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 2e5f_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTLIEIKQTP DGIIKADKVF NKVKDKISLP NRILYLGCGS SHFLSKLLAM DATA SEQUENCE VTNMHGGLGI ALPCSEFLYS KETYPIGEVE LAVGISRSGE TTEILLALEK DATA SEQUENCE INVKKLGITT RESSLTRMCD YSLVVPAIEE SVVMTHSFTS FYFAYLQLLR DATA SEQUENCE YSYGLPPLNA GEISKATEKS LEYERYIREI VESFDFQNII FLGSGLLYPV DATA SEQUENCE ALEASLKMKE MSIFWSEAYP TFEVRHGFKA IADEKTLVVL MVEEPFEWHE DATA SEQUENCE KLVKEFKNQG AKVLVISNSP QDLGQDYSIE LPRLSKDANP IPYLPIVQLL DATA SEQUENCE SYYKAVSRGL NPDNPRFLDK VVRW 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.544 176.600 -0.093 0.000 0.988 2 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 2 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 3 T N 3.031 117.545 114.554 -0.068 0.000 2.684 3 T HA -0.155 4.199 4.350 0.006 0.000 0.267 3 T C 1.816 176.342 174.700 -0.291 0.000 1.036 3 T CA 1.752 63.791 62.100 -0.101 0.000 1.148 3 T CB -0.180 68.709 68.868 0.036 0.000 0.863 3 T HN 0.042 nan 8.240 nan 0.000 0.436 4 L N 0.839 121.735 121.223 -0.545 0.000 2.056 4 L HA 0.085 4.428 4.340 0.006 0.000 0.207 4 L C 2.176 178.821 176.870 -0.376 0.000 1.078 4 L CA 1.422 55.822 54.840 -0.733 0.000 0.749 4 L CB -0.630 40.812 42.059 -1.028 0.000 0.901 4 L HN 0.279 nan 8.230 nan 0.000 0.433 5 I N -0.534 119.874 120.570 -0.269 0.000 2.208 5 I HA -0.323 3.851 4.170 0.006 0.000 0.245 5 I C 2.362 178.336 176.117 -0.239 0.000 1.097 5 I CA 1.590 62.772 61.300 -0.198 0.000 1.363 5 I CB -0.323 37.593 38.000 -0.140 0.000 1.051 5 I HN 0.361 nan 8.210 nan 0.000 0.413 6 E N 0.789 120.833 120.200 -0.259 0.000 2.106 6 E HA -0.179 4.175 4.350 0.006 0.000 0.192 6 E C 2.259 178.609 176.600 -0.417 0.000 0.984 6 E CA 1.112 57.281 56.400 -0.385 0.000 0.806 6 E CB -0.027 29.544 29.700 -0.215 0.000 0.750 6 E HN 0.470 nan 8.360 nan 0.000 0.458 7 I N 1.100 121.519 120.570 -0.252 0.000 2.226 7 I HA -0.280 3.893 4.170 0.006 0.000 0.245 7 I C 1.994 178.019 176.117 -0.153 0.000 1.100 7 I CA 1.223 62.423 61.300 -0.166 0.000 1.374 7 I CB -0.142 37.761 38.000 -0.162 0.000 1.057 7 I HN -0.013 nan 8.210 nan 0.000 0.413 8 K N 0.467 120.760 120.400 -0.177 0.000 2.504 8 K HA -0.104 4.220 4.320 0.006 0.000 0.195 8 K C 1.533 178.058 176.600 -0.124 0.000 1.036 8 K CA 0.605 56.818 56.287 -0.123 0.000 0.984 8 K CB -0.020 32.411 32.500 -0.115 0.000 0.788 8 K HN 0.459 nan 8.250 nan 0.000 0.488 9 Q N -0.240 119.428 119.800 -0.220 0.000 2.365 9 Q HA 0.018 4.361 4.340 0.006 0.000 0.203 9 Q C 1.148 177.141 176.000 -0.012 0.000 0.929 9 Q CA 0.372 56.066 55.803 -0.182 0.000 0.948 9 Q CB 0.357 28.864 28.738 -0.385 0.000 1.043 9 Q HN 0.192 nan 8.270 nan 0.000 0.505 10 T N 1.625 116.182 114.554 0.005 0.000 2.720 10 T HA -0.117 4.236 4.350 0.006 0.000 0.268 10 T C -1.014 173.726 174.700 0.068 0.000 1.037 10 T CA 1.152 63.315 62.100 0.106 0.000 1.144 10 T CB -0.933 67.973 68.868 0.063 0.000 0.864 10 T HN 0.249 nan 8.240 nan 0.000 0.444 11 P HA -0.080 nan 4.420 nan 0.000 0.215 11 P C 1.092 178.402 177.300 0.017 0.000 1.157 11 P CA 1.195 64.296 63.100 0.002 0.000 0.868 11 P CB -0.059 31.637 31.700 -0.007 0.000 0.788 12 D N -1.044 119.379 120.400 0.040 0.000 2.178 12 D HA -0.086 4.557 4.640 0.006 0.000 0.202 12 D C 2.158 178.513 176.300 0.092 0.000 0.974 12 D CA 1.441 55.475 54.000 0.056 0.000 0.841 12 D CB -0.938 39.894 40.800 0.053 0.000 0.953 12 D HN 0.010 nan 8.370 nan 0.000 0.478 13 G N 0.619 109.504 108.800 0.141 0.000 2.422 13 G HA2 -0.196 3.767 3.960 0.006 0.000 0.218 13 G HA3 -0.196 3.767 3.960 0.006 0.000 0.218 13 G C 1.554 176.521 174.900 0.111 0.000 1.146 13 G CA 0.512 45.698 45.100 0.144 0.000 0.769 13 G HN 0.263 nan 8.290 nan 0.000 0.547 14 I N 1.355 121.959 120.570 0.057 0.000 2.226 14 I HA -0.094 4.080 4.170 0.006 0.000 0.245 14 I C 2.707 178.871 176.117 0.077 0.000 1.100 14 I CA 0.743 62.031 61.300 -0.021 0.000 1.374 14 I CB -0.764 37.087 38.000 -0.248 0.000 1.057 14 I HN 0.100 nan 8.210 nan 0.000 0.413 15 I N 0.988 121.595 120.570 0.062 0.000 2.252 15 I HA -0.238 3.935 4.170 0.006 0.000 0.245 15 I C 2.410 178.608 176.117 0.134 0.000 1.102 15 I CA 1.294 62.652 61.300 0.096 0.000 1.385 15 I CB -1.167 36.869 38.000 0.060 0.000 1.064 15 I HN 0.263 nan 8.210 nan 0.000 0.414 16 K N 0.960 121.434 120.400 0.122 0.000 2.057 16 K HA -0.123 4.200 4.320 0.006 0.000 0.207 16 K C 2.235 178.928 176.600 0.154 0.000 1.049 16 K CA 1.574 57.933 56.287 0.120 0.000 0.931 16 K CB -0.209 32.356 32.500 0.108 0.000 0.714 16 K HN 0.290 nan 8.250 nan 0.000 0.440 17 A N 1.632 124.578 122.820 0.211 0.000 1.902 17 A HA -0.244 4.080 4.320 0.006 0.000 0.217 17 A C 1.856 179.591 177.584 0.253 0.000 1.181 17 A CA 2.087 54.278 52.037 0.256 0.000 0.623 17 A CB -0.577 18.655 19.000 0.386 0.000 0.818 17 A HN 0.303 nan 8.150 nan 0.000 0.443 18 D N -0.727 119.877 120.400 0.340 0.000 2.144 18 D HA -0.164 4.480 4.640 0.006 0.000 0.199 18 D C 1.957 178.392 176.300 0.226 0.000 0.984 18 D CA 1.584 55.783 54.000 0.331 0.000 0.834 18 D CB -0.097 40.941 40.800 0.396 0.000 0.955 18 D HN 0.513 nan 8.370 nan 0.000 0.465 19 K N -0.277 120.212 120.400 0.148 0.000 2.057 19 K HA -0.103 4.221 4.320 0.006 0.000 0.207 19 K C 1.923 178.540 176.600 0.029 0.000 1.049 19 K CA 1.077 57.404 56.287 0.067 0.000 0.931 19 K CB -0.030 32.505 32.500 0.059 0.000 0.714 19 K HN 0.012 nan 8.250 nan 0.000 0.440 20 V N 1.405 121.359 119.914 0.066 0.000 2.343 20 V HA -0.229 3.894 4.120 0.006 0.000 0.247 20 V C 2.087 178.190 176.094 0.014 0.000 1.051 20 V CA 1.895 64.218 62.300 0.039 0.000 1.036 20 V CB -0.726 31.137 31.823 0.067 0.000 0.654 20 V HN 0.393 nan 8.190 nan 0.000 0.451 21 F N 2.220 122.112 119.950 -0.097 0.000 2.065 21 F HA -0.224 4.307 4.527 0.006 0.000 0.298 21 F C 2.261 177.941 175.800 -0.201 0.000 1.112 21 F CA 2.096 59.991 58.000 -0.176 0.000 1.212 21 F CB -0.755 38.097 39.000 -0.246 0.000 0.975 21 F HN 0.168 nan 8.300 nan 0.000 0.476 22 N N 0.816 119.112 118.700 -0.674 0.000 2.289 22 N HA -0.151 4.593 4.740 0.006 0.000 0.184 22 N C 1.720 176.953 175.510 -0.462 0.000 1.016 22 N CA 1.274 53.859 53.050 -0.774 0.000 0.872 22 N CB -0.271 37.971 38.487 -0.410 0.000 0.973 22 N HN 0.495 nan 8.380 nan 0.000 0.433 23 K N 0.447 120.684 120.400 -0.273 0.000 2.155 23 K HA -0.015 4.308 4.320 0.006 0.000 0.203 23 K C 1.829 178.332 176.600 -0.162 0.000 1.052 23 K CA 0.834 57.019 56.287 -0.170 0.000 0.948 23 K CB 0.280 32.727 32.500 -0.089 0.000 0.728 23 K HN 0.135 nan 8.250 nan 0.000 0.448 24 V N -1.214 118.588 119.914 -0.187 0.000 3.643 24 V HA 0.038 4.162 4.120 0.006 0.000 0.280 24 V C 1.793 177.777 176.094 -0.183 0.000 1.351 24 V CA 0.114 62.338 62.300 -0.127 0.000 1.073 24 V CB 0.005 31.797 31.823 -0.051 0.000 0.863 24 V HN 0.156 nan 8.190 nan 0.000 0.436 25 K N 0.823 121.005 120.400 -0.363 0.000 2.160 25 K HA -0.199 4.125 4.320 0.006 0.000 0.206 25 K C 1.023 177.540 176.600 -0.138 0.000 1.047 25 K CA 2.263 58.314 56.287 -0.394 0.000 0.930 25 K CB -0.456 31.389 32.500 -1.093 0.000 0.720 25 K HN 0.459 nan 8.250 nan 0.000 0.450 26 D N 0.483 