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 1ysl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTIGIDKISF FVPPYYIDMT ALAEARNVDP GKFHIGIGQD QMAVNPISQD DATA SEQUENCE IVTFAANAAE AILTKEDKEA IDMVIVGTES SIDESKAAAV VLHRLMGIQP DATA SEQUENCE FARSFEIKEA XYGATAGLQL AKNHVALHPD KKVLVVAADI AKYGLNSGGE DATA SEQUENCE PTQGAGAVAM LVASEPRILA LKEDNVMLTQ DIYDFWRPTG HPYPMVDGPL DATA SEQUENCE SNETYIQSFA QVWDEHKKRT GLDFADYDAL AFHIPYTKMG KKALLAKISD DATA SEQUENCE QTEAEQERIL ARYEESIIYS RRVGNLYTGS LYLGLISLLE NATTLTAGNQ DATA SEQUENCE IGLFSYGSGA VAEFFTGELV AGYQNHLQKE THLALLDNRT ELSIAEYEAM DATA SEQUENCE FAETLDTDID QTLEDELKYS ISAINNTVRS YRN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 T N 2.708 117.268 114.554 0.010 0.000 2.899 2 T HA 0.890 5.240 4.350 0.001 0.000 0.284 2 T C -0.119 174.591 174.700 0.016 0.000 1.004 2 T CA -0.738 61.372 62.100 0.016 0.000 1.043 2 T CB 1.034 69.915 68.868 0.021 0.000 1.013 2 T HN 0.535 nan 8.240 nan 0.000 0.518 3 I N 1.097 121.680 120.570 0.023 0.000 2.619 3 I HA 0.800 4.971 4.170 0.001 0.000 0.292 3 I C 0.627 176.765 176.117 0.035 0.000 1.100 3 I CA -0.385 60.929 61.300 0.024 0.000 1.043 3 I CB 1.262 39.275 38.000 0.021 0.000 1.239 3 I HN 1.164 nan 8.210 nan 0.000 0.420 4 G N 5.269 114.090 108.800 0.034 0.000 2.360 4 G HA2 0.337 4.297 3.960 0.001 0.000 0.276 4 G HA3 0.337 4.297 3.960 0.001 0.000 0.276 4 G C -1.430 173.493 174.900 0.038 0.000 1.256 4 G CA -0.828 44.299 45.100 0.045 0.000 0.890 4 G HN 0.361 nan 8.290 nan 0.000 0.486 5 I N 1.513 122.114 120.570 0.052 0.000 2.363 5 I HA 0.193 4.363 4.170 0.001 0.000 0.292 5 I C 0.860 177.002 176.117 0.042 0.000 1.075 5 I CA 0.076 61.405 61.300 0.049 0.000 1.333 5 I CB 1.417 39.464 38.000 0.078 0.000 1.415 5 I HN 0.660 nan 8.210 nan 0.000 0.502 6 D N 5.612 126.027 120.400 0.026 0.000 2.216 6 D HA 0.071 4.712 4.640 0.001 0.000 0.208 6 D C 0.151 176.466 176.300 0.025 0.000 0.960 6 D CA 1.243 55.247 54.000 0.006 0.000 0.861 6 D CB 0.546 41.342 40.800 -0.008 0.000 0.985 6 D HN 0.393 nan 8.370 nan 0.000 0.493 7 K N -0.134 120.294 120.400 0.047 0.000 2.527 7 K HA 0.502 4.823 4.320 0.001 0.000 0.260 7 K C -1.518 175.133 176.600 0.085 0.000 0.937 7 K CA -0.761 55.571 56.287 0.074 0.000 0.826 7 K CB 2.967 35.502 32.500 0.059 0.000 1.359 7 K HN -0.016 nan 8.250 nan 0.000 0.434 8 I N 0.507 121.152 120.570 0.125 0.000 2.722 8 I HA 0.448 4.618 4.170 0.001 0.000 0.292 8 I C -1.728 174.520 176.117 0.219 0.000 1.267 8 I CA -0.131 61.260 61.300 0.152 0.000 1.036 8 I CB 2.140 40.246 38.000 0.176 0.000 1.281 8 I HN 0.637 nan 8.210 nan 0.000 0.423 9 S N 5.697 121.534 115.700 0.228 0.000 2.570 9 S HA 0.748 5.218 4.470 0.001 0.000 0.270 9 S C -1.431 173.334 174.600 0.275 0.000 1.149 9 S CA -0.536 57.864 58.200 0.333 0.000 0.837 9 S CB 1.462 64.801 63.200 0.230 0.000 1.124 9 S HN 0.558 nan 8.310 nan 0.000 0.465 10 F N 1.608 121.613 119.950 0.091 0.000 2.579 10 F HA 0.935 5.463 4.527 0.001 0.000 0.324 10 F C -1.454 174.383 175.800 0.063 0.000 1.058 10 F CA -1.337 56.645 58.000 -0.030 0.000 0.944 10 F CB 1.048 39.915 39.000 -0.222 0.000 1.245 10 F HN 0.522 nan 8.300 nan 0.000 0.477 11 F N 3.008 123.045 119.950 0.144 0.000 2.569 11 F HA 0.734 5.261 4.527 0.001 0.000 0.312 11 F C -1.517 174.297 175.800 0.023 0.000 1.109 11 F CA -0.935 57.081 58.000 0.027 0.000 0.919 11 F CB 1.986 41.012 39.000 0.044 0.000 1.211 11 F HN 0.700 nan 8.300 nan 0.000 0.446 12 V N 2.955 122.377 119.914 -0.820 0.000 2.962 12 V HA 0.772 4.893 4.120 0.001 0.000 0.313 12 V C -2.790 172.765 176.094 -0.899 0.000 1.099 12 V CA -2.473 59.425 62.300 -0.669 0.000 0.971 12 V CB 1.665 33.297 31.823 -0.319 0.000 1.028 12 V HN 0.653 nan 8.190 nan 0.000 0.430 13 P HA 0.225 nan 4.420 nan 0.000 0.270 13 P C -2.333 174.849 177.300 -0.196 0.000 1.227 13 P CA -1.154 61.888 63.100 -0.097 0.000 0.788 13 P CB 0.006 31.826 31.700 0.200 0.000 0.926 14 P HA 0.099 nan 4.420 nan 0.000 0.255 14 P C -0.865 176.111 177.300 -0.539 0.000 1.427 14 P CA 0.503 63.353 63.100 -0.417 0.000 0.863 14 P CB -0.307 31.119 31.700 -0.457 0.000 1.444 15 Y N 0.255 120.621 120.300 0.110 0.000 2.576 15 Y HA 0.567 5.118 4.550 0.001 0.000 0.346 15 Y C 0.149 176.162 175.900 0.188 0.000 1.018 15 Y CA -1.179 56.994 58.100 0.121 0.000 1.050 15 Y CB 1.563 40.086 38.460 0.104 0.000 1.280 15 Y HN -0.057 nan 8.280 nan 0.000 0.474 16 Y N 0.090 120.508 120.300 0.197 0.000 2.702 16 Y HA 0.791 5.341 4.550 0.001 0.000 0.336 16 Y C -1.988 173.942 175.900 0.050 0.000 1.203 16 Y CA -2.187 55.963 58.100 0.084 0.000 1.072 16 Y CB 1.040 39.515 38.460 0.026 0.000 1.327 16 Y HN 0.565 nan 8.280 nan 0.000 0.456 17 I N -0.055 120.529 120.570 0.022 0.000 2.647 17 I HA 0.631 4.801 4.170 0.001 0.000 0.295 17 I C -1.193 174.977 176.117 0.088 0.000 1.078 17 I CA -0.885 60.335 61.300 -0.134 0.000 1.048 17 I CB 2.105 39.943 38.000 -0.271 0.000 1.239 17 I HN 0.733 nan 8.210 nan 0.000 0.421 18 D N 4.776 125.231 120.400 0.091 0.000 2.389 18 D HA 0.207 4.847 4.640 0.001 0.000 0.247 18 D C 1.025 177.375 176.300 0.084 0.000 1.128 18 D CA -0.333 53.776 54.000 0.182 0.000 0.884 18 D CB 1.028 41.940 40.800 0.187 0.000 1.194 18 D HN 0.523 nan 8.370 nan 0.000 0.441 19 M N 2.097 121.743 119.600 0.077 0.000 2.296 19 M HA -0.089 4.391 4.480 0.001 0.000 0.265 19 M C 1.832 178.183 176.300 0.085 0.000 1.064 19 M CA 1.075 56.379 55.300 0.005 0.000 1.109 19 M CB -1.057 31.422 32.600 -0.202 0.000 1.396 19 M HN 0.463 nan 8.290 nan 0.000 0.430 20 T N 1.117 115.786 114.554 0.190 0.000 2.777 20 T HA -0.005 4.345 4.350 0.001 0.000 0.266 20 T C 1.936 176.695 174.700 0.098 0.000 1.040 20 T CA 1.507 63.732 62.100 0.208 0.000 1.141 20 T CB -0.163 68.860 68.868 0.258 0.000 0.868 20 T HN 0.475 nan 8.240 nan 0.000 0.444 21 A N 1.225 124.096 122.820 0.085 0.000 1.902 21 A HA -0.014 4.306 4.320 0.001 0.000 0.217 21 A C 2.223 179.832 177.584 0.041 0.000 1.181 21 A CA 1.269 53.333 52.037 0.046 0.000 0.623 21 A CB -0.788 18.228 19.000 0.026 0.000 0.818 21 A HN 0.415 nan 8.150 nan 0.000 0.443 22 L N -0.305 120.949 121.223 0.052 0.000 2.056 22 L HA -0.033 4.307 4.340 0.001 0.000 0.207 22 L C 2.686 179.664 176.870 0.181 0.000 1.078 22 L CA 2.105 56.993 54.840 0.080 0.000 0.749 22 L CB -0.734 41.339 42.059 0.023 0.000 0.901 22 L HN 0.341 nan 8.230 nan 0.000 0.433 23 A N -0.575 122.349 122.820 0.172 0.000 1.883 23 A HA -0.256 4.064 4.320 0.001 0.000 0.217 23 A C 2.144 179.679 177.584 -0.080 0.000 1.186 23 A CA 1.995 53.960 52.037 -0.121 0.000 0.624 23 A CB -0.709 18.060 19.000 -0.384 0.000 0.822 23 A HN 0.625 nan 8.150 nan 0.000 0.444 24 E N -0.277 119.904 120.200 -0.032 0.000 2.110 24 E HA -0.101 4.249 4.350 0.001 0.000 0.193 24 E C 2.258 178.854 176.600 -0.007 0.000 0.988 24 E CA 0.942 57.328 56.400 -0.024 0.000 0.804 24 E CB -0.308 29.389 29.700 -0.006 0.000 0.745 24 E HN 0.628 nan 8.360 nan 0.000 0.458 25 A N 1.359 124.190 122.820 0.017 0.000 1.969 25 A HA -0.109 4.212 4.320 0.001 0.000 0.218 25 A C 1.856 179.453 177.584 0.022 0.000 1.169 25 A CA 0.946 52.998 52.037 0.025 0.000 0.635 25 A CB -0.079 18.949 19.000 0.047 0.000 0.810 25 A HN -0.013 nan 8.150 nan 0.000 0.445 26 R N 0.239 120.757 120.500 0.030 0.000 2.391 26 R HA 0.069 4.409 4.340 0.001 0.000 0.249 26 R C -0.382 175.909 176.300 -0.017 0.000 0.957 26 R CA -0.012 56.103 56.100 0.026 0.000 1.093 26 R CB -0.679 29.675 30.300 0.090 0.000 1.156 26 R HN 0.587 nan 8.270 nan 0.000 0.526 27 N N 0.580 119.261 118.700 -0.031 0.000 2.716 27 N HA -0.153 4.588 4.740 0.001 0.000 0.250 27 N C -0.070 175.395 175.510 -0.074 0.000 1.033 27 N CA 1.270 54.293 53.050 -0.045 0.000 0.727 27 N CB -1.490 36.978 38.487 -0.030 0.000 0.950 27 N HN 0.225 nan 8.380 nan 0.000 0.541 28 V N -4.050 115.790 119.914 -0.124 0.000 3.074 28 V HA 0.533 4.653 4.120 0.001 0.000 0.314 28 V C 0.384 176.351 176.094 -0.212 0.000 1.117 28 V CA -1.267 60.925 62.300 -0.180 0.000 1.014 28 V CB 2.038 33.702 31.823 -0.265 0.000 1.057 28 V HN 0.055 nan 8.190 nan 0.000 0.438 29 D N 3.187 123.467 120.400 -0.200 0.000 2.472 29 D HA 0.212 4.852 4.640 0.001 0.000 0.248 29 D C -1.358 174.806 176.300 -0.226 0.000 1.174 29 D CA -0.948 52.952 54.000 -0.167 0.000 0.883 29 D CB 1.147 41.873 40.800 -0.124 0.000 1.149 29 D HN 0.566 nan 8.370 nan 0.000 0.488 30 P HA -0.098 nan 4.420 nan 0.000 0.235 30 P C 0.613 177.909 177.300 -0.006 0.000 1.166 30 P CA 0.673 63.717 63.100 -0.094 0.000 0.760 30 P CB 0.123 31.813 31.700 -0.017 0.000 0.815 31 G N 0.083 108.842 108.800 -0.069 0.000 3.215 31 G HA2 -0.008 3.952 3.960 0.001 0.000 0.236 31 G HA3 -0.008 3.952 3.960 0.001 0.000 0.236 31 G C 1.178 176.051 174.900 -0.046 0.000 1.029 31 G CA -0.101 45.025 45.100 0.043 0.000 0.909 31 G HN 0.363 nan 8.290 nan 0.000 0.543 32 K N 0.053 120.327 120.400 -0.209 0.000 2.504 32 K HA 0.186 4.506 4.320 0.001 0.000 0.195 32 K C 1.220 177.804 176.600 -0.027 0.000 1.036 32 K CA 0.561 56.755 56.287 -0.155 0.000 0.984 32 K CB -0.317 32.053 32.500 -0.218 0.000 0.788 32 K HN 0.377 nan 8.250 nan 0.000 0.488 33 F N 0.258 120.122 119.950 -0.143 0.000 2.374 33 F HA 0.051 4.579 4.527 0.001 0.000 0.291 33 F C 2.367 178.037 175.800 -0.217 0.000 1.084 33 F CA -0.319 57.546 58.000 -0.226 0.000 1.413 33 F CB 0.007 38.814 39.000 -0.322 0.000 1.099 33 F HN 0.103 nan 8.300 nan 0.000 0.534 34 H N 0.371 119.522 119.070 0.135 0.000 2.389 34 H HA -0.014 4.543 4.556 0.001 0.000 0.299 34 H C 2.071 177.426 175.328 0.044 0.000 1.081 34 H CA 1.599 57.687 56.048 0.067 0.000 1.345 34 H CB 0.086 29.868 29.762 0.033 0.000 1.393 34 H HN 0.335 nan 8.280 nan 0.000 0.520 35 I N -1.267 119.388 120.570 0.143 0.000 3.718 35 I HA 0.120 4.290 4.170 0.001 0.000 0.297 35 I C 2.627 178.783 176.117 0.066 0.000 1.220 35 I CA 0.574 61.925 61.300 0.085 0.000 1.381 35 I CB -0.101 37.933 38.000 0.057 0.000 1.238 35 I HN 0.069 nan 8.210 nan 0.000 0.448 36 G N 2.972 111.807 108.800 0.058 0.000 2.484 36 G HA2 -0.191 3.769 3.960 0.001 0.000 0.215 36 G HA3 -0.191 3.769 3.960 0.001 0.000 0.215 36 G C 1.613 176.558 174.900 0.074 0.000 1.219 36 G CA 1.262 46.392 45.100 0.051 0.000 0.791 36 G HN 0.513 nan 8.290 nan 0.000 0.550 37 I N -2.921 117.683 120.570 0.057 0.000 3.462 37 I HA 0.453 4.624 4.170 0.001 0.000 0.290 37 I C 1.440 177.653 176.117 0.160 0.000 1.236 37 I CA 0.685 62.023 61.300 0.063 0.000 1.418 37 I CB 0.176 38.009 38.000 -0.279 0.000 1.102 37 I HN 0.372 nan 8.210 nan 0.000 0.441 38 G N 2.161 111.018 108.800 0.094 0.000 2.303 38 G HA2 -0.157 3.803 3.960 0.001 0.000 0.260 38 G HA3 -0.157 3.803 3.960 0.001 0.000 0.260 38 G C -0.442 174.489 174.900 0.051 0.000 1.106 38 G CA -0.251 44.899 45.100 0.084 0.000 0.900 38 G HN 0.486 nan 8.290 nan 0.000 0.495 39 Q N -0.539 119.271 119.800 0.016 0.000 2.375 39 Q HA 0.500 4.841 4.340 0.001 0.000 0.271 39 Q C 0.020 176.006 176.000 -0.023 0.000 1.074 39 Q CA -0.758 55.030 55.803 -0.026 0.000 0.808 39 Q CB 2.061 30.741 28.738 -0.097 0.000 1.327 39 Q HN 0.264 nan 8.270 nan 0.000 0.441 40 D N 0.270 120.687 120.400 0.028 0.000 2.597 40 D HA 0.069 4.710 4.640 0.001 0.000 0.261 40 D C -0.227 176.117 176.300 0.074 0.000 1.023 40 D CA 0.667 54.744 54.000 0.127 0.000 0.927 40 D CB 1.156 42.055 40.800 0.165 0.000 1.168 40 D HN 0.392 nan 8.370 nan 0.000 0.491 41 Q N 0.264 120.066 119.800 0.004 0.000 2.331 41 Q HA 0.487 4.827 4.340 0.001 0.000 0.272 41 Q C -0.986 175.007 176.000 -0.011 0.000 1.062 41 Q CA -0.322 55.490 55.803 0.015 0.000 0.806 41 Q CB 3.425 32.069 28.738 -0.157 0.000 1.312 41 Q HN 0.003 nan 8.270 nan 0.000 0.431 42 M N 1.858 121.479 119.600 0.036 0.000 2.227 42 M HA 0.658 5.139 4.480 0.001 0.000 0.335 42 M C -1.063 175.279 176.300 0.070 0.000 1.053 42 M CA -0.551 54.746 55.300 -0.005 0.000 0.973 42 M CB 1.229 33.778 32.600 -0.086 0.000 1.623 42 M HN 0.815 nan 8.290 nan 0.000 0.434 43 A N 4.737 127.579 122.820 0.037 0.000 2.440 43 A HA 0.587 4.908 4.320 0.001 0.000 0.251 43 A C -0.814 176.848 177.584 0.131 0.000 1.089 43 A CA -0.369 51.707 52.037 0.064 0.000 0.779 43 A CB 0.232 19.206 19.000 -0.045 0.000 1.022 43 A HN 0.711 nan 8.150 nan 0.000 0.492 44 V N 2.870 122.913 119.914 0.215 0.000 2.841 44 V HA 0.515 4.636 4.120 0.001 0.000 0.310 44 V C -0.523 175.779 176.094 0.347 0.000 1.090 44 V CA -0.644 61.832 62.300 0.294 0.000 0.930 44 V CB 2.240 34.276 31.823 0.356 0.000 1.014 44 V HN 1.166 nan 8.190 nan 0.000 0.425 45 N N 3.363 122.260 118.700 0.328 0.000 2.229 45 N HA 0.758 5.499 4.740 0.001 0.000 0.298 45 N C -3.117 172.530 175.510 0.229 0.000 1.114 45 N CA -1.560 51.725 53.050 0.392 0.000 0.776 45 N CB 2.891 41.710 38.487 0.553 0.000 1.501 45 N HN 0.388 nan 8.380 nan 0.000 0.474 46 P HA 0.176 nan 4.420 nan 0.000 0.276 46 P C 0.942 178.283 177.300 0.068 0.000 1.252 46 P CA -0.650 62.497 63.100 0.078 0.000 0.802 46 P CB 1.133 32.877 31.700 0.074 0.000 1.035 47 I N -1.096 119.482 120.570 0.014 0.000 2.850 47 I HA -0.161 4.010 4.170 0.001 0.000 0.266 47 I C 1.405 177.520 176.117 -0.002 0.000 1.257 47 I CA 1.474 62.768 61.300 -0.009 0.000 1.465 47 I CB -1.054 36.927 38.000 -0.031 0.000 1.091 47 I HN 0.154 nan 8.210 nan 0.000 0.467 48 S N -0.454 115.262 115.700 0.026 0.000 2.603 48 S HA 0.148 4.618 4.470 0.001 0.000 0.220 48 S C 0.580 175.202 174.600 0.036 0.000 0.967 48 S CA -0.268 57.947 58.200 0.025 0.000 0.920 48 S CB -0.352 62.877 63.200 0.048 0.000 0.773 48 S HN 0.669 nan 8.310 nan 0.000 0.529 49 Q N 