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 2xn5_1_A DATA FIRST_RESID 15 DATA SEQUENCE PNATLYKMSS INADFAFNLY RRFTVETPDK NIFFSPVSIS AALVMLSFGA DATA SEQUENCE CCSTQTEIVE TLGFNLTDTP MVEIQHGFQH LICSLNFPKK ELELQIGNAL DATA SEQUENCE FIGKHLKPLA KFLNDVKTLY ETEVFSTDFS NISAAKQEIN SHVEMQTKGK DATA SEQUENCE VVGLIQDLKP NTIMVLVNYI HFKAQWANPF DPSKTEDSSS FLIDKTTTVQ DATA SEQUENCE VPMMHQMEQY YHLVDMELNC TVLQMDYSKN ALALFVLPKE GQMESVEAAM DATA SEQUENCE SSKTLKKWNR LLQKGWVDLF VPKFSISATY DLGATLLKMG IQHAYSENAD DATA SEQUENCE FSGLTEDNGL KLSNAAHKAV LHIGEKGTEA AGAMFLEAIP RS 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 15 P HA 0.000 nan 4.420 nan 0.000 0.216 15 P C 0.000 177.306 177.300 0.010 0.000 1.155 15 P CA 0.000 63.114 63.100 0.023 0.000 0.800 15 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 16 N N -0.428 118.205 118.700 -0.111 0.000 2.354 16 N HA 0.008 4.777 4.740 0.049 0.000 0.179 16 N C 1.508 176.698 175.510 -0.533 0.000 1.021 16 N CA 1.306 54.097 53.050 -0.431 0.000 0.887 16 N CB -0.357 37.874 38.487 -0.427 0.000 0.974 16 N HN 0.537 nan 8.380 nan 0.000 0.437 17 A N 0.562 123.273 122.820 -0.181 0.000 1.877 17 A HA -0.134 4.215 4.320 0.049 0.000 0.216 17 A C 2.352 179.911 177.584 -0.041 0.000 1.186 17 A CA 2.002 54.014 52.037 -0.041 0.000 0.620 17 A CB -1.128 17.885 19.000 0.021 0.000 0.822 17 A HN 0.262 nan 8.150 nan 0.000 0.443 18 T N 0.033 114.559 114.554 -0.046 0.000 2.746 18 T HA -0.132 4.247 4.350 0.049 0.000 0.267 18 T C 1.842 176.503 174.700 -0.065 0.000 1.039 18 T CA 1.492 63.587 62.100 -0.009 0.000 1.142 18 T CB -0.389 68.498 68.868 0.032 0.000 0.866 18 T HN 0.320 nan 8.240 nan 0.000 0.444 19 L N 0.519 121.618 121.223 -0.208 0.000 1.989 19 L HA -0.112 4.257 4.340 0.049 0.000 0.211 19 L C 2.072 178.835 176.870 -0.179 0.000 1.071 19 L CA 1.866 56.509 54.840 -0.327 0.000 0.749 19 L CB -0.943 40.733 42.059 -0.638 0.000 0.890 19 L HN 0.257 nan 8.230 nan 0.000 0.431 20 Y N -0.246 120.012 120.300 -0.071 0.000 2.274 20 Y HA -0.193 4.386 4.550 0.048 0.000 0.290 20 Y C 2.589 178.475 175.900 -0.024 0.000 1.145 20 Y CA 1.288 59.358 58.100 -0.049 0.000 1.203 20 Y CB -0.997 37.444 38.460 -0.032 0.000 0.984 20 Y HN 0.233 nan 8.280 nan 0.000 0.533 21 K N 0.172 120.651 120.400 0.132 0.000 2.026 21 K HA -0.134 4.215 4.320 0.049 0.000 0.208 21 K C 1.867 178.546 176.600 0.132 0.000 1.048 21 K CA 1.407 57.765 56.287 0.117 0.000 0.929 21 K CB -0.380 32.194 32.500 0.123 0.000 0.713 21 K HN 0.044 nan 8.250 nan 0.000 0.439 22 M N 0.381 120.051 119.600 0.116 0.000 2.080 22 M HA -0.127 4.382 4.480 0.049 0.000 0.260 22 M C 2.213 178.525 176.300 0.021 0.000 1.068 22 M CA 1.702 57.077 55.300 0.125 0.000 1.109 22 M CB -1.211 31.284 32.600 -0.174 0.000 1.342 22 M HN 0.071 nan 8.290 nan 0.000 0.405 23 S N 0.174 115.865 115.700 -0.015 0.000 2.406 23 S HA -0.043 4.456 4.470 0.049 0.000 0.228 23 S C 2.188 176.786 174.600 -0.003 0.000 1.020 23 S CA 1.137 59.324 58.200 -0.022 0.000 0.965 23 S CB -0.077 63.126 63.200 0.004 0.000 0.798 23 S HN 0.436 nan 8.310 nan 0.000 0.488 24 S N 1.504 117.214 115.700 0.016 0.000 2.368 24 S HA 0.044 4.543 4.470 0.049 0.000 0.224 24 S C 1.787 176.371 174.600 -0.027 0.000 1.029 24 S CA 0.687 58.890 58.200 0.004 0.000 0.988 24 S CB -0.241 62.967 63.200 0.013 0.000 0.838 24 S HN 0.323 nan 8.310 nan 0.000 0.462 25 I N 2.731 123.255 120.570 -0.077 0.000 2.226 25 I HA -0.128 4.072 4.170 0.049 0.000 0.245 25 I C 1.853 177.872 176.117 -0.163 0.000 1.100 25 I CA 1.220 62.382 61.300 -0.229 0.000 1.374 25 I CB -1.571 36.058 38.000 -0.619 0.000 1.057 25 I HN 0.247 nan 8.210 nan 0.000 0.413 26 N N 1.278 119.935 118.700 -0.072 0.000 2.223 26 N HA -0.113 4.656 4.740 0.049 0.000 0.185 26 N C 1.879 177.420 175.510 0.053 0.000 1.016 26 N CA 1.554 54.629 53.050 0.041 0.000 0.863 26 N CB -0.245 38.275 38.487 0.056 0.000 0.983 26 N HN 0.379 nan 8.380 nan 0.000 0.429 27 A N 0.773 123.589 122.820 -0.008 0.000 1.929 27 A HA -0.080 4.270 4.320 0.049 0.000 0.216 27 A C 1.769 179.353 177.584 -0.001 0.000 1.176 27 A CA 1.237 53.233 52.037 -0.068 0.000 0.628 27 A CB -0.233 18.762 19.000 -0.008 0.000 0.816 27 A HN 0.083 nan 8.150 nan 0.000 0.444 28 D N -1.080 119.370 120.400 0.083 0.000 2.178 28 D HA -0.106 4.563 4.640 0.049 0.000 0.202 28 D C 1.568 177.928 176.300 0.100 0.000 0.974 28 D CA 0.994 55.073 54.000 0.131 0.000 0.841 28 D CB -0.315 40.520 40.800 0.058 0.000 0.953 28 D HN 0.473 nan 8.370 nan 0.000 0.478 29 F N 1.938 121.852 119.950 -0.059 0.000 2.102 29 F HA -0.149 4.407 4.527 0.048 0.000 0.298 29 F C 2.225 177.995 175.800 -0.051 0.000 1.105 29 F CA 1.514 59.478 58.000 -0.060 0.000 1.239 29 F CB -0.242 38.720 39.000 -0.063 0.000 0.991 29 F HN -0.074 nan 8.300 nan 0.000 0.474 30 A N 0.183 122.977 122.820 -0.044 0.000 1.892 30 A HA -0.216 4.134 4.320 0.049 0.000 0.218 30 A C 2.053 179.517 177.584 -0.200 0.000 1.188 30 A CA 2.065 54.000 52.037 -0.170 0.000 0.631 30 A CB -1.533 17.242 19.000 -0.375 0.000 0.822 30 A HN 0.439 nan 8.150 nan 0.000 0.447 31 F N 0.385 120.316 119.950 -0.031 0.000 2.259 31 F HA -0.058 4.497 4.527 0.047 0.000 0.298 31 F C 2.276 178.057 175.800 -0.032 0.000 1.088 31 F CA 1.057 59.046 58.000 -0.018 0.000 1.358 31 F CB -0.507 38.449 39.000 -0.075 0.000 1.040 31 F HN 0.197 nan 8.300 nan 0.000 0.505 32 N N 0.279 118.985 118.700 0.010 0.000 2.142 32 N HA -0.129 4.640 4.740 0.049 0.000 0.186 32 N C 1.977 177.305 175.510 -0.304 0.000 1.023 32 N CA 0.865 53.845 53.050 -0.116 0.000 0.852 32 N CB -0.625 37.779 38.487 -0.139 0.000 0.998 32 N HN 0.210 nan 8.380 nan 0.000 0.424 33 L N 0.329 121.217 121.223 -0.559 0.000 2.056 33 L HA -0.093 4.277 4.340 0.049 0.000 0.207 33 L C 2.159 178.427 176.870 -1.003 0.000 1.078 33 L CA 1.355 55.647 54.840 -0.914 0.000 0.749 33 L CB -1.020 40.320 42.059 -1.198 0.000 0.901 33 L HN 0.143 nan 8.230 nan 0.000 0.433 34 Y N 0.456 120.450 120.300 -0.509 0.000 2.114 34 Y HA -0.328 4.253 4.550 0.051 0.000 0.282 34 Y C 2.678 178.522 175.900 -0.094 0.000 1.165 34 Y CA 2.159 60.191 58.100 -0.113 0.000 1.148 34 Y CB -0.157 38.446 38.460 0.239 0.000 0.972 34 Y HN 0.137 nan 8.280 nan 0.000 0.504 35 R N -0.251 120.264 120.500 0.025 0.000 2.115 35 R HA -0.112 4.258 4.340 0.049 0.000 0.230 35 R C 2.413 178.634 176.300 -0.133 0.000 1.111 35 R CA 1.382 57.480 56.100 -0.003 0.000 0.976 35 R CB -0.216 30.123 30.300 0.066 0.000 0.870 35 R HN 0.391 nan 8.270 nan 0.000 0.445 36 R N -0.317 120.030 120.500 -0.255 0.000 2.081 36 R HA -0.096 4.274 4.340 0.049 0.000 0.235 36 R C 2.002 178.241 176.300 -0.101 0.000 1.131 36 R CA 1.280 57.248 56.100 -0.220 0.000 0.960 36 R CB -0.232 29.874 30.300 -0.322 0.000 0.856 36 R HN 0.134 nan 8.270 nan 0.000 0.436 37 F N 0.848 120.652 119.950 -0.243 0.000 2.171 37 F HA -0.179 4.377 4.527 0.048 0.000 0.300 37 F C 2.769 178.467 175.800 -0.170 0.000 1.090 37 F CA 1.615 59.486 58.000 -0.214 0.000 1.293 37 F CB -1.504 37.299 39.000 -0.328 0.000 1.013 37 F HN 0.131 nan 8.300 nan 0.000 0.486 38 T N -2.580 111.928 114.554 -0.076 0.000 2.929 38 T HA -0.074 4.305 4.350 0.049 0.000 0.271 38 T C 1.898 176.599 174.700 0.001 0.000 1.085 38 T CA 1.301 63.359 62.100 -0.070 0.000 1.125 38 T CB -0.913 67.894 68.868 -0.101 0.000 0.874 38 T HN 0.102 nan 8.240 nan 0.000 0.494 39 V N 1.230 121.149 119.914 0.008 0.000 2.426 39 V HA -0.005 4.145 4.120 0.049 0.000 0.242 39 V C 2.733 178.851 176.094 0.040 0.000 1.036 39 V CA 1.358 63.670 62.300 0.021 0.000 1.044 39 V CB -0.600 31.228 31.823 0.008 0.000 0.688 39 V HN 0.460 nan 8.190 nan 0.000 0.462 40 E N 0.903 121.145 120.200 0.069 0.000 2.058 40 E HA -0.168 4.212 4.350 0.049 0.000 0.194 40 E C 1.005 177.643 176.600 0.063 0.000 0.997 40 E CA 1.827 58.276 56.400 0.083 0.000 0.801 40 E CB -0.126 29.665 29.700 0.151 0.000 0.746 40 E HN 0.706 nan 8.360 nan 0.000 0.450 41 T N -0.057 114.539 114.554 0.070 0.000 3.327 41 T HA 0.290 4.670 4.350 0.049 0.000 0.373 41 T C -2.720 172.008 174.700 0.047 0.000 1.589 41 T CA -1.963 60.165 62.100 0.047 0.000 1.497 41 T CB 1.253 70.143 68.868 0.037 0.000 1.032 41 T HN -0.150 nan 8.240 nan 0.000 0.640 42 P HA 0.289 nan 4.420 nan 0.000 0.275 42 P C -0.196 177.133 177.300 0.047 0.000 1.227 42 P CA 0.211 63.335 63.100 0.040 0.000 0.781 42 P CB 0.463 32.184 31.700 0.034 0.000 0.906 43 D N -0.375 120.060 120.400 0.059 0.000 2.708 43 D HA -0.142 4.528 4.640 0.049 0.000 0.236 43 D C -0.032 176.310 176.300 0.070 0.000 1.146 43 D CA 1.433 55.474 54.000 0.068 0.000 0.662 43 D CB -0.642 40.191 40.800 0.056 0.000 1.059 43 D HN 0.401 nan 8.370 nan 0.000 0.428 44 K N 0.074 120.520 120.400 0.077 0.000 2.443 44 K HA 0.346 4.696 4.320 0.049 0.000 0.251 44 K C 0.215 176.882 176.600 0.112 0.000 0.972 44 K CA -0.909 55.424 56.287 0.076 0.000 0.833 44 K CB 1.026 33.557 32.500 0.052 0.000 1.317 44 K HN -0.144 nan 8.250 nan 0.000 0.441 45 N N 1.267 120.034 118.700 0.113 0.000 2.356 45 N HA 0.044 4.813 4.740 0.049 0.000 0.252 45 N C -0.199 175.444 175.510 0.222 0.000 1.241 45 N CA 0.528 53.676 53.050 0.164 0.000 0.861 45 N CB 0.183 38.752 38.487 0.136 0.000 1.075 45 N HN 0.367 nan 8.380 nan 0.000 0.461 46 I N 1.887 122.657 120.570 0.333 0.000 2.509 46 I HA 0.440 4.640 4.170 0.049 0.000 0.293 46 I C -0.918 175.578 176.117 0.632 0.000 1.020 46 I CA -0.762 60.815 61.300 0.462 0.000 1.088 46 I CB 1.386 39.644 38.000 0.430 0.000 1.267 46 I HN 0.287 nan 8.210 nan 0.000 0.430 47 F N 8.404 128.669 119.950 0.525 0.000 2.651 47 F HA 0.567 5.122 4.527 0.047 0.000 0.329 47 F C -1.549 174.637 175.800 0.645 0.000 1.186 47 F CA -0.781 57.498 58.000 0.465 0.000 1.046 47 F CB 1.274 40.454 39.000 0.300 0.000 1.296 47 F HN 0.315 nan 8.300 nan 0.000 0.497 48 F N 2.006 121.763 119.950 -0.321 0.000 2.685 48 F HA 0.716 5.275 4.527 0.053 0.000 0.315 48 F C -1.269 174.396 175.800 -0.224 0.000 1.126 48 F CA -1.557 56.416 58.000 -0.043 0.000 0.950 48 F CB 1.237 40.318 39.000 0.135 0.000 1.360 48 F HN 0.246 nan 8.300 nan 0.000 0.469 49 S N 2.303 118.133 115.700 0.217 0.000 2.434 49 S HA 0.464 4.963 4.470 0.049 0.000 0.318 49 S C -1.933 172.676 174.600 0.015 0.000 1.062 49 S CA -1.597 56.589 58.200 -0.024 0.000 1.116 49 S CB 0.554 63.849 63.200 0.158 0.000 0.977 49 S HN 0.497 nan 8.310 nan 0.000 0.480 50 P HA -0.111 nan 4.420 nan 0.000 0.215 50 P C 1.625 179.002 177.300 0.128 0.000 1.153 50 P CA 0.624 63.790 63.100 0.110 0.000 0.853 50 P CB -0.009 31.665 31.700 -0.042 0.000 0.788 51 V N -0.275 119.668 119.914 0.047 0.000 2.407 51 V HA -0.230 3.920 4.120 0.049 0.000 0.248 51 V C 2.590 178.753 176.094 0.115 0.000 1.055 51 V CA 2.584 64.934 62.300 0.084 0.000 1.049 51 V CB -1.239 30.600 31.823 0.027 0.000 0.662 51 V HN 0.165 nan 8.190 nan 0.000 0.455 52 S N -0.484 115.281 115.700 0.108 0.000 2.359 52 S HA -0.168 4.331 4.470 0.049 0.000 0.224 52 S C 1.828 176.503 174.600 0.125 0.000 1.035 52 S CA 2.139 60.424 58.200 0.141 0.000 1.018 52 S CB -0.446 62.906 63.200 0.254 0.000 0.876 52 S HN 0.631 nan 8.310 nan 0.000 0.448 53 I N 0.895 121.515 120.570 0.083 0.000 2.202 53 I HA -0.122 4.077 4.170 0.049 0.000 0.242 53 I C 2.636 178.783 176.117 0.051 0.000 1.091 53 I CA 1.184 62.528 61.300 0.075 0.000 1.368 53 I CB -0.492 37.567 38.000 0.099 0.000 1.058 53 I HN 0.276 nan 8.210 nan 0.000 0.410 54 S N 0.795 116.528 115.700 0.055 0.000 2.368 54 S HA -0.155 4.345 4.470 0.049 0.000 0.225 54 S C 2.235 176.813 174.600 -0.036 0.000 1.030 54 S CA 1.378 59.549 58.200 -0.048 0.000 0.999 54 S CB -0.350 62.922 63.200 0.120 0.000 0.844 54 S HN 0.541 nan 8.310 nan 0.000 0.459 55 A N 1.458 124.356 122.820 0.129 0.000 1.930 55 A HA 0.196 4.545 4.320 0.049 0.000 0.217 55 A C 2.335 179.968 177.584 0.081 0.000 1.175 55 A CA 1.547 53.686 52.037 0.169 0.000 0.627 55 A CB -0.994 18.125 19.000 0.197 0.000 0.815 55 A HN 0.498 nan 8.150 nan 0.000 0.443 56 A N -0.158 122.694 122.820 0.052 0.000 1.877 56 A HA -0.054 4.296 4.320 0.049 0.000 0.216 56 A C 2.153 179.686 177.584 -0.085 0.000 1.186 56 A CA 1.550 53.608 52.037 0.034 0.000 0.620 56 A CB -0.602 18.444 19.000 0.078 0.000 0.822 