119.600 0.121 0.000 2.682 289 M HA 0.004 4.483 4.480 -0.001 0.000 0.235 289 M C 1.032 177.344 176.300 0.020 0.000 1.114 289 M CA 0.477 55.830 55.300 0.087 0.000 1.053 289 M CB -0.708 31.969 32.600 0.128 0.000 1.599 289 M HN 0.070 nan 8.290 nan 0.000 0.520 290 S N 1.172 116.882 115.700 0.017 0.000 2.592 290 S HA 0.358 4.828 4.470 -0.001 0.000 0.305 290 S C -0.429 174.161 174.600 -0.016 0.000 1.118 290 S CA -0.300 57.898 58.200 -0.005 0.000 1.075 290 S CB 0.147 63.352 63.200 0.008 0.000 1.107 290 S HN 0.212 nan 8.310 nan 0.000 0.503 291 S N 2.846 118.520 115.700 -0.043 0.000 2.541 291 S HA 0.628 5.098 4.470 -0.001 0.000 0.280 291 S C 0.971 175.534 174.600 -0.061 0.000 1.112 291 S CA -0.374 57.797 58.200 -0.048 0.000 0.925 291 S CB 1.702 64.862 63.200 -0.066 0.000 1.067 291 S HN 0.765 nan 8.310 nan 0.000 0.479 292 A N 1.735 124.535 122.820 -0.033 0.000 1.933 292 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 292 A C 1.859 179.426 177.584 -0.028 0.000 1.175 292 A CA 1.353 53.376 52.037 -0.024 0.000 0.628 292 A CB -0.579 18.420 19.000 -0.001 0.000 0.814 292 A HN 0.844 nan 8.150 nan 0.000 0.444 293 Q N -0.807 118.980 119.800 -0.022 0.000 2.197 293 Q HA -0.133 4.207 4.340 -0.001 0.000 0.207 293 Q C 1.512 177.391 176.000 -0.202 0.000 0.984 293 Q CA 1.175 56.984 55.803 0.011 0.000 0.869 293 Q CB -0.206 28.600 28.738 0.113 0.000 0.906 293 Q HN 0.634 nan 8.270 nan 0.000 0.426 294 I N -1.348 119.023 120.570 -0.333 0.000 3.860 294 I HA 0.073 4.242 4.170 -0.001 0.000 0.319 294 I C 1.204 177.175 176.117 -0.245 0.000 1.279 294 I CA 0.878 61.877 61.300 -0.503 0.000 1.220 294 I CB 0.138 37.867 38.000 -0.452 0.000 1.027 294 I HN 0.334 nan 8.210 nan 0.000 0.428 295 G N 2.305 111.024 108.800 -0.136 0.000 2.143 295 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.249 295 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.249 295 G C 0.461 175.315 174.900 -0.076 0.000 0.981 295 G CA 0.660 45.713 45.100 -0.078 0.000 0.665 295 G HN 0.471 nan 8.290 nan 0.000 0.528 296 T N -2.380 112.121 114.554 -0.088 0.000 2.949 296 T HA 0.817 5.166 4.350 -0.001 0.000 0.287 296 T C -0.713 173.958 174.700 -0.049 0.000 1.034 296 T CA -0.504 61.553 62.100 -0.073 0.000 1.018 296 T CB 3.025 71.843 68.868 -0.084 0.000 1.135 296 T HN 0.337 nan 8.240 nan 0.000 0.532 297 E N 0.658 120.837 120.200 -0.036 0.000 2.748 297 E HA 0.259 4.609 4.350 -0.001 0.000 0.320 297 E C -1.646 174.946 176.600 -0.013 0.000 0.996 297 E CA -0.480 55.908 56.400 -0.020 0.000 0.835 297 E CB 1.798 31.489 29.700 -0.016 0.000 1.265 297 E HN 0.614 nan 8.360 nan 0.000 0.420 298 L N 1.757 122.978 121.223 -0.003 0.000 2.365 298 L HA 0.463 4.802 4.340 -0.001 0.000 0.273 298 L C 0.855 177.730 176.870 0.009 0.000 1.000 298 L CA -0.995 