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 2gu5_1_B DATA FIRST_RESID 4 DATA SEQUENCE SIKTPEDIEK MRVAGRLAAE VLEMIEPYVK PGVSTGELDR ICNDYIVNEQ DATA SEQUENCE HAVSACLGYH GYPKSVCISI NEVVCHGIPD DAKLLKDGDI VNIDVTVIKD DATA SEQUENCE GFHGDTSKMF IVGKPTIMGE RLCRITQESL YLALRMVKPG INLREIGAAI DATA SEQUENCE QKFVEAEGFS VVREYCGHGI GRGFHEEPQV LHYDSRETNV VLKPGMTFTI DATA SEQUENCE EPMVNAGKKE IRTMKDGWTV KTKDRSLSAQ YEHTIVVTDN GCEILTLRKD DATA SEQUENCE DTIPAIISHD E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.650 174.600 0.083 0.000 1.055 4 S CA 0.000 58.245 58.200 0.076 0.000 1.107 4 S CB 0.000 63.253 63.200 0.088 0.000 0.593 5 I N 3.693 124.305 120.570 0.071 0.000 2.362 5 I HA 0.470 4.638 4.170 -0.002 0.000 0.289 5 I C 0.069 176.225 176.117 0.066 0.000 0.994 5 I CA -0.745 60.593 61.300 0.063 0.000 1.158 5 I CB 1.323 39.351 38.000 0.046 0.000 1.315 5 I HN 0.541 nan 8.210 nan 0.000 0.451 6 K N 3.772 124.210 120.400 0.063 0.000 2.185 6 K HA 0.333 4.651 4.320 -0.002 0.000 0.271 6 K C 0.516 177.129 176.600 0.020 0.000 1.013 6 K CA -0.230 56.090 56.287 0.057 0.000 0.943 6 K CB 0.678 33.200 32.500 0.037 0.000 0.998 6 K HN 0.752 nan 8.250 nan 0.000 0.468 7 T N -0.510 114.053 114.554 0.015 0.000 2.874 7 T HA 0.253 4.602 4.350 -0.002 0.000 0.281 7 T C -1.801 172.875 174.700 -0.040 0.000 0.994 7 T CA -1.825 60.273 62.100 -0.003 0.000 1.015 7 T CB 1.066 69.941 68.868 0.011 0.000 1.028 7 T HN 0.241 nan 8.240 nan 0.000 0.523 8 P HA -0.095 nan 4.420 nan 0.000 0.216 8 P C 1.201 178.452 177.300 -0.081 0.000 1.150 8 P CA 1.040 64.107 63.100 -0.054 0.000 0.843 8 P CB 0.062 31.740 31.700 -0.037 0.000 0.787 9 E N -0.618 119.539 120.200 -0.070 0.000 2.072 9 E HA -0.159 4.189 4.350 -0.002 0.000 0.191 9 E C 1.755 178.246 176.600 -0.182 0.000 0.985 9 E CA 1.184 57.532 56.400 -0.087 0.000 0.801 9 E CB -0.987 28.690 29.700 -0.039 0.000 0.750 9 E HN 0.318 nan 8.360 nan 0.000 0.452 10 D N 0.240 120.511 120.400 -0.215 0.000 2.097 10 D HA -0.117 4.521 4.640 -0.002 0.000 0.195 10 D C 2.067 178.006 176.300 -0.603 0.000 0.989 10 D CA 0.843 54.525 54.000 -0.531 0.000 0.827 10 D CB -0.230 40.419 40.800 -0.250 0.000 0.966 10 D HN 0.207 nan 8.370 nan 0.000 0.456 11 I N 0.949 121.338 120.570 -0.301 0.000 2.264 11 I HA -0.260 3.909 4.170 -0.002 0.000 0.248 11 I C 2.421 178.409 176.117 -0.215 0.000 1.111 11 I CA 0.985 62.151 61.300 -0.223 0.000 1.382 11 I CB -0.146 37.777 38.000 -0.128 0.000 1.060 11 I HN -0.079 nan 8.210 nan 0.000 0.418 12 E N 1.699 121.781 120.200 -0.197 0.000 2.110 12 E HA -0.205 4.143 4.350 -0.002 0.000 0.193 12 E C 2.005 178.501 176.600 -0.172 0.000 0.988 12 E CA 1.575 57.886 56.400 -0.148 0.000 0.804 12 E CB -0.048 29.585 29.700 -0.111 0.000 0.745 12 E HN 0.323 nan 8.360 nan 0.000 0.458 13 K N -0.514 119.717 120.400 -0.281 0.000 2.148 13 K HA -0.018 4.301 4.320 -0.002 0.000 0.204 13 K C 2.199 178.670 176.600 -0.214 0.000 1.050 13 K CA 1.462 57.592 56.287 -0.262 0.000 0.942 13 K CB -0.122 32.131 32.500 -0.412 0.000 0.724 13 K HN 0.240 nan 8.250 nan 0.000 0.446 14 M N 0.114 119.533 119.600 -0.302 0.000 2.319 14 M HA -0.077 4.402 4.480 -0.002 0.000 0.265 14 M C 1.968 178.226 176.300 -0.070 0.000 1.068 14 M CA 1.260 56.486 55.300 -0.123 0.000 1.118 14 M CB -0.076 32.454 32.600 -0.117 0.000 1.395 14 M HN 0.074 nan 8.290 nan 0.000 0.435 15 R N -0.206 120.238 120.500 -0.094 0.000 2.081 15 R HA -0.088 4.250 4.340 -0.002 0.000 0.235 15 R C 2.170 178.447 176.300 -0.038 0.000 1.131 15 R CA 1.249 57.312 56.100 -0.063 0.000 0.960 15 R CB -0.607 29.651 30.300 -0.069 0.000 0.856 15 R HN 0.241 nan 8.270 nan 0.000 0.436 16 V N 1.088 120.977 119.914 -0.041 0.000 2.261 16 V HA -0.242 3.876 4.120 -0.002 0.000 0.246 16 V C 2.501 178.594 176.094 -0.002 0.000 1.047 16 V CA 2.037 64.325 62.300 -0.019 0.000 1.015 16 V CB -0.761 31.050 31.823 -0.020 0.000 0.642 16 V HN 0.395 nan 8.190 nan 0.000 0.446 17 A N 0.462 123.284 122.820 0.004 0.000 1.902 17 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 17 A C 2.410 180.005 177.584 0.018 0.000 1.181 17 A CA 1.960 54.005 52.037 0.014 0.000 0.623 17 A CB -1.244 17.779 19.000 0.039 0.000 0.818 17 A HN 0.539 nan 8.150 nan 0.000 0.443 18 G N -0.615 108.196 108.800 0.019 0.000 2.418 18 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 18 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 18 G C 1.735 176.656 174.900 0.036 0.000 1.158 18 G CA 1.036 46.153 45.100 0.029 0.000 0.771 18 G HN 0.577 nan 8.290 nan 0.000 0.545 19 R N -0.015 120.499 120.500 0.023 0.000 2.096 19 R HA 0.078 4.416 4.340 -0.002 0.000 0.235 19 R C 2.497 178.829 176.300 0.054 0.000 1.127 19 R CA 0.894 57.014 56.100 0.033 0.000 0.968 19 R CB -0.332 29.980 30.300 0.019 0.000 0.861 19 R HN 0.393 nan 8.270 nan 0.000 0.440 20 L N 0.267 121.518 121.223 0.046 0.000 2.046 20 L HA -0.128 4.210 4.340 -0.002 0.000 0.208 20 L C 2.753 179.670 176.870 0.079 0.000 1.077 20 L CA 1.377 56.253 54.840 0.059 0.000 0.747 20 L CB -0.602 41.473 42.059 0.027 0.000 0.896 20 L HN 0.320 nan 8.230 nan 0.000 0.432 21 A N 0.019 122.875 122.820 0.060 0.000 1.902 21 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 21 A C 2.532 180.170 177.584 0.090 0.000 1.181 21 A CA 1.686 53.763 52.037 0.067 0.000 0.623 21 A CB -0.683 18.349 19.000 0.053 0.000 0.818 21 A HN 0.402 nan 8.150 nan 0.000 0.443 22 A N -0.380 122.497 122.820 0.095 0.000 1.902 22 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 22 A C 2.014 179.660 177.584 0.104 0.000 1.181 22 A CA 1.808 53.911 52.037 0.109 0.000 0.623 22 A CB -0.546 18.519 19.000 0.108 0.000 0.818 22 A HN 0.670 nan 8.150 nan 0.000 0.443 23 E N -0.180 120.084 120.200 0.107 0.000 2.153 23 E HA -0.126 4.223 4.350 -0.002 0.000 0.194 23 E C 1.777 178.434 176.600 0.095 0.000 0.988 23 E CA 1.276 57.746 56.400 0.116 0.000 0.811 23 E CB -0.106 29.696 29.700 0.170 0.000 0.746 23 E HN 0.359 nan 8.360 nan 0.000 0.466 24 V N 1.129 121.115 119.914 0.120 0.000 2.358 24 V HA -0.253 3.865 4.120 -0.002 0.000 0.246 24 V C 2.378 178.496 176.094 0.040 0.000 1.047 24 V CA 1.388 63.733 62.300 0.076 0.000 1.035 24 V CB -0.387 31.502 31.823 0.109 0.000 0.658 24 V HN 0.354 nan 8.190 nan 0.000 0.452 25 L N -0.379 120.903 121.223 0.098 0.000 2.141 25 L HA -0.151 4.188 4.340 -0.002 0.000 0.209 25 L C 2.569 179.546 176.870 0.179 0.000 1.094 25 L CA 1.440 56.384 54.840 0.173 0.000 0.763 25 L CB -0.527 41.633 42.059 0.170 0.000 0.908 25 L HN 0.418 nan 8.230 nan 0.000 0.437 26 E N -0.321 119.944 120.200 0.108 0.000 2.072 26 E HA -0.242 4.107 4.350 -0.002 0.000 0.191 26 E C 2.200 178.833 176.600 0.055 0.000 0.985 26 E CA 1.053 57.508 56.400 0.092 0.000 0.801 26 E CB -0.157 29.582 29.700 0.065 0.000 0.750 26 E HN 0.339 nan 8.360 nan 0.000 0.452 27 M N 1.042 120.622 119.600 -0.033 0.000 2.117 27 M HA -0.131 4.348 4.480 -0.002 0.000 0.262 27 M C 2.162 178.475 176.300 0.022 0.000 1.065 27 M CA 1.338 56.572 55.300 -0.111 0.000 1.114 27 M CB -0.237 32.085 32.600 -0.464 0.000 1.361 27 M HN 0.129 nan 8.290 nan 0.000 0.408 28 I N 1.146 121.713 120.570 -0.007 0.000 2.676 28 I HA -0.164 4.005 4.170 -0.002 0.000 0.259 28 I C 2.286 178.429 176.117 0.044 0.000 1.194 28 I CA 0.976 62.274 61.300 -0.003 0.000 1.473 28 I CB -0.604 37.303 38.000 -0.154 0.000 1.096 28 I HN 0.357 nan 8.210 nan 0.000 0.443 29 E N 1.405 121.659 120.200 0.091 0.000 2.068 29 E HA -0.254 4.095 4.350 -0.002 0.000 0.207 29 E C -0.470 176.157 176.600 0.045 0.000 1.032 29 E CA 2.409 58.888 56.400 0.133 0.000 0.839 29 E CB -1.534 28.350 29.700 0.306 0.000 0.758 29 E HN 0.297 nan 8.360 nan 0.000 0.457 30 P HA -0.114 nan 4.420 nan 0.000 0.221 30 P C 0.707 177.932 177.300 -0.126 0.000 1.145 30 P CA 1.127 64.185 63.100 -0.071 0.000 0.795 30 P CB -0.298 31.308 31.700 -0.156 0.000 0.775 31 Y N -1.510 118.722 120.300 -0.113 0.000 2.457 31 Y HA -0.007 4.542 4.550 -0.002 0.000 0.292 31 Y C 1.131 176.943 175.900 -0.147 0.000 1.125 31 Y CA 0.179 58.207 58.100 -0.121 0.000 1.254 31 Y CB -0.656 37.725 38.460 -0.132 0.000 1.012 31 Y HN -0.326 nan 8.280 nan 0.000 0.555 32 V N 3.132 123.010 119.914 -0.061 0.000 2.242 32 V HA 0.039 4.157 4.120 -0.002 0.000 0.242 32 V C -0.031 176.027 176.094 -0.059 0.000 1.240 32 V CA 0.060 62.274 62.300 -0.143 0.000 1.211 32 V CB -1.217 30.380 31.823 -0.377 0.000 1.338 32 V HN 0.177 nan 8.190 nan 0.000 0.499 33 K N 4.936 125.317 120.400 -0.032 0.000 2.444 33 K HA 0.557 4.876 4.320 -0.002 0.000 0.252 33 K C -2.804 173.788 176.600 -0.013 0.000 0.993 33 K CA -2.107 54.169 56.287 -0.018 0.000 0.847 33 K CB 2.525 35.013 32.500 -0.021 0.000 1.340 33 K HN 0.136 nan 8.250 nan 0.000 0.446 34 P HA -0.065 nan 4.420 nan 0.000 0.266 34 P C 0.472 177.769 177.300 -0.006 0.000 1.195 34 P CA 0.866 63.963 63.100 -0.005 0.000 0.768 34 P CB 0.716 32.415 31.700 -0.002 0.000 0.838 35 G N 1.290 110.087 108.800 -0.005 0.000 2.279 35 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.223 35 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.223 35 G C 0.053 174.950 174.900 -0.004 0.000 1.015 35 G CA 0.043 45.140 45.100 -0.004 0.000 0.621 35 G HN 0.680 nan 8.290 nan 0.000 0.506 36 V N 2.612 122.523 119.914 -0.005 0.000 2.775 36 V HA 0.613 4.732 4.120 -0.002 0.000 0.299 36 V C 1.008 177.094 