56 A HN 0.460 nan 8.150 nan 0.000 0.443 57 L N -0.601 120.541 121.223 -0.136 0.000 2.156 57 L HA -0.114 4.256 4.340 0.049 0.000 0.208 57 L C 2.469 179.133 176.870 -0.343 0.000 1.095 57 L CA 0.644 55.366 54.840 -0.195 0.000 0.770 57 L CB -0.375 41.580 42.059 -0.174 0.000 0.914 57 L HN 0.238 nan 8.230 nan 0.000 0.439 58 V N -0.251 119.352 119.914 -0.518 0.000 2.343 58 V HA -0.354 3.796 4.120 0.049 0.000 0.247 58 V C 2.433 177.810 176.094 -1.195 0.000 1.051 58 V CA 2.046 63.840 62.300 -0.843 0.000 1.036 58 V CB -0.373 30.709 31.823 -1.235 0.000 0.654 58 V HN 0.471 nan 8.190 nan 0.000 0.451 59 M N -0.508 118.492 119.600 -1.000 0.000 2.108 59 M HA -0.211 4.298 4.480 0.049 0.000 0.261 59 M C 2.119 178.149 176.300 -0.450 0.000 1.066 59 M CA 2.052 56.749 55.300 -1.005 0.000 1.107 59 M CB -0.205 32.230 32.600 -0.275 0.000 1.356 59 M HN 0.369 nan 8.290 nan 0.000 0.406 60 L N 0.308 121.378 121.223 -0.254 0.000 2.083 60 L HA -0.167 4.203 4.340 0.049 0.000 0.209 60 L C 2.612 179.477 176.870 -0.009 0.000 1.083 60 L CA 2.338 57.123 54.840 -0.092 0.000 0.752 60 L CB -0.754 41.240 42.059 -0.107 0.000 0.899 60 L HN 0.579 nan 8.230 nan 0.000 0.433 61 S N -1.263 114.343 115.700 -0.157 0.000 2.447 61 S HA -0.173 4.327 4.470 0.049 0.000 0.233 61 S C 1.940 176.571 174.600 0.051 0.000 1.006 61 S CA 0.767 58.917 58.200 -0.083 0.000 0.957 61 S CB -0.959 62.125 63.200 -0.192 0.000 0.773 61 S HN 0.371 nan 8.310 nan 0.000 0.507 62 F N 2.659 122.606 119.950 -0.005 0.000 2.202 62 F HA 0.128 4.685 4.527 0.048 0.000 0.301 62 F C 2.528 178.421 175.800 0.154 0.000 1.082 62 F CA 0.436 58.468 58.000 0.053 0.000 1.313 62 F CB -1.342 37.694 39.000 0.061 0.000 1.024 62 F HN 0.459 nan 8.300 nan 0.000 0.495 63 G N -1.346 107.646 108.800 0.321 0.000 3.088 63 G HA2 0.405 4.395 3.960 0.049 0.000 0.217 63 G HA3 0.405 4.395 3.960 0.049 0.000 0.217 63 G C 0.503 175.468 174.900 0.109 0.000 1.159 63 G CA 0.479 45.602 45.100 0.040 0.000 0.760 63 G HN 0.436 nan 8.290 nan 0.000 0.550 64 A N -0.794 122.090 122.820 0.106 0.000 2.264 64 A HA 0.715 5.064 4.320 0.049 0.000 0.304 64 A C -0.344 177.154 177.584 -0.142 0.000 1.100 64 A CA -0.348 51.604 52.037 -0.141 0.000 0.839 64 A CB 1.003 19.847 19.000 -0.260 0.000 1.121 64 A HN 0.281 nan 8.150 nan 0.000 0.496 65 C N -1.222 117.943 119.300 -0.225 0.000 2.971 65 C HA 0.678 5.168 4.460 0.049 0.000 0.310 65 C C 0.978 175.857 174.990 -0.184 0.000 1.285 65 C CA -0.172 58.752 59.018 -0.158 0.000 1.593 65 C CB 0.270 27.936 27.740 -0.122 0.000 2.076 65 C HN 1.307 nan 8.230 nan 0.000 0.472 66 C N 0.892 120.107 119.300 -0.141 0.000 0.168 66 C HA -0.248 4.242 4.460 0.049 0.000 0.017 66 C C 2.612 177.498 174.990 -0.175 0.000 0.171 66 C CA 1.494 60.424 59.018 -0.146 0.000 0.499 66 C CB -2.087 25.562 27.740 -0.151 0.000 3.212 66 C HN 1.239 nan 8.230 nan 0.000 1.118 67 S N 0.469 116.033 115.700 -0.227 0.000 2.423 67 S HA -0.136 4.364 4.470 0.049 0.000 0.231 67 S C 1.170 175.632 174.600 -0.230 0.000 1.014 67 S CA 2.340 60.392 58.200 -0.248 0.000 0.965 67 S CB -0.744 62.227 63.200 -0.382 0.000 0.785 67 S HN 0.850 nan 8.310 nan 0.000 0.495 68 T N 2.027 116.415 114.554 -0.276 0.000 2.746 68 T HA -0.137 4.242 4.350 0.049 0.000 0.267 68 T C 1.916 176.478 174.700 -0.230 0.000 1.039 68 T CA 1.678 63.615 62.100 -0.272 0.000 1.142 68 T CB -0.397 68.168 68.868 -0.505 0.000 0.866 68 T HN 0.592 nan 8.240 nan 0.000 0.444 69 Q N 0.422 120.091 119.800 -0.218 0.000 2.049 69 Q HA -0.136 4.233 4.340 0.049 0.000 0.198 69 Q C 2.615 178.555 176.000 -0.099 0.000 0.971 69 Q CA 1.850 57.565 55.803 -0.147 0.000 0.833 69 Q CB -0.219 28.446 28.738 -0.122 0.000 0.896 69 Q HN 0.705 nan 8.270 nan 0.000 0.434 70 T N -1.916 112.584 114.554 -0.091 0.000 2.788 70 T HA -0.142 4.237 4.350 0.049 0.000 0.268 70 T C 1.459 176.143 174.700 -0.027 0.000 1.044 70 T CA 1.439 63.507 62.100 -0.053 0.000 1.139 70 T CB -0.284 68.554 68.868 -0.051 0.000 0.867 70 T HN 0.344 nan 8.240 nan 0.000 0.454 71 E N 0.750 120.932 120.200 -0.031 0.000 2.110 71 E HA -0.022 4.358 4.350 0.049 0.000 0.193 71 E C 2.148 178.754 176.600 0.010 0.000 0.988 71 E CA 1.211 57.615 56.400 0.008 0.000 0.804 71 E CB -0.330 29.392 29.700 0.036 0.000 0.745 71 E HN 0.589 nan 8.360 nan 0.000 0.458 72 I N 0.624 121.181 120.570 -0.023 0.000 2.202 72 I HA -0.226 3.973 4.170 0.049 0.000 0.242 72 I C 2.579 178.677 176.117 -0.033 0.000 1.091 72 I CA 0.984 62.262 61.300 -0.036 0.000 1.368 72 I CB -0.329 37.629 38.000 -0.070 0.000 1.058 72 I HN 0.096 nan 8.210 nan 0.000 0.410 73 V N -1.834 118.066 119.914 -0.023 0.000 2.591 73 V HA -0.124 4.025 4.120 0.049 0.000 0.249 73 V C 1.995 178.191 176.094 0.169 0.000 1.053 73 V CA 1.298 63.629 62.300 0.051 0.000 1.068 73 V CB -0.765 31.042 31.823 -0.026 0.000 0.689 73 V HN 0.384 nan 8.190 nan 0.000 0.462 74 E N 0.831 121.089 120.200 0.096 0.000 2.106 74 E HA -0.127 4.253 4.350 0.049 0.000 0.192 74 E C 2.304 178.954 176.600 0.082 0.000 0.984 74 E CA 1.768 58.225 56.400 0.096 0.000 0.806 74 E CB -0.320 29.417 29.700 0.062 0.000 0.750 74 E HN 0.659 nan 8.360 nan 0.000 0.458 75 T N 1.410 116.008 114.554 0.073 0.000 2.833 75 T HA -0.080 4.300 4.350 0.049 0.000 0.269 75 T C 1.749 176.520 174.700 0.118 0.000 1.054 75 T CA 0.697 62.858 62.100 0.101 0.000 1.135 75 T CB -0.055 68.873 68.868 0.099 0.000 0.869 75 T HN 0.103 nan 8.240 nan 0.000 0.466 76 L N 0.157 121.365 121.223 -0.024 0.000 2.551 76 L HA 0.179 4.549 4.340 0.049 0.000 0.228 76 L C 2.036 178.803 176.870 -0.172 0.000 1.153 76 L CA 0.668 55.334 54.840 -0.290 0.000 0.851 76 L CB -0.302 41.640 42.059 -0.194 0.000 0.959 76 L HN 0.532 nan 8.230 nan 0.000 0.451 77 G N -1.211 107.551 108.800 -0.063 0.000 2.192 77 G HA2 -0.232 3.758 3.960 0.049 0.000 0.193 77 G HA3 -0.232 3.758 3.960 0.049 0.000 0.193 77 G C 0.086 174.835 174.900 -0.252 0.000 0.999 77 G CA -0.693 44.312 45.100 -0.159 0.000 0.659 77 G HN 0.102 nan 8.290 nan 0.000 0.503 78 F N 1.491 121.463 119.950 0.037 0.000 2.399 78 F HA 0.551 5.107 4.527 0.048 0.000 0.342 78 F C 0.706 176.522 175.800 0.026 0.000 1.106 78 F CA -0.868 57.154 58.000 0.038 0.000 1.196 78 F CB 0.929 39.953 39.000 0.039 0.000 1.163 78 F HN 0.021 nan 8.300 nan 0.000 0.547 79 N N 3.448 122.271 118.700 0.204 0.000 2.444 79 N HA 0.201 4.970 4.740 0.049 0.000 0.262 79 N C 0.405 175.987 175.510 0.120 0.000 0.974 79 N CA -0.191 52.932 53.050 0.122 0.000 0.933 79 N CB 1.094 39.628 38.487 0.077 0.000 1.137 79 N HN 0.688 nan 8.380 nan 0.000 0.498 80 L N 2.236 123.509 121.223 0.084 0.000 2.362 80 L HA -0.070 4.299 4.340 0.049 0.000 0.219 80 L C 1.844 178.735 176.870 0.035 0.000 1.134 80 L CA 0.877 55.748 54.840 0.051 0.000 0.807 80 L CB -0.135 41.938 42.059 0.023 0.000 0.927 80 L HN 0.520 nan 8.230 nan 0.000 0.447 81 T N -1.291 113.286 114.554 0.037 0.000 2.770 81 T HA -0.125 4.255 4.350 0.049 0.000 0.263 81 T C 1.387 176.109 174.700 0.036 0.000 1.039 81 T CA 1.210 63.327 62.100 0.029 0.000 1.142 81 T CB -0.108 68.775 68.868 0.024 0.000 0.868 81 T HN 0.293 nan 8.240 nan 0.000 0.435 82 D N 1.689 122.121 120.400 0.053 0.000 2.097 82 D HA -0.025 4.644 4.640 0.049 0.000 0.197 82 D C 1.241 177.584 176.300 0.071 0.000 0.984 82 D CA 1.217 55.254 54.000 0.062 0.000 0.826 82 D CB -0.225 40.620 40.800 0.075 0.000 0.973 82 D HN 0.501 nan 8.370 nan 0.000 0.460 83 T N -0.702 113.906 114.554 0.090 0.000 3.009 83 T HA 0.490 4.870 4.350 0.049 0.000 0.346 83 T C -2.966 171.751 174.700 0.028 0.000 1.092 83 T CA -2.061 60.086 62.100 0.077 0.000 1.080 83 T CB 2.210 71.166 68.868 0.147 0.000 1.037 83 T HN -0.288 nan 8.240 nan 0.000 0.487 84 P HA 0.101 nan 4.420 nan 0.000 0.269 84 P C 1.225 178.485 177.300 -0.068 0.000 1.217 84 P CA -0.596 62.487 63.100 -0.028 0.000 0.783 84 P CB 0.502 32.183 31.700 -0.031 0.000 0.898 85 M N 3.380 122.935 119.600 -0.075 0.000 2.089 85 M HA -0.190 4.320 4.480 0.049 0.000 0.257 85 M C 1.481 177.699 176.300 -0.136 0.000 1.071 85 M CA 2.096 57.336 55.300 -0.099 0.000 1.096 85 M CB -1.408 31.144 32.600 -0.079 0.000 1.330 85 M HN 0.216 nan 8.290 nan 0.000 0.403 86 V N -2.354 117.460 119.914 -0.167 0.000 2.515 86 V HA -0.185 3.965 4.120 0.049 0.000 0.250 86 V C 2.074 177.930 176.094 -0.397 0.000 1.058 86 V CA 2.167 64.284 62.300 -0.306 0.000 1.064 86 V CB -1.419 30.227 31.823 -0.294 0.000 0.675 86 V HN 0.679 nan 8.190 nan 0.000 0.461 87 E N 0.666 120.750 120.200 -0.194 0.000 2.072 87 E HA -0.152 4.228 4.350 0.049 0.000 0.191 87 E C 2.149 178.722 176.600 -0.045 0.000 0.985 87 E CA 1.744 58.095 56.400 -0.082 0.000 0.801 87 E CB -0.223 29.467 29.700 -0.016 0.000 0.750 87 E HN 0.710 nan 8.360 nan 0.000 0.452 88 I N 0.957 121.463 120.570 -0.106 0.000 2.163 88 I HA -0.333 3.866 4.170 0.049 0.000 0.243 88 I C 2.628 178.786 176.117 0.069 0.000 1.085 88 I CA 1.401 62.618 61.300 -0.138 0.000 1.347 88 I CB -0.359 37.410 38.000 -0.384 0.000 1.044 88 I HN 0.213 nan 8.210 nan 0.000 0.408 89 Q N -0.125 119.683 119.800 0.014 0.000 2.061 89 Q HA -0.240 4.129 4.340 0.049 0.000 0.204 89 Q C 2.173 178.281 176.000 0.182 0.000 0.984 89 Q CA 1.843 57.716 55.803 0.117 0.000 0.846 89 Q CB -0.326 28.346 28.738 -0.109 0.000 0.902 89 Q HN 0.656 nan 8.270 nan 0.000 0.421 90 H N -0.980 118.124 119.070 0.057 0.000 2.353 90 H HA -0.088 4.498 4.556 0.049 0.000 0.300 90 H C 2.208 177.613 175.328 0.129 0.000 1.090 90 H CA 0.433 56.516 56.048 0.059 0.000 1.327 90 H CB -0.095 29.676 29.762 0.015 0.000 1.383 90 H HN 0.390 nan 8.280 nan 0.000 0.508 91 G N 0.204 109.151 108.800 0.245 0.000 2.421 91 G HA2 -0.252 3.738 3.960 0.049 0.000 0.216 91 G HA3 -0.252 3.738 3.960 0.049 0.000 0.216 91 G C 1.296 176.266 174.900 0.117 0.000 1.171 91 G CA 0.639 45.824 45.100 0.142 0.000 0.775 91 G HN 0.267 nan 8.290 nan 0.000 0.543 92 F N 0.868 120.919 119.950 0.168 0.000 2.186 92 F HA 0.003 4.560 4.527 0.051 0.000 0.299 92 F C 3.119 179.125 175.800 0.344 0.000 1.090 92 F CA 1.461 59.611 58.000 0.250 0.000 1.307 92 F CB -0.093 39.089 39.000 0.303 0.000 1.019 92 F HN 0.151 nan 8.300 nan 0.000 0.489 93 Q N -1.159 118.962 119.800 0.535 0.000 2.084 93 Q HA -0.263 4.107 4.340 0.049 0.000 0.202 93 Q C 2.064 178.220 176.000 0.259 0.000 0.978 93 Q CA 1.847 57.897 55.803 0.412 0.000 0.844 93 Q CB -0.475 28.442 28.738 0.299 0.000 0.898 93 Q HN 0.591 nan 8.270 nan 0.000 0.426 94 H N -0.022 119.103 119.070 0.091 0.000 2.321 94 H HA -0.154 4.431 4.556 0.049 0.000 0.300 94 H C 2.170 177.489 175.328 -0.015 0.000 1.087 94 H CA 0.986 57.037 56.048 0.005 0.000 1.319 94 H CB 0.155 29.898 29.762 -0.032 0.000 1.379 94 H HN 0.185 nan 8.280 nan 0.000 0.501 95 L N 1.011 122.252 121.223 0.031 0.000 2.012 95 L HA -0.210 4.159 4.340 0.049 0.000 0.210 95 L C 2.080 178.941 176.870 -0.015 0.000 1.073 95 L CA 1.439 56.223 54.840 -0.094 0.000 0.748 95 L CB -0.721 41.217 42.059 -0.203 0.000 0.891 95 L HN 0.378 nan 8.230 nan 0.000 0.431 96 I N -0.880 119.701 120.570 0.018 0.000 2.226 96 I HA -0.323 3.876 4.170 0.049 0.000 0.245 96 I C 2.877 179.003 176.117 0.013 0.000 1.100 96 I CA 1.501 62.778 61.300 -0.039 0.000 1.374 96 I CB -1.783 36.101 38.000 -0.193 0.000 1.057 96 I HN 0.531 nan 8.210 nan 0.000 0.413 97 C N 0.649 119.987 119.300 0.063 0.000 2.413 97 C HA -0.163 4.326 4.460 0.049 0.000 0.276 97 C C 3.292 178.357 174.990 0.125 0.000 1.236 97 C CA 1.691 60.766 59.018 0.093 0.000 1.735 97 C CB -0.842 26.953 27.740 0.092 0.000 2.031 97 C HN 0.499 nan 8.230 nan 0.000 0.474 98 S N 0.683 116.452 115.700 0.116 0.000 2.368 98 S HA -0.081 4.419 4.470 0.049 0.000 0.225 98 S C 1.674 176.347 174.600 0.122 0.000 1.030 98 S CA 1.648 59.906 58.200 0.097 0.000 0.999 98 S CB -0.399 62.815 63.200 0.023 0.000 0.844 98 S HN 0.662 nan 8.310 nan 0.000 0.459 99 L N 1.631 122.900 121.223 0.077 0.000 2.083 99 L HA -0.112 4.257 4.340 0.049 0.000 0.209 99 L C 1.837 178.772 176.870 0.108 0.000 1.083 99 L CA 0.898 55.785 54.840 0.078 0.000 0.752 99 L CB -0.534 41.547 42.059 0.037 0.000 0.899 99 L HN 0.275 nan 8.230 nan 0.000 0.433 100 N N -0.566 118.201 118.700 0.111 0.000 2.467 100 N HA -0.038 4.732 