120.805 120.400 -0.130 0.000 2.368 26 D HA 0.083 4.727 4.640 0.006 0.000 0.218 26 D C 0.694 176.976 176.300 -0.030 0.000 1.112 26 D CA 0.270 54.265 54.000 -0.007 0.000 0.834 26 D CB 0.678 41.472 40.800 -0.010 0.000 0.953 26 D HN 0.359 nan 8.370 nan 0.000 0.505 27 K N -0.022 120.338 120.400 -0.067 0.000 2.370 27 K HA 0.276 4.600 4.320 0.006 0.000 0.194 27 K C 0.668 177.108 176.600 -0.266 0.000 1.070 27 K CA 0.187 56.434 56.287 -0.067 0.000 0.998 27 K CB 1.916 34.432 32.500 0.028 0.000 0.911 27 K HN 0.037 nan 8.250 nan 0.000 0.533 28 I N 0.230 120.633 120.570 -0.277 0.000 2.610 28 I HA 0.149 4.322 4.170 0.006 0.000 0.289 28 I C -1.730 174.282 176.117 -0.175 0.000 1.163 28 I CA -0.551 60.514 61.300 -0.392 0.000 1.044 28 I CB 2.279 39.915 38.000 -0.607 0.000 1.251 28 I HN -0.189 nan 8.210 nan 0.000 0.424 29 S N 7.866 123.487 115.700 -0.132 0.000 2.438 29 S HA 0.567 5.040 4.470 0.006 0.000 0.316 29 S C -0.471 174.107 174.600 -0.037 0.000 1.084 29 S CA -0.684 57.486 58.200 -0.049 0.000 1.107 29 S CB 0.516 63.697 63.200 -0.031 0.000 0.981 29 S HN 0.537 nan 8.310 nan 0.000 0.466 30 L N 7.594 128.804 121.223 -0.022 0.000 2.455 30 L HA 0.306 4.650 4.340 0.006 0.000 0.272 30 L C -1.443 175.514 176.870 0.144 0.000 1.174 30 L CA -1.280 53.570 54.840 0.016 0.000 0.869 30 L CB 0.096 42.107 42.059 -0.080 0.000 1.130 30 L HN 0.528 nan 8.230 nan 0.000 0.474 31 P HA 0.079 nan 4.420 nan 0.000 0.302 31 P C -0.055 177.366 177.300 0.201 0.000 1.307 31 P CA -0.559 62.614 63.100 0.123 0.000 0.754 31 P CB 0.949 32.679 31.700 0.050 0.000 1.298 32 N N -0.350 118.403 118.700 0.087 0.000 2.173 32 N HA -0.056 4.688 4.740 0.006 0.000 0.184 32 N C 0.198 175.779 175.510 0.119 0.000 1.025 32 N CA 0.522 53.614 53.050 0.070 0.000 0.852 32 N CB 0.194 38.667 38.487 -0.023 0.000 0.998 32 N HN 0.307 nan 8.380 nan 0.000 0.427 33 R N 1.121 121.665 120.500 0.074 0.000 2.198 33 R HA 0.445 4.788 4.340 0.006 0.000 0.339 33 R C -0.753 175.563 176.300 0.028 0.000 1.020 33 R CA -0.090 56.047 56.100 0.062 0.000 0.864 33 R CB 1.184 31.507 30.300 0.039 0.000 1.105 33 R HN 0.221 nan 8.270 nan 0.000 0.463 34 I N 3.819 124.400 120.570 0.018 0.000 2.545 34 I HA 0.282 4.456 4.170 0.006 0.000 0.292 34 I C -0.933 175.026 176.117 -0.263 0.000 1.040 34 I CA -1.283 59.921 61.300 -0.161 0.000 1.068 34 I CB 2.070 39.934 38.000 -0.227 0.000 1.251 34 I HN 0.306 nan 8.210 nan 0.000 0.424 35 L N 7.067 128.074 121.223 -0.361 0.000 2.307 35 L HA 0.513 4.857 4.340 0.006 0.000 0.284 35 L C -1.576 175.002 176.870 -0.486 0.000 1.023 35 L CA -0.066 54.604 54.840 -0.284 0.000 0.810 35 L CB 0.765 42.698 42.059 -0.210 0.000 1.231 35 L HN 0.307 nan 8.230 nan 0.000 0.423 36 Y N 5.593 125.824 120.300 -0.114 0.000 2.335 36 Y HA 0.650 5.203 4.550 0.006 0.000 0.338 36 Y C -0.527 175.285 175.900 -0.147 0.000 0.977 36 Y CA -0.584 57.430 58.100 -0.142 0.000 1.114 36 Y CB 1.523 39.907 38.460 -0.128 0.000 1.182 36 Y HN 0.418 nan 8.280 nan 0.000 0.463 37 L N 3.071 124.259 121.223 -0.058 0.000 2.365 37 L HA 0.976 5.319 4.340 0.006 0.000 0.273 37 L C 0.125 176.966 176.870 -0.048 0.000 1.000 37 L CA -0.728 54.050 54.840 -0.104 0.000 0.819 37 L CB 2.318 44.224 42.059 -0.256 0.000 1.284 37 L HN 0.830 nan 8.230 nan 0.000 0.418 38 G N 1.040 109.829 108.800 -0.017 0.000 2.523 38 G HA2 0.530 4.494 3.960 0.006 0.000 0.291 38 G HA3 0.530 4.494 3.960 0.006 0.000 0.291 38 G C -1.910 172.990 174.900 -0.000 0.000 1.450 38 G CA -0.463 44.638 45.100 0.002 0.000 0.790 38 G HN 0.597 nan 8.290 nan 0.000 0.496 39 C N 0.069 119.368 119.300 -0.002 0.000 2.561 39 C HA 0.981 5.444 4.460 0.006 0.000 0.319 39 C C 1.460 176.419 174.990 -0.051 0.000 1.198 39 C CA 0.612 59.614 59.018 -0.027 0.000 1.665 39 C CB 0.581 28.325 27.740 0.007 0.000 2.258 39 C HN 2.265 nan 8.230 nan 0.000 0.493 40 G N 2.544 111.266 108.800 -0.130 0.000 2.622 40 G HA2 -0.317 3.647 3.960 0.006 0.000 0.307 40 G HA3 -0.317 3.647 3.960 0.006 0.000 0.307 40 G C 1.262 175.943 174.900 -0.365 0.000 1.226 40 G CA 0.703 45.668 45.100 -0.225 0.000 0.997 40 G HN 0.830 nan 8.290 nan 0.000 0.551 41 S N 0.110 115.740 115.700 -0.116 0.000 2.400 41 S HA -0.077 4.396 4.470 0.006 0.000 0.232 41 S C 2.602 177.288 174.600 0.144 0.000 1.025 41 S CA 1.981 60.235 58.200 0.090 0.000 0.993 41 S CB -0.337 62.981 63.200 0.196 0.000 0.808 41 S HN 0.688 nan 8.310 nan 0.000 0.478 42 S N -0.188 115.545 115.700 0.055 0.000 2.447 42 S HA -0.080 4.394 4.470 0.006 0.000 0.233 42 S C 1.630 176.237 174.600 0.012 0.000 1.006 42 S CA 0.529 58.755 58.200 0.044 0.000 0.957 42 S CB -0.323 62.912 63.200 0.059 0.000 0.773 42 S HN 0.691 nan 8.310 nan 0.000 0.507 43 H N -0.177 118.798 119.070 -0.157 0.000 2.372 43 H HA -0.026 4.533 4.556 0.005 0.000 0.301 43 H C 1.477 176.777 175.328 -0.046 0.000 1.065 43 H CA 1.218 57.166 56.048 -0.167 0.000 1.364 43 H CB -0.101 29.485 29.762 -0.294 0.000 1.406 43 H HN 0.356 nan 8.280 nan 0.000 0.521 44 F N 0.776 120.625 119.950 -0.168 0.000 2.216 44 F HA -0.132 4.397 4.527 0.004 0.000 0.300 44 F C 2.487 178.224 175.800 -0.106 0.000 1.085 44 F CA 0.454 58.328 58.000 -0.209 0.000 1.326 44 F CB -0.869 38.096 39.000 -0.058 0.000 1.027 44 F HN 0.211 nan 8.300 nan 0.000 0.497 45 L N -0.502 120.753 121.223 0.052 0.000 2.093 45 L HA -0.110 4.233 4.340 0.006 0.000 0.208 45 L C 2.319 179.038 176.870 -0.251 0.000 1.085 45 L CA 1.583 56.214 54.840 -0.349 0.000 0.755 45 L CB -1.129 40.526 42.059 -0.674 0.000 0.904 45 L HN -0.047 nan 8.230 nan 0.000 0.435 46 S N -0.281 115.318 115.700 -0.168 0.000 2.370 46 S HA -0.195 4.279 4.470 0.006 0.000 0.226 46 S C 1.885 176.349 174.600 -0.226 0.000 1.033 46 S CA 1.526 59.628 58.200 -0.164 0.000 1.011 46 S CB -0.231 62.983 63.200 0.023 0.000 0.852 46 S HN 0.486 nan 8.310 nan 0.000 0.457 47 K N 0.585 120.880 120.400 -0.175 0.000 2.057 47 K HA -0.052 4.272 4.320 0.006 0.000 0.207 47 K C 2.103 178.610 176.600 -0.154 0.000 1.049 47 K CA 0.996 57.199 56.287 -0.141 0.000 0.931 47 K CB -0.378 32.028 32.500 -0.156 0.000 0.714 47 K HN 0.181 nan 8.250 nan 0.000 0.440 48 L N 1.645 122.769 121.223 -0.165 0.000 2.046 48 L HA -0.150 4.194 4.340 0.006 0.000 0.208 48 L C 1.878 178.667 176.870 -0.134 0.000 1.077 48 L CA 1.567 56.314 54.840 -0.155 0.000 0.747 48 L CB -0.386 41.544 42.059 -0.216 0.000 0.896 48 L HN 0.139 nan 8.230 nan 0.000 0.432 49 L N -0.809 120.245 121.223 -0.282 0.000 2.083 49 L HA -0.163 4.180 4.340 0.006 0.000 0.209 49 L C 2.666 179.165 176.870 -0.618 0.000 1.083 49 L CA 1.112 55.676 54.840 -0.460 0.000 0.752 49 L CB -1.012 40.480 42.059 -0.945 0.000 0.899 49 L HN 0.382 nan 8.230 nan 0.000 0.433 50 A N -0.083 122.326 122.820 -0.684 0.000 1.902 50 A HA -0.225 4.099 4.320 0.006 0.000 0.217 50 A C 2.331 179.889 177.584 -0.044 0.000 1.181 50 A CA 1.662 53.537 52.037 -0.271 0.000 0.623 50 A CB -0.439 18.535 19.000 -0.044 0.000 0.818 50 A HN 0.312 nan 8.150 nan 0.000 0.443 51 M N -1.237 118.332 119.600 -0.052 0.000 2.086 51 M HA -0.124 4.359 4.480 0.006 0.000 0.261 51 M C 2.178 178.488 176.300 0.017 0.000 1.067 51 M CA 1.602 56.906 55.300 0.007 