176.094 -0.013 0.000 1.062 36 V CA 0.687 62.985 62.300 -0.004 0.000 1.063 36 V CB 1.552 33.376 31.823 0.001 0.000 0.994 36 V HN 1.362 nan 8.190 nan 0.000 0.483 37 S N 2.956 118.647 115.700 -0.015 0.000 2.617 37 S HA 0.266 4.734 4.470 -0.002 0.000 0.283 37 S C 1.161 175.744 174.600 -0.029 0.000 1.189 37 S CA 0.106 58.295 58.200 -0.019 0.000 1.036 37 S CB 1.451 64.642 63.200 -0.016 0.000 1.014 37 S HN 1.074 nan 8.310 nan 0.000 0.522 38 T N -0.432 114.106 114.554 -0.027 0.000 2.915 38 T HA 0.035 4.383 4.350 -0.002 0.000 0.269 38 T C 1.918 176.596 174.700 -0.036 0.000 1.071 38 T CA 1.090 63.171 62.100 -0.032 0.000 1.132 38 T CB -1.173 67.685 68.868 -0.016 0.000 0.878 38 T HN 0.834 nan 8.240 nan 0.000 0.479 39 G N 1.154 109.935 108.800 -0.032 0.000 2.408 39 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.217 39 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.217 39 G C 1.538 176.411 174.900 -0.045 0.000 1.150 39 G CA 0.883 45.961 45.100 -0.037 0.000 0.776 39 G HN 0.547 nan 8.290 nan 0.000 0.542 40 E N 0.519 120.692 120.200 -0.044 0.000 2.072 40 E HA 0.008 4.357 4.350 -0.002 0.000 0.191 40 E C 2.536 179.083 176.600 -0.090 0.000 0.985 40 E CA 0.575 56.943 56.400 -0.053 0.000 0.801 40 E CB -0.431 29.250 29.700 -0.033 0.000 0.750 40 E HN 0.432 nan 8.360 nan 0.000 0.452 41 L N 0.357 121.521 121.223 -0.097 0.000 2.083 41 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 41 L C 2.251 179.042 176.870 -0.133 0.000 1.083 41 L CA 1.744 56.495 54.840 -0.147 0.000 0.752 41 L CB -0.503 41.474 42.059 -0.135 0.000 0.899 41 L HN 0.236 nan 8.230 nan 0.000 0.433 42 D N -0.007 120.343 120.400 -0.083 0.000 2.117 42 D HA -0.191 4.448 4.640 -0.002 0.000 0.197 42 D C 2.339 178.601 176.300 -0.063 0.000 0.987 42 D CA 1.239 55.205 54.000 -0.056 0.000 0.829 42 D CB 0.147 40.926 40.800 -0.035 0.000 0.961 42 D HN 0.082 nan 8.370 nan 0.000 0.460 43 R N -0.244 120.213 120.500 -0.071 0.000 2.075 43 R HA -0.019 4.320 4.340 -0.002 0.000 0.232 43 R C 2.532 178.781 176.300 -0.086 0.000 1.126 43 R CA 1.091 57.151 56.100 -0.065 0.000 0.963 43 R CB -0.292 29.974 30.300 -0.056 0.000 0.858 43 R HN 0.352 nan 8.270 nan 0.000 0.435 44 I N 0.045 120.528 120.570 -0.144 0.000 2.226 44 I HA -0.361 3.808 4.170 -0.002 0.000 0.245 44 I C 2.412 178.431 176.117 -0.163 0.000 1.100 44 I CA 1.061 62.227 61.300 -0.223 0.000 1.374 44 I CB -0.318 37.392 38.000 -0.483 0.000 1.057 44 I HN 0.262 nan 8.210 nan 0.000 0.413 45 C N 0.324 119.540 119.300 -0.140 0.000 2.432 45 C HA -0.153 4.305 4.460 -0.002 0.000 0.277 45 C C 2.689 177.684 174.990 0.008 0.000 1.249 45 C CA 1.400 60.384 59.018 -0.057 0.000 1.725 45 C CB -1.422 26.288 27.740 -0.050 0.000 2.028 45 C HN 0.561 nan 8.230 nan 0.000 0.477 46 N N 1.080 119.770 118.700 -0.017 0.000 2.120 46 N HA -0.127 4.612 4.740 -0.002 0.000 0.188 46 N C 1.197 176.696 175.510 -0.019 0.000 1.024 46 N CA 1.593 54.635 53.050 -0.014 0.000 0.852 46 N CB -0.275 38.199 38.487 -0.021 0.000 1.003 46 N HN 0.405 nan 8.380 nan 0.000 0.424 47 D N -0.908 119.481 120.400 -0.019 0.000 2.123 47 D HA -0.180 4.459 4.640 -0.002 0.000 0.196 47 D C 1.527 177.820 176.300 -0.012 0.000 0.992 47 D CA 0.844 54.831 54.000 -0.022 0.000 0.833 47 D CB -0.445 40.345 40.800 -0.016 0.000 0.954 47 D HN 0.380 nan 8.370 nan 0.000 0.455 48 Y N 1.233 121.477 120.300 -0.094 0.000 2.163 48 Y HA -0.119 4.430 4.550 -0.003 0.000 0.288 48 Y C 2.227 178.072 175.900 -0.091 0.000 1.136 48 Y CA 1.102 59.151 58.100 -0.086 0.000 1.147 48 Y CB -0.370 38.045 38.460 -0.075 0.000 0.987 48 Y HN -0.095 nan 8.280 nan 0.000 0.509 49 I N -1.222 119.315 120.570 -0.056 0.000 2.127 49 I HA -0.335 3.833 4.170 -0.002 0.000 0.241 49 I C 2.164 178.167 176.117 -0.190 0.000 1.075 49 I CA 1.581 62.810 61.300 -0.119 0.000 1.334 49 I CB -0.594 37.389 38.000 -0.028 0.000 1.040 49 I HN 0.075 nan 8.210 nan 0.000 0.405 50 V N 0.840 120.663 119.914 -0.152 0.000 2.302 50 V HA -0.210 3.908 4.120 -0.002 0.000 0.243 50 V C 1.843 177.769 176.094 -0.280 0.000 1.036 50 V CA 2.198 64.401 62.300 -0.160 0.000 1.020 50 V CB -0.881 30.887 31.823 -0.093 0.000 0.657 50 V HN 0.443 nan 8.190 nan 0.000 0.453 51 N N -0.500 118.036 118.700 -0.273 0.000 2.300 51 N HA -0.086 4.652 4.740 -0.002 0.000 0.179 51 N C 1.668 176.859 175.510 -0.533 0.000 1.016 51 N CA 1.086 53.940 53.050 -0.326 0.000 0.876 51 N CB 0.137 38.526 38.487 -0.163 0.000 0.979 51 N HN 0.589 nan 8.380 nan 0.000 0.432 52 E N 0.469 120.343 120.200 -0.544 0.000 2.256 52 E HA 0.051 4.399 4.350 -0.002 0.000 0.198 52 E C 1.395 177.672 176.600 -0.538 0.000 0.908 52 E CA 0.242 56.312 56.400 -0.550 0.000 0.915 52 E CB 0.174 29.539 29.700 -0.559 0.000 0.890 52 E HN 0.283 nan 8.360 nan 0.000 0.484 53 Q N 0.177 119.636 119.800 -0.569 0.000 2.389 53 Q HA -0.012 4.326 4.340 -0.002 0.000 0.204 53 Q C -0.395 175.546 176.000 -0.098 0.000 0.944 53 Q CA 0.349 55.973 55.803 -0.298 0.000 0.908 53 Q CB 0.034 28.609 28.738 -0.272 0.000 1.002 53 Q HN 0.373 nan 8.270 nan 0.000 0.493 54 H N -1.486 117.497 119.070 -0.145 0.000 2.770 54 H HA -0.185 4.370 4.556 -0.002 0.000 0.309 54 H C -0.368 174.914 175.328 -0.077 0.000 1.206 54 H CA 0.279 56.271 56.048 -0.093 0.000 1.147 54 H CB -1.361 28.356 29.762 -0.074 0.000 1.422 54 H HN 0.414 nan 8.280 nan 0.000 0.420 55 A N -0.270 122.531 122.820 -0.032 0.000 2.548 55 A HA 0.926 5.244 4.320 -0.002 0.000 0.262 55 A C 0.001 177.553 177.584 -0.053 0.000 1.271 55 A CA -0.097 51.919 52.037 -0.036 0.000 0.839 55 A CB 1.390 20.362 19.000 -0.047 0.000 1.381 55 A HN 0.706 nan 8.150 nan 0.000 0.468 56 V N -2.819 117.058 119.914 -0.062 0.000 3.159 56 V HA 0.806 4.924 4.120 -0.002 0.000 0.308 56 V C -0.101 175.951 176.094 -0.070 0.000 1.190 56 V CA -0.156 62.109 62.300 -0.058 0.000 1.037 56 V CB 1.202 32.996 31.823 -0.047 0.000 1.060 56 V HN 1.395 nan 8.190 nan 0.000 0.437 57 S N 1.270 116.943 115.700 -0.045 0.000 2.548 57 S HA 0.628 5.097 4.470 -0.002 0.000 0.277 57 S C 1.154 175.722 174.600 -0.053 0.000 1.315 57 S CA 0.153 58.329 58.200 -0.040 0.000 1.050 57 S CB 1.142 64.346 63.200 0.006 0.000 0.918 57 S HN 1.843 nan 8.310 nan 0.000 0.497 58 A N 3.695 126.441 122.820 -0.124 0.000 2.132 58 A HA 0.110 4.428 4.320 -0.002 0.000 0.213 58 A C 1.987 179.609 177.584 0.062 0.000 1.154 58 A CA 0.511 52.453 52.037 -0.157 0.000 0.753 58 A CB -0.836 17.866 19.000 -0.496 0.000 0.826 58 A HN 0.924 nan 8.150 nan 0.000 0.469 59 C N -1.160 118.200 119.300 0.101 0.000 2.475 59 C HA 0.164 4.623 4.460 -0.002 0.000 0.279 59 C C 1.138 176.302 174.990 0.289 0.000 1.322 59 C CA -0.434 58.702 59.018 0.197 0.000 1.734 59 C CB -1.438 26.316 27.740 0.023 0.000 2.005 59 C HN 0.562 nan 8.230 nan 0.000 0.495 60 L N 2.157 123.505 121.223 0.209 0.000 2.638 60 L HA 0.398 4.737 4.340 -0.002 0.000 0.273 60 L C 1.155 178.128 176.870 0.172 0.000 1.147 60 L CA 1.547 56.488 54.840 0.168 0.000 0.941 60 L CB -0.649 41.459 42.059 0.082 0.000 1.251 60 L HN 0.574 nan 8.230 nan 0.000 0.479 61 G N 3.236 112.146 108.800 0.184 0.000 2.194 61 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.236 61 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.236 61 G C 0.074 175.137 174.900 0.273 0.000 0.987 61 G CA 0.126 45.335 45.100 0.182 0.000 0.635 61 G HN 0.746 nan 8.290 nan 0.000 0.520 62 Y N 2.743 123.172 120.300 0.215 0.000 2.650 62 Y HA 0.385 4.935 4.550 -0.000 0.000 0.342 62 Y C 1.461 177.585 175.900 0.374 0.000 1.110 62 Y CA 0.808 59.050 58.100 0.237 0.000 1.438 62 Y CB -0.849 37.713 38.460 0.170 0.000 1.181 62 Y HN 0.520 nan 8.280 nan 0.000 0.526 63 H N 3.778 122.682 119.070 -0.276 0.000 2.690 63 H HA -0.247 4.309 4.556 -0.001 0.000 0.309 63 H C 1.371 176.815 175.328 0.194 0.000 1.138 63 H CA 0.400 56.341 56.048 -0.179 0.000 1.142 63 H CB -1.210 28.280 29.762 -0.454 0.000 1.410 63 H HN 1.149 nan 8.280 nan 0.000 0.409 64 G N -0.768 108.221 108.800 0.315 0.000 2.175 64 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.244 64 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.244 64 G C 0.023 175.121 174.900 0.330 0.000 0.982 64 G CA 0.166 45.456 45.100 0.317 0.000 0.641 64 G HN 0.581 nan 8.290 nan 0.000 0.527 65 Y N 3.022 123.369 120.300 0.080 0.000 2.721 65 Y HA 0.334 4.883 4.550 -0.002 0.000 0.329 65 Y C -0.287 175.479 175.900 -0.223 0.000 1.211 65 Y CA -0.499 57.303 58.100 -0.496 0.000 1.512 65 Y CB 1.070 39.074 38.460 -0.760 0.000 1.249 65 Y HN 0.090 nan 8.280 nan 0.000 0.549 66 P HA -0.016 nan 4.420 nan 0.000 0.240 66 P C -0.341 176.689 177.300 -0.450 0.000 1.190 66 P CA 0.942 63.763 63.100 -0.465 0.000 0.781 66 P CB 0.710 32.196 31.700 -0.357 0.000 0.931 67 K N -0.822 119.136 120.400 -0.735 0.000 2.312 67 K HA 0.414 4.732 4.320 -0.002 0.000 0.236 67 K C 1.231 177.866 176.600 0.058 0.000 1.079 67 K CA -0.677 55.442 56.287 -0.279 0.000 0.900 67 K CB 0.592 32.939 32.500 -0.255 0.000 1.297 67 K HN -0.274 nan 8.250 nan 0.000 0.498 68 S N -0.289 115.460 115.700 0.081 0.000 2.456 68 S HA 0.038 4.507 4.470 -0.002 0.000 0.224 68 S C 0.848 175.521 174.600 0.122 0.000 1.035 68 S CA -0.004 58.255 58.200 0.098 0.000 0.940 68 S CB 0.194 63.413 63.200 0.032 0.000 0.799 68 S HN 0.478 nan 8.310 nan 0.000 0.508 69 V N -1.950 118.046 119.914 0.137 0.000 3.141 69 V HA 0.678 