1.608 121.422 119.800 0.023 0.000 2.321 49 Q HA 0.497 4.837 4.340 0.001 0.000 0.270 49 Q C -1.436 174.409 176.000 -0.257 0.000 1.032 49 Q CA -0.722 55.031 55.803 -0.084 0.000 0.784 49 Q CB 1.817 30.584 28.738 0.047 0.000 1.264 49 Q HN 0.495 nan 8.270 nan 0.000 0.448 50 D N 0.728 120.911 120.400 -0.362 0.000 2.727 50 D HA 0.233 4.873 4.640 0.001 0.000 0.264 50 D C 0.998 177.012 176.300 -0.477 0.000 1.101 50 D CA -0.824 52.992 54.000 -0.306 0.000 1.122 50 D CB 0.218 40.983 40.800 -0.058 0.000 1.390 50 D HN 0.526 nan 8.370 nan 0.000 0.606 51 I N -1.488 118.982 120.570 -0.167 0.000 2.423 51 I HA -0.164 4.007 4.170 0.001 0.000 0.254 51 I C 1.496 177.545 176.117 -0.113 0.000 1.151 51 I CA 0.791 62.063 61.300 -0.046 0.000 1.421 51 I CB -0.447 37.583 38.000 0.050 0.000 1.079 51 I HN 0.117 nan 8.210 nan 0.000 0.431 52 V N 1.669 121.468 119.914 -0.191 0.000 2.358 52 V HA -0.216 3.905 4.120 0.001 0.000 0.246 52 V C 2.697 178.573 176.094 -0.364 0.000 1.047 52 V CA 2.568 64.669 62.300 -0.331 0.000 1.035 52 V CB -1.071 30.397 31.823 -0.592 0.000 0.658 52 V HN 0.512 nan 8.190 nan 0.000 0.452 53 T N 0.718 115.082 114.554 -0.316 0.000 2.665 53 T HA -0.188 4.163 4.350 0.001 0.000 0.268 53 T C 1.684 176.296 174.700 -0.147 0.000 1.035 53 T CA 2.018 63.988 62.100 -0.217 0.000 1.151 53 T CB -0.392 68.331 68.868 -0.241 0.000 0.862 53 T HN 0.353 nan 8.240 nan 0.000 0.438 54 F N 1.639 121.587 119.950 -0.003 0.000 2.146 54 F HA 0.202 4.729 4.527 0.001 0.000 0.298 54 F C 2.712 178.472 175.800 -0.067 0.000 1.096 54 F CA -0.020 58.016 58.000 0.059 0.000 1.275 54 F CB -1.555 37.577 39.000 0.219 0.000 1.008 54 F HN 0.144 nan 8.300 nan 0.000 0.480 55 A N 0.283 123.149 122.820 0.077 0.000 1.908 55 A HA -0.068 4.253 4.320 0.001 0.000 0.218 55 A C 2.487 179.957 177.584 -0.190 0.000 1.181 55 A CA 2.068 54.080 52.037 -0.041 0.000 0.627 55 A CB -1.307 17.640 19.000 -0.088 0.000 0.818 55 A HN 0.298 nan 8.150 nan 0.000 0.445 56 A N 0.065 122.669 122.820 -0.359 0.000 1.877 56 A HA -0.201 4.120 4.320 0.001 0.000 0.216 56 A C 2.022 179.285 177.584 -0.534 0.000 1.186 56 A CA 1.676 53.321 52.037 -0.652 0.000 0.620 56 A CB -0.653 17.611 19.000 -1.228 0.000 0.822 56 A HN 0.585 nan 8.150 nan 0.000 0.443 57 N N 0.243 118.692 118.700 -0.418 0.000 2.120 57 N HA -0.127 4.614 4.740 0.001 0.000 0.188 57 N C 1.998 177.372 175.510 -0.226 0.000 1.024 57 N CA 1.493 54.295 53.050 -0.413 0.000 0.852 57 N CB -0.405 37.325 38.487 -1.262 0.000 1.003 57 N HN 0.467 nan 8.380 nan 0.000 0.424 58 A N 1.159 123.912 122.820 -0.111 0.000 1.902 58 A HA 0.013 4.334 4.320 0.001 0.000 0.217 58 A C 2.379 179.961 177.584 -0.004 0.000 1.181 58 A CA 1.878 53.945 52.037 0.050 0.000 0.623 58 A CB -0.708 18.371 19.000 0.131 0.000 0.818 58 A HN 0.334 nan 8.150 nan 0.000 0.443 59 A N -0.455 122.323 122.820 -0.070 0.000 1.930 59 A HA -0.146 4.175 4.320 0.001 0.000 0.217 59 A C 1.983 179.524 177.584 -0.072 0.000 1.175 59 A CA 1.738 53.728 52.037 -0.079 0.000 0.627 59 A CB -0.530 18.391 19.000 -0.132 0.000 0.815 59 A HN 0.662 nan 8.150 nan 0.000 0.443 60 E N 0.006 120.151 120.200 -0.090 0.000 2.160 60 E HA -0.140 4.210 4.350 0.001 0.000 0.195 60 E C 1.943 178.537 176.600 -0.011 0.000 0.991 60 E CA 0.990 57.369 56.400 -0.036 0.000 0.810 60 E CB -0.247 29.471 29.700 0.031 0.000 0.742 60 E HN 0.557 nan 8.360 nan 0.000 0.466 61 A N 0.808 123.624 122.820 -0.007 0.000 2.070 61 A HA -0.100 4.220 4.320 0.001 0.000 0.220 61 A C 2.027 179.610 177.584 -0.002 0.000 1.159 61 A CA 1.392 53.429 52.037 0.000 0.000 0.656 61 A CB -0.566 18.441 19.000 0.012 0.000 0.800 61 A HN 0.559 nan 8.150 nan 0.000 0.453 62 I N -4.662 115.908 120.570 0.001 0.000 4.327 62 I HA 0.390 4.561 4.170 0.001 0.000 0.331 62 I C -0.296 175.821 176.117 0.001 0.000 1.348 62 I CA -0.348 60.957 61.300 0.008 0.000 1.152 62 I CB 0.215 38.230 38.000 0.023 0.000 1.151 62 I HN -0.090 nan 8.210 nan 0.000 0.410 63 L N 3.311 124.526 121.223 -0.013 0.000 2.276 63 L HA 0.454 4.795 4.340 0.001 0.000 0.286 63 L C 0.589 177.451 176.870 -0.013 0.000 1.061 63 L CA -0.380 54.449 54.840 -0.019 0.000 0.807 63 L CB 1.486 43.521 42.059 -0.040 0.000 1.177 63 L HN 0.297 nan 8.230 nan 0.000 0.429 64 T N -1.411 113.138 114.554 -0.008 0.000 2.923 64 T HA 0.259 4.610 4.350 0.001 0.000 0.281 64 T C 0.824 175.517 174.700 -0.010 0.000 0.995 64 T CA -0.801 61.296 62.100 -0.005 0.000 0.985 64 T CB 1.926 70.796 68.868 0.004 0.000 1.114 64 T HN 0.460 nan 8.240 nan 0.000 0.548 65 K N 0.489 120.885 120.400 -0.008 0.000 2.097 65 K HA -0.104 4.217 4.320 0.001 0.000 0.206 65 K C 1.868 178.464 176.600 -0.007 0.000 1.049 65 K CA 1.733 58.013 56.287 -0.010 0.000 0.933 65 K CB -0.634 31.862 32.500 -0.006 0.000 0.717 65 K HN 0.700 nan 8.250 nan 0.000 0.442 66 E N 0.903 121.103 120.200 -0.001 0.000 2.077 66 E HA -0.146 4.204 4.350 0.001 0.000 0.193 66 E C 1.701 178.302 176.600 0.002 0.000 0.989 66 E CA 1.535 57.937 56.400 0.004 0.000 0.800 66 E CB -0.307 29.398 29.700 0.008 0.000 0.746 66 E HN 0.386 nan 8.360 nan 0.000 0.452 67 D N 0.965 121.364 120.400 -0.002 0.000 2.097 67 D HA -0.141 4.500 4.640 0.001 0.000 0.195 67 D C 1.591 177.883 176.300 -0.012 0.000 0.989 67 D CA 1.085 55.083 54.000 -0.004 0.000 0.827 67 D CB -0.203 40.591 40.800 -0.009 0.000 0.966 67 D HN 0.189 nan 8.370 nan 0.000 0.456 68 K N 0.532 120.916 120.400 -0.025 0.000 2.211 68 K HA -0.116 4.205 4.320 0.001 0.000 0.204 68 K C 1.816 178.400 176.600 -0.026 0.000 1.047 68 K CA 0.781 57.041 56.287 -0.045 0.000 0.935 68 K CB 0.120 32.583 32.500 -0.061 0.000 0.728 68 K HN 0.158 nan 8.250 nan 0.000 0.452 69 E N -0.032 120.165 120.200 -0.005 0.000 2.250 69 E HA -0.016 4.335 4.350 0.001 0.000 0.192 69 E C 1.751 178.370 176.600 0.031 0.000 0.986 69 E CA 0.629 57.038 56.400 0.016 0.000 0.849 69 E CB 0.243 29.953 29.700 0.017 0.000 0.797 69 E HN 0.290 nan 8.360 nan 0.000 0.482 70 A N 0.900 123.735 122.820 0.025 0.000 2.132 70 A HA 0.136 4.456 4.320 0.001 0.000 0.213 70 A C 1.299 178.911 177.584 0.047 0.000 1.154 70 A CA -0.153 51.905 52.037 0.036 0.000 0.753 70 A CB -0.049 18.968 19.000 0.028 0.000 0.826 70 A HN 0.051 nan 8.150 nan 0.000 0.469 71 I N 1.829 122.419 120.570 0.035 0.000 2.452 71 I HA 0.056 4.227 4.170 0.001 0.000 0.287 71 I C 0.183 176.337 176.117 0.061 0.000 1.079 71 I CA -0.090 61.232 61.300 0.038 0.000 1.387 71 I CB 0.912 38.914 38.000 0.003 0.000 1.404 71 I HN 0.367 nan 8.210 nan 0.000 0.522 72 D N 6.493 126.938 120.400 0.076 0.000 2.535 72 D HA 0.176 4.817 4.640 0.001 0.000 0.229 72 D C -0.133 176.167 176.300 -0.001 0.000 1.238 72 D CA -0.156 53.890 54.000 0.078 0.000 0.824 72 D CB 0.662 41.529 40.800 0.112 0.000 1.045 72 D HN 0.445 nan 8.370 nan 0.000 0.500 73 M N 0.749 120.318 119.600 -0.052 0.000 2.325 73 M HA 0.378 4.858 4.480 0.001 0.000 0.285 73 M C -2.442 173.762 176.300 -0.159 0.000 1.119 73 M CA -0.547 54.663 55.300 -0.149 0.000 0.959 73 M CB 2.462 34.879 32.600 -0.305 0.000 1.737 73 M HN -0.235 nan 8.290 nan 0.000 0.486 74 V N 6.106 125.892 119.914 -0.212 0.000 2.483 74 V HA 0.621 4.742 4.120 0.001 0.000 0.297 74 V C -0.690 175.143 176.094 -0.436 0.000 1.027 74 V CA -0.455 61.709 62.300 -0.227 0.000 0.855 74 V CB 1.888 33.650 31.823 -0.102 0.000 0.995 74 V HN 0.774 nan 8.190 nan 0.000 0.424 75 I N 4.727 125.042 120.570 -0.424 0.000 2.498 75 I HA 0.573 4.744 4.170 0.001 0.000 0.290 75 I C -0.884 175.051 176.117 -0.304 0.000 1.032 75 I CA -0.950 60.022 61.300 -0.547 0.000 1.073 75 I CB 2.391 40.058 38.000 -0.554 0.000 1.251 75 I HN 0.247 nan 8.210 nan 0.000 0.426 76 V N 4.388 124.156 119.914 -0.243 0.000 2.409 76 V HA 0.590 4.710 4.120 0.001 0.000 0.291 76 V C 0.373 176.419 176.094 -0.079 0.000 1.020 76 V CA -0.465 61.757 62.300 -0.130 0.000 0.848 76 V CB 1.756 33.524 31.823 -0.093 0.000 0.990 76 V HN 0.901 nan 8.190 nan 0.000 0.430 77 G N 2.222 110.986 108.800 -0.060 0.000 2.335 77 G HA2 0.626 4.587 3.960 0.001 0.000 0.316 77 G HA3 0.626 4.587 3.960 0.001 0.000 0.316 77 G C -0.478 174.433 174.900 0.019 0.000 1.129 77 G CA -0.258 44.824 45.100 -0.029 0.000 0.899 77 G HN 0.731 nan 8.290 nan 0.000 0.448 78 T N 0.063 114.639 114.554 0.038 0.000 2.786 78 T HA 0.442 4.792 4.350 0.001 0.000 0.316 78 T C -0.357 174.384 174.700 0.069 0.000 1.503 78 T CA -0.381 61.763 62.100 0.074 0.000 1.019 78 T CB 1.598 70.513 68.868 0.078 0.000 1.415 78 T HN 0.682 nan 8.240 nan 0.000 0.496 79 E N 0.758 121.014 120.200 0.094 0.000 2.810 79 E HA 0.376 4.727 4.350 0.001 0.000 0.214 79 E C -0.315 176.353 176.600 0.114 0.000 0.980 79 E CA -0.529 55.914 56.400 0.070 0.000 1.159 79 E CB 0.566 30.259 29.700 -0.011 0.000 1.047 79 E HN 0.225 nan 8.360 nan 0.000 0.484 80 S N 1.140 116.920 115.700 0.133 0.000 2.592 80 S HA 0.131 4.601 4.470 0.001 0.000 0.243 80 S C 0.126 174.775 174.600 0.082 0.000 1.160 80 S CA -0.398 57.880 58.200 0.130 0.000 1.145 80 S CB 0.526 63.835 63.200 0.180 0.000 0.909 80 S HN 0.408 nan 8.310 nan 0.000 0.487 81 S N 1.708 117.447 115.700 0.064 0.000 2.566 81 S HA 0.223 4.693 4.470 0.001 0.000 0.280 81 S C 1.079 175.699 174.600 0.034 0.000 1.343 81 S CA -0.534 57.693 58.200 0.046 0.000 1.036 81 S CB -0.022 63.203 63.200 0.042 0.000 0.866 81 S HN 0.610 nan 8.310 nan 0.000 0.526 82 I N -2.757 117.831 120.570 0.029 0.000 4.082 82 I HA 0.479 4.649 4.170 0.001 0.000 0.337 82 I C 0.128 176.258 176.117 0.021 0.000 1.352 82 I CA -0.245 61.069 61.300 0.024 0.000 1.097 82 I CB 0.200 38.220 38.000 0.033 0.000 1.048 82 I HN 0.488 nan 8.210 nan 0.000 0.393 83 D N 1.463 121.878 120.400 0.024 0.000 2.859 83 D HA 0.158 4.798 4.640 0.001 0.000 0.223 83 D C 0.136 176.450 176.300 0.023 0.000 1.218 83 D CA -0.196 53.817 54.000 0.021 0.000 0.850 83 D CB 2.219 43.033 40.800 0.022 0.000 1.656 83 D HN -0.026 nan 8.370 nan 0.000 0.484 84 E N 0.757 120.969 120.200 0.020 0.000 2.371 84 E HA -0.034 4.316 4.350 0.001 0.000 0.194 84 E C 0.965 177.578 176.600 0.021 0.000 1.012 84 E CA 0.425 56.838 56.400 0.022 0.000 0.860 84 E CB 0.662 30.373 29.700 0.020 0.000 0.811 84 E HN 0.325 nan 8.360 nan 0.000 0.502 85 S N -0.155 115.556 115.700 0.018 0.000 2.979 85 S HA 0.060 4.531 4.470 0.001 0.000 0.243 85 S C 0.778 175.389 174.600 0.018 0.000 1.036 85 S CA -0.224 57.986 58.200 0.016 0.000 0.846 85 S CB 0.272 63.479 63.200 0.012 0.000 0.806 85 S HN -0.018 nan 8.310 nan 0.000 0.568 86 K N 2.307 122.717 120.400 0.017 0.000 2.378 86 K HA 0.470 4.790 4.320 0.001 0.000 0.288 86 K C -0.297 176.315 176.600 0.020 0.000 1.057 86 K CA -0.043 56.254 56.287 0.017 0.000 0.971 86 K CB 0.573 33.082 32.500 0.016 0.000 0.975 86 K HN 0.395 nan 8.250 nan 0.000 0.475 87 A N 3.899 126.733 122.820 0.022 0.000 2.477 87 A HA 0.254 4.575 4.320 0.001 0.000 0.246 87 A C 1.169 178.752 177.584 -0.002 0.000 1.078 87 A CA 0.479 52.529 52.037 0.023 0.000 0.770 87 A CB 0.525 19.551 19.000 0.044 0.000 1.011 87 A HN 0.983 nan 8.150 nan 0.000 0.494 88 A N 2.516 125.330 122.820 -0.010 0.000 2.070 88 A HA 0.156 4.476 4.320 0.001 0.000 0.220 88 A C 2.236 179.780 177.584 -0.067 0.000 1.159 88 A CA 1.982 53.998 52.037 -0.035 0.000 0.656 88 A CB -0.721 18.258 19.000 -0.035 0.000 0.800 88 A HN 1.684 nan 8.150 nan 0.000 0.453 89 A N -0.479 122.298 122.820 -0.071 0.000 2.019 89 A HA 0.024 4.344 4.320 0.001 0.000 0.219 89 A C 2.134 179.678 177.584 -0.066 0.000 1.164 89 A CA 1.640 53.617 52.037 -0.100 0.000 0.644 89 A CB -0.689 18.216 19.000 -0.160 0.000 0.805 89 A HN 0.362 nan 8.150 nan 0.000 0.449 90 V N -0.500 119.384 119.914 -0.050 0.000 2.358 90 V HA -0.214 3.907 4.120 0.001 0.000 0.246 90 V C 2.539 178.629 176.094 -0.007 0.000 1.047 90 V CA 1.993 64.269 62.300 -0.039 0.000 1.035 90 V CB -0.696 31.105 31.823 -0.037 0.000 0.658 90 V HN 0.389 nan 8.190 nan 0.000 0.452 91 V N -0.268 119.625 119.914 -0.033 0.000 2.427 91 V HA -0.197 3.923 4.120 0.001 0.000 0.248 91 V C 2.345 178.371 176.094 -0.114 0.000 1.051 91 V CA 1.805 64.072 62.300 -0.056 0.000 1.048 91 V CB -0.564 31.209 31.823 -0.085 0.000 0.666 91 V HN 0.510 nan 8.190 nan 0.000 0.456 92 L N 0.030 121.170 121.223 -0.139 0.000 2.046 92 L HA -0.209 4.131 4.340 0.001 0.000 0.208 92 L C 2.542 179.338 176.870 -0.124 0.000 1.077 92 L CA 2.210 56.939 54.840 -0.184 0.000 0.747 92 L CB -1.031 40.924 42.059 -0.174 0.000 0.896 92 L HN 0.489 nan 8.230 nan 0.000 0.432 93 H N 0.099 119.082 119.070 -0.146 0.000 2.352 93 H HA -0.228 4.329 4.556 0.001 0.000 0.299 93 H C 2.382 177.649 175.328 -0.102 0.000 1.097 93 H CA 2.155 58.132 56.048 -0.119 0.000 1.311 93 H CB 0.097 29.797 29.762 -0.104 0.000 1.377 93 H HN 0.417 nan 8.280 nan 0.000 0.504 94 R N 0.335 120.848 120.500 0.022 0.000 2.061 94 R HA -0.062 4.278 4.340 0.001 0.000 0.230 94 R C 2.863 179.112 176.300 -0.084 0.000 1.140 94 R CA 1.282 57.371 56.100 -0.017 0.000 0.940 94 R CB -0.243 30.078 30.300 0.034 0.000 0.839 94 R HN 0.304 nan 8.270 nan 0.000 0.429 95 L N 0.434 121.599 121.223 -0.097 0.000 2.079 95 L HA -0.185 4.155 4.340 0.001 0.000 0.210 95 L C 2.273 179.071 176.870 -0.121 0.000 1.081 95 L CA 0.990 55.775 54.840 -0.093 0.000 0.752 95 L CB -0.276 41.645 42.059 -0.231 0.000 0.896 95 L HN 0.328 nan 8.230 nan 0.000 0.433 96 M N -0.563 118.922 119.600 -0.192 0.000 2.618 96 M HA 0.148 4.629 4.480 0.001 0.000 0.240 96 M C 1.461 177.664 176.300 -0.162 0.000 1.123 96 M CA 0.693 55.886 55.300 -0.177 0.000 1.060 96 M CB -1.001 31.479 32.600 -0.201 0.000 1.535 