53.848 54.840 0.005 0.000 0.819 298 L CB 1.949 44.016 42.059 0.014 0.000 1.284 298 L HN 0.618 nan 8.230 nan 0.000 0.418 299 T N -3.030 111.530 114.554 0.010 0.000 2.802 299 T HA 0.020 4.369 4.350 -0.001 0.000 0.305 299 T C 0.744 175.454 174.700 0.016 0.000 1.053 299 T CA -0.550 61.557 62.100 0.011 0.000 1.058 299 T CB 0.915 69.789 68.868 0.010 0.000 0.988 299 T HN 0.507 nan 8.240 nan 0.000 0.539 300 D N 0.026 120.435 120.400 0.016 0.000 2.149 300 D HA -0.117 4.523 4.640 -0.001 0.000 0.198 300 D C 2.031 178.344 176.300 0.021 0.000 0.990 300 D CA 1.281 55.292 54.000 0.019 0.000 0.839 300 D CB -0.275 40.536 40.800 0.018 0.000 0.948 300 D HN 0.692 nan 8.370 nan 0.000 0.460 301 Q N 0.833 120.644 119.800 0.018 0.000 2.124 301 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 301 Q C 1.937 177.951 176.000 0.023 0.000 0.977 301 Q CA 1.439 57.253 55.803 0.018 0.000 0.850 301 Q CB -0.166 28.581 28.738 0.014 0.000 0.901 301 Q HN 0.333 nan 8.270 nan 0.000 0.429 302 Q N -1.016 118.798 119.800 0.023 0.000 2.167 302 Q HA -0.038 4.302 4.340 -0.001 0.000 0.202 302 Q C 1.899 177.925 176.000 0.043 0.000 0.970 302 Q CA 1.122 56.944 55.803 0.031 0.000 0.855 302 Q CB -0.117 28.636 28.738 0.025 0.000 0.911 302 Q HN 0.490 nan 8.270 nan 0.000 0.438 303 A N 1.066 123.909 122.820 0.038 0.000 1.872 303 A HA -0.208 4.111 4.320 -0.001 0.000 0.214 303 A C 1.905 179.514 177.584 0.041 0.000 1.187 303 A CA 1.274 53.336 52.037 0.042 0.000 0.614 303 A CB -0.436 18.585 19.000 0.036 0.000 0.826 303 A HN 0.352 nan 8.150 nan 0.000 0.442 304 E N -0.182 120.038 120.200 0.033 0.000 2.085 304 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 304 E C 1.276 177.896 176.600 0.033 0.000 0.994 304 E CA 1.566 57.984 56.400 0.029 0.000 0.801 304 E CB -0.117 29.598 29.700 0.024 0.000 0.743 304 E HN 0.534 nan 8.360 nan 0.000 0.453 305 D N 0.229 120.653 120.400 0.040 0.000 2.097 305 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 305 D C 2.026 178.379 176.300 0.088 0.000 0.984 305 D CA 0.863 54.893 54.000 0.049 0.000 0.826 305 D CB -0.215 40.608 40.800 0.038 0.000 0.973 305 D HN 0.281 nan 8.370 nan 0.000 0.460 306 I N 0.805 121.440 120.570 0.110 0.000 2.286 306 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 306 I C 2.210 178.392 176.117 0.109 0.000 1.115 306 I CA 1.018 62.432 61.300 0.189 0.000 1.392 306 I CB -0.302 37.831 38.000 0.222 0.000 1.065 306 I HN -0.012 nan 8.210 nan 0.000 0.418 307 T N 0.816 115.394 114.554 0.041 0.000 2.708 307 T HA -0.185 4.164 4.350 -0.001 0.000 0.266 307 T C 2.084 176.751 174.700 -0.055 0.000 1.037 307 T CA 1.524 63.608 62.100 -0.027 0.000 1.146 307 T CB -0.341 68.519 68.868 -0.014 0.000 0.865 307 T HN 0.485 nan 8.240 nan 0.000 0.435 308 A N 1.484 124.297 122.820 -0.012 0.000 1.883 308 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 308 A C 2.023 179.579 177.584 -0.047 0.000 1.186 308 A CA 1.719 53.742 52.037 -0.023 0.000 0.624 308 A CB -1.099 17.907 19.000 0.010 0.000 0.822 308 A HN 0.509 nan 8.150 nan 0.000 0.444 309 F N 0.725 120.597 119.950 -0.131 0.000 2.154 309 F HA -0.164 4.362 4.527 -0.001 0.000 0.301 309 F C 1.699 177.319 175.800 -0.299 0.000 1.087 309 F CA 1.691 59.573 58.000 -0.197 0.000 1.274 309 F CB -0.357 38.523 39.000 -0.199 0.000 1.009 309 F HN 0.142 nan 8.300 nan 0.000 0.485 310 L N -0.103 120.723 121.223 -0.662 0.000 2.291 310 L HA -0.028 4.312 4.340 -0.001 0.000 0.214 310 L C 2.767 179.258 176.870 -0.633 0.000 1.120 310 L CA 0.862 55.184 54.840 -0.862 0.000 0.799 310 L CB -1.418 40.311 42.059 -0.551 0.000 0.925 310 L HN 0.339 nan 8.230 nan 0.000 0.446 311 G N -0.008 108.549 108.800 -0.405 0.000 2.450 311 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.220 311 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.220 311 G C 1.619 176.342 174.900 -0.294 0.000 1.130 311 G CA 1.318 46.251 45.100 -0.277 0.000 0.760 311 G HN 0.458 nan 8.290 nan 0.000 0.557 312 T N -0.926 113.401 114.554 -0.377 0.000 3.163 312 T HA 0.193 4.542 4.350 -0.001 0.000 0.260 312 T C 1.874 176.369 174.700 -0.342 0.000 1.156 312 T CA 0.229 62.161 62.100 -0.280 0.000 1.072 312 T CB -0.174 68.612 68.868 -0.137 0.000 0.937 312 T HN 0.212 nan 8.240 nan 0.000 0.528 313 L N 1.023 121.918 121.223 -0.547 0.000 2.611 313 L HA 0.211 4.550 4.340 -0.001 0.000 0.229 313 L C 0.451 177.142 176.870 -0.298 0.000 1.137 313 L CA -0.117 54.404 54.840 -0.532 0.000 0.901 313 L CB -0.256 41.280 42.059 -0.871 0.000 1.098 313 L HN 0.191 nan 8.230 nan 0.000 0.456 314 T N 0.879 115.301 114.554 -0.220 0.000 2.723 314 T HA 0.416 4.765 4.350 -0.001 0.000 0.297 314 T C 0.652 175.302 174.700 -0.083 0.000 0.925 314 T CA -0.239 61.780 62.100 -0.134 0.000 1.030 314 T CB 1.411 70.212 68.868 -0.111 0.000 0.905 314 T HN 0.339 nan 8.240 nan 0.000 0.502 315 G N 2.131 110.895 108.800 -0.060 0.000 2.568 315 G HA2 0.467 4.426 3.960 -0.001 0.000 0.293 315 G HA3 0.467 4.426 3.960 -0.001 0.000 0.293 315 G C -0.631 174.256 174.900 -0.022 0.000 1.347 315 G CA -0.855 44.227 45.100 -0.030 0.000 1.039 315 G HN 0.669 nan 8.290 nan 0.000 0.523 316 E N 0.942 121.135 120.200 -0.012 0.000 2.299 316 E HA 0.092 4.442 4.350 -0.001 0.000 0.272 316 E C -0.166 176.427 176.600 -0.011 0.000 1.043 316 E CA -0.096 56.298 56.400 -0.009 0.000 0.895 316 E CB 0.723 30.420 29.700 -0.005 0.000 1.011 316 E HN 0.211 nan 8.360 nan 0.000 0.432 317 Q N 3.125 122.921 119.800 -0.007 0.000 2.314 317 Q HA 0.209 4.549 4.340 -0.001 0.000 0.258 317 Q C -2.121 173.877 176.000 -0.004 0.000 0.954 317 Q CA -1.938 