4.797 4.120 -0.002 0.000 0.312 69 V C -0.952 175.224 176.094 0.137 0.000 1.157 69 V CA -1.355 61.001 62.300 0.095 0.000 1.041 69 V CB 1.297 33.150 31.823 0.049 0.000 1.071 69 V HN 0.085 nan 8.190 nan 0.000 0.441 70 C N 2.128 121.465 119.300 0.062 0.000 2.303 70 C HA 0.747 5.206 4.460 -0.002 0.000 0.326 70 C C -0.036 175.001 174.990 0.079 0.000 1.285 70 C CA -0.321 58.746 59.018 0.083 0.000 1.675 70 C CB -0.264 27.488 27.740 0.019 0.000 2.289 70 C HN 0.737 nan 8.230 nan 0.000 0.512 71 I N 3.232 123.852 120.570 0.085 0.000 2.439 71 I HA 0.292 4.460 4.170 -0.002 0.000 0.285 71 I C -0.243 175.903 176.117 0.049 0.000 1.021 71 I CA 0.275 61.606 61.300 0.051 0.000 1.091 71 I CB 1.411 39.426 38.000 0.026 0.000 1.242 71 I HN 0.568 nan 8.210 nan 0.000 0.439 72 S N 7.090 122.808 115.700 0.031 0.000 2.449 72 S HA 0.652 5.121 4.470 -0.002 0.000 0.310 72 S C -0.330 174.271 174.600 0.002 0.000 1.096 72 S CA -0.516 57.693 58.200 0.014 0.000 1.095 72 S CB 1.576 64.769 63.200 -0.011 0.000 1.007 72 S HN 0.358 nan 8.310 nan 0.000 0.474 73 I N 3.333 123.904 120.570 0.002 0.000 2.404 73 I HA 0.348 4.517 4.170 -0.002 0.000 0.293 73 I C 0.564 176.674 176.117 -0.011 0.000 0.992 73 I CA -0.648 60.650 61.300 -0.002 0.000 1.149 73 I CB 1.257 39.259 38.000 0.003 0.000 1.315 73 I HN 0.597 nan 8.210 nan 0.000 0.446 74 N N 4.168 122.858 118.700 -0.017 0.000 1.613 74 N HA -0.319 4.420 4.740 -0.002 0.000 0.146 74 N C 1.335 176.825 175.510 -0.033 0.000 0.527 74 N CA 2.236 55.271 53.050 -0.025 0.000 1.174 74 N CB -0.703 37.775 38.487 -0.014 0.000 1.340 74 N HN 0.833 nan 8.380 nan 0.000 0.437 75 E N 2.346 122.532 120.200 -0.024 0.000 2.409 75 E HA -0.009 4.339 4.350 -0.002 0.000 0.198 75 E C 0.360 176.943 176.600 -0.029 0.000 1.024 75 E CA 0.514 56.899 56.400 -0.026 0.000 0.861 75 E CB -0.221 29.470 29.700 -0.014 0.000 0.788 75 E HN 0.368 nan 8.360 nan 0.000 0.521 76 V N 2.435 122.334 119.914 -0.025 0.000 2.521 76 V HA -0.062 4.057 4.120 -0.002 0.000 0.286 76 V C 1.637 177.694 176.094 -0.061 0.000 1.034 76 V CA -0.092 62.191 62.300 -0.029 0.000 1.045 76 V CB 1.400 33.218 31.823 -0.007 0.000 0.974 76 V HN 0.033 nan 8.190 nan 0.000 0.480 77 V N 4.065 123.922 119.914 -0.094 0.000 2.446 77 V HA -0.020 4.098 4.120 -0.002 0.000 0.244 77 V C 0.798 176.770 176.094 -0.203 0.000 1.039 77 V CA 1.509 63.721 62.300 -0.145 0.000 1.045 77 V CB 0.039 31.758 31.823 -0.174 0.000 0.681 77 V HN 1.104 nan 8.190 nan 0.000 0.459 78 C N -3.173 115.980 119.300 -0.245 0.000 3.216 78 C HA 0.501 4.960 4.460 -0.002 0.000 0.346 78 C C 0.322 175.235 174.990 -0.128 0.000 1.384 78 C CA -0.616 58.234 59.018 -0.280 0.000 1.208 78 C CB 0.608 27.990 27.740 -0.596 0.000 1.483 78 C HN 0.691 nan 8.230 nan 0.000 0.453 79 H N -0.635 118.427 119.070 -0.013 0.000 2.861 79 H HA -0.135 4.420 4.556 -0.002 0.000 0.289 79 H C 0.977 176.401 175.328 0.160 0.000 1.176 79 H CA 0.540 56.635 56.048 0.078 0.000 1.146 79 H CB -1.296 28.593 29.762 0.212 0.000 1.330 79 H HN 1.240 nan 8.280 nan 0.000 0.379 80 G N 0.809 109.730 108.800 0.202 0.000 2.432 80 G HA2 0.370 4.329 3.960 -0.002 0.000 0.239 80 G HA3 0.370 4.329 3.960 -0.002 0.000 0.239 80 G C 0.299 175.315 174.900 0.192 0.000 1.291 80 G CA -0.375 44.825 45.100 0.167 0.000 0.863 80 G HN 0.331 nan 8.290 nan 0.000 0.560 81 I N 3.429 124.094 120.570 0.159 0.000 2.342 81 I HA 0.173 4.342 4.170 -0.002 0.000 0.291 81 I C -1.916 174.218 176.117 0.029 0.000 1.010 81 I CA -1.858 59.492 61.300 0.084 0.000 1.308 81 I CB 1.828 39.827 38.000 -0.002 0.000 1.400 81 I HN 0.243 nan 8.210 nan 0.000 0.488 82 P HA -0.014 nan 4.420 nan 0.000 0.265 82 P C -0.937 176.346 177.300 -0.028 0.000 1.193 82 P CA 0.269 63.364 63.100 -0.009 0.000 0.765 82 P CB 0.480 32.170 31.700 -0.018 0.000 0.823 83 D N 1.922 122.311 120.400 -0.018 0.000 2.863 83 D HA 0.075 4.713 4.640 -0.002 0.000 0.245 83 D C 0.120 176.409 176.300 -0.018 0.000 1.211 83 D CA -0.358 53.631 54.000 -0.019 0.000 0.888 83 D CB 1.310 42.106 40.800 -0.007 0.000 1.483 83 D HN 0.162 nan 8.370 nan 0.000 0.533 84 D N 2.313 122.700 120.400 -0.021 0.000 2.309 84 D HA -0.082 4.556 4.640 -0.002 0.000 0.212 84 D C 1.346 177.639 176.300 -0.013 0.000 0.968 84 D CA 0.654 54.643 54.000 -0.018 0.000 0.882 84 D CB 0.320 41.109 40.800 -0.019 0.000 0.918 84 D HN 0.467 nan 8.370 nan 0.000 0.503 85 A N -0.069 122.745 122.820 -0.010 0.000 2.267 85 A HA 0.043 4.361 4.320 -0.002 0.000 0.213 85 A C 1.161 178.743 177.584 -0.004 0.000 1.192 85 A CA -0.100 51.933 52.037 -0.006 0.000 0.851 85 A CB 0.188 19.186 19.000 -0.004 0.000 0.881 85 A HN -0.101 nan 8.150 nan 0.000 0.494 86 K N 1.421 121.818 120.400 -0.005 0.000 2.273 86 K HA 0.486 4.805 4.320 -0.002 0.000 0.287 86 K C -0.944 175.652 176.600 -0.006 0.000 1.089 86 K CA 0.003 56.289 56.287 -0.003 0.000 0.909 86 K CB -0.291 32.209 32.500 -0.000 0.000 1.123 86 K HN 0.336 nan 8.250 nan 0.000 0.473 87 L N 5.819 127.039 121.223 -0.005 0.000 2.295 87 L HA 0.410 4.748 4.340 -0.002 0.000 0.285 87 L C 0.081 176.948 176.870 -0.006 0.000 1.035 87 L CA -1.042 53.794 54.840 -0.006 0.000 0.806 87 L CB 0.981 43.037 42.059 -0.004 0.000 1.214 87 L HN 0.400 nan 8.230 nan 0.000 0.426 88 L N 3.848 125.066 121.223 -0.009 0.000 2.439 88 L HA 0.332 4.670 4.340 -0.002 0.000 0.269 88 L C 0.218 177.086 176.870 -0.004 0.000 1.179 88 L CA -0.043 54.792 54.840 -0.008 0.000 0.828 88 L CB 0.648 42.698 42.059 -0.015 0.000 1.106 88 L HN 0.698 nan 8.230 nan 0.000 0.467 89 K N -0.111 120.289 120.400 -0.000 0.000 2.495 89 K HA 0.363 4.682 4.320 -0.002 0.000 0.268 89 K C -1.271 175.332 176.600 0.005 0.000 1.008 89 K CA -1.051 55.237 56.287 0.002 0.000 0.882 89 K CB 1.391 33.892 32.500 0.002 0.000 1.443 89 K HN 0.281 nan 8.250 nan 0.000 0.447 90 D N -0.224 120.180 120.400 0.005 0.000 2.586 90 D HA 0.165 4.804 4.640 -0.002 0.000 0.234 90 D C 1.111 177.417 176.300 0.009 0.000 1.132 90 D CA 2.820 56.824 54.000 0.008 0.000 0.860 90 D CB 0.163 40.967 40.800 0.006 0.000 1.159 90 D HN 0.800 nan 8.370 nan 0.000 0.490 91 G N 3.169 111.976 108.800 0.012 0.000 2.241 91 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.244 91 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.244 91 G C 0.122 175.029 174.900 0.011 0.000 0.998 91 G CA 0.083 45.190 45.100 0.012 0.000 0.621 91 G HN 0.628 nan 8.290 nan 0.000 0.519 92 D N 1.271 121.678 120.400 0.012 0.000 2.443 92 D HA 0.425 5.064 4.640 -0.002 0.000 0.239 92 D C 1.187 177.498 176.300 0.018 0.000 1.136 92 D CA 0.673 54.679 54.000 0.010 0.000 0.879 92 D CB 0.712 41.518 40.800 0.010 0.000 1.195 92 D HN 0.833 nan 8.370 nan 0.000 0.443 93 I N -1.399 119.176 120.570 0.009 0.000 2.377 93 I HA 0.576 4.744 4.170 -0.002 0.000 0.293 93 I C -0.802 175.324 176.117 0.015 0.000 0.987 93 I CA -0.885 60.420 61.300 0.010 0.000 1.185 93 I CB 1.687 39.675 38.000 -0.020 0.000 1.341 93 I HN -0.120 nan 8.210 nan 0.000 0.455 94 V N 5.393 125.340 119.914 0.054 0.000 2.638 94 V HA 0.422 4.540 4.120 -0.002 0.000 0.306 94 V C -0.443 175.717 176.094 0.109 0.000 1.052 94 V CA -0.583 61.760 62.300 0.072 0.000 0.885 94 V CB 1.717 33.589 31.823 0.082 0.000 0.999 94 V HN 0.882 nan 8.190 nan 0.000 0.424 95 N N 4.549 123.273 118.700 0.040 0.000 2.400 95 N HA 0.547 5.285 4.740 -0.002 0.000 0.288 95 N C -1.353 174.204 175.510 0.079 0.000 1.024 95 N CA -0.388 52.666 53.050 0.006 0.000 0.894 95 N CB 1.679 40.114 38.487 -0.086 0.000 1.173 95 N HN 0.667 nan 8.380 nan 0.000 0.487 96 I N 2.096 122.760 120.570 0.158 0.000 2.382 96 I HA 0.168 4.337 4.170 -0.002 0.000 0.286 96 I C -0.433 175.740 176.117 0.094 0.000 1.002 96 I CA -0.792 60.591 61.300 0.138 0.000 1.135 96 I CB 1.657 39.770 38.000 0.187 0.000 1.288 96 I HN 0.340 nan 8.210 nan 0.000 0.448 97 D N 6.615 127.053 120.400 0.064 0.000 2.280 97 D HA 0.408 5.046 4.640 -0.002 0.000 0.236 97 D C -0.999 175.339 176.300 0.064 0.000 1.082 97 D CA -0.190 53.847 54.000 0.062 0.000 0.834 97 D CB 1.989 42.833 40.800 0.073 0.000 1.100 97 D HN 0.086 nan 8.370 nan 0.000 0.486 98 V N 3.330 123.284 119.914 0.067 0.000 2.495 98 V HA 0.513 4.631 4.120 -0.002 0.000 0.298 98 V C 0.068 176.188 176.094 0.044 0.000 1.031 98 V CA -0.539 61.793 62.300 0.054 0.000 0.871 98 V CB 2.099 33.958 31.823 0.059 0.000 0.988 98 V HN 0.586 nan 8.190 nan 0.000 0.432 99 T N 3.968 118.523 114.554 0.002 0.000 2.881 99 T HA 0.615 4.964 4.350 -0.002 0.000 0.291 99 T C -0.630 173.991 174.700 -0.133 0.000 0.990 99 T CA -0.402 61.647 62.100 -0.085 0.000 0.976 99 T CB 1.661 70.397 68.868 -0.221 0.000 0.970 99 T HN 0.331 nan 8.240 nan 0.000 0.438 100 V N 4.236 124.075 119.914 -0.125 0.000 2.715 100 V HA 0.610 4.729 4.120 -0.002 0.000 0.310 100 V C -0.391 175.571 176.094 -0.220 0.000 1.054 100 V CA -0.951 61.269 62.300 -0.133 0.000 0.928 100 V CB 2.031 33.818 31.823 -0.059 0.000 1.007 100 V HN 0.799 nan 8.190 nan 0.000 0.437 101 I N 3.604 124.022 120.570 -0.254 0.000 2.406 101 I HA 0.611 4.780 4.170 -0.002 0.000 0.290 101 I C -0.553 175.468 176.117 -0.160 0.000 0.999 101 I CA -0.662 60.438 61.300 -0.334 0.000 1.124 101 I CB 1.879 39.606 38.000 -0.454 0.000 1.289 101 I HN 0.463 nan 8.210 nan 0.000 0.441 102 K N 4.715 125.060 120.400 -0.091 0.000 2.553 102 K HA 0.288 4.607 4.320 -0.002 0.000 0.250 