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_B DATA FIRST_RESID 4 DATA SEQUENCE AIDNGALREE AKGVFEAIPE KMTAIKQTXX 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 PGAXXXXXXD 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 0.000 177.595 177.584 0.019 0.000 1.274 4 A CA 0.000 52.045 52.037 0.014 0.000 0.836 4 A CB 0.000 19.005 19.000 0.008 0.000 0.831 5 I N 0.584 121.167 120.570 0.023 0.000 7.316 5 I HA -0.187 3.983 4.170 0.001 0.000 0.126 5 I C -0.228 175.920 176.117 0.051 0.000 1.806 5 I CA 0.842 62.163 61.300 0.035 0.000 2.125 5 I CB -0.967 37.047 38.000 0.023 0.000 3.572 5 I HN 0.767 nan 8.210 nan 0.000 0.196 6 D N 3.540 123.973 120.400 0.056 0.000 2.344 6 D HA 0.095 4.735 4.640 0.001 0.000 0.253 6 D C 1.258 177.621 176.300 0.106 0.000 1.255 6 D CA 0.041 54.080 54.000 0.065 0.000 0.894 6 D CB 0.580 41.409 40.800 0.049 0.000 1.067 6 D HN 0.255 nan 8.370 nan 0.000 0.492 7 N N 2.992 121.771 118.700 0.131 0.000 2.069 7 N HA -0.149 4.592 4.740 0.001 0.000 0.191 7 N C 1.806 177.422 175.510 0.177 0.000 1.031 7 N CA 1.403 54.592 53.050 0.232 0.000 0.852 7 N CB -0.343 38.279 38.487 0.224 0.000 1.018 7 N HN 0.608 nan 8.380 nan 0.000 0.423 8 G N 0.552 109.397 108.800 0.075 0.000 2.442 8 G HA2 -0.184 3.777 3.960 0.001 0.000 0.219 8 G HA3 -0.184 3.777 3.960 0.001 0.000 0.219 8 G C 1.645 176.575 174.900 0.050 0.000 1.141 8 G CA 1.244 46.360 45.100 0.026 0.000 0.763 8 G HN 0.476 nan 8.290 nan 0.000 0.554 9 A N 0.144 123.007 122.820 0.072 0.000 1.898 9 A HA 0.220 4.540 4.320 0.001 0.000 0.214 9 A C 2.320 179.967 177.584 0.105 0.000 1.183 9 A CA 1.422 53.500 52.037 0.068 0.000 0.622 9 A CB -0.357 18.676 19.000 0.054 0.000 0.824 9 A HN 0.411 nan 8.150 nan 0.000 0.444 10 L N -0.042 121.277 121.223 0.160 0.000 2.046 10 L HA -0.093 4.248 4.340 0.001 0.000 0.208 10 L C 2.465 179.526 176.870 0.319 0.000 1.077 10 L CA 2.306 57.278 54.840 0.220 0.000 0.747 10 L CB -0.445 41.753 42.059 0.233 0.000 0.896 10 L HN 0.472 nan 8.230 nan 0.000 0.432 11 R N -0.477 120.212 120.500 0.314 0.000 2.066 11 R HA -0.236 4.105 4.340 0.001 0.000 0.232 11 R C 2.272 178.639 176.300 0.112 0.000 1.131 11 R CA 1.626 57.834 56.100 0.180 0.000 0.955 11 R CB -0.294 29.894 30.300 -0.187 0.000 0.851 11 R HN 0.539 nan 8.270 nan 0.000 0.432 12 E N 0.886 121.128 120.200 0.069 0.000 2.058 12 E HA -0.274 4.077 4.350 0.001 0.000 0.194 12 E C 1.791 178.430 176.600 0.064 0.000 0.997 12 E CA 2.116 58.543 56.400 0.044 0.000 0.801 12 E CB -0.212 29.504 29.700 0.026 0.000 0.746 12 E HN 0.531 nan 8.360 nan 0.000 0.450 13 E N -0.207 120.046 120.200 0.089 0.000 2.058 13 E HA -0.213 4.137 4.350 0.001 0.000 0.194 13 E C 1.989 178.652 176.600 0.105 0.000 0.997 13 E CA 1.536 57.982 56.400 0.077 0.000 0.801 13 E CB -0.465 29.284 29.700 0.081 0.000 0.746 13 E HN 0.383 nan 8.360 nan 0.000 0.450 14 A N 0.773 123.736 122.820 0.238 0.000 1.978 14 A HA -0.215 4.105 4.320 0.001 0.000 0.220 14 A C 2.043 179.810 177.584 0.304 0.000 1.170 14 A CA 1.754 54.044 52.037 0.422 0.000 0.636 14 A CB -0.408 19.014 19.000 0.703 0.000 0.810 14 A HN 0.181 nan 8.150 nan 0.000 0.448 15 K N -0.941 119.567 120.400 0.180 0.000 2.217 15 K HA -0.040 4.280 4.320 0.001 0.000 0.202 15 K C 1.850 178.471 176.600 0.036 0.000 1.051 15 K CA 0.753 57.105 56.287 0.108 0.000 0.952 15 K CB -0.260 32.270 32.500 0.050 0.000 0.736 15 K HN 0.473 nan 8.250 nan 0.000 0.453 16 G N 0.013 108.809 108.800 -0.006 0.000 2.679 16 G HA2 -0.110 3.851 3.960 0.001 0.000 0.212 16 G HA3 -0.110 3.851 3.960 0.001 0.000 0.212 16 G C 1.135 175.953 174.900 -0.136 0.000 1.137 16 G CA 0.409 45.473 45.100 -0.060 0.000 0.787 16 G HN 0.232 nan 8.290 nan 0.000 0.534 17 V N -1.400 118.377 119.914 -0.228 0.000 3.480 17 V HA 0.517 4.637 4.120 0.001 0.000 0.263 17 V C -0.363 175.404 176.094 -0.546 0.000 1.442 17 V CA -0.109 61.911 62.300 -0.466 0.000 1.053 17 V CB 0.154 31.556 31.823 -0.702 0.000 0.846 17 V HN 0.019 nan 8.190 nan 0.000 0.440 18 F N 0.689 120.658 119.950 0.032 0.000 2.618 18 F HA 0.770 5.297 4.527 0.001 0.000 0.332 18 F C 0.144 176.004 175.800 0.099 0.000 1.061 18 F CA -1.225 56.782 58.000 0.011 0.000 0.974 18 F CB 1.373 40.408 39.000 0.060 0.000 1.310 18 F HN -0.087 nan 8.300 nan 0.000 0.491 19 E N -0.098 120.302 120.200 0.333 0.000 2.367 19 E HA 0.691 5.041 4.350 0.001 0.000 0.273 19 E C -1.231 175.493 176.600 0.207 0.000 0.903 19 E CA -1.248 55.264 56.400 0.187 0.000 0.764 19 E CB 2.509 32.241 29.700 0.053 0.000 1.252 19 E HN 0.686 nan 8.360 nan 0.000 0.446 20 A N 2.367 125.247 122.820 0.100 0.000 2.351 20 A HA 0.324 4.645 4.320 0.001 0.000 0.257 20 A C 0.053 177.633 177.584 -0.007 0.000 1.087 20 A CA -0.415 51.661 52.037 0.066 0.000 0.798 20 A CB 0.238 19.235 19.000 -0.006 0.000 1.033 20 A HN 0.463 nan 8.150 nan 0.000 0.488 21 I N 2.349 122.923 120.570 0.008 0.000 2.556 21 I HA 0.142 4.313 4.170 0.001 0.000 0.284 21 I C -1.903 174.208 176.117 -0.010 0.000 1.114 21 I CA -1.534 59.747 61.300 -0.031 0.000 1.418 21 I CB 0.126 38.164 38.000 0.063 0.000 1.394 21 I HN 0.384 nan 8.210 nan 0.000 0.552 22 P HA 0.068 nan 4.420 nan 0.000 0.269 22 P C 0.759 178.086 177.300 0.045 0.000 1.215 22 P CA -0.228 62.885 63.100 0.022 0.000 0.780 22 P CB 0.844 32.582 31.700 0.063 0.000 0.898 23 E N 0.942 121.155 120.200 0.023 0.000 2.106 23 E HA -0.132 4.218 4.350 0.001 0.000 0.192 23 E C 0.578 177.190 176.600 0.019 0.000 0.984 23 E CA 1.424 57.834 56.400 0.015 0.000 0.806 23 E CB 0.144 29.846 29.700 0.003 0.000 0.750 23 E HN 0.489 nan 8.360 nan 0.000 0.458 24 K N -0.634 119.782 120.400 0.027 0.000 2.572 24 K HA 0.172 4.492 4.320 0.001 0.000 0.263 24 K C -0.924 175.694 176.600 0.030 0.000 0.932 24 K CA -0.565 55.733 56.287 0.017 0.000 0.838 24 K CB 1.267 33.767 32.500 -0.000 0.000 1.366 24 K HN -0.253 nan 8.250 nan 0.000 0.425 25 M N 2.167 121.779 119.600 0.019 0.000 2.288 25 M HA 0.230 4.710 4.480 0.001 0.000 0.334 25 M C 0.688 176.987 176.300 -0.002 0.000 1.150 25 M CA -0.113 55.200 55.300 0.022 0.000 1.118 25 M CB 1.076 33.668 32.600 -0.012 0.000 1.501 25 M HN 0.976 nan 8.290 nan 0.000 0.462 26 T N -0.023 114.533 114.554 0.003 0.000 2.980 26 T HA 0.558 4.909 4.350 0.001 0.000 0.252 26 T C -0.334 174.359 174.700 -0.012 0.000 0.962 26 T CA 0.353 62.449 62.100 -0.006 0.000 0.932 26 T CB 0.488 69.356 68.868 -0.000 0.000 1.188 26 T HN 0.773 nan 8.240 nan 0.000 0.500 27 A N 1.002 123.818 122.820 -0.006 0.000 2.612 27 A HA 0.768 5.088 4.320 0.001 0.000 0.293 27 A C -1.409 176.170 177.584 -0.008 0.000 1.075 27 A CA -0.924 51.107 52.037 -0.009 0.000 0.680 27 A CB 0.955 19.954 19.000 -0.001 0.000 1.279 27 A HN 0.475 nan 8.150 nan 0.000 0.411 28 I N -2.675 117.886 120.570 -0.016 0.000 3.239 28 I HA 0.767 4.937 4.170 0.001 0.000 0.314 28 I C 0.119 176.230 176.117 -0.008 0.000 1.126 28 I CA -1.240 60.048 61.300 -0.020 0.000 0.973 28 I CB 1.799 39.768 38.000 -0.052 0.000 1.252 28 I HN 0.724 nan 8.210 nan 0.000 0.463 29 K N 0.540 120.935 120.400 -0.009 0.000 3.129 29 K HA -0.157 4.163 4.320 0.001 0.000 0.273 29 K C -0.648 175.957 176.600 0.008 0.000 1.123 29 K CA 0.650 56.936 56.287 -0.001 0.000 0.800 29 K CB -1.182 31.318 32.500 -0.000 0.000 1.238 29 K HN 0.659 nan 8.250 nan 0.000 0.492 30 Q N 1.258 121.066 119.800 0.014 0.000 2.301 30 Q HA 0.031 4.372 4.340 0.001 0.000 0.262 30 Q C 0.776 176.786 176.000 0.017 0.000 1.168 30 Q CA 0.690 56.503 55.803 0.017 0.000 0.908 30 Q CB 0.433 29.184 28.738 0.023 0.000 1.348 30 Q HN 0.377 nan 8.270 nan 0.000 0.441 36 E N 1.563 121.768 120.200 0.008 0.000 2.494 36 E HA 0.416 4.767 4.350 0.001 0.000 0.193 36 E C 1.067 177.672 176.600 0.007 0.000 1.074 36 E CA 0.509 56.913 56.400 0.007 0.000 0.867 36 E CB -0.378 29.325 29.700 0.005 0.000 0.924 36 E HN 0.562 nan 8.360 nan 0.000 0.502 37 G N 0.896 109.701 108.800 0.009 0.000 2.622 37 G HA2 -0.327 3.633 3.960 0.001 0.000 0.272 37 G HA3 -0.327 3.633 3.960 0.001 0.000 0.272 37 G C -0.020 174.884 174.900 0.007 0.000 1.308 37 G CA -0.208 44.897 45.100 0.008 0.000 0.919 37 G HN 0.170 nan 8.290 nan 0.000 0.565 38 V N 2.569 122.486 119.914 0.005 0.000 2.406 38 V HA 0.432 4.553 4.120 0.001 0.000 0.272 38 V C -1.645 174.444 176.094 -0.008 0.000 1.043 38 V CA -0.988 61.314 62.300 0.004 0.000 0.915 38 V CB 1.494 33.323 31.823 0.010 0.000 0.988 38 V HN 0.622 nan 8.190 nan 0.000 0.466 39 P HA 0.166 nan 4.420 nan 0.000 0.268 39 P C -0.367 176.911 177.300 -0.037 0.000 1.204 39 P CA -0.081 63.005 63.100 -0.022 0.000 0.768 39 P CB 0.451 32.138 31.700 -0.023 0.000 0.842 40 L N 2.875 124.074 121.223 -0.040 0.000 2.380 40 L HA 0.362 4.702 4.340 0.001 0.000 0.273 40 L C 1.108 177.941 176.870 -0.062 0.000 1.138 40 L CA 0.192 54.999 54.840 -0.054 0.000 0.832 40 L CB 0.427 42.456 42.059 -0.050 0.000 1.124 40 L HN 0.451 nan 8.230 nan 0.000 0.454 41 T N -0.789 113.715 114.554 -0.084 0.000 2.907 41 T HA 0.559 4.909 4.350 0.001 0.000 0.292 41 T C 0.737 175.382 174.700 -0.092 0.000 1.043 41 T CA -0.215 61.831 62.100 -0.090 0.000 1.003 41 T CB 1.959 70.756 68.868 -0.118 0.000 1.084 41 T HN 0.543 nan 8.240 nan 0.000 0.483 42 A N 1.205 123.978 122.820 -0.078 0.000 1.902 42 A HA -0.033 4.288 4.320 0.001 0.000 0.217 42 A C 2.002 179.529 177.584 -0.094 0.000 1.181 42 A CA 1.833 53.827 52.037 -0.071 0.000 0.623 42 A CB -1.059 17.906 19.000 -0.058 0.000 0.818 42 A HN 0.920 nan 8.150 nan 0.000 0.443 43 E N 0.195 120.324 120.200 -0.119 0.000 2.077 43 E HA -0.142 4.208 4.350 0.001 0.000 0.193 43 E C 2.005 178.486 176.600 -0.198 0.000 0.989 43 E CA 1.589 57.901 56.400 -0.146 0.000 0.800 43 E CB -0.171 29.435 29.700 -0.155 0.000 0.746 43 E HN 0.653 nan 8.360 nan 0.000 0.452 44 K N 0.106 120.363 120.400 -0.239 0.000 2.062 44 K HA 0.005 4.325 4.320 0.001 0.000 0.205 44 K C 2.173 178.681 176.600 -0.152 0.000 1.051 44 K CA 0.931 57.055 56.287 -0.271 0.000 0.941 44 K CB -0.143 32.172 32.500 -0.308 0.000 0.719 44 K HN 0.082 nan 8.250 nan 0.000 0.440 45 I N 1.234 121.748 120.570 -0.093 0.000 2.208 45 I HA -0.265 3.905 4.170 0.001 0.000 0.245 45 I C 2.556 178.641 176.117 -0.054 0.000 1.097 45 I CA 1.097 62.394 61.300 -0.006 0.000 1.363 45 I CB -0.132 37.880 38.000 0.020 0.000 1.051 45 I HN 0.166 nan 8.210 nan 0.000 0.413 46 E N 0.821 120.960 120.200 -0.101 0.000 2.051 46 E HA -0.218 4.132 4.350 0.001 0.000 0.192 46 E C 2.044 178.542 176.600 -0.171 0.000 0.991 46 E CA 1.310 57.628 56.400 -0.137 0.000 0.799 46 E CB -0.348 29.284 29.700 -0.114 0.000 0.748 46 E HN 0.351 nan 8.360 nan 0.000 0.449 47 L N -0.028 121.098 121.223 -0.163 0.000 2.093 47 L HA 0.056 4.397 4.340 0.001 0.000 0.208 47 L C 2.114 178.889 176.870 -0.158 0.000 1.085 47 L CA 2.334 57.081 54.840 -0.156 0.000 0.755 47 L CB -0.928 40.985 42.059 -0.244 0.000 0.904 47 L HN 0.133 nan 8.230 nan 0.000 0.435 48 G N -0.462 108.234 108.800 -0.173 0.000 2.442 48 G HA2 -0.338 3.622 3.960 0.001 0.000 0.219 48 G HA3 -0.338 3.622 3.960 0.001 0.000 0.219 48 G C 1.705 176.418 174.900 -0.312 0.000 1.141 48 G CA 0.898 45.906 45.100 -0.152 0.000 0.763 48 G HN 0.486 nan 