53.862 55.803 -0.005 0.000 0.890 317 Q CB 0.046 28.788 28.738 0.007 0.000 1.210 317 Q HN 0.320 nan 8.270 nan 0.000 0.410 318 P HA 0.003 nan 4.420 nan 0.000 0.268 318 P C -0.674 176.637 177.300 0.018 0.000 1.204 318 P CA -0.229 62.863 63.100 -0.013 0.000 0.768 318 P CB 0.479 32.151 31.700 -0.047 0.000 0.842 319 V N 2.256 122.182 119.914 0.020 0.000 2.350 319 V HA 0.564 4.683 4.120 -0.001 0.000 0.276 319 V C -0.452 175.666 176.094 0.040 0.000 1.028 319 V CA -0.417 61.903 62.300 0.033 0.000 0.860 319 V CB 0.423 32.260 31.823 0.022 0.000 0.990 319 V HN 0.284 nan 8.190 nan 0.000 0.453 320 I N 4.467 125.073 120.570 0.060 0.000 2.406 320 I HA 0.432 4.602 4.170 -0.001 0.000 0.290 320 I C -0.304 175.808 176.117 -0.009 0.000 0.999 320 I CA -0.371 60.963 61.300 0.058 0.000 1.124 320 I CB 1.715 39.810 38.000 0.158 0.000 1.289 320 I HN 0.580 nan 8.210 nan 0.000 0.441 321 D N 5.051 125.421 120.400 -0.050 0.000 2.401 321 D HA -0.013 4.627 4.640 -0.001 0.000 0.254 321 D C 0.184 176.367 176.300 -0.195 0.000 1.192 321 D CA 0.207 54.159 54.000 -0.080 0.000 0.885 321 D CB 0.530 41.287 40.800 -0.072 0.000 1.147 321 D HN 0.375 nan 8.370 nan 0.000 0.478 322 H N 4.279 123.193 119.070 -0.259 0.000 3.004 322 H HA 0.080 4.635 4.556 -0.001 0.000 0.316 322 H C -2.073 173.033 175.328 -0.370 0.000 1.014 322 H CA -1.037 54.743 56.048 -0.446 0.000 1.454 322 H CB 0.638 30.233 29.762 -0.278 0.000 1.472 322 H HN 0.200 nan 8.280 nan 0.000 0.571 323 P HA 0.097 nan 4.420 nan 0.000 0.274 323 P C -0.352 176.926 177.300 -0.037 0.000 1.231 323 P CA -0.494 62.457 63.100 -0.248 0.000 0.790 323 P CB 1.338 32.843 31.700 -0.326 0.000 0.951 324 I N 2.540 123.081 120.570 -0.048 0.000 2.315 324 I HA 0.254 4.423 4.170 -0.001 0.000 0.291 324 I C 0.849 176.938 176.117 -0.047 0.000 1.006 324 I CA -0.736 60.553 61.300 -0.019 0.000 1.265 324 I CB 0.321 38.300 38.000 -0.035 0.000 1.387 324 I HN 0.253 nan 8.210 nan 0.000 0.475 325 L N 7.506 128.719 121.223 -0.015 0.000 2.418 325 L HA 0.370 4.710 4.340 -0.001 0.000 0.265 325 L C -1.938 174.867 176.870 -0.108 0.000 1.143 325 L CA -1.710 53.098 54.840 -0.052 0.000 0.809 325 L CB 0.003 42.088 42.059 0.043 0.000 1.124 325 L HN 0.332 nan 8.230 nan 0.000 0.456 326 P HA -0.026 nan 4.420 nan 0.000 0.266 326 P C -0.543 176.719 177.300 -0.064 0.000 1.195 326 P CA -0.147 62.822 63.100 -0.219 0.000 0.768 326 P CB 0.664 32.066 31.700 -0.496 0.000 0.838 327 V N 4.494 124.392 119.914 -0.028 0.000 2.614 327 V HA 0.147 4.267 4.120 -0.001 0.000 0.291 327 V C 0.809 176.927 176.094 0.041 0.000 1.049 327 V CA -0.413 61.894 62.300 0.011 0.000 1.038 327 V CB 0.231 32.058 31.823 0.007 0.000 0.980 327 V HN 0.554 nan 8.190 nan 0.000 0.481 328 R N 4.326 124.860 120.500 0.055 0.000 2.738 328 R HA 0.469 