102 K C -0.492 176.129 176.600 0.035 0.000 0.953 102 K CA -0.365 55.907 56.287 -0.025 0.000 0.800 102 K CB 1.011 33.505 32.500 -0.010 0.000 1.243 102 K HN 0.485 nan 8.250 nan 0.000 0.435 103 D N 3.496 123.915 120.400 0.032 0.000 2.751 103 D HA -0.184 4.455 4.640 -0.002 0.000 0.233 103 D C 0.675 177.061 176.300 0.143 0.000 1.149 103 D CA 2.618 56.664 54.000 0.077 0.000 0.682 103 D CB -1.088 39.764 40.800 0.086 0.000 1.068 103 D HN 1.036 nan 8.370 nan 0.000 0.429 104 G N -1.985 106.831 108.800 0.028 0.000 2.199 104 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.254 104 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.254 104 G C 0.275 175.002 174.900 -0.289 0.000 0.982 104 G CA 0.311 45.349 45.100 -0.103 0.000 0.632 104 G HN 0.454 nan 8.290 nan 0.000 0.529 105 F N 0.298 120.213 119.950 -0.058 0.000 2.538 105 F HA 0.755 5.281 4.527 -0.002 0.000 0.325 105 F C 0.631 176.367 175.800 -0.107 0.000 1.066 105 F CA -1.050 56.943 58.000 -0.012 0.000 0.946 105 F CB 1.439 40.448 39.000 0.015 0.000 1.199 105 F HN 0.038 nan 8.300 nan 0.000 0.473 106 H N -0.269 118.847 119.070 0.076 0.000 2.482 106 H HA 0.632 5.187 4.556 -0.003 0.000 0.344 106 H C 0.121 175.444 175.328 -0.008 0.000 1.151 106 H CA -0.794 55.218 56.048 -0.061 0.000 1.300 106 H CB 1.353 30.999 29.762 -0.194 0.000 1.494 106 H HN 0.729 nan 8.280 nan 0.000 0.542 107 G N 1.270 110.103 108.800 0.055 0.000 2.737 107 G HA2 0.357 4.316 3.960 -0.002 0.000 0.290 107 G HA3 0.357 4.316 3.960 -0.002 0.000 0.290 107 G C -1.387 173.534 174.900 0.034 0.000 1.482 107 G CA -0.469 44.660 45.100 0.049 0.000 1.017 107 G HN 0.562 nan 8.290 nan 0.000 0.529 108 D N 0.801 121.246 120.400 0.074 0.000 2.502 108 D HA 0.730 5.368 4.640 -0.002 0.000 0.249 108 D C -0.429 175.940 176.300 0.115 0.000 1.092 108 D CA -0.136 53.927 54.000 0.106 0.000 0.839 108 D CB 2.254 43.175 40.800 0.203 0.000 1.264 108 D HN 0.361 nan 8.370 nan 0.000 0.511 109 T N 0.868 115.483 114.554 0.101 0.000 2.840 109 T HA 0.662 5.011 4.350 -0.002 0.000 0.317 109 T C -1.700 173.023 174.700 0.037 0.000 1.401 109 T CA -0.413 61.730 62.100 0.072 0.000 1.028 109 T CB 0.856 69.784 68.868 0.100 0.000 1.317 109 T HN 0.432 nan 8.240 nan 0.000 0.495 110 S N 2.061 117.745 115.700 -0.028 0.000 2.570 110 S HA 0.887 5.355 4.470 -0.002 0.000 0.270 110 S C -1.528 172.960 174.600 -0.186 0.000 1.149 110 S CA -0.871 57.294 58.200 -0.059 0.000 0.837 110 S CB 2.012 65.187 63.200 -0.041 0.000 1.124 110 S HN 1.157 nan 8.310 nan 0.000 0.465 111 K N 0.226 120.442 120.400 -0.305 0.000 2.548 111 K HA 0.644 4.963 4.320 -0.002 0.000 0.282 111 K C -1.287 174.816 176.600 -0.828 0.000 1.006 111 K CA -1.125 54.758 56.287 -0.673 0.000 0.892 111 K CB 1.191 33.413 32.500 -0.464 0.000 1.499 111 K HN 0.479 nan 8.250 nan 0.000 0.433 112 M N 1.488 120.397 119.600 -1.152 0.000 2.367 112 M HA 0.474 4.953 4.480 -0.002 0.000 0.339 112 M C -1.133 174.808 176.300 -0.598 0.000 1.177 112 M CA -0.415 54.487 55.300 -0.663 0.000 1.068 112 M CB 0.287 32.569 32.600 -0.530 0.000 1.602 112 M HN 0.612 nan 8.290 nan 0.000 0.457 113 F N 2.013 121.900 119.950 -0.105 0.000 2.556 113 F HA 0.602 5.128 4.527 -0.003 0.000 0.314 113 F C -0.133 175.648 175.800 -0.031 0.000 1.106 113 F CA -0.643 57.332 58.000 -0.041 0.000 0.911 113 F CB 1.474 40.456 39.000 -0.031 0.000 1.190 113 F HN 0.346 nan 8.300 nan 0.000 0.448 114 I N 3.485 124.152 120.570 0.163 0.000 2.378 114 I HA 0.383 4.552 4.170 -0.002 0.000 0.291 114 I C -0.750 175.419 176.117 0.087 0.000 0.992 114 I CA -1.066 60.289 61.300 0.093 0.000 1.154 114 I CB 1.700 39.734 38.000 0.057 0.000 1.315 114 I HN 0.212 nan 8.210 nan 0.000 0.448 115 V N 6.270 126.219 119.914 0.059 0.000 2.461 115 V HA 0.495 4.613 4.120 -0.002 0.000 0.275 115 V C 1.060 177.170 176.094 0.027 0.000 1.047 115 V CA 0.389 62.712 62.300 0.038 0.000 0.955 115 V CB 0.339 32.175 31.823 0.022 0.000 0.988 115 V HN 1.127 nan 8.190 nan 0.000 0.471 116 G N 4.635 113.449 108.800 0.023 0.000 2.596 116 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.295 116 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.295 116 G C 0.221 175.133 174.900 0.020 0.000 1.240 116 G CA 0.567 45.677 45.100 0.017 0.000 0.985 116 G HN 0.918 nan 8.290 nan 0.000 0.555 117 K N 2.975 123.384 120.400 0.016 0.000 2.349 117 K HA 0.354 4.673 4.320 -0.002 0.000 0.289 117 K C -1.783 174.828 176.600 0.018 0.000 1.064 117 K CA -1.020 55.277 56.287 0.016 0.000 0.947 117 K CB 0.705 33.213 32.500 0.013 0.000 1.007 117 K HN 0.364 nan 8.250 nan 0.000 0.478 118 P HA 0.014 nan 4.420 nan 0.000 0.275 118 P C -0.578 176.734 177.300 0.019 0.000 1.228 118 P CA -0.317 62.796 63.100 0.022 0.000 0.786 118 P CB 0.992 32.708 31.700 0.026 0.000 0.927 119 T N -0.571 113.993 114.554 0.017 0.000 2.918 119 T HA 0.248 4.596 4.350 -0.002 0.000 0.283 119 T C 1.658 176.372 174.700 0.022 0.000 1.001 119 T CA -0.842 61.269 62.100 0.017 0.000 1.041 119 T CB 0.410 69.286 68.868 0.014 0.000 1.028 119 T HN 0.124 nan 8.240 nan 0.000 0.511 120 I N 0.677 121.262 120.570 0.025 0.000 2.163 120 I HA -0.135 4.033 4.170 -0.002 0.000 0.243 120 I C 2.381 178.524 176.117 0.045 0.000 1.085 120 I CA 1.588 62.908 61.300 0.033 0.000 1.347 120 I CB -1.104 36.915 38.000 0.031 0.000 1.044 120 I HN 0.645 nan 8.210 nan 0.000 0.408 121 M N 0.220 119.846 119.600 0.044 0.000 2.254 121 M HA -0.027 4.452 4.480 -0.002 0.000 0.265 121 M C 2.335 178.647 176.300 0.019 0.000 1.066 121 M CA 1.304 56.639 55.300 0.057 0.000 1.123 121 M CB -1.883 30.749 32.600 0.053 0.000 1.388 121 M HN 0.238 nan 8.290 nan 0.000 0.425 122 G N -0.206 108.598 108.800 0.006 0.000 2.421 122 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.216 122 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.216 122 G C 1.548 176.448 174.900 -0.000 0.000 1.171 122 G CA 0.672 45.765 45.100 -0.011 0.000 0.775 122 G HN 0.445 nan 8.290 nan 0.000 0.543 123 E N 0.770 120.983 120.200 0.021 0.000 2.051 123 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 123 E C 2.476 179.102 176.600 0.043 0.000 0.991 123 E CA 1.004 57.422 56.400 0.031 0.000 0.799 123 E CB -0.247 29.473 29.700 0.033 0.000 0.748 123 E HN 0.454 nan 8.360 nan 0.000 0.449 124 R N 0.092 120.631 120.500 0.065 0.000 2.073 124 R HA -0.157 4.182 4.340 -0.002 0.000 0.234 124 R C 2.704 179.080 176.300 0.126 0.000 1.134 124 R CA 1.402 57.576 56.100 0.122 0.000 0.952 124 R CB -0.405 30.005 30.300 0.184 0.000 0.850 124 R HN 0.199 nan 8.270 nan 0.000 0.433 125 L N 0.660 121.874 121.223 -0.015 0.000 2.012 125 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 125 L C 2.202 179.008 176.870 -0.107 0.000 1.073 125 L CA 1.784 56.449 54.840 -0.292 0.000 0.748 125 L CB -0.707 41.092 42.059 -0.434 0.000 0.891 125 L HN 0.317 nan 8.230 nan 0.000 0.431 126 C N -0.577 118.711 119.300 -0.020 0.000 2.429 126 C HA -0.137 4.321 4.460 -0.002 0.000 0.277 126 C C 2.895 177.944 174.990 0.098 0.000 1.262 126 C CA 1.086 60.159 59.018 0.092 0.000 1.733 126 C CB -1.059 26.734 27.740 0.088 0.000 2.010 126 C HN 0.619 nan 8.230 nan 0.000 0.483 127 R N 0.866 121.390 120.500 0.040 0.000 2.073 127 R HA -0.114 4.225 4.340 -0.002 0.000 0.234 127 R C 1.972 178.276 176.300 0.006 0.000 1.134 127 R CA 1.766 57.859 56.100 -0.012 0.000 0.952 127 R CB -0.266 30.048 30.300 0.023 0.000 0.850 127 R HN 0.327 nan 8.270 nan 0.000 0.433 128 I N 0.959 121.600 120.570 0.119 0.000 2.286 128 I HA -0.194 3.975 4.170 -0.002 0.000 0.248 128 I C 2.024 178.276 176.117 0.225 0.000 1.115 128 I CA 1.506 62.952 61.300 0.243 0.000 1.392 128 I CB -1.364 36.832 38.000 0.326 0.000 1.065 128 I HN 0.284 nan 8.210 nan 0.000 0.418 129 T N 0.253 114.870 114.554 0.104 0.000 2.708 129 T HA -0.243 4.105 4.350 -0.002 0.000 0.266 129 T C 1.861 176.521 174.700 -0.067 0.000 1.037 129 T CA 1.449 63.603 62.100 0.089 0.000 1.146 129 T CB -0.221 68.730 68.868 0.138 0.000 0.865 129 T HN 0.390 nan 8.240 nan 0.000 0.435 130 Q N 0.685 120.241 119.800 -0.406 0.000 2.119 130 Q HA -0.135 4.204 4.340 -0.002 0.000 0.201 130 Q C 2.112 177.713 176.000 -0.666 0.000 0.972 130 Q CA 1.316 56.535 55.803 -0.974 0.000 0.847 130 Q CB -0.035 27.776 28.738 -1.546 0.000 0.903 130 Q HN 0.593 nan 8.270 nan 0.000 0.433 131 E N -0.073 119.906 120.200 -0.368 0.000 2.150 131 E HA -0.157 4.191 4.350 -0.002 0.000 0.193 131 E C 2.083 178.536 176.600 -0.244 0.000 0.985 131 E CA 1.223 57.470 56.400 -0.254 0.000 0.814 131 E CB 0.043 29.718 29.700 -0.040 0.000 0.752 131 E HN 0.441 nan 8.360 nan 0.000 0.466 132 S N 0.870 116.545 115.700 -0.041 0.000 2.383 132 S HA -0.134 4.335 4.470 -0.002 0.000 0.227 132 S C 2.052 176.660 174.600 0.014 0.000 1.026 132 S CA 0.633 58.847 58.200 0.023 0.000 0.981 132 S CB -0.180 63.184 63.200 0.274 0.000 0.818 132 S HN 0.200 nan 8.310 nan 0.000 0.472 133 L N 0.379 121.608 121.223 0.010 0.000 2.072 133 L HA 0.117 4.455 4.340 -0.002 0.000 0.205 133 L C 2.216 179.213 176.870 0.211 0.000 1.079 133 L CA 1.666 56.568 54.840 0.103 0.000 0.752 133 L CB -1.190 40.924 42.059 0.092 0.000 0.906 133 L HN 0.212 nan 8.230 nan 0.000 0.436 134 Y N 0.615 120.871 120.300 -0.073 0.000 2.181 134 Y HA -0.170 4.379 4.550 -0.002 0.000 0.288 134 Y C 2.512 178.362 175.900 -0.084 0.000 1.146 134 Y CA 1.409 59.465 