96 M HN 0.375 nan 8.290 nan 0.000 0.507 97 G N 2.102 110.792 108.800 -0.183 0.000 2.249 97 G HA2 -0.251 3.709 3.960 0.001 0.000 0.273 97 G HA3 -0.251 3.709 3.960 0.001 0.000 0.273 97 G C 0.208 174.968 174.900 -0.234 0.000 1.036 97 G CA -0.030 44.966 45.100 -0.174 0.000 0.824 97 G HN 0.486 nan 8.290 nan 0.000 0.504 98 I N 0.373 120.699 120.570 -0.407 0.000 2.696 98 I HA 0.210 4.381 4.170 0.001 0.000 0.284 98 I C 1.286 177.207 176.117 -0.326 0.000 1.129 98 I CA -0.582 60.490 61.300 -0.380 0.000 1.410 98 I CB 0.681 38.418 38.000 -0.438 0.000 1.399 98 I HN 0.520 nan 8.210 nan 0.000 0.579 99 Q N 8.124 127.863 119.800 -0.102 0.000 2.333 99 Q HA 0.030 4.371 4.340 0.001 0.000 0.299 99 Q C -2.012 174.043 176.000 0.092 0.000 1.067 99 Q CA -0.698 55.101 55.803 -0.007 0.000 0.943 99 Q CB -0.238 28.529 28.738 0.048 0.000 1.233 99 Q HN 0.355 nan 8.270 nan 0.000 0.401 100 P HA -0.200 nan 4.420 nan 0.000 0.216 100 P C -0.382 176.768 177.300 -0.250 0.000 1.150 100 P CA 1.273 64.287 63.100 -0.142 0.000 0.837 100 P CB 0.032 31.481 31.700 -0.417 0.000 0.786 101 F N 0.952 120.938 119.950 0.060 0.000 2.661 101 F HA 0.415 4.942 4.527 0.001 0.000 0.356 101 F C 1.116 176.927 175.800 0.019 0.000 1.244 101 F CA -0.504 57.509 58.000 0.022 0.000 1.290 101 F CB -0.316 38.693 39.000 0.015 0.000 1.677 101 F HN 0.005 nan 8.300 nan 0.000 0.649 102 A N 2.568 125.447 122.820 0.098 0.000 2.556 102 A HA 0.830 5.150 4.320 0.001 0.000 0.294 102 A C -0.786 176.775 177.584 -0.039 0.000 1.091 102 A CA -1.163 50.903 52.037 0.047 0.000 0.704 102 A CB 1.466 20.520 19.000 0.091 0.000 1.300 102 A HN 0.593 nan 8.150 nan 0.000 0.406 103 R N 0.364 120.850 120.500 -0.024 0.000 2.474 103 R HA 0.812 5.153 4.340 0.001 0.000 0.295 103 R C -1.039 175.243 176.300 -0.030 0.000 0.980 103 R CA -0.217 55.884 56.100 0.002 0.000 0.934 103 R CB 1.485 31.833 30.300 0.080 0.000 1.101 103 R HN 0.404 nan 8.270 nan 0.000 0.469 104 S N 2.666 118.353 115.700 -0.021 0.000 2.538 104 S HA 0.733 5.203 4.470 0.001 0.000 0.288 104 S C -1.213 173.406 174.600 0.031 0.000 1.108 104 S CA -0.748 57.381 58.200 -0.119 0.000 0.971 104 S CB 1.008 64.116 63.200 -0.152 0.000 1.041 104 S HN 0.615 nan 8.310 nan 0.000 0.483 105 F N -0.569 119.338 119.950 -0.071 0.000 2.773 105 F HA 0.701 5.229 4.527 0.001 0.000 0.314 105 F C -1.011 174.759 175.800 -0.050 0.000 1.160 105 F CA -1.099 56.867 58.000 -0.057 0.000 0.920 105 F CB 1.007 39.974 39.000 -0.056 0.000 1.323 105 F HN 0.494 nan 8.300 nan 0.000 0.457 106 E N 1.436 121.765 120.200 0.215 0.000 2.191 106 E HA 0.659 5.010 4.350 0.001 0.000 0.274 106 E C -1.506 175.217 176.600 0.205 0.000 0.948 106 E CA -0.814 55.653 56.400 0.110 0.000 0.802 106 E CB 1.760 31.500 29.700 0.066 0.000 1.137 106 E HN 0.674 nan 8.360 nan 0.000 0.397 107 I N 3.897 124.543 120.570 0.126 0.000 2.404 107 I HA 0.327 4.497 4.170 0.001 0.000 0.293 107 I C -0.267 175.886 176.117 0.061 0.000 0.992 107 I CA -0.728 60.644 61.300 0.119 0.000 1.149 107 I CB 1.701 39.761 38.000 0.101 0.000 1.315 107 I HN 0.326 nan 8.210 nan 0.000 0.446 108 K N 5.617 126.053 120.400 0.060 0.000 2.426 108 K HA 0.439 4.760 4.320 0.001 0.000 0.254 108 K C -0.941 175.692 176.600 0.054 0.000 0.936 108 K CA -0.263 56.054 56.287 0.049 0.000 0.801 108 K CB 1.468 33.997 32.500 0.049 0.000 1.139 108 K HN 0.475 nan 8.250 nan 0.000 0.424 109 E N 3.728 123.959 120.200 0.051 0.000 2.626 109 E HA 0.207 4.557 4.350 0.001 0.000 0.345 109 E C -1.039 175.576 176.600 0.026 0.000 1.060 109 E CA 0.520 56.956 56.400 0.060 0.000 0.808 109 E CB -0.101 29.691 29.700 0.153 0.000 1.366 109 E HN 0.953 nan 8.360 nan 0.000 0.399 113 G N 1.550 110.277 108.800 -0.122 0.000 2.513 113 G HA2 -0.332 3.628 3.960 0.001 0.000 0.219 113 G HA3 -0.332 3.628 3.960 0.001 0.000 0.219 113 G C 1.723 176.498 174.900 -0.208 0.000 1.160 113 G CA 1.758 46.776 45.100 -0.138 0.000 0.767 113 G HN 0.688 nan 8.290 nan 0.000 0.571 114 A N -0.306 122.429 122.820 -0.142 0.000 1.969 114 A HA 0.041 4.362 4.320 0.001 0.000 0.218 114 A C 2.520 179.959 177.584 -0.242 0.000 1.169 114 A CA 2.358 54.299 52.037 -0.159 0.000 0.635 114 A CB -0.765 18.181 19.000 -0.090 0.000 0.810 114 A HN 0.320 nan 8.150 nan 0.000 0.445 115 T N 0.255 114.659 114.554 -0.250 0.000 2.746 115 T HA -0.015 4.336 4.350 0.001 0.000 0.267 115 T C 2.237 176.663 174.700 -0.457 0.000 1.039 115 T CA 1.481 63.416 62.100 -0.275 0.000 1.142 115 T CB -0.404 68.290 68.868 -0.289 0.000 0.866 115 T HN 0.593 nan 8.240 nan 0.000 0.444 116 A N 1.413 123.834 122.820 -0.665 0.000 1.902 116 A HA 0.078 4.399 4.320 0.001 0.000 0.217 116 A C 2.630 180.110 177.584 -0.174 0.000 1.181 116 A CA 1.922 53.753 52.037 -0.342 0.000 0.623 116 A CB -1.387 17.483 19.000 -0.217 0.000 0.818 116 A HN 0.512 nan 8.150 nan 0.000 0.443 117 G N -0.262 108.433 108.800 -0.175 0.000 2.418 117 G HA2 -0.158 3.803 3.960 0.001 0.000 0.217 117 G HA3 -0.158 3.803 3.960 0.001 0.000 0.217 117 G C 1.491 176.305 174.900 -0.143 0.000 1.158 117 G CA 1.238 46.265 45.100 -0.123 0.000 0.771 117 G HN 0.514 nan 8.290 nan 0.000 0.545 118 L N 0.217 121.319 121.223 -0.202 0.000 2.046 118 L HA -0.036 4.305 4.340 0.001 0.000 0.208 118 L C 2.765 179.546 176.870 -0.149 0.000 1.077 118 L CA 1.838 56.565 54.840 -0.188 0.000 0.747 118 L CB -0.454 41.467 42.059 -0.230 0.000 0.896 118 L HN 0.127 nan 8.230 nan 0.000 0.432 119 Q N -0.305 119.382 119.800 -0.187 0.000 2.079 119 Q HA -0.108 4.233 4.340 0.001 0.000 0.200 119 Q C 2.349 178.316 176.000 -0.055 0.000 0.974 119 Q CA 1.830 57.542 55.803 -0.151 0.000 0.840 119 Q CB -0.525 28.106 28.738 -0.178 0.000 0.898 119 Q HN 0.552 nan 8.270 nan 0.000 0.430 120 L N 0.114 121.320 121.223 -0.029 0.000 2.093 120 L HA -0.105 4.236 4.340 0.001 0.000 0.208 120 L C 2.440 179.346 176.870 0.060 0.000 1.085 120 L CA 0.996 55.855 54.840 0.032 0.000 0.755 120 L CB -0.684 41.414 42.059 0.066 0.000 0.904 120 L HN 0.096 nan 8.230 nan 0.000 0.435 121 A N 0.280 123.112 122.820 0.021 0.000 1.898 121 A HA -0.233 4.088 4.320 0.001 0.000 0.216 121 A C 2.428 180.065 177.584 0.087 0.000 1.181 121 A CA 1.808 53.873 52.037 0.046 0.000 0.620 121 A CB -0.433 18.556 19.000 -0.019 0.000 0.819 121 A HN 0.321 nan 8.150 nan 0.000 0.442 122 K N -0.231 120.189 120.400 0.033 0.000 2.044 122 K HA -0.239 4.081 4.320 0.001 0.000 0.210 122 K C 1.687 178.319 176.600 0.053 0.000 1.049 122 K CA 1.848 58.154 56.287 0.032 0.000 0.927 122 K CB -0.268 32.232 32.500 -0.001 0.000 0.713 122 K HN 0.443 nan 8.250 nan 0.000 0.443 123 N N 0.260 118.996 118.700 0.060 0.000 2.120 123 N HA -0.193 4.548 4.740 0.001 0.000 0.188 123 N C 1.750 177.325 175.510 0.108 0.000 1.024 123 N CA 1.469 54.558 53.050 0.066 0.000 0.852 123 N CB -0.704 37.821 38.487 0.063 0.000 1.003 123 N HN 0.425 nan 8.380 nan 0.000 0.424 124 H N 0.884 119.996 119.070 0.070 0.000 2.290 124 H HA 0.004 4.560 4.556 0.001 0.000 0.298 124 H C 1.819 177.246 175.328 0.165 0.000 1.087 124 H CA 1.721 57.854 56.048 0.142 0.000 1.291 124 H CB -0.253 29.575 29.762 0.109 0.000 1.369 124 H HN -0.070 nan 8.280 nan 0.000 0.492 125 V N 0.798 120.754 119.914 0.070 0.000 2.515 125 V HA -0.199 3.921 4.120 0.001 0.000 0.250 125 V C 2.734 178.805 176.094 -0.039 0.000 1.058 125 V CA 1.394 63.691 62.300 -0.006 0.000 1.064 125 V CB -1.243 30.611 31.823 0.052 0.000 0.675 125 V HN 0.696 nan 8.190 nan 0.000 0.461 126 A N 0.013 122.819 122.820 -0.024 0.000 1.933 126 A HA -0.140 4.181 4.320 0.001 0.000 0.218 126 A C 2.154 179.672 177.584 -0.111 0.000 1.175 126 A CA 1.773 53.783 52.037 -0.045 0.000 0.628 126 A CB -0.433 18.553 19.000 -0.023 0.000 0.814 126 A HN 0.535 nan 8.150 nan 0.000 0.444 127 L N -1.986 119.128 121.223 -0.182 0.000 2.375 127 L HA 0.054 4.395 4.340 0.001 0.000 0.215 127 L C 0.277 176.731 176.870 -0.692 0.000 1.108 127 L CA 0.442 55.044 54.840 -0.396 0.000 0.830 127 L CB -0.111 41.694 42.059 -0.424 0.000 0.959 127 L HN 0.480 nan 8.230 nan 0.000 0.457 128 H N -1.089 117.864 119.070 -0.194 0.000 2.439 128 H HA 0.152 4.709 4.556 0.001 0.000 0.228 128 H C -1.805 173.434 175.328 -0.148 0.000 1.423 128 H CA -1.399 54.532 56.048 -0.195 0.000 1.386 128 H CB 0.314 29.879 29.762 -0.327 0.000 1.641 128 H HN -0.105 nan 8.280 nan 0.000 0.508 129 P HA -0.179 nan 4.420 nan 0.000 0.224 129 P C 0.288 177.590 177.300 0.004 0.000 1.142 129 P CA 1.129 64.219 63.100 -0.017 0.000 0.778 129 P CB 0.604 32.288 31.700 -0.026 0.000 0.764 130 D N -0.966 119.444 120.400 0.016 0.000 2.350 130 D HA 0.032 4.673 4.640 0.001 0.000 0.213 130 D C 0.745 177.063 176.300 0.031 0.000 1.031 130 D CA 0.722 54.735 54.000 0.021 0.000 0.861 130 D CB 0.197 41.011 40.800 0.023 0.000 0.926 130 D HN 0.198 nan 8.370 nan 0.000 0.520 131 K N 0.718 121.140 120.400 0.037 0.000 2.139 131 K HA 0.505 4.826 4.320 0.001 0.000 0.243 131 K C 0.294 176.939 176.600 0.075 0.000 0.983 131 K CA -0.445 55.878 56.287 0.061 0.000 0.890 131 K CB 1.878 34.425 32.500 0.078 0.000 1.090 131 K HN -0.163 nan 8.250 nan 0.000 0.445 132 K N 0.111 120.566 120.400 0.091 0.000 2.444 132 K HA 0.635 4.955 4.320 0.001 0.000 0.252 132 K C -0.988 175.664 176.600 0.087 0.000 0.993 132 K CA -1.057 55.275 56.287 0.076 0.000 0.847 132 K CB 2.234 34.757 32.500 0.038 0.000 1.340 132 K HN 0.159 nan 8.250 nan 0.000 0.446 133 V N 1.968 121.913 119.914 0.052 0.000 2.709 133 V HA 0.331 4.451 4.120 0.001 0.000 0.308 133 V C -1.294 174.775 176.094 -0.042 0.000 1.062 133 V CA -0.988 61.312 62.300 -0.000 0.000 0.901 133 V CB 1.830 33.652 31.823 -0.001 0.000 1.003 133 V HN 0.549 nan 8.190 nan 0.000 0.425 134 L N 6.010 127.187 121.223 -0.077 0.000 2.265 134 L HA 0.736 5.077 4.340 0.001 0.000 0.289 134 L C -0.650 176.140 176.870 -0.134 0.000 1.033 134 L CA 0.175 54.960 54.840 -0.091 0.000 0.814 134 L CB 1.406 43.410 42.059 -0.090 0.000 1.203 134 L HN 0.458 nan 8.230 nan 0.000 0.423 135 V N 5.984 125.819 119.914 -0.132 0.000 2.448 135 V HA 0.607 4.728 4.120 0.001 0.000 0.295 135 V C -0.574 175.430 176.094 -0.150 0.000 1.025 135 V CA -0.615 61.584 62.300 -0.168 0.000 0.859 135 V CB 1.865 33.575 31.823 -0.189 0.000 0.988 135 V HN 0.523 nan 8.190 nan 0.000 0.431 136 V N 3.708 123.539 119.914 -0.139 0.000 2.577 136 V HA 0.760 4.881 4.120 0.001 0.000 0.303 136 V C 0.239 176.297 176.094 -0.060 0.000 1.042 136 V CA -0.686 61.561 62.300 -0.089 0.000 0.872 136 V CB 1.887 33.667 31.823 -0.073 0.000 0.998 136 V HN 0.966 nan 8.190 nan 0.000 0.423 137 A N 3.761 126.569 122.820 -0.020 0.000 2.301 137 A HA 0.929 5.250 4.320 0.001 0.000 0.298 137 A C 0.132 177.775 177.584 0.098 0.000 1.185 137 A CA 0.016 52.078 52.037 0.042 0.000 0.830 137 A CB 0.876 19.935 19.000 0.097 0.000 1.112 137 A HN 1.586 nan 8.150 nan 0.000 0.508 138 A N 3.008 125.899 122.820 0.119 0.000 2.459 138 A HA 0.749 5.069 4.320 0.001 0.000 0.296 138 A C -1.245 176.464 177.584 0.208 0.000 1.039 138 A CA -0.517 51.627 52.037 0.179 0.000 0.698 138 A CB 1.422 20.515 19.000 0.154 0.000 1.261 138 A HN 0.771 nan 8.150 nan 0.000 0.405 139 D N 0.625 121.180 120.400 0.259 0.000 2.653 139 D HA 0.438 5.079 4.640 0.001 0.000 0.258 139 D C -1.451 174.996 176.300 0.245 0.000 1.252 139 D CA -0.191 53.971 54.000 0.271 0.000 0.777 139 D CB 1.830 42.837 40.800 0.345 0.000 1.339 139 D HN 0.434 nan 8.370 nan 0.000 0.422 140 I N 1.241 121.942 120.570 0.218 0.000 2.448 140 I HA 0.407 4.577 4.170 0.001 0.000 0.281 140 I C -0.310 175.826 176.117 0.031 0.000 1.027 140 I CA -0.628 60.764 61.300 0.153 0.000 1.111 140 I CB 1.779 39.895 38.000 0.194 0.000 1.236 140 I HN 0.315 nan 8.210 nan 0.000 0.452 141 A N 7.262 129.960 122.820 -0.204 0.000 2.478 141 A HA 0.547 4.868 4.320 0.001 0.000 0.327 141 A C -0.270 177.279 177.584 -0.058 0.000 1.431 141 A CA -0.363 51.411 52.037 -0.438 0.000 1.014 141 A CB -0.047 18.385 19.000 -0.947 0.000 1.143 141 A HN 0.654 nan 8.150 nan 0.000 0.532 142 K N 1.821 122.249 120.400 0.048 0.000 2.376 142 K HA 0.459 4.780 4.320 0.001 0.000 0.257 142 K C -0.900 175.868 176.600 0.281 0.000 0.939 142 K CA -0.402 56.056 56.287 0.286 0.000 0.809 142 K CB 1.629 34.248 32.500 0.199 0.000 1.121 142 K HN 0.654 nan 8.250 nan 0.000 0.425 143 Y N 0.546 121.104 120.300 0.431 0.000 2.558 143 Y HA 0.249 4.800 4.550 0.001 0.000 0.273 143 Y C 0.924 176.789 175.900 -0.059 0.000 1.100 143 Y CA 0.261 58.507 58.100 0.244 0.000 1.276 143 Y CB 1.539 40.090 38.460 0.152 0.000 1.196 143 Y HN 0.846 nan 8.280 nan 0.000 0.527 144 G N 0.282 109.169 108.800 0.144 0.000 2.535 144 G HA2 -0.018 3.943 3.960 0.001 0.000 0.662 144 G HA3 -0.018 3.943 3.960 0.001 0.000 0.662 144 G C -1.262 173.437 174.900 -0.336 0.000 1.417 144 G CA -1.175 43.770 45.100 -0.259 0.000 0.866 144 G HN 0.051 nan 8.290 nan 0.000 0.647 145 L N 1.552 122.471 121.223 -0.507 0.000 2.490 145 L HA 0.187 4.527 4.340 0.001 0.000 0.274 145 L C 1.204 177.946 176.870 -0.213 0.000 1.201 145 L CA 0.359 54.935 54.840 -0.441 0.000 0.869 145 L CB 0.285 42.097 42.059 -0.412 0.000 1.123 145 L HN 0.850 nan 8.230 nan 0.000 0.484 146 N N -0.620 117.996 118.700 -0.141 0.000 2.800 146 N HA -0.187 4.553 4.740 0.001 0.000 0.250 146 N C -0.170 175.294 175.510 -0.077 0.000 1.078 146 N CA 1.195 54.197 53.050 -0.080 0.000 0.804 146 N CB -1.029 37.417 38.487 -0.067 0.000 1.135 146 N HN 0.800 nan 8.380 nan 0.000 0.565 147 S N -2.169 113.474 115.700 -0.095 0.000 2.672 147 S HA 0.692 5.163 4.470 0.001 0.000 0.276 147 S C 1.718 176.270 