0.000 1.116 51 M CB -0.422 32.179 32.600 0.002 0.000 1.348 51 M HN 0.304 nan 8.290 nan 0.000 0.407 52 V N -0.035 119.893 119.914 0.024 0.000 2.626 52 V HA -0.193 3.930 4.120 0.006 0.000 0.252 52 V C 2.044 178.177 176.094 0.065 0.000 1.067 52 V CA 2.012 64.329 62.300 0.029 0.000 1.081 52 V CB -0.400 31.506 31.823 0.138 0.000 0.686 52 V HN 0.516 nan 8.190 nan 0.000 0.468 53 T N 0.721 115.347 114.554 0.120 0.000 2.777 53 T HA -0.131 4.223 4.350 0.006 0.000 0.266 53 T C 1.757 176.602 174.700 0.242 0.000 1.040 53 T CA 1.668 63.906 62.100 0.230 0.000 1.141 53 T CB -0.341 68.716 68.868 0.315 0.000 0.868 53 T HN 0.507 nan 8.240 nan 0.000 0.444 54 N N 1.169 119.963 118.700 0.157 0.000 2.142 54 N HA -0.012 4.732 4.740 0.006 0.000 0.186 54 N C 1.849 177.414 175.510 0.092 0.000 1.023 54 N CA 0.856 53.983 53.050 0.129 0.000 0.852 54 N CB -0.414 38.130 38.487 0.096 0.000 0.998 54 N HN 0.386 nan 8.380 nan 0.000 0.424 55 M N 0.458 120.073 119.600 0.024 0.000 2.149 55 M HA -0.158 4.326 4.480 0.006 0.000 0.261 55 M C 0.807 177.075 176.300 -0.052 0.000 1.064 55 M CA 1.643 56.902 55.300 -0.067 0.000 1.102 55 M CB -0.047 32.434 32.600 -0.197 0.000 1.369 55 M HN 0.117 nan 8.290 nan 0.000 0.408 56 H N -0.489 118.670 119.070 0.148 0.000 2.536 56 H HA 0.271 4.831 4.556 0.006 0.000 0.276 56 H C 1.361 176.825 175.328 0.226 0.000 1.019 56 H CA 0.789 56.956 56.048 0.199 0.000 1.159 56 H CB -0.102 29.800 29.762 0.234 0.000 1.373 56 H HN 0.696 nan 8.280 nan 0.000 0.584 57 G N -0.240 108.704 108.800 0.241 0.000 2.176 57 G HA2 -0.225 3.739 3.960 0.006 0.000 0.232 57 G HA3 -0.225 3.739 3.960 0.006 0.000 0.232 57 G C 0.869 175.820 174.900 0.085 0.000 0.986 57 G CA 0.110 45.282 45.100 0.120 0.000 0.643 57 G HN 0.734 nan 8.290 nan 0.000 0.522 58 G N -0.887 108.054 108.800 0.235 0.000 2.531 58 G HA2 0.690 4.653 3.960 0.006 0.000 0.281 58 G HA3 0.690 4.653 3.960 0.006 0.000 0.281 58 G C -0.649 174.359 174.900 0.180 0.000 1.382 58 G CA -0.268 44.961 45.100 0.214 0.000 1.045 58 G HN 1.060 nan 8.290 nan 0.000 0.533 59 L N 0.636 121.968 121.223 0.181 0.000 2.427 59 L HA 0.694 5.038 4.340 0.006 0.000 0.264 59 L C 0.194 177.179 176.870 0.191 0.000 0.989 59 L CA -0.374 54.557 54.840 0.152 0.000 0.865 59 L CB 1.134 43.255 42.059 0.104 0.000 1.209 59 L HN 0.644 nan 8.230 nan 0.000 0.430 60 G N 5.719 114.654 108.800 0.225 0.000 2.415 60 G HA2 0.684 4.647 3.960 0.006 0.000 0.327 60 G HA3 0.684 4.647 3.960 0.006 0.000 0.327 60 G C -1.176 173.874 174.900 0.250 0.000 1.182 60 G CA -0.394 44.897 45.100 0.318 0.000 0.924 60 G HN 0.361 nan 8.290 nan 0.000 0.470 61 I N 1.036 121.767 120.570 0.269 0.000 2.582 61 I HA 0.627 4.801 4.170 0.006 0.000 0.292 61 I C 0.010 176.265 176.117 0.230 0.000 1.066 61 I CA -1.116 60.304 61.300 0.201 0.000 1.053 61 I CB 1.574 39.661 38.000 0.144 0.000 1.241 61 I HN 0.594 nan 8.210 nan 0.000 0.421 62 A N 6.861 129.790 122.820 0.182 0.000 2.355 62 A HA 0.943 5.266 4.320 0.006 0.000 0.317 62 A C -1.323 176.335 177.584 0.125 0.000 1.094 62 A CA -0.371 51.768 52.037 0.170 0.000 0.764 62 A CB 1.606 20.689 19.000 0.138 0.000 1.230 62 A HN 0.501 nan 8.150 nan 0.000 0.448 63 L N 1.943 123.193 121.223 0.046 0.000 2.434 63 L HA 0.562 4.905 4.340 0.006 0.000 0.260 63 L C -2.686 174.045 176.870 -0.231 0.000 0.983 63 L CA -1.436 53.312 54.840 -0.155 0.000 0.820 63 L CB 2.161 44.035 42.059 -0.309 0.000 1.361 63 L HN 0.369 nan 8.230 nan 0.000 0.410 64 P HA 0.140 nan 4.420 nan 0.000 0.271 64 P C 0.412 177.575 177.300 -0.228 0.000 1.216 64 P CA -0.343 62.427 63.100 -0.549 0.000 0.776 64 P CB 0.700 32.040 31.700 -0.601 0.000 0.881 65 C N 1.297 120.513 119.300 -0.141 0.000 2.385 65 C HA -0.184 4.280 4.460 0.006 0.000 0.275 65 C C 2.767 177.725 174.990 -0.053 0.000 1.207 65 C CA 2.223 61.202 59.018 -0.065 0.000 1.760 65 C CB -1.806 25.907 27.740 -0.044 0.000 2.051 65 C HN 0.706 nan 8.230 nan 0.000 0.467 66 S N 0.394 116.055 115.700 -0.065 0.000 2.423 66 S HA -0.130 4.344 4.470 0.006 0.000 0.231 66 S C 1.551 176.130 174.600 -0.035 0.000 1.014 66 S CA 1.203 59.364 58.200 -0.065 0.000 0.965 66 S CB -0.407 62.833 63.200 0.067 0.000 0.785 66 S HN 0.613 nan 8.310 nan 0.000 0.495 67 E N 0.749 120.932 120.200 -0.028 0.000 2.152 67 E HA 0.028 4.382 4.350 0.006 0.000 0.192 67 E C 1.562 178.161 176.600 -0.001 0.000 0.983 67 E CA 0.593 57.004 56.400 0.019 0.000 0.818 67 E CB -0.419 29.227 29.700 -0.090 0.000 0.758 67 E HN 0.696 nan 8.360 nan 0.000 0.467 68 F N 1.274 121.106 119.950 -0.197 0.000 2.163 68 F HA -0.075 4.455 4.527 0.005 0.000 0.297 68 F C 2.053 177.745 175.800 -0.180 0.000 1.094 68 F CA 0.893 58.794 58.000 -0.164 0.000 1.290 68 F CB -0.185 38.711 39.000 -0.173 0.000 1.017 68 F HN -0.096 nan 8.300 nan 0.000 0.483 69 L N -1.101 119.927 121.223 -0.324 0.000 2.046 69 L HA -0.231 4.112 4.340 0.006 0.000 0.208 69 L C 1.681 178.138 176.870 -0.689 0.000 1.077 69 L CA 1.452 55.897 54.840 -0.658 0.000 0.747 69 L CB -0.657 40.799 42.059 -1.005 0.000 0.896 69 L HN 0.187 nan 8.230 nan 0.000 0.432 70 Y N -3.176 117.056 120.300 -0.114 0.000 2.430 70 Y HA 0.199 4.752 4.550 0.006 0.000 0.248 70 Y C 1.546 177.418 175.900 -0.048 0.000 1.108 70 Y CA -0.243 57.804 58.100 -0.088 0.000 1.264 70 Y CB 0.599 39.014 38.460 -0.076 0.000 1.172 70 Y HN -0.066 nan 8.280 nan 0.000 0.520 71 S N 0.365 116.127 115.700 0.103 0.000 2.828 71 S HA 0.143 4.617 4.470 0.006 0.000 0.240 71 S C 1.202 175.919 174.600 0.195 0.000 0.912 71 S CA -0.465 57.817 58.200 0.137 0.000 1.100 71 S CB -0.306 63.012 63.200 0.196 0.000 1.271 71 S HN 0.444 nan 8.310 nan 0.000 0.476 72 K N 1.373 121.808 120.400 0.058 0.000 2.211 72 K HA -0.117 4.207 4.320 0.006 0.000 0.204 72 K C 1.564 178.257 176.600 0.155 0.000 1.047 72 K CA 1.675 58.026 56.287 0.107 0.000 0.935 72 K CB -0.395 31.988 32.500 -0.194 0.000 0.728 72 K HN 0.503 nan 8.250 nan 0.000 0.452 73 E N 1.830 122.064 120.200 0.057 0.000 2.265 73 E HA -0.173 4.180 4.350 0.006 0.000 0.196 73 E C 1.394 177.993 176.600 -0.002 0.000 0.996 73 E CA 1.758 58.174 56.400 0.027 0.000 0.832 73 E CB -0.609 29.092 29.700 0.000 0.000 0.756 73 E HN 0.569 nan 8.360 nan 0.000 0.491 74 T N -2.513 112.003 114.554 -0.064 0.000 3.129 74 T HA 0.080 4.434 4.350 0.006 0.000 0.251 74 T C 0.127 174.567 174.700 -0.434 0.000 1.117 74 T CA -0.232 61.711 62.100 -0.261 0.000 1.034 74 T CB -0.428 68.210 68.868 -0.384 0.000 0.968 74 T HN 0.045 nan 8.240 nan 0.000 0.526 75 Y N 1.829 122.163 120.300 0.057 0.000 2.446 75 Y HA 0.479 5.033 4.550 0.007 0.000 0.338 75 Y C -2.180 173.766 175.900 0.076 0.000 1.055 75 Y CA -2.906 55.240 58.100 0.077 0.000 1.101 75 Y CB 1.520 40.040 38.460 0.101 0.000 1.221 75 Y HN -0.085 nan 8.280 nan 0.000 0.460 76 P HA 0.172 nan 4.420 nan 0.000 0.225 76 P C 0.377 177.771 177.300 0.157 0.000 1.768 76 P CA 0.515 63.708 63.100 0.155 0.000 0.943 76 P CB -0.287 31.492 31.700 0.133 0.000 1.936 77 I N -0.127 120.544 120.570 0.168 0.000 2.235 77 I HA -0.027 4.146 4.170 0.006 0.000 0.241 77 I C 1.709 177.889 176.117 0.104 0.000 1.085 77 I CA 1.198 62.584 61.300 0.145 0.000 