8.290 nan 0.000 0.554 49 K N 0.122 120.136 120.400 -0.642 0.000 2.057 49 K HA -0.020 4.300 4.320 0.001 0.000 0.206 49 K C 2.546 178.976 176.600 -0.283 0.000 1.050 49 K CA 1.148 56.785 56.287 -1.084 0.000 0.935 49 K CB -0.219 31.620 32.500 -1.102 0.000 0.715 49 K HN 0.182 nan 8.250 nan 0.000 0.439 50 V N 1.972 121.788 119.914 -0.163 0.000 2.255 50 V HA -0.279 3.841 4.120 0.001 0.000 0.247 50 V C 2.375 178.582 176.094 0.187 0.000 1.051 50 V CA 1.761 64.069 62.300 0.014 0.000 1.018 50 V CB -0.413 31.410 31.823 -0.001 0.000 0.641 50 V HN 0.323 nan 8.190 nan 0.000 0.445 51 L N -1.292 120.026 121.223 0.159 0.000 2.083 51 L HA -0.200 4.140 4.340 0.001 0.000 0.209 51 L C 2.357 179.316 176.870 0.148 0.000 1.083 51 L CA 1.826 56.768 54.840 0.170 0.000 0.752 51 L CB -0.609 41.390 42.059 -0.099 0.000 0.899 51 L HN 0.344 nan 8.230 nan 0.000 0.433 52 F N -0.058 119.863 119.950 -0.048 0.000 2.171 52 F HA -0.214 4.314 4.527 0.001 0.000 0.300 52 F C 1.850 177.592 175.800 -0.097 0.000 1.090 52 F CA 1.433 59.395 58.000 -0.063 0.000 1.293 52 F CB -0.086 38.872 39.000 -0.069 0.000 1.013 52 F HN -0.094 nan 8.300 nan 0.000 0.486 53 F N -0.313 119.704 119.950 0.113 0.000 2.797 53 F HA 0.075 4.603 4.527 0.000 0.000 0.302 53 F C 0.588 176.433 175.800 0.074 0.000 1.130 53 F CA 0.088 58.116 58.000 0.047 0.000 1.387 53 F CB -0.346 38.601 39.000 -0.088 0.000 1.107 53 F HN -0.201 nan 8.300 nan 0.000 0.577 54 D N 1.841 122.386 120.400 0.240 0.000 2.380 54 D HA 0.126 4.766 4.640 0.001 0.000 0.230 54 D C -1.705 174.702 176.300 0.178 0.000 1.154 54 D CA -2.359 51.790 54.000 0.247 0.000 0.859 54 D CB 1.449 42.453 40.800 0.340 0.000 1.045 54 D HN -0.001 nan 8.370 nan 0.000 0.495 55 P HA -0.007 nan 4.420 nan 0.000 0.233 55 P C 0.849 178.209 177.300 0.099 0.000 1.167 55 P CA 0.292 63.453 63.100 0.101 0.000 0.770 55 P CB 0.407 32.162 31.700 0.092 0.000 0.837 56 R N -0.859 119.717 120.500 0.128 0.000 2.316 56 R HA 0.154 4.494 4.340 0.001 0.000 0.202 56 R C 1.940 178.300 176.300 0.100 0.000 1.029 56 R CA 0.536 56.703 56.100 0.112 0.000 1.018 56 R CB -0.465 29.917 30.300 0.136 0.000 0.888 56 R HN 0.128 nan 8.270 nan 0.000 0.471 57 M N 0.561 120.237 119.600 0.126 0.000 2.557 57 M HA -0.009 4.471 4.480 0.001 0.000 0.259 57 M C 0.885 177.223 176.300 0.064 0.000 1.086 57 M CA 0.755 56.121 55.300 0.110 0.000 1.096 57 M CB -0.646 32.092 32.600 0.230 0.000 1.424 57 M HN -0.028 nan 8.290 nan 0.000 0.488 58 S N -0.356 115.376 115.700 0.055 0.000 2.617 58 S HA 0.338 4.809 4.470 0.001 0.000 0.283 58 S C 1.228 175.838 174.600 0.016 0.000 1.189 58 S CA -0.221 57.995 58.200 0.027 0.000 1.036 58 S CB 1.498 64.711 63.200 0.022 0.000 1.014 58 S HN 0.353 nan 8.310 nan 0.000 0.522 59 S N 1.461 117.162 115.700 0.002 0.000 2.423 59 S HA -0.149 4.321 4.470 0.001 0.000 0.231 59 S C 1.926 176.531 174.600 0.008 0.000 1.014 59 S CA 1.013 59.213 58.200 -0.000 0.000 0.965 59 S CB -1.123 62.071 63.200 -0.010 0.000 0.785 59 S HN 1.065 nan 8.310 nan 0.000 0.495 60 S N 1.236 116.942 115.700 0.010 0.000 2.453 60 S HA 0.274 4.744 4.470 0.001 0.000 0.231 60 S C 1.881 176.495 174.600 0.022 0.000 1.005 60 S CA 0.802 59.010 58.200 0.013 0.000 0.949 60 S CB -1.064 62.142 63.200 0.010 0.000 0.774 60 S HN 1.403 nan 8.310 nan 0.000 0.510 61 G N 0.718 109.536 108.800 0.030 0.000 2.184 61 G HA2 -0.256 3.704 3.960 0.001 0.000 0.264 61 G HA3 -0.256 3.704 3.960 0.001 0.000 0.264 61 G C 0.494 175.421 174.900 0.046 0.000 0.975 61 G CA 0.601 45.727 45.100 0.043 0.000 0.642 61 G HN 0.557 nan 8.290 nan 0.000 0.536 62 L N -0.333 120.911 121.223 0.035 0.000 2.537 62 L HA 0.435 4.775 4.340 0.001 0.000 0.224 62 L C 0.608 177.496 176.870 0.029 0.000 1.065 62 L CA 0.092 54.952 54.840 0.034 0.000 0.860 62 L CB 0.238 42.311 42.059 0.023 0.000 1.086 62 L HN 0.130 nan 8.230 nan 0.000 0.482 63 I N -0.093 120.489 120.570 0.020 0.000 2.354 63 I HA 0.264 4.434 4.170 0.001 0.000 0.292 63 I C 0.303 176.419 176.117 -0.001 0.000 0.989 63 I CA -0.108 61.192 61.300 -0.000 0.000 1.188 63 I CB 1.196 39.188 38.000 -0.013 0.000 1.342 63 I HN 0.031 nan 8.210 nan 0.000 0.457 64 S N 3.970 119.648 115.700 -0.037 0.000 2.726 64 S HA 0.367 4.837 4.470 0.001 0.000 0.308 64 S C 1.126 175.597 174.600 -0.215 0.000 1.115 64 S CA -0.669 57.481 58.200 -0.084 0.000 0.965 64 S CB 1.443 64.602 63.200 -0.069 0.000 1.145 64 S HN 0.658 nan 8.310 nan 0.000 0.532 65 C N 0.673 119.747 119.300 -0.377 0.000 2.413 65 C HA -0.075 4.385 4.460 0.001 0.000 0.276 65 C C 2.864 177.412 174.990 -0.737 0.000 1.248 65 C CA 1.387 60.061 59.018 -0.574 0.000 1.742 65 C CB -1.711 25.422 27.740 -1.012 0.000 2.017 65 C HN 1.055 nan 8.230 nan 0.000 0.481 66 Q N 1.568 120.767 119.800 -1.001 0.000 2.197 66 Q HA -0.184 4.157 4.340 0.001 0.000 0.207 66 Q C 1.854 177.730 176.000 -0.206 0.000 0.984 66 Q CA 2.577 58.038 55.803 -0.570 0.000 0.869 66 Q CB -0.809 27.526 28.738 -0.671 0.000 0.906 66 Q HN 0.648 nan 8.270 nan 0.000 0.426 67 T N -1.005 113.442 114.554 -0.179 0.000 2.684 67 T HA -0.148 4.203 4.350 0.001 0.000 0.267 67 T C 1.668 176.315 174.700 -0.088 0.000 1.036 67 T CA 1.540 63.589 62.100 -0.084 0.000 1.148 67 T CB -0.419 68.408 68.868 -0.069 0.000 0.863 67 T HN 0.455 nan 8.240 nan 0.000 0.436 68 C N -0.038 119.167 119.300 -0.160 0.000 2.674 68 C HA 0.168 4.628 4.460 0.001 0.000 0.276 68 C C 1.085 175.894 174.990 -0.301 0.000 1.300 68 C CA -0.452 58.420 59.018 -0.243 0.000 1.732 68 C CB -0.587 26.943 27.740 -0.350 0.000 2.076 68 C HN 0.543 nan 8.230 nan 0.000 0.548 69 H N 1.371 120.443 119.070 0.004 0.000 2.351 69 H HA 0.209 4.765 4.556 0.001 0.000 0.232 69 H C -0.248 175.163 175.328 0.138 0.000 1.452 69 H CA -0.148 55.957 56.048 0.095 0.000 1.236 69 H CB -0.352 29.513 29.762 0.171 0.000 1.579 69 H HN 0.334 nan 8.280 nan 0.000 0.535 70 N N 2.206 120.996 118.700 0.151 0.000 2.416 70 N HA -0.054 4.687 4.740 0.001 0.000 0.265 70 N C 1.601 177.210 175.510 0.166 0.000 1.195 70 N CA 0.073 53.206 53.050 0.139 0.000 0.943 70 N CB 1.163 39.706 38.487 0.093 0.000 1.115 70 N HN 0.244 nan 8.380 nan 0.000 0.481 71 V N 2.659 122.697 119.914 0.207 0.000 2.688 71 V HA -0.015 4.105 4.120 0.001 0.000 0.256 71 V C 1.676 177.853 176.094 0.138 0.000 1.084 71 V CA 1.944 64.345 62.300 0.169 0.000 1.103 71 V CB -0.889 31.066 31.823 0.220 0.000 0.688 71 V HN 0.576 nan 8.190 nan 0.000 0.480 72 G N -0.716 108.174 108.800 0.150 0.000 3.042 72 G HA2 0.256 4.216 3.960 0.001 0.000 0.212 72 G HA3 0.256 4.216 3.960 0.001 0.000 0.212 72 G C 0.920 175.872 174.900 0.086 0.000 1.166 72 G CA 0.026 45.196 45.100 0.116 0.000 0.767 72 G HN 0.510 nan 8.290 nan 0.000 0.546 73 L N 0.722 121.996 121.223 0.085 0.000 3.209 73 L HA 0.318 4.659 4.340 0.001 0.000 0.279 73 L C 1.381 178.286 176.870 0.057 0.000 1.301 73 L CA 0.090 54.970 54.840 0.067 0.000 1.004 73 L CB 0.411 42.511 42.059 0.069 0.000 1.402 73 L HN 0.269 nan 8.230 nan 0.000 0.577 74 G N -0.252 108.578 108.800 0.050 0.000 2.179 74 G HA2 -0.288 3.672 3.960 0.001 0.000 0.257 74 G HA3 -0.288 3.672 3.960 0.001 0.000 0.257 74 G C 0.946 175.875 174.900 0.049 0.000 1.010 74 G CA 0.317 45.438 45.100 0.036 0.000 0.736 74 G HN 0.823 nan 8.290 nan 0.000 0.513 75 G N -2.967 105.880 108.800 0.078 0.000 2.143 75 G HA2 0.137 4.097 3.960 0.001 0.000 0.248 75 G HA3 0.137 4.097 3.960 0.001 0.000 0.248 75 G C 0.904 175.914 174.900 0.184 0.000 0.991 75 G CA 1.470 46.642 45.100 0.120 0.000 0.689 75 G HN 2.406 nan 8.290 nan 0.000 0.522 76 V N -3.890 116.100 119.914 0.126 0.000 3.167 76 V HA 0.891 5.012 4.120 0.001 0.000 0.310 76 V C 0.757 176.875 176.094 0.040 0.000 1.207 76 V CA 0.252 62.606 62.300 0.090 0.000 1.059 76 V CB 1.859 33.719 31.823 0.062 0.000 1.079 76 V HN 0.189 nan 8.190 nan 0.000 0.446 77 D N -0.439 119.960 120.400 -0.001 0.000 2.366 77 D HA 0.257 4.898 4.640 0.001 0.000 0.205 77 D C 1.411 177.725 176.300 0.024 0.000 1.022 77 D CA 0.921 54.920 54.000 -0.000 0.000 0.868 77 D CB 0.294 41.075 40.800 -0.033 0.000 0.953 77 D HN 1.947 nan 8.370 nan 0.000 0.514 78 G N 0.289 109.096 108.800 0.011 0.000 2.143 78 G HA2 -0.238 3.723 3.960 0.001 0.000 0.248 78 G HA3 -0.238 3.723 3.960 0.001 0.000 0.248 78 G C -0.118 174.831 174.900 0.082 0.000 0.991 78 G CA 0.524 45.644 45.100 0.033 0.000 0.689 78 G HN 0.408 nan 8.290 nan 0.000 0.522 79 L N -1.115 120.122 121.223 0.024 0.000 2.330 79 L HA 0.456 4.796 4.340 0.001 0.000 0.271 79 L C -0.925 175.911 176.870 -0.055 0.000 1.013 79 L CA -2.589 52.288 54.840 0.062 0.000 0.816 79 L CB 1.576 43.669 42.059 0.056 0.000 1.287 79 L HN -0.168 nan 8.230 nan 0.000 0.435 80 P HA -0.127 nan 4.420 nan 0.000 0.213 80 P C 0.156 177.389 177.300 -0.111 0.000 1.176 80 P CA 1.402 64.415 63.100 -0.144 0.000 0.919 80 P CB 0.104 31.780 31.700 -0.039 0.000 0.791 81 T N -5.563 108.964 114.554 -0.044 0.000 2.841 81 T HA 0.688 5.038 4.350 0.001 0.000 0.296 81 T C -0.755 173.949 174.700 0.007 0.000 1.166 81 T CA -0.626 61.460 62.100 -0.023 0.000 1.007 81 T CB 2.032 70.884 68.868 -0.027 0.000 1.253 81 T HN 0.153 nan 8.240 nan 0.000 0.511 82 S N -0.178 115.540 115.700 0.029 0.000 2.643 82 S HA 0.748 5.219 4.470 0.001 0.000 0.270 82 S C -1.563 173.074 174.600 0.061 0.000 1.166 82 S CA -1.136 57.082 58.200 0.030 0.000 0.815 82 S CB 0.994 64.198 63.200 0.006 0.000 1.139 82 S HN 0.887 nan 8.310 nan 0.000 0.472 83 I N 1.268 121.865 120.570 0.045 0.000 2.439 83 I HA 0.537 4.708 4.170 0.001 0.000 0.283 83 I C 0.759 176.892 176.117 0.026 0.000 1.023 83 I CA -0.645 60.695 61.300 0.066 0.000 1.100 83 I CB 1.723 39.753 38.000 0.049 0.000 1.238 83 I HN 1.038 nan 8.210 nan 0.000 0.445 84 G N 5.050 113.869 108.800 0.032 0.000 2.815 84 G HA2 0.216 4.176 3.960 0.001 0.000 0.215 84 G HA3 0.216 4.176 3.960 0.001 0.000 0.215 84 G C 0.333 174.999 174.900 -0.390 0.000 1.054 84 G CA 0.110 45.090 45.100 -0.199 0.000 0.832 84 G HN 0.536 nan 8.290 nan 0.000 0.557 85 H N -0.716 118.470 119.070 0.193 0.000 2.771 85 H HA 0.300 4.857 4.556 0.001 0.000 0.361 85 H C 1.037 176.497 175.328 0.219 0.000 1.108 85 H CA -0.227 55.959 56.048 0.230 0.000 1.201 85 H CB 1.843 31.789 29.762 0.307 0.000 1.681 85 H HN 0.066 nan 8.280 nan 0.000 0.534 86 G N 0.879 109.855 108.800 0.293 0.000 2.537 86 G HA2 -0.277 3.684 3.960 0.001 0.000 0.220 86 G HA3 -0.277 3.684 3.960 0.001 0.000 0.220 86 G C 1.070 176.110 174.900 0.234 0.000 1.111 86 G CA 0.290 45.515 45.100 0.209 0.000 0.748 86 G HN 0.652 nan 8.290 nan 0.000 0.564 87 W N 0.930 122.319 121.300 0.148 0.000 2.658 87 W HA 0.252 4.913 4.660 0.000 0.000 0.263 87 W C 1.387 177.939 176.519 0.055 0.000 1.274 87 W CA -0.208 57.169 57.345 0.053 0.000 1.343 87 W CB 0.258 29.703 29.460 -0.023 0.000 1.106 87 W HN 0.148 nan 8.180 nan 0.000 0.615 88 Q N 1.256 121.195 119.800 0.232 0.000 2.304 88 Q HA -0.128 4.212 4.340 0.001 0.000 0.301 88 Q C 1.409 177.381 176.000 -0.047 0.000 1.063 88 Q CA 0.634 56.523 55.803 0.143 0.000 0.947 88 Q CB 0.710 29.578 28.738 0.217 0.000 1.201 88 Q HN 0.096 nan 8.270 nan 0.000 0.389 89 K N 1.031 121.380 120.400 -0.085 0.000 