4.740 0.049 0.000 0.184 100 N C 0.324 175.921 175.510 0.146 0.000 1.106 100 N CA 0.147 53.263 53.050 0.110 0.000 0.892 100 N CB 0.004 38.540 38.487 0.082 0.000 0.969 100 N HN 0.065 nan 8.380 nan 0.000 0.454 101 F N 3.115 123.086 119.950 0.035 0.000 2.578 101 F HA 0.146 4.700 4.527 0.045 0.000 0.376 101 F C -1.837 173.983 175.800 0.034 0.000 1.085 101 F CA -2.245 55.775 58.000 0.034 0.000 1.260 101 F CB 0.459 39.482 39.000 0.038 0.000 1.095 101 F HN -0.073 nan 8.300 nan 0.000 0.573 102 P HA 0.052 nan 4.420 nan 0.000 0.267 102 P C -1.341 175.839 177.300 -0.200 0.000 1.209 102 P CA 0.185 63.089 63.100 -0.328 0.000 0.763 102 P CB 0.390 31.846 31.700 -0.407 0.000 0.816 103 K N 1.570 121.933 120.400 -0.062 0.000 2.324 103 K HA 0.505 4.855 4.320 0.049 0.000 0.253 103 K C 0.205 176.797 176.600 -0.015 0.000 0.932 103 K CA -0.949 55.340 56.287 0.002 0.000 0.799 103 K CB 0.926 33.458 32.500 0.053 0.000 1.154 103 K HN 0.234 nan 8.250 nan 0.000 0.425 104 K N 2.067 122.467 120.400 -0.000 0.000 2.436 104 K HA 0.020 4.369 4.320 0.049 0.000 0.282 104 K C 0.301 176.898 176.600 -0.005 0.000 1.044 104 K CA 0.453 56.737 56.287 -0.005 0.000 1.028 104 K CB -0.890 31.616 32.500 0.010 0.000 0.919 104 K HN 0.701 nan 8.250 nan 0.000 0.474 105 E N -1.420 118.767 120.200 -0.021 0.000 2.604 105 E HA -0.222 4.158 4.350 0.049 0.000 0.255 105 E C -0.196 176.367 176.600 -0.062 0.000 1.164 105 E CA 0.895 57.275 56.400 -0.033 0.000 0.737 105 E CB -1.395 28.297 29.700 -0.013 0.000 1.317 105 E HN 0.567 nan 8.360 nan 0.000 0.417 106 L N 0.263 121.444 121.223 -0.069 0.000 2.356 106 L HA 0.366 4.736 4.340 0.049 0.000 0.277 106 L C -0.404 176.389 176.870 -0.127 0.000 0.996 106 L CA -0.335 54.425 54.840 -0.133 0.000 0.822 106 L CB 1.719 43.738 42.059 -0.065 0.000 1.256 106 L HN -0.041 nan 8.230 nan 0.000 0.413 107 E N 4.600 124.675 120.200 -0.208 0.000 2.081 107 E HA 0.441 4.820 4.350 0.049 0.000 0.281 107 E C -1.583 174.947 176.600 -0.115 0.000 0.986 107 E CA -0.518 55.812 56.400 -0.116 0.000 0.796 107 E CB 1.388 31.045 29.700 -0.071 0.000 1.085 107 E HN 0.505 nan 8.360 nan 0.000 0.398 108 L N 3.890 125.126 121.223 0.021 0.000 2.491 108 L HA 0.300 4.670 4.340 0.049 0.000 0.267 108 L C -1.730 175.218 176.870 0.130 0.000 0.971 108 L CA -0.354 54.551 54.840 0.109 0.000 0.857 108 L CB 1.794 43.949 42.059 0.159 0.000 1.226 108 L HN 0.369 nan 8.230 nan 0.000 0.408 109 Q N 5.103 125.012 119.800 0.182 0.000 2.321 109 Q HA 0.707 5.076 4.340 0.049 0.000 0.270 109 Q C -1.245 174.858 176.000 0.172 0.000 1.032 109 Q CA -0.135 55.783 55.803 0.192 0.000 0.784 109 Q CB 3.159 32.056 28.738 0.264 0.000 1.264 109 Q HN 0.708 nan 8.270 nan 0.000 0.448 110 I N 1.150 121.749 120.570 0.047 0.000 2.533 110 I HA 0.905 5.104 4.170 0.049 0.000 0.290 110 I C -0.830 175.101 176.117 -0.310 0.000 1.056 110 I CA -0.361 60.868 61.300 -0.119 0.000 1.057 110 I CB 1.440 39.396 38.000 -0.075 0.000 1.240 110 I HN 0.678 nan 8.210 nan 0.000 0.423 111 G N 4.548 112.873 108.800 -0.790 0.000 2.608 111 G HA2 0.452 4.442 3.960 0.049 0.000 0.291 111 G HA3 0.452 4.442 3.960 0.049 0.000 0.291 111 G C -2.161 172.285 174.900 -0.757 0.000 1.425 111 G CA -0.835 43.827 45.100 -0.730 0.000 0.787 111 G HN 0.628 nan 8.290 nan 0.000 0.484 112 N N -1.121 117.472 118.700 -0.177 0.000 2.312 112 N HA 0.756 5.525 4.740 0.049 0.000 0.296 112 N C -0.719 174.970 175.510 0.297 0.000 1.193 112 N CA -0.480 52.624 53.050 0.089 0.000 0.773 112 N CB 2.568 41.132 38.487 0.128 0.000 1.435 112 N HN 0.853 nan 8.380 nan 0.000 0.484 113 A N 0.890 123.930 122.820 0.366 0.000 2.398 113 A HA 0.667 5.017 4.320 0.049 0.000 0.301 113 A C -1.764 175.934 177.584 0.190 0.000 1.041 113 A CA -0.441 51.767 52.037 0.284 0.000 0.711 113 A CB 0.787 20.083 19.000 0.493 0.000 1.240 113 A HN 0.549 nan 8.150 nan 0.000 0.420 114 L N 2.460 123.677 121.223 -0.010 0.000 2.305 114 L HA 0.747 5.117 4.340 0.049 0.000 0.284 114 L C -1.643 175.196 176.870 -0.053 0.000 1.013 114 L CA -0.314 54.574 54.840 0.080 0.000 0.819 114 L CB 0.490 42.609 42.059 0.099 0.000 1.227 114 L HN 0.531 nan 8.230 nan 0.000 0.417 115 F N 6.536 126.664 119.950 0.296 0.000 2.313 115 F HA 0.437 4.993 4.527 0.049 0.000 0.369 115 F C 0.046 176.059 175.800 0.354 0.000 1.109 115 F CA -0.469 57.713 58.000 0.304 0.000 1.132 115 F CB 1.103 40.285 39.000 0.303 0.000 1.291 115 F HN 0.313 nan 8.300 nan 0.000 0.496 116 I N 2.892 123.674 120.570 0.353 0.000 2.359 116 I HA 0.606 4.806 4.170 0.049 0.000 0.294 116 I C 0.616 176.928 176.117 0.326 0.000 0.987 116 I CA -0.188 61.301 61.300 0.315 0.000 1.225 116 I CB 1.007 39.112 38.000 0.175 0.000 1.366 116 I HN 0.547 nan 8.210 nan 0.000 0.466 117 G N 5.883 114.950 108.800 0.445 0.000 2.414 117 G HA2 0.022 4.012 3.960 0.049 0.000 0.236 117 G HA3 0.022 4.012 3.960 0.049 0.000 0.236 117 G C 0.579 175.563 174.900 0.140 0.000 1.293 117 G CA -0.341 45.004 45.100 0.408 0.000 0.869 117 G HN 0.833 nan 8.290 nan 0.000 0.556 118 K N 0.325 120.720 120.400 -0.008 0.000 2.218 118 K HA -0.131 4.218 4.320 0.049 0.000 0.205 118 K C 1.339 177.750 176.600 -0.314 0.000 1.046 118 K CA 1.290 57.438 56.287 -0.232 0.000 0.933 118 K CB -0.012 32.221 32.500 -0.444 0.000 0.728 118 K HN 0.622 nan 8.250 nan 0.000 0.454 119 H N -0.508 118.617 119.070 0.091 0.000 2.586 119 H HA 0.177 4.763 4.556 0.049 0.000 0.273 119 H C 0.599 175.964 175.328 0.061 0.000 0.997 119 H CA -0.093 55.995 56.048 0.067 0.000 1.177 119 H CB 0.332 30.131 29.762 0.062 0.000 1.471 119 H HN 0.040 nan 8.280 nan 0.000 0.538 120 L N 1.273 122.580 121.223 0.141 0.000 2.464 120 L HA 0.081 4.451 4.340 0.049 0.000 0.264 120 L C 0.328 177.243 176.870 0.075 0.000 1.199 120 L CA 0.272 55.171 54.840 0.100 0.000 0.818 120 L CB 0.646 42.758 42.059 0.089 0.000 1.102 120 L HN -0.049 nan 8.230 nan 0.000 0.473 121 K N 2.614 123.048 120.400 0.056 0.000 2.724 121 K HA 0.265 4.615 4.320 0.049 0.000 0.198 121 K C -2.375 174.249 176.600 0.039 0.000 1.099 121 K CA -1.410 54.905 56.287 0.047 0.000 1.025 121 K CB 0.517 33.043 32.500 0.042 0.000 1.509 121 K HN 0.283 nan 8.250 nan 0.000 0.564 122 P HA -0.032 nan 4.420 nan 0.000 0.269 122 P C -0.311 177.033 177.300 0.074 0.000 1.209 122 P CA -0.076 63.062 63.100 0.064 0.000 0.776 122 P CB 0.859 32.625 31.700 0.109 0.000 0.876 123 L N 2.202 123.478 121.223 0.088 0.000 2.367 123 L HA 0.146 4.515 4.340 0.049 0.000 0.275 123 L C 1.982 178.923 176.870 0.119 0.000 1.129 123 L CA -0.428 54.467 54.840 0.092 0.000 0.839 123 L CB 0.569 42.681 42.059 0.088 0.000 1.133 123 L HN 0.440 nan 8.230 nan 0.000 0.453 124 A N 3.910 126.773 122.820 0.071 0.000 1.948 124 A HA -0.230 4.119 4.320 0.049 0.000 0.220 124 A C 2.290 179.902 177.584 0.048 0.000 1.177 124 A CA 1.995 54.062 52.037 0.050 0.000 0.636 124 A CB -0.375 18.640 19.000 0.026 0.000 0.815 124 A HN 0.918 nan 8.150 nan 0.000 0.449 125 K N -1.450 118.986 120.400 0.059 0.000 2.009 125 K HA -0.211 4.138 4.320 0.049 0.000 0.210 125 K C 1.840 178.480 176.600 0.067 0.000 1.049 125 K CA 1.948 58.264 56.287 0.047 0.000 0.929 125 K CB -0.405 32.125 32.500 0.049 0.000 0.714 125 K HN 0.398 nan 8.250 nan 0.000 0.440 126 F N 1.706 121.650 119.950 -0.010 0.000 2.134 126 F HA -0.152 4.405 4.527 0.050 0.000 0.299 126 F C 1.711 177.515 175.800 0.006 0.000 1.097 126 F CA 1.373 59.374 58.000 0.003 0.000 1.264 126 F CB -0.160 38.855 39.000 0.025 0.000 1.001 126 F HN -0.001 nan 8.300 nan 0.000 0.479 127 L N 0.020 121.243 121.223 -0.000 0.000 2.027 127 L HA -0.250 4.119 4.340 0.049 0.000 0.206 127 L C 2.317 179.103 176.870 -0.141 0.000 1.074 127 L CA 1.362 56.143 54.840 -0.099 0.000 0.745 127 L CB -1.001 41.068 42.059 0.016 0.000 0.898 127 L HN 0.151 nan 8.230 nan 0.000 0.433 128 N N 0.238 118.887 118.700 -0.085 0.000 2.104 128 N HA -0.190 4.579 4.740 0.049 0.000 0.190 128 N C 1.452 176.895 175.510 -0.113 0.000 1.024 128 N CA 1.508 54.509 53.050 -0.081 0.000 0.853 128 N CB -0.407 38.050 38.487 -0.050 0.000 1.008 128 N HN 0.302 nan 8.380 nan 0.000 0.424 129 D N 0.134 120.441 120.400 -0.156 0.000 2.084 129 D HA -0.117 4.553 4.640 0.049 0.000 0.194 129 D C 2.163 178.344 176.300 -0.198 0.000 0.990 129 D CA 1.211 55.092 54.000 -0.198 0.000 0.826 129 D CB -0.558 40.084 40.800 -0.263 0.000 0.971 129 D HN 0.239 nan 8.370 nan 0.000 0.453 130 V N -0.699 119.041 119.914 -0.290 0.000 2.407 130 V HA -0.200 3.950 4.120 0.049 0.000 0.248 130 V C 1.985 178.055 176.094 -0.040 0.000 1.055 130 V CA 1.488 63.694 62.300 -0.156 0.000 1.049 130 V CB -0.643 30.984 31.823 -0.326 0.000 0.662 130 V HN 0.017 nan 8.190 nan 0.000 0.455 131 K N 1.191 121.534 120.400 -0.094 0.000 2.025 131 K HA -0.084 4.265 4.320 0.049 0.000 0.207 131 K C 2.442 179.025 176.600 -0.028 0.000 1.049 131 K CA 2.060 58.310 56.287 -0.062 0.000 0.933 131 K CB -0.471 31.977 32.500 -0.086 0.000 0.714 131 K HN 0.780 nan 8.250 nan 0.000 0.438 132 T N -1.235 113.298 114.554 -0.036 0.000 2.978 132 T HA 0.051 4.430 4.350 0.049 0.000 0.262 132 T C 1.663 176.365 174.700 0.003 0.000 1.063 132 T CA 0.577 62.664 62.100 -0.022 0.000 1.140 132 T CB 0.003 68.850 68.868 -0.036 0.000 0.886 132 T HN 0.050 nan 8.240 nan 0.000 0.470 133 L N -2.002 119.233 121.223 0.019 0.000 2.731 133 L HA 0.451 4.821 4.340 0.049 0.000 0.240 133 L C 0.756 177.755 176.870 0.214 0.000 1.120 133 L CA 0.059 54.937 54.840 0.065 0.000 0.913 133 L CB 0.420 42.477 42.059 -0.002 0.000 1.213 133 L HN 0.162 nan 8.230 nan 0.000 0.515 134 Y N 0.205 120.518 120.300 0.022 0.000 2.777 134 Y HA 0.228 4.809 4.550 0.051 0.000 0.248 134 Y C 0.274 176.201 175.900 0.046 0.000 1.127 134 Y CA -1.030 57.119 58.100 0.082 0.000 1.149 134 Y CB 0.294 38.859 38.460 0.176 0.000 1.230 134 Y HN 0.092 nan 8.280 nan 0.000 0.586 135 E N 0.809 121.031 120.200 0.036 0.000 2.228 135 E HA -0.198 4.181 4.350 0.049 0.000 0.213 135 E C -1.117 175.499 176.600 0.027 0.000 1.282 135 E CA 1.246 57.647 56.400 0.002 0.000 0.707 135 E CB -1.203 28.463 29.700 -0.057 0.000 1.150 135 E HN 0.345 nan 8.360 nan 0.000 0.362 136 T N 1.630 116.211 114.554 0.046 0.000 2.807 136 T HA 0.464 4.844 4.350 0.049 0.000 0.279 136 T C -0.171 174.506 174.700 -0.039 0.000 0.993 136 T CA -0.784 61.340 62.100 0.040 0.000 0.970 136 T CB 1.243 70.136 68.868 0.043 0.000 0.950 136 T HN 0.161 nan 8.240 nan 0.000 0.441 137 E N 1.507 121.667 120.200 -0.068 0.000 2.191 137 E HA 0.537 4.917 4.350 0.049 0.000 0.278 137 E C -0.867 175.395 176.600 -0.563 0.000 0.972 137 E CA -0.777 55.427 56.400 -0.328 0.000 0.804 137 E CB 1.652 31.160 29.700 -0.320 0.000 1.110 137 E HN 0.241 nan 8.360 nan 0.000 0.394 138 V N 4.037 123.542 119.914 -0.682 0.000 2.417 138 V HA 0.379 4.528 4.120 0.049 0.000 0.291 138 V C -0.957 174.655 176.094 -0.803 0.000 1.024 138 V CA -0.651 61.316 62.300 -0.555 0.000 0.861 138 V CB 0.441 32.106 31.823 -0.263 0.000 0.985 138 V HN 0.519 nan 8.190 nan 0.000 0.436 139 F N 2.118 121.888 119.950 -0.299 0.000 2.477 139 F HA 0.427 4.983 4.527 0.049 0.000 0.335 139 F C 0.601 176.335 175.800 -0.111 0.000 1.130 139 F CA -0.529 57.320 58.000 -0.251 0.000 0.948 139 F CB 2.038 40.782 39.000 -0.427 0.000 1.154 139 F HN 0.405 nan 8.300 nan 0.000 0.439 140 S N 2.340 118.094 115.700 0.090 0.000 2.488 140 S HA 0.410 4.910 4.470 0.049 0.000 0.278 140 S C -0.196 174.427 174.600 0.039 0.000 1.259 140 S CA -0.014 58.219 58.200 0.055 0.000 1.061 140 S CB -0.108 63.100 63.200 0.014 0.000 0.910 140 S HN 0.641 nan 8.310 nan 0.000 0.491 141 T N 4.233 118.773 114.554 -0.024 0.000 2.848 141 T HA 0.252 4.632 4.350 0.049 0.000 0.285 141 T C -0.925 173.578 174.700 -0.328 0.000 0.995 141 T CA -0.717 61.250 62.100 -0.222 0.000 0.970 141 T CB 1.364 69.967 68.868 -0.441 0.000 0.976 141 T HN 0.572 nan 8.240 nan 0.000 0.441 142 D N 2.013 122.252 120.400 -0.268 0.000 2.453 142 D HA 0.206 4.875 4.640 0.049 0.000 0.223 142 D C 0.056 176.260 176.300 -0.161 0.000 1.183 142 D CA -0.815 53.096 54.000 -0.148 0.000 0.933 142 D CB -0.029 40.727 40.800 -0.072 0.000 1.038 142 D HN 0.364 nan 8.370 nan 0.000 0.513 143 F N 1.166 121.152 119.950 0.061 0.000 