58.100 -0.073 0.000 1.164 134 Y CB -1.025 37.369 38.460 -0.110 0.000 0.982 134 Y HN 0.316 nan 8.280 nan 0.000 0.515 135 L N -1.141 120.090 121.223 0.014 0.000 2.141 135 L HA 0.024 4.362 4.340 -0.002 0.000 0.209 135 L C 2.067 178.944 176.870 0.011 0.000 1.094 135 L CA 2.074 56.881 54.840 -0.054 0.000 0.763 135 L CB -1.939 39.994 42.059 -0.210 0.000 0.908 135 L HN 0.110 nan 8.230 nan 0.000 0.437 136 A N 1.101 123.951 122.820 0.050 0.000 1.898 136 A HA -0.061 4.257 4.320 -0.002 0.000 0.216 136 A C 2.411 180.056 177.584 0.101 0.000 1.181 136 A CA 1.540 53.632 52.037 0.093 0.000 0.620 136 A CB -0.720 18.365 19.000 0.141 0.000 0.819 136 A HN 0.500 nan 8.150 nan 0.000 0.442 137 L N -1.004 120.277 121.223 0.096 0.000 2.083 137 L HA -0.162 4.176 4.340 -0.002 0.000 0.209 137 L C 2.693 179.591 176.870 0.046 0.000 1.083 137 L CA 1.221 56.097 54.840 0.061 0.000 0.752 137 L CB -0.430 41.639 42.059 0.016 0.000 0.899 137 L HN 0.339 nan 8.230 nan 0.000 0.433 138 R N -0.497 120.027 120.500 0.040 0.000 2.285 138 R HA -0.042 4.297 4.340 -0.002 0.000 0.213 138 R C 1.989 178.398 176.300 0.181 0.000 1.068 138 R CA 0.875 57.021 56.100 0.075 0.000 1.004 138 R CB -0.092 30.221 30.300 0.023 0.000 0.873 138 R HN 0.430 nan 8.270 nan 0.000 0.467 139 M N -0.001 119.660 119.600 0.101 0.000 2.510 139 M HA 0.050 4.529 4.480 -0.002 0.000 0.256 139 M C 0.257 176.539 176.300 -0.029 0.000 1.132 139 M CA 0.238 55.565 55.300 0.044 0.000 1.105 139 M CB 0.739 33.362 32.600 0.038 0.000 1.375 139 M HN -0.212 nan 8.290 nan 0.000 0.477 140 V N 4.183 124.118 119.914 0.035 0.000 2.458 140 V HA 0.011 4.130 4.120 -0.002 0.000 0.287 140 V C 0.063 176.124 176.094 -0.056 0.000 1.009 140 V CA 0.519 62.840 62.300 0.035 0.000 1.091 140 V CB -1.099 30.769 31.823 0.076 0.000 0.960 140 V HN 0.413 nan 8.190 nan 0.000 0.476 141 K N 4.607 124.957 120.400 -0.085 0.000 2.625 141 K HA 0.530 4.849 4.320 -0.002 0.000 0.284 141 K C -3.428 173.136 176.600 -0.059 0.000 0.984 141 K CA -1.997 54.218 56.287 -0.119 0.000 0.865 141 K CB 1.638 33.934 32.500 -0.339 0.000 1.468 141 K HN 0.167 nan 8.250 nan 0.000 0.407 142 P HA 0.049 nan 4.420 nan 0.000 0.265 142 P C 0.586 177.869 177.300 -0.027 0.000 1.193 142 P CA 1.737 64.829 63.100 -0.013 0.000 0.765 142 P CB 0.723 32.420 31.700 -0.006 0.000 0.823 143 G N 2.242 111.032 108.800 -0.016 0.000 2.284 143 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.230 143 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.230 143 G C 0.151 175.035 174.900 -0.027 0.000 1.021 143 G CA -0.176 44.911 45.100 -0.022 0.000 0.619 143 G HN 0.586 nan 8.290 nan 0.000 0.510 144 I N 2.083 122.632 120.570 -0.035 0.000 2.638 144 I HA 0.471 4.639 4.170 -0.002 0.000 0.286 144 I C 0.339 176.440 176.117 -0.026 0.000 1.088 144 I CA -1.185 60.094 61.300 -0.035 0.000 1.397 144 I CB 0.897 38.870 38.000 -0.045 0.000 1.414 144 I HN 0.235 nan 8.210 nan 0.000 0.566 145 N N 5.927 124.608 118.700 -0.031 0.000 2.479 145 N HA 0.173 4.911 4.740 -0.002 0.000 0.285 145 N C 0.861 176.337 175.510 -0.057 0.000 1.075 145 N CA -0.255 52.769 53.050 -0.043 0.000 0.967 145 N CB 1.303 39.766 38.487 -0.040 0.000 1.137 145 N HN 0.715 nan 8.380 nan 0.000 0.472 146 L N 2.620 123.786 121.223 -0.094 0.000 2.187 146 L HA -0.149 4.189 4.340 -0.002 0.000 0.213 146 L C 2.519 179.322 176.870 -0.110 0.000 1.100 146 L CA 1.026 55.786 54.840 -0.134 0.000 0.765 146 L CB -0.185 41.740 42.059 -0.223 0.000 0.904 146 L HN 0.613 nan 8.230 nan 0.000 0.437 147 R N 0.490 120.933 120.500 -0.096 0.000 2.096 147 R HA -0.194 4.144 4.340 -0.002 0.000 0.235 147 R C 2.043 178.312 176.300 -0.052 0.000 1.127 147 R CA 1.603 57.650 56.100 -0.089 0.000 0.968 147 R CB -0.049 30.207 30.300 -0.073 0.000 0.861 147 R HN 0.444 nan 8.270 nan 0.000 0.440 148 E N 0.218 120.398 120.200 -0.033 0.000 2.110 148 E HA -0.201 4.147 4.350 -0.002 0.000 0.193 148 E C 2.043 178.648 176.600 0.009 0.000 0.988 148 E CA 1.471 57.866 56.400 -0.008 0.000 0.804 148 E CB -0.122 29.573 29.700 -0.007 0.000 0.745 148 E HN 0.448 nan 8.360 nan 0.000 0.458 149 I N 0.942 121.514 120.570 0.004 0.000 2.202 149 I HA -0.163 4.006 4.170 -0.002 0.000 0.242 149 I C 2.609 178.758 176.117 0.053 0.000 1.091 149 I CA 1.183 62.504 61.300 0.035 0.000 1.368 149 I CB -0.610 37.416 38.000 0.043 0.000 1.058 149 I HN 0.154 nan 8.210 nan 0.000 0.410 150 G N 0.590 109.396 108.800 0.010 0.000 2.418 150 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.217 150 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.217 150 G C 1.881 176.825 174.900 0.073 0.000 1.158 150 G CA 0.825 45.939 45.100 0.023 0.000 0.771 150 G HN 0.483 nan 8.290 nan 0.000 0.545 151 A N 1.195 124.042 122.820 0.045 0.000 1.902 151 A HA 0.236 4.555 4.320 -0.002 0.000 0.217 151 A C 2.811 180.455 177.584 0.100 0.000 1.181 151 A CA 2.315 54.395 52.037 0.072 0.000 0.623 151 A CB -0.774 18.252 19.000 0.044 0.000 0.818 151 A HN 0.784 nan 8.150 nan 0.000 0.443 152 A N -0.165 122.709 122.820 0.091 0.000 1.898 152 A HA -0.045 4.274 4.320 -0.002 0.000 0.216 152 A C 2.120 179.798 177.584 0.157 0.000 1.181 152 A CA 1.444 53.545 52.037 0.106 0.000 0.620 152 A CB -0.569 18.475 19.000 0.074 0.000 0.819 152 A HN 0.501 nan 8.150 nan 0.000 0.442 153 I N -0.618 120.051 120.570 0.166 0.000 2.142 153 I HA -0.317 3.851 4.170 -0.002 0.000 0.240 153 I C 2.837 179.105 176.117 0.252 0.000 1.078 153 I CA 1.911 63.342 61.300 0.218 0.000 1.343 153 I CB -0.399 37.738 38.000 0.227 0.000 1.046 153 I HN 0.553 nan 8.210 nan 0.000 0.405 154 Q N 1.590 121.522 119.800 0.220 0.000 2.050 154 Q HA -0.290 4.048 4.340 -0.002 0.000 0.202 154 Q C 2.273 178.369 176.000 0.161 0.000 0.980 154 Q CA 1.931 57.854 55.803 0.199 0.000 0.840 154 Q CB -0.085 28.778 28.738 0.209 0.000 0.898 154 Q HN 0.343 nan 8.270 nan 0.000 0.424 155 K N -0.468 120.027 120.400 0.158 0.000 2.032 155 K HA -0.209 4.110 4.320 -0.002 0.000 0.209 155 K C 1.950 178.637 176.600 0.145 0.000 1.048 155 K CA 1.574 57.939 56.287 0.130 0.000 0.927 155 K CB -0.368 32.206 32.500 0.125 0.000 0.712 155 K HN 0.268 nan 8.250 nan 0.000 0.441 156 F N 1.219 121.202 119.950 0.055 0.000 2.075 156 F HA -0.198 4.328 4.527 -0.003 0.000 0.297 156 F C 1.888 177.718 175.800 0.050 0.000 1.113 156 F CA 1.338 59.366 58.000 0.047 0.000 1.218 156 F CB -0.528 38.506 39.000 0.056 0.000 0.984 156 F HN -0.191 nan 8.300 nan 0.000 0.472 157 V N 0.848 120.797 119.914 0.058 0.000 2.287 157 V HA -0.325 3.793 4.120 -0.002 0.000 0.248 157 V C 2.279 178.329 176.094 -0.073 0.000 1.053 157 V CA 2.469 64.765 62.300 -0.006 0.000 1.027 157 V CB -0.767 31.157 31.823 0.169 0.000 0.646 157 V HN 0.389 nan 8.190 nan 0.000 0.447 158 E N 0.149 120.336 120.200 -0.023 0.000 2.204 158 E HA -0.126 4.222 4.350 -0.002 0.000 0.194 158 E C 2.222 178.746 176.600 -0.127 0.000 0.989 158 E CA 1.079 57.452 56.400 -0.046 0.000 0.824 158 E CB -0.295 29.407 29.700 0.002 0.000 0.756 158 E HN 0.610 nan 8.360 nan 0.000 0.477 159 A N 1.398 124.126 122.820 -0.154 0.000 2.067 159 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 159 A C 1.715 179.126 177.584 -0.287 0.000 1.158 159 A CA 0.975 52.905 52.037 -0.178 0.000 0.661 159 A CB -0.006 18.913 19.000 -0.135 0.000 0.801 159 A HN 0.016 nan 8.150 nan 0.000 0.452 160 E N -1.216 118.729 120.200 -0.424 0.000 2.479 160 E HA 0.206 4.554 4.350 -0.002 0.000 0.193 160 E C 1.129 177.269 176.600 -0.768 0.000 1.049 160 E CA 0.588 56.644 56.400 -0.573 0.000 0.870 160 E CB -0.054 29.254 29.700 -0.654 0.000 0.944 160 E HN 0.741 nan 8.360 nan 0.000 0.492 161 G N 1.051 109.547 108.800 -0.507 0.000 2.143 161 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.249 161 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.249 161 G C -0.007 174.689 174.900 -0.341 0.000 0.981 161 G CA 0.149 44.994 45.100 -0.425 0.000 0.665 161 G HN 0.133 nan 8.290 nan 0.000 0.528 162 F N 0.919 120.829 119.950 -0.068 0.000 2.585 162 F HA 0.848 5.374 4.527 -0.002 0.000 0.350 162 F C 0.871 176.655 175.800 -0.027 0.000 1.074 162 F CA -1.194 56.780 58.000 -0.044 0.000 1.032 162 F CB 1.503 40.476 39.000 -0.045 0.000 1.330 162 F HN 0.343 nan 8.300 nan 0.000 0.495 163 S N -0.508 115.321 115.700 0.215 0.000 2.568 163 S HA 0.829 5.298 4.470 -0.002 0.000 0.293 163 S C -1.381 173.276 174.600 0.096 0.000 1.089 163 S CA -0.801 57.465 58.200 0.111 0.000 0.945 163 S CB 1.631 64.872 63.200 0.068 0.000 1.077 163 S HN 0.324 nan 8.310 nan 0.000 0.485 164 V N 2.216 122.180 119.914 0.083 0.000 2.398 164 V HA 0.353 4.472 4.120 -0.002 0.000 0.286 164 V C -0.031 176.106 176.094 0.071 0.000 1.026 164 V CA -0.821 61.541 62.300 0.102 0.000 0.868 164 V CB 1.503 33.424 31.823 0.164 0.000 0.982 164 V HN 0.832 nan 8.190 nan 0.000 0.443 165 V N 7.109 127.081 119.914 0.097 0.000 2.529 165 V HA 0.129 4.247 4.120 -0.002 0.000 0.292 165 V C 1.482 177.661 176.094 0.141 0.000 1.028 165 V CA -0.005 62.360 62.300 0.109 0.000 1.074 165 V CB 0.697 32.608 31.823 0.146 0.000 0.958 165 V HN 0.824 nan 8.190 nan 0.000 0.481 166 R N 3.246 123.764 120.500 0.031 0.000 2.090 166 R HA 0.005 4.344 4.340 -0.002 0.000 0.219 166 R C 1.906 178.266 176.300 0.100 0.000 1.100 166 R CA 0.630 56.703 56.100 -0.044 0.000 0.991 166 R CB -0.099 30.012 30.300 -0.316 0.000 