1.378 77 I CB -0.950 37.158 38.000 0.179 0.000 1.076 77 I HN 0.299 nan 8.210 nan 0.000 0.415 78 G N 1.159 110.015 108.800 0.093 0.000 2.564 78 G HA2 -0.232 3.732 3.960 0.006 0.000 0.273 78 G HA3 -0.232 3.732 3.960 0.006 0.000 0.273 78 G C -0.211 174.725 174.900 0.061 0.000 1.242 78 G CA -0.387 44.755 45.100 0.069 0.000 0.951 78 G HN 0.301 nan 8.290 nan 0.000 0.564 79 E N -0.064 120.164 120.200 0.047 0.000 2.338 79 E HA 0.470 4.823 4.350 0.006 0.000 0.272 79 E C 0.130 176.749 176.600 0.032 0.000 1.029 79 E CA -0.182 56.240 56.400 0.037 0.000 0.872 79 E CB 1.502 31.219 29.700 0.029 0.000 1.015 79 E HN 0.587 nan 8.360 nan 0.000 0.417 80 V N 3.160 123.088 119.914 0.023 0.000 2.448 80 V HA 0.149 4.273 4.120 0.006 0.000 0.295 80 V C 0.989 177.081 176.094 -0.004 0.000 1.025 80 V CA -0.488 61.814 62.300 0.003 0.000 0.859 80 V CB 1.634 33.450 31.823 -0.012 0.000 0.988 80 V HN 0.646 nan 8.190 nan 0.000 0.431 81 E N 2.973 123.167 120.200 -0.009 0.000 2.364 81 E HA 0.234 4.588 4.350 0.006 0.000 0.196 81 E C -0.307 176.281 176.600 -0.019 0.000 0.990 81 E CA 0.295 56.692 56.400 -0.006 0.000 0.886 81 E CB 0.924 30.627 29.700 0.005 0.000 0.866 81 E HN 0.418 nan 8.360 nan 0.000 0.493 82 L N -0.219 120.975 121.223 -0.049 0.000 2.513 82 L HA 0.531 4.875 4.340 0.006 0.000 0.261 82 L C -1.991 174.790 176.870 -0.149 0.000 0.945 82 L CA -0.676 54.120 54.840 -0.074 0.000 0.848 82 L CB 1.939 43.962 42.059 -0.059 0.000 1.334 82 L HN -0.155 nan 8.230 nan 0.000 0.407 83 A N 4.370 127.102 122.820 -0.147 0.000 2.303 83 A HA 0.791 5.115 4.320 0.006 0.000 0.320 83 A C -1.272 176.184 177.584 -0.213 0.000 1.192 83 A CA -0.530 51.377 52.037 -0.218 0.000 0.821 83 A CB 1.331 20.215 19.000 -0.193 0.000 1.188 83 A HN 0.542 nan 8.150 nan 0.000 0.492 84 V N 2.465 122.199 119.914 -0.300 0.000 2.357 84 V HA 0.615 4.738 4.120 0.006 0.000 0.284 84 V C 0.788 176.781 176.094 -0.169 0.000 1.018 84 V CA -0.159 62.007 62.300 -0.222 0.000 0.841 84 V CB 1.541 33.190 31.823 -0.290 0.000 0.991 84 V HN 1.072 nan 8.190 nan 0.000 0.437 85 G N 5.486 114.208 108.800 -0.130 0.000 2.335 85 G HA2 0.695 4.659 3.960 0.006 0.000 0.314 85 G HA3 0.695 4.659 3.960 0.006 0.000 0.314 85 G C -0.690 174.149 174.900 -0.102 0.000 1.129 85 G CA -0.438 44.594 45.100 -0.113 0.000 0.912 85 G HN 0.634 nan 8.290 nan 0.000 0.443 86 I N 1.771 122.293 120.570 -0.080 0.000 2.354 86 I HA 0.502 4.675 4.170 0.006 0.000 0.292 86 I C 0.045 176.158 176.117 -0.007 0.000 0.989 86 I CA -0.508 60.746 61.300 -0.076 0.000 1.188 86 I CB 2.033 39.998 38.000 -0.059 0.000 1.342 86 I HN 0.439 nan 8.210 nan 0.000 0.457 87 S N 5.677 121.390 115.700 0.022 0.000 2.652 87 S HA 0.268 4.741 4.470 0.006 0.000 0.273 87 S C 0.556 175.269 174.600 0.188 0.000 1.172 87 S CA -0.757 57.497 58.200 0.090 0.000 1.009 87 S CB 1.274 64.500 63.200 0.043 0.000 1.094 87 S HN 0.787 nan 8.310 nan 0.000 0.471 88 R N 2.799 123.463 120.500 0.274 0.000 2.096 88 R HA -0.109 4.235 4.340 0.006 0.000 0.240 88 R C 2.054 178.474 176.300 0.200 0.000 1.139 88 R CA 2.757 59.045 56.100 0.315 0.000 0.952 88 R CB -0.487 29.894 30.300 0.134 0.000 0.854 88 R HN 0.730 nan 8.270 nan 0.000 0.436 89 S N -1.534 114.240 115.700 0.122 0.000 2.425 89 S HA 0.084 4.557 4.470 0.006 0.000 0.225 89 S C 1.507 176.149 174.600 0.070 0.000 1.024 89 S CA 0.712 58.963 58.200 0.085 0.000 0.951 89 S CB 0.131 63.370 63.200 0.064 0.000 0.796 89 S HN 0.650 nan 8.310 nan 0.000 0.498 90 G N 0.982 109.820 108.800 0.063 0.000 2.148 90 G HA2 -0.203 3.760 3.960 0.006 0.000 0.254 90 G HA3 -0.203 3.760 3.960 0.006 0.000 0.254 90 G C 0.428 175.347 174.900 0.032 0.000 0.981 90 G CA 0.500 45.621 45.100 0.035 0.000 0.670 90 G HN 0.542 nan 8.290 nan 0.000 0.528 91 E N -0.229 119.996 120.200 0.042 0.000 2.641 91 E HA 0.094 4.448 4.350 0.006 0.000 0.224 91 E C 0.602 177.233 176.600 0.052 0.000 0.951 91 E CA 0.222 56.646 56.400 0.041 0.000 1.102 91 E CB 0.395 30.119 29.700 0.039 0.000 1.091 91 E HN 0.379 nan 8.360 nan 0.000 0.507 92 T N 2.262 116.850 114.554 0.057 0.000 2.792 92 T HA 0.009 4.363 4.350 0.006 0.000 0.286 92 T C 1.382 176.137 174.700 0.091 0.000 0.970 92 T CA 0.495 62.641 62.100 0.076 0.000 1.187 92 T CB 0.911 69.822 68.868 0.071 0.000 0.915 92 T HN 0.027 nan 8.240 nan 0.000 0.529 93 T N 3.779 118.414 114.554 0.135 0.000 2.653 93 T HA -0.193 4.161 4.350 0.006 0.000 0.268 93 T C 1.894 176.659 174.700 0.109 0.000 1.035 93 T CA 1.603 63.792 62.100 0.149 0.000 1.154 93 T CB -0.185 68.839 68.868 0.259 0.000 0.862 93 T HN 0.685 nan 8.240 nan 0.000 0.441 94 E N 0.310 120.587 120.200 0.127 0.000 2.118 94 E HA -0.050 4.304 4.350 0.006 0.000 0.195 94 E C 2.163 178.769 176.600 0.009 0.000 0.992 94 E CA 0.824 57.249 56.400 0.040 0.000 0.804 94 E CB -0.245 29.489 29.700 0.057 0.000 0.741 94 E HN 0.460 nan 8.360 nan 0.000 0.458 95 I N 0.712 121.295 120.570 0.021 0.000 2.439 95 I HA -0.225 3.949 4.170 0.006 0.000 0.251 95 I C 1.835 177.948 176.117 -0.007 0.000 1.139 95 I CA 0.786 62.081 61.300 -0.007 0.000 1.438 95 I CB 0.174 38.170 38.000 -0.008 0.000 1.085 95 I HN 0.116 nan 8.210 nan 0.000 0.427 96 L N 0.049 121.279 121.223 0.011 0.000 2.056 96 L HA -0.200 4.144 4.340 0.006 0.000 0.207 96 L C 2.446 179.321 176.870 0.007 0.000 1.078 96 L CA 1.109 55.955 54.840 0.010 0.000 0.749 96 L CB -0.558 41.515 42.059 0.023 0.000 0.901 96 L HN 0.266 nan 8.230 nan 0.000 0.433 97 L N -0.288 120.938 121.223 0.005 0.000 2.093 97 L HA -0.174 4.170 4.340 0.006 0.000 0.208 97 L C 2.889 179.760 176.870 0.002 0.000 1.085 97 L CA 1.084 55.918 54.840 -0.010 0.000 0.755 97 L CB -0.661 41.371 42.059 -0.044 0.000 0.904 97 L HN 0.238 nan 8.230 nan 0.000 0.435 98 A N 0.043 122.876 122.820 0.021 0.000 1.877 98 A HA -0.149 4.175 4.320 0.006 0.000 0.216 98 A C 2.209 179.856 177.584 0.105 0.000 1.186 98 A CA 1.354 53.466 52.037 0.125 0.000 0.620 98 A CB -0.641 18.412 19.000 0.089 0.000 0.822 98 A HN 0.359 nan 8.150 nan 0.000 0.443 99 L N -0.028 121.200 121.223 0.008 0.000 2.217 99 L HA -0.156 4.187 4.340 0.006 0.000 0.211 99 L C 2.573 179.450 176.870 0.013 0.000 1.107 99 L CA 1.392 56.224 54.840 -0.014 0.000 0.783 99 L CB -0.558 41.478 42.059 -0.039 0.000 0.919 99 L HN 0.712 nan 8.230 nan 0.000 0.442 100 E N 0.479 120.690 120.200 0.019 0.000 2.338 100 E HA -0.209 4.145 4.350 0.006 0.000 0.197 100 E C 1.521 178.137 176.600 0.026 0.000 1.007 100 E CA 0.837 57.246 56.400 0.015 0.000 0.849 100 E CB -0.083 29.623 29.700 0.009 0.000 0.774 100 E HN 0.437 nan 8.360 nan 0.000 0.506 101 K N 0.469 120.900 120.400 0.053 0.000 2.404 101 K HA 0.234 4.558 4.320 0.006 0.000 0.194 101 K C 0.260 176.915 176.600 0.091 0.000 1.023 101 K CA 0.044 56.366 56.287 0.060 0.000 1.094 101 K CB 0.445 32.979 32.500 0.056 0.000 0.841 101 K HN 0.171 nan 8.250 nan 0.000 0.523 102 I N 1.968 122.591 120.570 0.087 0.000 2.331 102 I HA 0.059 4.233 4.170 0.006 0.000 0.292 102 I C 0.574 176.710 176.117 0.033 0.000 0.998 102 I CA -0.396 60.947 61.300 0.072 0.000 1.267 102 I CB 1.279 39.293 38.000 0.025 0.000 1.386 102 I HN 0.061 nan 8.210 nan 0.000 0.476 103 N N 