2.802 143 F HA -0.056 4.500 4.527 0.049 0.000 0.300 143 F C 2.605 178.438 175.800 0.055 0.000 1.168 143 F CA 0.296 58.331 58.000 0.058 0.000 1.433 143 F CB -0.219 38.824 39.000 0.071 0.000 1.115 143 F HN 0.354 nan 8.300 nan 0.000 0.582 144 S N -0.528 115.290 115.700 0.196 0.000 2.442 144 S HA -0.113 4.386 4.470 0.049 0.000 0.236 144 S C 0.826 175.481 174.600 0.091 0.000 1.007 144 S CA 0.745 59.027 58.200 0.135 0.000 0.965 144 S CB -0.464 62.808 63.200 0.120 0.000 0.773 144 S HN 0.262 nan 8.310 nan 0.000 0.504 145 N N 1.416 120.156 118.700 0.067 0.000 3.091 145 N HA 0.314 5.084 4.740 0.049 0.000 0.255 145 N C 0.179 175.719 175.510 0.049 0.000 1.204 145 N CA -0.182 52.891 53.050 0.038 0.000 0.990 145 N CB 1.059 39.548 38.487 0.004 0.000 1.260 145 N HN 0.243 nan 8.380 nan 0.000 0.502 146 I N 0.584 121.207 120.570 0.087 0.000 2.361 146 I HA -0.216 3.984 4.170 0.049 0.000 0.251 146 I C 2.227 178.382 176.117 0.062 0.000 1.133 146 I CA 1.385 62.758 61.300 0.121 0.000 1.413 146 I CB -0.035 38.035 38.000 0.116 0.000 1.073 146 I HN 0.282 nan 8.210 nan 0.000 0.424 147 S N -0.134 115.583 115.700 0.028 0.000 2.355 147 S HA -0.118 4.382 4.470 0.049 0.000 0.222 147 S C 2.283 176.870 174.600 -0.021 0.000 1.031 147 S CA 1.219 59.420 58.200 0.001 0.000 0.993 147 S CB -0.478 62.721 63.200 -0.002 0.000 0.859 147 S HN 0.583 nan 8.310 nan 0.000 0.453 148 A N 1.273 124.078 122.820 -0.025 0.000 1.933 148 A HA 0.173 4.523 4.320 0.049 0.000 0.218 148 A C 2.405 179.938 177.584 -0.085 0.000 1.175 148 A CA 1.847 53.853 52.037 -0.051 0.000 0.628 148 A CB -1.272 17.699 19.000 -0.048 0.000 0.814 148 A HN 0.691 nan 8.150 nan 0.000 0.444 149 A N -0.135 122.634 122.820 -0.086 0.000 1.877 149 A HA -0.177 4.172 4.320 0.049 0.000 0.216 149 A C 2.127 179.628 177.584 -0.138 0.000 1.186 149 A CA 2.056 54.000 52.037 -0.154 0.000 0.620 149 A CB -0.491 18.425 19.000 -0.141 0.000 0.822 149 A HN 0.562 nan 8.150 nan 0.000 0.443 150 K N -0.811 119.551 120.400 -0.063 0.000 2.032 150 K HA -0.281 4.069 4.320 0.049 0.000 0.209 150 K C 2.320 178.839 176.600 -0.135 0.000 1.048 150 K CA 1.970 58.200 56.287 -0.096 0.000 0.927 150 K CB -0.188 32.274 32.500 -0.064 0.000 0.712 150 K HN 0.444 nan 8.250 nan 0.000 0.441 151 Q N 1.124 120.859 119.800 -0.107 0.000 2.084 151 Q HA -0.213 4.156 4.340 0.049 0.000 0.202 151 Q C 1.845 177.771 176.000 -0.122 0.000 0.978 151 Q CA 2.141 57.884 55.803 -0.101 0.000 0.844 151 Q CB -0.105 28.588 28.738 -0.075 0.000 0.898 151 Q HN 0.458 nan 8.270 nan 0.000 0.426 152 E N -0.415 119.692 120.200 -0.154 0.000 2.051 152 E HA -0.203 4.176 4.350 0.049 0.000 0.192 152 E C 1.903 178.360 176.600 -0.238 0.000 0.991 152 E CA 1.508 57.802 56.400 -0.177 0.000 0.799 152 E CB -0.225 29.356 29.700 -0.197 0.000 0.748 152 E HN 0.532 nan 8.360 nan 0.000 0.449 153 I N 1.283 121.604 120.570 -0.414 0.000 2.179 153 I HA -0.268 3.932 4.170 0.049 0.000 0.242 153 I C 2.231 178.244 176.117 -0.174 0.000 1.088 153 I CA 0.864 61.840 61.300 -0.539 0.000 1.357 153 I CB -0.387 37.228 38.000 -0.641 0.000 1.051 153 I HN 0.140 nan 8.210 nan 0.000 0.409 154 N N 0.527 119.135 118.700 -0.154 0.000 2.120 154 N HA -0.131 4.638 4.740 0.049 0.000 0.188 154 N C 2.019 177.495 175.510 -0.057 0.000 1.024 154 N CA 1.432 54.425 53.050 -0.095 0.000 0.852 154 N CB -0.304 38.119 38.487 -0.106 0.000 1.003 154 N HN 0.195 nan 8.380 nan 0.000 0.424 155 S N -0.371 115.295 115.700 -0.057 0.000 2.402 155 S HA -0.126 4.374 4.470 0.049 0.000 0.229 155 S C 1.705 176.295 174.600 -0.017 0.000 1.021 155 S CA 0.782 58.956 58.200 -0.043 0.000 0.974 155 S CB -0.220 62.952 63.200 -0.047 0.000 0.800 155 S HN 0.501 nan 8.310 nan 0.000 0.484 156 H N 1.277 120.300 119.070 -0.078 0.000 2.326 156 H HA 0.036 4.622 4.556 0.050 0.000 0.301 156 H C 1.876 177.171 175.328 -0.055 0.000 1.081 156 H CA 1.624 57.644 56.048 -0.048 0.000 1.334 156 H CB -0.402 29.393 29.762 0.054 0.000 1.385 156 H HN 0.122 nan 8.280 nan 0.000 0.504 157 V N 0.694 120.606 119.914 -0.003 0.000 2.343 157 V HA -0.244 3.906 4.120 0.049 0.000 0.247 157 V C 2.407 178.424 176.094 -0.128 0.000 1.051 157 V CA 2.240 64.507 62.300 -0.056 0.000 1.036 157 V CB -0.539 31.323 31.823 0.065 0.000 0.654 157 V HN 0.547 nan 8.190 nan 0.000 0.451 158 E N -0.327 119.816 120.200 -0.095 0.000 2.058 158 E HA -0.297 4.083 4.350 0.049 0.000 0.194 158 E C 2.263 178.773 176.600 -0.150 0.000 0.997 158 E CA 1.989 58.332 56.400 -0.095 0.000 0.801 158 E CB -0.173 29.483 29.700 -0.073 0.000 0.746 158 E HN 0.573 nan 8.360 nan 0.000 0.450 159 M N 0.165 119.652 119.600 -0.189 0.000 2.086 159 M HA -0.198 4.312 4.480 0.049 0.000 0.261 159 M C 1.887 178.002 176.300 -0.309 0.000 1.067 159 M CA 1.474 56.642 55.300 -0.220 0.000 1.116 159 M CB 0.117 32.596 32.600 -0.202 0.000 1.348 159 M HN 0.046 nan 8.290 nan 0.000 0.407 160 Q N -0.404 119.112 119.800 -0.473 0.000 2.369 160 Q HA -0.056 4.313 4.340 0.049 0.000 0.206 160 Q C 1.573 177.337 176.000 -0.393 0.000 0.963 160 Q CA 1.714 57.145 55.803 -0.620 0.000 0.894 160 Q CB -0.456 27.482 28.738 -1.334 0.000 0.965 160 Q HN 0.695 nan 8.270 nan 0.000 0.475 161 T N -2.456 111.949 114.554 -0.248 0.000 3.186 161 T HA 0.178 4.558 4.350 0.049 0.000 0.257 161 T C 0.194 174.761 174.700 -0.221 0.000 1.029 161 T CA -0.498 61.543 62.100 -0.098 0.000 0.916 161 T CB 0.253 69.150 68.868 0.048 0.000 1.041 161 T HN -0.054 nan 8.240 nan 0.000 0.562 162 K N 0.834 121.040 120.400 -0.325 0.000 3.071 162 K HA -0.198 4.151 4.320 0.049 0.000 0.265 162 K C 1.211 177.717 176.600 -0.157 0.000 1.060 162 K CA 0.803 56.906 56.287 -0.307 0.000 0.767 162 K CB -2.428 29.753 32.500 -0.532 0.000 1.241 162 K HN 1.192 nan 8.250 nan 0.000 0.486 163 G N -0.474 108.255 108.800 -0.119 0.000 2.179 163 G HA2 -0.368 3.622 3.960 0.049 0.000 0.260 163 G HA3 -0.368 3.622 3.960 0.049 0.000 0.260 163 G C 0.921 175.798 174.900 -0.039 0.000 0.977 163 G CA 0.688 45.743 45.100 -0.074 0.000 0.641 163 G HN 0.290 nan 8.290 nan 0.000 0.533 164 K N -0.365 120.027 120.400 -0.012 0.000 2.211 164 K HA 0.274 4.624 4.320 0.049 0.000 0.201 164 K C 1.149 177.770 176.600 0.035 0.000 1.052 164 K CA 0.724 57.029 56.287 0.031 0.000 0.973 164 K CB 0.237 32.798 32.500 0.102 0.000 0.766 164 K HN 0.403 nan 8.250 nan 0.000 0.466 165 V N 2.992 122.925 119.914 0.032 0.000 2.304 165 V HA 0.192 4.341 4.120 0.049 0.000 0.269 165 V C -0.273 175.819 176.094 -0.003 0.000 1.036 165 V CA -0.686 61.631 62.300 0.028 0.000 0.840 165 V CB 1.283 33.139 31.823 0.055 0.000 1.036 165 V HN -0.216 nan 8.190 nan 0.000 0.466 166 V N 3.372 123.278 119.914 -0.013 0.000 2.483 166 V HA 0.738 4.888 4.120 0.049 0.000 0.295 166 V C 1.086 177.158 176.094 -0.036 0.000 1.035 166 V CA 0.201 62.483 62.300 -0.029 0.000 0.896 166 V CB 1.239 33.044 31.823 -0.030 0.000 0.986 166 V HN 1.059 nan 8.190 nan 0.000 0.447 167 G N 3.494 112.264 108.800 -0.050 0.000 2.295 167 G HA2 -0.235 3.754 3.960 0.049 0.000 0.287 167 G HA3 -0.235 3.754 3.960 0.049 0.000 0.287 167 G C 0.493 175.346 174.900 -0.079 0.000 1.055 167 G CA 0.523 45.584 45.100 -0.066 0.000 0.922 167 G HN 0.960 nan 8.290 nan 0.000 0.503 168 L N -0.188 120.988 121.223 -0.078 0.000 1.990 168 L HA 0.115 4.485 4.340 0.049 0.000 0.213 168 L C 1.663 178.427 176.870 -0.175 0.000 1.072 168 L CA 1.908 56.699 54.840 -0.082 0.000 0.755 168 L CB -0.074 41.960 42.059 -0.040 0.000 0.889 168 L HN 0.470 nan 8.230 nan 0.000 0.432 169 I N 0.417 120.819 120.570 -0.280 0.000 2.297 169 I HA 0.098 4.297 4.170 0.049 0.000 0.291 169 I C 0.807 176.784 176.117 -0.233 0.000 1.033 169 I CA -0.383 60.660 61.300 -0.429 0.000 1.253 169 I CB 1.127 38.751 38.000 -0.626 0.000 1.396 169 I HN 0.285 nan 8.210 nan 0.000 0.476 170 Q N 3.313 123.013 119.800 -0.166 0.000 2.165 170 Q HA 0.132 4.502 4.340 0.049 0.000 0.197 170 Q C -0.203 175.753 176.000 -0.073 0.000 0.952 170 Q CA 1.109 56.855 55.803 -0.095 0.000 0.848 170 Q CB 0.465 29.167 28.738 -0.060 0.000 0.931 170 Q HN 0.597 nan 8.270 nan 0.000 0.470 171 D N 0.111 120.473 120.400 -0.063 0.000 2.780 171 D HA 0.387 5.056 4.640 0.049 0.000 0.242 171 D C -1.081 175.221 176.300 0.003 0.000 1.135 171 D CA -0.494 53.495 54.000 -0.018 0.000 0.859 171 D CB 2.328 43.136 40.800 0.013 0.000 1.530 171 D HN -0.083 nan 8.370 nan 0.000 0.493 172 L N 1.771 123.009 121.223 0.025 0.000 2.356 172 L HA 0.320 4.690 4.340 0.049 0.000 0.277 172 L C -0.213 176.701 176.870 0.074 0.000 0.996 172 L CA -0.544 54.344 54.840 0.081 0.000 0.822 172 L CB 1.453 43.555 42.059 0.072 0.000 1.256 172 L HN 0.139 nan 8.230 nan 0.000 0.413 173 K N 6.284 126.732 120.400 0.080 0.000 2.485 173 K HA 0.115 4.465 4.320 0.049 0.000 0.277 173 K C -1.592 175.027 176.600 0.031 0.000 0.990 173 K CA -0.840 55.474 56.287 0.044 0.000 0.994 173 K CB 0.511 33.029 32.500 0.030 0.000 0.906 173 K HN 0.458 nan 8.250 nan 0.000 0.488 174 P HA -0.142 nan 4.420 nan 0.000 0.223 174 P C 0.030 177.349 177.300 0.032 0.000 1.151 174 P CA 1.301 64.425 63.100 0.040 0.000 0.787 174 P CB 0.128 31.848 31.700 0.034 0.000 0.788 175 N N -1.058 117.646 118.700 0.006 0.000 2.276 175 N HA 0.017 4.786 4.740 0.049 0.000 0.212 175 N C -0.224 175.242 175.510 -0.072 0.000 1.127 175 N CA 0.008 53.052 53.050 -0.010 0.000 0.834 175 N CB -1.236 37.249 38.487 -0.005 0.000 1.014 175 N HN -0.147 nan 8.380 nan 0.000 0.491 176 T N 1.907 116.381 114.554 -0.133 0.000 2.902 176 T HA 0.144 4.524 4.350 0.049 0.000 0.301 176 T C 1.524 175.879 174.700 -0.574 0.000 1.012 176 T CA -0.066 61.828 62.100 -0.344 0.000 1.151 176 T CB 0.498 69.121 68.868 -0.408 0.000 0.946 176 T HN 0.444 nan 8.240 nan 0.000 0.542 177 I N -0.130 120.133 120.570 -0.512 0.000 4.327 177 I HA 0.531 4.730 4.170 0.049 0.000 0.331 177 I C 0.102 176.060 176.117 -0.264 0.000 1.348 177 I CA -0.271 60.827 61.300 -0.337 0.000 1.152 177 I CB 0.444 38.405 38.000 -0.065 0.000 1.151 177 I HN 0.441 nan 8.210 nan 0.000 0.410 178 M N 1.861 121.239 119.600 -0.370 0.000 2.413 178 M HA 0.598 5.108 4.480 0.049 0.000 0.287 178 M C -2.217 174.057 176.300 -0.045 0.000 1.186 178 M CA -0.559 54.707 55.300 -0.057 0.000 0.927 178 M CB 3.081 35.666 32.600 -0.025 0.000 1.715 178 M HN -0.121 nan 8.290 nan 0.000 0.478 179 V N 4.560 124.630 119.914 0.260 0.000 2.638 179 V HA 0.557 4.707 4.120 0.049 0.000 0.306 179 V C -1.146 175.170 176.094 0.369 0.000 1.052 179 V CA -0.719 61.755 62.300 0.290 0.000 0.885 179 V CB 1.999 34.114 31.823 0.487 0.000 0.999 179 V HN 0.822 nan 8.190 nan 0.000 0.424 180 L N 6.671 128.026 121.223 0.220 0.000 2.313 180 L HA 0.863 5.233 4.340 0.049 0.000 0.283 180 L C -0.695 176.357 176.870 0.303 0.000 1.013 180 L CA -0.563 54.426 54.840 0.248 0.000 0.816 180 L CB 1.647 43.777 42.059 0.118 0.000 1.236 180 L HN 0.631 nan 8.230 nan 0.000 0.419 181 V N 2.092 122.250 119.914 0.406 0.000 2.540 181 V HA 0.577 4.727 4.120 0.049 0.000 0.302 181 V C -0.803 175.506 176.094 0.359 0.000 1.035 181 V CA -0.688 61.870 62.300 0.430 0.000 0.873 181 V CB 1.572 33.724 31.823 0.549 0.000 0.992 181 V HN 0.867 nan 8.190 nan 0.000 0.428 182 N N 3.372 122.248 118.700 0.292 0.000 2.399 182 N HA 0.525 5.295 4.740 0.049 0.000 0.295 182 N C -1.470 174.187 175.510 0.244 0.000 1.048 182 N CA -0.328 52.826 53.050 0.174 0.000 0.886 182 N CB 2.310 40.869 38.487 0.120 0.000 1.185 182 N HN 0.952 nan 8.380 nan 0.000 0.487 183 Y N 1.579 121.993 120.300 0.191 0.000 2.499 183 Y HA 0.722 5.301 4.550 0.048 0.000 0.347 183 Y C -1.075 174.919 175.900 0.156 0.000 0.987 183 Y CA -1.190 57.014 58.100 0.174 0.000 1.044 183 Y CB 1.264 39.811 38.460 0.145 0.000 1.245 183 Y HN 0.364 nan 8.280 nan 0.000 0.461 184 I N 3.716 124.477 120.570 0.319 0.000 2.569 184 I HA 0.397 4.597 4.170 0.049 0.000 0.290 184 I C -1.753 174.567 176.117 0.339 0.000 1.088 184 I CA -0.587 60.867 61.300 0.257 0.000 1.047 184 I CB 1.690 39.785 38.000 0.159 0.000 1.237 184 I HN 0.987 nan 8.210 nan 0.000 0.421 185 H N 7.509 126.716 119.070 0.229 0.000 2.679 185 H HA 0.424 5.010 4.556 0.051 0.000 0.360 185 H C -2.337 173.112 175.328 0.202 0.000 1.105 185 H CA -0.553 55.608 