0.893 166 R HN 0.723 nan 8.270 nan 0.000 0.443 167 E N 0.253 120.472 120.200 0.031 0.000 2.085 167 E HA -0.127 4.221 4.350 -0.002 0.000 0.194 167 E C -0.016 176.395 176.600 -0.315 0.000 0.994 167 E CA 1.253 57.549 56.400 -0.172 0.000 0.801 167 E CB -0.253 29.247 29.700 -0.334 0.000 0.743 167 E HN 0.262 nan 8.360 nan 0.000 0.453 168 Y N -0.508 119.851 120.300 0.099 0.000 2.334 168 Y HA 0.398 4.947 4.550 -0.003 0.000 0.328 168 Y C 0.464 176.482 175.900 0.196 0.000 1.130 168 Y CA -1.436 56.735 58.100 0.118 0.000 1.163 168 Y CB 1.023 39.523 38.460 0.067 0.000 1.207 168 Y HN 0.071 nan 8.280 nan 0.000 0.471 169 C N -0.478 118.995 119.300 0.287 0.000 3.213 169 C HA 0.985 5.443 4.460 -0.002 0.000 0.319 169 C C 0.661 175.815 174.990 0.272 0.000 1.386 169 C CA -0.881 58.237 59.018 0.166 0.000 1.494 169 C CB 1.119 28.844 27.740 -0.025 0.000 1.905 169 C HN 1.085 nan 8.230 nan 0.000 0.456 170 G N -0.173 108.674 108.800 0.079 0.000 2.653 170 G HA2 0.609 4.568 3.960 -0.002 0.000 0.265 170 G HA3 0.609 4.568 3.960 -0.002 0.000 0.265 170 G C -0.779 174.220 174.900 0.165 0.000 1.237 170 G CA 0.144 45.345 45.100 0.169 0.000 0.946 170 G HN 1.471 nan 8.290 nan 0.000 0.522 171 H N -3.534 115.644 119.070 0.179 0.000 3.042 171 H HA 0.585 5.140 4.556 -0.002 0.000 0.346 171 H C 0.193 175.635 175.328 0.191 0.000 1.294 171 H CA -0.660 55.480 56.048 0.153 0.000 1.141 171 H CB 0.514 30.402 29.762 0.211 0.000 1.872 171 H HN 0.817 nan 8.280 nan 0.000 0.541 172 G N 0.349 109.305 108.800 0.260 0.000 2.664 172 G HA2 0.410 4.369 3.960 -0.002 0.000 0.242 172 G HA3 0.410 4.369 3.960 -0.002 0.000 0.242 172 G C -0.620 174.448 174.900 0.279 0.000 1.225 172 G CA -0.116 45.134 45.100 0.250 0.000 0.849 172 G HN 0.882 nan 8.290 nan 0.000 0.581 173 I N -0.024 120.673 120.570 0.212 0.000 2.842 173 I HA 0.631 4.800 4.170 -0.002 0.000 0.297 173 I C 0.308 176.527 176.117 0.172 0.000 1.380 173 I CA 0.052 61.456 61.300 0.173 0.000 1.018 173 I CB 1.804 39.904 38.000 0.166 0.000 1.311 173 I HN 0.942 nan 8.210 nan 0.000 0.439 174 G N 5.295 114.191 108.800 0.159 0.000 2.927 174 G HA2 0.147 4.105 3.960 -0.002 0.000 0.111 174 G HA3 0.147 4.105 3.960 -0.002 0.000 0.111 174 G C 0.184 175.149 174.900 0.108 0.000 1.198 174 G CA -0.385 44.890 45.100 0.291 0.000 1.382 174 G HN 0.502 nan 8.290 nan 0.000 0.663 175 R N 0.642 121.026 120.500 -0.193 0.000 2.193 175 R HA 0.167 4.506 4.340 -0.002 0.000 0.213 175 R C 1.266 177.563 176.300 -0.006 0.000 1.055 175 R CA 0.752 56.651 56.100 -0.336 0.000 0.995 175 R CB -0.009 30.043 30.300 -0.414 0.000 0.893 175 R HN 0.368 nan 8.270 nan 0.000 0.459 176 G N -0.576 108.196 108.800 -0.045 0.000 2.389 176 G HA2 0.201 4.159 3.960 -0.002 0.000 0.328 176 G HA3 0.201 4.159 3.960 -0.002 0.000 0.328 176 G C -0.146 174.522 174.900 -0.388 0.000 1.133 176 G CA -0.648 44.404 45.100 -0.079 0.000 0.891 176 G HN -0.068 nan 8.290 nan 0.000 0.485 177 F N 1.008 120.524 119.950 -0.723 0.000 2.051 177 F HA 0.036 4.561 4.527 -0.003 0.000 0.296 177 F C 0.967 176.328 175.800 -0.731 0.000 1.122 177 F CA 0.880 58.292 58.000 -0.981 0.000 1.201 177 F CB -0.316 38.266 39.000 -0.698 0.000 0.978 177 F HN 0.419 nan 8.300 nan 0.000 0.472 178 H N -0.109 118.931 119.070 -0.050 0.000 2.539 178 H HA 0.494 5.049 4.556 -0.002 0.000 0.332 178 H C -0.630 174.728 175.328 0.051 0.000 1.031 178 H CA -0.726 55.268 56.048 -0.091 0.000 1.206 178 H CB 0.967 30.539 29.762 -0.317 0.000 1.446 178 H HN 0.162 nan 8.280 nan 0.000 0.496 179 E N 1.431 121.759 120.200 0.213 0.000 2.393 179 E HA 0.273 4.621 4.350 -0.002 0.000 0.265 179 E C -0.408 176.283 176.600 0.152 0.000 0.941 179 E CA -1.278 55.215 56.400 0.156 0.000 0.801 179 E CB 1.783 31.563 29.700 0.132 0.000 1.313 179 E HN 0.430 nan 8.360 nan 0.000 0.435 180 E N 2.211 122.473 120.200 0.104 0.000 2.404 180 E HA 0.165 4.514 4.350 -0.002 0.000 0.261 180 E C -1.991 174.653 176.600 0.074 0.000 1.074 180 E CA -1.350 55.093 56.400 0.072 0.000 0.917 180 E CB 0.181 29.908 29.700 0.045 0.000 0.965 180 E HN 0.294 nan 8.360 nan 0.000 0.433 181 P HA 0.214 nan 4.420 nan 0.000 0.286 181 P C -0.798 176.486 177.300 -0.027 0.000 1.292 181 P CA -0.659 62.424 63.100 -0.029 0.000 0.842 181 P CB 1.087 32.727 31.700 -0.100 0.000 1.207 182 Q N -0.329 119.444 119.800 -0.046 0.000 2.261 182 Q HA 0.367 4.706 4.340 -0.002 0.000 0.252 182 Q C -0.649 175.268 176.000 -0.139 0.000 0.915 182 Q CA -0.636 55.144 55.803 -0.039 0.000 0.915 182 Q CB 1.282 29.998 28.738 -0.037 0.000 1.204 182 Q HN 0.176 nan 8.270 nan 0.000 0.421 183 V N 4.948 124.769 119.914 -0.155 0.000 2.257 183 V HA 0.226 4.345 4.120 -0.002 0.000 0.269 183 V C 0.030 175.883 176.094 -0.402 0.000 1.040 183 V CA -0.389 61.748 62.300 -0.270 0.000 0.813 183 V CB 0.197 31.883 31.823 -0.228 0.000 1.065 183 V HN 0.642 nan 8.190 nan 0.000 0.457 184 L N 3.633 124.635 121.223 -0.367 0.000 2.426 184 L HA 0.297 4.635 4.340 -0.002 0.000 0.271 184 L C 0.839 177.470 176.870 -0.399 0.000 1.169 184 L CA -0.113 54.476 54.840 -0.418 0.000 0.836 184 L CB 0.360 42.087 42.059 -0.552 0.000 1.112 184 L HN 0.673 nan 8.230 nan 0.000 0.465 185 H N 1.594 120.715 119.070 0.085 0.000 2.568 185 H HA 0.200 4.754 4.556 -0.003 0.000 0.302 185 H C -1.004 174.462 175.328 0.231 0.000 1.065 185 H CA -0.242 55.895 56.048 0.149 0.000 1.140 185 H CB -0.152 29.724 29.762 0.190 0.000 1.474 185 H HN 0.497 nan 8.280 nan 0.000 0.545 186 Y N -3.225 117.137 120.300 0.103 0.000 2.655 186 Y HA 0.377 4.926 4.550 -0.003 0.000 0.336 186 Y C -1.251 174.675 175.900 0.044 0.000 1.154 186 Y CA -1.987 56.163 58.100 0.084 0.000 1.055 186 Y CB 0.923 39.430 38.460 0.079 0.000 1.295 186 Y HN -0.166 nan 8.280 nan 0.000 0.465 187 D N 1.433 121.917 120.400 0.139 0.000 2.383 187 D HA 0.406 5.045 4.640 -0.002 0.000 0.252 187 D C -0.843 175.461 176.300 0.007 0.000 1.166 187 D CA 0.712 54.728 54.000 0.026 0.000 0.879 187 D CB 0.948 41.795 40.800 0.079 0.000 1.164 187 D HN 0.775 nan 8.370 nan 0.000 0.462 188 S N 2.947 118.570 115.700 -0.128 0.000 2.546 188 S HA 0.306 4.774 4.470 -0.002 0.000 0.272 188 S C 0.707 175.268 174.600 -0.065 0.000 1.140 188 S CA -0.820 57.325 58.200 -0.091 0.000 0.920 188 S CB 1.098 64.134 63.200 -0.274 0.000 1.083 188 S HN 0.514 nan 8.310 nan 0.000 0.476 189 R N 2.095 122.585 120.500 -0.017 0.000 2.189 189 R HA -0.022 4.317 4.340 -0.002 0.000 0.223 189 R C 1.248 177.527 176.300 -0.034 0.000 1.092 189 R CA 1.194 57.283 56.100 -0.019 0.000 0.989 189 R CB -0.065 30.235 30.300 -0.001 0.000 0.876 189 R HN 0.718 nan 8.270 nan 0.000 0.457 190 E N 0.260 120.434 120.200 -0.044 0.000 2.268 190 E HA -0.058 4.290 4.350 -0.002 0.000 0.195 190 E C -0.025 176.531 176.600 -0.074 0.000 0.995 190 E CA 0.728 57.098 56.400 -0.051 0.000 0.836 190 E CB 0.150 29.820 29.700 -0.049 0.000 0.763 190 E HN 0.151 nan 8.360 nan 0.000 0.491 191 T N 1.640 116.135 114.554 -0.099 0.000 2.728 191 T HA 0.252 4.600 4.350 -0.002 0.000 0.296 191 T C -0.228 174.422 174.700 -0.084 0.000 0.940 191 T CA -0.483 61.550 62.100 -0.111 0.000 1.013 191 T CB 0.597 69.371 68.868 -0.158 0.000 0.912 191 T HN -0.046 nan 8.240 nan 0.000 0.484 192 N N 3.189 121.844 118.700 -0.075 0.000 2.751 192 N HA 0.285 5.024 4.740 -0.002 0.000 0.238 192 N C -1.791 173.684 175.510 -0.059 0.000 1.351 192 N CA -0.330 52.685 53.050 -0.058 0.000 0.751 192 N CB 0.750 39.212 38.487 -0.041 0.000 1.342 192 N HN 0.304 nan 8.380 nan 0.000 0.540 193 V N 2.279 122.150 119.914 -0.072 0.000 2.488 193 V HA 0.406 4.525 4.120 -0.002 0.000 0.293 193 V C -0.178 175.879 176.094 -0.060 0.000 1.027 193 V CA -0.831 61.427 62.300 -0.071 0.000 0.862 193 V CB 1.794 33.552 31.823 -0.108 0.000 1.008 193 V HN 0.225 nan 8.190 nan 0.000 0.428 194 V N 6.292 126.184 119.914 -0.036 0.000 2.432 194 V HA 0.318 4.436 4.120 -0.002 0.000 0.271 194 V C 0.423 176.512 176.094 -0.009 0.000 1.046 194 V CA -0.354 61.932 62.300 -0.023 0.000 0.945 194 V CB 1.259 33.073 31.823 -0.015 0.000 0.992 194 V HN 0.628 nan 8.190 nan 0.000 0.471 195 L N 5.788 127.012 121.223 0.003 0.000 2.485 195 L HA 0.305 4.643 4.340 -0.002 0.000 0.275 195 L C 0.293 177.187 176.870 0.039 0.000 1.207 195 L CA 0.319 55.186 54.840 0.045 0.000 0.855 195 L CB 0.206 42.315 42.059 0.083 0.000 1.114 195 L HN 0.626 nan 8.230 nan 0.000 0.485 196 K N 2.992 123.426 120.400 0.058 0.000 2.477 196 K HA 0.466 4.785 4.320 -0.002 0.000 0.255 196 K C -2.590 174.038 176.600 0.046 0.000 0.952 196 K CA -1.909 54.402 56.287 0.040 0.000 0.826 196 K CB 1.968 34.489 32.500 0.034 0.000 1.331 196 K HN 0.212 nan 8.250 nan 0.000 0.437 197 P HA 0.018 nan 4.420 nan 0.000 0.268 197 P C 0.475 177.788 177.300 0.022 0.000 1.204 197 P CA 0.768 63.879 63.100 0.018 0.000 0.768 197 P CB 0.620 32.325 31.700 0.008 0.000 0.842 198 G N 1.705 110.514 108.800 0.014 0.000 2.232 198 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.226 198 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.226 198 G C 0.176 175.099 174.900 0.039 0.000 0.996 198 G CA -0.386 44.724 45.100 0.016 0.000 0.626 198 G HN 0.448 nan 8.290 nan 0.000 0.509 199 M N 2.320 121.961 119.600 0.068 0.000 2.228 199 M HA 0.461 4.940 4.480 -0.002 0.000 0.351 199 M C 0.655 177.004 176.300 0.082 0.000 1.233 199 M CA 0.908 56.287 55.300 0.132 