2.305 89 K HA 0.027 4.348 4.320 0.001 0.000 0.199 89 K C 0.333 176.910 176.600 -0.038 0.000 1.047 89 K CA 0.850 57.069 56.287 -0.115 0.000 0.976 89 K CB 0.365 32.791 32.500 -0.123 0.000 0.765 89 K HN 0.744 nan 8.250 nan 0.000 0.474 90 G N 0.488 109.299 108.800 0.018 0.000 2.550 90 G HA2 0.314 4.274 3.960 0.001 0.000 0.293 90 G HA3 0.314 4.274 3.960 0.001 0.000 0.293 90 G C -3.130 171.811 174.900 0.068 0.000 1.402 90 G CA -1.050 44.070 45.100 0.034 0.000 0.784 90 G HN -0.195 nan 8.290 nan 0.000 0.482 91 P HA 0.353 nan 4.420 nan 0.000 0.268 91 P C -0.531 176.808 177.300 0.065 0.000 1.205 91 P CA 0.006 63.142 63.100 0.060 0.000 0.771 91 P CB 0.557 32.276 31.700 0.032 0.000 0.858 92 R N 1.679 122.228 120.500 0.081 0.000 2.808 92 R HA 0.314 4.654 4.340 0.001 0.000 0.272 92 R C -0.236 176.085 176.300 0.034 0.000 0.995 92 R CA -0.922 55.193 56.100 0.025 0.000 0.917 92 R CB 1.310 31.693 30.300 0.138 0.000 1.217 92 R HN 0.480 nan 8.270 nan 0.000 0.471 93 N N 1.081 119.732 118.700 -0.082 0.000 2.468 93 N HA 0.031 4.771 4.740 0.001 0.000 0.265 93 N C -0.699 175.025 175.510 0.357 0.000 1.199 93 N CA 0.137 53.218 53.050 0.052 0.000 0.928 93 N CB 0.893 39.351 38.487 -0.049 0.000 1.059 93 N HN 0.565 nan 8.380 nan 0.000 0.467 94 A N 5.598 128.552 122.820 0.223 0.000 2.491 94 A HA 0.244 4.565 4.320 0.001 0.000 0.261 94 A C -2.001 175.773 177.584 0.317 0.000 1.101 94 A CA -1.007 51.182 52.037 0.253 0.000 0.772 94 A CB 0.033 19.018 19.000 -0.025 0.000 1.043 94 A HN 0.581 nan 8.150 nan 0.000 0.501 95 P HA 0.141 nan 4.420 nan 0.000 0.274 95 P C 0.233 177.660 177.300 0.210 0.000 1.237 95 P CA -0.157 63.054 63.100 0.185 0.000 0.793 95 P CB 0.556 32.223 31.700 -0.055 0.000 0.977 96 T N 1.316 115.933 114.554 0.104 0.000 2.940 96 T HA 0.037 4.387 4.350 0.001 0.000 0.309 96 T C 1.362 176.069 174.700 0.012 0.000 1.056 96 T CA -0.094 62.061 62.100 0.092 0.000 1.137 96 T CB -0.173 68.715 68.868 0.034 0.000 0.976 96 T HN 0.268 nan 8.240 nan 0.000 0.547 97 M N 4.913 124.518 119.600 0.009 0.000 2.394 97 M HA 0.260 4.741 4.480 0.001 0.000 0.264 97 M C 0.336 176.542 176.300 -0.156 0.000 1.073 97 M CA 1.034 56.256 55.300 -0.130 0.000 1.111 97 M CB -0.405 32.147 32.600 -0.079 0.000 1.401 97 M HN 0.567 nan 8.290 nan 0.000 0.448 98 L N 2.246 123.409 121.223 -0.100 0.000 2.462 98 L HA 0.027 4.368 4.340 0.001 0.000 0.272 98 L C 0.560 177.370 176.870 -0.099 0.000 1.166 98 L CA -0.185 54.589 54.840 -0.110 0.000 0.880 98 L CB -0.263 41.758 42.059 -0.063 0.000 1.142 98 L HN 0.482 nan 8.230 nan 0.000 0.473 99 N N 1.459 120.082 118.700 -0.129 0.000 2.778 99 N HA -0.272 4.469 4.740 0.001 0.000 0.249 99 N C 1.141 176.552 175.510 -0.164 0.000 1.069 99 N CA 1.132 54.127 53.050 -0.092 0.000 0.831 99 N CB -0.791 37.785 38.487 0.150 0.000 1.142 99 N HN 0.839 nan 8.380 nan 0.000 0.573 100 A N 0.601 123.292 122.820 -0.214 0.000 2.019 100 A HA -0.045 4.275 4.320 0.001 0.000 0.219 100 A C 2.264 179.689 177.584 -0.265 0.000 1.164 100 A CA 1.372 53.284 52.037 -0.209 0.000 0.644 100 A CB -0.302 18.565 19.000 -0.222 0.000 0.805 100 A HN 0.316 nan 8.150 nan 0.000 0.449 101 I N -1.363 118.957 120.570 -0.416 0.000 2.399 101 I HA -0.242 3.928 4.170 0.001 0.000 0.254 101 I C 1.307 177.188 176.117 -0.393 0.000 1.146 101 I CA 1.467 62.478 61.300 -0.482 0.000 1.412 101 I CB -0.230 37.371 38.000 -0.665 0.000 1.076 101 I HN 0.315 nan 8.210 nan 0.000 0.432 102 F N 0.152 120.051 119.950 -0.085 0.000 2.765 102 F HA 0.199 4.726 4.527 0.001 0.000 0.302 102 F C 0.718 176.473 175.800 -0.076 0.000 1.111 102 F CA -0.381 57.582 58.000 -0.063 0.000 1.359 102 F CB -0.966 38.013 39.000 -0.036 0.000 1.097 102 F HN -0.011 nan 8.300 nan 0.000 0.577 103 N N 0.892 119.597 118.700 0.008 0.000 2.406 103 N HA 0.271 5.012 4.740 0.001 0.000 0.251 103 N C 1.127 176.587 175.510 -0.084 0.000 1.069 103 N CA 0.246 53.262 53.050 -0.057 0.000 0.947 103 N CB 1.635 40.044 38.487 -0.129 0.000 1.111 103 N HN 0.109 nan 8.380 nan 0.000 0.497 104 A N 2.173 124.956 122.820 -0.062 0.000 1.929 104 A HA 0.119 4.439 4.320 0.001 0.000 0.216 104 A C 1.054 178.587 177.584 -0.086 0.000 1.176 104 A CA 0.804 52.809 52.037 -0.055 0.000 0.628 104 A CB -0.124 18.867 19.000 -0.015 0.000 0.816 104 A HN 0.645 nan 8.150 nan 0.000 0.444 105 A N -0.353 122.374 122.820 -0.155 0.000 2.362 105 A HA 0.493 4.814 4.320 0.001 0.000 0.276 105 A C 0.547 178.004 177.584 -0.212 0.000 1.153 105 A CA -0.247 51.660 52.037 -0.218 0.000 0.813 105 A CB 0.293 18.931 19.000 -0.604 0.000 1.081 105 A HN 0.514 nan 8.150 nan 0.000 0.507 106 Q N 0.819 120.509 119.800 -0.183 0.000 2.350 106 Q HA 0.242 4.582 4.340 0.001 0.000 0.225 106 Q C -1.112 174.418 176.000 -0.783 0.000 0.878 106 Q CA 0.489 55.951 55.803 -0.568 0.000 0.935 106 Q CB 0.560 28.785 28.738 -0.855 0.000 1.099 106 Q HN 0.783 nan 8.270 nan 0.000 0.527 107 F N -2.544 117.466 119.950 0.100 0.000 2.577 107 F HA 0.238 4.765 4.527 0.000 0.000 0.318 107 F C 0.186 176.167 175.800 0.301 0.000 1.065 107 F CA -1.273 56.847 58.000 0.199 0.000 0.929 107 F CB 0.604 39.752 39.000 0.248 0.000 1.237 107 F HN -0.079 nan 8.300 nan 0.000 0.468 108 W N 0.779 122.354 121.300 0.459 0.000 2.338 108 W HA -0.127 4.533 4.660 0.000 0.000 0.304 108 W C 0.477 177.212 176.519 0.360 0.000 1.212 108 W CA 1.857 59.441 57.345 0.399 0.000 1.264 108 W CB 0.201 29.892 29.460 0.386 0.000 1.142 108 W HN 0.557 nan 8.180 nan 0.000 0.512 109 D N -3.170 117.520 120.400 0.483 0.000 2.769 109 D HA 0.502 5.142 4.640 0.001 0.000 0.309 109 D C -0.235 175.948 176.300 -0.195 0.000 1.315 109 D CA 0.057 54.032 54.000 -0.042 0.000 0.780 109 D CB 0.922 41.422 40.800 -0.501 0.000 1.312 109 D HN 0.068 nan 8.370 nan 0.000 0.437 110 G N -0.578 107.729 108.800 -0.821 0.000 2.352 110 G HA2 0.286 4.246 3.960 0.001 0.000 0.302 110 G HA3 0.286 4.246 3.960 0.001 0.000 0.302 110 G C -1.448 172.759 174.900 -1.154 0.000 1.370 110 G CA -1.116 43.530 45.100 -0.756 0.000 0.918 110 G HN 0.532 nan 8.290 nan 0.000 0.610 111 R N 0.436 120.581 120.500 -0.592 0.000 2.389 111 R HA 0.465 4.806 4.340 0.001 0.000 0.295 111 R C 1.733 177.854 176.300 -0.298 0.000 1.075 111 R CA 0.307 56.188 56.100 -0.364 0.000 1.005 111 R CB 1.295 31.523 30.300 -0.120 0.000 0.987 111 R HN 0.865 nan 8.270 nan 0.000 0.452 112 A N 3.558 126.221 122.820 -0.262 0.000 1.929 112 A HA -0.339 3.981 4.320 0.001 0.000 0.221 112 A C 2.169 179.661 177.584 -0.153 0.000 1.211 112 A CA 2.479 54.389 52.037 -0.212 0.000 0.657 112 A CB -0.710 18.214 19.000 -0.126 0.000 0.827 112 A HN 0.887 nan 8.150 nan 0.000 0.462 113 A N 0.422 123.181 122.820 -0.101 0.000 1.858 113 A HA -0.189 4.131 4.320 0.001 0.000 0.216 113 A C 1.718 179.274 177.584 -0.047 0.000 1.190 113 A CA 1.891 53.892 52.037 -0.061 0.000 0.617 113 A CB -0.747 18.229 19.000 -0.039 0.000 0.827 113 A HN 0.607 nan 8.150 nan 0.000 0.443 114 D N 0.594 120.974 120.400 -0.033 0.000 2.149 114 D HA -0.169 4.472 4.640 0.001 0.000 0.198 114 D C 1.892 178.197 176.300 0.009 0.000 0.990 114 D CA 1.106 55.130 54.000 0.040 0.000 0.839 114 D CB -0.689 40.184 40.800 0.122 0.000 0.948 114 D HN 0.484 nan 8.370 nan 0.000 0.460 115 L N 0.720 121.894 121.223 -0.082 0.000 2.017 115 L HA -0.142 4.198 4.340 0.001 0.000 0.208 115 L C 2.717 179.514 176.870 -0.122 0.000 1.073 115 L CA 1.168 55.890 54.840 -0.197 0.000 0.745 115 L CB -0.522 41.265 42.059 -0.452 0.000 0.894 115 L HN 0.019 nan 8.230 nan 0.000 0.432 116 A N -0.162 122.604 122.820 -0.089 0.000 1.859 116 A HA -0.255 4.066 4.320 0.001 0.000 0.217 116 A C 1.470 179.040 177.584 -0.025 0.000 1.198 116 A CA 1.305 53.319 52.037 -0.038 0.000 0.629 116 A CB -0.551 18.430 19.000 -0.032 0.000 0.830 116 A HN 0.438 nan 8.150 nan 0.000 0.446 117 E N 0.166 120.350 120.200 -0.027 0.000 2.003 117 E HA 0.381 4.732 4.350 0.001 0.000 0.279 117 E C -0.593 175.983 176.600 -0.039 0.000 1.132 117 E CA -0.111 56.277 56.400 -0.019 0.000 0.888 117 E CB -0.180 29.516 29.700 -0.007 0.000 1.056 117 E HN 0.428 nan 8.360 nan 0.000 0.399 118 Q N 3.064 122.839 119.800 -0.043 0.000 2.960 118 Q HA 0.262 4.602 4.340 0.001 0.000 0.206 118 Q C -1.545 174.438 176.000 -0.029 0.000 0.959 118 Q CA 0.006 55.765 55.803 -0.073 0.000 1.181 118 Q CB 0.376 28.993 28.738 -0.202 0.000 1.778 118 Q HN 0.479 nan 8.270 nan 0.000 0.567 119 A N 3.615 126.424 122.820 -0.018 0.000 2.055 119 A HA 0.313 4.633 4.320 0.001 0.000 0.205 119 A C 0.115 177.700 177.584 0.001 0.000 1.235 119 A CA 0.261 52.297 52.037 -0.002 0.000 0.822 119 A CB 0.335 19.337 19.000 0.003 0.000 0.903 119 A HN 0.479 nan 8.150 nan 0.000 0.473 120 K N 0.678 121.083 120.400 0.008 0.000 2.249 120 K HA 0.454 4.774 4.320 0.001 0.000 0.280 120 K C 0.682 177.309 176.600 0.045 0.000 1.033 120 K CA 0.223 56.526 56.287 0.026 0.000 0.946 120 K CB 1.142 33.673 32.500 0.052 0.000 1.005 120 K HN 0.311 nan 8.250 nan 0.000 0.469 121 G N 2.518 111.297 108.800 -0.035 0.000 2.535 121 G HA2 0.112 4.072 3.960 0.001 0.000 0.282 121 G HA3 0.112 4.072 3.960 0.001 0.000 0.282 121 G C -1.713 173.144 174.900 -0.071 0.000 1.350 121 G CA -1.190 43.779 45.100 -0.217 0.000 1.039 121 G HN 0.360 nan 8.290 nan 0.000 0.509 122 P HA -0.138 nan 4.420 nan 0.000 0.216 122 P C 2.159 179.476 177.300 0.028 0.000 1.157 122 P CA 1.127 64.151 63.100 -0.127 0.000 0.880 122 P CB -0.042 31.307 31.700 -0.586 0.000 0.791 123 V N -0.405 119.538 119.914 0.049 0.000 2.324 123 V HA -0.269 3.851 4.120 0.001 0.000 0.250 123 V C 2.254 178.575 176.094 0.378 0.000 1.060 123 V CA 1.966 64.440 62.300 0.290 0.000 1.042 123 V CB -1.147 30.798 31.823 0.205 0.000 0.650 123 V HN 0.261 nan 8.190 nan 0.000 0.450 124 Q N -0.708 119.256 119.800 0.273 0.000 2.350 124 Q HA 0.346 4.687 4.340 0.001 0.000 0.225 124 Q C 1.064 177.205 176.000 0.234 0.000 0.878 124 Q CA 0.408 56.396 55.803 0.309 0.000 0.935 124 Q CB 0.369 29.241 28.738 0.223 0.000 1.099 124 Q HN 0.585 nan 8.270 nan 0.000 0.527 125 A N 0.920 123.866 122.820 0.210 0.000 2.491 125 A HA 0.407 4.727 4.320 0.001 0.000 0.261 125 A C 1.233 178.945 177.584 0.214 0.000 1.101 125 A CA 0.890 53.016 52.037 0.148 0.000 0.772 125 A CB -0.513 18.512 19.000 0.042 0.000 1.043 125 A HN 0.501 nan 8.150 nan 0.000 0.501 126 G N 1.694 110.596 108.800 0.171 0.000 2.212 126 G HA2 -0.239 3.721 3.960 0.001 0.000 0.266 126 G HA3 -0.239 3.721 3.960 0.001 0.000 0.266 126 G C 0.568 175.526 174.900 0.097 0.000 0.978 126 G CA 0.336 45.537 45.100 0.169 0.000 0.632 126 G HN 1.217 nan 8.290 nan 0.000 0.537 131 N N -0.417 118.215 118.700 -0.114 0.000 2.250 131 N HA 0.060 4.801 4.740 0.001 0.000 0.190 131 N C 1.094 176.508 175.510 -0.160 0.000 1.116 131 N CA 0.462 53.441 53.050 -0.118 0.000 0.881 131 N CB -0.138 38.300 38.487 -0.081 0.000 1.006 131 N HN 0.536 nan 8.380 nan 0.000 0.491 132 T N 2.826 117.260 114.554 -0.201 0.000 2.592 132 T HA -0.116 4.234 4.350 0.001 0.000 0.267 132 T C -0.788 173.686 174.700 -0.378 0.000 1.060 132 T CA 1.900 63.840 62.100 -0.268 0.000 1.167 132 T CB -0.989 67.696 68.868 -0.304 0.000 0.863 132 T HN 0.241 nan 8.240 nan 0.000 