56.048 0.188 0.000 1.196 185 H CB 2.195 32.036 29.762 0.131 0.000 1.636 185 H HN 0.595 nan 8.280 nan 0.000 0.531 186 F N 5.190 124.752 119.950 -0.648 0.000 2.557 186 F HA 0.424 4.977 4.527 0.043 0.000 0.316 186 F C -1.582 173.858 175.800 -0.601 0.000 1.141 186 F CA -0.597 57.120 58.000 -0.472 0.000 0.922 186 F CB 1.244 40.090 39.000 -0.256 0.000 1.194 186 F HN 0.495 nan 8.300 nan 0.000 0.443 187 K N 5.391 125.150 120.400 -1.070 0.000 2.615 187 K HA 0.818 5.168 4.320 0.049 0.000 0.249 187 K C -2.051 174.006 176.600 -0.906 0.000 0.977 187 K CA -0.536 55.261 56.287 -0.817 0.000 0.833 187 K CB 1.515 33.800 32.500 -0.359 0.000 1.208 187 K HN 0.816 nan 8.250 nan 0.000 0.443 188 A N 3.369 125.597 122.820 -0.987 0.000 2.539 188 A HA 0.568 4.917 4.320 0.049 0.000 0.296 188 A C -1.567 175.772 177.584 -0.409 0.000 1.073 188 A CA -0.792 50.798 52.037 -0.746 0.000 0.700 188 A CB 1.758 20.097 19.000 -1.102 0.000 1.296 188 A HN 0.610 nan 8.150 nan 0.000 0.405 189 Q N 0.300 120.007 119.800 -0.155 0.000 2.235 189 Q HA 0.428 4.798 4.340 0.049 0.000 0.250 189 Q C -1.112 174.986 176.000 0.163 0.000 0.909 189 Q CA 0.196 55.977 55.803 -0.036 0.000 0.910 189 Q CB 0.758 29.512 28.738 0.026 0.000 1.223 189 Q HN 0.680 nan 8.270 nan 0.000 0.432 190 W N 0.898 122.375 121.300 0.295 0.000 2.193 190 W HA 0.174 4.848 4.660 0.024 0.000 0.338 190 W C 1.228 177.826 176.519 0.131 0.000 1.310 190 W CA -0.121 57.349 57.345 0.210 0.000 1.243 190 W CB 0.469 30.033 29.460 0.175 0.000 1.165 190 W HN 0.847 nan 8.180 nan 0.000 0.566 191 A N 2.843 125.884 122.820 0.368 0.000 1.940 191 A HA -0.184 4.165 4.320 0.049 0.000 0.219 191 A C 0.937 178.604 177.584 0.138 0.000 1.176 191 A CA 1.230 53.392 52.037 0.208 0.000 0.631 191 A CB -0.336 18.763 19.000 0.165 0.000 0.814 191 A HN 0.669 nan 8.150 nan 0.000 0.446 192 N N 0.576 119.350 118.700 0.123 0.000 2.706 192 N HA 0.321 5.091 4.740 0.049 0.000 0.240 192 N C -3.120 172.367 175.510 -0.038 0.000 1.039 192 N CA -1.167 51.872 53.050 -0.019 0.000 0.888 192 N CB 1.192 39.572 38.487 -0.178 0.000 1.128 192 N HN 0.133 nan 8.380 nan 0.000 0.512 193 P HA 0.141 nan 4.420 nan 0.000 0.272 193 P C -0.309 177.002 177.300 0.017 0.000 1.223 193 P CA 0.114 63.348 63.100 0.223 0.000 0.784 193 P CB 0.475 32.321 31.700 0.244 0.000 0.923 194 F N 0.317 120.338 119.950 0.118 0.000 2.389 194 F HA 0.167 4.730 4.527 0.060 0.000 0.337 194 F C 1.337 177.169 175.800 0.054 0.000 1.112 194 F CA -0.004 58.020 58.000 0.041 0.000 1.192 194 F CB 0.357 39.371 39.000 0.024 0.000 1.185 194 F HN 0.210 nan 8.300 nan 0.000 0.552 195 D N 4.373 124.881 120.400 0.179 0.000 2.339 195 D HA 0.152 4.822 4.640 0.049 0.000 0.241 195 D C -1.578 174.805 176.300 0.138 0.000 1.183 195 D CA -2.526 51.544 54.000 0.117 0.000 0.859 195 D CB 1.222 42.051 40.800 0.048 0.000 1.067 195 D HN 0.107 nan 8.370 nan 0.000 0.484 196 P HA -0.154 nan 4.420 nan 0.000 0.222 196 P C 1.112 178.466 177.300 0.089 0.000 1.147 196 P CA 0.733 63.900 63.100 0.112 0.000 0.790 196 P CB 0.062 31.822 31.700 0.100 0.000 0.780 197 S N -0.404 115.341 115.700 0.075 0.000 2.474 197 S HA -0.039 4.460 4.470 0.049 0.000 0.235 197 S C 1.691 176.334 174.600 0.072 0.000 0.997 197 S CA 0.641 58.878 58.200 0.063 0.000 0.949 197 S CB -0.730 62.498 63.200 0.047 0.000 0.766 197 S HN 0.200 nan 8.310 nan 0.000 0.517 198 K N 0.812 121.263 120.400 0.085 0.000 2.367 198 K HA 0.151 4.500 4.320 0.049 0.000 0.194 198 K C -0.164 176.526 176.600 0.150 0.000 1.027 198 K CA 0.092 56.444 56.287 0.107 0.000 1.075 198 K CB 0.260 32.798 32.500 0.062 0.000 0.845 198 K HN 0.267 nan 8.250 nan 0.000 0.529 199 T N 2.041 116.670 114.554 0.126 0.000 2.834 199 T HA 0.035 4.415 4.350 0.049 0.000 0.298 199 T C -0.158 174.607 174.700 0.109 0.000 0.966 199 T CA 0.024 62.193 62.100 0.116 0.000 1.141 199 T CB 0.923 69.841 68.868 0.085 0.000 0.905 199 T HN 0.023 nan 8.240 nan 0.000 0.535 200 E N 2.543 122.814 120.200 0.119 0.000 2.152 200 E HA 0.112 4.492 4.350 0.049 0.000 0.285 200 E C 0.643 177.287 176.600 0.073 0.000 1.043 200 E CA -0.271 56.187 56.400 0.097 0.000 0.839 200 E CB 0.444 30.206 29.700 0.104 0.000 1.069 200 E HN 0.402 nan 8.360 nan 0.000 0.399 201 D N 1.948 122.385 120.400 0.061 0.000 2.149 201 D HA -0.121 4.548 4.640 0.049 0.000 0.198 201 D C -0.099 176.229 176.300 0.046 0.000 0.990 201 D CA 1.090 55.121 54.000 0.052 0.000 0.839 201 D CB 0.265 41.091 40.800 0.044 0.000 0.948 201 D HN 0.263 nan 8.370 nan 0.000 0.460 202 S N -0.159 115.566 115.700 0.042 0.000 2.664 202 S HA 0.422 4.921 4.470 0.049 0.000 0.262 202 S C -0.908 173.711 174.600 0.032 0.000 1.229 202 S CA -0.521 57.701 58.200 0.036 0.000 1.151 202 S CB 0.560 63.777 63.200 0.028 0.000 1.054 202 S HN -0.129 nan 8.310 nan 0.000 0.483 203 S N 2.360 118.084 115.700 0.039 0.000 2.607 203 S HA 0.601 5.101 4.470 0.049 0.000 0.303 203 S C -0.331 174.296 174.600 0.045 0.000 1.086 203 S CA -0.673 57.544 58.200 0.028 0.000 0.995 203 S CB 1.843 65.060 63.200 0.028 0.000 1.084 203 S HN 0.648 nan 8.310 nan 0.000 0.507 204 S N 1.603 117.315 115.700 0.021 0.000 2.565 204 S HA 0.513 5.013 4.470 0.049 0.000 0.274 204 S C -0.912 173.739 174.600 0.084 0.000 1.309 204 S CA -0.296 57.926 58.200 0.038 0.000 1.043 204 S CB 0.054 63.248 63.200 -0.010 0.000 0.939 204 S HN 0.534 nan 8.310 nan 0.000 0.504 205 F N 3.099 123.023 119.950 -0.043 0.000 2.536 205 F HA 0.494 5.050 4.527 0.048 0.000 0.322 205 F C -0.997 174.780 175.800 -0.040 0.000 1.144 205 F CA -1.104 56.867 58.000 -0.049 0.000 0.924 205 F CB 0.865 39.830 39.000 -0.057 0.000 1.181 205 F HN 0.381 nan 8.300 nan 0.000 0.438 206 L N 8.007 129.055 121.223 -0.291 0.000 2.315 206 L HA 0.327 4.697 4.340 0.049 0.000 0.283 206 L C 0.655 177.513 176.870 -0.019 0.000 1.089 206 L CA 0.330 55.090 54.840 -0.135 0.000 0.833 206 L CB 0.684 42.625 42.059 -0.195 0.000 1.170 206 L HN 0.734 nan 8.230 nan 0.000 0.442 207 I N 0.065 120.700 120.570 0.109 0.000 3.854 207 I HA 0.410 4.610 4.170 0.049 0.000 0.312 207 I C -0.409 175.756 176.117 0.079 0.000 1.273 207 I CA -0.010 61.382 61.300 0.153 0.000 1.298 207 I CB 0.219 38.312 38.000 0.156 0.000 1.071 207 I HN 0.599 nan 8.210 nan 0.000 0.428 208 D N -0.167 120.258 120.400 0.042 0.000 2.768 208 D HA 0.130 4.800 4.640 0.049 0.000 0.327 208 D C 0.446 176.750 176.300 0.006 0.000 1.302 208 D CA -0.785 53.230 54.000 0.026 0.000 0.897 208 D CB 1.065 41.883 40.800 0.031 0.000 1.420 208 D HN -0.127 nan 8.370 nan 0.000 0.494 209 K N -1.364 119.038 120.400 0.004 0.000 2.152 209 K HA -0.103 4.247 4.320 0.049 0.000 0.206 209 K C 1.047 177.642 176.600 -0.008 0.000 1.048 209 K CA 2.076 58.359 56.287 -0.006 0.000 0.933 209 K CB -0.252 32.246 32.500 -0.002 0.000 0.721 209 K HN 0.569 nan 8.250 nan 0.000 0.447 210 T N -2.935 111.618 114.554 -0.001 0.000 3.084 210 T HA 0.192 4.571 4.350 0.049 0.000 0.270 210 T C -0.206 174.495 174.700 0.002 0.000 1.008 210 T CA -0.630 61.468 62.100 -0.002 0.000 0.900 210 T CB 0.678 69.546 68.868 0.001 0.000 1.084 210 T HN -0.080 nan 8.240 nan 0.000 0.538 211 T N 2.817 117.375 114.554 0.008 0.000 2.879 211 T HA 0.604 4.983 4.350 0.049 0.000 0.290 211 T C -0.297 174.420 174.700 0.027 0.000 0.993 211 T CA -0.706 61.405 62.100 0.018 0.000 0.975 211 T CB 1.855 70.738 68.868 0.026 0.000 0.981 211 T HN 0.449 nan 8.240 nan 0.000 0.439 212 T N -0.445 114.127 114.554 0.029 0.000 2.945 212 T HA 0.858 5.238 4.350 0.049 0.000 0.286 212 T C 0.163 174.903 174.700 0.066 0.000 1.025 212 T CA -0.844 61.286 62.100 0.051 0.000 1.039 212 T CB 1.368 70.254 68.868 0.028 0.000 1.068 212 T HN 0.636 nan 8.240 nan 0.000 0.497 213 V N -1.075 118.901 119.914 0.103 0.000 3.046 213 V HA 0.690 4.839 4.120 0.049 0.000 0.316 213 V C -0.952 175.189 176.094 0.078 0.000 1.104 213 V CA -1.210 61.135 62.300 0.073 0.000 1.006 213 V CB 1.881 33.736 31.823 0.053 0.000 1.058 213 V HN 0.865 nan 8.190 nan 0.000 0.440 214 Q N 1.794 121.623 119.800 0.047 0.000 2.257 214 Q HA 0.695 5.064 4.340 0.049 0.000 0.255 214 Q C -0.421 175.600 176.000 0.034 0.000 0.920 214 Q CA -0.307 55.523 55.803 0.045 0.000 0.927 214 Q CB 1.856 30.614 28.738 0.033 0.000 1.229 214 Q HN 1.200 nan 8.270 nan 0.000 0.433 215 V N -0.463 119.479 119.914 0.045 0.000 2.925 215 V HA 0.698 4.848 4.120 0.049 0.000 0.311 215 V C -2.795 173.331 176.094 0.053 0.000 1.104 215 V CA -2.927 59.393 62.300 0.032 0.000 0.954 215 V CB 2.097 33.914 31.823 -0.011 0.000 1.022 215 V HN 0.471 nan 8.190 nan 0.000 0.427 216 P HA 0.375 nan 4.420 nan 0.000 0.271 216 P C -0.801 176.537 177.300 0.065 0.000 1.220 216 P CA 0.049 63.186 63.100 0.062 0.000 0.768 216 P CB 0.501 32.238 31.700 0.062 0.000 0.848 217 M N 5.002 124.648 119.600 0.077 0.000 2.072 217 M HA 0.344 4.853 4.480 0.049 0.000 0.331 217 M C -0.621 175.732 176.300 0.089 0.000 1.004 217 M CA -0.488 54.869 55.300 0.095 0.000 0.952 217 M CB 0.416 33.099 32.600 0.138 0.000 1.511 217 M HN 0.230 nan 8.290 nan 0.000 0.422 218 M N 3.320 122.897 119.600 -0.037 0.000 2.241 218 M HA 0.261 4.771 4.480 0.049 0.000 0.335 218 M C -0.263 176.067 176.300 0.050 0.000 1.122 218 M CA 0.060 55.288 55.300 -0.121 0.000 1.164 218 M CB 0.650 32.841 32.600 -0.683 0.000 1.459 218 M HN 0.610 nan 8.290 nan 0.000 0.461 219 H N 1.713 120.823 119.070 0.066 0.000 3.017 219 H HA 0.400 4.987 4.556 0.051 0.000 0.340 219 H C -1.809 173.529 175.328 0.017 0.000 1.014 219 H CA -0.650 55.319 56.048 -0.131 0.000 1.341 219 H CB 1.615 31.221 29.762 -0.261 0.000 1.739 219 H HN 0.806 nan 8.280 nan 0.000 0.506 220 Q N 5.570 125.281 119.800 -0.147 0.000 2.391 220 Q HA 0.308 4.678 4.340 0.049 0.000 0.279 220 Q C -1.855 173.998 176.000 -0.245 0.000 1.028 220 Q CA -1.174 54.430 55.803 -0.332 0.000 0.836 220 Q CB 2.592 31.119 28.738 -0.352 0.000 1.414 220 Q HN 0.432 nan 8.270 nan 0.000 0.397 221 M N 2.911 122.364 119.600 -0.245 0.000 2.088 221 M HA 0.512 5.021 4.480 0.049 0.000 0.346 221 M C -1.429 174.864 176.300 -0.013 0.000 1.111 221 M CA 0.067 55.313 55.300 -0.089 0.000 1.017 221 M CB 1.003 33.530 32.600 -0.122 0.000 1.568 221 M HN 0.971 nan 8.290 nan 0.000 0.445 222 E N 2.359 122.576 120.200 0.029 0.000 2.430 222 E HA 0.326 4.706 4.350 0.049 0.000 0.279 222 E C -1.624 174.770 176.600 -0.343 0.000 1.003 222 E CA -0.420 55.871 56.400 -0.182 0.000 0.801 222 E CB 1.535 30.854 29.700 -0.635 0.000 1.313 222 E HN 0.609 nan 8.360 nan 0.000 0.459 223 Q N 1.763 121.174 119.800 -0.648 0.000 2.296 223 Q HA 0.299 4.669 4.340 0.049 0.000 0.263 223 Q C -0.980 174.598 176.000 -0.702 0.000 1.026 223 Q CA 0.129 55.483 55.803 -0.749 0.000 0.912 223 Q CB 0.465 28.643 28.738 -0.933 0.000 1.198 223 Q HN 0.354 nan 8.270 nan 0.000 0.407 224 Y N 0.794 120.968 120.300 -0.210 0.000 2.499 224 Y HA 0.256 4.837 4.550 0.053 0.000 0.347 224 Y C -0.678 175.201 175.900 -0.035 0.000 0.987 224 Y CA -1.165 56.872 58.100 -0.105 0.000 1.044 224 Y CB 1.082 39.501 38.460 -0.069 0.000 1.245 224 Y HN 0.455 nan 8.280 nan 0.000 0.461 225 Y N 2.818 123.234 120.300 0.194 0.000 2.632 225 Y HA 0.257 4.822 4.550 0.026 0.000 0.329 225 Y C 0.450 176.461 175.900 0.185 0.000 1.174 225 Y CA 0.649 58.826 58.100 0.128 0.000 1.469 225 Y CB -0.309 38.194 38.460 0.072 0.000 1.242 225 Y HN 0.673 nan 8.280 nan 0.000 0.540 226 H N 1.280 120.421 119.070 0.119 0.000 2.990 226 H HA 0.796 5.379 4.556 0.045 0.000 0.336 226 H C -1.864 173.454 175.328 -0.016 0.000 1.306 226 H CA -1.524 54.539 56.048 0.025 0.000 1.118 226 H CB 1.337 31.105 29.762 0.011 0.000 1.856 226 H HN 0.417 nan 8.280 nan 0.000 0.538 227 L N -1.337 119.822 121.223 -0.106 0.000 2.775 227 L HA 0.702 5.072 4.340 0.049 0.000 0.263 227 L C -1.876 174.936 176.870 -0.096 0.000 1.017 227 L CA -1.133 53.606 54.840 -0.168 0.000 0.891 227 L CB 1.279 43.229 42.059 -0.182 0.000 1.482 227 L HN 0.564 nan 8.230 nan 0.000 0.410 228 V N 1.362 121.238 119.914 -0.063 0.000 2.347 228 V HA 0.403 4.552 4.120 0.049 0.000 0.280 228 V C -0.626 175.449 176.094 -0.032 0.000 1.021 228 V CA -0.204 62.072 62.300 -0.040 0.000 0.847 228 V CB 1.136 32.960 31.823 0.001 0.000 0.990 228 V HN 