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 2h63_1_C DATA FIRST_RESID 7 DATA SEQUENCE RKFGVVVVGV GRAGSVRMRD LRNPHPSSAF LNLIGFVSRR ELGSIDGVQQ DATA SEQUENCE ISLEDALSSQ EVEVAYICSE SSSHEDYIRQ FLNAGKHVLV EYPMTLSLAA DATA SEQUENCE AQELWELAEQ KGKVLHEEHV ELLMEEFAFL KKEVVGKDLL KGSLLFTAGP DATA SEQUENCE LEEERFGFPA FSGISRLTWL VSLFGELSLV SATLEERKXX QYMKMTVCLE DATA SEQUENCE TEKKSPLSWI EEKGPGLKRN RYLSFHFKSG SLENVPNVGV NKNIFLKDQN DATA SEQUENCE IFVQKLLGQF SEKELAAEKK RILHCLGLAE EIQKY 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.193 176.300 -0.179 0.000 0.893 7 R CA 0.000 56.017 56.100 -0.139 0.000 0.921 7 R CB 0.000 30.235 30.300 -0.107 0.000 0.687 8 K N 0.992 121.300 120.400 -0.153 0.000 2.159 8 K HA 0.499 4.843 4.320 0.041 0.000 0.266 8 K C -0.587 175.943 176.600 -0.117 0.000 0.975 8 K CA -0.746 55.487 56.287 -0.089 0.000 0.865 8 K CB 1.188 33.673 32.500 -0.026 0.000 1.087 8 K HN -0.044 nan 8.250 nan 0.000 0.446 9 F N 0.967 120.959 119.950 0.070 0.000 2.495 9 F HA 0.139 4.689 4.527 0.039 0.000 0.365 9 F C 1.496 177.322 175.800 0.043 0.000 1.090 9 F CA 0.109 58.151 58.000 0.071 0.000 1.235 9 F CB 0.601 39.659 39.000 0.097 0.000 1.119 9 F HN 0.546 nan 8.300 nan 0.000 0.562 10 G N 2.865 111.786 108.800 0.201 0.000 2.364 10 G HA2 0.458 4.442 3.960 0.041 0.000 0.267 10 G HA3 0.458 4.442 3.960 0.041 0.000 0.267 10 G C -0.975 173.972 174.900 0.078 0.000 1.233 10 G CA -0.370 44.792 45.100 0.104 0.000 0.885 10 G HN 0.496 nan 8.290 nan 0.000 0.490 11 V N 2.589 122.495 119.914 -0.013 0.000 2.680 11 V HA 0.642 4.786 4.120 0.041 0.000 0.309 11 V C -0.255 175.743 176.094 -0.159 0.000 1.052 11 V CA -0.884 61.330 62.300 -0.143 0.000 0.908 11 V CB 1.770 33.405 31.823 -0.313 0.000 1.001 11 V HN 0.608 nan 8.190 nan 0.000 0.431 12 V N 4.900 124.689 119.914 -0.208 0.000 2.789 12 V HA 0.653 4.798 4.120 0.041 0.000 0.311 12 V C -0.864 175.102 176.094 -0.214 0.000 1.073 12 V CA -0.390 61.812 62.300 -0.165 0.000 0.921 12 V CB 2.459 34.224 31.823 -0.096 0.000 1.009 12 V HN 0.639 nan 8.190 nan 0.000 0.426 13 V N 7.029 126.882 119.914 -0.101 0.000 2.350 13 V HA 0.433 4.577 4.120 0.041 0.000 0.276 13 V C -0.119 175.955 176.094 -0.034 0.000 1.028 13 V CA -0.494 61.773 62.300 -0.057 0.000 0.860 13 V CB 1.450 33.273 31.823 -0.001 0.000 0.990 13 V HN 0.647 nan 8.190 nan 0.000 0.453 14 V N 4.086 123.926 119.914 -0.123 0.000 2.350 14 V HA 0.825 4.969 4.120 0.041 0.000 0.276 14 V C 0.687 176.689 176.094 -0.154 0.000 1.028 14 V CA 0.180 62.376 62.300 -0.174 0.000 0.860 14 V CB 0.752 32.349 31.823 -0.376 0.000 0.990 14 V HN 1.257 nan 8.190 nan 0.000 0.453 15 G N 3.749 112.504 108.800 -0.074 0.000 3.269 15 G HA2 -0.091 3.893 3.960 0.041 0.000 0.668 15 G HA3 -0.091 3.893 3.960 0.041 0.000 0.668 15 G C -0.715 174.149 174.900 -0.060 0.000 1.100 15 G CA -0.526 44.548 45.100 -0.043 0.000 0.940 15 G HN 0.840 nan 8.290 nan 0.000 0.438 16 V N 3.529 123.393 119.914 -0.084 0.000 2.125 16 V HA 0.623 4.767 4.120 0.041 0.000 0.263 16 V C 1.402 177.430 176.094 -0.111 0.000 1.365 16 V CA 0.692 62.898 62.300 -0.156 0.000 1.276 16 V CB 0.070 31.704 31.823 -0.316 0.000 1.350 16 V HN 1.170 nan 8.190 nan 0.000 0.487 17 G N 1.971 110.726 108.800 -0.075 0.000 2.890 17 G HA2 0.397 4.381 3.960 0.041 0.000 0.189 17 G HA3 0.397 4.381 3.960 0.041 0.000 0.189 17 G C 0.710 175.569 174.900 -0.068 0.000 1.342 17 G CA -0.610 44.462 45.100 -0.047 0.000 1.026 17 G HN 0.377 nan 8.290 nan 0.000 0.579 18 R N -0.488 119.986 120.500 -0.043 0.000 2.082 18 R HA -0.069 4.295 4.340 0.041 0.000 0.234 18 R C 2.936 179.142 176.300 -0.157 0.000 1.136 18 R CA 2.019 58.075 56.100 -0.073 0.000 0.935 18 R CB -0.712 29.572 30.300 -0.026 0.000 0.842 18 R HN 0.459 nan 8.270 nan 0.000 0.430 19 A N 0.401 123.136 122.820 -0.142 0.000 1.873 19 A HA -0.151 4.194 4.320 0.041 0.000 0.218 19 A C 2.440 179.870 177.584 -0.258 0.000 1.193 19 A CA 2.018 53.905 52.037 -0.250 0.000 0.629 19 A CB -1.521 17.433 19.000 -0.076 0.000 0.826 19 A HN 0.510 nan 8.150 nan 0.000 0.447 20 G N -1.244 107.469 108.800 -0.146 0.000 2.432 20 G HA2 -0.102 3.882 3.960 0.041 0.000 0.219 20 G HA3 -0.102 3.882 3.960 0.041 0.000 0.219 20 G C 1.812 176.632 174.900 -0.133 0.000 1.135 20 G CA 1.303 46.334 45.100 -0.115 0.000 0.767 20 G HN 0.484 nan 8.290 nan 0.000 0.550 21 S N -0.078 115.529 115.700 -0.154 0.000 2.348 21 S HA -0.131 4.364 4.470 0.041 0.000 0.221 21 S C 2.587 177.101 174.600 -0.142 0.000 1.033 21 S CA 1.287 59.402 58.200 -0.141 0.000 1.010 21 S CB -0.369 62.754 63.200 -0.128 0.000 0.891 21 S HN 0.195 nan 8.310 nan 0.000 0.442 22 V N 2.604 122.382 119.914 -0.226 0.000 2.282 22 V HA -0.228 3.916 4.120 0.041 0.000 0.249 22 V C 2.629 178.628 176.094 -0.158 0.000 1.057 22 V CA 1.673 63.816 62.300 -0.261 0.000 1.032 22 V CB -0.707 30.755 31.823 -0.602 0.000 0.645 22 V HN 0.342 nan 8.190 nan 0.000 0.447 23 R N -0.505 119.907 120.500 -0.146 0.000 2.083 23 R HA -0.088 4.276 4.340 0.041 0.000 0.237 23 R C 2.244 178.587 176.300 0.071 0.000 1.137 23 R CA 1.710 57.833 56.100 0.039 0.000 0.951 23 R CB -0.727 29.657 30.300 0.139 0.000 0.851 23 R HN 0.494 nan 8.270 nan 0.000 0.434 24 M N -0.229 119.377 119.600 0.010 0.000 2.159 24 M HA -0.123 4.381 4.480 0.041 0.000 0.263 24 M C 2.447 178.760 176.300 0.022 0.000 1.063 24 M CA 1.393 56.697 55.300 0.007 0.000 1.110 24 M CB -0.331 32.252 32.600 -0.027 0.000 1.374 24 M HN 0.074 nan 8.290 nan 0.000 0.411 25 R N 0.639 121.145 120.500 0.011 0.000 2.075 25 R HA -0.161 4.204 4.340 0.041 0.000 0.232 25 R C 1.286 177.640 176.300 0.090 0.000 1.126 25 R CA 1.860 57.979 56.100 0.032 0.000 0.963 25 R CB -0.128 30.180 30.300 0.012 0.000 0.858 25 R HN 0.289 nan 8.270 nan 0.000 0.435 26 D N 0.634 121.103 120.400 0.115 0.000 2.144 26 D HA -0.120 4.544 4.640 0.041 0.000 0.200 26 D C 1.976 178.416 176.300 0.234 0.000 0.978 26 D CA 0.872 54.997 54.000 0.209 0.000 0.833 26 D CB -0.108 40.786 40.800 0.156 0.000 0.961 26 D HN 0.262 nan 8.370 nan 0.000 0.470 27 L N 0.102 121.417 121.223 0.152 0.000 2.093 27 L HA -0.058 4.306 4.340 0.041 0.000 0.208 27 L C 2.545 179.463 176.870 0.080 0.000 1.085 27 L CA 0.910 55.821 54.840 0.118 0.000 0.755 27 L CB -0.139 41.951 42.059 0.051 0.000 0.904 27 L HN -0.077 nan 8.230 nan 0.000 0.435 28 R N -0.300 120.234 120.500 0.058 0.000 2.115 28 R HA -0.028 4.337 4.340 0.041 0.000 0.226 28 R C 0.287 176.585 176.300 -0.003 0.000 1.100 28 R CA 0.356 56.471 56.100 0.024 0.000 0.980 28 R CB -0.002 30.309 30.300 0.019 0.000 0.875 28 R HN 0.367 nan 8.270 nan 0.000 0.445 29 N N 1.185 119.883 118.700 -0.002 0.000 2.493 29 N HA 0.155 4.919 4.740 0.041 0.000 0.275 29 N C -2.571 172.764 175.510 -0.291 0.000 1.186 29 N CA -1.786 51.180 53.050 -0.139 0.000 0.978 29 N CB 0.478 38.887 38.487 -0.130 0.000 1.184 29 N HN -0.053 nan 8.380 nan 0.000 0.487 30 P HA 0.284 nan 4.420 nan 0.000 0.281 30 P C -1.144 175.873 177.300 -0.472 0.000 1.286 30 P CA 0.241 63.168 63.100 -0.289 0.000 0.772 30 P CB 0.171 31.773 31.700 -0.163 0.000 0.862 31 H N 2.200 121.308 119.070 0.063 0.000 3.037 31 H HA 0.250 4.819 4.556 0.021 0.000 0.355 31 H C -1.890 173.506 175.328 0.112 0.000 1.263 31 H CA -1.710 54.387 56.048 0.082 0.000 1.129 31 H CB 1.480 31.298 29.762 0.092 0.000 1.861 31 H HN 0.081 nan 8.280 nan 0.000 0.546 32 P HA -0.194 nan 4.420 nan 0.000 0.214 32 P C 1.267 178.784 177.300 0.361 0.000 1.163 32 P CA 1.715 64.975 63.100 0.265 0.000 0.889 32 P CB 0.168 31.990 31.700 0.202 0.000 0.790 33 S N -0.259 115.607 115.700 0.276 0.000 2.380 33 S HA -0.213 4.281 4.470 0.041 0.000 0.229 33 S C 2.088 176.910 174.600 0.369 0.000 1.050 33 S CA 2.129 60.492 58.200 0.271 0.000 1.100 33 S CB -1.332 61.988 63.200 0.201 0.000 0.984 33 S HN 0.202 nan 8.310 nan 0.000 0.434 34 S N 1.462 117.344 115.700 0.304 0.000 2.402 34 S HA 0.039 4.534 4.470 0.041 0.000 0.229 34 S C 2.176 176.884 174.600 0.179 0.000 1.021 34 S CA 0.746 59.090 58.200 0.241 0.000 0.974 34 S CB -0.499 62.829 63.200 0.213 0.000 0.800 34 S HN 0.620 nan 8.310 nan 0.000 0.484 35 A N 0.522 123.428 122.820 0.143 0.000 2.084 35 A HA -0.086 4.258 4.320 0.041 0.000 0.221 35 A C 1.537 178.983 177.584 -0.230 0.000 1.161 35 A CA 1.315 53.304 52.037 -0.081 0.000 0.653 35 A CB -0.721 18.160 19.000 -0.199 0.000 0.802 35 A HN 0.544 nan 8.150 nan 0.000 0.457 36 F N -1.080 118.929 119.950 0.100 0.000 2.749 36 F HA 0.361 4.910 4.527 0.037 0.000 0.300 36 F C 0.608 176.532 175.800 0.208 0.000 1.103 36 F CA -0.039 58.045 58.000 0.140 0.000 1.342 36 F CB 0.128 39.227 39.000 0.166 0.000 1.098 36 F HN -0.012 nan 8.300 nan 0.000 0.586 37 L N -0.523 120.875 121.223 0.292 0.000 2.304 37 L HA 0.472 4.836 4.340 0.041 0.000 0.268 37 L C -0.678 176.259 176.870 0.112 0.000 1.010 37 L CA -1.077 53.902 54.840 0.231 0.000 0.813 37 L CB 1.563 43.742 42.059 0.199 0.000 1.315 37 L HN -0.179 nan 8.230 nan 0.000 0.445 38 N N 1.195 119.943 118.700 0.079 0.000 2.549 38 N HA 0.295 5.059 4.740 0.041 0.000 0.290 38 N C -1.666 173.845 175.510 0.001 0.000 1.122 38 N CA -0.498 52.570 53.050 0.030 0.000 0.885 38 N CB 1.233 39.734 38.487 0.024 0.000 1.455 38 N HN 0.387 nan 8.380 nan 0.000 0.521 39 L N 5.437 126.650 121.223 -0.015 0.000 2.325 39 L HA 0.445 4.809 4.340 0.041 0.000 0.284 39 L C 0.497 177.354 176.870 -0.022 0.000 1.089 39 L CA 0.360 55.176 54.840 -0.040 0.000 0.836 39 L CB -0.077 41.963 42.059 -0.032 0.000 1.184 39 L HN 0.749 nan 8.230 nan 0.000 0.444 40 I N 3.623 124.175 120.570 -0.030 0.000 2.585 40 I HA 0.239 4.434 4.170 0.041 0.000 0.254 40 I C 1.151 177.242 176.117 -0.042 0.000 1.129 40 I CA 0.762 62.046 61.300 -0.027 0.000 1.455 40 I CB 0.021 38.008 38.000 -0.021 0.000 1.111 40 I HN 0.766 nan 8.210 nan 0.000 0.433 41 G N 0.377 109.148 108.800 -0.047 0.000 2.340 41 G HA2 0.390 4.375 3.960 0.041 0.000 0.299 41 G HA3 0.390 4.375 3.960 0.041 0.000 0.299 41 G C -1.662 173.225 174.900 -0.023 0.000 1.291 41 G CA -0.595 