4.048 122.767 118.700 0.033 0.000 2.322 103 N HA 0.049 4.793 4.740 0.006 0.000 0.181 103 N C 0.391 175.911 175.510 0.015 0.000 1.088 103 N CA 0.252 53.314 53.050 0.020 0.000 0.885 103 N CB 0.792 39.291 38.487 0.020 0.000 1.013 103 N HN 0.356 nan 8.380 nan 0.000 0.472 104 V N 1.590 121.513 119.914 0.014 0.000 3.319 104 V HA 0.052 4.176 4.120 0.006 0.000 0.303 104 V C 0.655 176.752 176.094 0.005 0.000 1.094 104 V CA -0.671 61.634 62.300 0.008 0.000 1.106 104 V CB 0.873 32.696 31.823 0.000 0.000 1.099 104 V HN 0.080 nan 8.190 nan 0.000 0.476 105 K N 2.862 123.270 120.400 0.013 0.000 2.524 105 K HA 0.088 4.412 4.320 0.006 0.000 0.279 105 K C -0.573 176.035 176.600 0.013 0.000 0.993 105 K CA 0.578 56.885 56.287 0.033 0.000 1.030 105 K CB 0.211 32.738 32.500 0.046 0.000 0.891 105 K HN 0.644 nan 8.250 nan 0.000 0.488 106 K N 3.887 124.307 120.400 0.034 0.000 2.397 106 K HA 0.359 4.682 4.320 0.006 0.000 0.253 106 K C -1.364 175.263 176.600 0.046 0.000 0.932 106 K CA -0.967 55.323 56.287 0.005 0.000 0.795 106 K CB 1.575 34.065 32.500 -0.018 0.000 1.159 106 K HN 0.296 nan 8.250 nan 0.000 0.424 107 L N 1.419 122.650 121.223 0.013 0.000 2.356 107 L HA 0.612 4.956 4.340 0.006 0.000 0.277 107 L C -0.475 176.387 176.870 -0.014 0.000 0.996 107 L CA 0.039 54.904 54.840 0.042 0.000 0.822 107 L CB 1.770 43.864 42.059 0.058 0.000 1.256 107 L HN 0.699 nan 8.230 nan 0.000 0.413 108 G N 5.391 114.181 108.800 -0.016 0.000 2.389 108 G HA2 0.665 4.628 3.960 0.006 0.000 0.328 108 G HA3 0.665 4.628 3.960 0.006 0.000 0.328 108 G C -1.012 173.817 174.900 -0.118 0.000 1.133 108 G CA -0.540 44.519 45.100 -0.068 0.000 0.891 108 G HN 0.616 nan 8.290 nan 0.000 0.485 109 I N 1.164 121.604 120.570 -0.216 0.000 2.439 109 I HA 0.469 4.643 4.170 0.006 0.000 0.285 109 I C -0.047 175.719 176.117 -0.584 0.000 1.021 109 I CA -0.401 60.635 61.300 -0.440 0.000 1.091 109 I CB 2.256 39.948 38.000 -0.513 0.000 1.242 109 I HN 0.565 nan 8.210 nan 0.000 0.439 110 T N 1.509 115.732 114.554 -0.553 0.000 2.739 110 T HA 0.253 4.606 4.350 0.006 0.000 0.303 110 T C 0.692 175.412 174.700 0.034 0.000 1.389 110 T CA 0.091 62.064 62.100 -0.212 0.000 1.001 110 T CB 1.698 70.537 68.868 -0.049 0.000 1.436 110 T HN 0.673 nan 8.240 nan 0.000 0.500 111 T N -0.322 114.404 114.554 0.287 0.000 3.065 111 T HA 0.329 4.683 4.350 0.006 0.000 0.252 111 T C 0.645 175.419 174.700 0.124 0.000 1.099 111 T CA -0.085 62.169 62.100 0.257 0.000 1.063 111 T CB -0.241 68.755 68.868 0.213 0.000 0.948 111 T HN 0.825 nan 8.240 nan 0.000 0.506 112 R N -0.229 120.321 120.500 0.083 0.000 2.716 112 R HA 0.476 4.820 4.340 0.006 0.000 0.271 112 R C -1.347 174.971 176.300 0.030 0.000 1.028 112 R CA -1.017 55.114 56.100 0.052 0.000 0.883 112 R CB 0.885 31.217 30.300 0.053 0.000 1.250 112 R HN 0.130 nan 8.270 nan 0.000 0.465 113 E N 1.546 121.759 120.200 0.021 0.000 2.465 113 E HA 0.120 4.474 4.350 0.006 0.000 0.260 113 E C -0.847 175.761 176.600 0.012 0.000 0.980 113 E CA 0.594 56.999 56.400 0.010 0.000 0.927 113 E CB 0.526 30.230 29.700 0.007 0.000 0.934 113 E HN 0.657 nan 8.360 nan 0.000 0.459 114 S N 1.867 117.571 115.700 0.007 0.000 2.724 114 S HA 0.199 4.673 4.470 0.006 0.000 0.278 114 S C 0.584 175.186 174.600 0.004 0.000 1.190 114 S CA -0.481 57.725 58.200 0.011 0.000 0.860 114 S CB 1.146 64.357 63.200 0.018 0.000 1.206 114 S HN 0.360 nan 8.310 nan 0.000 0.507 115 S N 0.253 115.959 115.700 0.009 0.000 2.383 115 S HA -0.092 4.381 4.470 0.006 0.000 0.229 115 S C 1.758 176.358 174.600 -0.001 0.000 1.030 115 S CA 1.560 59.764 58.200 0.007 0.000 1.002 115 S CB -0.758 62.450 63.200 0.015 0.000 0.829 115 S HN 0.613 nan 8.310 nan 0.000 0.467 116 L N 2.263 123.485 121.223 -0.001 0.000 2.017 116 L HA -0.120 4.223 4.340 0.006 0.000 0.208 116 L C 2.611 179.469 176.870 -0.021 0.000 1.073 116 L CA 2.446 57.279 54.840 -0.012 0.000 0.745 116 L CB -1.539 40.512 42.059 -0.015 0.000 0.894 116 L HN 0.486 nan 8.230 nan 0.000 0.432 117 T N -3.116 111.425 114.554 -0.020 0.000 2.833 117 T HA -0.215 4.139 4.350 0.006 0.000 0.269 117 T C 2.028 176.708 174.700 -0.032 0.000 1.054 117 T CA 1.264 63.348 62.100 -0.027 0.000 1.135 117 T CB -0.578 68.276 68.868 -0.023 0.000 0.869 117 T HN 0.389 nan 8.240 nan 0.000 0.466 118 R N 0.974 121.459 120.500 -0.025 0.000 2.237 118 R HA 0.146 4.489 4.340 0.006 0.000 0.219 118 R C 2.322 178.604 176.300 -0.030 0.000 1.080 118 R CA 1.432 57.515 56.100 -0.028 0.000 0.995 118 R CB -0.370 29.919 30.300 -0.018 0.000 0.875 118 R HN 0.690 nan 8.270 nan 0.000 0.462 119 M N -2.637 116.948 119.600 -0.026 0.000 2.333 119 M HA 0.274 4.758 4.480 0.006 0.000 0.257 119 M C -0.083 176.199 176.300 -0.030 0.000 1.078 119 M CA -0.035 55.250 55.300 -0.025 0.000 1.005 119 M CB 0.661 33.251 32.600 -0.017 0.000 1.444 119 M HN -0.186 nan 8.290 nan 0.000 0.496 120 C N 1.364 120.642 119.300 -0.036 0.000 2.399 120 C HA 0.377 4.840 4.460 0.006 0.000 0.348 120 C C 1.383 176.338 174.990 -0.058 0.000 1.183 120 C CA -0.523 58.477 59.018 -0.031 0.000 2.023 120 C CB 1.734 29.462 27.740 -0.020 0.000 2.361 120 C HN 0.520 nan 8.230 nan 0.000 0.521 121 D N -0.571 119.808 120.400 -0.036 0.000 2.194 121 D HA 0.040 4.684 4.640 0.006 0.000 0.204 121 D C -0.404 175.647 176.300 -0.415 0.000 0.964 121 D CA 1.722 55.629 54.000 -0.155 0.000 0.846 121 D CB 0.228 41.044 40.800 0.026 0.000 0.962 121 D HN 0.604 nan 8.370 nan 0.000 0.490 122 Y N -0.853 119.432 120.300 -0.025 0.000 2.597 122 Y HA 0.395 4.948 4.550 0.006 0.000 0.340 122 Y C -0.306 175.575 175.900 -0.031 0.000 1.097 122 Y CA -0.840 57.245 58.100 -0.025 0.000 1.037 122 Y CB 2.248 40.696 38.460 -0.019 0.000 1.305 122 Y HN -0.400 nan 8.280 nan 0.000 0.463 123 S N 1.190 116.964 115.700 0.123 0.000 2.541 123 S HA 0.579 5.052 4.470 0.006 0.000 0.271 123 S C -1.603 173.010 174.600 0.023 0.000 1.133 123 S CA -0.815 57.409 58.200 0.039 0.000 0.876 123 S CB 1.381 64.577 63.200 -0.008 0.000 1.105 123 S HN 0.490 nan 8.310 nan 0.000 0.470 124 L N 2.629 123.838 121.223 -0.024 0.000 2.287 124 L HA 0.453 4.796 4.340 0.006 0.000 0.280 124 L C -0.926 175.893 176.870 -0.086 0.000 1.055 124 L CA -0.562 54.256 54.840 -0.036 0.000 0.863 124 L CB 0.968 43.004 42.059 -0.038 0.000 1.245 124 L HN 0.366 nan 8.230 nan 0.000 0.432 125 V N 4.885 124.782 119.914 -0.030 0.000 2.304 125 V HA 0.149 4.273 4.120 0.006 0.000 0.262 125 V C 0.277 176.396 176.094 0.043 0.000 1.061 125 V CA -0.427 61.868 62.300 -0.010 0.000 0.872 125 V CB 1.311 33.139 31.823 0.008 0.000 1.077 125 V HN 0.344 nan 8.190 nan 0.000 0.480 126 V N 8.357 128.326 119.914 0.092 0.000 2.334 126 V HA 0.258 4.382 4.120 0.006 0.000 0.267 126 V C -1.356 174.857 176.094 0.200 0.000 1.040 126 V CA -1.515 60.895 62.300 0.183 0.000 0.866 126 V CB 1.461 33.474 31.823 0.317 0.000 1.019 126 V HN 0.690 nan 8.190 nan 0.000 0.468 127 P HA 0.059 nan 4.420 nan 0.000 0.262 127 P C 0.307 177.649 177.300 0.071 0.000 1.647 127 P CA 0.122 63.278 63.100 0.095 0.000 0.865 127 P CB 0.094 31.840 31.700 0.076 0.000 1.834 128 A N 2.236 125.062 122.820 0.010 0.000 3.091 128 