0.864 nan 8.190 nan 0.000 0.444 229 D N 5.464 125.850 120.400 -0.024 0.000 2.338 229 D HA 0.134 4.803 4.640 0.049 0.000 0.255 229 D C 0.920 177.262 176.300 0.069 0.000 1.237 229 D CA -0.341 53.704 54.000 0.075 0.000 0.883 229 D CB 1.361 42.295 40.800 0.223 0.000 1.087 229 D HN 0.308 nan 8.370 nan 0.000 0.485 230 M N 2.744 122.380 119.600 0.059 0.000 2.319 230 M HA -0.072 4.437 4.480 0.049 0.000 0.265 230 M C 1.719 178.046 176.300 0.046 0.000 1.068 230 M CA 0.901 56.227 55.300 0.043 0.000 1.118 230 M CB -0.658 31.962 32.600 0.033 0.000 1.395 230 M HN 0.573 nan 8.290 nan 0.000 0.435 231 E N 0.740 120.975 120.200 0.059 0.000 2.051 231 E HA -0.068 4.312 4.350 0.049 0.000 0.189 231 E C 1.808 178.439 176.600 0.052 0.000 0.979 231 E CA 0.653 57.081 56.400 0.047 0.000 0.803 231 E CB 0.207 29.932 29.700 0.043 0.000 0.761 231 E HN 0.440 nan 8.360 nan 0.000 0.451 232 L N 0.836 122.108 121.223 0.083 0.000 2.558 232 L HA 0.095 4.465 4.340 0.049 0.000 0.225 232 L C 0.001 176.918 176.870 0.078 0.000 1.128 232 L CA -0.118 54.774 54.840 0.087 0.000 0.868 232 L CB -0.226 41.919 42.059 0.144 0.000 1.006 232 L HN 0.142 nan 8.230 nan 0.000 0.454 233 N N 1.247 119.986 118.700 0.064 0.000 2.696 233 N HA -0.165 4.605 4.740 0.049 0.000 0.256 233 N C -0.519 175.018 175.510 0.045 0.000 1.031 233 N CA 1.127 54.204 53.050 0.045 0.000 0.730 233 N CB -1.498 37.010 38.487 0.035 0.000 0.894 233 N HN 0.531 nan 8.380 nan 0.000 0.544 234 C N -2.590 116.736 119.300 0.044 0.000 2.985 234 C HA 0.664 5.153 4.460 0.049 0.000 0.314 234 C C 0.445 175.414 174.990 -0.034 0.000 1.215 234 C CA -0.805 58.227 59.018 0.023 0.000 1.414 234 C CB 1.675 29.453 27.740 0.062 0.000 1.842 234 C HN 0.325 nan 8.230 nan 0.000 0.477 235 T N 2.120 116.648 114.554 -0.043 0.000 2.845 235 T HA 0.588 4.968 4.350 0.049 0.000 0.288 235 T C -0.182 174.434 174.700 -0.140 0.000 0.980 235 T CA -0.181 61.879 62.100 -0.067 0.000 1.071 235 T CB 1.160 70.016 68.868 -0.020 0.000 0.941 235 T HN 0.733 nan 8.240 nan 0.000 0.487 236 V N 4.669 124.445 119.914 -0.230 0.000 2.448 236 V HA 0.568 4.718 4.120 0.049 0.000 0.295 236 V C -0.536 175.492 176.094 -0.110 0.000 1.025 236 V CA -0.845 61.260 62.300 -0.324 0.000 0.859 236 V CB 1.510 32.836 31.823 -0.828 0.000 0.988 236 V HN 0.697 nan 8.190 nan 0.000 0.431 237 L N 4.474 125.692 121.223 -0.009 0.000 2.356 237 L HA 0.616 4.986 4.340 0.049 0.000 0.277 237 L C -0.432 176.508 176.870 0.116 0.000 0.996 237 L CA 0.019 54.880 54.840 0.035 0.000 0.822 237 L CB 1.841 43.854 42.059 -0.078 0.000 1.256 237 L HN 0.789 nan 8.230 nan 0.000 0.413 238 Q N 5.366 125.242 119.800 0.126 0.000 2.307 238 Q HA 0.557 4.927 4.340 0.049 0.000 0.262 238 Q C -1.560 174.531 176.000 0.152 0.000 0.961 238 Q CA -0.553 55.355 55.803 0.176 0.000 0.882 238 Q CB 1.452 30.306 28.738 0.193 0.000 1.264 238 Q HN 0.751 nan 8.270 nan 0.000 0.446 239 M N 3.586 123.276 119.600 0.150 0.000 2.181 239 M HA 0.315 4.824 4.480 0.049 0.000 0.323 239 M C -1.247 175.141 176.300 0.146 0.000 1.004 239 M CA -0.840 54.512 55.300 0.088 0.000 0.941 239 M CB 1.645 34.105 32.600 -0.233 0.000 1.579 239 M HN 0.598 nan 8.290 nan 0.000 0.427 240 D N 2.300 122.814 120.400 0.189 0.000 2.341 240 D HA 0.253 4.923 4.640 0.049 0.000 0.245 240 D C -0.873 175.514 176.300 0.145 0.000 1.106 240 D CA 0.459 54.557 54.000 0.163 0.000 0.905 240 D CB 0.729 41.648 40.800 0.199 0.000 1.202 240 D HN 0.309 nan 8.370 nan 0.000 0.426 241 Y N -0.218 120.298 120.300 0.361 0.000 2.354 241 Y HA 0.088 4.663 4.550 0.042 0.000 0.322 241 Y C 1.973 177.984 175.900 0.185 0.000 1.253 241 Y CA -0.628 57.629 58.100 0.262 0.000 1.272 241 Y CB 0.989 39.563 38.460 0.189 0.000 1.255 241 Y HN 0.296 nan 8.280 nan 0.000 0.500 242 S N -0.248 115.629 115.700 0.295 0.000 2.537 242 S HA -0.060 4.440 4.470 0.049 0.000 0.240 242 S C 0.252 174.943 174.600 0.152 0.000 0.981 242 S CA 0.635 58.945 58.200 0.183 0.000 0.948 242 S CB -0.259 63.021 63.200 0.133 0.000 0.759 242 S HN 0.524 nan 8.310 nan 0.000 0.531 243 K N 0.708 121.215 120.400 0.178 0.000 2.616 243 K HA 0.366 4.716 4.320 0.049 0.000 0.255 243 K C -0.289 176.415 176.600 0.173 0.000 0.995 243 K CA 0.073 56.445 56.287 0.142 0.000 0.860 243 K CB 0.434 32.991 32.500 0.095 0.000 1.264 243 K HN -0.086 nan 8.250 nan 0.000 0.451 244 N N 1.287 120.082 118.700 0.159 0.000 2.900 244 N HA -0.232 4.538 4.740 0.049 0.000 0.240 244 N C -1.517 174.104 175.510 0.185 0.000 0.953 244 N CA 1.796 54.937 53.050 0.152 0.000 0.950 244 N CB -0.827 37.745 38.487 0.140 0.000 1.102 244 N HN 0.799 nan 8.380 nan 0.000 0.593 245 A N -0.876 122.102 122.820 0.264 0.000 2.572 245 A HA 0.788 5.138 4.320 0.049 0.000 0.295 245 A C -1.008 176.862 177.584 0.476 0.000 1.072 245 A CA -0.251 52.002 52.037 0.359 0.000 0.691 245 A CB 1.233 20.508 19.000 0.458 0.000 1.291 245 A HN 0.831 nan 8.150 nan 0.000 0.404 246 L N -1.959 119.525 121.223 0.434 0.000 2.568 246 L HA 1.030 5.399 4.340 0.049 0.000 0.257 246 L C -0.423 176.633 176.870 0.309 0.000 1.024 246 L CA -0.656 54.366 54.840 0.305 0.000 0.854 246 L CB 1.590 43.755 42.059 0.176 0.000 1.460 246 L HN 1.411 nan 8.230 nan 0.000 0.409 247 A N 1.530 124.482 122.820 0.219 0.000 2.342 247 A HA 0.871 5.220 4.320 0.049 0.000 0.323 247 A C -1.404 176.269 177.584 0.148 0.000 1.125 247 A CA -0.475 51.687 52.037 0.208 0.000 0.785 247 A CB 1.378 20.585 19.000 0.344 0.000 1.221 247 A HN 0.725 nan 8.150 nan 0.000 0.463 248 L N 2.176 123.421 121.223 0.036 0.000 2.313 248 L HA 0.684 5.053 4.340 0.049 0.000 0.283 248 L C -1.453 175.380 176.870 -0.062 0.000 1.013 248 L CA -0.305 54.583 54.840 0.081 0.000 0.816 248 L CB 0.784 42.923 42.059 0.134 0.000 1.236 248 L HN 0.569 nan 8.230 nan 0.000 0.419 249 F N 4.344 124.327 119.950 0.056 0.000 2.427 249 F HA 0.543 5.096 4.527 0.043 0.000 0.346 249 F C 0.014 175.818 175.800 0.006 0.000 1.120 249 F CA -0.784 57.252 58.000 0.060 0.000 1.033 249 F CB 1.638 40.659 39.000 0.035 0.000 1.126 249 F HN 0.015 nan 8.300 nan 0.000 0.462 250 V N 5.384 125.400 119.914 0.170 0.000 2.334 250 V HA 0.351 4.500 4.120 0.049 0.000 0.281 250 V C -0.771 175.389 176.094 0.109 0.000 1.016 250 V CA -0.632 61.719 62.300 0.086 0.000 0.832 250 V CB 1.547 33.453 31.823 0.138 0.000 0.999 250 V HN 0.517 nan 8.190 nan 0.000 0.439 251 L N 9.228 130.489 121.223 0.063 0.000 2.313 251 L HA 0.650 5.020 4.340 0.049 0.000 0.273 251 L C -2.494 174.398 176.870 0.035 0.000 1.028 251 L CA -1.675 53.198 54.840 0.056 0.000 0.871 251 L CB 1.489 43.568 42.059 0.034 0.000 1.242 251 L HN 0.371 nan 8.230 nan 0.000 0.434 252 P HA 0.117 nan 4.420 nan 0.000 0.272 252 P C -0.775 176.538 177.300 0.022 0.000 1.223 252 P CA -0.206 62.921 63.100 0.045 0.000 0.784 252 P CB 0.505 32.242 31.700 0.062 0.000 0.923 253 K N 1.085 121.496 120.400 0.019 0.000 2.286 253 K HA -0.011 4.339 4.320 0.049 0.000 0.256 253 K C 0.511 177.114 176.600 0.005 0.000 0.999 253 K CA -0.109 56.182 56.287 0.006 0.000 0.908 253 K CB 0.173 32.678 32.500 0.009 0.000 0.981 253 K HN 0.501 nan 8.250 nan 0.000 0.500 254 E N 0.359 120.555 120.200 -0.007 0.000 2.694 254 E HA -0.143 4.237 4.350 0.049 0.000 0.250 254 E C 0.554 177.156 176.600 0.003 0.000 0.963 254 E CA 0.937 57.332 56.400 -0.009 0.000 0.949 254 E CB -0.205 29.485 29.700 -0.016 0.000 0.911 254 E HN 0.733 nan 8.360 nan 0.000 0.500 255 G N 4.069 112.874 108.800 0.009 0.000 2.159 255 G HA2 -0.261 3.729 3.960 0.049 0.000 0.256 255 G HA3 -0.261 3.729 3.960 0.049 0.000 0.256 255 G C 0.578 175.494 174.900 0.026 0.000 0.977 255 G CA 0.383 45.493 45.100 0.017 0.000 0.652 255 G HN 0.576 nan 8.290 nan 0.000 0.531 256 Q N -1.085 118.734 119.800 0.031 0.000 2.194 256 Q HA 0.358 4.728 4.340 0.049 0.000 0.214 256 Q C 2.083 178.117 176.000 0.056 0.000 0.838 256 Q CA 0.469 56.296 55.803 0.039 0.000 0.972 256 Q CB 0.263 29.023 28.738 0.036 0.000 1.131 256 Q HN 0.593 nan 8.270 nan 0.000 0.498 257 M N 1.428 121.067 119.600 0.065 0.000 2.080 257 M HA -0.193 4.317 4.480 0.049 0.000 0.260 257 M C 1.871 178.231 176.300 0.101 0.000 1.068 257 M CA 1.882 57.237 55.300 0.092 0.000 1.109 257 M CB -0.181 32.481 32.600 0.104 0.000 1.342 257 M HN 0.240 nan 8.290 nan 0.000 0.405 258 E N -0.924 119.327 120.200 0.084 0.000 2.058 258 E HA -0.193 4.187 4.350 0.049 0.000 0.194 258 E C 1.800 178.442 176.600 0.069 0.000 0.997 258 E CA 1.807 58.257 56.400 0.082 0.000 0.801 258 E CB -0.125 29.611 29.700 0.061 0.000 0.746 258 E HN 0.616 nan 8.360 nan 0.000 0.450 259 S N -0.097 115.635 115.700 0.053 0.000 2.368 259 S HA -0.130 4.370 4.470 0.049 0.000 0.225 259 S C 2.031 176.653 174.600 0.036 0.000 1.030 259 S CA 1.099 59.322 58.200 0.039 0.000 0.999 259 S CB -0.117 63.103 63.200 0.033 0.000 0.844 259 S HN 0.153 nan 8.310 nan 0.000 0.459 260 V N 1.991 121.938 119.914 0.054 0.000 2.343 260 V HA -0.183 3.967 4.120 0.049 0.000 0.247 260 V C 2.295 178.405 176.094 0.026 0.000 1.051 260 V CA 1.685 64.017 62.300 0.053 0.000 1.036 260 V CB -0.688 31.190 31.823 0.092 0.000 0.654 260 V HN 0.496 nan 8.190 nan 0.000 0.451 261 E N 0.370 120.619 120.200 0.081 0.000 2.110 261 E HA -0.191 4.188 4.350 0.049 0.000 0.193 261 E C 2.271 178.913 176.600 0.071 0.000 0.988 261 E CA 1.292 57.770 56.400 0.128 0.000 0.804 261 E CB -0.334 29.544 29.700 0.296 0.000 0.745 261 E HN 0.610 nan 8.360 nan 0.000 0.458 262 A N 1.109 123.956 122.820 0.045 0.000 1.969 262 A HA 0.003 4.353 4.320 0.049 0.000 0.218 262 A C 2.266 179.824 177.584 -0.045 0.000 1.169 262 A CA 1.442 53.487 52.037 0.014 0.000 0.635 262 A CB -0.273 18.737 19.000 0.016 0.000 0.810 262 A HN 0.276 nan 8.150 nan 0.000 0.445 263 A N -1.307 121.466 122.820 -0.078 0.000 2.081 263 A HA 0.332 4.681 4.320 0.049 0.000 0.214 263 A C 1.051 178.471 177.584 -0.273 0.000 1.158 263 A CA 0.080 52.035 52.037 -0.136 0.000 0.724 263 A CB -0.258 18.681 19.000 -0.102 0.000 0.826 263 A HN 0.382 nan 8.150 nan 0.000 0.463 264 M N 1.478 120.847 119.600 -0.384 0.000 2.260 264 M HA 0.218 4.728 4.480 0.049 0.000 0.348 264 M C 0.389 176.159 176.300 -0.882 0.000 1.342 264 M CA 0.520 55.326 55.300 -0.824 0.000 1.040 264 M CB -0.292 31.598 32.600 -1.183 0.000 1.810 264 M HN 0.532 nan 8.290 nan 0.000 0.453 265 S N 0.731 115.894 115.700 -0.894 0.000 2.672 265 S HA 0.430 4.929 4.470 0.049 0.000 0.271 265 S C 0.687 175.149 174.600 -0.230 0.000 1.171 265 S CA -0.204 57.761 58.200 -0.392 0.000 0.817 265 S CB 0.872 63.945 63.200 -0.212 0.000 1.150 265 S HN 0.661 nan 8.310 nan 0.000 0.478 266 S N 0.856 116.564 115.700 0.014 0.000 2.383 266 S HA -0.203 4.297 4.470 0.049 0.000 0.229 266 S C 1.646 176.180 174.600 -0.110 0.000 1.030 266 S CA 1.476 59.679 58.200 0.005 0.000 1.002 266 S CB -0.791 62.419 63.200 0.017 0.000 0.829 266 S HN 0.792 nan 8.310 nan 0.000 0.467 267 K N 1.124 121.437 120.400 -0.145 0.000 2.103 267 K HA -0.106 4.244 4.320 0.049 0.000 0.207 267 K C 1.991 178.430 176.600 -0.268 0.000 1.048 267 K CA 1.749 57.936 56.287 -0.167 0.000 0.930 267 K CB -0.542 31.873 32.500 -0.141 0.000 0.716 267 K HN 0.522 nan 8.250 nan 0.000 0.444 268 T N 1.661 115.965 114.554 -0.417 0.000 2.777 268 T HA -0.095 4.285 4.350 0.049 0.000 0.266 268 T C 1.746 175.959 174.700 -0.812 0.000 1.040 268 T CA 1.187 62.849 62.100 -0.731 0.000 1.141 268 T CB -0.102 68.170 68.868 -0.993 0.000 0.868 268 T HN 0.157 nan 8.240 nan 0.000 0.444 269 L N 0.459 121.388 121.223 -0.491 0.000 2.093 269 L HA -0.055 4.314 4.340 0.049 0.000 0.208 269 L C 2.641 179.446 176.870 -0.107 0.000 1.085 269 L CA 1.335 56.043 54.840 -0.221 0.000 0.755 269 L CB -0.548 41.483 42.059 -0.048 0.000 0.904 269 L HN 0.245 nan 8.230 nan 0.000 0.435 270 K N 0.405 120.729 120.400 -0.128 0.000 2.097 270 K HA -0.226 4.124 4.320 0.049 0.000 0.206 270 K C 2.158 178.723 176.600 -0.059 0.000 1.049 270 K CA 1.344 57.581 56.287 -0.083 0.000 0.933 270 K CB -0.094 32.355 32.500 -0.086 0.000 0.717 270 K HN 0.223 nan 8.250 nan 0.000 0.442 271 K N 0.252 120.590 120.400 -0.104 0.000 2.025 271 K HA -0.157 4.193 4.320 0.049 0.000 0.207 271 K C 1.758 178.428 176.600 0.117 0.000 1.049 271 K CA 1.256 