0.431 133 P HA -0.077 nan 4.420 nan 0.000 0.214 133 P C 0.878 178.044 177.300 -0.224 0.000 1.163 133 P CA 1.494 64.259 63.100 -0.558 0.000 0.889 133 P CB -0.201 31.200 31.700 -0.499 0.000 0.790 134 D N -1.295 119.002 120.400 -0.173 0.000 2.123 134 D HA -0.197 4.443 4.640 0.001 0.000 0.196 134 D C 2.120 178.355 176.300 -0.107 0.000 0.992 134 D CA 1.018 54.950 54.000 -0.113 0.000 0.833 134 D CB -0.639 40.106 40.800 -0.091 0.000 0.954 134 D HN 0.106 nan 8.370 nan 0.000 0.455 135 Q N 0.393 120.122 119.800 -0.119 0.000 2.050 135 Q HA -0.085 4.255 4.340 0.001 0.000 0.202 135 Q C 2.537 178.474 176.000 -0.104 0.000 0.980 135 Q CA 0.606 56.350 55.803 -0.097 0.000 0.840 135 Q CB -0.716 27.968 28.738 -0.090 0.000 0.898 135 Q HN 0.268 nan 8.270 nan 0.000 0.424 136 V N 0.250 120.080 119.914 -0.140 0.000 2.252 136 V HA -0.248 3.872 4.120 0.001 0.000 0.249 136 V C 2.492 178.489 176.094 -0.161 0.000 1.056 136 V CA 1.718 63.917 62.300 -0.168 0.000 1.022 136 V CB -0.822 30.856 31.823 -0.242 0.000 0.641 136 V HN 0.107 nan 8.190 nan 0.000 0.445 137 V N -0.559 119.272 119.914 -0.137 0.000 2.295 137 V HA -0.290 3.830 4.120 0.001 0.000 0.246 137 V C 2.441 178.455 176.094 -0.133 0.000 1.049 137 V CA 2.202 64.409 62.300 -0.154 0.000 1.024 137 V CB -0.696 31.056 31.823 -0.118 0.000 0.648 137 V HN 0.505 nan 8.190 nan 0.000 0.447 138 K N -0.299 120.044 120.400 -0.095 0.000 2.044 138 K HA -0.192 4.128 4.320 0.001 0.000 0.210 138 K C 2.240 178.809 176.600 -0.051 0.000 1.049 138 K CA 2.087 58.334 56.287 -0.065 0.000 0.927 138 K CB -0.478 31.992 32.500 -0.051 0.000 0.713 138 K HN 0.484 nan 8.250 nan 0.000 0.443 139 T N 1.320 115.842 114.554 -0.055 0.000 2.708 139 T HA -0.122 4.229 4.350 0.001 0.000 0.266 139 T C 1.874 176.562 174.700 -0.019 0.000 1.037 139 T CA 1.297 63.383 62.100 -0.024 0.000 1.146 139 T CB -0.189 68.665 68.868 -0.024 0.000 0.865 139 T HN 0.129 nan 8.240 nan 0.000 0.435 140 I N 1.428 121.928 120.570 -0.118 0.000 2.179 140 I HA -0.173 3.997 4.170 0.001 0.000 0.242 140 I C 2.440 178.543 176.117 -0.024 0.000 1.088 140 I CA 0.941 62.126 61.300 -0.190 0.000 1.357 140 I CB -0.349 37.412 38.000 -0.398 0.000 1.051 140 I HN 0.139 nan 8.210 nan 0.000 0.409 141 N N 0.562 119.218 118.700 -0.074 0.000 2.348 141 N HA -0.154 4.587 4.740 0.001 0.000 0.185 141 N C 1.903 177.431 175.510 0.031 0.000 1.019 141 N CA 1.662 54.694 53.050 -0.029 0.000 0.880 141 N CB -0.281 38.173 38.487 -0.056 0.000 0.965 141 N HN 0.411 nan 8.380 nan 0.000 0.437 142 S N -0.838 114.888 115.700 0.044 0.000 2.561 142 S HA 0.102 4.572 4.470 0.001 0.000 0.225 142 S C 0.709 175.363 174.600 0.091 0.000 0.977 142 S CA 0.020 58.254 58.200 0.056 0.000 0.926 142 S CB -0.053 63.174 63.200 0.046 0.000 0.769 142 S HN 0.122 nan 8.310 nan 0.000 0.533 143 M N 1.478 121.167 119.600 0.148 0.000 2.078 143 M HA 0.400 4.880 4.480 0.001 0.000 0.320 143 M C -2.400 174.000 176.300 0.166 0.000 0.969 143 M CA -2.235 53.167 55.300 0.170 0.000 0.929 143 M CB 1.984 34.734 32.600 0.249 0.000 1.504 143 M HN -0.143 nan 8.290 nan 0.000 0.419 144 P HA -0.175 nan 4.420 nan 0.000 0.216 144 P C 0.621 177.980 177.300 0.099 0.000 1.150 144 P CA 1.460 64.615 63.100 0.093 0.000 0.843 144 P CB 0.193 31.927 31.700 0.058 0.000 0.787 145 E N -1.948 118.287 120.200 0.059 0.000 2.110 145 E HA -0.215 4.136 4.350 0.001 0.000 0.193 145 E C 1.834 178.475 176.600 0.068 0.000 0.988 145 E CA 1.014 57.422 56.400 0.015 0.000 0.804 145 E CB -0.576 29.078 29.700 -0.077 0.000 0.745 145 E HN 0.319 nan 8.360 nan 0.000 0.458 146 Y N 0.414 120.800 120.300 0.143 0.000 2.163 146 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 146 Y C 2.321 178.414 175.900 0.321 0.000 1.136 146 Y CA 0.606 58.856 58.100 0.251 0.000 1.147 146 Y CB -0.515 38.100 38.460 0.257 0.000 0.987 146 Y HN -0.122 nan 8.280 nan 0.000 0.509 147 V N -0.030 120.103 119.914 0.366 0.000 2.343 147 V HA -0.303 3.818 4.120 0.001 0.000 0.247 147 V C 2.306 178.555 176.094 0.258 0.000 1.051 147 V CA 2.203 64.657 62.300 0.258 0.000 1.036 147 V CB -0.554 31.353 31.823 0.141 0.000 0.654 147 V HN 0.399 nan 8.190 nan 0.000 0.451 148 E N 0.137 120.453 120.200 0.193 0.000 2.058 148 E HA -0.256 4.095 4.350 0.001 0.000 0.194 148 E C 2.261 178.956 176.600 0.158 0.000 0.997 148 E CA 1.498 57.984 56.400 0.143 0.000 0.801 148 E CB -0.214 29.539 29.700 0.087 0.000 0.746 148 E HN 0.570 nan 8.360 nan 0.000 0.450 149 A N 0.171 123.099 122.820 0.180 0.000 1.902 149 A HA -0.153 4.168 4.320 0.001 0.000 0.217 149 A C 1.916 179.586 177.584 0.145 0.000 1.181 149 A CA 1.130 53.238 52.037 0.119 0.000 0.623 149 A CB -0.816 18.237 19.000 0.088 0.000 0.818 149 A HN 0.331 nan 8.150 nan 0.000 0.443 150 F N 0.285 120.359 119.950 0.208 0.000 2.102 150 F HA -0.130 4.398 4.527 0.000 0.000 0.298 150 F C 2.376 178.337 175.800 0.269 0.000 1.105 150 F CA 1.956 60.130 58.000 0.290 0.000 1.239 150 F CB -0.141 39.006 39.000 0.245 0.000 0.991 150 F HN 0.113 nan 8.300 nan 0.000 0.474 151 K N -0.010 120.605 120.400 0.358 0.000 2.044 151 K HA -0.217 4.104 4.320 0.001 0.000 0.210 151 K C 2.296 178.986 176.600 0.150 0.000 1.049 151 K CA 1.393 57.817 56.287 0.228 0.000 0.927 151 K CB -0.598 31.997 32.500 0.158 0.000 0.713 151 K HN 0.258 nan 8.250 nan 0.000 0.443 152 A N 1.412 124.291 122.820 0.098 0.000 1.902 152 A HA -0.125 4.195 4.320 0.001 0.000 0.217 152 A C 2.355 179.907 177.584 -0.053 0.000 1.181 152 A CA 1.940 53.989 52.037 0.020 0.000 0.623 152 A CB -0.648 18.352 19.000 0.000 0.000 0.818 152 A HN 0.360 nan 8.150 nan 0.000 0.443 153 A N -1.758 120.994 122.820 -0.113 0.000 1.968 153 A HA 0.269 4.589 4.320 0.001 0.000 0.217 153 A C 0.651 177.842 177.584 -0.655 0.000 1.169 153 A CA 0.688 52.471 52.037 -0.424 0.000 0.638 153 A CB -0.295 18.337 19.000 -0.612 0.000 0.812 153 A HN 0.449 nan 8.150 nan 0.000 0.446 154 F N -0.388 119.585 119.950 0.038 0.000 2.542 154 F HA 0.305 4.832 4.527 0.000 0.000 0.323 154 F C -1.686 174.149 175.800 0.059 0.000 1.411 154 F CA -1.967 56.067 58.000 0.057 0.000 1.124 154 F CB 1.180 40.241 39.000 0.101 0.000 1.331 154 F HN 0.083 nan 8.300 nan 0.000 0.560 155 P HA -0.161 nan 4.420 nan 0.000 0.220 155 P C 0.765 178.124 177.300 0.099 0.000 1.148 155 P CA 1.400 64.558 63.100 0.097 0.000 0.803 155 P CB 0.392 32.117 31.700 0.043 0.000 0.782 156 E N 0.224 120.489 120.200 0.109 0.000 2.502 156 E HA 0.034 4.385 4.350 0.001 0.000 0.194 156 E C 0.262 176.918 176.600 0.094 0.000 1.062 156 E CA 0.418 56.871 56.400 0.088 0.000 0.867 156 E CB 0.035 29.782 29.700 0.079 0.000 0.888 156 E HN 0.542 nan 8.360 nan 0.000 0.510 157 E N 0.085 120.358 120.200 0.122 0.000 2.171 157 E HA 0.449 4.799 4.350 0.001 0.000 0.271 157 E C 0.269 176.919 176.600 0.083 0.000 0.916 157 E CA -0.325 56.134 56.400 0.099 0.000 0.774 157 E CB 1.820 31.585 29.700 0.109 0.000 1.128 157 E HN -0.032 nan 8.360 nan 0.000 0.403 158 A N 2.903 125.757 122.820 0.056 0.000 1.969 158 A HA -0.123 4.197 4.320 0.001 0.000 0.218 158 A C 1.011 178.617 177.584 0.037 0.000 1.169 158 A CA 1.202 53.265 52.037 0.044 0.000 0.635 158 A CB 0.042 19.060 19.000 0.031 0.000 0.810 158 A HN 0.524 nan 8.150 nan 0.000 0.445 159 D N -1.119 119.296 120.400 0.025 0.000 2.551 159 D HA 0.262 4.903 4.640 0.001 0.000 0.294 159 D C -1.751 174.544 176.300 -0.010 0.000 1.201 159 D CA -1.877 52.124 54.000 0.002 0.000 0.941 159 D CB 0.906 41.700 40.800 -0.010 0.000 0.995 159 D HN 0.164 nan 8.370 nan 0.000 0.502 160 P HA -0.016 nan 4.420 nan 0.000 0.224 160 P C 0.420 177.694 177.300 -0.043 0.000 1.157 160 P CA 0.093 63.222 63.100 0.049 0.000 0.799 160 P CB 0.462 32.301 31.700 0.231 0.000 0.809 161 V N 2.593 122.392 119.914 -0.191 0.000 2.229 161 V HA 0.133 4.253 4.120 0.001 0.000 0.245 161 V C 0.863 176.767 176.094 -0.317 0.000 1.243 161 V CA 0.299 62.270 62.300 -0.548 0.000 1.176 161 V CB -1.083 30.407 31.823 -0.556 0.000 1.323 161 V HN 0.291 nan 8.190 nan 0.000 0.499 162 T N -0.729 113.696 114.554 -0.214 0.000 2.930 162 T HA 0.508 4.858 4.350 0.001 0.000 0.290 162 T C 0.516 175.221 174.700 0.008 0.000 1.052 162 T CA -0.578 61.471 62.100 -0.084 0.000 1.017 162 T CB 1.757 70.589 68.868 -0.060 0.000 1.137 162 T HN 0.089 nan 8.240 nan 0.000 0.511 163 F N 1.085 120.999 119.950 -0.060 0.000 2.146 163 F HA 0.000 4.528 4.527 0.000 0.000 0.298 163 F C 1.847 177.712 175.800 0.108 0.000 1.096 163 F CA 1.613 59.610 58.000 -0.006 0.000 1.275 163 F CB -0.425 38.536 39.000 -0.065 0.000 1.008 163 F HN 0.638 nan 8.300 nan 0.000 0.480 164 D N 0.332 120.784 120.400 0.086 0.000 2.126 164 D HA -0.236 4.404 4.640 0.001 0.000 0.190 164 D C 1.901 178.168 176.300 -0.056 0.000 1.001 164 D CA 1.652 55.662 54.000 0.016 0.000 0.841 164 D CB -0.619 40.187 40.800 0.010 0.000 0.949 164 D HN 0.250 nan 8.370 nan 0.000 0.446 165 N N -0.172 118.452 118.700 -0.128 0.000 2.223 165 N HA -0.136 4.605 4.740 0.001 0.000 0.185 165 N C 1.656 177.210 175.510 0.074 0.000 1.016 165 N CA 0.279 53.155 53.050 -0.290 0.000 0.863 165 N CB -0.567 37.469 38.487 -0.751 0.000 0.983 165 N HN 0.246 nan 8.380 nan 0.000 0.429 166 F N 1.514 121.461 119.950 -0.006 0.000 2.095 166 F HA -0.174 4.353 4.527 0.000 0.000 0.298 166 F C 2.131 177.856 175.800 -0.125 0.000 1.104 166 F CA 1.692 59.689 58.000 -0.005 0.000 1.232 166 F CB -0.293 38.580 39.000 -0.212 0.000 0.987 166 F HN 0.046 nan 8.300 nan 0.000 0.475 167 A N 0.366 123.136 122.820 -0.084 0.000 1.929 167 A HA 0.029 4.349 4.320 0.001 0.000 0.216 167 A C 2.369 179.914 177.584 -0.064 0.000 1.176 167 A CA 1.436 53.397 52.037 -0.126 0.000 0.628 167 A CB -1.526 17.424 19.000 -0.084 0.000 0.816 167 A HN 0.535 nan 8.150 nan 0.000 0.444 168 A N -0.032 122.794 122.820 0.009 0.000 1.933 168 A HA 0.149 4.469 4.320 0.001 0.000 0.218 168 A C 2.473 180.117 177.584 0.100 0.000 1.175 168 A CA 2.086 54.175 52.037 0.087 0.000 0.628 168 A CB -0.913 18.197 19.000 0.184 0.000 0.814 168 A HN 0.978 nan 8.150 nan 0.000 0.444 169 A N -0.076 122.814 122.820 0.117 0.000 1.873 169 A HA -0.025 4.295 4.320 0.001 0.000 0.215 169 A C 2.121 179.679 177.584 -0.043 0.000 1.186 169 A CA 1.383 53.431 52.037 0.019 0.000 0.616 169 A CB -0.587 18.380 19.000 -0.055 0.000 0.823 169 A HN 0.471 nan 8.150 nan 0.000 0.442 170 I N -0.539 119.963 120.570 -0.114 0.000 2.163 170 I HA -0.300 3.870 4.170 0.001 0.000 0.243 170 I C 2.554 178.679 176.117 0.014 0.000 1.085 170 I CA 1.933 63.209 61.300 -0.039 0.000 1.347 170 I CB -0.387 37.528 38.000 -0.141 0.000 1.044 170 I HN 0.530 nan 8.210 nan 0.000 0.408 171 E N 0.615 120.794 120.200 -0.035 0.000 2.130 171 E HA -0.284 4.066 4.350 0.001 0.000 0.196 171 E C 2.231 178.788 176.600 -0.072 0.000 0.998 171 E CA 1.399 57.763 56.400 -0.060 0.000 0.806 171 E CB 0.077 29.747 29.700 -0.050 0.000 0.738 171 E HN 0.492 nan 8.360 nan 0.000 0.459 172 Q N -0.544 119.234 119.800 -0.036 0.000 2.046 172 Q HA -0.173 4.167 4.340 0.001 0.000 0.200 172 Q C 2.158 178.139 176.000 -0.031 0.000 0.975 172 Q CA 1.217 56.992 55.803 -0.046 0.000 0.836 172 Q CB -0.356 28.356 28.738 -0.044 0.000 0.896 172 