174.600 -0.081 0.000 1.207 147 S CA -0.296 57.859 58.200 -0.075 0.000 1.002 147 S CB 1.809 64.977 63.200 -0.054 0.000 0.998 147 S HN 0.221 nan 8.310 nan 0.000 0.542 148 G N 0.512 109.264 108.800 -0.081 0.000 2.421 148 G HA2 0.038 3.998 3.960 0.001 0.000 0.216 148 G HA3 0.038 3.998 3.960 0.001 0.000 0.216 148 G C 1.190 175.960 174.900 -0.218 0.000 1.171 148 G CA 0.519 45.553 45.100 -0.111 0.000 0.775 148 G HN 1.050 nan 8.290 nan 0.000 0.543 149 G N -0.177 108.421 108.800 -0.338 0.000 2.920 149 G HA2 0.079 4.039 3.960 0.001 0.000 0.208 149 G HA3 0.079 4.039 3.960 0.001 0.000 0.208 149 G C 1.244 175.904 174.900 -0.399 0.000 1.159 149 G CA 0.750 45.445 45.100 -0.675 0.000 0.784 149 G HN 0.528 nan 8.290 nan 0.000 0.535 150 E N 1.156 121.257 120.200 -0.166 0.000 2.136 150 E HA -0.184 4.167 4.350 0.001 0.000 0.202 150 E C -0.282 176.203 176.600 -0.192 0.000 1.019 150 E CA 1.419 57.775 56.400 -0.074 0.000 0.819 150 E CB -0.307 29.325 29.700 -0.115 0.000 0.739 150 E HN 0.349 nan 8.360 nan 0.000 0.458 151 P HA -0.105 nan 4.420 nan 0.000 0.222 151 P C 1.013 178.064 177.300 -0.415 0.000 1.147 151 P CA 1.828 64.531 63.100 -0.661 0.000 0.790 151 P CB -0.102 30.947 31.700 -1.085 0.000 0.780 152 T N -5.350 109.046 114.554 -0.264 0.000 3.086 152 T HA 0.127 4.478 4.350 0.001 0.000 0.250 152 T C 0.749 175.481 174.700 0.053 0.000 1.074 152 T CA -0.238 61.799 62.100 -0.104 0.000 0.988 152 T CB -0.631 68.202 68.868 -0.058 0.000 0.988 152 T HN 0.101 nan 8.240 nan 0.000 0.530 153 Q N 0.609 120.461 119.800 0.088 0.000 2.479 153 Q HA 0.522 4.863 4.340 0.001 0.000 0.267 153 Q C 0.385 176.408 176.000 0.040 0.000 1.071 153 Q CA 0.378 56.271 55.803 0.150 0.000 0.935 153 Q CB 0.558 29.439 28.738 0.238 0.000 1.295 153 Q HN 0.643 nan 8.270 nan 0.000 0.476 154 G N -0.977 107.827 108.800 0.006 0.000 2.495 154 G HA2 0.672 4.632 3.960 0.001 0.000 0.294 154 G HA3 0.672 4.632 3.960 0.001 0.000 0.294 154 G C -2.054 172.815 174.900 -0.051 0.000 1.397 154 G CA -0.123 44.953 45.100 -0.040 0.000 0.790 154 G HN 0.722 nan 8.290 nan 0.000 0.486 155 A N -1.434 121.334 122.820 -0.087 0.000 2.582 155 A HA 1.112 5.432 4.320 0.001 0.000 0.297 155 A C -0.001 177.373 177.584 -0.350 0.000 1.059 155 A CA 0.480 52.455 52.037 -0.104 0.000 0.705 155 A CB 1.262 20.281 19.000 0.032 0.000 1.279 155 A HN 2.738 nan 8.150 nan 0.000 0.404 156 G N -0.755 107.810 108.800 -0.393 0.000 2.350 156 G HA2 0.777 4.737 3.960 0.001 0.000 0.276 156 G HA3 0.777 4.737 3.960 0.001 0.000 0.276 156 G C -0.676 174.228 174.900 0.007 0.000 1.313 156 G CA 0.502 45.313 45.100 -0.480 0.000 0.903 156 G HN 2.598 nan 8.290 nan 0.000 0.490 157 A N -1.703 121.192 122.820 0.126 0.000 2.612 157 A HA 0.856 5.176 4.320 0.001 0.000 0.293 157 A C -1.494 176.214 177.584 0.206 0.000 1.075 157 A CA -0.245 51.911 52.037 0.200 0.000 0.680 157 A CB 1.838 20.994 19.000 0.261 0.000 1.279 157 A HN 1.855 nan 8.150 nan 0.000 0.411 158 V N 0.885 120.899 119.914 0.167 0.000 2.483 158 V HA 0.709 4.830 4.120 0.001 0.000 0.297 158 V C 0.302 176.450 176.094 0.089 0.000 1.027 158 V CA -0.143 62.261 62.300 0.173 0.000 0.855 158 V CB 1.346 33.289 31.823 0.201 0.000 0.995 158 V HN 1.518 nan 8.190 nan 0.000 0.424 159 A N 6.545 129.417 122.820 0.087 0.000 2.317 159 A HA 0.977 5.297 4.320 0.001 0.000 0.327 159 A C -0.542 177.051 177.584 0.015 0.000 1.178 159 A CA -0.542 51.508 52.037 0.021 0.000 0.817 159 A CB 1.074 20.083 19.000 0.015 0.000 1.189 159 A HN 0.816 nan 8.150 nan 0.000 0.489 160 M N 2.050 121.627 119.600 -0.038 0.000 2.393 160 M HA 0.379 4.860 4.480 0.001 0.000 0.299 160 M C -1.380 174.897 176.300 -0.038 0.000 1.103 160 M CA -0.603 54.676 55.300 -0.034 0.000 0.910 160 M CB 2.207 34.751 32.600 -0.093 0.000 1.659 160 M HN 0.571 nan 8.290 nan 0.000 0.445 161 L N 4.174 125.391 121.223 -0.011 0.000 2.280 161 L HA 0.588 4.929 4.340 0.001 0.000 0.287 161 L C -1.158 175.710 176.870 -0.003 0.000 1.023 161 L CA -0.423 54.410 54.840 -0.011 0.000 0.819 161 L CB 1.311 43.370 42.059 -0.000 0.000 1.212 161 L HN 0.496 nan 8.230 nan 0.000 0.420 162 V N 5.381 125.292 119.914 -0.006 0.000 2.407 162 V HA 0.911 5.031 4.120 0.001 0.000 0.278 162 V C 0.351 176.459 176.094 0.024 0.000 1.037 162 V CA 0.093 62.398 62.300 0.008 0.000 0.900 162 V CB 0.593 32.417 31.823 0.003 0.000 0.983 162 V HN 0.995 nan 8.190 nan 0.000 0.459 163 A N 3.616 126.450 122.820 0.022 0.000 2.588 163 A HA 0.867 5.188 4.320 0.001 0.000 0.290 163 A C -0.188 177.407 177.584 0.017 0.000 1.136 163 A CA -0.303 51.747 52.037 0.023 0.000 0.681 163 A CB 1.627 20.636 19.000 0.014 0.000 1.282 163 A HN 0.959 nan 8.150 nan 0.000 0.421 164 S N 0.426 116.134 115.700 0.013 0.000 2.603 164 S HA 0.487 4.957 4.470 0.001 0.000 0.268 164 S C -0.220 174.383 174.600 0.004 0.000 1.317 164 S CA 0.308 58.513 58.200 0.008 0.000 1.012 164 S CB 0.562 63.764 63.200 0.002 0.000 0.926 164 S HN 0.906 nan 8.310 nan 0.000 0.539 165 E N -0.014 120.189 120.200 0.005 0.000 2.252 165 E HA -0.109 4.241 4.350 0.001 0.000 0.218 165 E C -2.159 174.437 176.600 -0.006 0.000 1.253 165 E CA 0.571 56.972 56.400 0.002 0.000 0.705 165 E CB -2.284 27.416 29.700 -0.001 0.000 1.172 165 E HN 0.727 nan 8.360 nan 0.000 0.369 166 P HA 0.002 nan 4.420 nan 0.000 0.269 166 P C 0.498 177.784 177.300 -0.023 0.000 1.209 166 P CA 0.165 63.261 63.100 -0.008 0.000 0.776 166 P CB 0.548 32.256 31.700 0.014 0.000 0.876 167 R N 1.734 122.191 120.500 -0.071 0.000 2.297 167 R HA 0.204 4.545 4.340 0.001 0.000 0.197 167 R C 1.557 177.858 176.300 0.002 0.000 0.943 167 R CA 0.542 56.563 56.100 -0.131 0.000 1.038 167 R CB -0.079 29.940 30.300 -0.468 0.000 0.957 167 R HN 0.526 nan 8.270 nan 0.000 0.484 168 I N -1.109 119.491 120.570 0.050 0.000 3.534 168 I HA 0.113 4.283 4.170 0.001 0.000 0.251 168 I C -0.286 175.855 176.117 0.041 0.000 1.136 168 I CA -0.087 61.285 61.300 0.119 0.000 1.475 168 I CB 0.505 38.587 38.000 0.137 0.000 1.526 168 I HN -0.068 nan 8.210 nan 0.000 0.454 169 L N 1.347 122.592 121.223 0.036 0.000 2.404 169 L HA 0.673 5.013 4.340 0.001 0.000 0.272 169 L C -0.450 176.447 176.870 0.045 0.000 0.980 169 L CA -0.437 54.417 54.840 0.023 0.000 0.836 169 L CB 1.472 43.553 42.059 0.038 0.000 1.238 169 L HN 0.107 nan 8.230 nan 0.000 0.408 170 A N 6.174 129.018 122.820 0.040 0.000 2.309 170 A HA 0.611 4.932 4.320 0.001 0.000 0.290 170 A C -0.550 177.077 177.584 0.072 0.000 1.206 170 A CA -0.411 51.656 52.037 0.050 0.000 0.850 170 A CB -0.057 18.968 19.000 0.040 0.000 1.118 170 A HN 0.724 nan 8.150 nan 0.000 0.523 171 L N 3.395 124.670 121.223 0.087 0.000 2.349 171 L HA 0.288 4.629 4.340 0.001 0.000 0.275 171 L C 0.494 177.430 176.870 0.111 0.000 1.115 171 L CA -0.579 54.338 54.840 0.127 0.000 0.820 171 L CB 0.742 42.881 42.059 0.133 0.000 1.135 171 L HN 0.627 nan 8.230 nan 0.000 0.445 172 K N 1.983 122.467 120.400 0.141 0.000 2.148 172 K HA 0.267 4.587 4.320 0.001 0.000 0.239 172 K C -0.021 176.653 176.600 0.125 0.000 1.018 172 K CA -0.602 55.757 56.287 0.121 0.000 0.923 172 K CB 0.879 33.461 32.500 0.135 0.000 1.117 172 K HN 0.390 nan 8.250 nan 0.000 0.477 173 E N 2.054 122.314 120.200 0.100 0.000 2.542 173 E HA 0.002 4.352 4.350 0.001 0.000 0.224 173 E C -0.305 176.358 176.600 0.106 0.000 1.110 173 E CA 0.115 56.567 56.400 0.087 0.000 1.350 173 E CB -0.022 29.710 29.700 0.052 0.000 1.302 173 E HN 0.470 nan 8.360 nan 0.000 0.435 174 D N -0.697 119.805 120.400 0.170 0.000 2.463 174 D HA -0.004 4.636 4.640 0.001 0.000 0.224 174 D C -0.221 176.259 176.300 0.299 0.000 1.174 174 D CA -0.572 53.550 54.000 0.204 0.000 0.829 174 D CB -0.473 40.489 40.800 0.269 0.000 0.993 174 D HN -0.156 nan 8.370 nan 0.000 0.497 175 N N -0.053 118.792 118.700 0.241 0.000 2.412 175 N HA 0.169 4.910 4.740 0.001 0.000 0.254 175 N C -0.669 174.986 175.510 0.242 0.000 1.232 175 N CA 0.103 53.308 53.050 0.258 0.000 0.880 175 N CB 1.326 39.896 38.487 0.139 0.000 1.076 175 N HN -0.027 nan 8.380 nan 0.000 0.458 176 V N 3.064 123.159 119.914 0.302 0.000 2.482 176 V HA 0.400 4.521 4.120 0.001 0.000 0.295 176 V C -0.376 175.845 176.094 0.211 0.000 1.026 176 V CA -0.525 61.915 62.300 0.233 0.000 0.856 176 V CB 0.888 32.872 31.823 0.267 0.000 1.001 176 V HN 0.611 nan 8.190 nan 0.000 0.424 177 M N 5.671 125.347 119.600 0.126 0.000 2.724 177 M HA 0.821 5.302 4.480 0.001 0.000 0.310 177 M C -1.106 175.212 176.300 0.031 0.000 1.217 177 M CA -0.815 54.529 55.300 0.074 0.000 0.894 177 M CB 2.329 34.946 32.600 0.029 0.000 1.719 177 M HN 0.462 nan 8.290 nan 0.000 0.479 178 L N 0.030 121.242 121.223 -0.019 0.000 2.472 178 L HA 0.763 5.103 4.340 0.001 0.000 0.260 178 L C -1.525 175.293 176.870 -0.086 0.000 0.963 178 L CA 0.220 55.047 54.840 -0.021 0.000 0.829 178 L CB 2.726 44.807 42.059 0.037 0.000 1.348 178 L HN 0.749 nan 8.230 nan 0.000 0.408 179 T N 3.767 118.279 114.554 -0.071 0.000 2.848 179 T HA 0.676 5.026 4.350 0.001 0.000 0.285 179 T C -1.249 173.416 174.700 -0.057 0.000 0.995 179 T CA -0.480 61.563 62.100 -0.096 0.000 0.970 179 T CB 1.535 70.346 68.868 -0.095 0.000 0.976 179 T HN 0.628 nan 8.240 nan 0.000 0.441 180 Q N 1.544 121.307 119.800 -0.062 0.000 2.289 180 Q HA 0.320 4.661 4.340 0.001 0.000 0.270 180 Q C -1.438 174.522 176.000 -0.065 0.000 1.038 180 Q CA -1.002 54.780 55.803 -0.035 0.000 0.812 180 Q CB 2.354 31.096 28.738 0.007 0.000 1.300 180 Q HN 0.453 nan 8.270 nan 0.000 0.427 181 D N 3.370 123.733 120.400 -0.062 0.000 2.435 181 D HA 0.304 4.945 4.640 0.001 0.000 0.230 181 D C -1.077 175.166 176.300 -0.095 0.000 1.215 181 D CA 0.137 54.074 54.000 -0.106 0.000 0.947 181 D CB -0.005 40.759 40.800 -0.059 0.000 1.048 181 D HN 0.422 nan 8.370 nan 0.000 0.512 182 I N 3.225 123.700 120.570 -0.157 0.000 2.533 182 I HA 0.155 4.326 4.170 0.001 0.000 0.290 182 I C -0.757 175.241 176.117 -0.199 0.000 1.056 182 I CA -1.045 60.212 61.300 -0.072 0.000 1.057 182 I CB 1.955 39.980 38.000 0.042 0.000 1.240 182 I HN 0.150 nan 8.210 nan 0.000 0.423 183 Y N 4.905 125.158 120.300 -0.080 0.000 2.817 183 Y HA 0.072 4.622 4.550 0.000 0.000 0.339 183 Y C 1.233 177.222 175.900 0.148 0.000 1.281 183 Y CA -0.454 57.530 58.100 -0.192 0.000 1.564 183 Y CB -0.080 37.951 38.460 -0.715 0.000 1.628 183 Y HN 0.577 nan 8.280 nan 0.000 0.489 184 D N 0.677 121.306 120.400 0.383 0.000 2.216 184 D HA -0.055 4.585 4.640 0.001 0.000 0.208 184 D C 0.144 176.858 176.300 0.691 0.000 0.960 184 D CA 0.479 54.771 54.000 0.487 0.000 0.861 184 D CB 0.362 41.409 40.800 0.412 0.000 0.985 184 D HN 0.324 nan 8.370 nan 0.000 0.493 185 F N 0.040 120.325 119.950 0.557 0.000 2.615 185 F HA 0.471 4.998 4.527 0.001 0.000 0.312 185 F C -2.017 174.140 175.800 0.595 0.000 1.119 185 F CA -1.024 57.272 58.000 0.493 0.000 0.979 185 F CB 1.507 40.702 39.000 0.326 0.000 1.266 185 F HN 0.035 nan 8.300 nan 0.000 0.444 186 W N 4.865 126.111 121.300 -0.089 0.000 2.989 186 W HA 0.674 5.335 4.660 0.002 0.000 0.344 186 W C -2.209 174.191 176.519 -0.197 0.000 1.233 186 W CA -1.289 56.063 57.345 0.012 0.000 1.187 186 W CB 1.105 30.663 29.460 0.163 0.000 1.443 186 W HN 0.732 nan 8.180 nan 0.000 0.573 187 R N 2.397 122.889 120.500 -0.013 0.000 2.680 187 R HA 0.407 4.747 4.340 0.001 0.000 0.278 187 R C -2.749 173.511 176.300 -0.066 0.000 1.582 187 R CA -1.355 54.640 56.100 -0.176 0.000 1.177 187 R CB 1.155 31.401 30.300 -0.092 0.000 1.232 187 R HN 0.233 nan 8.270 nan 0.000 0.528 188 P HA -0.016 nan 4.420 nan 0.000 0.266 188 P C -0.593 176.658 177.300 -0.082 0.000 1.193 188 P CA 0.199 63.192 63.100 -0.178 0.000 0.770 188 P CB 0.606 31.977 31.700 -0.548 0.000 0.836 189 T N 2.049 116.612 114.554 0.015 0.000 2.908 189 T HA 0.302 4.653 4.350 0.001 0.000 0.301 189 T C 1.429 176.193 174.700 0.106 0.000 1.019 189 T CA 1.294 63.426 62.100 0.053 0.000 1.152 189 T CB -0.186 68.713 68.868 0.051 0.000 0.966 189 T HN 0.833 nan 8.240 nan 0.000 0.540 190 G N 2.314 111.179 108.800 0.108 0.000 2.234 190 G HA2 -0.198 3.763 3.960 0.001 0.000 0.235 190 G HA3 -0.198 3.763 3.960 0.001 0.000 0.235 190 G C 0.003 175.002 174.900 0.164 0.000 0.997 190 G CA -0.374 44.804 45.100 0.130 0.000 0.623 190 G HN 0.855 nan 8.290 nan 0.000 0.514 191 H N 1.826 120.878 119.070 -0.030 0.000 2.652 191 H HA 0.254 4.811 4.556 0.001 0.000 0.298 191 H C -1.193 174.073 175.328 -0.104 0.000 1.076 191 H CA -1.162 54.854 56.048 -0.054 0.000 1.360 191 H CB 2.031 31.755 29.762 -0.063 0.000 1.421 191 H HN 0.191 nan 8.280 nan 0.000 0.464 192 P HA -0.124 nan 4.420 nan 0.000 0.222 192 P C -0.398 176.641 177.300 -0.434 0.000 1.153 192 P CA 1.072 63.982 63.100 -0.318 0.000 0.798 192 P CB 0.461 31.869 31.700 -0.487 0.000 0.796 193 Y N 0.682 120.989 120.300 0.011 0.000 2.509 193 Y HA 0.478 5.029 4.550 0.001 0.000 0.341 193 Y C -2.030 173.825 175.900 -0.076 0.000 1.038 193 Y CA -3.225 54.870 58.100 -0.009 0.000 1.089 193 Y CB 0.793 39.270 38.460 0.029 0.000 1.241 193 Y HN -0.146 nan 8.280 nan 0.000 0.468 194 P HA 0.199 nan 4.420 nan 0.000 0.281 194 P C -0.740 176.288 177.300 -0.454 0.000 1.249 194 P CA -0.303 62.553 63.100 -0.407 0.000 0.810 194 P CB 0.973 32.143 31.700 -0.883 0.000 1.008 195 M N 1.979 121.096 119.600 -0.804 0.000 2.162 195 M HA 0.300 4.780 4.480 0.001 0.000 0.356 195 M C -0.109 175.691 176.300 -0.834 0.000 1.303 195 M CA -0.428 54.306 55.300 -0.944 0.000 1.116 195 M CB 0.830 32.300 32.600 -1.883 0.000 1.632 195 M HN 0.147 nan 8.290 nan 0.000 