57.520 56.287 -0.037 0.000 0.933 271 K CB -0.045 32.390 32.500 -0.109 0.000 0.714 271 K HN 0.130 nan 8.250 nan 0.000 0.438 272 W N 1.822 123.104 121.300 -0.030 0.000 2.363 272 W HA -0.090 4.599 4.660 0.048 0.000 0.296 272 W C 1.952 178.453 176.519 -0.030 0.000 1.212 272 W CA 1.067 58.399 57.345 -0.021 0.000 1.260 272 W CB -1.489 27.964 29.460 -0.012 0.000 1.131 272 W HN 0.358 nan 8.180 nan 0.000 0.530 273 N N 0.597 119.396 118.700 0.164 0.000 2.137 273 N HA -0.209 4.561 4.740 0.049 0.000 0.190 273 N C 1.803 177.329 175.510 0.028 0.000 1.017 273 N CA 2.063 55.144 53.050 0.050 0.000 0.859 273 N CB -0.191 38.295 38.487 -0.002 0.000 1.002 273 N HN 0.088 nan 8.380 nan 0.000 0.428 274 R N -0.505 120.023 120.500 0.046 0.000 2.075 274 R HA 0.093 4.463 4.340 0.049 0.000 0.226 274 R C 2.044 178.376 176.300 0.054 0.000 1.114 274 R CA 1.026 57.148 56.100 0.037 0.000 0.972 274 R CB -0.221 30.096 30.300 0.029 0.000 0.869 274 R HN 0.274 nan 8.270 nan 0.000 0.437 275 L N 0.849 122.124 121.223 0.086 0.000 2.270 275 L HA 0.070 4.440 4.340 0.049 0.000 0.210 275 L C 0.644 177.543 176.870 0.048 0.000 1.104 275 L CA -0.029 54.853 54.840 0.071 0.000 0.804 275 L CB -0.090 42.031 42.059 0.102 0.000 0.937 275 L HN 0.099 nan 8.230 nan 0.000 0.450 276 L N 1.155 122.419 121.223 0.069 0.000 2.540 276 L HA -0.028 4.341 4.340 0.049 0.000 0.276 276 L C 0.204 177.190 176.870 0.194 0.000 1.212 276 L CA 0.702 55.595 54.840 0.089 0.000 0.893 276 L CB 0.249 42.365 42.059 0.096 0.000 1.138 276 L HN 0.235 nan 8.230 nan 0.000 0.491 277 Q N 3.839 123.700 119.800 0.102 0.000 2.347 277 Q HA 0.294 4.663 4.340 0.049 0.000 0.271 277 Q C -1.055 174.842 176.000 -0.171 0.000 1.064 277 Q CA -0.944 54.872 55.803 0.021 0.000 0.800 277 Q CB 2.156 30.843 28.738 -0.085 0.000 1.304 277 Q HN 0.425 nan 8.270 nan 0.000 0.438 278 K N 1.672 121.789 120.400 -0.472 0.000 2.297 278 K HA 0.605 4.954 4.320 0.049 0.000 0.286 278 K C -0.706 175.692 176.600 -0.338 0.000 1.053 278 K CA 0.088 55.994 56.287 -0.634 0.000 0.940 278 K CB 0.713 32.566 32.500 -1.078 0.000 1.019 278 K HN 0.740 nan 8.250 nan 0.000 0.475 279 G N 3.246 111.937 108.800 -0.183 0.000 2.608 279 G HA2 0.243 4.232 3.960 0.049 0.000 0.291 279 G HA3 0.243 4.232 3.960 0.049 0.000 0.291 279 G C -1.813 172.992 174.900 -0.158 0.000 1.425 279 G CA -1.125 43.867 45.100 -0.179 0.000 0.787 279 G HN 0.613 nan 8.290 nan 0.000 0.484 280 W N 0.029 121.314 121.300 -0.025 0.000 2.264 280 W HA 0.441 5.138 4.660 0.062 0.000 0.331 280 W C 0.113 176.578 176.519 -0.089 0.000 1.364 280 W CA -0.096 57.205 57.345 -0.073 0.000 1.253 280 W CB 0.961 30.384 29.460 -0.062 0.000 1.215 280 W HN 0.192 nan 8.180 nan 0.000 0.561 281 V N 3.138 123.159 119.914 0.178 0.000 2.733 281 V HA 0.066 4.215 4.120 0.049 0.000 0.306 281 V C -0.767 175.391 176.094 0.107 0.000 1.084 281 V CA -0.966 61.365 62.300 0.052 0.000 0.905 281 V CB 1.994 33.794 31.823 -0.038 0.000 1.010 281 V HN 0.320 nan 8.190 nan 0.000 0.424 282 D N 3.719 124.165 120.400 0.077 0.000 2.393 282 D HA 0.373 5.042 4.640 0.049 0.000 0.232 282 D C -0.691 175.648 176.300 0.065 0.000 1.192 282 D CA -0.014 54.035 54.000 0.082 0.000 0.882 282 D CB 0.992 41.881 40.800 0.150 0.000 1.038 282 D HN 0.363 nan 8.370 nan 0.000 0.499 283 L N 4.721 125.930 121.223 -0.022 0.000 2.307 283 L HA 0.572 4.942 4.340 0.049 0.000 0.284 283 L C -1.458 175.311 176.870 -0.167 0.000 1.023 283 L CA -0.446 54.370 54.840 -0.040 0.000 0.810 283 L CB 0.835 42.844 42.059 -0.084 0.000 1.231 283 L HN 0.153 nan 8.230 nan 0.000 0.423 284 F N 4.832 124.796 119.950 0.024 0.000 2.477 284 F HA 0.664 5.224 4.527 0.054 0.000 0.335 284 F C -0.422 175.320 175.800 -0.097 0.000 1.130 284 F CA -0.788 57.208 58.000 -0.006 0.000 0.948 284 F CB 1.987 40.945 39.000 -0.069 0.000 1.154 284 F HN 0.107 nan 8.300 nan 0.000 0.439 285 V N 4.629 124.530 119.914 -0.022 0.000 2.638 285 V HA 0.472 4.621 4.120 0.049 0.000 0.306 285 V C -2.316 173.724 176.094 -0.090 0.000 1.052 285 V CA -2.070 60.133 62.300 -0.163 0.000 0.885 285 V CB 2.367 33.926 31.823 -0.440 0.000 0.999 285 V HN 0.446 nan 8.190 nan 0.000 0.424 286 P HA 0.210 nan 4.420 nan 0.000 0.275 286 P C -1.057 176.365 177.300 0.203 0.000 1.228 286 P CA -0.487 62.676 63.100 0.106 0.000 0.786 286 P CB 1.092 32.816 31.700 0.040 0.000 0.927 287 K N 3.631 124.111 120.400 0.134 0.000 2.211 287 K HA 0.497 4.846 4.320 0.049 0.000 0.275 287 K C -0.839 175.889 176.600 0.212 0.000 1.024 287 K CA -0.463 55.880 56.287 0.093 0.000 0.887 287 K CB 0.063 32.583 32.500 0.032 0.000 1.084 287 K HN 0.544 nan 8.250 nan 0.000 0.463 288 F N -0.728 119.166 119.950 -0.094 0.000 2.807 288 F HA 0.489 5.046 4.527 0.049 0.000 0.316 288 F C -1.698 174.086 175.800 -0.028 0.000 1.162 288 F CA -0.997 56.970 58.000 -0.055 0.000 0.910 288 F CB 1.176 40.114 39.000 -0.103 0.000 1.314 288 F HN 0.233 nan 8.300 nan 0.000 0.454 289 S N 1.579 117.314 115.700 0.059 0.000 2.536 289 S HA 0.869 5.368 4.470 0.049 0.000 0.287 289 S C -0.887 173.773 174.600 0.100 0.000 1.101 289 S CA -0.634 57.555 58.200 -0.019 0.000 0.950 289 S CB 1.796 65.052 63.200 0.094 0.000 1.056 289 S HN 0.893 nan 8.310 nan 0.000 0.481 290 I N -1.043 119.533 120.570 0.011 0.000 3.074 290 I HA 0.934 5.134 4.170 0.049 0.000 0.310 290 I C -0.692 175.416 176.117 -0.014 0.000 1.153 290 I CA -0.697 60.629 61.300 0.042 0.000 0.993 290 I CB 2.239 40.308 38.000 0.116 0.000 1.237 290 I HN 0.535 nan 8.210 nan 0.000 0.443 291 S N 1.736 117.460 115.700 0.040 0.000 2.546 291 S HA 0.931 5.431 4.470 0.049 0.000 0.274 291 S C -1.176 173.472 174.600 0.080 0.000 1.121 291 S CA -0.128 58.110 58.200 0.064 0.000 0.887 291 S CB 1.813 65.030 63.200 0.028 0.000 1.094 291 S HN 1.239 nan 8.310 nan 0.000 0.474 292 A N 2.045 124.929 122.820 0.106 0.000 2.549 292 A HA 0.875 5.225 4.320 0.049 0.000 0.297 292 A C -0.493 176.984 177.584 -0.178 0.000 1.061 292 A CA -0.591 51.419 52.037 -0.045 0.000 0.690 292 A CB 1.607 20.662 19.000 0.092 0.000 1.287 292 A HN 1.157 nan 8.150 nan 0.000 0.402 293 T N -1.218 113.051 114.554 -0.476 0.000 2.900 293 T HA 0.762 5.142 4.350 0.049 0.000 0.295 293 T C -1.289 172.941 174.700 -0.783 0.000 1.044 293 T CA -0.474 61.389 62.100 -0.396 0.000 0.995 293 T CB 1.072 69.829 68.868 -0.186 0.000 1.072 293 T HN 0.529 nan 8.240 nan 0.000 0.473 294 Y N 0.464 120.749 120.300 -0.026 0.000 2.386 294 Y HA 0.453 5.033 4.550 0.049 0.000 0.334 294 Y C -0.341 175.592 175.900 0.054 0.000 1.002 294 Y CA -1.142 56.920 58.100 -0.063 0.000 1.068 294 Y CB 1.831 40.189 38.460 -0.171 0.000 1.203 294 Y HN 0.707 nan 8.280 nan 0.000 0.443 295 D N 3.823 124.319 120.400 0.161 0.000 2.339 295 D HA 0.206 4.876 4.640 0.049 0.000 0.241 295 D C 0.038 176.453 176.300 0.192 0.000 1.183 295 D CA 0.265 54.364 54.000 0.164 0.000 0.859 295 D CB 1.084 41.945 40.800 0.102 0.000 1.067 295 D HN 0.716 nan 8.370 nan 0.000 0.484 296 L N 3.175 124.526 121.223 0.213 0.000 2.664 296 L HA 0.237 4.607 4.340 0.049 0.000 0.233 296 L C 2.321 179.292 176.870 0.169 0.000 1.113 296 L CA 0.002 54.964 54.840 0.204 0.000 0.896 296 L CB 0.346 42.538 42.059 0.221 0.000 1.163 296 L HN 0.508 nan 8.230 nan 0.000 0.497 297 G N 0.892 109.786 108.800 0.157 0.000 2.631 297 G HA2 -0.389 3.601 3.960 0.049 0.000 0.219 297 G HA3 -0.389 3.601 3.960 0.049 0.000 0.219 297 G C 1.684 176.595 174.900 0.019 0.000 1.214 297 G CA 1.168 46.352 45.100 0.140 0.000 0.785 297 G HN 0.439 nan 8.290 nan 0.000 0.596 298 A N -0.531 122.277 122.820 -0.020 0.000 1.930 298 A HA 0.040 4.390 4.320 0.049 0.000 0.217 298 A C 2.536 180.116 177.584 -0.008 0.000 1.175 298 A CA 2.443 54.443 52.037 -0.062 0.000 0.627 298 A CB -0.862 18.115 19.000 -0.038 0.000 0.815 298 A HN 0.346 nan 8.150 nan 0.000 0.443 299 T N 0.607 115.188 114.554 0.044 0.000 2.708 299 T HA -0.106 4.273 4.350 0.049 0.000 0.266 299 T C 1.794 176.528 174.700 0.056 0.000 1.037 299 T CA 1.560 63.688 62.100 0.047 0.000 1.146 299 T CB -0.392 68.522 68.868 0.077 0.000 0.865 299 T HN 0.382 nan 8.240 nan 0.000 0.435 300 L N 0.455 121.746 121.223 0.113 0.000 2.093 300 L HA -0.039 4.331 4.340 0.049 0.000 0.208 300 L C 2.439 179.417 176.870 0.181 0.000 1.085 300 L CA 0.582 55.520 54.840 0.164 0.000 0.755 300 L CB -0.573 41.621 42.059 0.224 0.000 0.904 300 L HN 0.225 nan 8.230 nan 0.000 0.435 301 L N 0.282 121.597 121.223 0.153 0.000 2.017 301 L HA -0.218 4.152 4.340 0.049 0.000 0.208 301 L C 2.445 179.342 176.870 0.045 0.000 1.073 301 L CA 1.875 56.766 54.840 0.085 0.000 0.745 301 L CB -0.569 41.401 42.059 -0.147 0.000 0.894 301 L HN 0.080 nan 8.230 nan 0.000 0.432 302 K N -1.027 119.383 120.400 0.017 0.000 2.152 302 K HA -0.142 4.207 4.320 0.049 0.000 0.206 302 K C 1.994 178.608 176.600 0.022 0.000 1.048 302 K CA 1.872 58.164 56.287 0.009 0.000 0.933 302 K CB -0.264 32.234 32.500 -0.004 0.000 0.721 302 K HN 0.400 nan 8.250 nan 0.000 0.447 303 M N -1.084 118.540 119.600 0.040 0.000 2.492 303 M HA -0.004 4.505 4.480 0.049 0.000 0.262 303 M C 1.004 177.345 176.300 0.069 0.000 1.090 303 M CA 1.139 56.468 55.300 0.048 0.000 1.110 303 M CB 0.617 33.256 32.600 0.065 0.000 1.407 303 M HN 0.490 nan 8.290 nan 0.000 0.470 304 G N 0.544 109.391 108.800 0.079 0.000 2.273 304 G HA2 -0.098 3.892 3.960 0.049 0.000 0.162 304 G HA3 -0.098 3.892 3.960 0.049 0.000 0.162 304 G C 0.062 175.022 174.900 0.100 0.000 1.006 304 G CA -0.746 44.402 45.100 0.079 0.000 0.704 304 G HN 0.335 nan 8.290 nan 0.000 0.487 305 I N 2.115 122.764 120.570 0.131 0.000 2.311 305 I HA 0.226 4.426 4.170 0.049 0.000 0.297 305 I C 1.329 177.585 176.117 0.232 0.000 1.131 305 I CA 0.191 61.580 61.300 0.149 0.000 1.289 305 I CB 0.822 38.904 38.000 0.136 0.000 1.446 305 I HN 0.239 nan 8.210 nan 0.000 0.524 306 Q N 2.334 122.236 119.800 0.169 0.000 2.514 306 Q HA 0.013 4.383 4.340 0.049 0.000 0.208 306 Q C 1.492 177.540 176.000 0.080 0.000 0.938 306 Q CA 0.439 56.320 55.803 0.129 0.000 0.892 306 Q CB 0.242 28.992 28.738 0.020 0.000 1.050 306 Q HN 0.650 nan 8.270 nan 0.000 0.595 307 H N 0.872 119.968 119.070 0.044 0.000 2.457 307 H HA 0.017 4.603 4.556 0.049 0.000 0.294 307 H C 1.883 177.199 175.328 -0.019 0.000 1.064 307 H CA 1.217 57.263 56.048 -0.003 0.000 1.330 307 H CB 0.051 29.772 29.762 -0.068 0.000 1.395 307 H HN 0.348 nan 8.280 nan 0.000 0.541 308 A N 0.090 122.944 122.820 0.056 0.000 1.978 308 A HA -0.217 4.133 4.320 0.049 0.000 0.220 308 A C 1.389 178.983 177.584 0.017 0.000 1.170 308 A CA 1.459 53.523 52.037 0.044 0.000 0.636 308 A CB -0.673 18.305 19.000 -0.037 0.000 0.810 308 A HN 0.476 nan 8.150 nan 0.000 0.448 309 Y N 0.630 120.982 120.300 0.086 0.000 2.523 309 Y HA 0.103 4.682 4.550 0.049 0.000 0.279 309 Y C 1.734 177.647 175.900 0.022 0.000 1.139 309 Y CA 0.327 58.452 58.100 0.043 0.000 1.296 309 Y CB -0.086 38.381 38.460 0.010 0.000 1.045 309 Y HN 0.370 nan 8.280 nan 0.000 0.538 310 S N 0.013 115.798 115.700 0.142 0.000 2.693 310 S HA 0.085 4.584 4.470 0.049 0.000 0.276 310 S C 1.155 175.796 174.600 0.067 0.000 1.192 310 S CA -0.357 57.883 58.200 0.067 0.000 0.994 310 S CB 1.385 64.572 63.200 -0.022 0.000 1.012 310 S HN 0.496 nan 8.310 nan 0.000 0.550 311 E N 0.645 120.871 120.200 0.044 0.000 2.333 311 E HA -0.133 4.246 4.350 0.049 0.000 0.198 311 E C 0.365 176.992 176.600 0.046 0.000 1.007 311 E CA 0.847 57.272 56.400 0.041 0.000 0.845 311 E CB -0.401 29.315 29.700 0.027 0.000 0.766 311 E HN 0.530 nan 8.360 nan 0.000 0.507 312 N N 0.959 119.694 118.700 0.057 0.000 2.321 312 N HA 0.211 4.981 4.740 0.049 0.000 0.242 312 N C -0.747 174.806 175.510 0.072 0.000 1.141 312 N CA 0.247 53.337 53.050 0.067 0.000 0.864 312 N CB 0.977 39.518 38.487 0.089 0.000 1.100 312 N HN 0.233 nan 8.380 nan 0.000 0.510 313 A N 0.612 123.471 122.820 0.065 0.000 2.540 313 A HA 0.011 4.360 4.320 0.049 0.000 0.239 313 A C 0.229 177.759 177.584 -0.090 0.000 1.061 313 A CA 0.284 52.328 52.037 0.012 0.000 0.758 313 A CB 0.195 19.292 19.000 0.162 0.000 0.991 313 A HN 0.112 nan 8.150 nan 0.000 0.502 314 D N 2.377 122.582 120.400 -0.325 0.000 2.477 314 D HA 0.401 