Q HN 0.357 nan 8.270 nan 0.000 0.428 173 F N 2.435 122.292 119.950 -0.154 0.000 2.126 173 F HA -0.222 4.306 4.527 0.001 0.000 0.299 173 F C 2.240 177.902 175.800 -0.231 0.000 1.096 173 F CA 1.843 59.733 58.000 -0.184 0.000 1.255 173 F CB -0.298 38.588 39.000 -0.190 0.000 0.997 173 F HN 0.122 nan 8.300 nan 0.000 0.479 174 E N 0.066 120.050 120.200 -0.361 0.000 2.160 174 E HA -0.216 4.134 4.350 0.001 0.000 0.195 174 E C 2.092 178.426 176.600 -0.443 0.000 0.991 174 E CA 0.999 57.114 56.400 -0.475 0.000 0.810 174 E CB -0.314 29.216 29.700 -0.283 0.000 0.742 174 E HN 0.464 nan 8.360 nan 0.000 0.466 175 A N 0.469 123.090 122.820 -0.332 0.000 2.119 175 A HA -0.091 4.229 4.320 0.001 0.000 0.217 175 A C 2.222 179.638 177.584 -0.281 0.000 1.153 175 A CA 1.544 53.398 52.037 -0.306 0.000 0.692 175 A CB -0.572 18.303 19.000 -0.208 0.000 0.799 175 A HN 0.448 nan 8.150 nan 0.000 0.458 176 T N -2.660 111.708 114.554 -0.310 0.000 3.100 176 T HA 0.271 4.622 4.350 0.001 0.000 0.253 176 T C 0.680 175.182 174.700 -0.330 0.000 1.118 176 T CA 0.080 62.022 62.100 -0.263 0.000 1.058 176 T CB -0.371 68.382 68.868 -0.192 0.000 0.953 176 T HN 0.230 nan 8.240 nan 0.000 0.515 177 L N 2.994 123.943 121.223 -0.456 0.000 2.648 177 L HA 0.492 4.833 4.340 0.001 0.000 0.238 177 L C -0.013 176.699 176.870 -0.264 0.000 1.316 177 L CA -0.643 53.948 54.840 -0.416 0.000 1.241 177 L CB -0.516 41.201 42.059 -0.570 0.000 1.499 177 L HN 0.471 nan 8.230 nan 0.000 0.411 178 I N -2.199 118.267 120.570 -0.174 0.000 2.797 178 I HA 0.614 4.784 4.170 0.001 0.000 0.307 178 I C 0.235 176.337 176.117 -0.026 0.000 1.033 178 I CA -0.519 60.741 61.300 -0.067 0.000 1.071 178 I CB 2.381 40.387 38.000 0.010 0.000 1.255 178 I HN 0.076 nan 8.210 nan 0.000 0.445 179 T N 1.176 115.741 114.554 0.019 0.000 3.327 179 T HA 0.513 4.863 4.350 0.001 0.000 0.373 179 T C -2.517 172.195 174.700 0.019 0.000 1.589 179 T CA -1.620 60.482 62.100 0.003 0.000 1.497 179 T CB 0.235 69.095 68.868 -0.014 0.000 1.032 179 T HN 0.497 nan 8.240 nan 0.000 0.640 180 P HA 0.330 nan 4.420 nan 0.000 0.275 180 P C -0.089 177.214 177.300 0.006 0.000 1.266 180 P CA -0.126 62.986 63.100 0.020 0.000 0.793 180 P CB 0.366 32.077 31.700 0.017 0.000 1.074 181 N N -2.944 115.758 118.700 0.004 0.000 2.776 181 N HA -0.117 4.623 4.740 0.001 0.000 0.249 181 N C 0.043 175.552 175.510 -0.002 0.000 1.111 181 N CA 0.935 53.983 53.050 -0.003 0.000 0.711 181 N CB -2.422 36.062 38.487 -0.006 0.000 1.065 181 N HN 0.640 nan 8.380 nan 0.000 0.556 182 S N -1.189 114.513 115.700 0.004 0.000 2.596 182 S HA 0.563 5.034 4.470 0.001 0.000 0.260 182 S C 1.729 176.340 174.600 0.018 0.000 1.336 182 S CA -0.045 58.153 58.200 -0.004 0.000 0.993 182 S CB 1.409 64.599 63.200 -0.017 0.000 0.923 182 S HN 0.393 nan 8.310 nan 0.000 0.567 183 A N 0.996 123.825 122.820 0.015 0.000 1.940 183 A HA -0.028 4.293 4.320 0.001 0.000 0.219 183 A C 1.816 179.474 177.584 0.123 0.000 1.176 183 A CA 1.739 53.805 52.037 0.048 0.000 0.631 183 A CB -1.166 17.849 19.000 0.025 0.000 0.814 183 A HN 0.977 nan 8.150 nan 0.000 0.446 184 F N 1.411 121.355 119.950 -0.009 0.000 2.102 184 F HA -0.174 4.353 4.527 0.001 0.000 0.298 184 F C 1.650 177.551 175.800 0.168 0.000 1.105 184 F CA 2.090 60.144 58.000 0.091 0.000 1.239 184 F CB -0.358 38.634 39.000 -0.014 0.000 0.991 184 F HN 0.240 nan 8.300 nan 0.000 0.474 185 D N 0.154 120.497 120.400 -0.095 0.000 2.117 185 D HA -0.143 4.498 4.640 0.001 0.000 0.197 185 D C 2.412 178.624 176.300 -0.147 0.000 0.987 185 D CA 1.254 55.144 54.000 -0.183 0.000 0.829 185 D CB -0.338 40.446 40.800 -0.026 0.000 0.961 185 D HN 0.336 nan 8.370 nan 0.000 0.460 186 R N -0.430 120.038 120.500 -0.053 0.000 2.096 186 R HA -0.110 4.230 4.340 0.001 0.000 0.235 186 R C 2.272 178.551 176.300 -0.036 0.000 1.127 186 R CA 0.723 56.803 56.100 -0.033 0.000 0.968 186 R CB -0.514 29.791 30.300 0.008 0.000 0.861 186 R HN 0.232 nan 8.270 nan 0.000 0.440 187 F N 1.687 121.561 119.950 -0.128 0.000 2.102 187 F HA -0.163 4.364 4.527 0.001 0.000 0.298 187 F C 1.992 177.692 175.800 -0.167 0.000 1.105 187 F CA 1.350 59.284 58.000 -0.110 0.000 1.239 187 F CB -0.309 38.658 39.000 -0.056 0.000 0.991 187 F HN -0.101 nan 8.300 nan 0.000 0.474 188 L N 0.083 121.087 121.223 -0.366 0.000 2.079 188 L HA -0.205 4.135 4.340 0.001 0.000 0.210 188 L C 2.491 179.165 176.870 -0.327 0.000 1.081 188 L CA 1.310 55.898 54.840 -0.420 0.000 0.752 188 L CB -0.985 40.819 42.059 -0.424 0.000 0.896 188 L HN 0.305 nan 8.230 nan 0.000 0.433 189 A N -1.007 121.667 122.820 -0.244 0.000 2.235 189 A HA 0.243 4.563 4.320 0.001 0.000 0.208 189 A C 1.543 179.022 177.584 -0.175 0.000 1.172 189 A CA 0.896 52.831 52.037 -0.170 0.000 0.786 189 A CB -0.339 18.593 19.000 -0.113 0.000 0.804 189 A HN 0.584 nan 8.150 nan 0.000 0.479 190 G N -0.856 107.791 108.800 -0.256 0.000 2.183 190 G HA2 -0.152 3.809 3.960 0.001 0.000 0.168 190 G HA3 -0.152 3.809 3.960 0.001 0.000 0.168 190 G C -0.248 174.548 174.900 -0.174 0.000 1.008 190 G CA 0.112 45.076 45.100 -0.227 0.000 0.677 190 G HN 0.515 nan 8.290 nan 0.000 0.498 191 D N 0.886 121.200 120.400 -0.143 0.000 2.467 191 D HA 0.497 5.138 4.640 0.001 0.000 0.220 191 D C 1.091 177.424 176.300 0.056 0.000 1.103 191 D CA -0.573 53.405 54.000 -0.036 0.000 0.886 191 D CB 0.655 41.454 40.800 -0.002 0.000 1.025 191 D HN 0.001 nan 8.370 nan 0.000 0.514 192 D N 2.612 123.051 120.400 0.064 0.000 2.178 192 D HA -0.115 4.525 4.640 0.001 0.000 0.201 192 D C 1.522 177.962 176.300 0.234 0.000 0.980 192 D CA 1.017 55.142 54.000 0.207 0.000 0.842 192 D CB 0.095 40.967 40.800 0.121 0.000 0.948 192 D HN 0.526 nan 8.370 nan 0.000 0.472 193 A N 0.058 122.958 122.820 0.132 0.000 2.251 193 A HA 0.363 4.683 4.320 0.001 0.000 0.209 193 A C 2.028 179.669 177.584 0.095 0.000 1.187 193 A CA 0.834 52.929 52.037 0.097 0.000 0.823 193 A CB -0.179 18.856 19.000 0.058 0.000 0.846 193 A HN 0.154 nan 8.150 nan 0.000 0.486 194 A N -0.575 122.326 122.820 0.136 0.000 2.067 194 A HA 0.246 4.566 4.320 0.001 0.000 0.219 194 A C 1.022 178.660 177.584 0.090 0.000 1.158 194 A CA 0.816 52.920 52.037 0.111 0.000 0.661 194 A CB -0.260 18.821 19.000 0.134 0.000 0.801 194 A HN 0.527 nan 8.150 nan 0.000 0.452 195 M N -0.039 119.610 119.600 0.083 0.000 2.465 195 M HA 0.308 4.789 4.480 0.001 0.000 0.316 195 M C 0.194 176.490 176.300 -0.006 0.000 1.121 195 M CA -0.563 54.743 55.300 0.010 0.000 0.934 195 M CB 2.297 34.844 32.600 -0.088 0.000 1.692 195 M HN 0.268 nan 8.290 nan 0.000 0.444 196 T N -2.541 112.009 114.554 -0.007 0.000 2.813 196 T HA 0.137 4.488 4.350 0.001 0.000 0.297 196 T C 0.583 175.271 174.700 -0.021 0.000 1.036 196 T CA -0.578 61.519 62.100 -0.005 0.000 1.044 196 T CB 0.648 69.515 68.868 -0.002 0.000 0.993 196 T HN 0.599 nan 8.240 nan 0.000 0.535 197 D N 0.084 120.478 120.400 -0.011 0.000 2.106 197 D HA -0.185 4.455 4.640 0.001 0.000 0.191 197 D C 2.037 178.326 176.300 -0.019 0.000 0.997 197 D CA 1.853 55.844 54.000 -0.015 0.000 0.834 197 D CB -0.438 40.360 40.800 -0.003 0.000 0.956 197 D HN 0.848 nan 8.370 nan 0.000 0.448 198 Q N 0.586 120.381 119.800 -0.008 0.000 2.061 198 Q HA -0.216 4.125 4.340 0.001 0.000 0.204 198 Q C 1.911 177.913 176.000 0.003 0.000 0.984 198 Q CA 1.620 57.422 55.803 -0.002 0.000 0.846 198 Q CB 0.001 28.742 28.738 0.004 0.000 0.902 198 Q HN 0.323 nan 8.270 nan 0.000 0.421 199 E N 0.164 120.368 120.200 0.007 0.000 2.085 199 E HA -0.200 4.151 4.350 0.001 0.000 0.194 199 E C 2.029 178.630 176.600 0.003 0.000 0.994 199 E CA 1.404 57.833 56.400 0.047 0.000 0.801 199 E CB 0.061 29.785 29.700 0.040 0.000 0.743 199 E HN 0.319 nan 8.360 nan 0.000 0.453 200 K N 0.363 120.713 120.400 -0.084 0.000 2.097 200 K HA -0.060 4.261 4.320 0.001 0.000 0.205 200 K C 2.172 178.699 176.600 -0.121 0.000 1.050 200 K CA 0.767 56.954 56.287 -0.167 0.000 0.938 200 K CB -0.007 32.383 32.500 -0.183 0.000 0.718 200 K HN 0.023 nan 8.250 nan 0.000 0.442 201 R N 0.128 120.588 120.500 -0.067 0.000 2.081 201 R HA -0.082 4.258 4.340 0.001 0.000 0.235 201 R C 2.498 178.764 176.300 -0.057 0.000 1.131 201 R CA 1.324 57.396 56.100 -0.046 0.000 0.960 201 R CB -0.548 29.741 30.300 -0.018 0.000 0.856 201 R HN 0.301 nan 8.270 nan 0.000 0.436 202 G N 1.880 110.653 108.800 -0.046 0.000 2.446 202 G HA2 -0.282 3.678 3.960 0.001 0.000 0.217 202 G HA3 -0.282 3.678 3.960 0.001 0.000 0.217 202 G C 1.366 176.080 174.900 -0.311 0.000 1.168 202 G CA 0.588 45.665 45.100 -0.039 0.000 0.771 202 G HN 0.197 nan 8.290 nan 0.000 0.551 203 L N 0.491 121.336 121.223 -0.629 0.000 2.042 203 L HA -0.077 4.263 4.340 0.001 0.000 0.210 203 L C 2.759 179.439 176.870 -0.316 0.000 1.076 203 L CA 2.696 56.945 54.840 -0.985 0.000 0.749 203 L CB -0.899 40.766 42.059 -0.657 0.000 0.893 203 L HN 0.441 nan 8.230 nan 0.000 0.432 204 Q N -0.820 118.883 119.800 -0.161 0.000 2.020 204 Q HA -0.207 4.133 4.340 0.001 0.000 0.202 204 Q C 2.162 178.153 176.000 -0.015 0.000 0.982 204 Q CA 2.003 57.778 55.803 -0.047 0.000 0.838 204 Q CB -0.271 28.447 28.738 -0.032 0.000 0.899 204 Q HN 0.645 nan 8.270 nan 0.000 0.423 205 A N 0.158 122.969 122.820 -0.015 0.000 1.933 205 A HA -0.201 4.119 4.320 0.001 0.000 0.218 205 A C 1.869 179.488 177.584 0.058 0.000 1.175 205 A CA 1.310 53.357 52.037 0.018 0.000 0.628 205 A CB -1.033 17.983 19.000 0.027 0.000 0.814 205 A HN 0.622 nan 8.150 nan 0.000 0.444 206 F N 0.144 120.040 119.950 -0.089 0.000 2.161 206 F HA -0.192 4.336 4.527 0.001 0.000 0.300 206 F C 2.295 178.121 175.800 0.043 0.000 1.089 206 F CA 2.050 60.041 58.000 -0.015 0.000 1.282 206 F CB -0.137 38.828 39.000 -0.058 0.000 1.010 206 F HN 0.154 nan 8.300 nan 0.000 0.485 207 M N -0.388 119.289 119.600 0.128 0.000 2.334 207 M HA -0.077 4.404 4.480 0.001 0.000 0.266 207 M C 1.905 178.187 176.300 -0.031 0.000 1.082 207 M CA 1.550 56.889 55.300 0.064 0.000 1.141 207 M CB -0.342 32.322 32.600 0.107 0.000 1.380 207 M HN 0.286 nan 8.290 nan 0.000 0.440 208 E N -0.480 119.705 120.200 -0.025 0.000 2.415 208 E HA -0.022 4.329 4.350 0.001 0.000 0.197 208 E C 1.350 177.920 176.600 -0.050 0.000 1.007 208 E CA 1.152 57.531 56.400 -0.034 0.000 0.890 208 E CB -0.232 29.458 29.700 -0.017 0.000 0.891 208 E HN 0.376 nan 8.360 nan 0.000 0.496 209 T N -2.770 111.745 114.554 -0.064 0.000 3.129 209 T HA 0.351 4.701 4.350 0.001 0.000 0.251 209 T C 1.504 176.144 174.700 -0.100 0.000 1.117 209 T CA 0.275 62.335 62.100 -0.068 0.000 1.034 209 T CB 0.486 69.323 68.868 -0.050 0.000 0.968 209 T HN 0.415 nan 8.240 nan 0.000 0.526 210 G N 0.026 108.746 108.800 -0.134 0.000 2.159 210 G HA2 -0.290 3.670 3.960 0.001 0.000 0.227 210 G HA3 -0.290 3.670 3.960 0.001 0.000 0.227 210 G C 1.061 175.850 174.900 -0.186 0.000 0.986 210 G CA -0.107 44.911 45.100 -0.137 0.000 0.651 210 G HN 0.578 nan 8.290 nan 0.000 0.523 211 C N 1.087 120.187 119.300 -0.333 0.000 2.419 211 C HA 0.043 4.503 4.460 0.001 0.000 0.281 211 C C 3.090 177.915 174.990 -0.275 0.000 1.336 211 C CA 2.042 60.799 59.018 -0.435 0.000 1.770 211 