A HA 0.245 4.569 4.320 0.006 0.000 0.264 128 A C 0.734 178.269 177.584 -0.081 0.000 1.673 128 A CA -0.575 51.349 52.037 -0.189 0.000 1.362 128 A CB -0.734 17.887 19.000 -0.631 0.000 1.137 128 A HN 0.133 nan 8.150 nan 0.000 0.617 129 I N 1.020 121.642 120.570 0.086 0.000 2.775 129 I HA 0.019 4.192 4.170 0.006 0.000 0.290 129 I C 0.515 176.726 176.117 0.157 0.000 1.203 129 I CA 0.953 62.314 61.300 0.102 0.000 1.433 129 I CB -0.483 37.568 38.000 0.086 0.000 1.354 129 I HN 0.558 nan 8.210 nan 0.000 0.579 130 E N 4.468 124.728 120.200 0.101 0.000 2.275 130 E HA 0.209 4.563 4.350 0.006 0.000 0.270 130 E C 0.210 176.840 176.600 0.049 0.000 0.882 130 E CA -0.475 55.980 56.400 0.091 0.000 0.758 130 E CB 2.371 32.127 29.700 0.092 0.000 1.195 130 E HN 0.613 nan 8.360 nan 0.000 0.419 131 E N 2.015 122.234 120.200 0.032 0.000 2.276 131 E HA 0.006 4.360 4.350 0.006 0.000 0.193 131 E C 0.530 177.140 176.600 0.017 0.000 0.983 131 E CA 0.115 56.527 56.400 0.021 0.000 0.861 131 E CB 0.527 30.234 29.700 0.011 0.000 0.817 131 E HN 0.311 nan 8.360 nan 0.000 0.485 132 S N -0.135 115.574 115.700 0.014 0.000 2.572 132 S HA 0.022 4.496 4.470 0.006 0.000 0.279 132 S C 1.282 175.894 174.600 0.019 0.000 1.341 132 S CA -0.414 57.794 58.200 0.013 0.000 1.043 132 S CB 1.551 64.757 63.200 0.009 0.000 0.887 132 S HN 0.121 nan 8.310 nan 0.000 0.516 133 V N 4.460 124.384 119.914 0.017 0.000 2.626 133 V HA -0.044 4.080 4.120 0.006 0.000 0.252 133 V C 0.687 176.795 176.094 0.023 0.000 1.067 133 V CA 1.030 63.342 62.300 0.020 0.000 1.081 133 V CB -0.229 31.604 31.823 0.016 0.000 0.686 133 V HN 0.694 nan 8.190 nan 0.000 0.468 134 V N 1.777 121.704 119.914 0.021 0.000 2.432 134 V HA 0.208 4.332 4.120 0.006 0.000 0.271 134 V C 0.167 176.274 176.094 0.021 0.000 1.046 134 V CA -0.150 62.163 62.300 0.021 0.000 0.945 134 V CB 1.208 33.041 31.823 0.018 0.000 0.992 134 V HN 0.435 nan 8.190 nan 0.000 0.471 135 M N 5.645 125.260 119.600 0.025 0.000 2.219 135 M HA 0.208 4.692 4.480 0.006 0.000 0.353 135 M C 0.803 177.114 176.300 0.018 0.000 1.304 135 M CA 0.532 55.848 55.300 0.026 0.000 1.115 135 M CB 0.867 33.496 32.600 0.049 0.000 1.664 135 M HN 1.014 nan 8.290 nan 0.000 0.459 136 T N -0.069 114.509 114.554 0.039 0.000 2.964 136 T HA 0.114 4.468 4.350 0.006 0.000 0.161 136 T C 1.567 176.326 174.700 0.098 0.000 0.859 136 T CA 0.305 62.427 62.100 0.038 0.000 1.015 136 T CB -0.684 68.195 68.868 0.017 0.000 2.138 136 T HN 0.779 nan 8.240 nan 0.000 0.367 137 H N 2.187 121.229 119.070 -0.047 0.000 2.518 137 H HA 0.057 4.617 4.556 0.006 0.000 0.289 137 H C 1.995 177.287 175.328 -0.060 0.000 1.051 137 H CA 1.933 57.963 56.048 -0.030 0.000 1.280 137 H CB -0.986 28.758 29.762 -0.030 0.000 1.380 137 H HN 0.563 nan 8.280 nan 0.000 0.566 138 S N 0.009 115.478 115.700 -0.386 0.000 2.402 138 S HA -0.150 4.324 4.470 0.006 0.000 0.229 138 S C 2.094 176.289 174.600 -0.676 0.000 1.021 138 S CA 0.624 58.395 58.200 -0.717 0.000 0.974 138 S CB -1.022 61.712 63.200 -0.778 0.000 0.800 138 S HN 0.381 nan 8.310 nan 0.000 0.484 139 F N 3.328 123.035 119.950 -0.406 0.000 2.075 139 F HA -0.097 4.433 4.527 0.005 0.000 0.297 139 F C 2.497 178.279 175.800 -0.030 0.000 1.113 139 F CA 2.029 59.912 58.000 -0.195 0.000 1.218 139 F CB -1.071 37.870 39.000 -0.100 0.000 0.984 139 F HN 0.188 nan 8.300 nan 0.000 0.472 140 T N -0.634 114.121 114.554 0.335 0.000 2.746 140 T HA -0.169 4.185 4.350 0.006 0.000 0.267 140 T C 2.181 177.040 174.700 0.266 0.000 1.039 140 T CA 1.660 63.950 62.100 0.316 0.000 1.142 140 T CB -0.558 68.438 68.868 0.213 0.000 0.866 140 T HN 0.236 nan 8.240 nan 0.000 0.444 141 S N 1.037 116.816 115.700 0.132 0.000 2.368 141 S HA 0.003 4.476 4.470 0.006 0.000 0.224 141 S C 1.712 176.507 174.600 0.325 0.000 1.029 141 S CA 0.728 59.035 58.200 0.177 0.000 0.988 141 S CB -0.428 62.785 63.200 0.022 0.000 0.838 141 S HN 0.314 nan 8.310 nan 0.000 0.462 142 F N 0.866 120.854 119.950 0.064 0.000 2.095 142 F HA -0.066 4.464 4.527 0.006 0.000 0.298 142 F C 2.248 178.087 175.800 0.066 0.000 1.104 142 F CA 0.291 58.307 58.000 0.026 0.000 1.232 142 F CB -1.492 37.469 39.000 -0.065 0.000 0.987 142 F HN 0.223 nan 8.300 nan 0.000 0.475 143 Y N -0.218 120.178 120.300 0.160 0.000 2.128 143 Y HA -0.308 4.246 4.550 0.007 0.000 0.284 143 Y C 2.531 178.530 175.900 0.166 0.000 1.154 143 Y CA 1.529 59.686 58.100 0.095 0.000 1.149 143 Y CB -1.088 37.414 38.460 0.070 0.000 0.976 143 Y HN 0.003 nan 8.280 nan 0.000 0.505 144 F N 0.405 120.349 119.950 -0.010 0.000 2.134 144 F HA -0.125 4.405 4.527 0.006 0.000 0.299 144 F C 2.365 178.070 175.800 -0.159 0.000 1.097 144 F CA 1.511 59.431 58.000 -0.134 0.000 1.264 144 F CB -1.044 37.956 39.000 -0.000 0.000 1.001 144 F HN 0.092 nan 8.300 nan 0.000 0.479 145 A N -0.639 122.123 122.820 -0.097 0.000 1.883 145 A HA -0.287 4.037 4.320 0.006 0.000 0.217 145 A C 2.184 179.618 177.584 -0.251 0.000 1.186 145 A CA 1.888 53.825 52.037 -0.168 0.000 0.624 145 A CB -1.735 17.300 19.000 0.058 0.000 0.822 145 A HN 0.584 nan 8.150 nan 0.000 0.444 146 Y N -0.443 119.705 120.300 -0.252 0.000 2.242 146 Y HA -0.097 4.457 4.550 0.007 0.000 0.291 146 Y C 2.048 177.724 175.900 -0.373 0.000 1.137 146 Y CA 1.561 59.515 58.100 -0.243 0.000 1.181 146 Y CB -0.202 38.165 38.460 -0.155 0.000 0.989 146 Y HN 0.259 nan 8.280 nan 0.000 0.527 147 L N 0.385 121.344 121.223 -0.439 0.000 2.042 147 L HA -0.246 4.097 4.340 0.006 0.000 0.210 147 L C 2.194 178.674 176.870 -0.651 0.000 1.076 147 L CA 1.853 56.372 54.840 -0.536 0.000 0.749 147 L CB -0.907 40.763 42.059 -0.649 0.000 0.893 147 L HN 0.245 nan 8.230 nan 0.000 0.432 148 Q N -0.858 118.384 119.800 -0.930 0.000 2.084 148 Q HA -0.204 4.140 4.340 0.006 0.000 0.202 148 Q C 2.297 177.646 176.000 -1.084 0.000 0.978 148 Q CA 1.773 56.802 55.803 -1.290 0.000 0.844 148 Q CB -0.614 26.841 28.738 -2.139 0.000 0.898 148 Q HN 0.476 nan 8.270 nan 0.000 0.426 149 L N 0.550 121.322 121.223 -0.752 0.000 2.083 149 L HA -0.148 4.195 4.340 0.006 0.000 0.209 149 L C 2.174 178.820 176.870 -0.374 0.000 1.083 149 L CA 1.195 55.860 54.840 -0.292 0.000 0.752 149 L CB -0.681 41.202 42.059 -0.294 0.000 0.899 149 L HN 0.172 nan 8.230 nan 0.000 0.433 150 L N -0.550 120.296 121.223 -0.628 0.000 2.027 150 L HA -0.158 4.186 4.340 0.006 0.000 0.206 150 L C 2.683 179.219 176.870 -0.557 0.000 1.074 150 L CA 1.638 56.079 54.840 -0.666 0.000 0.745 150 L CB -0.558 41.132 42.059 -0.616 0.000 0.898 150 L HN 0.195 nan 8.230 nan 0.000 0.433 151 R N -1.867 118.363 120.500 -0.450 0.000 2.083 151 R HA -0.241 4.102 4.340 0.006 0.000 0.237 151 R C 2.295 178.507 176.300 -0.147 0.000 1.137 151 R CA 1.996 57.882 56.100 -0.356 0.000 0.951 151 R CB -0.862 29.241 30.300 -0.329 0.000 0.851 151 R HN 0.404 nan 8.270 nan 0.000 0.434 152 Y N 1.487 121.667 120.300 -0.200 0.000 2.128 152 Y HA -0.235 4.319 4.550 0.006 0.000 0.284 152 Y C 2.429 178.314 175.900 -0.025 0.000 1.154 152 Y CA 1.752 59.830 58.100 -0.037 0.000 1.149 152 Y CB -0.238 38.309 38.460 0.145 0.000 0.976 152 Y HN -0.053 nan 8.280 nan 0.000 