5.071 4.640 0.049 0.000 0.239 314 D C -1.080 174.886 176.300 -0.557 0.000 1.102 314 D CA -0.163 53.650 54.000 -0.313 0.000 0.901 314 D CB -0.179 40.468 40.800 -0.256 0.000 1.026 314 D HN 0.332 nan 8.370 nan 0.000 0.515 315 F N 1.470 121.368 119.950 -0.088 0.000 2.963 315 F HA 0.160 4.717 4.527 0.049 0.000 0.321 315 F C 1.923 177.648 175.800 -0.125 0.000 1.234 315 F CA -0.386 57.538 58.000 -0.127 0.000 1.296 315 F CB 0.626 39.530 39.000 -0.160 0.000 0.981 315 F HN 0.151 nan 8.300 nan 0.000 0.507 316 S N 0.111 115.804 115.700 -0.012 0.000 2.469 316 S HA -0.126 4.373 4.470 0.049 0.000 0.238 316 S C 2.295 176.886 174.600 -0.016 0.000 0.998 316 S CA 1.154 59.345 58.200 -0.016 0.000 0.957 316 S CB -0.179 63.000 63.200 -0.035 0.000 0.764 316 S HN 0.663 nan 8.310 nan 0.000 0.514 317 G N 0.052 108.842 108.800 -0.017 0.000 2.985 317 G HA2 0.194 4.183 3.960 0.049 0.000 0.209 317 G HA3 0.194 4.183 3.960 0.049 0.000 0.209 317 G C 1.073 175.927 174.900 -0.078 0.000 1.165 317 G CA -0.071 45.026 45.100 -0.005 0.000 0.776 317 G HN 0.429 nan 8.290 nan 0.000 0.541 318 L N -0.019 121.094 121.223 -0.183 0.000 2.433 318 L HA 0.307 4.676 4.340 0.049 0.000 0.200 318 L C 1.252 177.996 176.870 -0.211 0.000 1.059 318 L CA 1.135 55.693 54.840 -0.470 0.000 0.835 318 L CB 0.682 42.406 42.059 -0.559 0.000 1.076 318 L HN 0.262 nan 8.230 nan 0.000 0.481 319 T N -5.027 109.468 114.554 -0.098 0.000 2.906 319 T HA 0.263 4.643 4.350 0.049 0.000 0.295 319 T C 0.503 175.199 174.700 -0.006 0.000 1.075 319 T CA -0.710 61.370 62.100 -0.034 0.000 1.005 319 T CB 1.713 70.565 68.868 -0.026 0.000 1.136 319 T HN 0.074 nan 8.240 nan 0.000 0.498 320 E N 0.590 120.795 120.200 0.009 0.000 2.085 320 E HA -0.166 4.213 4.350 0.049 0.000 0.194 320 E C 1.099 177.705 176.600 0.010 0.000 0.994 320 E CA 1.738 58.145 56.400 0.012 0.000 0.801 320 E CB -0.006 29.704 29.700 0.018 0.000 0.743 320 E HN 0.829 nan 8.360 nan 0.000 0.453 321 D N -0.727 119.680 120.400 0.012 0.000 2.349 321 D HA -0.052 4.618 4.640 0.049 0.000 0.214 321 D C -0.001 176.307 176.300 0.014 0.000 1.063 321 D CA -0.098 53.910 54.000 0.013 0.000 0.847 321 D CB -0.277 40.533 40.800 0.017 0.000 0.933 321 D HN -0.053 nan 8.370 nan 0.000 0.513 322 N N 0.318 119.027 118.700 0.014 0.000 2.714 322 N HA -0.149 4.620 4.740 0.049 0.000 0.253 322 N C 0.699 176.230 175.510 0.035 0.000 1.024 322 N CA 0.866 53.934 53.050 0.029 0.000 0.726 322 N CB -1.366 37.134 38.487 0.022 0.000 0.908 322 N HN 0.403 nan 8.380 nan 0.000 0.542 323 G N -0.742 108.071 108.800 0.021 0.000 3.371 323 G HA2 0.401 4.391 3.960 0.049 0.000 0.248 323 G HA3 0.401 4.391 3.960 0.049 0.000 0.248 323 G C 0.211 175.114 174.900 0.005 0.000 1.161 323 G CA 0.517 45.627 45.100 0.016 0.000 0.796 323 G HN 0.523 nan 8.290 nan 0.000 0.539 324 L N -2.307 118.918 121.223 0.004 0.000 2.359 324 L HA 0.928 5.297 4.340 0.049 0.000 0.256 324 L C -0.800 176.072 176.870 0.005 0.000 1.026 324 L CA -1.602 53.215 54.840 -0.038 0.000 0.828 324 L CB 1.901 43.884 42.059 -0.126 0.000 1.406 324 L HN 0.053 nan 8.230 nan 0.000 0.413 325 K N 0.904 121.282 120.400 -0.036 0.000 2.512 325 K HA 0.687 5.037 4.320 0.049 0.000 0.263 325 K C -1.399 175.141 176.600 -0.100 0.000 0.966 325 K CA -0.959 55.336 56.287 0.014 0.000 0.851 325 K CB 2.202 34.751 32.500 0.082 0.000 1.395 325 K HN 0.653 nan 8.250 nan 0.000 0.440 326 L N 2.111 123.253 121.223 -0.136 0.000 2.456 326 L HA 0.120 4.489 4.340 0.049 0.000 0.272 326 L C 0.739 177.594 176.870 -0.025 0.000 1.189 326 L CA 1.033 55.731 54.840 -0.236 0.000 0.846 326 L CB 1.150 42.910 42.059 -0.498 0.000 1.111 326 L HN 0.984 nan 8.230 nan 0.000 0.475 327 S N 2.036 117.747 115.700 0.018 0.000 2.741 327 S HA 0.417 4.916 4.470 0.049 0.000 0.245 327 S C 0.414 175.125 174.600 0.185 0.000 1.083 327 S CA -0.460 57.823 58.200 0.138 0.000 0.873 327 S CB 0.200 63.422 63.200 0.037 0.000 0.814 327 S HN 0.652 nan 8.310 nan 0.000 0.476 328 N N 0.463 119.213 118.700 0.082 0.000 2.494 328 N HA 0.736 5.506 4.740 0.049 0.000 0.270 328 N C -1.833 173.659 175.510 -0.029 0.000 1.285 328 N CA -0.076 53.030 53.050 0.092 0.000 0.812 328 N CB 2.211 40.768 38.487 0.117 0.000 1.557 328 N HN 0.481 nan 8.380 nan 0.000 0.487 329 A N 0.076 122.945 122.820 0.081 0.000 2.520 329 A HA 0.926 5.276 4.320 0.049 0.000 0.298 329 A C -1.539 176.185 177.584 0.234 0.000 1.051 329 A CA -0.427 51.653 52.037 0.071 0.000 0.690 329 A CB 1.596 20.654 19.000 0.096 0.000 1.281 329 A HN 0.785 nan 8.150 nan 0.000 0.402 330 A N 0.885 123.909 122.820 0.340 0.000 2.604 330 A HA 0.795 5.145 4.320 0.049 0.000 0.295 330 A C -1.404 176.440 177.584 0.433 0.000 1.067 330 A CA -0.364 51.903 52.037 0.385 0.000 0.683 330 A CB 1.280 20.516 19.000 0.394 0.000 1.281 330 A HN 1.769 nan 8.150 nan 0.000 0.407 331 H N 0.405 119.645 119.070 0.282 0.000 2.806 331 H HA 0.748 5.333 4.556 0.048 0.000 0.367 331 H C -0.909 174.579 175.328 0.267 0.000 1.136 331 H CA -0.339 55.884 56.048 0.291 0.000 1.178 331 H CB 1.632 31.585 29.762 0.318 0.000 1.718 331 H HN 0.737 nan 8.280 nan 0.000 0.540 332 K N 3.321 123.563 120.400 -0.264 0.000 2.427 332 K HA 0.816 5.165 4.320 0.049 0.000 0.252 332 K C -1.925 174.511 176.600 -0.273 0.000 0.931 332 K CA -0.776 55.408 56.287 -0.172 0.000 0.793 332 K CB 1.609 34.079 32.500 -0.049 0.000 1.211 332 K HN 0.661 nan 8.250 nan 0.000 0.426 333 A N 2.389 125.207 122.820 -0.003 0.000 2.515 333 A HA 0.720 5.069 4.320 0.049 0.000 0.298 333 A C -1.282 176.519 177.584 0.362 0.000 1.059 333 A CA -0.666 51.498 52.037 0.210 0.000 0.698 333 A CB 1.570 20.757 19.000 0.311 0.000 1.289 333 A HN 0.615 nan 8.150 nan 0.000 0.404 334 V N -0.570 119.554 119.914 0.350 0.000 2.962 334 V HA 0.941 5.090 4.120 0.049 0.000 0.313 334 V C -1.157 174.957 176.094 0.033 0.000 1.099 334 V CA -0.843 61.550 62.300 0.155 0.000 0.971 334 V CB 1.481 33.359 31.823 0.092 0.000 1.028 334 V HN 1.481 nan 8.190 nan 0.000 0.430 335 L N 2.674 123.742 121.223 -0.257 0.000 2.455 335 L HA 0.828 5.197 4.340 0.049 0.000 0.264 335 L C -1.285 175.444 176.870 -0.235 0.000 0.968 335 L CA -0.257 54.356 54.840 -0.378 0.000 0.827 335 L CB 2.096 43.571 42.059 -0.972 0.000 1.317 335 L HN 1.117 nan 8.230 nan 0.000 0.407 336 H N 4.374 123.291 119.070 -0.256 0.000 2.689 336 H HA 0.705 5.290 4.556 0.049 0.000 0.346 336 H C -1.618 173.555 175.328 -0.257 0.000 1.037 336 H CA -0.431 55.452 56.048 -0.275 0.000 1.234 336 H CB 1.360 31.031 29.762 -0.152 0.000 1.572 336 H HN 0.631 nan 8.280 nan 0.000 0.524 337 I N 5.241 125.198 120.570 -1.021 0.000 2.436 337 I HA 0.569 4.769 4.170 0.049 0.000 0.289 337 I C 0.374 176.120 176.117 -0.617 0.000 1.010 337 I CA -0.305 60.654 61.300 -0.569 0.000 1.098 337 I CB 1.779 39.614 38.000 -0.275 0.000 1.266 337 I HN 0.780 nan 8.210 nan 0.000 0.434 338 G N 3.667 112.342 108.800 -0.208 0.000 3.021 338 G HA2 0.331 4.321 3.960 0.049 0.000 0.290 338 G HA3 0.331 4.321 3.960 0.049 0.000 0.290 338 G C -0.036 175.035 174.900 0.286 0.000 1.291 338 G CA -0.166 44.940 45.100 0.010 0.000 0.834 338 G HN 0.501 nan 8.290 nan 0.000 0.564 339 E N -0.246 120.107 120.200 0.256 0.000 2.150 339 E HA 0.004 4.383 4.350 0.049 0.000 0.193 339 E C 2.178 179.122 176.600 0.572 0.000 0.985 339 E CA 1.110 57.750 56.400 0.400 0.000 0.814 339 E CB 0.126 29.996 29.700 0.283 0.000 0.752 339 E HN 0.431 nan 8.360 nan 0.000 0.466 340 K N -0.979 119.644 120.400 0.371 0.000 2.211 340 K HA 0.202 4.551 4.320 0.049 0.000 0.201 340 K C 0.957 177.634 176.600 0.128 0.000 1.052 340 K CA 0.753 57.200 56.287 0.266 0.000 0.973 340 K CB 0.706 33.288 32.500 0.138 0.000 0.766 340 K HN 0.167 nan 8.250 nan 0.000 0.466 341 G N -0.376 108.357 108.800 -0.112 0.000 2.452 341 G HA2 0.080 4.070 3.960 0.049 0.000 0.224 341 G HA3 0.080 4.070 3.960 0.049 0.000 0.224 341 G C -1.395 173.164 174.900 -0.568 0.000 1.208 341 G CA -0.722 43.890 45.100 -0.814 0.000 0.946 341 G HN -0.059 nan 8.290 nan 0.000 0.481 342 T N 0.438 114.712 114.554 -0.468 0.000 2.912 342 T HA 0.654 5.034 4.350 0.049 0.000 0.299 342 T C -1.262 173.318 174.700 -0.200 0.000 1.052 342 T CA -0.401 61.566 62.100 -0.221 0.000 0.996 342 T CB 2.291 71.138 68.868 -0.035 0.000 1.070 342 T HN 0.625 nan 8.240 nan 0.000 0.465 343 E N 1.189 121.353 120.200 -0.060 0.000 2.241 343 E HA 0.685 5.065 4.350 0.049 0.000 0.263 343 E C -1.413 175.216 176.600 0.048 0.000 0.882 343 E CA -0.719 55.649 56.400 -0.054 0.000 0.769 343 E CB 1.181 30.873 29.700 -0.014 0.000 1.185 343 E HN 0.796 nan 8.360 nan 0.000 0.415 344 A N 2.707 125.590 122.820 0.105 0.000 2.498 344 A HA 0.966 5.316 4.320 0.049 0.000 0.298 344 A C -1.411 176.284 177.584 0.185 0.000 1.075 344 A CA -0.129 52.023 52.037 0.191 0.000 0.714 344 A CB 1.896 21.076 19.000 0.300 0.000 1.299 344 A HN 0.682 nan 8.150 nan 0.000 0.407 345 A N -0.101 122.869 122.820 0.251 0.000 2.606 345 A HA 0.950 5.300 4.320 0.049 0.000 0.293 345 A C -0.282 177.450 177.584 0.247 0.000 1.082 345 A CA -0.041 52.148 52.037 0.252 0.000 0.685 345 A CB 1.467 20.633 19.000 0.276 0.000 1.284 345 A HN 2.407 nan 8.150 nan 0.000 0.408 346 G N -1.060 107.878 108.800 0.229 0.000 2.692 346 G HA2 0.908 4.897 3.960 0.049 0.000 0.291 346 G HA3 0.908 4.897 3.960 0.049 0.000 0.291 346 G C -0.978 174.052 174.900 0.216 0.000 1.423 346 G CA 0.172 45.380 45.100 0.180 0.000 0.843 346 G HN 2.115 nan 8.290 nan 0.000 0.486 347 A N 0.114 123.022 122.820 0.147 0.000 2.547 347 A HA 0.756 5.106 4.320 0.049 0.000 0.297 347 A C -1.171 176.636 177.584 0.372 0.000 1.056 347 A CA -0.592 51.607 52.037 0.270 0.000 0.688 347 A CB 2.101 21.239 19.000 0.231 0.000 1.282 347 A HN 1.197 nan 8.150 nan 0.000 0.400 348 M N 2.327 122.189 119.600 0.437 0.000 2.311 348 M HA 0.729 5.238 4.480 0.049 0.000 0.325 348 M C -1.574 174.969 176.300 0.404 0.000 1.061 348 M CA -1.031 54.541 55.300 0.453 0.000 0.957 348 M CB 0.944 33.752 32.600 0.347 0.000 1.646 348 M HN 0.694 nan 8.290 nan 0.000 0.434 349 F N 6.289 126.368 119.950 0.216 0.000 2.467 349 F HA 0.747 5.303 4.527 0.049 0.000 0.336 349 F C -2.062 173.820 175.800 0.138 0.000 1.123 349 F CA -0.781 57.321 58.000 0.170 0.000 0.964 349 F CB 0.981 40.066 39.000 0.142 0.000 1.136 349 F HN 0.516 nan 8.300 nan 0.000 0.447 350 L N 6.040 127.034 121.223 -0.381 0.000 2.333 350 L HA 0.459 4.828 4.340 0.049 0.000 0.280 350 L C -0.643 175.819 176.870 -0.680 0.000 1.004 350 L CA -0.638 53.908 54.840 -0.490 0.000 0.820 350 L CB 1.911 43.841 42.059 -0.215 0.000 1.247 350 L HN 0.649 nan 8.230 nan 0.000 0.416 351 E N 2.525 122.284 120.200 -0.735 0.000 2.179 351 E HA 0.747 5.127 4.350 0.049 0.000 0.275 351 E C -1.299 175.133 176.600 -0.280 0.000 0.945 351 E CA -0.607 55.501 56.400 -0.487 0.000 0.792 351 E CB 2.054 31.524 29.700 -0.383 0.000 1.125 351 E HN 0.679 nan 8.360 nan 0.000 0.397 352 A N 4.708 127.386 122.820 -0.237 0.000 2.401 352 A HA 0.718 5.067 4.320 0.049 0.000 0.310 352 A C -0.583 176.893 177.584 -0.180 0.000 1.075 352 A CA -0.799 51.110 52.037 -0.213 0.000 0.746 352 A CB 0.738 19.583 19.000 -0.259 0.000 1.277 352 A HN 0.664 nan 8.150 nan 0.000 0.425 353 I N -1.643 118.854 120.570 -0.122 0.000 3.206 353 I HA 0.723 4.922 4.170 0.049 0.000 0.313 353 I C -2.928 173.155 176.117 -0.057 0.000 1.103 353 I CA -3.276 57.971 61.300 -0.088 0.000 0.985 353 I CB 2.101 40.073 38.000 -0.048 0.000 1.240 353 I HN 0.234 nan 8.210 nan 0.000 0.464 354 P HA 0.121 nan 4.420 nan 0.000 0.265 354 P C -0.024 177.277 177.300 0.000 0.000 1.193 354 P CA 0.041 63.133 63.100 -0.013 0.000 0.765 354 P CB 0.715 32.413 31.700 -0.003 0.000 0.823 355 R N 2.885 123.391 120.500 0.011 0.000 2.062 355 R HA 0.070 4.440 4.340 0.049 0.000 0.231 355 R C 0.778 177.092 176.300 0.025 0.000 1.136 355 R CA 2.045 58.162 56.100 0.028 0.000 0.948 355 R CB -0.282 30.044 30.300 0.044 0.000 0.845 355 R HN 0.665 nan 8.270 nan 0.000 0.430 356 S N 0.000 115.711 115.700 0.019 0.000 2.498 356 S HA 0.000 4.500 4.470 0.049 0.000 0.327 356 S CA 0.000 nan 58.200 nan 0.000 1.107 356 S CB 0.000 nan 63.200 nan 0.000 0.593 356 S HN 0.000 nan 8.310 nan 0.000 0.517