44.448 45.100 -0.095 0.000 0.841 41 G HN 0.068 nan 8.290 nan 0.000 0.500 42 F N -1.390 118.539 119.950 -0.035 0.000 2.640 42 F HA 0.899 5.451 4.527 0.041 0.000 0.324 42 F C -0.815 174.973 175.800 -0.020 0.000 1.077 42 F CA -1.547 56.427 58.000 -0.043 0.000 0.965 42 F CB 1.974 40.947 39.000 -0.044 0.000 1.351 42 F HN 0.408 nan 8.300 nan 0.000 0.487 43 V N 1.423 121.491 119.914 0.256 0.000 2.588 43 V HA 0.683 4.827 4.120 0.041 0.000 0.304 43 V C -0.767 175.470 176.094 0.238 0.000 1.042 43 V CA -0.461 61.944 62.300 0.175 0.000 0.877 43 V CB 1.328 33.214 31.823 0.106 0.000 0.996 43 V HN 0.987 nan 8.190 nan 0.000 0.425 44 S N 3.084 118.929 115.700 0.242 0.000 2.541 44 S HA 0.594 5.088 4.470 0.041 0.000 0.280 44 S C 0.510 175.197 174.600 0.144 0.000 1.112 44 S CA -0.709 57.603 58.200 0.186 0.000 0.925 44 S CB 1.952 65.285 63.200 0.222 0.000 1.067 44 S HN 0.641 nan 8.310 nan 0.000 0.479 45 R N 1.612 122.186 120.500 0.123 0.000 2.193 45 R HA 0.156 4.520 4.340 0.041 0.000 0.229 45 R C 0.539 176.888 176.300 0.081 0.000 1.110 45 R CA 1.211 57.372 56.100 0.103 0.000 0.988 45 R CB -0.191 30.166 30.300 0.094 0.000 0.871 45 R HN 0.528 nan 8.270 nan 0.000 0.458 46 R N -0.678 119.871 120.500 0.082 0.000 2.674 46 R HA 0.269 4.633 4.340 0.041 0.000 0.266 46 R C -0.479 175.877 176.300 0.093 0.000 1.016 46 R CA -0.551 55.590 56.100 0.070 0.000 1.062 46 R CB 1.262 31.592 30.300 0.051 0.000 1.142 46 R HN -0.211 nan 8.270 nan 0.000 0.517 47 E N 1.404 121.649 120.200 0.076 0.000 1.986 47 E HA 0.155 4.529 4.350 0.041 0.000 0.264 47 E C 0.828 177.485 176.600 0.095 0.000 1.023 47 E CA 0.045 56.496 56.400 0.084 0.000 0.834 47 E CB 0.660 30.393 29.700 0.055 0.000 1.111 47 E HN 0.579 nan 8.360 nan 0.000 0.417 48 L N 0.946 122.262 121.223 0.156 0.000 2.354 48 L HA 0.542 4.906 4.340 0.041 0.000 0.212 48 L C 2.135 179.105 176.870 0.167 0.000 1.091 48 L CA 1.629 56.556 54.840 0.145 0.000 0.828 48 L CB -1.474 40.655 42.059 0.117 0.000 0.973 48 L HN 0.815 nan 8.230 nan 0.000 0.461 49 G N -1.066 107.853 108.800 0.198 0.000 5.219 49 G HA2 -0.160 3.824 3.960 0.041 0.000 0.267 49 G HA3 -0.160 3.824 3.960 0.041 0.000 0.267 49 G C 0.369 175.380 174.900 0.185 0.000 1.495 49 G CA 0.499 45.679 45.100 0.133 0.000 0.988 49 G HN 1.530 nan 8.290 nan 0.000 0.707 50 S N -0.854 114.984 115.700 0.230 0.000 2.605 50 S HA 0.659 5.153 4.470 0.041 0.000 0.279 50 S C 0.986 175.698 174.600 0.186 0.000 1.166 50 S CA 0.276 58.623 58.200 0.245 0.000 0.975 50 S CB 1.229 64.498 63.200 0.115 0.000 1.111 50 S HN 1.759 nan 8.310 nan 0.000 0.465 51 I N 1.207 121.901 120.570 0.207 0.000 2.201 51 I HA 0.293 4.488 4.170 0.041 0.000 0.233 51 I C 1.007 177.142 176.117 0.031 0.000 1.067 51 I CA 1.369 62.680 61.300 0.019 0.000 1.354 51 I CB -0.351 37.563 38.000 -0.143 0.000 1.108 51 I HN 0.708 nan 8.210 nan 0.000 0.411 52 D N -0.681 119.748 120.400 0.048 0.000 2.886 52 D HA 0.425 5.089 4.640 0.041 0.000 0.355 52 D C 1.127 177.450 176.300 0.039 0.000 1.274 52 D CA 0.546 54.564 54.000 0.030 0.000 0.836 52 D CB 0.045 40.853 40.800 0.013 0.000 1.109 52 D HN 0.887 nan 8.370 nan 0.000 0.488 53 G N 0.273 109.102 108.800 0.048 0.000 2.184 53 G HA2 -0.299 3.686 3.960 0.041 0.000 0.264 53 G HA3 -0.299 3.686 3.960 0.041 0.000 0.264 53 G C 0.597 175.529 174.900 0.053 0.000 0.975 53 G CA 0.411 45.536 45.100 0.041 0.000 0.642 53 G HN 0.385 nan 8.290 nan 0.000 0.536 54 V N 1.058 121.027 119.914 0.093 0.000 2.583 54 V HA 0.675 4.819 4.120 0.041 0.000 0.287 54 V C 0.844 177.018 176.094 0.134 0.000 1.051 54 V CA 0.612 62.984 62.300 0.120 0.000 1.010 54 V CB 1.107 33.048 31.823 0.198 0.000 0.988 54 V HN 0.962 nan 8.190 nan 0.000 0.478 55 Q N 3.075 122.861 119.800 -0.025 0.000 2.235 55 Q HA 0.461 4.825 4.340 0.041 0.000 0.250 55 Q C -0.067 175.554 176.000 -0.632 0.000 0.909 55 Q CA -0.700 55.002 55.803 -0.169 0.000 0.910 55 Q CB 0.774 29.434 28.738 -0.130 0.000 1.223 55 Q HN 0.832 nan 8.270 nan 0.000 0.432 56 Q N 0.886 120.189 119.800 -0.828 0.000 2.337 56 Q HA 0.540 4.904 4.340 0.041 0.000 0.270 56 Q C -0.323 175.343 176.000 -0.556 0.000 1.002 56 Q CA 0.089 55.161 55.803 -1.219 0.000 0.888 56 Q CB 0.403 28.844 28.738 -0.495 0.000 1.222 56 Q HN 0.848 nan 8.270 nan 0.000 0.400 57 I N 0.675 120.971 120.570 -0.456 0.000 2.802 57 I HA 0.516 4.711 4.170 0.041 0.000 0.298 57 I C -0.806 175.251 176.117 -0.100 0.000 1.176 57 I CA -0.870 60.307 61.300 -0.205 0.000 1.025 57 I CB 2.282 40.187 38.000 -0.159 0.000 1.243 57 I HN 0.756 nan 8.210 nan 0.000 0.424 58 S N 5.832 121.504 115.700 -0.047 0.000 2.576 58 S HA 0.198 4.693 4.470 0.041 0.000 0.276 58 S C 1.089 175.706 174.600 0.027 0.000 1.339 58 S CA -0.681 57.517 58.200 -0.004 0.000 1.039 58 S CB 1.501 64.697 63.200 -0.005 0.000 0.902 58 S HN 0.878 nan 8.310 nan 0.000 0.516 59 L N 1.403 122.659 121.223 0.054 0.000 2.021 59 L HA -0.220 4.144 4.340 0.041 0.000 0.215 59 L C 3.190 180.058 176.870 -0.004 0.000 1.074 59 L CA 2.623 57.499 54.840 0.060 0.000 0.760 59 L CB -1.356 40.753 42.059 0.082 0.000 0.889 59 L HN 1.052 nan 8.230 nan 0.000 0.433 60 E N -0.087 120.108 120.200 -0.008 0.000 2.033 60 E HA -0.341 4.033 4.350 0.041 0.000 0.199 60 E C 1.797 178.388 176.600 -0.015 0.000 1.011 60 E CA 2.251 58.637 56.400 -0.023 0.000 0.815 60 E CB -1.866 27.825 29.700 -0.015 0.000 0.755 60 E HN 0.757 nan 8.360 nan 0.000 0.451 61 D N -0.208 120.190 120.400 -0.003 0.000 2.269 61 D HA 0.334 4.998 4.640 0.041 0.000 0.208 61 D C 2.278 178.592 176.300 0.024 0.000 0.963 61 D CA 2.033 56.034 54.000 0.002 0.000 0.864 61 D CB -0.476 40.319 40.800 -0.008 0.000 0.936 61 D HN 0.731 nan 8.370 nan 0.000 0.505 62 A N 0.058 122.908 122.820 0.050 0.000 1.897 62 A HA 0.189 4.534 4.320 0.041 0.000 0.215 62 A C 2.342 180.026 177.584 0.166 0.000 1.181 62 A CA 1.118 53.234 52.037 0.132 0.000 0.620 62 A CB -0.328 18.809 19.000 0.229 0.000 0.821 62 A HN 0.473 nan 8.150 nan 0.000 0.443 63 L N -0.422 120.823 121.223 0.037 0.000 2.109 63 L HA -0.112 4.252 4.340 0.041 0.000 0.207 63 L C 2.793 179.671 176.870 0.013 0.000 1.086 63 L CA 1.264 56.083 54.840 -0.035 0.000 0.760 63 L CB -0.394 41.555 42.059 -0.184 0.000 0.910 63 L HN 0.284 nan 8.230 nan 0.000 0.437 64 S N -0.895 114.809 115.700 0.007 0.000 2.370 64 S HA -0.151 4.343 4.470 0.041 0.000 0.226 64 S C 1.231 175.847 174.600 0.026 0.000 1.033 64 S CA 0.813 59.019 58.200 0.010 0.000 1.011 64 S CB -0.260 62.941 63.200 0.003 0.000 0.852 64 S HN 0.366 nan 8.310 nan 0.000 0.457 65 S N 1.222 116.946 115.700 0.040 0.000 2.498 65 S HA 0.319 4.813 4.470 0.041 0.000 0.281 65 S C 1.342 175.970 174.600 0.046 0.000 1.265 65 S CA 0.268 58.491 58.200 0.037 0.000 1.071 65 S CB 0.964 64.187 63.200 0.038 0.000 0.894 65 S HN 0.494 nan 8.310 nan 0.000 0.491 66 Q N 3.486 123.306 119.800 0.033 0.000 2.170 66 Q HA -0.071 4.294 4.340 0.041 0.000 0.203 66 Q C 2.227 178.251 176.000 0.040 0.000 0.976 66 Q CA 2.174 57.998 55.803 0.035 0.000 0.858 66 Q CB -1.834 26.918 28.738 0.023 0.000 0.907 66 Q HN 1.087 nan 8.270 nan 0.000 0.433 67 E N -0.382 119.838 120.200 0.032 0.000 2.153 67 E HA 0.150 4.524 4.350 0.041 0.000 0.194 67 E C 1.159 177.789 176.600 0.050 0.000 0.988 67 E CA 1.059 57.477 56.400 0.030 0.000 0.811 67 E CB -0.343 29.366 29.700 0.015 0.000 0.746 67 E HN 0.570 nan 8.360 nan 0.000 0.466 68 V N 0.960 120.910 119.914 0.061 0.000 2.385 68 V HA 0.549 4.693 4.120 0.041 0.000 0.269 68 V C 1.204 177.364 176.094 0.110 0.000 1.043 68 V CA 0.663 63.008 62.300 0.076 0.000 0.906 68 V CB 0.605 32.474 31.823 0.076 0.000 0.995 68 V HN 0.612 nan 8.190 nan 0.000 0.467 69 E N 4.062 124.348 120.200 0.144 0.000 2.490 69 E HA 0.444 4.819 4.350 0.041 0.000 0.209 69 E C 0.142 176.878 176.600 0.226 0.000 0.971 69 E CA 0.337 56.861 56.400 0.206 0.000 0.988 69 E CB 1.232 31.128 29.700 0.326 0.000 1.029 69 E HN 0.457 nan 8.360 nan 0.000 0.496 70 V N 0.340 120.347 119.914 0.155 0.000 2.686 70 V HA 0.774 4.919 4.120 0.041 0.000 0.306 70 V C -1.015 175.040 176.094 -0.065 0.000 1.065 70 V CA -0.685 61.699 62.300 0.140 0.000 0.894 70 V CB 1.628 33.573 31.823 0.202 0.000 1.004 70 V HN 0.585 nan 8.190 nan 0.000 0.424 71 A N 4.330 127.055 122.820 -0.158 0.000 2.318 71 A HA 0.829 5.173 4.320 0.041 0.000 0.317 71 A C -1.490 175.992 177.584 -0.171 0.000 1.159 71 A CA -0.405 51.361 52.037 -0.451 0.000 0.799 71 A CB 0.765 19.065 19.000 -1.167 0.000 1.194 71 A HN 0.642 nan 8.150 nan 0.000 0.479 72 Y N 3.090 123.164 120.300 -0.376 0.000 2.367 72 Y HA 0.351 4.923 4.550 0.038 0.000 0.342 72 Y C 0.096 175.800 175.900 -0.327 0.000 0.979 72 Y CA -1.514 56.389 58.100 -0.329 0.000 1.161 72 Y CB 0.924 39.239 38.460 -0.243 0.000 1.155 72 Y HN 0.391 nan 8.280 nan 0.000 0.503 73 I N 3.954 124.405 120.570 -0.199 0.000 2.297 73 I HA 0.146 4.340 4.170 0.041 0.000 0.291 73 I C 0.201 176.171 176.117 -0.244 0.000 1.033 73 I CA -0.386 60.770 61.300 -0.240 0.000 1.253 73 I CB 0.537 38.401 38.000 -0.226 0.000 1.396 73 I HN 0.632 nan 8.210 nan 0.000 0.476 74 C N 4.139 123.346 119.300 -0.155 0.000 2.849 74 C HA 0.202 4.686 4.460 0.041 0.000 0.271 74 C C 1.331 176.317 174.990 -0.007 0.000 1.519 74 C CA -0.390 58.576 59.018 -0.086 0.000 1.783 74 C CB -1.169 26.532 27.740 -0.065 0.000 2.869 74 C HN 0.825 nan 8.230 nan 0.000 0.527 75 S N 0.461 116.193 115.700 0.052 0.000 2.686 75 S HA 0.523 5.017 4.470 0.041 0.000 0.270 75 S C -0.422 174.252 174.600 0.123 0.000 1.194 75 S CA -0.534 57.734 58.200 0.114 0.000 0.990 75 S CB 0.461 63.792 63.200 0.219 0.000 1.029 75 S HN 0.463 nan 8.310 nan 0.000 0.560 76 E N 0.985 121.125 120.200 -0.100 0.000 2.467 76 E HA 0.137 4.511 4.350 0.041 0.000 0.264 76 E C 0.913 177.208 176.600 -0.509 0.000 1.020 76 E CA 0.262 56.383 56.400 -0.466 0.000 0.945 76 E CB -0.099 29.246 29.700 -0.592 0.000 0.942 76 E HN 0.506 nan 8.360 nan 0.000 0.449 77 S N 1.739 116.972 115.700 -0.777 0.000 2.387 77 S HA -0.278 4.216 4.470 0.041 0.000 