C CB -1.422 25.609 27.740 -1.181 0.000 1.929 211 C HN 0.862 nan 8.230 nan 0.000 0.509 212 T N -0.449 113.955 114.554 -0.249 0.000 3.085 212 T HA 0.132 4.482 4.350 0.001 0.000 0.263 212 T C 1.832 176.575 174.700 0.070 0.000 1.127 212 T CA 1.027 63.125 62.100 -0.003 0.000 1.103 212 T CB -0.281 68.538 68.868 -0.082 0.000 0.921 212 T HN 0.521 nan 8.240 nan 0.000 0.510 213 A N 0.677 123.491 122.820 -0.010 0.000 1.948 213 A HA -0.087 4.234 4.320 0.001 0.000 0.220 213 A C 2.464 180.136 177.584 0.147 0.000 1.177 213 A CA 1.747 53.792 52.037 0.014 0.000 0.636 213 A CB -1.091 17.890 19.000 -0.031 0.000 0.815 213 A HN 0.744 nan 8.150 nan 0.000 0.449 214 C N -3.044 116.307 119.300 0.086 0.000 3.294 214 C HA 0.282 4.743 4.460 0.001 0.000 0.441 214 C C 0.609 175.512 174.990 -0.146 0.000 1.364 214 C CA -0.636 58.363 59.018 -0.031 0.000 2.059 214 C CB -0.556 26.883 27.740 -0.502 0.000 2.925 214 C HN 0.578 nan 8.230 nan 0.000 0.633 215 H N 1.365 120.522 119.070 0.144 0.000 2.680 215 H HA 0.418 4.975 4.556 0.001 0.000 0.260 215 H C -0.773 174.734 175.328 0.297 0.000 1.328 215 H CA 0.217 56.384 56.048 0.198 0.000 1.269 215 H CB -0.044 29.998 29.762 0.466 0.000 1.446 215 H HN 0.605 nan 8.280 nan 0.000 0.527 216 Y N -0.290 120.145 120.300 0.225 0.000 2.805 216 Y HA 0.650 5.201 4.550 0.001 0.000 0.323 216 Y C 0.728 176.665 175.900 0.061 0.000 1.279 216 Y CA -0.869 57.273 58.100 0.069 0.000 1.103 216 Y CB 0.457 38.866 38.460 -0.085 0.000 1.324 216 Y HN 0.624 nan 8.280 nan 0.000 0.498 217 G N 0.016 108.969 108.800 0.256 0.000 2.693 217 G HA2 -0.235 3.725 3.960 0.001 0.000 0.226 217 G HA3 -0.235 3.725 3.960 0.001 0.000 0.226 217 G C 0.418 175.406 174.900 0.146 0.000 1.354 217 G CA 0.048 45.260 45.100 0.187 0.000 0.873 217 G HN 1.619 nan 8.290 nan 0.000 0.562 218 V N 0.166 120.129 119.914 0.082 0.000 2.469 218 V HA -0.120 4.001 4.120 0.001 0.000 0.251 218 V C 2.115 178.319 176.094 0.182 0.000 1.064 218 V CA 3.066 65.402 62.300 0.060 0.000 1.066 218 V CB -0.433 31.252 31.823 -0.230 0.000 0.667 218 V HN 0.662 nan 8.190 nan 0.000 0.461 219 N N -0.754 118.049 118.700 0.172 0.000 2.205 219 N HA 0.172 4.912 4.740 0.001 0.000 0.201 219 N C -0.023 175.688 175.510 0.336 0.000 1.128 219 N CA -0.067 53.114 53.050 0.218 0.000 0.867 219 N CB 0.122 38.687 38.487 0.131 0.000 0.996 219 N HN 0.416 nan 8.380 nan 0.000 0.503 220 F N -0.070 119.914 119.950 0.057 0.000 2.969 220 F HA -0.137 4.390 4.527 0.001 0.000 0.273 220 F C 1.174 177.068 175.800 0.157 0.000 0.986 220 F CA 0.916 59.001 58.000 0.143 0.000 0.926 220 F CB -1.508 37.463 39.000 -0.048 0.000 0.887 220 F HN 0.197 nan 8.300 nan 0.000 0.816 221 G N -1.728 107.105 108.800 0.056 0.000 2.331 221 G HA2 0.546 4.507 3.960 0.001 0.000 0.402 221 G HA3 0.546 4.507 3.960 0.001 0.000 0.402 221 G C 0.547 175.361 174.900 -0.143 0.000 1.275 221 G CA 0.405 45.461 45.100 -0.074 0.000 1.003 221 G HN 1.713 nan 8.290 nan 0.000 0.500 222 G N -1.747 106.957 108.800 -0.160 0.000 2.175 222 G HA2 -0.111 3.849 3.960 0.001 0.000 0.244 222 G HA3 -0.111 3.849 3.960 0.001 0.000 0.244 222 G C 0.980 175.755 174.900 -0.208 0.000 0.982 222 G CA 1.502 46.498 45.100 -0.173 0.000 0.641 222 G HN 1.151 nan 8.290 nan 0.000 0.527 223 Q N 0.294 119.954 119.800 -0.233 0.000 2.378 223 Q HA 0.272 4.612 4.340 0.001 0.000 0.229 223 Q C 0.635 176.540 176.000 -0.158 0.000 0.882 223 Q CA 1.574 57.279 55.803 -0.164 0.000 0.936 223 Q CB 0.921 29.589 28.738 -0.116 0.000 1.092 223 Q HN 0.850 nan 8.270 nan 0.000 0.535 224 D N -1.695 118.566 120.400 -0.232 0.000 2.692 224 D HA 0.298 4.938 4.640 0.001 0.000 0.303 224 D C -1.120 174.923 176.300 -0.428 0.000 1.278 224 D CA -0.720 53.115 54.000 -0.275 0.000 0.852 224 D CB 0.137 40.905 40.800 -0.054 0.000 1.375 224 D HN -0.191 nan 8.370 nan 0.000 0.453 225 Y N -1.188 118.983 120.300 -0.216 0.000 2.549 225 Y HA 0.645 5.195 4.550 0.000 0.000 0.339 225 Y C 0.166 175.751 175.900 -0.525 0.000 1.053 225 Y CA -0.482 57.518 58.100 -0.167 0.000 1.105 225 Y CB 1.983 40.408 38.460 -0.059 0.000 1.258 225 Y HN 0.254 nan 8.280 nan 0.000 0.478 226 H N 0.505 119.801 119.070 0.378 0.000 2.974 226 H HA 0.221 4.777 4.556 0.001 0.000 0.366 226 H C -2.648 172.873 175.328 0.322 0.000 1.155 226 H CA -2.226 54.031 56.048 0.349 0.000 1.186 226 H CB 2.286 32.300 29.762 0.420 0.000 1.799 226 H HN 0.303 nan 8.280 nan 0.000 0.541 227 P HA 0.178 nan 4.420 nan 0.000 0.237 227 P C -0.928 176.183 177.300 -0.315 0.000 1.723 227 P CA 0.248 63.328 63.100 -0.034 0.000 0.882 227 P CB -0.797 30.772 31.700 -0.217 0.000 1.810 228 F N 0.061 120.215 119.950 0.341 0.000 2.573 228 F HA 0.663 5.191 4.527 0.000 0.000 0.316 228 F C 0.659 176.494 175.800 0.057 0.000 1.148 228 F CA -0.496 57.618 58.000 0.190 0.000 0.940 228 F CB 2.273 41.363 39.000 0.149 0.000 1.214 228 F HN -0.044 nan 8.300 nan 0.000 0.448 229 G N 1.747 110.543 108.800 -0.006 0.000 2.708 229 G HA2 0.581 4.542 3.960 0.001 0.000 0.289 229 G HA3 0.581 4.542 3.960 0.001 0.000 0.289 229 G C -2.281 172.437 174.900 -0.304 0.000 1.416 229 G CA -0.989 43.756 45.100 -0.592 0.000 0.829 229 G HN 0.554 nan 8.290 nan 0.000 0.480 230 L N 0.463 121.504 121.223 -0.302 0.000 2.349 230 L HA 0.749 5.090 4.340 0.001 0.000 0.275 230 L C -0.228 176.603 176.870 -0.065 0.000 1.115 230 L CA -0.407 54.282 54.840 -0.252 0.000 0.820 230 L CB 0.804 42.576 42.059 -0.478 0.000 1.135 230 L HN 0.479 nan 8.230 nan 0.000 0.445 231 I N 3.920 124.479 120.570 -0.019 0.000 2.730 231 I HA 0.630 4.800 4.170 0.001 0.000 0.298 231 I C -0.276 175.936 176.117 0.157 0.000 1.089 231 I CA -0.794 60.547 61.300 0.069 0.000 1.041 231 I CB 1.938 39.966 38.000 0.048 0.000 1.235 231 I HN 0.792 nan 8.210 nan 0.000 0.423 232 A N 6.160 129.099 122.820 0.197 0.000 2.445 232 A HA 0.347 4.667 4.320 0.001 0.000 0.242 232 A C -0.448 177.099 177.584 -0.063 0.000 1.075 232 A CA -0.107 51.981 52.037 0.084 0.000 0.777 232 A CB 0.215 19.258 19.000 0.072 0.000 1.013 232 A HN 0.695 nan 8.150 nan 0.000 0.493 233 K N 2.639 122.923 120.400 -0.193 0.000 2.211 233 K HA 0.397 4.718 4.320 0.001 0.000 0.275 233 K C -2.286 174.232 176.600 -0.136 0.000 1.024 233 K CA -1.470 54.735 56.287 -0.137 0.000 0.887 233 K CB 0.781 33.195 32.500 -0.144 0.000 1.084 233 K HN 0.574 nan 8.250 nan 0.000 0.463 234 P HA 0.168 nan 4.420 nan 0.000 0.270 234 P C 0.016 177.276 177.300 -0.066 0.000 1.223 234 P CA -0.102 62.960 63.100 -0.064 0.000 0.785 234 P CB 0.717 32.395 31.700 -0.038 0.000 0.923 235 G N -0.895 107.872 108.800 -0.054 0.000 2.406 235 G HA2 0.404 4.365 3.960 0.001 0.000 0.680 235 G HA3 0.404 4.365 3.960 0.001 0.000 0.680 235 G C -0.804 174.066 174.900 -0.049 0.000 1.338 235 G CA -0.340 44.729 45.100 -0.052 0.000 0.941 235 G HN 0.598 nan 8.290 nan 0.000 0.633 244 T N -1.410 113.184 114.554 0.066 0.000 3.551 244 T HA 0.113 4.463 4.350 0.001 0.000 0.294 244 T C 0.408 175.145 174.700 0.061 0.000 0.865 244 T CA 0.980 63.128 62.100 0.080 0.000 0.938 244 T CB -0.581 68.325 68.868 0.063 0.000 1.139 244 T HN 0.180 nan 8.240 nan 0.000 0.689 245 G N 1.359 110.167 108.800 0.014 0.000 3.949 245 G HA2 0.334 4.294 3.960 0.001 0.000 0.295 245 G HA3 0.334 4.294 3.960 0.001 0.000 0.295 245 G C 0.928 175.774 174.900 -0.091 0.000 1.286 245 G CA -0.283 44.807 45.100 -0.016 0.000 1.171 245 G HN 0.395 nan 8.290 nan 0.000 0.586 246 R N -0.701 119.714 120.500 -0.142 0.000 2.156 246 R HA 0.232 4.573 4.340 0.001 0.000 0.207 246 R C -0.245 175.564 176.300 -0.817 0.000 1.040 246 R CA 0.627 56.442 56.100 -0.474 0.000 1.013 246 R CB 0.250 30.228 30.300 -0.537 0.000 0.931 246 R HN 0.400 nan 8.270 nan 0.000 0.465 247 F N 0.179 120.119 119.950 -0.017 0.000 2.620 247 F HA 0.322 4.849 4.527 0.000 0.000 0.320 247 F C -0.310 175.440 175.800 -0.082 0.000 1.069 247 F CA -1.124 56.838 58.000 -0.064 0.000 0.953 247 F CB 1.708 40.647 39.000 -0.101 0.000 1.322 247 F HN -0.107 nan 8.300 nan 0.000 0.479 248 E N -0.502 119.739 120.200 0.068 0.000 2.392 248 E HA 0.555 4.905 4.350 0.001 0.000 0.279 248 E C -2.154 174.408 176.600 -0.062 0.000 0.964 248 E CA -1.108 55.287 56.400 -0.008 0.000 0.777 248 E CB 2.488 32.190 29.700 0.004 0.000 1.249 248 E HN 0.421 nan 8.360 nan 0.000 0.449 249 V N 1.508 121.376 119.914 -0.077 0.000 2.583 249 V HA 0.444 4.564 4.120 0.001 0.000 0.287 249 V C -0.566 175.561 176.094 0.055 0.000 1.051 249 V CA 0.753 63.019 62.300 -0.056 0.000 1.010 249 V CB 1.307 33.095 31.823 -0.058 0.000 0.988 249 V HN 0.818 nan 8.190 nan 0.000 0.478 250 T N 6.181 120.804 114.554 0.115 0.000 2.900 250 T HA 0.421 4.772 4.350 0.001 0.000 0.303 250 T C -0.495 174.352 174.700 0.245 0.000 1.142 250 T CA -0.730 61.475 62.100 0.176 0.000 1.007 250 T CB 1.354 70.274 68.868 0.087 0.000 1.156 250 T HN 0.852 nan 8.240 nan 0.000 0.490 251 R N 1.694 122.308 120.500 0.190 0.000 2.594 251 R HA 0.432 4.772 4.340 0.001 0.000 0.272 251 R C 0.632 176.911 176.300 -0.035 0.000 1.074 251 R CA -0.140 55.895 56.100 -0.108 0.000 1.105 251 R CB 0.496 30.709 30.300 -0.145 0.000 1.008 251 R HN 0.849 nan 8.270 nan 0.000 0.472 252 T N -0.087 114.440 114.554 -0.044 0.000 2.766 252 T HA 0.010 4.361 4.350 0.001 0.000 0.295 252 T C 1.500 176.210 174.700 0.017 0.000 1.024 252 T CA -0.163 61.973 62.100 0.061 0.000 1.018 252 T CB 1.068 70.043 68.868 0.178 0.000 1.002 252 T HN 0.721 nan 8.240 nan 0.000 0.532 253 T N -1.074 113.499 114.554 0.031 0.000 2.822 253 T HA -0.109 4.241 4.350 0.001 0.000 0.270 253 T C 0.562 175.267 174.700 0.007 0.000 1.064 253 T CA 1.513 63.621 62.100 0.014 0.000 1.131 253 T CB -0.269 68.603 68.868 0.007 0.000 0.858 253 T HN 0.741 nan 8.240 nan 0.000 0.483 254 D N -0.469 119.937 120.400 0.010 0.000 2.742 254 D HA 0.161 4.801 4.640 0.001 0.000 0.302 254 D C -0.469 175.825 176.300 -0.009 0.000 1.588 254 D CA -0.093 53.906 54.000 -0.002 0.000 0.873 254 D CB 0.310 41.112 40.800 0.004 0.000 1.418 254 D HN 0.079 nan 8.370 nan 0.000 0.420 255 D N 0.223 120.615 120.400 -0.014 0.000 2.981 255 D HA -0.170 4.471 4.640 0.001 0.000 0.203 255 D C 1.591 177.887 176.300 -0.007 0.000 1.049 255 D CA 1.211 55.196 54.000 -0.026 0.000 1.003 255 D CB -0.720 40.057 40.800 -0.038 0.000 1.085 255 D HN 0.518 nan 8.370 nan 0.000 0.432 256 E N -0.077 120.132 120.200 0.015 0.000 2.190 256 E HA -0.117 4.233 4.350 0.001 0.000 0.191 256 E C 0.658 177.248 176.600 -0.016 0.000 0.978 256 E CA 0.481 56.882 56.400 0.002 0.000 0.839 256 E CB -0.223 29.490 29.700 0.022 0.000 0.787 256 E HN 0.479 nan 8.360 nan 0.000 0.473 257 Y N 1.896 122.164 120.300 -0.054 0.000 2.313 257 Y HA 0.363 4.914 4.550 0.001 0.000 0.332 257 Y C -0.039 175.836 175.900 -0.042 0.000 1.071 257 Y CA -0.645 57.407 58.100 -0.081 0.000 1.169 257 Y CB 1.217 39.635 38.460 -0.069 0.000 1.192 257 Y HN -0.033 nan 8.280 nan 0.000 0.487 258 V N 2.315 121.975 119.914 -0.423 0.000 3.078 258 V HA 0.675 4.795 4.120 0.001 0.000 0.311 258 V C -1.563 174.442 176.094 -0.150 0.000 1.138 258 V CA -1.292 60.968 62.300 -0.067 0.000 1.007 258 V CB 2.184 33.991 31.823 -0.027 0.000 1.045 258 V HN 0.546 nan 