0.505 153 S N -0.810 114.898 115.700 0.013 0.000 2.399 153 S HA -0.186 4.288 4.470 0.006 0.000 0.231 153 S C 1.263 175.954 174.600 0.150 0.000 1.022 153 S CA 1.198 59.405 58.200 0.013 0.000 0.983 153 S CB -0.508 62.699 63.200 0.011 0.000 0.803 153 S HN 0.485 nan 8.310 nan 0.000 0.480 154 Y N 0.981 121.197 120.300 -0.140 0.000 2.471 154 Y HA 0.322 4.876 4.550 0.006 0.000 0.286 154 Y C 1.787 177.603 175.900 -0.141 0.000 1.188 154 Y CA -0.777 57.247 58.100 -0.125 0.000 1.286 154 Y CB -0.817 37.572 38.460 -0.118 0.000 1.072 154 Y HN 0.325 nan 8.280 nan 0.000 0.517 155 G N 0.475 109.253 108.800 -0.037 0.000 2.147 155 G HA2 -0.267 3.697 3.960 0.006 0.000 0.244 155 G HA3 -0.267 3.697 3.960 0.006 0.000 0.244 155 G C -0.059 174.802 174.900 -0.066 0.000 1.005 155 G CA 0.105 45.149 45.100 -0.093 0.000 0.713 155 G HN 0.280 nan 8.290 nan 0.000 0.515 156 L N 1.130 122.314 121.223 -0.065 0.000 2.360 156 L HA 0.545 4.889 4.340 0.006 0.000 0.271 156 L C -1.258 175.594 176.870 -0.030 0.000 1.057 156 L CA -2.384 52.419 54.840 -0.061 0.000 0.803 156 L CB 1.196 43.176 42.059 -0.132 0.000 1.207 156 L HN -0.036 nan 8.230 nan 0.000 0.445 157 P HA 0.145 nan 4.420 nan 0.000 0.272 157 P C -2.643 174.670 177.300 0.022 0.000 1.223 157 P CA -1.127 61.989 63.100 0.027 0.000 0.784 157 P CB -0.111 31.605 31.700 0.027 0.000 0.923 158 P HA 0.182 nan 4.420 nan 0.000 0.274 158 P C -0.133 177.179 177.300 0.021 0.000 1.231 158 P CA -0.057 63.059 63.100 0.028 0.000 0.790 158 P CB 0.805 32.578 31.700 0.121 0.000 0.951 159 L N 1.981 123.198 121.223 -0.011 0.000 2.439 159 L HA 0.261 4.605 4.340 0.006 0.000 0.261 159 L C 1.316 178.279 176.870 0.154 0.000 1.153 159 L CA -0.482 54.412 54.840 0.090 0.000 0.808 159 L CB 0.076 42.238 42.059 0.172 0.000 1.126 159 L HN 0.426 nan 8.230 nan 0.000 0.460 160 N N 1.014 119.799 118.700 0.141 0.000 2.439 160 N HA 0.153 4.897 4.740 0.006 0.000 0.243 160 N C 0.499 176.082 175.510 0.121 0.000 1.088 160 N CA 0.087 53.209 53.050 0.120 0.000 0.940 160 N CB 1.717 40.247 38.487 0.072 0.000 1.180 160 N HN 0.749 nan 8.380 nan 0.000 0.505 161 A N 3.607 126.535 122.820 0.181 0.000 1.940 161 A HA -0.083 4.241 4.320 0.006 0.000 0.219 161 A C 1.958 179.511 177.584 -0.051 0.000 1.176 161 A CA 1.870 53.949 52.037 0.070 0.000 0.631 161 A CB -0.888 18.253 19.000 0.234 0.000 0.814 161 A HN 0.677 nan 8.150 nan 0.000 0.446 162 G N -0.666 108.140 108.800 0.010 0.000 2.418 162 G HA2 -0.265 3.699 3.960 0.006 0.000 0.217 162 G HA3 -0.265 3.699 3.960 0.006 0.000 0.217 162 G C 1.493 176.379 174.900 -0.025 0.000 1.158 162 G CA 1.093 46.189 45.100 -0.006 0.000 0.771 162 G HN 0.664 nan 8.290 nan 0.000 0.545 163 E N -0.058 120.134 120.200 -0.013 0.000 2.072 163 E HA -0.068 4.286 4.350 0.006 0.000 0.191 163 E C 2.503 179.079 176.600 -0.040 0.000 0.985 163 E CA 0.615 57.008 56.400 -0.012 0.000 0.801 163 E CB -0.152 29.555 29.700 0.011 0.000 0.750 163 E HN 0.524 nan 8.360 nan 0.000 0.452 164 I N 0.295 120.812 120.570 -0.089 0.000 2.252 164 I HA -0.221 3.953 4.170 0.006 0.000 0.245 164 I C 2.676 178.700 176.117 -0.156 0.000 1.102 164 I CA 0.813 62.025 61.300 -0.147 0.000 1.385 164 I CB -0.285 37.524 38.000 -0.317 0.000 1.064 164 I HN 0.129 nan 8.210 nan 0.000 0.414 165 S N 1.030 116.628 115.700 -0.171 0.000 2.368 165 S HA -0.203 4.271 4.470 0.006 0.000 0.225 165 S C 2.015 176.580 174.600 -0.059 0.000 1.030 165 S CA 1.490 59.621 58.200 -0.116 0.000 0.999 165 S CB -0.098 63.048 63.200 -0.090 0.000 0.844 165 S HN 0.337 nan 8.310 nan 0.000 0.459 166 K N 0.841 121.213 120.400 -0.045 0.000 2.147 166 K HA 0.043 4.367 4.320 0.006 0.000 0.205 166 K C 2.352 178.940 176.600 -0.019 0.000 1.049 166 K CA 1.046 57.318 56.287 -0.026 0.000 0.936 166 K CB -0.333 32.156 32.500 -0.018 0.000 0.722 166 K HN 0.444 nan 8.250 nan 0.000 0.446 167 A N 1.428 124.234 122.820 -0.023 0.000 1.930 167 A HA -0.159 4.164 4.320 0.006 0.000 0.217 167 A C 2.287 179.868 177.584 -0.004 0.000 1.175 167 A CA 2.108 54.139 52.037 -0.009 0.000 0.627 167 A CB -1.001 17.995 19.000 -0.006 0.000 0.815 167 A HN 0.473 nan 8.150 nan 0.000 0.443 168 T N -2.178 112.369 114.554 -0.013 0.000 2.995 168 T HA -0.058 4.295 4.350 0.006 0.000 0.269 168 T C 1.453 176.156 174.700 0.006 0.000 1.091 168 T CA 1.331 63.430 62.100 -0.001 0.000 1.128 168 T CB -0.321 68.545 68.868 -0.004 0.000 0.891 168 T HN 0.631 nan 8.240 nan 0.000 0.492 169 E N 0.901 121.099 120.200 -0.003 0.000 2.106 169 E HA -0.067 4.287 4.350 0.006 0.000 0.192 169 E C 2.284 178.887 176.600 0.005 0.000 0.984 169 E CA 0.668 57.066 56.400 -0.003 0.000 0.806 169 E CB 0.015 29.708 29.700 -0.012 0.000 0.750 169 E HN 0.333 nan 8.360 nan 0.000 0.458 170 K N 0.639 121.045 120.400 0.011 0.000 2.097 170 K HA -0.025 4.298 4.320 0.006 0.000 0.205 170 K C 2.267 178.928 176.600 0.101 0.000 1.050 170 K CA 0.739 57.040 56.287 0.023 0.000 0.938 170 K CB -0.351 32.165 32.500 0.027 0.000 0.718 170 K HN -0.034 nan 8.250 nan 0.000 0.442 171 S N 1.752 117.514 115.700 0.102 0.000 2.368 171 S HA -0.063 4.410 4.470 0.006 0.000 0.225 171 S C 2.030 176.738 174.600 0.180 0.000 1.030 171 S CA 0.967 59.258 58.200 0.151 0.000 0.999 171 S CB -0.265 62.959 63.200 0.041 0.000 0.844 171 S HN 0.213 nan 8.310 nan 0.000 0.459 172 L N 1.348 122.625 121.223 0.089 0.000 2.265 172 L HA -0.082 4.262 4.340 0.006 0.000 0.215 172 L C 2.327 179.233 176.870 0.059 0.000 1.117 172 L CA 0.958 55.840 54.840 0.069 0.000 0.782 172 L CB -0.589 41.485 42.059 0.025 0.000 0.914 172 L HN 0.359 nan 8.230 nan 0.000 0.441 173 E N -0.554 119.656 120.200 0.017 0.000 2.265 173 E HA -0.199 4.155 4.350 0.006 0.000 0.196 173 E C 1.378 177.910 176.600 -0.113 0.000 0.996 173 E CA 0.953 57.301 56.400 -0.086 0.000 0.832 173 E CB 0.005 29.586 29.700 -0.197 0.000 0.756 173 E HN 0.538 nan 8.360 nan 0.000 0.491 174 Y N 0.907 121.216 120.300 0.014 0.000 2.529 174 Y HA -0.029 4.525 4.550 0.007 0.000 0.290 174 Y C 2.100 178.049 175.900 0.082 0.000 1.177 174 Y CA 0.346 58.483 58.100 0.061 0.000 1.305 174 Y CB -0.015 38.489 38.460 0.074 0.000 1.047 174 Y HN 0.096 nan 8.280 nan 0.000 0.522 175 E N 0.949 121.245 120.200 0.159 0.000 2.049 175 E HA -0.280 4.073 4.350 0.006 0.000 0.198 175 E C 1.996 178.587 176.600 -0.014 0.000 1.007 175 E CA 1.676 58.138 56.400 0.102 0.000 0.809 175 E CB 0.011 29.769 29.700 0.098 0.000 0.749 175 E HN 0.411 nan 8.360 nan 0.000 0.450 176 R N -1.095 119.402 120.500 -0.005 0.000 2.193 176 R HA -0.099 4.245 4.340 0.006 0.000 0.213 176 R C 2.242 178.548 176.300 0.010 0.000 1.055 176 R CA 0.911 56.973 56.100 -0.063 0.000 0.995 176 R CB -0.245 30.037 30.300 -0.030 0.000 0.893 176 R HN 0.334 nan 8.270 nan 0.000 0.459 177 Y N 1.403 121.692 120.300 -0.017 0.000 2.181 177 Y HA -0.170 4.384 4.550 0.006 0.000 0.288 177 Y C 1.796 177.694 175.900 -0.003 0.000 1.146 177 Y CA 1.318 59.438 58.100 0.033 0.000 1.164 177 Y CB -0.174 38.376 38.460 0.150 0.000 0.982 177 Y HN -0.079 nan 8.280 nan 0.000 0.515 178 I N -0.157 120.403 120.570 -0.018 0.000 2.226 178 I HA -0.324 3.850 4.170 0.006 0.000 0.245 178 I C 2.516 178.501 