0.469 196 V N 3.977 123.690 119.914 -0.335 0.000 2.733 196 V HA 0.384 4.504 4.120 0.001 0.000 0.306 196 V C -1.462 174.720 176.094 0.145 0.000 1.084 196 V CA -0.629 61.674 62.300 0.005 0.000 0.905 196 V CB 2.279 34.223 31.823 0.202 0.000 1.010 196 V HN 0.834 nan 8.190 nan 0.000 0.424 197 D N 4.491 125.064 120.400 0.287 0.000 2.485 197 D HA 0.380 5.021 4.640 0.001 0.000 0.229 197 D C 1.115 177.559 176.300 0.240 0.000 1.101 197 D CA 0.498 54.655 54.000 0.261 0.000 0.906 197 D CB 1.494 42.488 40.800 0.323 0.000 1.019 197 D HN 0.691 nan 8.370 nan 0.000 0.516 198 G N 4.492 113.399 108.800 0.178 0.000 2.553 198 G HA2 -0.237 3.723 3.960 0.001 0.000 0.218 198 G HA3 -0.237 3.723 3.960 0.001 0.000 0.218 198 G C -0.849 174.148 174.900 0.161 0.000 1.195 198 G CA 0.670 45.866 45.100 0.161 0.000 0.779 198 G HN 0.431 nan 8.290 nan 0.000 0.577 199 P HA -0.093 nan 4.420 nan 0.000 0.214 199 P C 2.058 179.444 177.300 0.144 0.000 1.163 199 P CA 0.727 63.901 63.100 0.124 0.000 0.889 199 P CB -0.149 31.615 31.700 0.105 0.000 0.790 200 L N -0.731 120.594 121.223 0.170 0.000 2.083 200 L HA -0.115 4.225 4.340 0.001 0.000 0.209 200 L C 2.119 179.122 176.870 0.221 0.000 1.083 200 L CA 1.984 56.937 54.840 0.189 0.000 0.752 200 L CB -1.399 40.789 42.059 0.214 0.000 0.899 200 L HN -0.136 nan 8.230 nan 0.000 0.433 201 S N 0.012 115.863 115.700 0.252 0.000 2.356 201 S HA -0.140 4.330 4.470 0.001 0.000 0.223 201 S C 1.734 176.455 174.600 0.201 0.000 1.032 201 S CA 1.306 59.673 58.200 0.279 0.000 1.005 201 S CB -0.499 62.891 63.200 0.317 0.000 0.867 201 S HN 0.550 nan 8.310 nan 0.000 0.449 202 N N 1.338 120.132 118.700 0.157 0.000 2.084 202 N HA -0.140 4.600 4.740 0.001 0.000 0.190 202 N C 1.794 177.391 175.510 0.145 0.000 1.030 202 N CA 1.081 54.197 53.050 0.111 0.000 0.849 202 N CB -0.507 38.039 38.487 0.098 0.000 1.012 202 N HN 0.576 nan 8.380 nan 0.000 0.423 203 E N 0.494 120.777 120.200 0.138 0.000 2.051 203 E HA -0.140 4.211 4.350 0.001 0.000 0.192 203 E C 1.271 177.956 176.600 0.142 0.000 0.991 203 E CA 1.486 57.961 56.400 0.125 0.000 0.799 203 E CB 0.021 29.790 29.700 0.114 0.000 0.748 203 E HN 0.255 nan 8.360 nan 0.000 0.449 204 T N 0.157 114.821 114.554 0.183 0.000 2.788 204 T HA -0.184 4.166 4.350 0.001 0.000 0.268 204 T C 1.516 176.339 174.700 0.205 0.000 1.044 204 T CA 1.451 63.686 62.100 0.225 0.000 1.139 204 T CB -0.536 68.519 68.868 0.311 0.000 0.867 204 T HN 0.371 nan 8.240 nan 0.000 0.454 205 Y N 1.571 121.818 120.300 -0.088 0.000 2.145 205 Y HA -0.077 4.474 4.550 0.001 0.000 0.286 205 Y C 2.021 177.896 175.900 -0.042 0.000 1.145 205 Y CA 1.068 58.931 58.100 -0.395 0.000 1.148 205 Y CB -0.419 37.750 38.460 -0.485 0.000 0.981 205 Y HN 0.133 nan 8.280 nan 0.000 0.507 206 I N 0.092 120.703 120.570 0.068 0.000 2.226 206 I HA -0.292 3.878 4.170 0.001 0.000 0.245 206 I C 2.119 178.238 176.117 0.004 0.000 1.100 206 I CA 1.235 62.539 61.300 0.006 0.000 1.374 206 I CB -0.413 37.630 38.000 0.073 0.000 1.057 206 I HN 0.275 nan 8.210 nan 0.000 0.413 207 Q N 0.080 119.908 119.800 0.045 0.000 2.378 207 Q HA -0.020 4.320 4.340 0.001 0.000 0.205 207 Q C 2.328 178.363 176.000 0.059 0.000 0.954 207 Q CA 0.881 56.710 55.803 0.044 0.000 0.901 207 Q CB -0.060 28.716 28.738 0.063 0.000 0.981 207 Q HN 0.390 nan 8.270 nan 0.000 0.483 208 S N 0.202 115.975 115.700 0.122 0.000 2.414 208 S HA -0.034 4.437 4.470 0.001 0.000 0.227 208 S C 1.412 176.111 174.600 0.166 0.000 1.022 208 S CA 0.254 58.591 58.200 0.229 0.000 0.958 208 S CB -0.155 63.336 63.200 0.484 0.000 0.797 208 S HN 0.417 nan 8.310 nan 0.000 0.493 209 F N 3.093 122.897 119.950 -0.243 0.000 2.113 209 F HA 0.016 4.544 4.527 0.001 0.000 0.297 209 F C 2.301 177.933 175.800 -0.280 0.000 1.103 209 F CA 0.928 58.483 58.000 -0.742 0.000 1.248 209 F CB -0.996 37.331 39.000 -1.122 0.000 0.999 209 F HN 0.162 nan 8.300 nan 0.000 0.475 210 A N 0.310 122.893 122.820 -0.394 0.000 1.892 210 A HA -0.269 4.051 4.320 0.001 0.000 0.218 210 A C 2.186 179.642 177.584 -0.214 0.000 1.188 210 A CA 2.078 53.912 52.037 -0.339 0.000 0.631 210 A CB -1.006 17.921 19.000 -0.121 0.000 0.822 210 A HN 0.636 nan 8.150 nan 0.000 0.447 211 Q N -0.538 119.194 119.800 -0.113 0.000 2.050 211 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 211 Q C 2.266 178.230 176.000 -0.060 0.000 0.980 211 Q CA 2.179 57.950 55.803 -0.052 0.000 0.840 211 Q CB -0.506 28.238 28.738 0.010 0.000 0.898 211 Q HN 0.767 nan 8.270 nan 0.000 0.424 212 V N -1.904 117.994 119.914 -0.027 0.000 2.548 212 V HA -0.148 3.973 4.120 0.001 0.000 0.249 212 V C 1.845 177.860 176.094 -0.131 0.000 1.055 212 V CA 1.287 63.601 62.300 0.023 0.000 1.065 212 V CB -1.089 30.874 31.823 0.233 0.000 0.681 212 V HN 0.525 nan 8.190 nan 0.000 0.462 213 W N 1.849 122.816 121.300 -0.555 0.000 2.379 213 W HA -0.145 4.516 4.660 0.001 0.000 0.307 213 W C 1.946 178.198 176.519 -0.444 0.000 1.200 213 W CA 1.986 58.861 57.345 -0.782 0.000 1.297 213 W CB -0.259 28.456 29.460 -1.242 0.000 1.140 213 W HN 0.344 nan 8.180 nan 0.000 0.507 214 D N 0.569 120.796 120.400 -0.287 0.000 2.123 214 D HA -0.239 4.402 4.640 0.001 0.000 0.196 214 D C 1.837 177.976 176.300 -0.267 0.000 0.992 214 D CA 2.099 55.947 54.000 -0.253 0.000 0.833 214 D CB -0.606 40.139 40.800 -0.093 0.000 0.954 214 D HN 0.216 nan 8.370 nan 0.000 0.455 215 E N 0.139 120.227 120.200 -0.186 0.000 2.077 215 E HA -0.198 4.152 4.350 0.001 0.000 0.193 215 E C 1.991 178.490 176.600 -0.169 0.000 0.989 215 E CA 1.112 57.432 56.400 -0.133 0.000 0.800 215 E CB -0.321 29.343 29.700 -0.059 0.000 0.746 215 E HN 0.404 nan 8.360 nan 0.000 0.452 216 H N 0.443 119.323 119.070 -0.316 0.000 2.353 216 H HA -0.084 4.473 4.556 0.001 0.000 0.300 216 H C 1.983 177.054 175.328 -0.428 0.000 1.090 216 H CA 1.924 57.778 56.048 -0.323 0.000 1.327 216 H CB 0.098 29.622 29.762 -0.398 0.000 1.383 216 H HN 0.155 nan 8.280 nan 0.000 0.508 217 K N 0.853 120.899 120.400 -0.591 0.000 2.147 217 K HA -0.106 4.214 4.320 0.001 0.000 0.205 217 K C 2.318 178.706 176.600 -0.354 0.000 1.049 217 K CA 1.094 57.040 56.287 -0.568 0.000 0.936 217 K CB 0.151 32.243 32.500 -0.681 0.000 0.722 217 K HN 0.222 nan 8.250 nan 0.000 0.446 218 K N 0.204 120.433 120.400 -0.285 0.000 2.002 218 K HA -0.133 4.188 4.320 0.001 0.000 0.209 218 K C 2.245 178.734 176.600 -0.184 0.000 1.048 218 K CA 1.595 57.768 56.287 -0.189 0.000 0.930 218 K CB -0.093 32.321 32.500 -0.144 0.000 0.714 218 K HN 0.160 nan 8.250 nan 0.000 0.438 219 R N 0.076 120.447 120.500 -0.215 0.000 2.115 219 R HA -0.071 4.270 4.340 0.001 0.000 0.230 219 R C 2.289 178.456 176.300 -0.222 0.000 1.111 219 R CA 1.774 57.758 56.100 -0.193 0.000 0.976 219 R CB -0.148 30.045 30.300 -0.179 0.000 0.870 219 R HN 0.393 nan 8.270 nan 0.000 0.445 220 T N -4.925 109.430 114.554 -0.331 0.000 2.969 220 T HA 0.239 4.589 4.350 0.001 0.000 0.250 220 T C 1.480 176.055 174.700 -0.208 0.000 1.021 220 T CA 0.498 62.424 62.100 -0.290 0.000 1.003 220 T CB 1.017 69.618 68.868 -0.445 0.000 1.040 220 T HN 0.324 nan 8.240 nan 0.000 0.492 221 G N 1.667 110.335 108.800 -0.220 0.000 2.179 221 G HA2 -0.211 3.749 3.960 0.001 0.000 0.260 221 G HA3 -0.211 3.749 3.960 0.001 0.000 0.260 221 G C -0.028 174.792 174.900 -0.134 0.000 0.977 221 G CA 0.236 45.245 45.100 -0.151 0.000 0.641 221 G HN 0.650 nan 8.290 nan 0.000 0.533 222 L N 0.899 122.025 121.223 -0.162 0.000 2.367 222 L HA 0.540 4.881 4.340 0.001 0.000 0.275 222 L C 0.406 177.220 176.870 -0.092 0.000 1.129 222 L CA -0.340 54.451 54.840 -0.082 0.000 0.839 222 L CB 0.874 42.940 42.059 0.012 0.000 1.133 222 L HN 0.133 nan 8.230 nan 0.000 0.453 223 D N 0.774 121.209 120.400 0.058 0.000 2.654 223 D HA 0.258 4.899 4.640 0.001 0.000 0.255 223 D C 0.718 177.296 176.300 0.463 0.000 1.101 223 D CA -0.563 53.561 54.000 0.207 0.000 1.116 223 D CB 1.353 42.278 40.800 0.208 0.000 1.348 223 D HN 0.203 nan 8.370 nan 0.000 0.609 224 F N 0.956 121.291 119.950 0.643 0.000 2.202 224 F HA -0.099 4.428 4.527 0.001 0.000 0.301 224 F C 2.359 178.357 175.800 0.330 0.000 1.082 224 F CA 1.400 59.674 58.000 0.457 0.000 1.313 224 F CB -0.616 38.493 39.000 0.182 0.000 1.024 224 F HN 0.372 nan 8.300 nan 0.000 0.495 225 A N -0.626 122.430 122.820 0.394 0.000 2.067 225 A HA -0.144 4.176 4.320 0.001 0.000 0.219 225 A C 1.724 179.410 177.584 0.170 0.000 1.158 225 A CA 1.690 53.871 52.037 0.239 0.000 0.661 225 A CB -0.587 18.515 19.000 0.170 0.000 0.801 225 A HN 0.309 nan 8.150 nan 0.000 0.452 226 D N -1.979 118.510 120.400 0.148 0.000 2.340 226 D HA 0.078 4.719 4.640 0.001 0.000 0.220 226 D C -0.743 175.444 176.300 -0.189 0.000 1.039 226 D CA 0.464 54.438 54.000 -0.043 0.000 0.866 226 D CB 0.095 40.808 40.800 -0.144 0.000 0.913 226 D HN 0.495 nan 8.370 nan 0.000 0.523 227 Y N 1.123 121.547 120.300 0.207 0.000 2.335 227 Y HA 0.146 4.696 4.550 0.001 0.000 0.338 227 Y C 1.249 177.251 175.900 0.171 0.000 0.977 227 Y CA -0.851 57.372 58.100 0.206 0.000 1.114 227 Y CB 1.524 40.158 38.460 0.290 0.000 1.182 227 Y HN -0.244 nan 8.280 nan 0.000 0.463 228 D N 2.264 122.816 120.400 0.254 0.000 2.234 228 D HA 0.149 4.789 4.640 0.001 0.000 0.205 228 D C 0.268 176.681 176.300 0.188 0.000 0.962 228 D CA 0.873 54.980 54.000 0.178 0.000 0.855 228 D CB 0.520 41.391 40.800 0.118 0.000 0.951 228 D HN 0.518 nan 8.370 nan 0.000 0.500 229 A N -0.012 122.949 122.820 0.234 0.000 2.608 229 A HA 0.617 4.937 4.320 0.001 0.000 0.292 229 A C -1.851 175.849 177.584 0.193 0.000 1.066 229 A CA -0.634 51.516 52.037 0.187 0.000 0.676 229 A CB 0.984 20.052 19.000 0.113 0.000 1.277 229 A HN 0.042 nan 8.150 nan 0.000 0.413 230 L N 0.787 122.121 121.223 0.185 0.000 2.409 230 L HA 0.739 5.080 4.340 0.001 0.000 0.272 230 L C 0.163 177.154 176.870 0.202 0.000 0.980 230 L CA -0.689 54.248 54.840 0.162 0.000 0.826 230 L CB 2.087 44.335 42.059 0.314 0.000 1.268 230 L HN 0.950 nan 8.230 nan 0.000 0.407 231 A N 3.125 125.959 122.820 0.024 0.000 2.304 231 A HA 0.848 5.168 4.320 0.001 0.000 0.323 231 A C -1.214 176.391 177.584 0.035 0.000 1.195 231 A CA -0.207 51.859 52.037 0.047 0.000 0.826 231 A CB 0.522 19.465 19.000 -0.095 0.000 1.184 231 A HN 0.476 nan 8.150 nan 0.000 0.496 232 F N 0.215 120.193 119.950 0.048 0.000 2.538 232 F HA 0.449 4.977 4.527 0.001 0.000 0.325 232 F C 0.499 176.365 175.800 0.109 0.000 1.066 232 F CA -0.296 57.794 58.000 0.151 0.000 0.946 232 F CB 1.766 40.891 39.000 0.207 0.000 1.199 232 F HN 0.780 nan 8.300 nan 0.000 0.473 233 H N 3.209 122.491 119.070 0.353 0.000 2.525 233 H HA 0.685 5.241 4.556 0.001 0.000 0.339 233 H C -0.887 174.650 175.328 0.349 0.000 1.109 233 H CA -0.578 55.609 56.048 0.232 0.000 1.352 233 H CB 0.747 30.637 29.762 0.213 0.000 1.461 233 H HN 0.515 nan 8.280 nan 0.000 0.533 234 I N 2.763 122.831 120.570 -0.836 0.000 2.644 234 I HA 0.335 4.506 4.170 0.001 0.000 0.291 234 I C -2.642 173.143 176.117 -0.553 0.000 1.180 234 I CA -2.335 58.595 61.300 -0.616 0.000 1.040 234 I CB 2.934 40.798 38.000 -0.227 0.000 1.255 234 I HN 0.422 nan 8.210 nan 0.000 0.422 235 P HA 0.011 nan 4.420 nan 0.000 0.221 235 P C -0.496 176.855 177.300 0.085 0.000 1.155 235 P CA 1.287 64.351 63.100 -0.061 0.000 0.812 235 P CB 0.029 31.719 31.700 -0.016 0.000 0.801 236 Y N -5.077 115.126 120.300 -0.161 0.000 2.558 236 Y HA 0.442 4.992 4.550 0.001 0.000 0.333 236 Y C 1.349 177.186 175.900 -0.104 0.000 1.125 236 Y CA -0.681 57.346 58.100 -0.121 0.000 1.039 236 Y CB -0.416 37.979 38.460 -0.109 0.000 1.331 236 Y HN -0.279 nan 8.280 nan 0.000 0.456 237 T N -2.275 112.303 114.554 0.040 0.000 2.869 237 T HA -0.187 4.164 4.350 0.001 0.000 0.270 237 T C 1.238 175.975 174.700 0.062 0.000 1.082 237 T CA 1.906 64.025 62.100 0.032 0.000 1.123 237 T CB -0.103 68.773 68.868 0.013 0.000 0.856 237 T HN 0.722 nan 8.240 nan 0.000 0.499 238 K N -0.419 120.002 120.400 0.035 0.000 2.314 238 K HA 0.190 4.511 4.320 0.001 0.000 0.198 238 K C 2.094 178.573 176.600 -0.202 0.000 1.045 238 K CA 0.502 56.785 56.287 -0.006 0.000 0.988 238 K CB -0.164 32.416 32.500 0.132 0.000 0.783 238 K HN 0.387 nan 8.250 nan 0.000 0.484 239 M N 0.163 119.461 119.600 -0.503 0.000 2.099 239 M HA -0.039 4.441 4.480 0.001 0.000 0.262 239 M C 1.832 177.934 176.300 -0.330 0.000 1.067 239 M CA 1.888 56.839 55.300 -0.582 0.000 1.124 239 M CB -0.801 31.158 32.600 -1.069 0.000 1.353 239 M HN 0.086 nan 8.290 nan 0.000 0.410 240 G N -0.225 108.375 108.800 -0.333 0.000 2.446 240 G HA2 -0.291 3.670 3.960 0.001 0.000 0.217 240 G HA3 -0.291 3.670 3.960 0.001 0.000 0.217 240 G C 1.670 176.012 174.900 -0.930 0.000 1.168 240 G CA 1.235 46.067 45.100 -0.447 0.000 0.771 240 G HN 0.546 nan 8.290 nan 0.000 0.551 241 K N 0.512 120.418 120.400 -0.823 0.000 2.097 241 K HA -0.085 4.235 4.320 0.001 0.000 0.206 241 K C 2.504 178.798 176.600 -0.509 0.000 1.049 241 K CA 1.348 57.151 56.287 -0.807 0.000 0.933 241 K CB -0.142 32.128 32.500 -0.383 0.000 0.717 241 K HN 0.244 nan 8.250 nan 0.000 0.442 242 K N 0.003 120.201 120.400 -0.337 0.000 2.026 242 K HA -0.129 4.191 4.320 0.001 0.000 0.208 242 K C 2.167 178.638 176.600 -0.215 0.000 1.048 242 K CA 1.389 57.548 56.287 -0.213 0.000 0.929 242 K CB -0.193 32.231 32.500 -0.126 0.000 0.713 242 K HN 0.184 nan 8.250 nan 0.000 0.439 243 A N 1.231 123.907 122.820 -0.240 0.000 1.933 243 A HA -0.156 4.165 4.320 0.001 0.000 0.218 243 A C 2.087 179.497 177.584 -0.289 0.000 