8.190 nan 0.000 0.432 259 F N 0.835 120.968 119.950 0.306 0.000 2.563 259 F HA 0.688 5.215 4.527 0.000 0.000 0.316 259 F C 0.290 176.413 175.800 0.537 0.000 1.076 259 F CA -0.737 57.528 58.000 0.443 0.000 0.921 259 F CB 1.928 41.175 39.000 0.412 0.000 1.209 259 F HN 0.675 nan 8.300 nan 0.000 0.462 260 R N 2.067 122.963 120.500 0.661 0.000 2.438 260 R HA 0.553 4.893 4.340 0.001 0.000 0.287 260 R C -0.577 175.882 176.300 0.264 0.000 1.077 260 R CA -0.332 55.890 56.100 0.202 0.000 1.034 260 R CB 0.905 31.166 30.300 -0.064 0.000 0.993 260 R HN 0.813 nan 8.270 nan 0.000 0.459 261 A N 4.006 126.928 122.820 0.169 0.000 2.505 261 A HA 0.298 4.618 4.320 0.001 0.000 0.271 261 A C 0.316 177.911 177.584 0.019 0.000 1.112 261 A CA 0.260 52.316 52.037 0.033 0.000 0.781 261 A CB -0.091 18.793 19.000 -0.193 0.000 1.059 261 A HN 0.871 nan 8.150 nan 0.000 0.508 262 A N 5.798 128.739 122.820 0.202 0.000 2.520 262 A HA 0.487 4.808 4.320 0.001 0.000 0.245 262 A C -1.997 175.687 177.584 0.167 0.000 1.072 262 A CA -0.991 51.122 52.037 0.127 0.000 0.761 262 A CB -0.273 18.866 19.000 0.232 0.000 1.004 262 A HN 0.682 nan 8.150 nan 0.000 0.499 263 P HA 0.147 nan 4.420 nan 0.000 0.276 263 P C 0.180 177.502 177.300 0.036 0.000 1.253 263 P CA 0.035 63.170 63.100 0.060 0.000 0.766 263 P CB 0.735 32.426 31.700 -0.015 0.000 0.845 264 L N 1.896 123.146 121.223 0.045 0.000 2.591 264 L HA 0.101 4.441 4.340 0.001 0.000 0.228 264 L C 1.479 178.175 176.870 -0.290 0.000 1.133 264 L CA -0.108 54.640 54.840 -0.155 0.000 0.880 264 L CB -0.410 41.491 42.059 -0.263 0.000 1.033 264 L HN 0.278 nan 8.230 nan 0.000 0.450 265 R N 2.054 122.425 120.500 -0.215 0.000 2.583 265 R HA -0.088 4.252 4.340 0.001 0.000 0.274 265 R C 0.493 176.690 176.300 -0.172 0.000 0.998 265 R CA 0.298 56.262 56.100 -0.227 0.000 1.081 265 R CB -0.160 30.087 30.300 -0.088 0.000 0.940 265 R HN 0.337 nan 8.270 nan 0.000 0.413 266 N N 0.182 118.767 118.700 -0.192 0.000 2.681 266 N HA -0.213 4.527 4.740 0.001 0.000 0.250 266 N C 1.079 176.531 175.510 -0.097 0.000 1.133 266 N CA 0.953 53.927 53.050 -0.127 0.000 0.732 266 N CB -1.048 37.397 38.487 -0.071 0.000 1.107 266 N HN 0.447 nan 8.380 nan 0.000 0.559 267 V N 0.556 120.380 119.914 -0.151 0.000 2.453 267 V HA -0.252 3.868 4.120 0.001 0.000 0.252 267 V C 2.369 178.472 176.094 0.015 0.000 1.068 267 V CA 2.633 64.884 62.300 -0.082 0.000 1.070 267 V CB -0.465 31.217 31.823 -0.235 0.000 0.664 267 V HN 0.560 nan 8.190 nan 0.000 0.461 268 A N -0.711 122.067 122.820 -0.070 0.000 2.019 268 A HA -0.085 4.236 4.320 0.001 0.000 0.219 268 A C 2.029 179.647 177.584 0.057 0.000 1.164 268 A CA 1.881 53.912 52.037 -0.010 0.000 0.644 268 A CB -0.396 18.559 19.000 -0.074 0.000 0.805 268 A HN 0.607 nan 8.150 nan 0.000 0.449 269 L N -0.674 120.567 121.223 0.031 0.000 2.585 269 L HA 0.051 4.391 4.340 0.001 0.000 0.226 269 L C 1.262 178.149 176.870 0.027 0.000 1.113 269 L CA 1.083 55.939 54.840 0.026 0.000 0.876 269 L CB 0.038 42.101 42.059 0.005 0.000 1.072 269 L HN 0.501 nan 8.230 nan 0.000 0.468 270 T N -2.687 111.892 114.554 0.041 0.000 3.308 270 T HA 0.537 4.887 4.350 0.001 0.000 0.270 270 T C 0.457 175.007 174.700 -0.251 0.000 0.992 270 T CA -0.359 61.726 62.100 -0.025 0.000 0.931 270 T CB 0.322 69.208 68.868 0.030 0.000 1.142 270 T HN 0.089 nan 8.240 nan 0.000 0.525 271 A N 3.078 125.654 122.820 -0.408 0.000 2.466 271 A HA 0.600 4.920 4.320 0.001 0.000 0.238 271 A C -1.886 175.301 177.584 -0.663 0.000 1.074 271 A CA -1.096 50.356 52.037 -0.975 0.000 0.774 271 A CB -0.002 18.727 19.000 -0.452 0.000 1.015 271 A HN 0.449 nan 8.150 nan 0.000 0.498 272 P HA 0.428 nan 4.420 nan 0.000 0.282 272 P C -1.201 175.449 177.300 -1.082 0.000 1.287 272 P CA -0.090 62.184 63.100 -1.376 0.000 0.792 272 P CB 0.415 30.999 31.700 -1.860 0.000 1.163 273 Y N -1.699 118.333 120.300 -0.445 0.000 2.567 273 Y HA 0.560 5.111 4.550 0.001 0.000 0.333 273 Y C 0.354 176.066 175.900 -0.312 0.000 1.106 273 Y CA -0.123 57.724 58.100 -0.421 0.000 1.157 273 Y CB 0.477 38.574 38.460 -0.605 0.000 1.277 273 Y HN 0.288 nan 8.280 nan 0.000 0.490 274 F N -0.810 119.197 119.950 0.095 0.000 2.183 274 F HA -0.250 4.278 4.527 0.000 0.000 0.318 274 F C 1.577 177.068 175.800 -0.514 0.000 1.269 274 F CA 0.047 58.002 58.000 -0.076 0.000 0.912 274 F CB -0.473 38.415 39.000 -0.187 0.000 4.135 274 F HN 0.851 nan 8.300 nan 0.000 0.137 275 H N -0.281 118.346 119.070 -0.738 0.000 2.456 275 H HA -0.056 4.501 4.556 0.001 0.000 0.296 275 H C 1.590 176.499 175.328 -0.699 0.000 1.079 275 H CA 1.833 56.980 56.048 -1.502 0.000 1.322 275 H CB -0.325 28.936 29.762 -0.835 0.000 1.388 275 H HN 0.539 nan 8.280 nan 0.000 0.538 276 S N -0.666 114.433 115.700 -1.002 0.000 2.535 276 S HA 0.245 4.715 4.470 0.001 0.000 0.214 276 S C 1.633 175.984 174.600 -0.414 0.000 0.980 276 S CA 0.240 58.064 58.200 -0.627 0.000 0.907 276 S CB -0.149 62.663 63.200 -0.647 0.000 0.790 276 S HN 0.781 nan 8.310 nan 0.000 0.510 277 G N 1.329 109.882 108.800 -0.413 0.000 2.273 277 G HA2 -0.263 3.698 3.960 0.001 0.000 0.280 277 G HA3 -0.263 3.698 3.960 0.001 0.000 0.280 277 G C 0.546 175.142 174.900 -0.505 0.000 1.047 277 G CA 0.459 45.299 45.100 -0.432 0.000 0.869 277 G HN 1.427 nan 8.290 nan 0.000 0.502 278 V N -3.796 115.821 119.914 -0.493 0.000 3.643 278 V HA 0.533 4.653 4.120 0.001 0.000 0.280 278 V C 0.972 176.793 176.094 -0.455 0.000 1.351 278 V CA 0.380 62.398 62.300 -0.470 0.000 1.073 278 V CB 0.756 32.175 31.823 -0.673 0.000 0.863 278 V HN 0.386 nan 8.190 nan 0.000 0.436 279 V N 0.648 120.316 119.914 -0.410 0.000 2.394 279 V HA 0.347 4.468 4.120 0.001 0.000 0.282 279 V C 0.301 176.300 176.094 -0.158 0.000 1.031 279 V CA -0.146 62.098 62.300 -0.092 0.000 0.881 279 V CB 1.188 33.120 31.823 0.182 0.000 0.982 279 V HN 0.562 nan 8.190 nan 0.000 0.451 280 W N 0.815 122.175 121.300 0.101 0.000 2.762 280 W HA 0.244 4.904 4.660 0.001 0.000 0.265 280 W C 0.925 177.545 176.519 0.168 0.000 1.263 280 W CA -0.180 57.196 57.345 0.051 0.000 1.411 280 W CB 0.661 30.135 29.460 0.024 0.000 1.065 280 W HN 0.409 nan 8.180 nan 0.000 0.609 281 E N 1.517 121.959 120.200 0.404 0.000 2.174 281 E HA 0.069 4.419 4.350 0.001 0.000 0.282 281 E C 0.789 177.529 176.600 0.232 0.000 0.992 281 E CA -0.364 56.216 56.400 0.300 0.000 0.803 281 E CB 2.194 32.019 29.700 0.209 0.000 1.090 281 E HN -0.060 nan 8.360 nan 0.000 0.396 282 L N 4.120 125.429 121.223 0.143 0.000 2.043 282 L HA -0.232 4.108 4.340 0.001 0.000 0.212 282 L C 2.044 178.837 176.870 -0.129 0.000 1.075 282 L CA 2.470 57.190 54.840 -0.201 0.000 0.752 282 L CB -0.847 41.089 42.059 -0.206 0.000 0.891 282 L HN 0.707 nan 8.230 nan 0.000 0.432 283 A N -1.127 121.681 122.820 -0.020 0.000 1.917 283 A HA -0.231 4.089 4.320 0.001 0.000 0.219 283 A C 2.230 179.838 177.584 0.040 0.000 1.182 283 A CA 1.888 53.930 52.037 0.008 0.000 0.633 283 A CB -0.581 18.439 19.000 0.033 0.000 0.819 283 A HN 0.520 nan 8.150 nan 0.000 0.448 284 E N -0.321 119.928 120.200 0.082 0.000 2.072 284 E HA -0.073 4.277 4.350 0.001 0.000 0.191 284 E C 2.415 179.117 176.600 0.169 0.000 0.985 284 E CA 1.160 57.641 56.400 0.135 0.000 0.801 284 E CB -0.591 29.221 29.700 0.186 0.000 0.750 284 E HN 0.538 nan 8.360 nan 0.000 0.452 285 A N 0.851 123.749 122.820 0.131 0.000 1.908 285 A HA -0.173 4.147 4.320 0.001 0.000 0.218 285 A C 2.612 180.287 177.584 0.151 0.000 1.181 285 A CA 1.679 53.822 52.037 0.176 0.000 0.627 285 A CB -0.776 18.021 19.000 -0.338 0.000 0.818 285 A HN 0.150 nan 8.150 nan 0.000 0.445 286 V N -0.048 119.877 119.914 0.020 0.000 2.255 286 V HA -0.308 3.812 4.120 0.001 0.000 0.247 286 V C 2.504 178.648 176.094 0.084 0.000 1.051 286 V CA 2.509 64.835 62.300 0.044 0.000 1.018 286 V CB -0.669 31.161 31.823 0.012 0.000 0.641 286 V HN 0.567 nan 8.190 nan 0.000 0.445 287 K N -0.523 119.926 120.400 0.082 0.000 2.097 287 K HA -0.125 4.196 4.320 0.001 0.000 0.206 287 K C 2.025 178.677 176.600 0.087 0.000 1.049 287 K CA 1.549 57.881 56.287 0.076 0.000 0.933 287 K CB -0.325 32.218 32.500 0.072 0.000 0.717 287 K HN 0.389 nan 8.250 nan 0.000 0.442 288 I N 0.784 121.431 120.570 0.128 0.000 2.264 288 I HA -0.287 3.884 4.170 0.001 0.000 0.248 288 I C 2.052 178.219 176.117 0.082 0.000 1.111 288 I CA 1.115 62.476 61.300 0.102 0.000 1.382 288 I CB -0.074 37.990 38.000 0.107 0.000 1.060 288 I HN 0.222 nan 8.210 nan 0.000 0.418 289 M N -0.325 119.359 119.600 0.140 0.000 2.618 289 M HA 0.038 4.518 4.480 0.001 0.000 0.240 289 M C 0.946 177.272 176.300 0.044 0.000 1.123 289 M CA 0.372 55.739 55.300 0.111 0.000 1.060 289 M CB -0.513 32.195 32.600 0.179 0.000 1.535 289 M HN 0.051 nan 8.290 nan 0.000 0.507 290 S N 2.047 117.769 115.700 0.037 0.000 2.399 290 S HA 0.365 4.835 4.470 0.001 0.000 0.301 290 S C -0.137 174.462 174.600 -0.003 0.000 1.093 290 S CA -0.337 57.870 58.200 0.013 0.000 1.077 290 S CB 0.040 63.255 63.200 0.024 0.000 0.980 290 S HN 0.447 nan 8.310 nan 0.000 0.494 291 S N 3.197 118.881 115.700 -0.027 0.000 2.578 291 S HA 0.566 5.036 4.470 0.001 0.000 0.285 291 S C 0.498 175.068 174.600 -0.050 0.000 1.126 291 S CA -0.356 57.825 58.200 -0.031 0.000 0.878 291 S CB 0.638 63.819 63.200 -0.031 0.000 1.091 291 S HN 0.850 nan 8.310 nan 0.000 0.450 292 A N 1.969 124.773 122.820 -0.026 0.000 1.933 292 A HA -0.088 4.232 4.320 0.001 0.000 0.218 292 A C 2.127 179.695 177.584 -0.027 0.000 1.175 292 A CA 1.710 53.733 52.037 -0.022 0.000 0.628 292 A CB -0.994 18.006 19.000 -0.000 0.000 0.814 292 A HN 0.863 nan 8.150 nan 0.000 0.444 293 Q N -0.364 119.429 119.800 -0.011 0.000 2.165 293 Q HA -0.259 4.082 4.340 0.001 0.000 0.215 293 Q C 1.855 177.739 176.000 -0.194 0.000 1.010 293 Q CA 2.291 58.102 55.803 0.014 0.000 0.896 293 Q CB -0.582 28.196 28.738 0.065 0.000 0.956 293 Q HN 0.990 nan 8.270 nan 0.000 0.413 294 I N -5.339 115.023 120.570 -0.346 0.000 3.976 294 I HA 0.415 4.585 4.170 0.001 0.000 0.337 294 I C 0.916 176.893 176.117 -0.233 0.000 1.359 294 I CA 0.399 61.393 61.300 -0.510 0.000 1.098 294 I CB 0.556 38.183 38.000 -0.623 0.000 1.027 294 I HN 0.161 nan 8.210 nan 0.000 0.394 295 G N 2.411 111.132 108.800 -0.133 0.000 2.137 295 G HA2 -0.252 3.709 3.960 0.001 0.000 0.237 295 G HA3 -0.252 3.709 3.960 0.001 0.000 0.237 295 G C 0.204 175.059 174.900 -0.075 0.000 1.002 295 G CA 0.391 45.445 45.100 -0.077 0.000 0.702 295 G HN 0.709 nan 8.290 nan 0.000 0.515 296 T N -2.564 111.940 114.554 -0.083 0.000 2.918 296 T HA 0.768 5.118 4.350 0.001 0.000 0.286 296 T C -0.596 174.080 174.700 -0.040 0.000 1.026 296 T CA -0.168 61.894 62.100 -0.064 0.000 1.031 296 T CB 3.058 71.884 68.868 -0.070 0.000 1.046 296 T HN 0.605 nan 8.240 nan 0.000 0.479 297 E N 1.876 122.060 120.200 -0.027 0.000 2.349 297 E HA 0.387 4.737 4.350 0.001 0.000 0.290 297 E C -1.816 174.781 176.600 -0.005 0.000 0.901 297 E CA -0.612 55.781 56.400 -0.013 0.000 0.800 297 E CB 1.438 31.131 29.700 -0.011 0.000 1.303 297 E HN 0.707 nan 8.360 nan 0.000 0.397 298 L N 2.992 124.218 121.223 0.005 0.000 2.334 298 