0.230 77 S C 1.834 176.066 174.600 -0.613 0.000 1.035 77 S CA 1.478 59.053 58.200 -1.041 0.000 1.014 77 S CB -0.559 62.363 63.200 -0.464 0.000 0.836 77 S HN 0.690 nan 8.310 nan 0.000 0.466 78 S N 2.173 117.654 115.700 -0.365 0.000 2.400 78 S HA -0.126 4.368 4.470 0.041 0.000 0.232 78 S C 1.763 176.281 174.600 -0.136 0.000 1.025 78 S CA 1.313 59.389 58.200 -0.207 0.000 0.993 78 S CB -0.622 62.481 63.200 -0.162 0.000 0.808 78 S HN 0.672 nan 8.310 nan 0.000 0.478 79 S N -0.118 115.527 115.700 -0.092 0.000 2.540 79 S HA 0.245 4.739 4.470 0.041 0.000 0.218 79 S C 1.247 175.933 174.600 0.143 0.000 0.977 79 S CA -0.375 57.806 58.200 -0.031 0.000 0.918 79 S CB -0.784 62.394 63.200 -0.036 0.000 0.806 79 S HN 0.700 nan 8.310 nan 0.000 0.496 80 H N 1.855 120.956 119.070 0.052 0.000 2.267 80 H HA -0.129 4.451 4.556 0.040 0.000 0.297 80 H C 2.310 177.693 175.328 0.092 0.000 1.080 80 H CA 1.699 57.811 56.048 0.106 0.000 1.278 80 H CB -0.110 29.683 29.762 0.052 0.000 1.365 80 H HN 0.576 nan 8.280 nan 0.000 0.489 81 E N 1.002 121.307 120.200 0.175 0.000 2.097 81 E HA -0.263 4.111 4.350 0.041 0.000 0.196 81 E C 1.842 178.475 176.600 0.055 0.000 1.000 81 E CA 1.782 58.238 56.400 0.094 0.000 0.804 81 E CB -0.068 29.661 29.700 0.048 0.000 0.740 81 E HN 0.411 nan 8.360 nan 0.000 0.454 82 D N -0.948 119.449 120.400 -0.005 0.000 2.087 82 D HA -0.221 4.443 4.640 0.041 0.000 0.192 82 D C 1.799 178.088 176.300 -0.019 0.000 0.993 82 D CA 1.688 55.637 54.000 -0.085 0.000 0.828 82 D CB -0.277 40.381 40.800 -0.237 0.000 0.968 82 D HN 0.262 nan 8.370 nan 0.000 0.448 83 Y N 0.402 120.756 120.300 0.090 0.000 2.181 83 Y HA -0.039 4.536 4.550 0.042 0.000 0.288 83 Y C 2.392 178.420 175.900 0.213 0.000 1.146 83 Y CA 0.764 58.959 58.100 0.158 0.000 1.164 83 Y CB -0.541 38.054 38.460 0.225 0.000 0.982 83 Y HN 0.104 nan 8.280 nan 0.000 0.515 84 I N -0.318 120.433 120.570 0.302 0.000 2.151 84 I HA -0.386 3.808 4.170 0.041 0.000 0.243 84 I C 2.726 178.940 176.117 0.162 0.000 1.080 84 I CA 1.712 63.131 61.300 0.198 0.000 1.339 84 I CB -0.409 37.648 38.000 0.096 0.000 1.039 84 I HN 0.120 nan 8.210 nan 0.000 0.409 85 R N 0.703 121.269 120.500 0.109 0.000 2.073 85 R HA -0.218 4.146 4.340 0.041 0.000 0.234 85 R C 2.333 178.663 176.300 0.051 0.000 1.134 85 R CA 1.725 57.863 56.100 0.063 0.000 0.952 85 R CB -0.156 30.164 30.300 0.033 0.000 0.850 85 R HN 0.453 nan 8.270 nan 0.000 0.433 86 Q N -0.798 119.021 119.800 0.031 0.000 2.050 86 Q HA -0.168 4.196 4.340 0.041 0.000 0.202 86 Q C 1.991 177.939 176.000 -0.088 0.000 0.980 86 Q CA 1.780 57.538 55.803 -0.075 0.000 0.840 86 Q CB -0.108 28.525 28.738 -0.175 0.000 0.898 86 Q HN 0.313 nan 8.270 nan 0.000 0.424 87 F N 0.462 120.451 119.950 0.064 0.000 2.206 87 F HA -0.130 4.422 4.527 0.043 0.000 0.298 87 F C 2.042 177.855 175.800 0.023 0.000 1.090 87 F CA 0.846 58.873 58.000 0.045 0.000 1.323 87 F CB -0.226 38.803 39.000 0.049 0.000 1.028 87 F HN 0.010 nan 8.300 nan 0.000 0.492 88 L N -0.402 120.933 121.223 0.186 0.000 2.046 88 L HA -0.255 4.110 4.340 0.041 0.000 0.208 88 L C 2.135 179.040 176.870 0.058 0.000 1.077 88 L CA 1.224 56.121 54.840 0.095 0.000 0.747 88 L CB -0.717 41.381 42.059 0.065 0.000 0.896 88 L HN 0.090 nan 8.230 nan 0.000 0.432 89 N N 0.199 118.924 118.700 0.042 0.000 2.166 89 N HA -0.144 4.620 4.740 0.041 0.000 0.186 89 N C 1.673 177.190 175.510 0.012 0.000 1.019 89 N CA 1.443 54.503 53.050 0.016 0.000 0.856 89 N CB -0.240 38.245 38.487 -0.003 0.000 0.993 89 N HN 0.301 nan 8.380 nan 0.000 0.426 90 A N -0.744 122.085 122.820 0.014 0.000 2.206 90 A HA 0.359 4.703 4.320 0.041 0.000 0.211 90 A C 1.389 178.999 177.584 0.043 0.000 1.158 90 A CA 0.978 53.024 52.037 0.016 0.000 0.761 90 A CB -0.425 18.571 19.000 -0.006 0.000 0.801 90 A HN 0.359 nan 8.150 nan 0.000 0.473 91 G N -1.285 107.540 108.800 0.042 0.000 2.134 91 G HA2 -0.179 3.805 3.960 0.041 0.000 0.209 91 G HA3 -0.179 3.805 3.960 0.041 0.000 0.209 91 G C -0.072 174.821 174.900 -0.013 0.000 0.993 91 G CA 0.274 45.381 45.100 0.011 0.000 0.669 91 G HN 0.508 nan 8.290 nan 0.000 0.519 92 K N 0.900 121.328 120.400 0.046 0.000 2.123 92 K HA 0.650 4.995 4.320 0.041 0.000 0.259 92 K C 0.499 177.093 176.600 -0.010 0.000 0.960 92 K CA -0.824 55.490 56.287 0.044 0.000 0.872 92 K CB 0.708 33.321 32.500 0.189 0.000 1.079 92 K HN 0.325 nan 8.250 nan 0.000 0.440 93 H N 0.322 119.462 119.070 0.116 0.000 2.690 93 H HA 0.219 4.800 4.556 0.041 0.000 0.365 93 H C -0.427 174.986 175.328 0.142 0.000 1.142 93 H CA -0.011 56.116 56.048 0.130 0.000 1.417 93 H CB 0.788 30.625 29.762 0.125 0.000 1.446 93 H HN 0.095 nan 8.280 nan 0.000 0.599 94 V N 4.007 124.083 119.914 0.271 0.000 2.577 94 V HA 0.185 4.330 4.120 0.041 0.000 0.303 94 V C -0.176 175.914 176.094 -0.006 0.000 1.042 94 V CA -0.741 61.609 62.300 0.082 0.000 0.872 94 V CB 2.361 34.199 31.823 0.026 0.000 0.998 94 V HN 0.478 nan 8.190 nan 0.000 0.423 95 L N 5.530 126.589 121.223 -0.273 0.000 2.307 95 L HA 0.917 5.282 4.340 0.041 0.000 0.284 95 L C -0.939 175.735 176.870 -0.327 0.000 1.023 95 L CA -0.347 54.208 54.840 -0.476 0.000 0.810 95 L CB 1.727 43.111 42.059 -1.124 0.000 1.231 95 L HN 0.546 nan 8.230 nan 0.000 0.423 96 V N 4.440 124.195 119.914 -0.267 0.000 2.789 96 V HA 0.521 4.666 4.120 0.041 0.000 0.311 96 V C -0.661 175.266 176.094 -0.277 0.000 1.073 96 V CA -0.573 61.544 62.300 -0.304 0.000 0.921 96 V CB 2.227 33.881 31.823 -0.280 0.000 1.009 96 V HN 0.843 nan 8.190 nan 0.000 0.426 97 E N 3.832 123.847 120.200 -0.308 0.000 2.373 97 E HA 0.216 4.591 4.350 0.041 0.000 0.263 97 E C -0.849 175.709 176.600 -0.071 0.000 1.073 97 E CA -0.068 56.219 56.400 -0.188 0.000 0.894 97 E CB 0.734 30.359 29.700 -0.125 0.000 1.008 97 E HN 0.717 nan 8.360 nan 0.000 0.420 98 Y N -0.174 120.068 120.300 -0.098 0.000 2.379 98 Y HA 0.342 4.916 4.550 0.039 0.000 0.337 98 Y C -2.182 173.798 175.900 0.134 0.000 1.238 98 Y CA -2.549 55.520 58.100 -0.053 0.000 1.405 98 Y CB -0.544 37.760 38.460 -0.260 0.000 1.310 98 Y HN 0.203 nan 8.280 nan 0.000 0.569 99 P HA 0.078 nan 4.420 nan 0.000 0.279 99 P C 0.364 177.887 177.300 0.372 0.000 1.239 99 P CA -0.429 62.903 63.100 0.387 0.000 0.789 99 P CB 1.418 33.370 31.700 0.420 0.000 0.933 100 M N 1.517 121.298 119.600 0.302 0.000 2.213 100 M HA -0.012 4.492 4.480 0.041 0.000 0.263 100 M C 0.228 176.692 176.300 0.274 0.000 1.062 100 M CA 1.488 56.941 55.300 0.255 0.000 1.105 100 M CB -0.892 31.801 32.600 0.156 0.000 1.385 100 M HN 0.362 nan 8.290 nan 0.000 0.417 101 T N -2.370 112.327 114.554 0.238 0.000 2.816 101 T HA 0.520 4.895 4.350 0.041 0.000 0.299 101 T C -0.053 174.698 174.700 0.085 0.000 1.230 101 T CA -1.019 61.169 62.100 0.146 0.000 1.007 101 T CB 1.452 70.403 68.868 0.137 0.000 1.289 101 T HN 0.257 nan 8.240 nan 0.000 0.508 102 L N 1.559 122.723 121.223 -0.098 0.000 2.872 102 L HA 0.432 4.797 4.340 0.041 0.000 0.245 102 L C 0.515 177.154 176.870 -0.386 0.000 1.211 102 L CA -0.319 54.240 54.840 -0.468 0.000 1.013 102 L CB -0.286 41.480 42.059 -0.488 0.000 1.326 102 L HN 0.943 nan 8.230 nan 0.000 0.525 103 S N -1.888 113.794 115.700 -0.030 0.000 2.537 103 S HA 0.258 4.752 4.470 0.041 0.000 0.271 103 S C 0.074 174.772 174.600 0.163 0.000 1.148 103 S CA -0.748 57.498 58.200 0.076 0.000 0.868 103 S CB 2.100 65.309 63.200 0.016 0.000 1.115 103 S HN -0.009 nan 8.310 nan 0.000 0.461 104 L N 3.034 124.363 121.223 0.178 0.000 1.989 104 L HA 0.135 4.499 4.340 0.041 0.000 0.211 104 L C 2.741 179.687 176.870 0.126 0.000 1.071 104 L CA 2.895 57.826 54.840 0.153 0.000 0.749 104 L CB -1.365 40.763 42.059 0.115 0.000 0.890 104 L HN 1.038 nan 8.230 nan 0.000 0.431 105 A N -0.425 122.453 122.820 0.096 0.000 1.892 105 A HA -0.230 4.114 4.320 0.041 0.000 0.218 105 A C 2.467 180.109 177.584 0.096 0.000 1.188 105 A CA 2.420 54.506 52.037 0.082 0.000 0.631 105 A CB -1.374 17.661 19.000 0.058 0.000 0.822 105 A HN 0.636 nan 8.150 nan 0.000 0.447 106 A N -0.292 122.585 122.820 0.093 0.000 1.883 106 A HA 0.114 4.459 4.320 0.041 0.000 0.217 106 A C 2.552 180.222 177.584 0.143 0.000 1.186 106 A CA 2.398 54.492 52.037 0.096 0.000 0.624 106 A CB -1.150 17.895 19.000 0.074 0.000 0.822 106 A HN 1.185 nan 8.150 nan 0.000 0.444 107 A N -0.848 122.086 122.820 0.190 0.000 1.883 107 A HA -0.254 4.090 4.320 0.041 0.000 0.217 107 A C 2.130 179.943 177.584 0.383 0.000 1.186 107 A CA 1.881 54.100 52.037 0.302 0.000 0.624 107 A CB -0.656 18.550 19.000 0.343 0.000 0.822 107 A HN 0.648 nan 8.150 nan 0.000 0.444 108 Q N -0.940 119.011 119.800 0.253 0.000 2.096 108 Q HA -0.216 4.149 4.340 0.041 0.000 0.204 108 Q C 2.210 178.340 176.000 0.217 0.000 0.982 108 Q CA 1.689 57.620 55.803 0.213 0.000 0.850 108 Q CB -0.178 28.629 28.738 0.116 0.000 0.901 108 Q HN 0.835 nan 8.270 nan 0.000 0.422 109 E N 0.605 120.903 120.200 0.163 0.000 2.051 109 E HA -0.203 4.171 4.350 0.041 0.000 0.192 109 E C 1.938 178.621 176.600 0.138 0.000 0.991 109 E CA 0.889 57.365 56.400 0.127 0.000 0.799 109 E CB -0.025 29.729 29.700 0.090 0.000 0.748 109 E HN 0.357 nan 8.360 nan 0.000 0.449 110 L N -0.651 120.656 121.223 0.141 0.000 2.093 110 L HA -0.146 4.218 4.340 0.041 0.000 0.208 110 L C 2.359 179.269 176.870 0.067 0.000 1.085 110 L CA 0.980 55.866 54.840 0.077 0.000 0.755 110 L CB -0.505 41.571 42.059 0.029 0.000 0.904 110 L HN 0.281 nan 8.230 nan 0.000 0.435 111 W N 0.783 122.126 121.300 0.071 0.000 2.355 111 W HA -0.230 4.454 4.660 0.040 0.000 0.309 111 W C 3.035 179.592 176.519 0.063 0.000 1.206 111 W CA 1.871 59.259 57.345 0.071 0.000 1.284 111 W CB -0.655 28.843 29.460 0.064 0.000 1.145 111 W HN 0.202 nan 8.180 nan 0.000 0.502 112 E N 0.214 120.589 120.200 0.292 0.000 2.160 112 E HA -0.209 4.166 4.350 0.041 0.000 0.195 112 E C 1.689 178.366 176.600 0.128 0.000 0.991 112 E CA 1.694 58.202 56.400 0.180 0.000 0.810 112 E CB -0.931 28.850 29.700 0.135 0.000 0.742 112 E