4.809 4.340 -0.001 0.000 0.268 328 R C 0.026 176.357 176.300 0.051 0.000 1.062 328 R CA 0.156 56.297 56.100 0.068 0.000 1.158 328 R CB 0.524 30.864 30.300 0.065 0.000 1.046 328 R HN 0.802 nan 8.270 nan 0.000 0.493 329 T N -2.274 112.312 114.554 0.053 0.000 2.762 329 T HA 0.400 4.749 4.350 -0.001 0.000 0.272 329 T C 1.257 175.977 174.700 0.034 0.000 0.982 329 T CA -0.482 61.643 62.100 0.040 0.000 1.013 329 T CB 1.314 70.207 68.868 0.041 0.000 1.309 329 T HN 0.528 nan 8.240 nan 0.000 0.572 330 G N 0.102 108.918 108.800 0.027 0.000 2.448 330 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.219 330 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.219 330 G C 1.262 176.174 174.900 0.020 0.000 1.127 330 G CA 1.298 46.411 45.100 0.022 0.000 0.766 330 G HN 1.109 nan 8.290 nan 0.000 0.552 331 T N -2.354 112.214 114.554 0.022 0.000 3.129 331 T HA 0.252 4.602 4.350 -0.001 0.000 0.267 331 T C 0.663 175.376 174.700 0.022 0.000 1.018 331 T CA -0.120 61.991 62.100 0.018 0.000 0.903 331 T CB 0.165 69.042 68.868 0.014 0.000 1.067 331 T HN -0.050 nan 8.240 nan 0.000 0.549 332 T N 5.364 119.937 114.554 0.032 0.000 2.871 332 T HA 0.233 4.582 4.350 -0.001 0.000 0.296 332 T C -2.381 172.336 174.700 0.028 0.000 0.998 332 T CA -0.474 61.648 62.100 0.038 0.000 1.162 332 T CB 0.370 69.271 68.868 0.055 0.000 0.947 332 T HN 0.248 nan 8.240 nan 0.000 0.536 333 P HA 0.076 nan 4.420 nan 0.000 0.264 333 P C -0.096 177.215 177.300 0.019 0.000 1.183 333 P CA -0.111 62.997 63.100 0.013 0.000 0.763 333 P CB 0.338 32.041 31.700 0.004 0.000 0.807 334 L N 5.219 126.451 121.223 0.015 0.000 2.426 334 L HA 0.241 4.580 4.340 -0.001 0.000 0.271 334 L C -1.373 175.507 176.870 0.017 0.000 1.169 334 L CA -1.806 53.045 54.840 0.018 0.000 0.836 334 L CB -0.204 41.864 42.059 0.014 0.000 1.112 334 L HN 0.301 nan 8.230 nan 0.000 0.465 335 P HA 0.059 nan 4.420 nan 0.000 0.268 335 P C -0.588 176.721 177.300 0.015 0.000 1.205 335 P CA -0.284 62.829 63.100 0.021 0.000 0.771 335 P CB 0.514 32.230 31.700 0.027 0.000 0.858 336 T N 4.836 119.397 114.554 0.012 0.000 2.794 336 T HA 0.180 4.529 4.350 -0.001 0.000 0.296 336 T C -1.305 173.400 174.700 0.009 0.000 0.949 336 T CA -0.729 61.375 62.100 0.008 0.000 1.101 336 T CB 0.391 69.262 68.868 0.004 0.000 0.905 336 T HN 0.331 nan 8.240 nan 0.000 0.516 337 P HA -0.006 nan 4.420 nan 0.000 0.219 337 P C 0.434 177.739 177.300 0.008 0.000 1.146 337 P CA 0.546 63.652 63.100 0.009 0.000 0.808 337 P CB 0.026 31.730 31.700 0.007 0.000 0.779 338 M N 0.000 119.604 119.600 0.007 0.000 2.572 338 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 338 M CA 0.000 55.304 55.300 0.006 0.000 0.988 338 M CB 0.000 32.605 32.600 0.008 0.000 1.302 338 M HN 0.000 nan 8.290 nan 0.000 0.411