L HA 0.484 4.824 4.340 0.001 0.000 0.276 298 L C 0.820 177.698 176.870 0.014 0.000 1.014 298 L CA -0.828 54.019 54.840 0.012 0.000 0.815 298 L CB 1.897 43.971 42.059 0.024 0.000 1.268 298 L HN 0.651 nan 8.230 nan 0.000 0.428 299 T N -3.097 111.465 114.554 0.013 0.000 2.788 299 T HA 0.083 4.433 4.350 0.001 0.000 0.287 299 T C 0.756 175.467 174.700 0.018 0.000 1.007 299 T CA -0.641 61.467 62.100 0.014 0.000 1.005 299 T CB 0.995 69.870 68.868 0.011 0.000 1.012 299 T HN 0.520 nan 8.240 nan 0.000 0.530 300 D N 0.132 120.543 120.400 0.017 0.000 2.116 300 D HA -0.143 4.497 4.640 0.001 0.000 0.193 300 D C 2.003 178.315 176.300 0.020 0.000 0.998 300 D CA 1.565 55.577 54.000 0.020 0.000 0.836 300 D CB -0.321 40.489 40.800 0.017 0.000 0.951 300 D HN 0.650 nan 8.370 nan 0.000 0.449 301 Q N 0.725 120.535 119.800 0.017 0.000 2.124 301 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 301 Q C 2.044 178.057 176.000 0.021 0.000 0.977 301 Q CA 1.462 57.275 55.803 0.017 0.000 0.850 301 Q CB -0.161 28.585 28.738 0.013 0.000 0.901 301 Q HN 0.382 nan 8.270 nan 0.000 0.429 302 Q N -1.046 118.768 119.800 0.023 0.000 2.123 302 Q HA -0.031 4.309 4.340 0.001 0.000 0.199 302 Q C 2.030 178.056 176.000 0.043 0.000 0.966 302 Q CA 1.156 56.977 55.803 0.030 0.000 0.845 302 Q CB -0.228 28.526 28.738 0.026 0.000 0.907 302 Q HN 0.461 nan 8.270 nan 0.000 0.439 303 A N 1.430 124.273 122.820 0.039 0.000 1.883 303 A HA -0.287 4.033 4.320 0.001 0.000 0.217 303 A C 1.964 179.571 177.584 0.039 0.000 1.186 303 A CA 1.780 53.843 52.037 0.044 0.000 0.624 303 A CB -0.563 18.460 19.000 0.038 0.000 0.822 303 A HN 0.435 nan 8.150 nan 0.000 0.444 304 E N -0.505 119.713 120.200 0.031 0.000 2.072 304 E HA -0.217 4.133 4.350 0.001 0.000 0.191 304 E C 1.269 177.885 176.600 0.026 0.000 0.985 304 E CA 1.291 57.705 56.400 0.024 0.000 0.801 304 E CB -0.107 29.605 29.700 0.020 0.000 0.750 304 E HN 0.549 nan 8.360 nan 0.000 0.452 305 D N 0.580 120.999 120.400 0.033 0.000 2.097 305 D HA -0.135 4.505 4.640 0.001 0.000 0.197 305 D C 2.066 178.409 176.300 0.072 0.000 0.984 305 D CA 0.888 54.911 54.000 0.039 0.000 0.826 305 D CB -0.271 40.545 40.800 0.027 0.000 0.973 305 D HN 0.275 nan 8.370 nan 0.000 0.460 306 I N 1.036 121.661 120.570 0.092 0.000 2.208 306 I HA -0.286 3.884 4.170 0.001 0.000 0.245 306 I C 2.265 178.436 176.117 0.089 0.000 1.097 306 I CA 1.183 62.579 61.300 0.159 0.000 1.363 306 I CB -0.385 37.735 38.000 0.199 0.000 1.051 306 I HN 0.006 nan 8.210 nan 0.000 0.413 307 T N 0.768 115.337 114.554 0.026 0.000 2.665 307 T HA -0.250 4.101 4.350 0.001 0.000 0.268 307 T C 2.044 176.704 174.700 -0.067 0.000 1.035 307 T CA 1.631 63.706 62.100 -0.041 0.000 1.151 307 T CB -0.430 68.420 68.868 -0.030 0.000 0.862 307 T HN 0.519 nan 8.240 nan 0.000 0.438 308 A N 1.319 124.126 122.820 -0.022 0.000 1.883 308 A HA -0.068 4.253 4.320 0.001 0.000 0.217 308 A C 2.036 179.585 177.584 -0.059 0.000 1.186 308 A CA 1.725 53.743 52.037 -0.032 0.000 0.624 308 A CB -1.045 17.955 19.000 0.000 0.000 0.822 308 A HN 0.513 nan 8.150 nan 0.000 0.444 309 F N 0.744 120.606 119.950 -0.147 0.000 2.126 309 F HA -0.159 4.368 4.527 0.001 0.000 0.299 309 F C 1.775 177.389 175.800 -0.311 0.000 1.096 309 F CA 1.716 59.590 58.000 -0.210 0.000 1.255 309 F CB -0.424 38.446 39.000 -0.217 0.000 0.997 309 F HN 0.138 nan 8.300 nan 0.000 0.479 310 L N 0.157 120.966 121.223 -0.689 0.000 2.191 310 L HA -0.124 4.216 4.340 0.001 0.000 0.212 310 L C 2.702 179.177 176.870 -0.660 0.000 1.103 310 L CA 1.077 55.390 54.840 -0.878 0.000 0.769 310 L CB -1.469 40.261 42.059 -0.548 0.000 0.908 310 L HN 0.397 nan 8.230 nan 0.000 0.438 311 G N -0.486 108.057 108.800 -0.429 0.000 2.470 311 G HA2 -0.248 3.713 3.960 0.001 0.000 0.220 311 G HA3 -0.248 3.713 3.960 0.001 0.000 0.220 311 G C 1.548 176.267 174.900 -0.302 0.000 1.121 311 G CA 1.091 46.014 45.100 -0.296 0.000 0.766 311 G HN 0.464 nan 8.290 nan 0.000 0.553 312 T N -1.008 113.309 114.554 -0.395 0.000 3.160 312 T HA 0.222 4.572 4.350 0.001 0.000 0.257 312 T C 1.806 176.299 174.700 -0.344 0.000 1.147 312 T CA 0.104 62.032 62.100 -0.287 0.000 1.064 312 T CB -0.156 68.618 68.868 -0.157 0.000 0.949 312 T HN 0.207 nan 8.240 nan 0.000 0.526 313 L N 0.855 121.762 121.223 -0.526 0.000 2.628 313 L HA 0.224 4.564 4.340 0.001 0.000 0.229 313 L C 0.496 177.185 176.870 -0.301 0.000 1.137 313 L CA -0.165 54.363 54.840 -0.520 0.000 0.909 313 L CB -0.201 41.345 42.059 -0.856 0.000 1.137 313 L HN 0.170 nan 8.230 nan 0.000 0.470 314 T N 1.054 115.474 114.554 -0.223 0.000 2.737 314 T HA 0.384 4.734 4.350 0.001 0.000 0.296 314 T C 0.700 175.346 174.700 -0.091 0.000 0.922 314 T CA -0.200 61.816 62.100 -0.140 0.000 1.079 314 T CB 1.337 70.135 68.868 -0.117 0.000 0.892 314 T HN 0.336 nan 8.240 nan 0.000 0.514 315 G N 2.030 110.789 108.800 -0.068 0.000 2.532 315 G HA2 0.385 4.345 3.960 0.001 0.000 0.291 315 G HA3 0.385 4.345 3.960 0.001 0.000 0.291 315 G C -0.457 174.427 174.900 -0.027 0.000 1.349 315 G CA -0.805 44.273 45.100 -0.037 0.000 1.038 315 G HN 0.675 nan 8.290 nan 0.000 0.518 316 E N 0.961 121.151 120.200 -0.017 0.000 2.328 316 E HA 0.036 4.387 4.350 0.001 0.000 0.265 316 E C -0.055 176.536 176.600 -0.014 0.000 1.057 316 E CA 0.054 56.447 56.400 -0.013 0.000 0.916 316 E CB 0.554 30.249 29.700 -0.009 0.000 0.993 316 E HN 0.214 nan 8.360 nan 0.000 0.446 317 Q N 3.330 123.124 119.800 -0.010 0.000 2.327 317 Q HA 0.220 4.560 4.340 0.001 0.000 0.254 317 Q C -2.071 173.924 176.000 -0.007 0.000 0.952 317 Q CA -1.951 53.847 55.803 -0.008 0.000 0.884 317 Q CB 0.057 28.798 28.738 0.004 0.000 1.224 317 Q HN 0.333 nan 8.270 nan 0.000 0.422 318 P HA 0.070 nan 4.420 nan 0.000 0.271 318 P C -0.746 176.563 177.300 0.015 0.000 1.216 318 P CA -0.312 62.776 63.100 -0.019 0.000 0.776 318 P CB 0.627 32.292 31.700 -0.059 0.000 0.881 319 V N 4.810 124.735 119.914 0.019 0.000 2.334 319 V HA 0.486 4.607 4.120 0.001 0.000 0.281 319 V C -0.739 175.380 176.094 0.042 0.000 1.016 319 V CA -0.606 61.715 62.300 0.035 0.000 0.832 319 V CB -0.148 31.689 31.823 0.024 0.000 0.999 319 V HN 0.344 nan 8.190 nan 0.000 0.439 320 I N 5.742 126.352 120.570 0.067 0.000 2.378 320 I HA 0.440 4.610 4.170 0.001 0.000 0.291 320 I C -0.366 175.752 176.117 0.001 0.000 0.992 320 I CA -0.668 60.671 61.300 0.064 0.000 1.154 320 I CB 1.757 39.856 38.000 0.165 0.000 1.315 320 I HN 0.512 nan 8.210 nan 0.000 0.448 321 D N 4.866 125.241 120.400 -0.041 0.000 2.417 321 D HA -0.020 4.621 4.640 0.001 0.000 0.250 321 D C 0.190 176.376 176.300 -0.189 0.000 1.166 321 D CA 0.284 54.241 54.000 -0.071 0.000 0.881 321 D CB 0.529 41.287 40.800 -0.069 0.000 1.164 321 D HN 0.340 nan 8.370 nan 0.000 0.467 322 H N 4.490 123.413 119.070 -0.245 0.000 2.975 322 H HA 0.090 4.647 4.556 0.001 0.000 0.303 322 H C -2.048 173.059 175.328 -0.367 0.000 1.023 322 H CA -1.179 54.609 56.048 -0.433 0.000 1.473 322 H CB 0.528 30.133 29.762 -0.262 0.000 1.498 322 H HN 0.186 nan 8.280 nan 0.000 0.549 323 P HA 0.032 nan 4.420 nan 0.000 0.271 323 P C -0.271 176.997 177.300 -0.053 0.000 1.218 323 P CA -0.461 62.461 63.100 -0.297 0.000 0.780 323 P CB 1.087 32.560 31.700 -0.378 0.000 0.901 324 I N 3.131 123.672 120.570 -0.048 0.000 2.352 324 I HA 0.190 4.360 4.170 0.001 0.000 0.290 324 I C 0.952 177.043 176.117 -0.043 0.000 1.036 324 I CA -0.759 60.533 61.300 -0.014 0.000 1.336 324 I CB -0.367 37.615 38.000 -0.030 0.000 1.407 324 I HN 0.235 nan 8.210 nan 0.000 0.497 325 L N 7.808 129.027 121.223 -0.007 0.000 2.418 325 L HA 0.340 4.681 4.340 0.001 0.000 0.265 325 L C -1.866 174.947 176.870 -0.094 0.000 1.143 325 L CA -1.695 53.122 54.840 -0.038 0.000 0.809 325 L CB 0.058 42.152 42.059 0.059 0.000 1.124 325 L HN 0.341 nan 8.230 nan 0.000 0.456 326 P HA 0.019 nan 4.420 nan 0.000 0.267 326 P C -0.707 176.567 177.300 -0.043 0.000 1.200 326 P CA -0.233 62.753 63.100 -0.189 0.000 0.772 326 P CB 0.481 31.937 31.700 -0.408 0.000 0.855 327 V N 3.661 123.566 119.914 -0.015 0.000 2.649 327 V HA 0.184 4.304 4.120 0.001 0.000 0.292 327 V C 1.147 177.268 176.094 0.045 0.000 1.055 327 V CA -0.420 61.890 62.300 0.018 0.000 1.023 327 V CB 0.532 32.361 31.823 0.010 0.000 0.992 327 V HN 0.589 nan 8.190 nan 0.000 0.480 328 R N 2.657 123.191 120.500 0.056 0.000 2.679 328 R HA 0.497 4.838 4.340 0.001 0.000 0.269 328 R C 0.068 176.399 176.300 0.051 0.000 1.076 328 R CA -0.132 56.008 56.100 0.067 0.000 1.160 328 R CB 0.738 31.076 30.300 0.065 0.000 1.054 328 R HN 0.802 nan 8.270 nan 0.000 0.507 329 T N -1.941 112.644 114.554 0.053 0.000 2.841 329 T HA 0.383 4.733 4.350 0.001 0.000 0.276 329 T C 1.335 176.055 174.700 0.033 0.000 1.003 329 T CA -0.473 61.651 62.100 0.040 0.000 0.995 329 T CB 1.386 70.278 68.868 0.041 0.000 1.260 329 T HN 0.555 nan 8.240 nan 0.000 0.581 330 G N 0.263 109.079 108.800 0.026 0.000 2.475 330 G HA2 -0.128 3.832 3.960 0.001 0.000 0.220 330 G HA3 -0.128 3.832 3.960 0.001 0.000 0.220 330 G C 1.309 176.221 174.900 0.020 0.000 1.125 330 G CA 1.448 46.560 45.100 0.021 0.000 0.755 330 G HN 1.131 nan 8.290 nan 0.000 0.565 331 T N -2.289 112.278 114.554 0.022 0.000 3.134 331 T HA 0.255 4.606 4.350 0.001 0.000 0.260 331 T C 0.702 175.415 174.700 0.021 0.000 1.027 331 T CA 0.003 62.114 62.100 0.018 0.000 0.913 331 T CB 0.132 69.009 68.868 0.014 0.000 1.046 331 T HN -0.025 nan 8.240 nan 0.000 0.553 332 T N 5.173 119.745 114.554 0.031 0.000 2.867 332 T HA 0.243 4.593 4.350 0.001 0.000 0.297 332 T C -2.363 172.353 174.700 0.026 0.000 0.989 332 T CA -0.534 61.588 62.100 0.037 0.000 1.159 332 T CB 0.411 69.312 68.868 0.055 0.000 0.928 332 T HN 0.228 nan 8.240 nan 0.000 0.538 333 P HA 0.059 nan 4.420 nan 0.000 0.263 333 P C -0.210 177.100 177.300 0.016 0.000 1.175 333 P CA -0.016 63.090 63.100 0.010 0.000 0.761 333 P CB 0.355 32.055 31.700 0.001 0.000 0.794 334 L N 5.309 126.540 121.223 0.013 0.000 2.417 334 L HA 0.308 4.649 4.340 0.001 0.000 0.268 334 L C -1.423 175.456 176.870 0.015 0.000 1.158 334 L CA -1.978 52.871 54.840 0.016 0.000 0.819 334 L CB -0.178 41.889 42.059 0.012 0.000 1.112 334 L HN 0.313 nan 8.230 nan 0.000 0.458 335 P HA 0.045 nan 4.420 nan 0.000 0.268 335 P C -0.574 176.733 177.300 0.011 0.000 1.208 335 P CA -0.230 62.881 63.100 0.018 0.000 0.777 335 P CB 0.414 32.128 31.700 0.024 0.000 0.875 336 T N 3.638 118.197 114.554 0.009 0.000 2.806 336 T HA 0.214 4.564 4.350 0.001 0.000 0.290 336 T C -1.324 173.379 174.700 0.006 0.000 0.966 336 T CA -0.939 61.164 62.100 0.005 0.000 1.060 336 T CB 0.676 69.544 68.868 0.000 0.000 0.927 336 T HN 0.293 nan 8.240 nan 0.000 0.485 337 P HA -0.101 nan 4.420 nan 0.000 0.218 337 P C 0.320 177.623 177.300 0.005 0.000 1.152 337 P CA 1.026 64.129 63.100 0.005 0.000 0.857 337 P CB 0.086 31.788 31.700 0.004 0.000 0.787 338 M N 0.000 119.602 119.600 0.003 0.000 2.572 338 M HA 0.000 4.480 4.480 0.001 0.000 0.227 338 M CA 0.000 55.301 55.300 0.002 0.000 0.988 338 M CB 0.000 32.602 32.600 0.004 0.000 1.302 338 M HN 0.000 nan 8.290 nan 0.000 0.411