HN 0.312 nan 8.360 nan 0.000 0.466 113 L N 0.216 121.505 121.223 0.109 0.000 2.027 113 L HA 0.199 4.564 4.340 0.041 0.000 0.206 113 L C 2.846 179.755 176.870 0.066 0.000 1.074 113 L CA 2.160 57.044 54.840 0.073 0.000 0.745 113 L CB -0.786 41.307 42.059 0.057 0.000 0.898 113 L HN 0.344 nan 8.230 nan 0.000 0.433 114 A N -0.644 122.212 122.820 0.059 0.000 1.873 114 A HA -0.327 4.018 4.320 0.041 0.000 0.218 114 A C 2.301 179.936 177.584 0.085 0.000 1.193 114 A CA 2.072 54.139 52.037 0.050 0.000 0.629 114 A CB -0.929 18.069 19.000 -0.004 0.000 0.826 114 A HN 0.625 nan 8.150 nan 0.000 0.447 115 E N -0.499 119.776 120.200 0.125 0.000 2.049 115 E HA -0.316 4.058 4.350 0.041 0.000 0.198 115 E C 2.200 178.856 176.600 0.092 0.000 1.007 115 E CA 1.832 58.309 56.400 0.129 0.000 0.809 115 E CB -0.221 29.571 29.700 0.154 0.000 0.749 115 E HN 0.773 nan 8.360 nan 0.000 0.450 116 Q N -0.453 119.395 119.800 0.080 0.000 2.046 116 Q HA -0.146 4.219 4.340 0.041 0.000 0.200 116 Q C 2.431 178.461 176.000 0.050 0.000 0.975 116 Q CA 2.120 57.960 55.803 0.061 0.000 0.836 116 Q CB -0.150 28.622 28.738 0.055 0.000 0.896 116 Q HN 0.259 nan 8.270 nan 0.000 0.428 117 K N 0.210 120.638 120.400 0.046 0.000 2.504 117 K HA 0.077 4.422 4.320 0.041 0.000 0.195 117 K C 1.221 177.838 176.600 0.029 0.000 1.036 117 K CA 0.940 57.246 56.287 0.031 0.000 0.984 117 K CB -0.842 31.671 32.500 0.021 0.000 0.788 117 K HN 0.515 nan 8.250 nan 0.000 0.488 118 G N 0.658 109.489 108.800 0.052 0.000 2.147 118 G HA2 -0.208 3.776 3.960 0.041 0.000 0.244 118 G HA3 -0.208 3.776 3.960 0.041 0.000 0.244 118 G C 0.064 175.017 174.900 0.087 0.000 1.005 118 G CA 0.500 45.641 45.100 0.068 0.000 0.713 118 G HN 0.513 nan 8.290 nan 0.000 0.515 119 K N -0.491 119.954 120.400 0.074 0.000 2.238 119 K HA 0.714 5.058 4.320 0.041 0.000 0.239 119 K C 0.209 176.952 176.600 0.239 0.000 0.987 119 K CA -0.939 55.420 56.287 0.120 0.000 0.857 119 K CB 2.100 34.547 32.500 -0.089 0.000 1.154 119 K HN 0.097 nan 8.250 nan 0.000 0.439 120 V N 2.149 122.337 119.914 0.456 0.000 2.498 120 V HA 0.208 4.353 4.120 0.041 0.000 0.279 120 V C -0.237 175.973 176.094 0.193 0.000 1.048 120 V CA -0.768 61.657 62.300 0.209 0.000 0.967 120 V CB 0.922 32.745 31.823 -0.000 0.000 0.988 120 V HN 0.481 nan 8.190 nan 0.000 0.473 121 L N 5.113 126.343 121.223 0.013 0.000 2.341 121 L HA 0.677 5.041 4.340 0.041 0.000 0.278 121 L C -0.835 175.961 176.870 -0.122 0.000 1.005 121 L CA -0.223 54.531 54.840 -0.143 0.000 0.818 121 L CB 1.559 43.314 42.059 -0.507 0.000 1.259 121 L HN 0.803 nan 8.230 nan 0.000 0.418 122 H N 2.737 121.745 119.070 -0.102 0.000 2.840 122 H HA 0.397 4.977 4.556 0.040 0.000 0.340 122 H C -1.376 173.924 175.328 -0.048 0.000 1.004 122 H CA -0.459 55.594 56.048 0.008 0.000 1.288 122 H CB 1.273 31.154 29.762 0.199 0.000 1.607 122 H HN 0.743 nan 8.280 nan 0.000 0.522 123 E N 4.357 124.335 120.200 -0.370 0.000 2.167 123 E HA 0.070 4.445 4.350 0.041 0.000 0.284 123 E C -0.397 175.922 176.600 -0.468 0.000 1.016 123 E CA -0.736 55.512 56.400 -0.254 0.000 0.817 123 E CB 0.786 30.516 29.700 0.049 0.000 1.080 123 E HN 0.654 nan 8.360 nan 0.000 0.397 124 E N 4.695 124.679 120.200 -0.360 0.000 2.384 124 E HA -0.073 4.301 4.350 0.041 0.000 0.266 124 E C -0.995 175.406 176.600 -0.332 0.000 1.012 124 E CA 0.269 56.526 56.400 -0.239 0.000 0.901 124 E CB 0.510 30.112 29.700 -0.164 0.000 0.967 124 E HN 0.644 nan 8.360 nan 0.000 0.435 125 H N 4.709 123.742 119.070 -0.061 0.000 2.439 125 H HA 0.095 4.675 4.556 0.040 0.000 0.228 125 H C 1.073 176.335 175.328 -0.110 0.000 1.423 125 H CA 0.087 56.091 56.048 -0.074 0.000 1.386 125 H CB 0.630 30.304 29.762 -0.146 0.000 1.641 125 H HN 0.437 nan 8.280 nan 0.000 0.508 126 V N -0.202 119.659 119.914 -0.088 0.000 2.568 126 V HA -0.234 3.911 4.120 0.041 0.000 0.253 126 V C 2.227 178.293 176.094 -0.046 0.000 1.072 126 V CA 2.062 64.263 62.300 -0.164 0.000 1.084 126 V CB -0.093 31.459 31.823 -0.452 0.000 0.676 126 V HN 0.503 nan 8.190 nan 0.000 0.469 127 E N 1.567 121.770 120.200 0.006 0.000 2.153 127 E HA -0.220 4.154 4.350 0.041 0.000 0.194 127 E C 1.995 178.637 176.600 0.070 0.000 0.988 127 E CA 1.784 58.250 56.400 0.109 0.000 0.811 127 E CB -0.793 28.925 29.700 0.029 0.000 0.746 127 E HN 0.666 nan 8.360 nan 0.000 0.466 128 L N 0.343 121.452 121.223 -0.191 0.000 2.551 128 L HA 0.034 4.399 4.340 0.041 0.000 0.228 128 L C 1.906 178.654 176.870 -0.202 0.000 1.153 128 L CA 0.381 54.893 54.840 -0.546 0.000 0.851 128 L CB -0.185 41.594 42.059 -0.467 0.000 0.959 128 L HN 0.068 nan 8.230 nan 0.000 0.451 129 L N -1.316 119.879 121.223 -0.047 0.000 2.808 129 L HA 0.228 4.592 4.340 0.041 0.000 0.246 129 L C 0.618 177.536 176.870 0.080 0.000 1.153 129 L CA -0.281 54.575 54.840 0.026 0.000 0.956 129 L CB 0.127 42.189 42.059 0.005 0.000 1.270 129 L HN 0.184 nan 8.230 nan 0.000 0.528 130 M N -0.117 119.562 119.600 0.131 0.000 2.228 130 M HA 0.104 4.608 4.480 0.041 0.000 0.326 130 M C 1.163 177.571 176.300 0.180 0.000 1.122 130 M CA -0.119 55.288 55.300 0.178 0.000 1.161 130 M CB 0.996 33.768 32.600 0.287 0.000 1.437 130 M HN 0.020 nan 8.290 nan 0.000 0.465 131 E N 1.050 121.340 120.200 0.150 0.000 2.072 131 E HA -0.193 4.181 4.350 0.041 0.000 0.191 131 E C 1.570 178.254 176.600 0.140 0.000 0.985 131 E CA 1.400 57.873 56.400 0.122 0.000 0.801 131 E CB -0.242 29.511 29.700 0.088 0.000 0.750 131 E HN 0.736 nan 8.360 nan 0.000 0.452 132 E N -0.039 120.268 120.200 0.180 0.000 2.130 132 E HA -0.204 4.171 4.350 0.041 0.000 0.196 132 E C 1.773 178.431 176.600 0.097 0.000 0.998 132 E CA 1.009 57.528 56.400 0.199 0.000 0.806 132 E CB -0.156 29.758 29.700 0.358 0.000 0.738 132 E HN 0.173 nan 8.360 nan 0.000 0.459 133 F N 0.146 119.998 119.950 -0.164 0.000 2.270 133 F HA 0.118 4.668 4.527 0.039 0.000 0.295 133 F C 1.988 177.633 175.800 -0.257 0.000 1.087 133 F CA 0.995 58.691 58.000 -0.506 0.000 1.365 133 F CB -0.351 38.260 39.000 -0.648 0.000 1.056 133 F HN 0.063 nan 8.300 nan 0.000 0.506 134 A N 0.531 123.361 122.820 0.016 0.000 1.903 134 A HA -0.299 4.045 4.320 0.041 0.000 0.219 134 A C 2.141 179.654 177.584 -0.120 0.000 1.191 134 A CA 2.076 54.093 52.037 -0.033 0.000 0.638 134 A CB -1.698 17.334 19.000 0.053 0.000 0.823 134 A HN 0.545 nan 8.150 nan 0.000 0.451 135 F N 0.424 120.264 119.950 -0.183 0.000 2.051 135 F HA -0.148 4.403 4.527 0.040 0.000 0.296 135 F C 1.989 177.640 175.800 -0.249 0.000 1.122 135 F CA 1.933 59.835 58.000 -0.163 0.000 1.201 135 F CB -0.417 38.530 39.000 -0.089 0.000 0.978 135 F HN 0.147 nan 8.300 nan 0.000 0.472 136 L N 0.321 121.359 121.223 -0.308 0.000 2.079 136 L HA -0.271 4.093 4.340 0.041 0.000 0.210 136 L C 2.619 179.096 176.870 -0.655 0.000 1.081 136 L CA 1.733 56.291 54.840 -0.470 0.000 0.752 136 L CB -0.785 41.002 42.059 -0.454 0.000 0.896 136 L HN 0.174 nan 8.230 nan 0.000 0.433 137 K N 0.455 120.353 120.400 -0.836 0.000 2.074 137 K HA -0.234 4.110 4.320 0.041 0.000 0.209 137 K C 2.114 178.433 176.600 -0.469 0.000 1.048 137 K CA 1.641 57.505 56.287 -0.705 0.000 0.926 137 K CB 0.058 32.187 32.500 -0.618 0.000 0.713 137 K HN 0.262 nan 8.250 nan 0.000 0.444 138 K N -0.043 120.093 120.400 -0.439 0.000 2.167 138 K HA -0.080 4.264 4.320 0.041 0.000 0.203 138 K C 2.065 178.408 176.600 -0.428 0.000 1.052 138 K CA 0.693 56.758 56.287 -0.370 0.000 0.956 138 K CB 0.105 32.425 32.500 -0.301 0.000 0.735 138 K HN 0.107 nan 8.250 nan 0.000 0.451 139 E N 0.767 120.617 120.200 -0.583 0.000 2.072 139 E HA -0.101 4.273 4.350 0.041 0.000 0.190 139 E C 2.029 178.390 176.600 -0.399 0.000 0.982 139 E CA 0.763 56.852 56.400 -0.519 0.000 0.803 139 E CB 0.035 29.371 29.700 -0.606 0.000 0.755 139 E HN -0.022 nan 8.360 nan 0.000 0.453 140 V N 0.941 120.635 119.914 -0.367 0.000 2.490 140 V HA -0.206 3.939 4.120 0.041 0.000 0.250 140 V C 2.547 178.443 176.094 -0.331 0.000 1.061 140 V CA 1.180 63.276 62.300 -0.340 0.000 1.064 140 V CB -0.345 31.272 31.823 -0.343 0.000 0.670 140 V HN 0.107 nan 8.190 nan 0.000 0.461 141 V N 1.053 120.785 119.914 -0.303 0.000 2.277 141 V HA -0.306 3.839 4.120 0.041 0.000 0.253 141 V C 2.255 178.228 176.094 -0.202 0.000 1.067 141 V CA 2.596 64.756 62.300 -0.234 0.000 1.047 141 V CB -0.798 30.900 31.823 -0.209 0.000 0.649 141 V HN 0.607 nan 8.190 nan 0.000 0.447 142 G N -1.318 107.347 108.800 -0.224 0.000 2.920 142 G HA2 0.058 4.042 3.960 0.041 0.000 0.208 142 G HA3 0.058 4.042 3.960 0.041 0.000 0.208 142 G C 0.566 175.355 174.900 -0.185 0.000 1.159 142 G CA -0.062 44.929 45.100 -0.181 0.000 0.784 142 G HN 0.495 nan 8.290 nan 0.000 0.535 143 K N -0.607 119.651 120.400 -0.237 0.000 2.295 143 K HA 0.578 4.922 4.320 0.041 0.000 0.239 143 K C -0.856 175.712 176.600 -0.052 0.000 0.991 143 K CA -0.078 56.055 56.287 -0.258 0.000 0.845 143 K CB 1.728 33.760 32.500 -0.780 0.000 1.197 143 K HN -0.027 nan 8.250 nan 0.000 0.441 144 D N 1.944 122.381 120.400 0.062 0.000 2.453 144 D HA 0.302 4.966 4.640 0.041 0.000 0.238 144 D C -0.922 175.542 176.300 0.273 0.000 1.088 144 D CA -0.655 53.427 54.000 0.137 0.000 0.854 144 D CB 0.668 41.512 40.800 0.074 0.000 1.076 144 D HN 0.401 nan 8.370 nan 0.000 0.533 145 L N 2.633 124.015 121.223 0.264 0.000 2.433 145 L HA 0.273 4.638 4.340 0.041 0.000 0.275 145 L C 1.009 177.859 176.870 -0.033 0.000 1.128 145 L CA -0.229 54.681 54.840 0.116 0.000 0.875 145 L CB 0.872 42.810 42.059 -0.202 0.000 1.171 145 L HN 0.583 nan 8.230 nan 0.000 0.463 146 L N 5.339 126.544 121.223 -0.030 0.000 1.950 146 L HA 0.110 4.474 4.340 0.041 0.000 0.210 146 L C 1.253 178.071 176.870 -0.086 0.000 1.079 146 L CA 2.223 57.047 54.840 -0.027 0.000 0.754 146 L CB -0.980 41.096 42.059 0.028 0.000 0.889 146 L HN 0.690 nan 8.230 nan 0.000 0.433 147 K N -1.607 118.724 120.400 -0.115 0.000 2.509 147 K HA 0.790 5.134 4.320 0.041 0.000 0.266 147 K C -0.406 176.029 176.600 -0.274 0.000 0.987 147 K CA -0.303 55.892 56.287 -0.153 0.000 0.868 147 K CB 1.328 33.795 32.500 -0.055 0.000 1.421 147 K HN 0.411 nan 8.250 nan 0.000 0.444 148 G N -0.024 108.641 108.800 -0.226 0.000 2.667 148 G HA2 0.636 4.620 3.960 0.041 0.000 0.294 148 G HA3 0.636 4.620 3.960 0.041 0.000 0.294 148 G C -0.951 173.971 174.900 0.037 0.000 1.467 148 G CA 0.313 45.349 45.100 -0.106 0.000 0.852 148 G HN 1.734 nan 8.290 nan 0.000 0.521 149 S N -0.585 115.215 115.700 0.166 0.000 2.533 149 S HA 0.752 5.246 4.470 0.041 0.000 0.271 149 S C -1.794 172.935 174.600 0.215 0.000 1.143 149 S CA -0.788 57.508 58.200 0.161 0.000 0.891 149 S CB 2.063 65.303 63.200 0.067 0.000 1.105 149 S HN 1.621 nan 8.310 nan 0.000 0.468 150 L N 2.827 124.211 121.223 0.268 0.000 2.441 150 L HA 0.790 5.154 4.340 0.041 0.000 0.270 150 L C -1.808 175.263 176.870 0.336 0.000 0.973 150 L CA -0.686 54.325 54.840 0.286 0.000 0.842 150 L CB 1.586 43.829 42.059 0.306 0.000 1.239 150 L HN 0.890 nan 8.230 nan 0.000 0.406 151 L N 5.357 126.761 121.223 0.301 0.000 2.322 151 L HA 0.667 5.032 4.340 0.041 0.000 0.281 151 L C -1.708 175.372 176.870 0.350 0.000 1.014 151 L CA -0.155 54.873 54.840 0.313 0.000 0.815 151 L CB 1.483 43.706 42.059 0.274 0.000 1.247 151 L HN 0.580 nan 8.230 nan 0.000 0.421 152 F N 3.818 123.853 119.950 0.142 0.000 2.493 152 F HA 0.702 5.252 4.527 0.039 0.000 0.329 152 F C -0.180 175.639 175.800 0.032 0.000 1.126 152 F CA -0.144 57.886 58.000 0.049 0.000 0.937 152 F CB 1.816 40.830 39.000 0.023 0.000 1.146 152 F HN 0.687 nan 8.300 nan 0.000 0.442 153 T N 2.924 117.110 114.554 -0.612 0.000 2.885 153 T HA 0.971 5.345 4.350 0.041 0.000 0.285 153 T C -0.704 173.615 174.700 -0.635 0.000 1.019 153 T CA -0.244 61.609 62.100 -0.411 0.000 1.010 153 T CB 1.748 70.518 68.868 -0.163 0.000 1.022 153 T HN 1.119 nan 8.240 nan 0.000 0.466 154 A N 1.262 123.895 122.820 -0.311 0.000 2.493 154 A HA 0.932 5.277 4.320 0.041 0.000 0.300 154 A C 0.142 177.644 177.584 -0.136 0.000 1.152 154 A CA -0.605 51.305 52.037 -0.211 0.000 0.643 154 A CB 0.553 19.517 19.000 -0.061 0.000 1.316 154 A HN 1.397 nan 8.150 nan 0.000 0.469 155 G N -0.513 108.226 108.800 -0.101 0.000 2.580 155 G HA2 0.563 4.548 3.960 0.041 0.000 0.278 155 G HA3 0.563 4.548 3.960 0.041 0.000 0.278 155 G C -2.702 172.137 174.900 -0.102 0.000 1.212 155 G CA -1.262 43.784 45.100 -0.090 0.000 0.939 155 G HN 0.502 nan 8.290 nan 0.000 0.513 156 P HA 0.428 nan 4.420 nan 0.000 0.269 156 P C -0.174 177.058 177.300 -0.113 0.000 1.215 156 P CA -0.058 62.985 63.100 -0.094 0.000 0.780 156 P CB 0.775 32.438 31.700 -0.061 0.000 0.898 157 L N -0.594 120.559 121.223 -0.115 0.000 2.436 157 L HA 0.782 5.146 4.340 0.041 0.000 0.268 157 L C 0.424 177.262 176.870 -0.053 0.000 0.974 157 L CA -1.231 53.507 54.840 -0.170 0.000 0.826 157 L CB 0.349 42.264 42.059 -0.240 0.000 1.291 157 L HN 0.442 nan 8.230 nan 0.000 0.406 158 E N 0.612 120.823 120.200 0.019 0.000 2.159 158 E HA 0.233 4.607 4.350 0.041 0.000 0.272 158 E C 0.761 177.474 176.600 0.188 0.000 1.138 158 E CA 0.385 56.858 56.400 0.122 0.000 0.915 158 E CB 0.263 30.061 29.700 0.164 0.000 1.028 158 E HN 1.003 nan 8.360 nan 0.000 0.423 159 E N 1.418 121.689 120.200 0.118 0.000 2.160 159 E HA -0.195 4.179 4.350 0.041 0.000 0.195 159 E C 1.811 178.475 176.600 0.108 0.000 0.991 159 E CA 1.423 57.898 56.400 0.125 0.000 0.810 159 E CB 0.203 29.968 29.700 0.108 0.000 0.742 159 E HN 0.589 nan 8.360 nan 0.000 0.466 160 E N -1.330 118.919 120.200 0.083 0.000 2.267 160 E HA -0.202 4.173 4.350 0.041 0.000 0.197 160 E C 2.064 178.670 176.600 0.011 0.000 0.998 160 E CA 1.537 57.962 56.400 0.041 0.000 0.830 160 E CB -0.267 29.453 29.700 0.033 0.000 0.751 160 E HN 0.565 nan 8.360 nan 0.000 0.491 161 R N -1.347 119.178 120.500 0.041 0.000 2.412 161 R HA 0.370 4.734 4.340 0.041 0.000 0.212 161 R C 1.561 177.692 176.300 -0.281 0.000 0.878 161 R CA 0.517 56.556 56.100 -0.102 0.000 1.022 161 R CB -0.137 30.107 30.300 -0.095 0.000 1.265 161 R HN 0.440 nan 8.270 nan 0.000 0.620 162 F N 0.098 120.029 119.950 -0.032 0.000 2.704 162 F HA 0.479 5.030 4.527 0.039 0.000 0.304 162 F C 1.488 177.287 175.800 -0.003 0.000 1.094 162 F CA 0.297 58.277 58.000 -0.033 0.000 1.275 162 F CB 1.206 40.200 39.000 -0.010 0.000 1.073 162 F HN 0.580 nan 8.300 nan 0.000 0.586 163 G N 1.066 109.955 108.800 0.149 0.000 2.828 163 G HA2 -0.298 3.687 3.960 0.041 0.000 0.463 163 G HA3 -0.298 3.687 3.960 0.041 0.000 0.463 163 G C -0.475 174.559 174.900 0.223 0.000 1.394 163 G CA -0.883 44.290 45.100 0.121 0.000 0.862 163 G HN 0.077 nan 8.290 nan 0.000 0.540 164 F N 1.753 121.769 119.950 0.111 0.000 2.628 164 F HA 0.366 4.918 4.527 0.041 0.000 0.362 164 F C -0.362 175.587 175.800 0.247 0.000 1.148 164 F CA -0.446 57.668 58.000 0.190 0.000 1.352 164 F CB 0.805 39.965 39.000 0.266 0.000 1.081 164 F HN 0.230 nan 8.300 nan 0.000 0.605 165 P HA -0.189 nan 4.420 nan 0.000 0.215 165 P C 1.244 178.388 177.300 -0.259 0.000 1.153 165 P CA 2.642 65.488 63.100 -0.424 0.000 0.853 165 P CB -0.143 31.192 31.700 -0.609 0.000 0.788 166 A N -1.771 120.818 122.820 -0.385 0.000 2.032 166 A HA -0.203 4.141 4.320 0.041 0.000 0.221 166 A C 1.845 179.433 177.584 0.007 0.000 1.165 166 A CA 1.607 53.599 52.037 -0.075 0.000 0.645 166 A CB -1.701 17.314 19.000 0.024 0.000 0.807 166 A HN 0.134 nan 8.150 nan 0.000 0.453 167 F N 0.279 120.347 119.950 0.196 0.000 2.220 167 F HA -0.058 4.493 4.527 0.040 0.000 0.290 167 F C 2.930 178.849 175.800 0.198 0.000 1.080 167 F CA 1.327 59.451 58.000 0.207 0.000 1.318 167 F CB -0.480 38.643 39.000 0.206 0.000 1.063 167 F HN 0.290 nan 8.300 nan 0.000 0.498 168 S N -0.359 115.547 115.700 0.345 0.000 2.419 168 S HA -0.064 4.431 4.470 0.041 0.000 0.233 168 S C 1.883 176.630 174.600 0.244 0.000 1.016 168 S CA 1.167 59.532 58.200 0.274 0.000 0.974 168 S CB -0.940 62.371 63.200 0.184 0.000 0.786 168 S HN 0.301 nan 8.310 nan 0.000 0.492 169 G N 0.127 109.038 108.800 0.184 0.000 3.707 169 G HA2 0.434 4.418 3.960 0.041 0.000 0.286 169 G HA3 0.434 4.418 3.960 0.041 0.000 0.286 169 G C 0.684 175.649 174.900 0.108 0.000 1.112 169 G CA -0.351 44.830 45.100 0.134 0.000 0.861 169 G HN 0.485 nan 8.290 nan 0.000 0.534 170 I N 1.327 121.935 120.570 0.063 0.000 2.530 170 I HA -0.239 3.956 4.170 0.041 0.000 0.257 170 I C 2.952 178.878 176.117 -0.318 0.000 1.179 170 I CA 1.494 62.747 61.300 -0.078 0.000 1.440 170 I CB 0.251 38.246 38.000 -0.009 0.000 1.087 170 I HN 0.353 nan 8.210 nan 0.000 0.440 171 S N 0.711 116.091 115.700 -0.533 0.000 2.365 171 S HA -0.287 4.207 4.470 0.041 0.000 0.225 171 S C 2.071 176.346 174.600 -0.541 0.000 1.039 171 S CA 1.202 59.024 58.200 -0.630 0.000 1.033 171 S CB -0.517 62.274 63.200 -0.681 0.000 0.887 171 S HN 0.355 nan 8.310 nan 0.000 0.447 172 R N 0.911 121.077 120.500 -0.557 0.000 2.096 172 R HA 0.209 4.573 4.340 0.041 0.000 0.235 172 R C 2.312 178.200 176.300 -0.687 0.000 1.127 172 R CA 1.073 56.788 56.100 -0.642 0.000 0.968 172 R CB -1.159 28.881 30.300 -0.432 0.000 0.861 172 R HN 0.465 nan 8.270 nan 0.000 0.440 173 L N 0.072 120.781 121.223 -0.857 0.000 2.056 173 L HA -0.116 4.248 4.340 0.041 0.000 0.207 173 L C 1.626 178.285 176.870 -0.351 0.000 1.078 173 L CA 1.963 56.308 54.840 -0.825 0.000 0.749 173 L CB -0.785 40.826 42.059 -0.747 0.000 0.901 173 L HN 0.170 nan 8.230 nan 0.000 0.433 174 T N -1.460 112.933 114.554 -0.269 0.000 2.881 174 T HA -0.187 4.187 4.350 0.041 0.000 0.270 174 T C 1.373 176.070 174.700 -0.005 0.000 1.068 174 T CA 1.314 63.316 62.100 -0.162 0.000 1.131 174 T CB -0.392 68.340 68.868 -0.228 0.000 0.871 174 T HN 0.396 nan 8.240 nan 0.000 0.479 175 W N 1.543 122.704 121.300 -0.231 0.000 2.353 175 W HA 0.076 4.758 4.660 0.037 0.000 0.319 175 W C 2.081 178.608 176.519 0.014 0.000 1.207 175 W CA 0.202 57.528 57.345 -0.032 0.000 1.291 175 W CB -1.260 28.235 29.460 0.059 0.000 1.159 175 W HN 0.222 nan 8.180 nan 0.000 0.478 176 L N -0.654 120.707 121.223 0.231 0.000 2.042 176 L HA -0.250 4.115 4.340 0.041 0.000 0.210 176 L C 2.184 179.152 176.870 0.164 0.000 1.076 176 L CA 1.083 56.066 54.840 0.239 0.000 0.749 176 L CB -1.513 40.621 42.059 0.125 0.000 0.893 176 L HN -0.196 nan 8.230 nan 0.000 0.432 177 V N -0.999 118.949 119.914 0.057 0.000 2.358 177 V HA -0.246 3.898 4.120 0.041 0.000 0.246 177 V C 2.582 178.674 176.094 -0.004 0.000 1.047 177 V CA 2.002 64.330 62.300 0.045 0.000 1.035 177 V CB -0.312 31.532 31.823 0.035 0.000 0.658 177 V HN 0.362 nan 8.190 nan 0.000 0.452 178 S N -0.107 115.580 115.700 -0.022 0.000 2.382 178 S HA -0.063 4.432 4.470 0.041 0.000 0.228 178 S C 1.849 176.390 174.600 -0.097 0.000 1.027 178 S CA 1.375 59.557 58.200 -0.030 0.000 0.991 178 S CB -0.259 62.959 63.200 0.031 0.000 0.823 178 S HN 0.458 nan 8.310 nan 0.000 0.469 179 L N -1.002 120.080 121.223 -0.234 0.000 2.179 179 L HA 0.116 4.480 4.340 0.041 0.000 0.208 179 L C 0.781 177.186 176.870 -0.775 0.000 1.096 179 L CA 0.964 55.385 54.840 -0.698 0.000 0.779 179 L CB -0.059 41.268 42.059 -1.220 0.000 0.922 179 L HN 0.293 nan 8.230 nan 0.000 0.443 180 F N -0.792 119.111 119.950 -0.079 0.000 2.825 180 F HA 0.464 5.016 4.527 0.042 0.000 0.322 180 F C 1.124 176.883 175.800 -0.069 0.000 1.127 180 F CA -0.079 57.868 58.000 -0.088 0.000 1.164 180 F CB 0.085 39.017 39.000 -0.112 0.000 1.101 180 F HN 0.021 nan 8.300 nan 0.000 0.529 181 G N 0.815 109.648 108.800 0.055 0.000 2.725 181 G HA2 -0.193 3.791 3.960 0.041 0.000 0.220 181 G HA3 -0.193 3.791 3.960 0.041 0.000 0.220 181 G C -0.396 174.500 174.900 -0.008 0.000 1.357 181 G CA -0.979 44.116 45.100 -0.007 0.000 0.866 181 G HN 0.128 nan 8.290 nan 0.000 0.548 182 E N -0.185 119.955 120.200 -0.101 0.000 2.373 182 E HA 0.438 4.813 4.350 0.041 0.000 0.267 182 E C 0.286 176.936 176.600 0.082 0.000 1.032 182 E CA 0.135 56.433 56.400 -0.171 0.000 0.889 182 E CB 0.806 30.164 29.700 -0.570 0.000 0.984 182 E HN 