1.175 243 A CA 1.174 53.083 52.037 -0.212 0.000 0.628 243 A CB -0.462 18.366 19.000 -0.286 0.000 0.814 243 A HN 0.187 nan 8.150 nan 0.000 0.444 244 L N -0.244 120.626 121.223 -0.589 0.000 2.005 244 L HA -0.034 4.306 4.340 0.001 0.000 0.207 244 L C 2.357 179.001 176.870 -0.376 0.000 1.072 244 L CA 1.558 56.066 54.840 -0.555 0.000 0.744 244 L CB -0.675 40.876 42.059 -0.846 0.000 0.895 244 L HN 0.406 nan 8.230 nan 0.000 0.433 245 L N -0.562 120.451 121.223 -0.351 0.000 2.081 245 L HA -0.236 4.105 4.340 0.001 0.000 0.212 245 L C 2.520 179.280 176.870 -0.184 0.000 1.080 245 L CA 1.290 55.977 54.840 -0.255 0.000 0.754 245 L CB -0.885 41.050 42.059 -0.207 0.000 0.893 245 L HN 0.374 nan 8.230 nan 0.000 0.433 246 A N -1.173 121.562 122.820 -0.142 0.000 2.121 246 A HA -0.134 4.186 4.320 0.001 0.000 0.218 246 A C 2.162 179.706 177.584 -0.068 0.000 1.154 246 A CA 1.349 53.338 52.037 -0.081 0.000 0.679 246 A CB -0.110 18.863 19.000 -0.046 0.000 0.795 246 A HN 0.165 nan 8.150 nan 0.000 0.458 247 K N -0.723 119.621 120.400 -0.093 0.000 2.380 247 K HA 0.270 4.590 4.320 0.001 0.000 0.198 247 K C 1.139 177.623 176.600 -0.194 0.000 1.070 247 K CA 0.474 56.717 56.287 -0.073 0.000 1.040 247 K CB 0.348 32.850 32.500 0.003 0.000 0.903 247 K HN 0.740 nan 8.250 nan 0.000 0.549 248 I N -1.612 118.732 120.570 -0.376 0.000 3.976 248 I HA 0.122 4.292 4.170 0.001 0.000 0.337 248 I C 1.382 177.346 176.117 -0.255 0.000 1.359 248 I CA 0.152 61.143 61.300 -0.514 0.000 1.098 248 I CB 0.192 37.736 38.000 -0.761 0.000 1.027 248 I HN -0.166 nan 8.210 nan 0.000 0.394 249 S N 1.720 117.323 115.700 -0.161 0.000 2.440 249 S HA -0.215 4.256 4.470 0.001 0.000 0.238 249 S C 1.327 175.889 174.600 -0.062 0.000 1.010 249 S CA 1.402 59.541 58.200 -0.102 0.000 0.972 249 S CB -0.685 62.470 63.200 -0.074 0.000 0.774 249 S HN 0.744 nan 8.310 nan 0.000 0.501 250 D N -0.079 120.297 120.400 -0.040 0.000 2.340 250 D HA 0.120 4.761 4.640 0.001 0.000 0.217 250 D C 0.435 176.742 176.300 0.013 0.000 1.081 250 D CA -0.120 53.879 54.000 -0.001 0.000 0.842 250 D CB -0.263 40.554 40.800 0.030 0.000 0.934 250 D HN 0.285 nan 8.370 nan 0.000 0.511 251 Q N 0.822 120.610 119.800 -0.019 0.000 2.256 251 Q HA 0.274 4.614 4.340 0.001 0.000 0.232 251 Q C 0.659 176.654 176.000 -0.009 0.000 0.965 251 Q CA -0.215 55.590 55.803 0.002 0.000 0.908 251 Q CB 0.889 29.600 28.738 -0.045 0.000 1.209 251 Q HN 0.317 nan 8.270 nan 0.000 0.489 252 T N -2.391 112.169 114.554 0.011 0.000 2.855 252 T HA 0.043 4.393 4.350 0.001 0.000 0.314 252 T C 1.037 175.729 174.700 -0.012 0.000 1.077 252 T CA -0.173 61.930 62.100 0.005 0.000 1.095 252 T CB 0.616 69.495 68.868 0.018 0.000 0.987 252 T HN 0.500 nan 8.240 nan 0.000 0.546 253 E N 1.238 121.430 120.200 -0.013 0.000 2.058 253 E HA -0.165 4.186 4.350 0.001 0.000 0.194 253 E C 2.501 179.091 176.600 -0.018 0.000 0.997 253 E CA 1.311 57.698 56.400 -0.021 0.000 0.801 253 E CB -0.467 29.223 29.700 -0.016 0.000 0.746 253 E HN 0.836 nan 8.360 nan 0.000 0.450 254 A N 1.414 124.231 122.820 -0.005 0.000 1.902 254 A HA -0.224 4.097 4.320 0.001 0.000 0.217 254 A C 2.028 179.615 177.584 0.004 0.000 1.181 254 A CA 1.297 53.335 52.037 0.002 0.000 0.623 254 A CB -0.313 18.694 19.000 0.011 0.000 0.818 254 A HN 0.087 nan 8.150 nan 0.000 0.443 255 E N -0.073 120.131 120.200 0.008 0.000 2.077 255 E HA -0.197 4.153 4.350 0.001 0.000 0.193 255 E C 2.227 178.812 176.600 -0.025 0.000 0.989 255 E CA 1.330 57.740 56.400 0.016 0.000 0.800 255 E CB -0.362 29.361 29.700 0.037 0.000 0.746 255 E HN 0.779 nan 8.360 nan 0.000 0.452 256 Q N 0.292 120.057 119.800 -0.059 0.000 2.084 256 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 256 Q C 2.193 178.148 176.000 -0.076 0.000 0.978 256 Q CA 1.298 57.037 55.803 -0.106 0.000 0.844 256 Q CB -0.109 28.563 28.738 -0.110 0.000 0.898 256 Q HN 0.328 nan 8.270 nan 0.000 0.426 257 E N 1.044 121.218 120.200 -0.044 0.000 2.077 257 E HA -0.233 4.117 4.350 0.001 0.000 0.193 257 E C 2.107 178.700 176.600 -0.013 0.000 0.989 257 E CA 0.828 57.211 56.400 -0.028 0.000 0.800 257 E CB 0.045 29.735 29.700 -0.017 0.000 0.746 257 E HN 0.158 nan 8.360 nan 0.000 0.452 258 R N 0.324 120.824 120.500 0.001 0.000 2.073 258 R HA -0.146 4.194 4.340 0.001 0.000 0.234 258 R C 2.293 178.612 176.300 0.031 0.000 1.134 258 R CA 1.593 57.708 56.100 0.024 0.000 0.952 258 R CB -0.189 30.137 30.300 0.043 0.000 0.850 258 R HN 0.234 nan 8.270 nan 0.000 0.433 259 I N 1.375 121.953 120.570 0.014 0.000 2.179 259 I HA -0.277 3.893 4.170 0.001 0.000 0.242 259 I C 2.381 178.503 176.117 0.009 0.000 1.088 259 I CA 1.364 62.672 61.300 0.014 0.000 1.357 259 I CB -1.097 36.853 38.000 -0.083 0.000 1.051 259 I HN 0.304 nan 8.210 nan 0.000 0.409 260 L N 0.511 121.714 121.223 -0.033 0.000 2.141 260 L HA -0.140 4.201 4.340 0.001 0.000 0.209 260 L C 2.768 179.667 176.870 0.048 0.000 1.094 260 L CA 1.102 55.937 54.840 -0.009 0.000 0.763 260 L CB -0.650 41.376 42.059 -0.055 0.000 0.908 260 L HN 0.181 nan 8.230 nan 0.000 0.437 261 A N -0.207 122.628 122.820 0.024 0.000 1.898 261 A HA -0.142 4.178 4.320 0.001 0.000 0.216 261 A C 2.368 179.965 177.584 0.022 0.000 1.181 261 A CA 1.038 53.085 52.037 0.017 0.000 0.620 261 A CB -0.303 18.704 19.000 0.011 0.000 0.819 261 A HN 0.210 nan 8.150 nan 0.000 0.442 262 R N -1.634 118.895 120.500 0.048 0.000 2.092 262 R HA -0.123 4.218 4.340 0.001 0.000 0.231 262 R C 1.971 178.300 176.300 0.048 0.000 1.119 262 R CA 1.552 57.684 56.100 0.053 0.000 0.970 262 R CB -1.055 29.301 30.300 0.094 0.000 0.864 262 R HN 0.733 nan 8.270 nan 0.000 0.440 263 Y N 2.388 122.663 120.300 -0.042 0.000 2.145 263 Y HA -0.163 4.388 4.550 0.001 0.000 0.286 263 Y C 2.120 177.970 175.900 -0.084 0.000 1.145 263 Y CA 1.469 59.523 58.100 -0.076 0.000 1.148 263 Y CB -0.022 38.346 38.460 -0.153 0.000 0.981 263 Y HN -0.045 nan 8.280 nan 0.000 0.507 264 E N 0.604 120.720 120.200 -0.140 0.000 2.118 264 E HA -0.232 4.118 4.350 0.001 0.000 0.195 264 E C 2.000 178.461 176.600 -0.232 0.000 0.992 264 E CA 1.772 58.053 56.400 -0.200 0.000 0.804 264 E CB -0.241 29.417 29.700 -0.070 0.000 0.741 264 E HN 0.698 nan 8.360 nan 0.000 0.458 265 E N 0.424 120.523 120.200 -0.169 0.000 2.150 265 E HA -0.105 4.246 4.350 0.001 0.000 0.193 265 E C 2.045 178.514 176.600 -0.219 0.000 0.985 265 E CA 1.185 57.489 56.400 -0.161 0.000 0.814 265 E CB -0.044 29.601 29.700 -0.092 0.000 0.752 265 E HN 0.188 nan 8.360 nan 0.000 0.466 266 S N 0.975 116.528 115.700 -0.246 0.000 2.481 266 S HA -0.080 4.391 4.470 0.001 0.000 0.231 266 S C 1.862 176.276 174.600 -0.310 0.000 0.996 266 S CA 0.628 58.683 58.200 -0.242 0.000 0.942 266 S CB -0.489 62.600 63.200 -0.185 0.000 0.768 266 S HN 0.442 nan 8.310 nan 0.000 0.520 267 I N -2.412 117.914 120.570 -0.406 0.000 3.976 267 I HA 0.412 4.583 4.170 0.001 0.000 0.337 267 I C 1.484 177.459 176.117 -0.237 0.000 1.359 267 I CA -0.360 60.733 61.300 -0.344 0.000 1.098 267 I CB -0.283 37.447 38.000 -0.449 0.000 1.027 267 I HN 0.074 nan 8.210 nan 0.000 0.394 268 I N 0.816 121.232 120.570 -0.256 0.000 2.163 268 I HA -0.302 3.868 4.170 0.001 0.000 0.243 268 I C 2.298 178.349 176.117 -0.110 0.000 1.085 268 I CA 1.938 63.109 61.300 -0.214 0.000 1.347 268 I CB -0.458 37.359 38.000 -0.305 0.000 1.044 268 I HN 0.248 nan 8.210 nan 0.000 0.408 269 Y N 0.756 120.964 120.300 -0.152 0.000 2.263 269 Y HA -0.139 4.411 4.550 0.001 0.000 0.292 269 Y C 2.956 178.709 175.900 -0.245 0.000 1.130 269 Y CA 0.699 58.674 58.100 -0.208 0.000 1.179 269 Y CB -1.142 37.127 38.460 -0.318 0.000 0.998 269 Y HN 0.103 nan 8.280 nan 0.000 0.532 270 S N -0.021 115.636 115.700 -0.073 0.000 2.383 270 S HA -0.195 4.276 4.470 0.001 0.000 0.229 270 S C 1.971 176.515 174.600 -0.093 0.000 1.030 270 S CA 1.149 59.278 58.200 -0.118 0.000 1.002 270 S CB -0.281 62.841 63.200 -0.130 0.000 0.829 270 S HN 0.443 nan 8.310 nan 0.000 0.467 271 R N 0.741 121.195 120.500 -0.076 0.000 2.237 271 R HA 0.078 4.419 4.340 0.001 0.000 0.219 271 R C 1.706 177.975 176.300 -0.051 0.000 1.080 271 R CA 0.750 56.820 56.100 -0.050 0.000 0.995 271 R CB -0.094 30.185 30.300 -0.035 0.000 0.875 271 R HN 0.334 nan 8.270 nan 0.000 0.462 272 R N -0.505 119.954 120.500 -0.068 0.000 2.397 272 R HA 0.139 4.480 4.340 0.001 0.000 0.241 272 R C 1.053 177.275 176.300 -0.130 0.000 0.914 272 R CA -0.007 56.031 56.100 -0.103 0.000 1.071 272 R CB 0.896 31.137 30.300 -0.097 0.000 1.116 272 R HN 0.007 nan 8.270 nan 0.000 0.524 273 V N -1.057 118.782 119.914 -0.125 0.000 3.029 273 V HA 0.371 4.491 4.120 0.001 0.000 0.230 273 V C 0.889 176.921 176.094 -0.103 0.000 1.254 273 V CA 0.766 62.982 62.300 -0.139 0.000 1.276 273 V CB 0.857 32.547 31.823 -0.221 0.000 1.080 273 V HN 0.519 nan 8.190 nan 0.000 0.495 274 G N 0.967 109.709 108.800 -0.098 0.000 2.466 274 G HA2 -0.153 3.808 3.960 0.001 0.000 0.316 274 G HA3 -0.153 3.808 3.960 0.001 0.000 0.316 274 G C -0.793 174.064 174.900 -0.071 0.000 1.270 274 G CA -0.127 44.931 45.100 -0.071 0.000 0.982 274 G HN 0.369 nan 8.290 nan 0.000 0.506 275 N N 0.415 119.087 118.700 -0.046 0.000 2.475 275 N HA 0.350 5.091 4.740 0.001 0.000 0.267 275 N C 1.211 176.643 175.510 -0.129 0.000 1.169 275 N CA -0.153 52.867 53.050 -0.049 0.000 0.947 275 N CB 0.570 39.066 38.487 0.014 0.000 1.061 275 N HN 0.499 nan 8.380 nan 0.000 0.466 276 L N 4.347 125.542 121.223 -0.047 0.000 2.769 276 L HA 0.113 4.453 4.340 0.001 0.000 0.240 276 L C 0.300 177.256 176.870 0.143 0.000 1.163 276 L CA -0.397 54.433 54.840 -0.017 0.000 0.962 276 L CB -0.365 41.699 42.059 0.008 0.000 1.258 276 L HN 0.483 nan 8.230 nan 0.000 0.513 277 Y N -0.164 120.226 120.300 0.151 0.000 2.817 277 Y HA -0.531 4.020 4.550 0.001 0.000 0.471 277 Y C 2.580 178.575 175.900 0.158 0.000 1.142 277 Y CA 1.725 59.916 58.100 0.152 0.000 2.725 277 Y CB -1.957 36.553 38.460 0.084 0.000 1.169 277 Y HN 0.383 nan 8.280 nan 0.000 0.619 278 T N -1.818 112.922 114.554 0.310 0.000 2.778 278 T HA -0.066 4.285 4.350 0.001 0.000 0.269 278 T C 1.836 176.704 174.700 0.281 0.000 1.050 278 T CA 1.887 64.114 62.100 0.210 0.000 1.137 278 T CB -1.058 67.895 68.868 0.142 0.000 0.860 278 T HN 0.811 nan 8.240 nan 0.000 0.468 279 G N 0.113 109.069 108.800 0.260 0.000 2.880 279 G HA2 0.134 4.095 3.960 0.001 0.000 0.209 279 G HA3 0.134 4.095 3.960 0.001 0.000 0.209 279 G C 1.639 176.659 174.900 0.200 0.000 1.157 279 G CA 0.402 45.659 45.100 0.261 0.000 0.779 279 G HN 0.519 nan 8.290 nan 0.000 0.539 280 S N 0.631 116.446 115.700 0.193 0.000 2.353 280 S HA -0.177 4.294 4.470 0.001 0.000 0.222 280 S C 2.182 176.797 174.600 0.026 0.000 1.035 280 S CA 1.358 59.614 58.200 0.093 0.000 1.025 280 S CB -0.304 62.953 63.200 0.094 0.000 0.902 280 S HN 0.332 nan 8.310 nan 0.000 0.440 281 L N 0.779 122.018 121.223 0.026 0.000 2.042 281 L HA -0.113 4.228 4.340 0.001 0.000 0.210 281 L C 1.892 178.540 176.870 -0.370 0.000 1.076 281 L CA 1.862 56.575 54.840 -0.213 0.000 0.749 281 L CB -0.898 40.909 42.059 -0.420 0.000 0.893 281 L HN 0.285 nan 8.230 nan 0.000 0.432 282 Y N -1.295 119.058 120.300 0.088 0.000 2.373 282 Y HA -0.110 4.440 4.550 0.001 0.000 0.293 282 Y C 2.227 178.158 175.900 0.052 0.000 1.129 282 Y CA 1.074 59.219 58.100 0.075 0.000 1.226 282 Y CB -0.557 37.953 38.460 0.083 0.000 1.000 282 Y HN 0.253 nan 8.280 nan 0.000 0.549 283 L N -0.091 121.171 121.223 0.065 0.000 2.109 283 L HA 0.031 4.372 4.340 0.001 0.000 0.207 283 L C 2.332 179.192 176.870 -0.017 0.000 1.086 283 L CA 1.970 56.778 54.840 -0.053 0.000 0.760 283 L CB -1.067 40.870 42.059 -0.203 0.000 0.910 283 L HN 0.161 nan 8.230 nan 0.000 0.437 284 G N -0.380 108.396 108.800 -0.040 0.000 2.418 284 G HA2 -0.269 3.691 3.960 0.001 0.000 0.217 284 G HA3 -0.269 3.691 3.960 0.001 0.000 0.217 284 G C 1.553 176.443 174.900 -0.017 0.000 1.158 284 G CA 0.914 45.982 45.100 -0.053 0.000 0.771 284 G HN 0.409 nan 8.290 nan 0.000 0.545 285 L N 0.837 122.064 121.223 0.007 0.000 2.017 285 L HA 0.070 4.411 4.340 0.001 0.000 0.208 285 L C 2.665 179.601 176.870 0.110 0.000 1.073 285 L CA 1.382 56.251 54.840 0.048 0.000 0.745 285 L CB -0.429 41.688 42.059 0.097 0.000 0.894 285 L HN 0.264 nan 8.230 nan 0.000 0.432 286 I N -1.215 119.461 120.570 0.176 0.000 2.208 286 I HA -0.312 3.859 4.170 0.001 0.000 0.245 286 I C 2.668 178.945 176.117 0.267 0.000 1.097 286 I CA 1.510 62.980 61.300 0.283 0.000 1.363 286 I CB -0.568 37.657 38.000 0.375 0.000 1.051 286 I HN 0.344 nan 8.210 nan 0.000 0.413 287 S N 0.941 116.725 115.700 0.139 0.000 2.370 287 S HA -0.152 4.319 4.470 0.001 0.000 0.226 287 S C 2.056 176.576 174.600 -0.132 0.000 1.033 287 S CA 1.355 59.442 58.200 -0.188 0.000 1.011 287 S CB -0.255 62.774 63.200 -0.285 0.000 0.852 287 S HN 0.304 nan 8.310 nan 0.000 0.457 288 L N 0.844 122.043 121.223 -0.040 0.000 2.017 288 L HA -0.095 4.246 4.340 0.001 0.000 0.208 288 L C 2.440 179.344 176.870 0.056 0.000 1.073 288 L CA 1.186 56.020 54.840 -0.010 0.000 0.745 288 L CB -0.549 41.512 42.059 0.003 0.000 0.894 288 L HN 0.347 nan 8.230 nan 0.000 0.432 289 L N -0.501 120.788 121.223 0.109 0.000 2.042 289 L HA -0.246 4.094 4.340 0.001 0.000 0.210 289 L C 2.309 179.331 176.870 0.254 0.000 1.076 289 L CA 1.578 56.546 54.840 0.213 0.000 0.749 289 L CB -0.437 41.765 42.059 0.239 0.000 0.893 289 L HN 0.345 nan 8.230 nan 0.000 0.432 290 E N -1.075 119.242 120.200 0.196 0.000 2.400 290 E HA -0.008 4.342 4.350 0.001 0.000 0.195 290 E C 1.270 177.910 176.600 0.067 0.000 1.012 290 E CA 0.185 56.690 56.400 0.175 0.000 0.875 290 E CB 0.224 30.107 29.700 0.305 0.000 0.859 290 E HN 0.482 nan 8.360 nan 0.000 0.498 291 N N 0.531 119.218 118.700 -0.022 0.000 2.332 291 N HA 0.085 4.826 4.740 0.001 0.000 0.190 291 N C 0.120 175.610 175.510 -0.033 0.000 1.117 291 N CA 0.165 53.170 53.050 -0.075 0.000 0.883 291 N CB 0.801 39.154 38.487 -0.222 0.000 1.089 291 N HN -0.059 nan 8.380 nan 0.000 0.480 292 A N 1.710 124.530 122.820 -0.001 0.000 2.539 292 A HA 0.239 4.560 4.320 0.001 0.000 0.306 292 A C 1.459 179.077 177.584 0.057 0.000 1.392 292 A CA -0.201 51.848 52.037 0.021 0.000 1.060 292 A CB -0.367 18.651 19.000 0.030 0.000 1.134 292 A HN 0.285 nan 8.150 nan 0.000 0.542 293 T N -0.510 114.067 114.554 0.038 0.000 2.962 293 T HA -0.170 4.181 4.350 0.001 0.000 0.270 293 T C 1.503 176.238 174.700 0.058 0.000 1.088 293 T CA 1.953 64.080 62.100 0.045 0.000 1.127 293 T CB -0.675 68.207 68.868 0.024 0.000 0.883 293 T HN 0.780 nan 8.240 nan 0.000 0.493 294 T N -0.105 114.484 114.554 0.058 0.000 3.088 294 T HA 0.339 4.690 4.350 0.001 0.000 0.259 294 T C 0.773 175.525 174.700 0.086 0.000 1.122 294 T CA -0.328 61.810 62.100 0.063 0.000 1.095 294 T CB -0.591 68.308 68.868 0.053 0.000 0.930 294 T HN 0.390 nan 8.240 nan 0.000 0.508 295 L N 1.556 122.846 121.223 0.112 0.000 2.439 295 L HA 0.531 4.872 4.340 0.001 0.000 0.269 295 L C 0.588 177.582 176.870 0.208 0.000 1.179 295 L CA -0.257 54.666 54.840 0.139 0.000 0.828 295 L CB 1.014 43.151 42.059 0.130 0.000 1.106 295 L HN 0.198 nan 8.230 nan 0.000 0.467 296 T N 0.956 115.629 114.554 0.197 0.000 2.792 296 T HA 0.596 4.947 4.350 0.001 0.000 0.303 296 T C -0.816 174.026 174.700 0.237 0.000 1.310 296 T CA -0.243 62.005 62.100 0.246 0.000 1.007 296 T CB 1.471 70.423 68.868 0.140 0.000 1.335 296 T HN 0.712 nan 8.240 nan 0.000 0.504 297 A N 0.389 123.367 122.820 0.263 0.000 2.565 297 A HA 0.474 4.794 4.320 0.001 0.000 0.237 297 A C 1.633 179.280 177.584 0.106 0.000 1.053 297 A CA 1.145 53.300 52.037 0.196 0.000 0.755 297 A CB -1.250 17.854 19.000 0.172 0.000 0.980 297 A HN 2.219 nan 8.150 nan 0.000 0.506 298 G N 2.006 110.848 108.800 0.071 0.000 2.241 298 G HA2 -0.265 3.696 3.960 0.001 0.000 0.244 298 G HA3 -0.265 3.696 3.960 0.001 0.000 0.244 298 G C 0.267 175.187 174.900 0.033 0.000 0.998 298 G CA 0.332 45.460 45.100 0.046 0.000 0.621 298 G HN 0.969 nan 8.290 nan 0.000 0.519 299 N N 1.077 119.798 118.700 0.035 0.000 2.416 299 N HA 0.333 5.074 4.740 0.001 0.000 0.246 299 N C -0.132 175.393 175.510 0.025 0.000 1.260 299 N CA 0.111 53.181 53.050 0.033 0.000 0.897 299 N CB 0.236 38.749 38.487 0.043 0.000 1.110 299 N HN 0.186 nan 8.380 nan 0.000 0.439 300 Q N 2.049 121.873 119.800 0.040 0.000 2.290 300 Q HA 0.403 4.744 4.340 0.001 0.000 0.259 300 Q C -0.490 175.625 176.000 0.193 0.000 0.941 300 Q CA -0.277 55.566 55.803 0.066 0.000 0.912 300 Q CB 1.864 30.570 28.738 -0.053 0.000 1.244 300 Q HN 0.463 nan 8.270 nan 0.000 0.441 301 I N 1.557 122.231 120.570 0.174 0.000 2.378 301 I HA 0.390 4.560 4.170 0.001 0.000 0.291 301 I C 0.588 176.752 176.117 0.078 0.000 0.992 301 I CA -0.516 60.867 61.300 0.140 0.000 1.154 301 I CB 1.492 39.494 38.000 0.004 0.000 1.315 301 I HN 0.503 nan 8.210 nan 0.000 0.448 302 G N 6.764 115.542 108.800 -0.036 0.000 2.332 302 G HA2 0.630 4.591 3.960 0.001 0.000 0.310 302 G HA3 0.630 4.591 3.960 0.001 0.000 0.310 302 G C -0.922 173.556 174.900 -0.702 0.000 1.123 302 G CA -0.323 44.445 45.100 -0.552 0.000 0.873 302 G HN 0.393 nan 8.290 nan 0.000 0.460 303 L N 1.903 122.400 121.223 -1.209 0.000 2.356 303 L HA 0.479 4.820 4.340 0.001 0.000 0.277 303 L C -0.823 175.490 176.870 -0.929 0.000 0.996 303 L CA -0.688 53.531 54.840 -1.034 0.000 0.822 303 L CB 2.064 43.346 42.059 -1.295 0.000 1.256 303 L HN 0.506 nan 8.230 nan 0.000 0.413 304 F N 2.861 122.444 119.950 -0.611 0.000 2.375 304 F HA 0.638 5.165 4.527 0.000 0.000 0.361 304 F C 0.063 175.861 175.800 -0.003 0.000 1.117 304 F CA -0.371 57.494 58.000 -0.226 0.000 1.037 304 F CB 1.493 40.252 39.000 -0.402 0.000 1.192 304 F HN 0.416 nan 8.300 nan 0.000 0.452 305 S N 6.235 121.697 115.700 -0.397 0.000 2.489 305 S HA 0.550 5.021 4.470 0.001 0.000 0.291 305 S C -1.547 172.779 174.600 -0.457 0.000 1.151 305 S CA -0.263 57.803 58.200 -0.224 0.000 1.082 305 S CB 0.550 63.868 63.200 0.197 0.000 1.019 305 S HN 0.669 nan 8.310 nan 0.000 0.492 306 Y N 2.176 122.227 120.300 -0.415 0.000 2.512 306 Y HA 0.666 5.217 4.550 0.001 0.000 0.348 306 Y C -0.216 175.545 175.900 -0.232 0.000 0.990 306 Y CA -0.450 57.465 58.100 -0.308 0.000 1.033 306 Y CB 1.929 40.375 38.460 -0.024 0.000 1.259 306 Y HN 0.790 nan 8.280 nan 0.000 0.461 307 G N 2.727 110.921 108.800 -1.009 0.000 2.732 307 G HA2 0.461 4.421 3.960 0.001 0.000 0.295 307 G HA3 0.461 4.421 3.960 0.001 0.000 0.295 307 G C -1.473 172.863 174.900 -0.940 0.000 1.456 307 G CA -0.785 43.907 45.100 -0.681 0.000 1.050 307 G HN 0.663 nan 8.290 nan 0.000 0.525 308 S N -0.272 115.144 115.700 -0.474 0.000 2.576 308 S HA 0.562 5.033 4.470 0.001 0.000 0.272 308 S C 1.463 175.993 174.600 -0.117 0.000 1.352 308 S CA 1.243 59.370 58.200 -0.120 0.000 1.021 308 S CB 1.279 64.574 63.200 0.159 0.000 0.887 308 S HN 2.011 nan 8.310 nan 0.000 0.542 309 G N 0.133 108.898 108.800 -0.060 0.000 2.699 309 G HA2 0.149 4.110 3.960 0.001 0.000 0.198 309 G HA3 0.149 4.110 3.960 0.001 0.000 0.198 309 G C -0.161 174.611 174.900 -0.213 0.000 1.033 309 G CA 0.021 45.022 45.100 -0.165 0.000 0.728 309 G HN 1.268 nan 8.290 nan 0.000 0.484 310 A N -0.626 122.096 122.820 -0.164 0.000 2.498 310 A HA 0.902 5.222 4.320 0.001 0.000 0.298 310 A C -1.088 176.332 177.584 -0.273 0.000 1.075 310 A CA -0.136 51.764 52.037 -0.229 0.000 0.714 310 A CB 2.335 21.267 19.000 -0.114 0.000 1.299 310 A HN 1.331 nan 8.150 nan 0.000 0.407 311 V N 0.168 119.819 119.914 -0.439 0.000 2.789 311 V HA 0.868 4.988 4.120 0.001 0.000 0.311 311 V C 0.115 175.876 176.094 -0.555 0.000 1.073 311 V CA 0.023 62.031 62.300 -0.487 0.000 0.921 311 V CB 1.680 33.110 31.823 -0.656 0.000 1.009 311 V HN 1.701 nan 8.190 nan 0.000 0.426 312 A N 3.230 125.834 122.820 -0.361 0.000 2.556 312 A HA 0.977 5.298 4.320 0.001 0.000 0.294 312 A C -1.053 176.511 177.584 -0.033 0.000 1.091 312 A CA -0.570 51.384 52.037 -0.139 0.000 0.704 312 A CB 2.285 21.433 19.000 0.247 0.000 1.300 312 A HN 0.858 nan 8.150 nan 0.000 0.406 313 E N -0.014 120.272 120.200 0.143 0.000 2.363 313 E HA 0.538 4.889 4.350 0.001 0.000 0.281 313 E C -2.253 174.635 176.600 0.480 0.000 0.953 313 E CA -0.422 56.163 56.400 0.307 0.000 0.778 313 E CB 1.672 31.577 29.700 0.342 0.000 1.220 313 E HN 0.601 nan 8.360 nan 0.000 0.431 314 F N 5.403 125.563 119.950 0.351 0.000 2.507 314 F HA 0.707 5.234 4.527 0.001 0.000 0.325 314 F C -1.530 174.455 175.800 0.308 0.000 1.116 314 F CA -0.495 57.657 58.000 0.253 0.000 0.930 314 F CB 0.880 39.931 39.000 0.086 0.000 1.146 314 F HN 0.441 nan 8.300 nan 0.000 0.447 315 F N 1.167 120.793 119.950 -0.539 0.000 2.686 315 F HA 0.799 5.326 4.527 0.001 0.000 0.311 315 F C -1.445 174.135 175.800 -0.367 0.000 1.128 315 F CA -1.154 56.705 58.000 -0.237 0.000 0.946 315 F CB 1.136 40.104 39.000 -0.053 0.000 1.336 315 F HN 0.262 nan 8.300 nan 0.000 0.457 316 T N 0.426 115.002 114.554 0.037 0.000 2.885 316 T HA 0.795 5.146 4.350 0.001 0.000 0.285 316 T C -0.307 174.458 174.700 0.108 0.000 1.019 316 T CA -0.604 61.519 62.100 0.039 0.000 1.010 316 T CB 1.666 70.700 68.868 0.278 0.000 1.022 316 T HN 1.101 nan 8.240 nan 0.000 0.466 317 G N 0.658 109.491 108.800 0.056 0.000 2.571 317 G HA2 0.632 4.593 3.960 0.001 0.000 0.304 317 G HA3 0.632 4.593 3.960 0.001 0.000 0.304 317 G C -1.605 173.325 174.900 0.049 0.000 1.314 317 G CA -0.568 44.575 45.100 0.072 0.000 0.975 317 G HN 0.688 nan 8.290 nan 0.000 0.485 318 E N 1.657 121.880 120.200 0.038 0.000 2.171 318 E HA 0.411 4.761 4.350 0.001 0.000 0.271 318 E C -0.289 176.298 176.600 -0.021 0.000 0.916 318 E CA -0.678 55.731 56.400 0.016 0.000 0.774 318 E CB 1.322 31.038 29.700 0.028 0.000 1.128 318 E HN 0.355 nan 8.360 nan 0.000 0.403 319 L N 4.038 125.217 121.223 -0.073 0.000 2.462 319 L HA 0.132 4.473 4.340 0.001 0.000 0.272 319 L C -0.175 176.686 176.870 -0.015 0.000 1.166 319 L CA -0.419 54.317 54.840 -0.173 0.000 0.880 319 L CB 0.714 42.553 42.059 -0.368 0.000 1.142 319 L HN 0.378 nan 8.230 nan 0.000 0.473 320 V N 3.306 123.247 119.914 0.044 0.000 2.607 320 V HA 0.273 4.394 4.120 0.001 0.000 0.289 320 V C 0.801 177.033 176.094 0.230 0.000 1.053 320 V CA -0.781 61.590 62.300 0.119 0.000 0.996 320 V CB 1.426 33.305 31.823 0.093 0.000 0.995 320 V HN 0.911 nan 8.190 nan 0.000 0.476 321 A N 3.787 126.706 122.820 0.165 0.000 2.566 321 A HA 0.465 4.786 4.320 0.001 0.000 0.245 321 A C 1.493 179.176 177.584 0.165 0.000 1.056 321 A CA 0.702 52.836 52.037 0.162 0.000 0.757 321 A CB -0.748 18.312 19.000 0.101 0.000 0.979 321 A HN 2.216 nan 8.150 nan 0.000 0.508 322 G N 1.539 110.425 108.800 0.143 0.000 2.176 322 G HA2 -0.348 3.613 3.960 0.001 0.000 0.253 322 G HA3 -0.348 3.613 3.960 0.001 0.000 0.253 322 G C 0.662 175.668 174.900 0.177 0.000 0.979 322 G CA 1.047 46.215 45.100 0.113 0.000 0.641 322 G HN 2.006 nan 8.290 nan 0.000 0.530 323 Y N 0.270 120.666 120.300 0.161 0.000 2.256 323 Y HA 0.006 4.557 4.550 0.001 0.000 0.288 323 Y C 2.397 178.406 175.900 0.182 0.000 1.155 323 Y CA 2.043 60.256 58.100 0.188 0.000 1.203 323 Y CB -0.588 37.942 38.460 0.117 0.000 0.980 323 Y HN 0.352 nan 8.280 nan 0.000 0.530 324 Q N 1.128 120.503 119.800 -0.708 0.000 2.297 324 Q HA -0.144 4.196 4.340 0.001 0.000 0.208 324 Q C 1.206 177.091 176.000 -0.192 0.000 0.981 324 Q CA 1.876 57.384 55.803 -0.492 0.000 0.876 324 Q CB -0.513 27.905 28.738 -0.533 0.000 0.921 324 Q HN 0.758 nan 8.270 nan 0.000 0.446 325 N N -0.898 117.699 118.700 -0.173 0.000 2.398 325 N HA -0.016 4.725 4.740 0.001 0.000 0.188 325 N C -0.160 175.037 175.510 -0.521 0.000 1.122 325 N CA 0.219 53.073 53.050 -0.328 0.000 0.866 325 N CB 0.300 38.533 38.487 -0.424 0.000 0.970 325 N HN 0.322 nan 8.380 nan 0.000 0.462 326 H N -0.500 118.578 119.070 0.013 0.000 2.562 326 H HA 0.314 4.870 4.556 0.001 0.000 0.249 326 H C -0.317 175.047 175.328 0.060 0.000 1.195 326 H CA -0.272 55.800 56.048 0.039 0.000 0.938 326 H CB 0.371 30.171 29.762 0.063 0.000 1.891 326 H HN -0.010 nan 8.280 nan 0.000 0.595 327 L N 0.038 121.321 121.223 0.101 0.000 2.578 327 L HA 0.408 4.749 4.340 0.001 0.000 0.259 327 L C 0.613 177.481 176.870 -0.004 0.000 1.082 327 L CA -0.831 54.074 54.840 0.107 0.000 0.843 327 L CB 0.968 43.113 42.059 0.143 0.000 1.535 327 L HN 0.195 nan 8.230 nan 0.000 0.510 328 Q N -0.045 119.702 119.800 -0.089 0.000 2.144 328 Q HA 0.113 4.453 4.340 0.001 0.000 0.305 328 Q C 0.657 176.412 176.000 -0.407 0.000 0.876 328 Q CA -0.105 55.489 55.803 -0.349 0.000 1.130 328 Q CB 1.211 29.548 28.738 -0.669 0.000 1.267 328 Q HN 0.522 nan 8.270 nan 0.000 0.433 329 K N 1.724 122.079 120.400 -0.074 0.000 2.044 329 K HA -0.247 4.073 4.320 0.001 0.000 0.210 329 K C 1.762 178.369 176.600 0.013 0.000 1.049 329 K CA 1.915 58.247 56.287 0.076 0.000 0.927 329 K CB 0.278 32.850 32.500 0.120 0.000 0.713 329 K HN 0.279 nan 8.250 nan 0.000 0.443 330 E N -0.554 119.622 120.200 -0.040 0.000 2.058 330 E HA -0.183 4.168 4.350 0.001 0.000 0.194 330 E C 1.662 178.220 176.600 -0.071 0.000 0.997 330 E CA 1.902 58.280 56.400 -0.037 0.000 0.801 330 E CB -0.021 29.654 29.700 -0.042 0.000 0.746 330 E HN 0.301 nan 8.360 nan 0.000 0.450 331 T N -0.323 114.141 114.554 -0.151 0.000 2.708 331 T HA -0.166 4.185 4.350 0.001 0.000 0.266 331 T C 1.455 176.060 174.700 -0.158 0.000 1.037 331 T CA 1.720 63.717 62.100 -0.171 0.000 1.146 331 T CB -0.496 68.223 68.868 -0.248 0.000 0.865 331 T HN 0.423 nan 8.240 nan 0.000 0.435 332 H N 0.261 119.190 119.070 -0.234 0.000 2.353 332 H HA 0.079 4.635 4.556 0.001 0.000 0.300 332 H C 2.297 177.495 175.328 -0.216 0.000 1.090 332 H CA 0.809 56.611 56.048 -0.410 0.000 1.327 332 H CB -0.122 29.383 29.762 -0.429 0.000 1.383 332 H HN 0.181 nan 8.280 nan 0.000 0.508 333 L N 0.180 121.435 121.223 0.052 0.000 2.056 333 L HA -0.150 4.190 4.340 0.001 0.000 0.207 333 L C 2.814 179.688 176.870 0.007 0.000 1.078 333 L CA 0.725 55.602 54.840 0.062 0.000 0.749 333 L CB -0.331 41.784 42.059 0.093 0.000 0.901 333 L HN 0.336 nan 8.230 nan 0.000 0.433 334 A N -0.382 122.429 122.820 -0.015 0.000 1.930 334 A HA -0.208 4.113 4.320 0.001 0.000 0.217 334 A C 2.161 179.720 177.584 -0.042 0.000 1.175 334 A CA 1.328 53.352 52.037 -0.022 0.000 0.627 334 A CB -0.584 18.401 19.000 -0.025 0.000 0.815 334 A HN 0.297 nan 8.150 nan 0.000 0.443 335 L N -0.288 120.890 121.223 -0.074 0.000 2.046 335 L HA -0.118 4.223 4.340 0.001 0.000 0.208 335 L C 2.356 179.158 176.870 -0.114 0.000 1.077 335 L CA 1.635 56.403 54.840 -0.120 0.000 0.747 335 L CB -0.418 41.514 42.059 -0.211 0.000 0.896 335 L HN 0.420 nan 8.230 nan 0.000 0.432 336 L N -1.229 119.945 121.223 -0.082 0.000 2.044 336 L HA -0.154 4.187 4.340 0.001 0.000 0.205 336 L C 2.156 178.976 176.870 -0.083 0.000 1.075 336 L CA 1.123 55.912 54.840 -0.085 0.000 0.747 336 L CB -0.761 41.265 42.059 -0.055 0.000 0.903 336 L HN 0.221 nan 8.230 nan 0.000 0.435 337 D N 0.095 120.468 