0.000 1.129 199 M CB 0.953 33.690 32.600 0.229 0.000 1.604 199 M HN 0.418 nan 8.290 nan 0.000 0.457 200 T N 1.287 115.910 114.554 0.114 0.000 2.841 200 T HA 0.805 5.154 4.350 -0.002 0.000 0.285 200 T C -0.802 173.977 174.700 0.130 0.000 0.991 200 T CA -0.764 61.336 62.100 0.000 0.000 0.966 200 T CB 0.936 69.819 68.868 0.025 0.000 0.962 200 T HN 0.594 nan 8.240 nan 0.000 0.438 201 F N -1.005 118.952 119.950 0.011 0.000 2.779 201 F HA 0.845 5.370 4.527 -0.003 0.000 0.316 201 F C -0.528 175.240 175.800 -0.054 0.000 1.164 201 F CA -1.110 56.876 58.000 -0.023 0.000 0.924 201 F CB 0.889 39.880 39.000 -0.014 0.000 1.348 201 F HN 0.735 nan 8.300 nan 0.000 0.467 202 T N -0.571 114.086 114.554 0.173 0.000 2.950 202 T HA 0.841 5.190 4.350 -0.002 0.000 0.288 202 T C -0.903 173.955 174.700 0.264 0.000 1.035 202 T CA -0.686 61.458 62.100 0.073 0.000 1.028 202 T CB 1.758 70.515 68.868 -0.184 0.000 1.109 202 T HN 0.741 nan 8.240 nan 0.000 0.514 203 I N 1.849 122.575 120.570 0.260 0.000 2.478 203 I HA 0.366 4.535 4.170 -0.002 0.000 0.287 203 I C -0.436 175.851 176.117 0.284 0.000 1.042 203 I CA -0.682 60.833 61.300 0.358 0.000 1.067 203 I CB 1.976 40.173 38.000 0.328 0.000 1.233 203 I HN 0.953 nan 8.210 nan 0.000 0.431 204 E N 6.619 127.026 120.200 0.345 0.000 3.544 204 E HA 0.278 4.626 4.350 -0.002 0.000 0.264 204 E C -2.897 173.489 176.600 -0.357 0.000 1.225 204 E CA -1.605 54.833 56.400 0.064 0.000 1.045 204 E CB 0.868 30.673 29.700 0.176 0.000 1.338 204 E HN 0.201 nan 8.360 nan 0.000 0.395 205 P HA -0.015 nan 4.420 nan 0.000 0.265 205 P C -0.436 176.730 177.300 -0.224 0.000 1.193 205 P CA 0.217 62.888 63.100 -0.715 0.000 0.765 205 P CB 0.794 32.295 31.700 -0.333 0.000 0.823 206 M N 3.019 122.549 119.600 -0.116 0.000 2.167 206 M HA 0.335 4.813 4.480 -0.002 0.000 0.333 206 M C -0.574 175.720 176.300 -0.010 0.000 1.030 206 M CA -0.791 54.483 55.300 -0.043 0.000 0.963 206 M CB 1.925 34.514 32.600 -0.017 0.000 1.589 206 M HN 0.046 nan 8.290 nan 0.000 0.431 207 V N 3.734 123.629 119.914 -0.031 0.000 2.448 207 V HA 0.460 4.579 4.120 -0.002 0.000 0.295 207 V C -0.464 175.571 176.094 -0.098 0.000 1.025 207 V CA -1.009 61.274 62.300 -0.030 0.000 0.859 207 V CB 1.825 33.635 31.823 -0.022 0.000 0.988 207 V HN 0.751 nan 8.190 nan 0.000 0.431 208 N N 2.601 121.266 118.700 -0.059 0.000 2.443 208 N HA 0.539 5.278 4.740 -0.002 0.000 0.295 208 N C 0.891 176.340 175.510 -0.101 0.000 1.076 208 N CA -0.118 52.884 53.050 -0.080 0.000 0.919 208 N CB 2.071 40.547 38.487 -0.018 0.000 1.176 208 N HN 0.711 nan 8.380 nan 0.000 0.487 209 A N 1.244 123.970 122.820 -0.157 0.000 1.968 209 A HA 0.128 4.447 4.320 -0.002 0.000 0.217 209 A C 1.292 178.970 177.584 0.158 0.000 1.169 209 A CA 1.643 53.637 52.037 -0.072 0.000 0.638 209 A CB -0.577 18.369 19.000 -0.091 0.000 0.812 209 A HN 0.645 nan 8.150 nan 0.000 0.446 210 G N -0.522 108.319 108.800 0.068 0.000 3.365 210 G HA2 0.413 4.371 3.960 -0.002 0.000 0.185 210 G HA3 0.413 4.371 3.960 -0.002 0.000 0.185 210 G C -0.061 174.875 174.900 0.060 0.000 1.565 210 G CA -0.554 44.587 45.100 0.068 0.000 0.984 210 G HN 0.360 nan 8.290 nan 0.000 0.604 211 K N 0.412 120.833 120.400 0.034 0.000 2.138 211 K HA 0.184 4.502 4.320 -0.002 0.000 0.251 211 K C 1.420 178.032 176.600 0.020 0.000 1.015 211 K CA -0.139 56.163 56.287 0.025 0.000 0.917 211 K CB 1.363 33.872 32.500 0.014 0.000 1.021 211 K HN 0.546 nan 8.250 nan 0.000 0.485 212 K N 0.312 120.719 120.400 0.012 0.000 2.296 212 K HA -0.037 4.281 4.320 -0.002 0.000 0.200 212 K C -0.279 176.326 176.600 0.009 0.000 1.048 212 K CA 0.836 57.127 56.287 0.007 0.000 0.966 212 K CB 0.100 32.591 32.500 -0.016 0.000 0.754 212 K HN 0.345 nan 8.250 nan 0.000 0.466 213 E N 1.590 121.794 120.200 0.005 0.000 2.442 213 E HA 0.075 4.423 4.350 -0.002 0.000 0.262 213 E C -0.062 176.552 176.600 0.024 0.000 1.004 213 E CA 0.111 56.517 56.400 0.011 0.000 0.928 213 E CB 0.402 30.105 29.700 0.006 0.000 0.937 213 E HN 0.407 nan 8.360 nan 0.000 0.446 214 I N -0.954 119.640 120.570 0.041 0.000 3.206 214 I HA 0.693 4.861 4.170 -0.002 0.000 0.313 214 I C -0.708 175.439 176.117 0.051 0.000 1.103 214 I CA -1.034 60.297 61.300 0.052 0.000 0.985 214 I CB 1.611 39.669 38.000 0.097 0.000 1.240 214 I HN 0.074 nan 8.210 nan 0.000 0.464 215 R N 0.943 121.472 120.500 0.049 0.000 2.548 215 R HA 0.492 4.831 4.340 -0.002 0.000 0.280 215 R C -1.253 175.078 176.300 0.053 0.000 1.061 215 R CA -0.587 55.539 56.100 0.044 0.000 0.915 215 R CB 1.898 32.215 30.300 0.028 0.000 1.210 215 R HN 0.977 nan 8.270 nan 0.000 0.442 216 T N 0.240 114.829 114.554 0.058 0.000 2.897 216 T HA 0.457 4.806 4.350 -0.002 0.000 0.294 216 T C 1.012 175.739 174.700 0.046 0.000 1.004 216 T CA -0.734 61.404 62.100 0.063 0.000 1.106 216 T CB 0.858 69.760 68.868 0.056 0.000 0.949 216 T HN 0.193 nan 8.240 nan 0.000 0.520 217 M N 1.779 121.412 119.600 0.056 0.000 2.278 217 M HA 0.401 4.879 4.480 -0.002 0.000 0.227 217 M C 1.695 178.022 176.300 0.044 0.000 1.138 217 M CA -0.951 54.380 55.300 0.051 0.000 1.014 217 M CB 0.228 32.867 32.600 0.064 0.000 1.289 217 M HN 0.845 nan 8.290 nan 0.000 0.567 218 K N 0.394 120.821 120.400 0.046 0.000 2.418 218 K HA -0.102 4.216 4.320 -0.002 0.000 0.195 218 K C 0.401 177.033 176.600 0.053 0.000 1.035 218 K CA 1.164 57.474 56.287 0.039 0.000 1.003 218 K CB 0.083 32.603 32.500 0.033 0.000 0.793 218 K HN 0.620 nan 8.250 nan 0.000 0.494 219 D N -1.386 119.066 120.400 0.087 0.000 2.349 219 D HA 0.095 4.733 4.640 -0.002 0.000 0.214 219 D C 0.962 177.356 176.300 0.156 0.000 1.063 219 D CA 0.512 54.590 54.000 0.131 0.000 0.847 219 D CB 0.394 41.297 40.800 0.172 0.000 0.933 219 D HN 0.226 nan 8.370 nan 0.000 0.513 220 G N -0.821 108.006 108.800 0.045 0.000 2.162 220 G HA2 -0.317 3.641 3.960 -0.002 0.000 0.260 220 G HA3 -0.317 3.641 3.960 -0.002 0.000 0.260 220 G C 0.388 175.066 174.900 -0.371 0.000 0.976 220 G CA 0.472 45.481 45.100 -0.152 0.000 0.655 220 G HN 0.409 nan 8.290 nan 0.000 0.533 221 W N -0.934 120.448 121.300 0.136 0.000 4.853 221 W HA 0.299 4.957 4.660 -0.003 0.000 0.186 221 W C 1.146 177.781 176.519 0.193 0.000 1.039 221 W CA 0.484 57.949 57.345 0.200 0.000 1.894 221 W CB -0.138 29.480 29.460 0.264 0.000 0.673 221 W HN 0.155 nan 8.180 nan 0.000 1.004 222 T N 3.177 117.955 114.554 0.373 0.000 2.831 222 T HA 0.278 4.626 4.350 -0.002 0.000 0.291 222 T C -0.103 174.671 174.700 0.124 0.000 0.981 222 T CA 0.454 62.686 62.100 0.221 0.000 1.174 222 T CB 0.586 69.550 68.868 0.160 0.000 0.929 222 T HN -0.316 nan 8.240 nan 0.000 0.532 223 V N 5.199 125.140 119.914 0.045 0.000 2.495 223 V HA 0.494 4.612 4.120 -0.002 0.000 0.298 223 V C 0.173 176.245 176.094 -0.036 0.000 1.031 223 V CA -0.783 61.506 62.300 -0.019 0.000 0.871 223 V CB 1.842 33.560 31.823 -0.175 0.000 0.988 223 V HN 0.757 nan 8.190 nan 0.000 0.432 224 K N 1.353 121.747 120.400 -0.009 0.000 2.400 224 K HA 0.620 4.938 4.320 -0.002 0.000 0.246 224 K C -0.247 176.348 176.600 -0.007 0.000 0.995 224 K CA -0.799 55.481 56.287 -0.012 0.000 0.840 224 K CB 2.208 34.711 32.500 0.004 0.000 1.293 224 K HN 0.789 nan 8.250 nan 0.000 0.445 225 T N -1.308 113.239 114.554 -0.012 0.000 2.919 225 T HA 0.075 4.424 4.350 -0.002 0.000 0.302 225 T C 1.052 175.755 174.700 0.004 0.000 1.031 225 T CA -0.357 61.740 62.100 -0.005 0.000 1.127 225 T CB 1.222 70.083 68.868 -0.012 0.000 0.952 225 T HN 0.669 nan 8.240 nan 0.000 0.540 226 K N 1.230 121.636 120.400 0.010 0.000 2.097 226 K HA -0.155 4.164 4.320 -0.002 0.000 0.206 226 K C 1.356 177.960 176.600 0.008 0.000 1.049 226 K CA 1.751 58.045 56.287 0.011 0.000 0.933 226 K CB -0.163 32.344 32.500 0.012 0.000 0.717 226 K HN 0.844 nan 8.250 nan 0.000 0.442 227 D N -0.310 120.094 120.400 0.007 0.000 2.328 227 D HA -0.051 4.588 4.640 -0.002 0.000 0.221 227 D C -0.111 176.192 176.300 0.005 0.000 1.072 227 D CA 0.002 54.006 54.000 0.007 0.000 0.850 227 D CB 0.256 41.062 40.800 0.009 0.000 0.922 227 D HN 0.073 nan 8.370 nan 0.000 0.516 228 R N -0.425 120.076 120.500 0.002 0.000 3.951 228 R HA -0.144 4.195 4.340 -0.002 0.000 0.352 228 R C 0.140 176.437 176.300 -0.004 0.000 1.178 228 R CA 0.928 57.027 56.100 -0.000 0.000 0.949 228 R CB -3.399 26.903 30.300 0.002 0.000 1.452 228 R HN 0.563 nan 8.270 nan 0.000 0.540 229 S N -0.046 115.650 115.700 -0.006 0.000 2.614 229 S HA 0.569 5.038 4.470 -0.002 0.000 0.265 229 S C 1.014 175.595 174.600 -0.031 0.000 1.303 229 S CA -0.976 57.218 58.200 -0.011 0.000 1.000 229 S CB 1.527 64.726 63.200 -0.002 0.000 0.935 229 S HN 0.257 nan 8.310 nan 0.000 0.551 230 L N 1.613 122.808 121.223 -0.047 0.000 2.467 230 L HA 0.384 4.723 4.340 -0.002 0.000 0.270 230 L C 0.676 177.484 176.870 -0.104 0.000 1.205 230 L CA -0.117 54.680 54.840 -0.072 0.000 0.828 230 L CB 0.977 42.985 42.059 -0.086 0.000 1.101 230 L HN 0.808 nan 8.230 nan 0.000 0.479 231 S N 1.042 116.682 115.700 -0.101 0.000 2.547 231 S HA 0.825 5.294 4.470 -0.002 0.000 0.281 231 S C -0.957 173.573 174.600 -0.117 0.000 1.118 231 S CA -0.417 57.716 58.200 -0.112 0.000 0.947 231 S CB 1.684 64.833 63.200 -0.085 0.000 1.053 231 S HN 0.720 nan 8.310 nan 0.000 0.482 232 A N 3.023 125.767 122.820 -0.126 0.000 2.423 232 A HA 0.899 5.218 4.320 -0.002 0.000 0.304 232 A C -0.926 176.604 177.584 -0.090 0.000 1.104 232 A CA -0.639 51.329 52.037 -0.115 0.000 0.757 232 A CB 1.908 20.850 19.000 -0.096 0.000 1.313 232 A HN 0.797 nan 8.150 nan 0.000 0.423 233 Q N 0.135 119.856 119.800 -0.133 0.000 2.391 233 Q HA 0.625 4.963 4.340 -0.002 0.000 0.279 233 Q C -2.411 173.466 176.000 -0.206 0.000 1.028 233 Q CA -0.450 55.294 55.803 -0.098 0.000 0.836 233 Q CB 1.880 30.557 28.738 -0.102 0.000 1.414 233 Q HN 0.728 nan 8.270 nan 0.000 0.397 234 Y N 0.477 120.707 120.300 -0.117 0.000 2.524 234 Y HA 0.486 5.035 4.550 -0.002 0.000 0.347 234 Y C -0.769 175.059 175.900 -0.120 0.000 1.005 234 Y CA -0.616 57.398 58.100 -0.145 0.000 1.025 234 Y CB 2.546 40.904 38.460 -0.170 0.000 1.275 234 Y HN 0.682 nan 8.280 nan 0.000 0.460 235 E N 1.894 122.090 120.200 -0.006 0.000 2.331 235 E HA 0.465 4.813 4.350 -0.002 0.000 0.275 235 E C -1.965 174.574 176.600 -0.102 0.000 0.895 235 E CA -0.691 55.712 56.400 0.004 0.000 0.753 235 E CB 1.545 31.279 29.700 0.057 0.000 1.216 235 E HN 0.680 nan 8.360 nan 0.000 0.434 236 H N 1.003 120.138 119.070 0.109 0.000 2.961 236 H HA 0.395 4.949 4.556 -0.002 0.000 0.371 236 H C -1.065 174.279 175.328 0.027 0.000 1.190 236 H CA -0.503 55.587 56.048 0.070 0.000 1.138 236 H CB 2.365 32.167 29.762 0.067 0.000 1.816 236 H HN 0.428 nan 8.280 nan 0.000 0.551 237 T N 3.954 118.602 114.554 0.157 0.000 2.794 237 T HA 0.575 4.924 4.350 -0.002 0.000 0.280 237 T C 0.570 175.231 174.700 -0.066 0.000 0.987 237 T CA -0.615 61.500 62.100 0.026 0.000 0.993 237 T CB 0.440 69.330 68.868 0.036 0.000 0.939 237 T HN 0.485 nan 8.240 nan 0.000 0.449 238 I N -0.126 120.326 120.570 -0.196 0.000 3.145 238 I HA 0.915 5.084 4.170 -0.002 0.000 0.313 238 I C -1.309 174.609 176.117 -0.331 0.000 1.122 238 I CA -1.325 59.812 61.300 -0.270 0.000 0.987 238 I CB 2.170 39.970 38.000 -0.333 0.000 1.236 238 I HN 0.399 nan 8.210 nan 0.000 0.453 239 V N 3.783 123.544 119.914 -0.254 0.000 2.656 239 V HA 0.516 4.635 4.120 -0.002 0.000 0.307 239 V C -0.504 175.485 176.094 -0.176 0.000 1.051 239 V CA -0.529 61.652 62.300 -0.199 0.000 0.893 239 V CB 2.084 33.835 31.823 -0.120 0.000 0.999 239 V HN 0.613 nan 8.190 nan 0.000 0.426 240 V N 6.602 126.436 119.914 -0.133 0.000 2.488 240 V HA 0.400 4.518 4.120 -0.002 0.000 0.277 240 V C 0.874 176.946 176.094 -0.036 0.000 1.046 240 V CA 0.473 62.736 62.300 -0.062 0.000 0.986 240 V CB 1.183 33.018 31.823 0.019 0.000 0.989 240 V HN 1.095 nan 8.190 nan 0.000 0.475 241 T N 0.329 114.866 114.554 -0.028 0.000 2.893 241 T HA 0.290 4.639 4.350 -0.002 0.000 0.279 241 T C 0.709 175.406 174.700 -0.005 0.000 0.991 241 T CA -0.660 61.428 62.100 -0.020 0.000 0.950 241 T CB 1.075 69.930 68.868 -0.021 0.000 1.223 241 T HN 0.497 nan 8.240 nan 0.000 0.585 242 D N 0.949 121.347 120.400 -0.003 0.000 2.264 242 D HA -0.050 4.588 4.640 -0.002 0.000 0.208 242 D C 1.172 177.477 176.300 0.009 0.000 0.966 242 D CA 1.346 55.347 54.000 0.002 0.000 0.864 242 D CB -0.196 40.603 40.800 -0.000 0.000 0.933 242 D HN 0.775 nan 8.370 nan 0.000 0.499 243 N N -1.261 117.451 118.700 0.019 0.000 2.184 243 N HA 0.265 5.004 4.740 -0.002 0.000 0.234 243 N C 0.615 176.188 175.510 0.104 0.000 1.282 243 N CA 0.161 53.239 53.050 0.046 0.000 0.877 243 N CB 1.143 39.658 38.487 0.047 0.000 1.184 243 N HN 0.104 nan 8.380 nan 0.000 0.510 244 G N -0.525 108.318 108.800 0.073 0.000 2.600 244 G HA2 0.347 4.305 3.960 -0.002 0.000 0.072 244 G HA3 0.347 4.305 3.960 -0.002 0.000 0.072 244 G C -1.594 173.327 174.900 0.035 0.000 1.051 244 G CA -0.037 45.140 45.100 0.128 0.000 1.230 244 G HN 0.891 nan 8.290 nan 0.000 0.547 245 C N -1.125 118.184 119.300 0.015 0.000 3.321 245 C HA 0.883 5.341 4.460 -0.002 0.000 0.329 245 C C -1.162 173.783 174.990 -0.075 0.000 1.394 245 C CA -0.612 58.375 59.018 -0.051 0.000 1.291 245 C CB 1.273 28.966 27.740 -0.079 0.000 1.606 245 C HN 1.081 nan 8.230 nan 0.000 0.463 246 E N 0.698 120.833 120.200 -0.108 0.000 2.224 246 E HA 0.608 4.956 4.350 -0.002 0.000 0.265 246 E C -1.207 175.305 176.600 -0.147 0.000 0.878 246 E CA -0.615 55.716 56.400 -0.115 0.000 0.759 246 E CB 1.387 31.029 29.700 -0.097 0.000 1.164 246 E HN 0.696 nan 8.360 nan 0.000 0.414 247 I N 6.945 127.411 120.570 -0.174 0.000 2.278 247 I HA 0.046 4.214 4.170 -0.002 0.000 0.296 247 I C 1.214 177.221 176.117 -0.184 0.000 1.121 247 I CA -0.070 61.092 61.300 -0.230 0.000 1.267 247 I CB 0.489 38.271 38.000 -0.363 0.000 1.447 247 I HN 0.643 nan 8.210 nan 0.000 0.509 248 L N 4.230 125.376 121.223 -0.129 0.000 2.275 248 L HA -0.107 4.232 4.340 -0.002 0.000 0.215 248 L C 1.833 178.681 176.870 -0.037 0.000 1.119 248 L CA 1.082 55.876 54.840 -0.076 0.000 0.790 248 L CB -0.692 41.333 42.059 -0.057 0.000 0.919 248 L HN 0.708 nan 8.230 nan 0.000 0.443 249 T N -2.808 111.735 114.554 -0.019 0.000 3.243 249 T HA 0.280 4.629 4.350 -0.002 0.000 0.264 249 T C 0.142 174.898 174.700 0.094 0.000 1.000 249 T CA -0.436 61.720 62.100 0.094 0.000 0.901 249 T CB -0.169 68.846 68.868 0.245 0.000 1.083 249 T HN -0.053 nan 8.240 nan 0.000 0.559 250 L N 2.604 123.773 121.223 -0.089 0.000 2.485 250 L HA 0.355 4.693 4.340 -0.002 0.000 0.275 250 L C 0.323 177.226 176.870 0.055 0.000 1.207 250 L CA 0.345 55.133 54.840 -0.086 0.000 0.855 250 L CB 0.343 42.313 42.059 -0.149 0.000 1.114 250 L HN 0.248 nan 8.230 nan 0.000 0.485 251 R N 3.069 123.638 120.500 0.115 0.000 2.856 251 R HA 0.292 4.630 4.340 -0.002 0.000 0.258 251 R C 0.617 176.960 176.300 0.072 0.000 1.066 251 R CA -0.889 55.273 56.100 0.104 0.000 1.045 251 R CB 1.032 31.413 30.300 0.134 0.000 1.178 251 R HN 0.579 nan 8.270 nan 0.000 0.499 252 K N 1.128 121.565 120.400 0.062 0.000 2.147 252 K HA -0.159 4.160 4.320 -0.002 0.000 0.205 252 K C 0.884 177.516 176.600 0.053 0.000 1.049 252 K CA 2.082 58.397 56.287 0.047 0.000 0.936 252 K CB 0.058 32.584 32.500 0.043 0.000 0.722 252 K HN 0.650 nan 8.250 nan 0.000 0.446 253 D N -0.141 120.301 120.400 0.070 0.000 2.355 253 D HA -0.086 4.553 4.640 -0.002 0.000 0.218 253 D C -0.192 176.168 176.300 0.099 0.000 1.004 253 D CA 0.112 54.156 54.000 0.072 0.000 0.880 253 D CB -0.174 40.666 40.800 0.067 0.000 0.911 253 D HN 0.079 nan 8.370 nan 0.000 0.528 254 D N 1.439 121.915 120.400 0.127 0.000 2.443 254 D HA 0.013 4.652 4.640 -0.002 0.000 0.239 254 D C 0.776 177.153 176.300 0.128 0.000 1.136 254 D CA 0.716 54.833 54.000 0.195 0.000 0.879 254 D CB 1.423 42.327 40.800 0.174 0.000 1.195 254 D HN 0.179 nan 8.370 nan 0.000 0.443 255 T N -0.098 114.579 114.554 0.204 0.000 3.308 255 T HA 0.417 4.765 4.350 -0.002 0.000 0.270 255 T C 0.421 175.101 174.700 -0.033 0.000 0.992 255 T CA -0.522 61.644 62.100 0.110 0.000 0.931 255 T CB -0.204 68.761 68.868 0.162 0.000 1.142 255 T HN 0.305 nan 8.240 nan 0.000 0.525 256 I N 1.151 121.576 120.570 -0.242 0.000 2.730 256 I HA 0.560 4.729 4.170 -0.002 0.000 0.298 256 I C -2.754 173.203 176.117 -0.267 0.000 1.089 256 I CA -2.989 58.056 61.300 -0.424 0.000 1.041 256 I CB 2.575 39.989 38.000 -0.976 0.000 1.235 256 I HN -0.041 nan 8.210 nan 0.000 0.423 257 P HA 0.200 nan 4.420 nan 0.000 0.271 257 P C -0.042 177.154 177.300 -0.172 0.000 1.218 257 P CA -0.163 62.843 63.100 -0.157 0.000 0.780 257 P CB 0.999 32.619 31.700 -0.134 0.000 0.901 258 A N 3.128 125.866 122.820 -0.137 0.000 1.930 258 A HA -0.029 4.290 4.320 -0.002 0.000 0.217 258 A C 0.915 178.421 177.584 -0.130 0.000 1.175 258 A CA 1.252 53.206 52.037 -0.139 0.000 0.627 258 A CB -0.676 18.262 19.000 -0.103 0.000 0.815 258 A HN 0.541 nan 8.150 nan 0.000 0.443 259 I N 0.604 121.109 120.570 -0.108 0.000 2.410 259 I HA 0.345 4.514 4.170 -0.002 0.000 0.286 259 I C -1.162 174.899 176.117 -0.094 0.000 1.009 259 I CA -0.324 60.921 61.300 -0.092 0.000 1.111 259 I CB 1.676 39.633 38.000 -0.072 0.000 1.262 259 I HN 0.076 nan 8.210 nan 0.000 0.443 260 I N 4.970 125.488 120.570 -0.086 0.000 2.336 260 I HA 0.296 4.465 4.170 -0.002 0.000 0.292 260 I C 0.234 176.315 176.117 -0.060 0.000 0.991 260 I CA -0.122 61.120 61.300 -0.097 0.000 1.227 260 I CB 1.738 39.691 38.000 -0.078 0.000 1.366 260 I HN 0.483 nan 8.210 nan 0.000 0.466 261 S N 3.926 119.552 115.700 -0.123 0.000 2.513 261 S HA 0.454 4.923 4.470 -0.002 0.000 0.299 261 S C -0.134 174.352 174.600 -0.190 0.000 1.087 261 S CA -0.525 57.636 58.200 -0.065 0.000 1.012 261 S CB 0.693 63.862 63.200 -0.051 0.000 1.044 261 S HN 0.625 nan 8.310 nan 0.000 0.485 262 H N 1.421 120.476 119.070 -0.026 0.000 2.592 262 H HA 0.424 4.978 4.556 -0.002 0.000 0.279 262 H C -0.667 174.651 175.328 -0.016 0.000 1.089 262 H CA -0.312 55.724 56.048 -0.020 0.000 1.150 262 H CB 0.257 30.011 29.762 -0.015 0.000 1.575 262 H HN 0.436 nan 8.280 nan 0.000 0.547 263 D N 0.555 120.988 120.400 0.054 0.000 2.294 263 D HA 0.144 4.782 4.640 -0.002 0.000 0.250 263 D C 0.552 176.853 176.300 0.002 0.000 1.058 263 D CA -0.332 53.685 54.000 0.029 0.000 0.950 263 D CB 1.218 42.029 40.800 0.019 0.000 1.158 263 D HN 0.090 nan 8.370 nan 0.000 0.453 264 E N 0.000 120.201 120.200 0.002 0.000 2.725 264 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 264 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 264 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440