0.445 nan 8.360 nan 0.000 0.425 183 L N 1.186 122.613 121.223 0.340 0.000 2.323 183 L HA 0.437 4.801 4.340 0.041 0.000 0.265 183 L C 0.010 176.985 176.870 0.174 0.000 1.012 183 L CA -0.855 54.099 54.840 0.190 0.000 0.820 183 L CB 1.915 44.054 42.059 0.133 0.000 1.334 183 L HN 0.511 nan 8.230 nan 0.000 0.427 184 S N 1.001 116.757 115.700 0.093 0.000 2.600 184 S HA 0.694 5.189 4.470 0.041 0.000 0.300 184 S C -0.904 173.725 174.600 0.049 0.000 1.087 184 S CA -0.803 57.436 58.200 0.066 0.000 0.965 184 S CB 2.379 65.613 63.200 0.056 0.000 1.089 184 S HN 0.425 nan 8.310 nan 0.000 0.496 185 L N 2.489 123.736 121.223 0.040 0.000 2.265 185 L HA 0.567 4.932 4.340 0.041 0.000 0.288 185 L C 0.579 177.471 176.870 0.036 0.000 1.058 185 L CA -0.083 54.783 54.840 0.044 0.000 0.809 185 L CB 1.427 43.509 42.059 0.038 0.000 1.179 185 L HN 0.729 nan 8.230 nan 0.000 0.429 186 V N 3.556 123.492 119.914 0.038 0.000 2.672 186 V HA 0.400 4.545 4.120 0.041 0.000 0.242 186 V C 0.573 176.683 176.094 0.028 0.000 1.059 186 V CA 1.308 63.626 62.300 0.029 0.000 1.081 186 V CB 0.424 32.262 31.823 0.025 0.000 0.752 186 V HN 0.996 nan 8.190 nan 0.000 0.472 187 S N -0.974 114.746 115.700 0.033 0.000 2.615 187 S HA 0.832 5.327 4.470 0.041 0.000 0.268 187 S C -0.826 173.793 174.600 0.033 0.000 1.146 187 S CA -0.206 58.011 58.200 0.029 0.000 0.818 187 S CB 1.505 64.719 63.200 0.023 0.000 1.111 187 S HN 1.602 nan 8.310 nan 0.000 0.465 188 A N 1.106 123.942 122.820 0.027 0.000 2.500 188 A HA 0.752 5.096 4.320 0.041 0.000 0.288 188 A C -0.348 177.250 177.584 0.024 0.000 1.045 188 A CA -0.149 51.902 52.037 0.023 0.000 0.830 188 A CB 0.751 19.774 19.000 0.039 0.000 1.337 188 A HN 1.794 nan 8.150 nan 0.000 0.400 189 T N -0.214 114.347 114.554 0.011 0.000 2.932 189 T HA 0.821 5.196 4.350 0.041 0.000 0.289 189 T C -0.544 174.166 174.700 0.016 0.000 1.039 189 T CA -0.768 61.343 62.100 0.018 0.000 1.024 189 T CB 1.645 70.521 68.868 0.013 0.000 1.090 189 T HN 1.572 nan 8.240 nan 0.000 0.496 190 L N 0.223 121.467 121.223 0.036 0.000 2.516 190 L HA 0.776 5.141 4.340 0.041 0.000 0.267 190 L C -0.467 176.431 176.870 0.047 0.000 0.957 190 L CA -0.378 54.485 54.840 0.039 0.000 0.860 190 L CB 1.337 43.452 42.059 0.094 0.000 1.265 190 L HN 1.057 nan 8.230 nan 0.000 0.403 191 E N 2.677 122.906 120.200 0.050 0.000 2.191 191 E HA 0.773 5.147 4.350 0.041 0.000 0.278 191 E C -0.549 176.111 176.600 0.099 0.000 0.972 191 E CA 0.134 56.580 56.400 0.076 0.000 0.804 191 E CB 1.671 31.430 29.700 0.098 0.000 1.110 191 E HN 0.906 nan 8.360 nan 0.000 0.394 192 E N -0.753 119.504 120.200 0.096 0.000 2.314 192 E HA 0.840 5.214 4.350 0.041 0.000 0.272 192 E C -0.361 176.298 176.600 0.098 0.000 0.884 192 E CA -0.366 56.096 56.400 0.103 0.000 0.753 192 E CB 1.614 31.357 29.700 0.072 0.000 1.213 192 E HN 1.460 nan 8.360 nan 0.000 0.432 193 R N 0.348 120.919 120.500 0.119 0.000 2.810 193 R HA 0.740 5.104 4.340 0.041 0.000 0.280 193 R C 0.140 176.488 176.300 0.079 0.000 1.517 193 R CA 0.062 56.209 56.100 0.078 0.000 1.063 193 R CB -0.331 29.997 30.300 0.047 0.000 1.275 193 R HN 1.405 nan 8.270 nan 0.000 0.464 198 Y N 0.540 120.832 120.300 -0.013 0.000 2.536 198 Y HA 0.918 5.492 4.550 0.041 0.000 0.347 198 Y C -0.491 175.398 175.900 -0.020 0.000 1.000 198 Y CA -1.435 56.654 58.100 -0.018 0.000 1.051 198 Y CB 2.125 40.574 38.460 -0.018 0.000 1.259 198 Y HN 0.543 nan 8.280 nan 0.000 0.468 199 M N 4.075 123.334 119.600 -0.569 0.000 2.373 199 M HA 0.525 5.030 4.480 0.041 0.000 0.290 199 M C -2.287 173.767 176.300 -0.410 0.000 1.143 199 M CA -0.357 54.775 55.300 -0.280 0.000 0.949 199 M CB 1.458 33.958 32.600 -0.167 0.000 1.756 199 M HN 0.839 nan 8.290 nan 0.000 0.494 200 K N 4.021 124.346 120.400 -0.125 0.000 2.541 200 K HA 0.745 5.090 4.320 0.041 0.000 0.250 200 K C -1.732 174.814 176.600 -0.090 0.000 0.950 200 K CA -0.532 55.697 56.287 -0.097 0.000 0.805 200 K CB 2.307 34.847 32.500 0.066 0.000 1.166 200 K HN 0.922 nan 8.250 nan 0.000 0.430 201 M N 2.689 122.187 119.600 -0.170 0.000 2.167 201 M HA 0.427 4.932 4.480 0.041 0.000 0.333 201 M C -1.016 175.148 176.300 -0.226 0.000 1.030 201 M CA -0.406 54.767 55.300 -0.212 0.000 0.963 201 M CB 1.498 33.881 32.600 -0.362 0.000 1.589 201 M HN 0.643 nan 8.290 nan 0.000 0.431 202 T N 4.537 119.008 114.554 -0.139 0.000 2.772 202 T HA 0.549 4.923 4.350 0.041 0.000 0.288 202 T C -0.600 174.049 174.700 -0.085 0.000 0.994 202 T CA -0.442 61.598 62.100 -0.100 0.000 0.951 202 T CB 1.114 69.961 68.868 -0.034 0.000 0.933 202 T HN 0.487 nan 8.240 nan 0.000 0.447 203 V N 2.438 122.302 119.914 -0.084 0.000 2.815 203 V HA 0.549 4.693 4.120 0.041 0.000 0.314 203 V C -0.256 175.892 176.094 0.090 0.000 1.064 203 V CA -0.754 61.550 62.300 0.006 0.000 0.952 203 V CB 2.035 33.876 31.823 0.029 0.000 1.020 203 V HN 0.952 nan 8.190 nan 0.000 0.439 204 C N 4.867 124.219 119.300 0.087 0.000 2.364 204 C HA 0.715 5.199 4.460 0.041 0.000 0.324 204 C C -0.247 174.794 174.990 0.085 0.000 1.234 204 C CA -0.694 58.373 59.018 0.082 0.000 1.417 204 C CB 0.242 28.011 27.740 0.049 0.000 2.101 204 C HN 0.706 nan 8.230 nan 0.000 0.466 205 L N 2.537 123.812 121.223 0.088 0.000 2.323 205 L HA 0.926 5.290 4.340 0.041 0.000 0.265 205 L C 0.195 177.083 176.870 0.029 0.000 1.012 205 L CA -0.321 54.561 54.840 0.070 0.000 0.820 205 L CB 1.423 43.537 42.059 0.093 0.000 1.334 205 L HN 0.735 nan 8.230 nan 0.000 0.427 206 E N -0.079 120.135 120.200 0.022 0.000 2.312 206 E HA 0.644 5.019 4.350 0.041 0.000 0.267 206 E C -0.415 176.186 176.600 0.001 0.000 0.894 206 E CA -0.572 55.827 56.400 -0.002 0.000 0.773 206 E CB 1.884 31.585 29.700 0.002 0.000 1.241 206 E HN 0.670 nan 8.360 nan 0.000 0.432 207 T N -2.665 111.874 114.554 -0.025 0.000 2.824 207 T HA 0.549 4.923 4.350 0.041 0.000 0.277 207 T C 1.544 176.243 174.700 -0.002 0.000 0.975 207 T CA 0.500 62.594 62.100 -0.010 0.000 0.966 207 T CB 0.974 69.822 68.868 -0.035 0.000 1.054 207 T HN 0.937 nan 8.240 nan 0.000 0.533 208 E N 0.108 120.310 120.200 0.003 0.000 2.130 208 E HA -0.073 4.301 4.350 0.041 0.000 0.196 208 E C 2.184 178.780 176.600 -0.006 0.000 0.998 208 E CA 2.131 58.529 56.400 -0.003 0.000 0.806 208 E CB -1.578 28.114 29.700 -0.012 0.000 0.738 208 E HN 0.966 nan 8.360 nan 0.000 0.459 209 K N -0.765 119.630 120.400 -0.008 0.000 2.569 209 K HA 0.485 4.830 4.320 0.041 0.000 0.193 209 K C 1.648 178.240 176.600 -0.014 0.000 1.026 209 K CA 1.745 58.027 56.287 -0.009 0.000 1.093 209 K CB -1.427 31.069 32.500 -0.006 0.000 0.849 209 K HN 1.522 nan 8.250 nan 0.000 0.509 210 K N -0.055 120.336 120.400 -0.016 0.000 3.251 210 K HA -0.116 4.229 4.320 0.041 0.000 0.282 210 K C 0.336 176.920 176.600 -0.027 0.000 1.201 210 K CA 1.256 57.534 56.287 -0.016 0.000 0.827 210 K CB -3.191 29.304 32.500 -0.008 0.000 1.286 210 K HN 1.767 nan 8.250 nan 0.000 0.503 211 S N -0.079 115.592 115.700 -0.049 0.000 2.509 211 S HA 0.837 5.332 4.470 0.041 0.000 0.297 211 S C -2.714 171.827 174.600 -0.098 0.000 1.118 211 S CA -1.156 57.000 58.200 -0.072 0.000 1.074 211 S CB 2.212 65.358 63.200 -0.090 0.000 1.038 211 S HN 0.317 nan 8.310 nan 0.000 0.498 212 P HA 0.470 nan 4.420 nan 0.000 0.286 212 P C -1.233 176.008 177.300 -0.098 0.000 1.269 212 P CA -0.488 62.574 63.100 -0.065 0.000 0.787 212 P CB 0.606 32.285 31.700 -0.035 0.000 0.920 213 L N 1.977 123.160 121.223 -0.066 0.000 2.341 213 L HA 0.536 4.901 4.340 0.041 0.000 0.278 213 L C 0.387 177.291 176.870 0.057 0.000 1.005 213 L CA -0.536 54.277 54.840 -0.045 0.000 0.818 213 L CB 2.064 44.081 42.059 -0.069 0.000 1.259 213 L HN 0.329 nan 8.230 nan 0.000 0.418 214 S N 2.513 118.271 115.700 0.097 0.000 2.454 214 S HA 0.589 5.084 4.470 0.041 0.000 0.306 214 S C -1.660 173.104 174.600 0.274 0.000 1.100 214 S CA -0.443 57.845 58.200 0.147 0.000 1.087 214 S CB 1.047 64.303 63.200 0.093 0.000 1.019 214 S HN 0.494 nan 8.310 nan 0.000 0.480 215 W N 6.627 127.954 121.300 0.045 0.000 2.715 215 W HA 0.686 5.370 4.660 0.040 0.000 0.331 215 W C -2.163 174.380 176.519 0.040 0.000 1.031 215 W CA -1.584 55.794 57.345 0.055 0.000 1.237 215 W CB 0.589 30.075 29.460 0.044 0.000 1.378 215 W HN 0.578 nan 8.180 nan 0.000 0.454 216 I N 6.111 126.738 120.570 0.094 0.000 2.466 216 I HA 0.250 4.444 4.170 0.041 0.000 0.289 216 I C -0.200 175.858 176.117 -0.098 0.000 1.026 216 I CA -0.922 60.309 61.300 -0.115 0.000 1.078 216 I CB 2.041 40.048 38.000 0.012 0.000 1.249 216 I HN 0.196 nan 8.210 nan 0.000 0.429 217 E N 5.841 125.887 120.200 -0.255 0.000 2.145 217 E HA 0.324 4.699 4.350 0.041 0.000 0.270 217 E C -1.035 175.488 176.600 -0.128 0.000 0.906 217 E CA -0.423 55.908 56.400 -0.115 0.000 0.761 217 E CB 2.646 32.213 29.700 -0.222 0.000 1.116 217 E HN 0.521 nan 8.360 nan 0.000 0.408 218 E N 1.529 121.678 120.200 -0.085 0.000 2.176 218 E HA 0.299 4.673 4.350 0.041 0.000 0.267 218 E C -1.265 175.207 176.600 -0.213 0.000 0.893 218 E CA -0.534 55.762 56.400 -0.173 0.000 0.761 218 E CB 1.041 30.676 29.700 -0.109 0.000 1.133 218 E HN -0.065 nan 8.360 nan 0.000 0.409 219 K N 1.991 122.194 120.400 -0.329 0.000 2.545 219 K HA 0.751 5.096 4.320 0.041 0.000 0.252 219 K C -0.610 175.767 176.600 -0.372 0.000 0.948 219 K CA -0.310 55.814 56.287 -0.272 0.000 0.827 219 K CB 1.662 34.047 32.500 -0.191 0.000 1.128 219 K HN 0.744 nan 8.250 nan 0.000 0.429 220 G N 2.485 111.134 108.800 -0.251 0.000 2.608 220 G HA2 0.625 4.610 3.960 0.041 0.000 0.291 220 G HA3 0.625 4.610 3.960 0.041 0.000 0.291 220 G C -3.293 171.577 174.900 -0.049 0.000 1.425 220 G CA -1.195 43.812 45.100 -0.154 0.000 0.787 220 G HN 0.424 nan 8.290 nan 0.000 0.484 221 P HA 0.387 nan 4.420 nan 0.000 0.274 221 P C 0.925 178.233 177.300 0.013 0.000 1.231 221 P CA 1.255 64.358 63.100 0.005 0.000 0.790 221 P CB 1.238 32.950 31.700 0.021 0.000 0.951 222 G N 0.900 109.699 108.800 -0.001 0.000 2.168 222 G HA2 -0.244 3.740 3.960 