120.400 -0.044 0.000 2.178 337 D HA -0.151 4.489 4.640 0.001 0.000 0.202 337 D C 1.495 177.800 176.300 0.008 0.000 0.974 337 D CA 1.129 55.117 54.000 -0.021 0.000 0.841 337 D CB -0.380 40.419 40.800 -0.002 0.000 0.953 337 D HN 0.434 nan 8.370 nan 0.000 0.478 338 N N 0.158 118.856 118.700 -0.002 0.000 2.461 338 N HA 0.024 4.764 4.740 0.001 0.000 0.188 338 N C 0.192 175.715 175.510 0.023 0.000 1.134 338 N CA -0.174 52.882 53.050 0.010 0.000 0.878 338 N CB 0.472 38.956 38.487 -0.006 0.000 0.972 338 N HN 0.054 nan 8.380 nan 0.000 0.456 339 R N 0.696 121.225 120.500 0.049 0.000 2.641 339 R HA 0.142 4.482 4.340 0.001 0.000 0.269 339 R C -0.067 176.347 176.300 0.191 0.000 1.074 339 R CA 0.325 56.486 56.100 0.102 0.000 1.133 339 R CB 0.520 30.944 30.300 0.206 0.000 1.029 339 R HN -0.064 nan 8.270 nan 0.000 0.488 340 T N 1.912 116.537 114.554 0.118 0.000 2.771 340 T HA 0.061 4.412 4.350 0.001 0.000 0.291 340 T C -0.068 174.619 174.700 -0.022 0.000 0.954 340 T CA -0.454 61.710 62.100 0.108 0.000 1.045 340 T CB 0.920 69.887 68.868 0.165 0.000 0.917 340 T HN 0.431 nan 8.240 nan 0.000 0.484 341 E N 3.842 123.918 120.200 -0.207 0.000 2.259 341 E HA 0.265 4.616 4.350 0.001 0.000 0.281 341 E C -0.695 175.742 176.600 -0.270 0.000 1.037 341 E CA -0.413 55.615 56.400 -0.621 0.000 0.854 341 E CB 0.481 29.886 29.700 -0.490 0.000 1.051 341 E HN 0.506 nan 8.360 nan 0.000 0.409 342 L N 3.262 124.329 121.223 -0.259 0.000 2.343 342 L HA 0.294 4.634 4.340 0.001 0.000 0.275 342 L C 0.606 177.435 176.870 -0.068 0.000 1.056 342 L CA -0.790 53.997 54.840 -0.089 0.000 0.804 342 L CB 1.611 43.661 42.059 -0.015 0.000 1.203 342 L HN 0.602 nan 8.230 nan 0.000 0.440 343 S N 1.237 116.928 115.700 -0.015 0.000 2.645 343 S HA 0.283 4.754 4.470 0.001 0.000 0.266 343 S C 1.263 175.896 174.600 0.055 0.000 1.258 343 S CA -0.827 57.376 58.200 0.005 0.000 0.990 343 S CB 1.059 64.265 63.200 0.011 0.000 0.967 343 S HN 0.438 nan 8.310 nan 0.000 0.556 344 I N 0.929 121.538 120.570 0.065 0.000 2.286 344 I HA -0.141 4.029 4.170 0.001 0.000 0.248 344 I C 2.784 178.992 176.117 0.152 0.000 1.115 344 I CA 1.688 63.074 61.300 0.142 0.000 1.392 344 I CB -2.420 35.640 38.000 0.099 0.000 1.065 344 I HN 0.850 nan 8.210 nan 0.000 0.418 345 A N 0.883 123.746 122.820 0.072 0.000 1.877 345 A HA -0.199 4.122 4.320 0.001 0.000 0.216 345 A C 2.263 179.863 177.584 0.027 0.000 1.186 345 A CA 1.537 53.596 52.037 0.037 0.000 0.620 345 A CB -0.610 18.402 19.000 0.019 0.000 0.822 345 A HN 0.484 nan 8.150 nan 0.000 0.443 346 E N -1.553 118.669 120.200 0.037 0.000 2.110 346 E HA -0.211 4.140 4.350 0.001 0.000 0.193 346 E C 1.887 178.509 176.600 0.036 0.000 0.988 346 E CA 1.454 57.863 56.400 0.015 0.000 0.804 346 E CB -0.369 29.332 29.700 0.001 0.000 0.745 346 E HN 0.818 nan 8.360 nan 0.000 0.458 347 Y N 2.258 122.542 120.300 -0.026 0.000 2.114 347 Y HA -0.202 4.348 4.550 0.001 0.000 0.284 347 Y C 1.815 177.747 175.900 0.054 0.000 1.143 347 Y CA 1.779 59.882 58.100 0.006 0.000 1.135 347 Y CB -0.193 38.265 38.460 -0.003 0.000 0.980 347 Y HN -0.055 nan 8.280 nan 0.000 0.499 348 E N 0.273 120.252 120.200 -0.368 0.000 2.153 348 E HA -0.174 4.176 4.350 0.001 0.000 0.194 348 E C 2.343 178.838 176.600 -0.176 0.000 0.988 348 E CA 0.910 57.051 56.400 -0.431 0.000 0.811 348 E CB -0.305 29.267 29.700 -0.214 0.000 0.746 348 E HN 0.614 nan 8.360 nan 0.000 0.466 349 A N 1.374 124.136 122.820 -0.095 0.000 1.898 349 A HA -0.138 4.183 4.320 0.001 0.000 0.216 349 A C 2.112 179.673 177.584 -0.039 0.000 1.181 349 A CA 1.159 53.167 52.037 -0.047 0.000 0.620 349 A CB -0.390 18.589 19.000 -0.035 0.000 0.819 349 A HN 0.212 nan 8.150 nan 0.000 0.442 350 M N -2.013 117.557 119.600 -0.050 0.000 2.200 350 M HA -0.028 4.452 4.480 0.001 0.000 0.265 350 M C 1.934 178.232 176.300 -0.003 0.000 1.066 350 M CA 1.678 56.953 55.300 -0.041 0.000 1.127 350 M CB -0.161 32.401 32.600 -0.065 0.000 1.379 350 M HN 0.445 nan 8.290 nan 0.000 0.420 351 F N 0.796 120.634 119.950 -0.186 0.000 2.163 351 F HA 0.020 4.548 4.527 0.001 0.000 0.297 351 F C 2.157 177.914 175.800 -0.072 0.000 1.094 351 F CA 1.552 59.459 58.000 -0.155 0.000 1.290 351 F CB -0.432 38.325 39.000 -0.405 0.000 1.017 351 F HN 0.149 nan 8.300 nan 0.000 0.483 352 A N -0.330 122.612 122.820 0.203 0.000 2.067 352 A HA -0.076 4.244 4.320 0.001 0.000 0.217 352 A C 1.135 178.742 177.584 0.038 0.000 1.156 352 A CA 0.253 52.385 52.037 0.158 0.000 0.683 352 A CB -0.878 18.188 19.000 0.111 0.000 0.808 352 A HN 0.475 nan 8.150 nan 0.000 0.455 353 E N 1.404 121.602 120.200 -0.003 0.000 2.452 353 E HA 0.173 4.523 4.350 0.001 0.000 0.261 353 E C -0.156 176.418 176.600 -0.043 0.000 0.987 353 E CA 0.519 56.905 56.400 -0.022 0.000 0.926 353 E CB 0.381 30.064 29.700 -0.029 0.000 0.934 353 E HN 0.423 nan 8.360 nan 0.000 0.452 354 T N 2.324 116.856 114.554 -0.036 0.000 2.855 354 T HA 0.424 4.774 4.350 0.001 0.000 0.281 354 T C -0.456 174.216 174.700 -0.046 0.000 1.007 354 T CA -1.057 61.013 62.100 -0.050 0.000 1.009 354 T CB 1.193 70.036 68.868 -0.041 0.000 0.983 354 T HN 0.351 nan 8.240 nan 0.000 0.455 355 L N 2.762 123.953 121.223 -0.054 0.000 2.255 355 L HA 0.469 4.810 4.340 0.001 0.000 0.289 355 L C -0.413 176.430 176.870 -0.045 0.000 1.046 355 L CA -0.141 54.671 54.840 -0.047 0.000 0.816 355 L CB 0.633 42.661 42.059 -0.051 0.000 1.197 355 L HN 0.743 nan 8.230 nan 0.000 0.427 356 D N 2.918 123.295 120.400 -0.038 0.000 2.411 356 D HA 0.080 4.720 4.640 0.001 0.000 0.225 356 D C 1.189 177.468 176.300 -0.035 0.000 1.156 356 D CA 0.228 54.207 54.000 -0.034 0.000 0.874 356 D CB 1.455 42.239 40.800 -0.028 0.000 1.034 356 D HN 0.766 nan 8.370 nan 0.000 0.502 357 T N 0.488 115.020 114.554 -0.036 0.000 3.007 357 T HA -0.144 4.207 4.350 0.001 0.000 0.270 357 T C 0.931 175.613 174.700 -0.030 0.000 1.107 357 T CA 0.690 62.768 62.100 -0.036 0.000 1.118 357 T CB 0.072 68.920 68.868 -0.033 0.000 0.889 357 T HN 0.132 nan 8.240 nan 0.000 0.506 358 D N 0.798 121.183 120.400 -0.025 0.000 2.363 358 D HA 0.247 4.888 4.640 0.001 0.000 0.226 358 D C 0.179 176.467 176.300 -0.021 0.000 1.020 358 D CA 0.319 54.307 54.000 -0.021 0.000 0.892 358 D CB -0.090 40.700 40.800 -0.017 0.000 0.900 358 D HN 0.533 nan 8.370 nan 0.000 0.531 359 I N 1.214 121.770 120.570 -0.024 0.000 2.362 359 I HA 0.137 4.308 4.170 0.001 0.000 0.289 359 I C -0.229 175.872 176.117 -0.027 0.000 0.994 359 I CA -0.973 60.313 61.300 -0.023 0.000 1.158 359 I CB 1.568 39.554 38.000 -0.022 0.000 1.315 359 I HN -0.321 nan 8.210 nan 0.000 0.451 360 D N 7.270 127.655 120.400 -0.025 0.000 2.424 360 D HA 0.232 4.873 4.640 0.001 0.000 0.244 360 D C -0.126 176.157 176.300 -0.029 0.000 1.134 360 D CA 0.396 54.379 54.000 -0.028 0.000 0.881 360 D CB 0.901 41.686 40.800 -0.024 0.000 1.191 360 D HN 0.578 nan 8.370 nan 0.000 0.445 361 Q N -0.838 118.941 119.800 -0.035 0.000 2.874 361 Q HA 0.500 4.840 4.340 0.001 0.000 0.303 361 Q C -1.455 174.521 176.000 -0.040 0.000 0.876 361 Q CA -1.041 54.742 55.803 -0.033 0.000 0.765 361 Q CB 0.963 29.682 28.738 -0.032 0.000 1.478 361 Q HN 0.357 nan 8.270 nan 0.000 0.434 362 T N -0.691 113.842 114.554 -0.034 0.000 2.908 362 T HA 0.790 5.140 4.350 0.001 0.000 0.290 362 T C -0.836 173.845 174.700 -0.032 0.000 1.034 362 T CA -0.698 61.380 62.100 -0.036 0.000 1.010 362 T CB 1.240 70.091 68.868 -0.028 0.000 1.068 362 T HN 0.375 nan 8.240 nan 0.000 0.481 363 L N 1.649 122.851 121.223 -0.034 0.000 2.381 363 L HA 0.589 4.930 4.340 0.001 0.000 0.268 363 L C -0.306 176.558 176.870 -0.010 0.000 0.997 363 L CA -0.709 54.117 54.840 -0.023 0.000 0.818 363 L CB 2.149 44.190 42.059 -0.030 0.000 1.310 363 L HN 0.651 nan 8.230 nan 0.000 0.416 364 E N 2.299 122.502 120.200 0.004 0.000 2.151 364 E HA 0.533 4.884 4.350 0.001 0.000 0.275 364 E C -1.331 175.292 176.600 0.037 0.000 0.936 364 E CA -0.367 56.043 56.400 0.016 0.000 0.777 364 E CB 2.116 31.825 29.700 0.016 0.000 1.108 364 E HN 0.397 nan 8.360 nan 0.000 0.401 365 D N 1.905 122.332 120.400 0.045 0.000 2.871 365 D HA 0.062 4.702 4.640 0.001 0.000 0.209 365 D C 0.067 176.405 176.300 0.063 0.000 1.292 365 D CA -0.244 53.802 54.000 0.077 0.000 0.869 365 D CB 1.110 41.965 40.800 0.091 0.000 1.663 365 D HN 0.256 nan 8.370 nan 0.000 0.557 366 E N 1.395 121.638 120.200 0.072 0.000 2.274 366 E HA -0.055 4.295 4.350 0.001 0.000 0.194 366 E C 0.909 177.535 176.600 0.043 0.000 0.996 366 E CA 0.041 56.469 56.400 0.047 0.000 0.840 366 E CB 0.409 30.137 29.700 0.047 0.000 0.772 366 E HN 0.243 nan 8.360 nan 0.000 0.491 367 L N 2.222 123.492 121.223 0.078 0.000 2.499 367 L HA -0.006 4.335 4.340 0.001 0.000 0.273 367 L C 0.236 177.124 176.870 0.031 0.000 1.195 367 L CA 0.530 55.424 54.840 0.089 0.000 0.882 367 L CB 0.369 42.534 42.059 0.176 0.000 1.133 367 L HN -0.221 nan 8.230 nan 0.000 0.483 368 K N 4.212 124.588 120.400 -0.039 0.000 2.436 368 K HA -0.009 4.311 4.320 0.001 0.000 0.275 368 K C -0.391 176.131 176.600 -0.129 0.000 0.999 368 K CA 0.133 56.289 56.287 -0.218 0.000 0.980 368 K CB 0.139 32.416 32.500 -0.371 0.000 0.919 368 K HN 0.627 nan 8.250 nan 0.000 0.484 369 Y N -0.668 119.631 120.300 -0.001 0.000 4.841 369 Y HA -0.323 4.228 4.550 0.001 0.000 0.242 369 Y C 0.439 176.405 175.900 0.109 0.000 1.002 369 Y CA 0.888 58.993 58.100 0.008 0.000 2.011 369 Y CB -2.735 35.651 38.460 -0.124 0.000 1.554 369 Y HN 0.626 nan 8.280 nan 0.000 0.618 370 S N -0.032 115.787 115.700 0.198 0.000 2.614 370 S HA 0.614 5.085 4.470 0.001 0.000 0.265 370 S C 0.338 175.039 174.600 0.168 0.000 1.303 370 S CA -0.904 57.401 58.200 0.174 0.000 1.000 370 S CB 1.402 64.671 63.200 0.116 0.000 0.935 370 S HN 0.246 nan 8.310 nan 0.000 0.551 371 I N 2.386 122.989 120.570 0.056 0.000 2.598 371 I HA 0.032 4.203 4.170 0.001 0.000 0.284 371 I C 1.294 177.345 176.117 -0.109 0.000 1.140 371 I CA -0.111 61.085 61.300 -0.172 0.000 1.420 371 I CB 0.861 38.746 38.000 -0.190 0.000 1.387 371 I HN 0.942 nan 8.210 nan 0.000 0.553 372 S N 3.983 119.595 115.700 -0.147 0.000 2.506 372 S HA 0.584 5.054 4.470 0.001 0.000 0.219 372 S C 0.433 174.979 174.600 -0.090 0.000 1.031 372 S CA 0.093 58.244 58.200 -0.082 0.000 0.911 372 S CB 0.633 63.801 63.200 -0.054 0.000 0.812 372 S HN 0.801 nan 8.310 nan 0.000 0.497 373 A N 0.704 123.444 122.820 -0.134 0.000 2.567 373 A HA 0.650 4.971 4.320 0.001 0.000 0.291 373 A C -1.978 175.528 177.584 -0.130 0.000 1.048 373 A CA -0.730 51.243 52.037 -0.106 0.000 0.661 373 A CB 0.587 19.541 19.000 -0.077 0.000 1.288 373 A HN 0.188 nan 8.150 nan 0.000 0.424 374 I N 1.824 122.338 120.570 -0.093 0.000 2.466 374 I HA 0.482 4.653 4.170 0.001 0.000 0.289 374 I C -0.712 175.369 176.117 -0.060 0.000 1.026 374 I CA -0.424 60.825 61.300 -0.086 0.000 1.078 374 I CB 1.674 39.630 38.000 -0.073 0.000 1.249 374 I HN 0.726 nan 8.210 nan 0.000 0.429 375 N N 5.836 124.504 118.700 -0.053 0.000 2.480 375 N HA 0.256 4.996 4.740 0.001 0.000 0.289 375 N C -0.108 175.384 175.510 -0.030 0.000 1.073 375 N CA -0.214 52.813 53.050 -0.037 0.000 0.885 375 N CB 1.201 39.668 38.487 -0.034 0.000 1.421 375 N HN 0.636 nan 8.380 nan 0.000 0.503 376 N N 3.285 121.970 118.700 -0.025 0.000 2.740 376 N HA -0.306 4.435 4.740 0.001 0.000 0.248 376 N C -0.353 175.145 175.510 -0.020 0.000 1.062 376 N CA 1.248 54.286 53.050 -0.019 0.000 0.704 376 N CB -0.956 37.522 38.487 -0.015 0.000 0.968 376 N HN 1.020 nan 8.380 nan 0.000 0.547 377 T N -6.396 108.142 114.554 -0.026 0.000 8.650 377 T HA -0.249 4.102 4.350 0.001 0.000 0.321 377 T C 0.159 174.840 174.700 -0.031 0.000 2.013 377 T CA 1.333 63.417 62.100 -0.027 0.000 3.192 377 T CB -1.770 67.088 68.868 -0.017 0.000 2.061 377 T HN 0.252 nan 8.240 nan 0.000 1.035 378 V N 3.197 123.092 119.914 -0.032 0.000 2.555 378 V HA 0.434 4.555 4.120 0.001 0.000 0.286 378 V C 1.136 177.187 176.094 -0.073 0.000 1.044 378 V CA -0.347 61.933 62.300 -0.034 0.000 1.026 378 V CB 0.827 32.637 31.823 -0.021 0.000 0.981 378 V HN 0.476 nan 8.190 nan 0.000 0.480 379 R N 2.887 123.328 120.500 -0.097 0.000 2.349 379 R HA 0.558 4.899 4.340 0.001 0.000 0.299 379 R C -0.279 175.826 176.300 -0.325 0.000 1.027 379 R CA -0.254 55.695 56.100 -0.252 0.000 0.958 379 R CB 1.173 31.270 30.300 -0.339 0.000 1.047 379 R HN 0.687 nan 8.270 nan 0.000 0.468 380 S N 1.546 117.006 115.700 -0.400 0.000 2.537 380 S HA 0.499 4.970 4.470 0.001 0.000 0.301 380 S C -1.283 173.020 174.600 -0.495 0.000 1.092 380 S CA -0.630 57.404 58.200 -0.277 0.000 1.048 380 S CB 0.841 63.965 63.200 -0.128 0.000 1.053 380 S HN 0.346 nan 8.310 nan 0.000 0.501 381 Y N 1.277 121.584 120.300 0.012 0.000 2.409 381 Y HA 0.437 4.987 4.550 0.001 0.000 0.343 381 Y C 0.470 176.379 175.900 0.015 0.000 0.973 381 Y CA -1.209 56.907 58.100 0.027 0.000 1.064 381 Y CB 1.212 39.714 38.460 0.071 0.000 1.207 381 Y HN 0.549 nan 8.280 nan 0.000 0.452 382 R N 2.751 123.323 120.500 0.119 0.000 2.248 382 R HA 0.343 4.684 4.340 0.001 0.000 0.337 382 R C -0.660 175.595 176.300 -0.076 0.000 1.106 382 R CA -0.481 55.630 56.100 0.017 0.000 0.959 382 R CB -0.184 30.107 30.300 -0.014 0.000 1.075 382 R HN 0.689 nan 8.270 nan 0.000 0.480 383 N N 0.000 118.648 118.700 -0.086 0.000 1.763 383 N HA 0.000 4.741 4.740 0.001 0.000 0.220 383 N CA 0.000 52.893 53.050 -0.262 0.000 0.885 383 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 383 N HN 0.000 nan 8.380 nan 0.000 0.667