0.041 0.000 0.263 222 G HA3 -0.244 3.740 3.960 0.041 0.000 0.263 222 G C -0.245 174.651 174.900 -0.006 0.000 0.977 222 G CA -0.166 44.934 45.100 0.000 0.000 0.659 222 G HN 0.461 nan 8.290 nan 0.000 0.533 223 L N 0.611 121.821 121.223 -0.022 0.000 2.265 223 L HA 0.628 4.992 4.340 0.041 0.000 0.289 223 L C 0.970 177.802 176.870 -0.064 0.000 1.033 223 L CA -0.283 54.535 54.840 -0.037 0.000 0.814 223 L CB 1.161 43.188 42.059 -0.055 0.000 1.203 223 L HN 0.257 nan 8.230 nan 0.000 0.423 224 K N 3.608 123.974 120.400 -0.057 0.000 2.383 224 K HA 0.165 4.509 4.320 0.041 0.000 0.286 224 K C 0.314 176.826 176.600 -0.148 0.000 1.051 224 K CA -0.432 55.809 56.287 -0.076 0.000 0.974 224 K CB 0.143 32.614 32.500 -0.049 0.000 0.968 224 K HN 0.639 nan 8.250 nan 0.000 0.475 225 R N 3.003 123.402 120.500 -0.168 0.000 2.730 225 R HA -0.070 4.294 4.340 0.041 0.000 0.327 225 R C -0.630 175.462 176.300 -0.348 0.000 0.825 225 R CA 0.932 56.866 56.100 -0.276 0.000 1.130 225 R CB -0.396 29.836 30.300 -0.113 0.000 0.883 225 R HN 0.915 nan 8.270 nan 0.000 0.407 226 N N 2.385 120.708 118.700 -0.629 0.000 2.591 226 N HA 0.322 5.086 4.740 0.041 0.000 0.263 226 N C -1.559 173.503 175.510 -0.746 0.000 1.308 226 N CA -0.786 51.910 53.050 -0.589 0.000 0.837 226 N CB 1.999 40.164 38.487 -0.537 0.000 1.548 226 N HN 0.454 nan 8.380 nan 0.000 0.493 227 R N 1.388 121.545 120.500 -0.572 0.000 2.621 227 R HA 0.500 4.864 4.340 0.041 0.000 0.292 227 R C -1.482 174.520 176.300 -0.498 0.000 0.969 227 R CA -0.410 55.518 56.100 -0.285 0.000 0.887 227 R CB 1.108 31.428 30.300 0.034 0.000 1.180 227 R HN 0.564 nan 8.270 nan 0.000 0.450 228 Y N 3.837 124.173 120.300 0.059 0.000 2.442 228 Y HA 0.545 5.121 4.550 0.043 0.000 0.344 228 Y C -0.604 175.312 175.900 0.027 0.000 0.976 228 Y CA -0.948 57.171 58.100 0.031 0.000 1.040 228 Y CB 2.342 40.810 38.460 0.013 0.000 1.228 228 Y HN 0.373 nan 8.280 nan 0.000 0.451 229 L N 2.435 123.734 121.223 0.127 0.000 2.482 229 L HA 0.786 5.151 4.340 0.041 0.000 0.263 229 L C -1.365 175.383 176.870 -0.202 0.000 0.957 229 L CA -0.286 54.513 54.840 -0.068 0.000 0.836 229 L CB 2.124 44.117 42.059 -0.111 0.000 1.324 229 L HN 0.660 nan 8.230 nan 0.000 0.406 230 S N 4.081 119.588 115.700 -0.320 0.000 2.720 230 S HA 0.702 5.196 4.470 0.041 0.000 0.278 230 S C -1.686 172.751 174.600 -0.272 0.000 1.172 230 S CA -0.401 57.645 58.200 -0.257 0.000 1.019 230 S CB 0.728 63.870 63.200 -0.095 0.000 1.049 230 S HN 0.399 nan 8.310 nan 0.000 0.483 231 F N 4.050 123.899 119.950 -0.169 0.000 2.495 231 F HA 0.571 5.122 4.527 0.040 0.000 0.327 231 F C 0.274 175.808 175.800 -0.443 0.000 1.103 231 F CA -0.913 56.834 58.000 -0.422 0.000 0.949 231 F CB 1.464 40.274 39.000 -0.316 0.000 1.142 231 F HN 0.533 nan 8.300 nan 0.000 0.457 232 H N 3.186 122.004 119.070 -0.421 0.000 2.529 232 H HA 0.561 5.142 4.556 0.040 0.000 0.348 232 H C -0.966 174.042 175.328 -0.533 0.000 1.079 232 H CA -1.200 54.623 56.048 -0.374 0.000 1.198 232 H CB 1.234 30.910 29.762 -0.144 0.000 1.521 232 H HN 0.322 nan 8.280 nan 0.000 0.514 233 F N -0.035 120.026 119.950 0.185 0.000 2.618 233 F HA 0.417 4.968 4.527 0.040 0.000 0.332 233 F C 1.699 177.537 175.800 0.064 0.000 1.061 233 F CA -0.879 57.178 58.000 0.096 0.000 0.974 233 F CB 0.452 39.505 39.000 0.088 0.000 1.310 233 F HN 0.504 nan 8.300 nan 0.000 0.491 234 K N -0.514 120.033 120.400 0.245 0.000 2.209 234 K HA -0.061 4.283 4.320 0.041 0.000 0.204 234 K C 1.498 178.168 176.600 0.117 0.000 1.048 234 K CA 1.913 58.279 56.287 0.131 0.000 0.940 234 K CB -1.374 31.179 32.500 0.088 0.000 0.729 234 K HN 0.663 nan 8.250 nan 0.000 0.451 235 S N -1.869 113.921 115.700 0.151 0.000 2.458 235 S HA 0.449 4.944 4.470 0.041 0.000 0.223 235 S C 1.196 175.870 174.600 0.123 0.000 1.019 235 S CA 0.269 58.530 58.200 0.102 0.000 0.937 235 S CB 0.276 63.509 63.200 0.055 0.000 0.788 235 S HN 1.201 nan 8.310 nan 0.000 0.511 236 G N 0.572 109.493 108.800 0.203 0.000 2.327 236 G HA2 0.433 4.417 3.960 0.041 0.000 0.291 236 G HA3 0.433 4.417 3.960 0.041 0.000 0.291 236 G C -1.320 173.763 174.900 0.305 0.000 1.290 236 G CA -0.304 44.908 45.100 0.187 0.000 0.857 236 G HN 0.809 nan 8.290 nan 0.000 0.520 237 S N -1.627 114.218 115.700 0.242 0.000 2.667 237 S HA 0.847 5.341 4.470 0.041 0.000 0.292 237 S C -1.386 173.400 174.600 0.309 0.000 1.126 237 S CA -0.818 57.550 58.200 0.280 0.000 0.881 237 S CB 2.224 65.495 63.200 0.118 0.000 1.132 237 S HN 1.712 nan 8.310 nan 0.000 0.492 238 L N 0.497 121.912 121.223 0.320 0.000 2.457 238 L HA 0.764 5.129 4.340 0.041 0.000 0.266 238 L C 0.502 177.460 176.870 0.146 0.000 0.979 238 L CA 0.276 55.274 54.840 0.264 0.000 0.857 238 L CB 0.969 43.252 42.059 0.372 0.000 1.213 238 L HN 1.061 nan 8.230 nan 0.000 0.418 239 E N 3.186 123.459 120.200 0.123 0.000 2.340 239 E HA 0.231 4.605 4.350 0.041 0.000 0.194 239 E C 0.019 176.649 176.600 0.051 0.000 0.996 239 E CA 0.771 57.221 56.400 0.083 0.000 0.869 239 E CB -0.167 29.587 29.700 0.090 0.000 0.835 239 E HN 0.710 nan 8.360 nan 0.000 0.493 240 N N -0.822 117.913 118.700 0.058 0.000 2.284 240 N HA 0.418 5.183 4.740 0.041 0.000 0.289 240 N C -1.088 174.445 175.510 0.039 0.000 1.179 240 N CA -0.646 52.430 53.050 0.042 0.000 0.774 240 N CB 2.125 40.633 38.487 0.034 0.000 1.548 240 N HN 0.025 nan 8.380 nan 0.000 0.473 241 V N 2.060 121.984 119.914 0.017 0.000 2.555 241 V HA 0.237 4.381 4.120 0.041 0.000 0.286 241 V C -1.672 174.318 176.094 -0.173 0.000 1.044 241 V CA -0.823 61.432 62.300 -0.076 0.000 1.026 241 V CB 0.279 32.092 31.823 -0.017 0.000 0.981 241 V HN 0.610 nan 8.190 nan 0.000 0.480 242 P HA 0.142 nan 4.420 nan 0.000 0.275 242 P C -0.380 176.784 177.300 -0.227 0.000 1.266 242 P CA -0.703 62.248 63.100 -0.249 0.000 0.793 242 P CB 0.315 31.834 31.700 -0.301 0.000 1.074 243 N N 0.309 118.928 118.700 -0.134 0.000 2.434 243 N HA 0.015 4.779 4.740 0.041 0.000 0.268 243 N C -0.046 175.393 175.510 -0.117 0.000 1.256 243 N CA 0.408 53.401 53.050 -0.095 0.000 0.914 243 N CB -0.192 38.264 38.487 -0.052 0.000 1.088 243 N HN 0.014 nan 8.380 nan 0.000 0.478 244 V N 2.145 121.997 119.914 -0.103 0.000 3.159 244 V HA 0.420 4.564 4.120 0.041 0.000 0.333 244 V C 0.996 177.077 176.094 -0.021 0.000 1.424 244 V CA 0.210 62.457 62.300 -0.089 0.000 1.125 244 V CB -0.683 31.070 31.823 -0.117 0.000 1.075 244 V HN 0.976 nan 8.190 nan 0.000 0.482 245 G N 0.389 109.182 108.800 -0.012 0.000 2.796 245 G HA2 -0.076 3.909 3.960 0.041 0.000 0.571 245 G HA3 -0.076 3.909 3.960 0.041 0.000 0.571 245 G C -0.530 174.385 174.900 0.025 0.000 1.370 245 G CA -0.166 44.940 45.100 0.010 0.000 0.856 245 G HN 0.494 nan 8.290 nan 0.000 0.538 246 V N 0.990 120.924 119.914 0.034 0.000 2.743 246 V HA 0.553 4.697 4.120 0.041 0.000 0.301 246 V C 0.743 176.872 176.094 0.059 0.000 1.057 246 V CA -0.975 61.353 62.300 0.046 0.000 1.006 246 V CB 1.353 33.201 31.823 0.042 0.000 1.024 246 V HN 0.848 nan 8.190 nan 0.000 0.473 247 N N 4.032 122.776 118.700 0.073 0.000 2.395 247 N HA 0.171 4.935 4.740 0.041 0.000 0.246 247 N C -0.726 174.828 175.510 0.073 0.000 1.246 247 N CA 0.469 53.568 53.050 0.082 0.000 0.879 247 N CB 0.283 38.830 38.487 0.098 0.000 1.098 247 N HN 0.558 nan 8.380 nan 0.000 0.444 248 K N 1.454 121.896 120.400 0.069 0.000 2.579 248 K HA 0.208 4.552 4.320 0.041 0.000 0.250 248 K C -0.711 175.924 176.600 0.058 0.000 0.952 248 K CA -0.558 55.766 56.287 0.061 0.000 0.857 248 K CB 0.770 33.301 32.500 0.052 0.000 1.123 248 K HN 0.487 nan 8.250 nan 0.000 0.433 249 N N 2.330 121.070 118.700 0.066 0.000 2.707 249 N HA -0.250 4.515 4.740 0.041 0.000 0.253 249 N C 1.065 176.617 175.510 0.070 0.000 0.998 249 N CA 0.715 53.803 53.050 0.064 0.000 0.751 249 N CB -1.154 37.331 38.487 -0.003 0.000 0.920 249 N HN 0.674 nan 8.380 nan 0.000 0.539 250 I N -3.766 116.855 120.570 0.084 0.000 2.151 250 I HA -0.329 3.866 4.170 0.041 0.000 0.243 250 I C 1.684 177.784 176.117 -0.028 0.000 1.080 250 I CA 1.666 62.977 61.300 0.018 0.000 1.339 250 I CB -0.455 37.538 38.000 -0.012 0.000 1.039 250 I HN 0.063 nan 8.210 nan 0.000 0.409 251 F N 0.966 120.921 119.950 0.009 0.000 2.095 251 F HA -0.201 4.347 4.527 0.036 0.000 0.298 251 F C 2.435 178.225 175.800 -0.017 0.000 1.104 251 F CA 1.870 59.865 58.000 -0.008 0.000 1.232 251 F CB -0.660 38.331 39.000 -0.016 0.000 0.987 251 F HN 0.130 nan 8.300 nan 0.000 0.475 252 L N 0.742 122.051 121.223 0.143 0.000 2.042 252 L HA -0.230 4.134 4.340 0.041 0.000 0.210 252 L C 2.095 178.982 176.870 0.028 0.000 1.076 252 L CA 1.891 56.753 54.840 0.036 0.000 0.749 252 L CB -0.944 41.040 42.059 -0.125 0.000 0.893 252 L HN 0.036 nan 8.230 nan 0.000 0.432 253 K N -0.682 119.730 120.400 0.020 0.000 2.103 253 K HA -0.241 4.104 4.320 0.041 0.000 0.207 253 K C 1.862 178.484 176.600 0.037 0.000 1.048 253 K CA 1.748 58.050 56.287 0.024 0.000 0.930 253 K CB -0.257 32.256 32.500 0.022 0.000 0.716 253 K HN 0.481 nan 8.250 nan 0.000 0.444 254 D N 0.369 120.782 120.400 0.022 0.000 2.117 254 D HA -0.183 4.482 4.640 0.041 0.000 0.198 254 D C 2.026 178.350 176.300 0.039 0.000 0.982 254 D CA 0.996 55.022 54.000 0.045 0.000 0.828 254 D CB 0.154 40.952 40.800 -0.004 0.000 0.967 254 D HN 0.147 nan 8.370 nan 0.000 0.464 255 Q N -0.041 119.780 119.800 0.036 0.000 2.135 255 Q HA -0.264 4.101 4.340 0.041 0.000 0.204 255 Q C 1.887 177.948 176.000 0.100 0.000 0.981 255 Q CA 1.616 57.460 55.803 0.069 0.000 0.856 255 Q CB -0.165 28.655 28.738 0.136 0.000 0.902 255 Q HN 0.232 nan 8.270 nan 0.000 0.425 256 N N 0.249 118.990 118.700 0.068 0.000 2.069 256 N HA -0.162 4.602 4.740 0.041 0.000 0.191 256 N C 1.616 177.141 175.510 0.026 0.000 1.031 256 N CA 1.685 54.760 53.050 0.041 0.000 0.852 256 N CB -0.236 38.274 38.487 0.037 0.000 1.018 256 N HN 0.323 nan 8.380 nan 0.000 0.423 257 I N -0.535 120.081 120.570 0.077 0.000 2.208 257 I HA -0.254 3.940 4.170 0.041 0.000 0.245 257 I C 1.855 178.001 176.117 0.049 0.000 1.097 257 I CA 0.909 62.306 61.300 0.163 0.000 1.363 257 I CB -0.396 37.729 38.000 0.207 0.000 1.051 257 I HN 0.169 nan 8.210 nan 0.000 0.413 258 F N 1.349 121.107 119.950 -0.320 0.000 2.102 258 F HA -0.203 4.347 4.527 0.039 0.000 0.298 258 F C 2.342 177.980 175.800 -0.271 0.000 1.105 258 F CA 1.585 59.310 58.000 -0.459 0.000 1.239 258 F CB -0.470 38.225 39.000 -0.509 0.000 0.991 258 F HN -0.234 nan 8.300 nan 0.000 0.474 259 V N 0.299 120.062 119.914 -0.252 0.000 2.407 259 V HA -0.313 3.832 4.120 0.041 0.000 0.248 259 V C 2.275 178.112 176.094 -0.429 0.000 1.055 259 V CA 2.154 64.227 62.300 -0.378 0.000 1.049 259 V CB -0.770 30.945 31.823 -0.179 0.000 0.662 259 V HN 0.406 nan 8.190 nan 0.000 0.455 260 Q N -0.435 119.157 119.800 -0.347 0.000 2.170 260 Q HA -0.202 4.162 4.340 0.041 0.000 0.203 260 Q C 2.327 178.066 176.000 -0.435 0.000 0.976 260 Q CA 1.374 56.901 55.803 -0.460 0.000 0.858 260 Q CB -0.140 28.220 28.738 -0.630 0.000 0.907 260 Q HN 0.608 nan 8.270 nan 0.000 0.433 261 K N 0.453 120.685 120.400 -0.279 0.000 2.025 261 K HA -0.088 4.257 4.320 0.041 0.000 0.207 261 K C 2.063 178.437 176.600 -0.376 0.000 1.049 261 K CA 0.904 57.078 56.287 -0.188 0.000 0.933 261 K CB -0.129 32.307 32.500 -0.107 0.000 0.714 261 K HN 0.167 nan 8.250 nan 0.000 0.438 262 L N 1.017 121.845 121.223 -0.658 0.000 2.081 262 L HA -0.205 4.160 4.340 0.041 0.000 0.212 262 L C 1.950 178.611 176.870 -0.349 0.000 1.080 262 L CA 1.164 55.569 54.840 -0.726 0.000 0.754 262 L CB -0.393 41.011 42.059 -1.091 0.000 0.893 262 L HN 0.214 nan 8.230 nan 0.000 0.433 263 L N -0.550 120.498 121.223 -0.291 0.000 2.611 263 L HA 0.194 4.559 4.340 0.041 0.000 0.229 263 L C 1.359 178.135 176.870 -0.156 0.000 1.137 263 L CA 0.303 55.040 54.840 -0.172 0.000 0.901 263 L CB -0.445 41.480 42.059 -0.224 0.000 1.098 263 L HN 0.437 nan 8.230 nan 0.000 0.456 264 G N 0.558 109.259 108.800 -0.164 0.000 2.225 264 G HA2 -0.320 3.664 3.960 0.041 0.000 0.267 264 G HA3 -0.320 3.664 3.960 0.041 0.000 0.267 264 G C 0.731 175.551 174.900 -0.135 0.000 1.024 264 G CA 0.343 45.382 45.100 -0.102 0.000 0.784 264 G HN 0.505 nan 8.290 nan 0.000 0.507 265 Q N -1.592 118.041 119.800 -0.277 0.000 2.444 265 Q HA 0.227 4.591 4.340 0.041 0.000 0.206 265 Q C 0.243 176.029 176.000 -0.357 0.000 0.948 265 Q CA 0.343 55.938 55.803 -0.348 0.000 0.946 265 Q CB 0.198 28.644 28.738 -0.487 0.000 1.027 265 Q HN 0.561 nan 8.270 nan 0.000 0.513 266 F N 0.167 120.090 119.950 -0.045 0.000 2.432 266 F HA 0.200 4.750 4.527 0.039 0.000 0.329 266 F C 0.889 176.681 175.800 -0.013 0.000 1.076 266 F CA -1.413 56.572 58.000 -0.025 0.000 1.018 266 F CB 1.095 40.086 39.000 -0.014 0.000 1.201 266 F HN -0.193 nan 8.300 nan 0.000 0.489 267 S N 0.410 116.239 115.700 0.214 0.000 2.614 267 S HA 0.440 4.935 4.470 0.041 0.000 0.265 267 S C 1.024 175.677 174.600 0.088 0.000 1.303 267 S CA -0.045 58.220 58.200 0.108 0.000 1.000 267 S CB 1.093 64.336 63.200 0.072 0.000 0.935 267 S HN 0.763 nan 8.310 nan 0.000 0.551 268 E N 1.375 121.610 120.200 0.058 0.000 2.038 268 E HA -0.106 4.269 4.350 0.041 0.000 0.195 268 E C 2.417 179.031 176.600 0.023 0.000 1.000 268 E CA 2.394 58.821 56.400 0.044 0.000 0.803 268 E CB -2.001 27.719 29.700 0.034 0.000 0.750 268 E HN 1.016 nan 8.360 nan 0.000 0.448 269 K N 0.887 121.295 120.400 0.013 0.000 2.059 269 K HA -0.297 4.047 4.320 0.041 0.000 0.212 269 K C 2.175 178.762 176.600 -0.022 0.000 1.050 269 K CA 2.130 58.413 56.287 -0.007 0.000 0.927 269 K CB -0.929 31.568 32.500 -0.006 0.000 0.714 269 K HN 0.732 nan 8.250 nan 0.000 0.447 270 E N -0.021 120.171 120.200 -0.014 0.000 2.047 270 E HA -0.006 4.369 4.350 0.041 0.000 0.191 270 E C 2.277 178.828 176.600 -0.081 0.000 0.987 270 E CA 1.104 57.468 56.400 -0.060 0.000 0.799 270 E CB -0.199 29.465 29.700 -0.060 0.000 0.752 270 E HN 0.479 nan 8.360 nan 0.000 0.449 271 L N 0.769 121.976 121.223 -0.026 0.000 2.079 271 L HA -0.212 4.152 4.340 0.041 0.000 0.210 271 L C 2.582 179.441 176.870 -0.017 0.000 1.081 271 L CA 1.019 55.865 54.840 0.010 0.000 0.752 271 L CB -0.531 41.584 42.059 0.093 0.000 0.896 271 L HN 0.159 nan 8.230 nan 0.000 0.433 272 A N 0.202 123.002 122.820 -0.034 0.000 1.858 272 A HA -0.213 4.131 4.320 0.041 0.000 0.216 272 A C 2.579 180.095 177.584 -0.113 0.000 1.190 272 A CA 1.893 53.884 52.037 -0.076 0.000 0.617 272 A CB -0.902 18.065 19.000 -0.055 0.000 0.827 272 A HN 0.391 nan 8.150 nan 0.000 0.443 273 A N -0.596 122.165 122.820 -0.098 0.000 1.917 273 A HA -0.258 4.087 4.320 0.041 0.000 0.219 273 A C 2.071 179.576 177.584 -0.133 0.000 1.182 273 A CA 2.031 54.001 52.037 -0.112 0.000 0.633 273 A CB -0.603 18.336 19.000 -0.101 0.000 0.819 273 A HN 0.690 nan 8.150 nan 0.000 0.448 274 E N -0.353 119.771 120.200 -0.127 0.000 2.047 274 E HA -0.202 4.172 4.350 0.041 0.000 0.191 274 E C 2.498 179.010 176.600 -0.147 0.000 0.987 274 E CA 1.651 57.980 56.400 -0.119 0.000 0.799 274 E CB -0.221 29.433 29.700 -0.076 0.000 0.752 274 E HN 0.574 nan 8.360 nan 0.000 0.449 275 K N 1.876 122.130 120.400 -0.244 0.000 2.044 275 K HA -0.236 4.109 4.320 0.041 0.000 0.210 275 K C 1.893 178.244 176.600 -0.414 0.000 1.049 275 K CA 1.977 57.907 56.287 -0.596 0.000 0.927 275 K CB -0.829 31.126 32.500 -0.907 0.000 0.713 275 K HN 0.160 nan 8.250 nan 0.000 0.443 276 K N 0.120 120.356 120.400 -0.273 0.000 2.032 276 K HA -0.214 4.130 4.320 0.041 0.000 0.209 276 K C 2.522 179.049 176.600 -0.123 0.000 1.048 276 K CA 1.827 58.002 56.287 -0.187 0.000 0.927 276 K CB -0.162 32.247 32.500 -0.152 0.000 0.712 276 K HN 0.435 nan 8.250 nan 0.000 0.441 277 R N 0.742 121.166 120.500 -0.125 0.000 2.066 277 R HA -0.104 4.260 4.340 0.041 0.000 0.232 277 R C 2.289 178.560 176.300 -0.048 0.000 1.131 277 R CA 1.586 57.637 56.100 -0.082 0.000 0.955 277 R CB -0.327 29.896 30.300 -0.129 0.000 0.851 277 R HN 0.248 nan 8.270 nan 0.000 0.432 278 I N 1.130 121.654 120.570 -0.076 0.000 2.127 278 I HA -0.333 3.861 4.170 0.041 0.000 0.241 278 I C 2.264 178.403 176.117 0.036 0.000 1.075 278 I CA 1.407 62.710 61.300 0.004 0.000 1.334 278 I CB -0.236 37.842 38.000 0.130 0.000 1.040 278 I HN 0.247 nan 8.210 nan 0.000 0.405 279 L N -0.475 120.732 121.223 -0.027 0.000 2.083 279 L HA -0.254 4.110 4.340 0.041 0.000 0.209 279 L C 2.684 179.575 176.870 0.035 0.000 1.083 279 L CA 1.359 56.197 54.840 -0.004 0.000 0.752 279 L CB -0.956 41.049 42.059 -0.091 0.000 0.899 279 L HN 0.304 nan 8.230 nan 0.000 0.433 280 H N -0.417 118.617 119.070 -0.061 0.000 2.353 280 H HA -0.209 4.371 4.556 0.040 0.000 0.298 280 H C 2.271 177.579 175.328 -0.034 0.000 1.103 280 H CA 2.138 58.158 56.048 -0.047 0.000 1.293 280 H CB -0.198 29.526 29.762 -0.063 0.000 1.372 280 H HN 0.326 nan 8.280 nan 0.000 0.501 281 C N -0.298 118.967 119.300 -0.059 0.000 2.476 281 C HA -0.017 4.467 4.460 0.041 0.000 0.278 281 C C 2.959 177.890 174.990 -0.097 0.000 1.274 281 C CA 0.677 59.624 59.018 -0.118 0.000 1.713 281 C CB -1.082 26.616 27.740 -0.070 0.000 2.039 281 C HN 0.540 nan 8.230 nan 0.000 0.484 282 L N 1.251 122.474 121.223 0.002 0.000 2.013 282 L HA -0.117 4.248 4.340 0.041 0.000 0.212 282 L C 2.828 179.716 176.870 0.031 0.000 1.073 282 L CA 1.889 56.773 54.840 0.074 0.000 0.753 282 L CB -1.318 40.860 42.059 0.198 0.000 0.890 282 L HN 0.529 nan 8.230 nan 0.000 0.432 283 G N 0.118 108.917 108.800 -0.002 0.000 2.476 283 G HA2 -0.243 3.742 3.960 0.041 0.000 0.218 283 G HA3 -0.243 3.742 3.960 0.041 0.000 0.218 283 G C 1.619 176.477 174.900 -0.070 0.000 1.164 283 G CA 0.760 45.848 45.100 -0.020 0.000 0.768 283 G HN 0.224 nan 8.290 nan 0.000 0.560 284 L N 0.591 121.716 121.223 -0.162 0.000 2.017 284 L HA -0.103 4.261 4.340 0.041 0.000 0.208 284 L C 3.486 180.307 176.870 -0.082 0.000 1.073 284 L CA 1.093 55.854 54.840 -0.133 0.000 0.745 284 L CB -0.609 41.342 42.059 -0.180 0.000 0.894 284 L HN 0.342 nan 8.230 nan 0.000 0.432 285 A N 0.350 123.053 122.820 -0.195 0.000 1.927 285 A HA -0.319 4.026 4.320 0.041 0.000 0.220 285 A C 2.386 179.844 177.584 -0.210 0.000 1.185 285 A CA 2.584 54.359 52.037 -0.437 0.000 0.639 285 A CB -0.933 17.274 19.000 -1.321 0.000 0.820 285 A HN 0.497 nan 8.150 nan 0.000 0.451 286 E N -1.224 118.977 120.200 0.002 0.000 2.028 286 E HA -0.112 4.263 4.350 0.041 0.000 0.191 286 E C 2.103 178.747 176.600 0.074 0.000 0.988 286 E CA 2.456 58.975 56.400 0.198 0.000 0.799 286 E CB -1.496 28.327 29.700 0.206 0.000 0.755 286 E HN 0.949 nan 8.360 nan 0.000 0.447 287 E N 0.582 120.801 120.200 0.033 0.000 2.118 287 E HA -0.106 4.268 4.350 0.041 0.000 0.195 287 E C 2.104 178.718 176.600 0.024 0.000 0.992 287 E CA 1.426 57.837 56.400 0.019 0.000 0.804 287 E CB -0.727 28.977 29.700 0.007 0.000 0.741 287 E HN 0.690 nan 8.360 nan 0.000 0.458 288 I N -0.079 120.518 120.570 0.045 0.000 2.202 288 I HA -0.258 3.936 4.170 0.041 0.000 0.242 288 I C 3.043 179.199 176.117 0.065 0.000 1.091 288 I CA 1.742 63.092 61.300 0.083 0.000 1.368 288 I CB -0.286 37.795 38.000 0.136 0.000 1.058 288 I HN 0.393 nan 8.210 nan 0.000 0.410 289 Q N 1.477 121.273 119.800 -0.007 0.000 2.096 289 Q HA -0.251 4.114 4.340 0.041 0.000 0.204 289 Q C 2.165 178.007 176.000 -0.263 0.000 0.982 289 Q CA 1.762 57.301 55.803 -0.440 0.000 0.850 289 Q CB 0.096 28.528 28.738 -0.510 0.000 0.901 289 Q HN 0.391 nan 8.270 nan 0.000 0.422 290 K N -0.709 119.624 120.400 -0.111 0.000 1.988 290 K HA -0.222 4.122 4.320 0.041 0.000 0.221 290 K C 1.637 178.208 176.600 -0.048 0.000 1.053 290 K CA 1.824 58.071 56.287 -0.066 0.000 0.959 290 K CB -1.060 31.425 32.500 -0.024 0.000 0.728 290 K HN 0.320 nan 8.250 nan 0.000 0.447 291 Y N 0.000 120.290 120.300 -0.017 0.000 2.660 291 Y HA 0.000 4.574 4.550 0.041 0.000 0.201 291 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 291 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 291 Y HN 0.000 nan 8.280 nan 0.000 0.758