176.117 -0.220 0.000 1.100 178 I CA 1.403 62.621 61.300 -0.135 0.000 1.374 178 I CB -0.410 37.609 38.000 0.031 0.000 1.057 178 I HN 0.145 nan 8.210 nan 0.000 0.413 179 R N 0.240 120.543 120.500 -0.328 0.000 2.096 179 R HA -0.180 4.163 4.340 0.006 0.000 0.235 179 R C 2.284 178.440 176.300 -0.240 0.000 1.127 179 R CA 1.120 56.954 56.100 -0.443 0.000 0.968 179 R CB -0.294 29.623 30.300 -0.638 0.000 0.861 179 R HN 0.327 nan 8.270 nan 0.000 0.440 180 E N 1.133 121.211 120.200 -0.203 0.000 2.106 180 E HA -0.146 4.208 4.350 0.006 0.000 0.192 180 E C 1.950 178.448 176.600 -0.169 0.000 0.984 180 E CA 1.002 57.319 56.400 -0.139 0.000 0.806 180 E CB -0.007 29.645 29.700 -0.080 0.000 0.750 180 E HN 0.325 nan 8.360 nan 0.000 0.458 181 I N 0.222 120.594 120.570 -0.331 0.000 2.179 181 I HA -0.277 3.896 4.170 0.006 0.000 0.242 181 I C 2.482 178.506 176.117 -0.154 0.000 1.088 181 I CA 0.803 61.841 61.300 -0.437 0.000 1.357 181 I CB -0.317 37.255 38.000 -0.712 0.000 1.051 181 I HN -0.040 nan 8.210 nan 0.000 0.409 182 V N 0.559 120.410 119.914 -0.105 0.000 2.407 182 V HA -0.231 3.893 4.120 0.006 0.000 0.248 182 V C 2.475 178.522 176.094 -0.078 0.000 1.055 182 V CA 1.688 63.955 62.300 -0.054 0.000 1.049 182 V CB -0.608 31.183 31.823 -0.054 0.000 0.662 182 V HN 0.404 nan 8.190 nan 0.000 0.455 183 E N 0.556 120.717 120.200 -0.065 0.000 2.107 183 E HA -0.106 4.247 4.350 0.006 0.000 0.191 183 E C 2.481 179.088 176.600 0.011 0.000 0.982 183 E CA 1.561 57.937 56.400 -0.040 0.000 0.809 183 E CB -0.289 29.386 29.700 -0.041 0.000 0.756 183 E HN 0.754 nan 8.360 nan 0.000 0.459 184 S N -0.415 115.317 115.700 0.053 0.000 2.501 184 S HA 0.005 4.479 4.470 0.006 0.000 0.220 184 S C 0.498 175.256 174.600 0.264 0.000 0.997 184 S CA -0.189 58.091 58.200 0.133 0.000 0.919 184 S CB 0.027 63.318 63.200 0.152 0.000 0.778 184 S HN 0.111 nan 8.310 nan 0.000 0.523 185 F N 2.723 122.716 119.950 0.072 0.000 2.716 185 F HA 0.449 4.979 4.527 0.005 0.000 0.354 185 F C -1.024 174.844 175.800 0.113 0.000 1.168 185 F CA -2.068 56.012 58.000 0.134 0.000 1.045 185 F CB 1.403 40.541 39.000 0.230 0.000 1.311 185 F HN -0.078 nan 8.300 nan 0.000 0.477 186 D N 7.051 127.341 120.400 -0.184 0.000 2.600 186 D HA 0.082 4.725 4.640 0.006 0.000 0.226 186 D C -0.054 175.892 176.300 -0.590 0.000 1.119 186 D CA -0.128 53.645 54.000 -0.378 0.000 1.051 186 D CB -0.665 40.026 40.800 -0.183 0.000 1.106 186 D HN 0.251 nan 8.370 nan 0.000 0.491 187 F N -0.162 119.274 119.950 -0.857 0.000 2.506 187 F HA 0.261 4.791 4.527 0.005 0.000 0.351 187 F C 1.207 176.937 175.800 -0.118 0.000 1.136 187 F CA -0.447 57.112 58.000 -0.735 0.000 1.298 187 F CB 0.671 39.241 39.000 -0.718 0.000 1.145 187 F HN -0.057 nan 8.300 nan 0.000 0.593 188 Q N 1.216 121.051 119.800 0.058 0.000 2.378 188 Q HA 0.130 4.473 4.340 0.006 0.000 0.216 188 Q C -0.424 175.423 176.000 -0.254 0.000 0.892 188 Q CA 0.334 56.130 55.803 -0.012 0.000 0.931 188 Q CB -0.075 28.636 28.738 -0.046 0.000 1.086 188 Q HN 0.894 nan 8.270 nan 0.000 0.528 189 N N -0.270 118.370 118.700 -0.099 0.000 2.825 189 N HA 0.466 5.210 4.740 0.006 0.000 0.253 189 N C -1.403 174.100 175.510 -0.013 0.000 1.426 189 N CA -0.706 52.131 53.050 -0.355 0.000 0.851 189 N CB 1.834 39.646 38.487 -1.125 0.000 1.470 189 N HN 0.007 nan 8.380 nan 0.000 0.517 190 I N -0.412 120.103 120.570 -0.091 0.000 2.841 190 I HA 0.556 4.729 4.170 0.006 0.000 0.298 190 I C -1.601 174.347 176.117 -0.281 0.000 1.304 190 I CA -0.955 60.209 61.300 -0.227 0.000 1.019 190 I CB 1.974 39.840 38.000 -0.224 0.000 1.282 190 I HN 0.573 nan 8.210 nan 0.000 0.432 191 I N 6.330 126.647 120.570 -0.421 0.000 2.466 191 I HA 0.368 4.542 4.170 0.006 0.000 0.289 191 I C -1.316 174.546 176.117 -0.424 0.000 1.026 191 I CA -0.419 60.712 61.300 -0.281 0.000 1.078 191 I CB 1.774 39.666 38.000 -0.179 0.000 1.249 191 I HN 0.323 nan 8.210 nan 0.000 0.429 192 F N 6.362 126.233 119.950 -0.132 0.000 2.420 192 F HA 0.600 5.130 4.527 0.005 0.000 0.342 192 F C -0.118 175.626 175.800 -0.093 0.000 1.113 192 F CA -0.488 57.432 58.000 -0.132 0.000 1.059 192 F CB 1.326 40.236 39.000 -0.148 0.000 1.128 192 F HN 0.113 nan 8.300 nan 0.000 0.475 193 L N 2.568 123.843 121.223 0.086 0.000 2.386 193 L HA 0.933 5.277 4.340 0.006 0.000 0.271 193 L C -0.069 176.823 176.870 0.037 0.000 0.993 193 L CA -0.699 54.175 54.840 0.056 0.000 0.819 193 L CB 2.153 44.213 42.059 0.002 0.000 1.294 193 L HN 0.772 nan 8.230 nan 0.000 0.414 194 G N 0.362 109.188 108.800 0.044 0.000 2.632 194 G HA2 0.501 4.465 3.960 0.006 0.000 0.292 194 G HA3 0.501 4.465 3.960 0.006 0.000 0.292 194 G C -2.050 172.873 174.900 0.039 0.000 1.465 194 G CA -0.337 44.770 45.100 0.011 0.000 0.824 194 G HN 0.428 nan 8.290 nan 0.000 0.509 195 S N -0.694 115.018 115.700 0.021 0.000 2.568 195 S HA 0.813 5.287 4.470 0.006 0.000 0.293 195 S C 0.999 175.631 174.600 0.054 0.000 1.089 195 S CA 1.253 59.479 58.200 0.044 0.000 0.945 195 S CB 1.082 64.331 63.200 0.082 0.000 1.077 195 S HN 2.652 nan 8.310 nan 0.000 0.485 196 G N 3.091 111.932 108.800 0.069 0.000 2.583 196 G HA2 -0.267 3.697 3.960 0.006 0.000 0.292 196 G HA3 -0.267 3.697 3.960 0.006 0.000 0.292 196 G C 0.798 175.723 174.900 0.042 0.000 1.203 196 G CA 0.441 45.575 45.100 0.057 0.000 0.987 196 G HN 0.934 nan 8.290 nan 0.000 0.554 197 L N 0.414 121.632 121.223 -0.008 0.000 2.187 197 L HA 0.025 4.368 4.340 0.006 0.000 0.213 197 L C 2.831 179.629 176.870 -0.119 0.000 1.100 197 L CA 1.055 55.861 54.840 -0.058 0.000 0.765 197 L CB -0.479 41.547 42.059 -0.056 0.000 0.904 197 L HN 0.416 nan 8.230 nan 0.000 0.437 198 L N -1.767 119.380 121.223 -0.126 0.000 2.554 198 L HA -0.153 4.190 4.340 0.006 0.000 0.226 198 L C 2.388 179.195 176.870 -0.105 0.000 1.137 198 L CA 0.159 54.876 54.840 -0.205 0.000 0.863 198 L CB -0.393 41.491 42.059 -0.292 0.000 0.985 198 L HN 0.227 nan 8.230 nan 0.000 0.451 199 Y N 2.094 122.299 120.300 -0.158 0.000 2.184 199 Y HA -0.062 4.491 4.550 0.005 0.000 0.290 199 Y C -0.606 175.163 175.900 -0.219 0.000 1.129 199 Y CA 0.667 58.675 58.100 -0.153 0.000 1.144 199 Y CB -1.444 36.959 38.460 -0.095 0.000 0.995 199 Y HN 0.086 nan 8.280 nan 0.000 0.513 200 P HA -0.144 nan 4.420 nan 0.000 0.220 200 P C 1.963 178.989 177.300 -0.456 0.000 1.148 200 P CA 1.712 64.501 63.100 -0.518 0.000 0.803 200 P CB 0.030 31.578 31.700 -0.253 0.000 0.782 201 V N 0.027 119.732 119.914 -0.350 0.000 2.427 201 V HA -0.218 3.906 4.120 0.006 0.000 0.248 201 V C 2.416 178.245 176.094 -0.441 0.000 1.051 201 V CA 2.129 64.207 62.300 -0.369 0.000 1.048 201 V CB -1.639 30.005 31.823 -0.298 0.000 0.666 201 V HN 0.104 nan 8.190 nan 0.000 0.456 202 A N -0.135 122.458 122.820 -0.377 0.000 1.902 202 A HA -0.135 4.188 4.320 0.006 0.000 0.217 202 A C 2.214 179.481 177.584 -0.530 0.000 1.181 202 A CA 1.652 53.489 52.037 -0.333 0.000 0.623 202 A CB -0.495 18.448 19.000 -0.095 0.000 0.818 202 A HN 0.490 nan 8.150 nan 0.000 0.443 203 L N -0.858 119.917 121.223 -0.747 0.000 2.017 203 L HA -0.212 4.132 4.340 0.006 0.000 0.208 203 L C 2.697 178.979 176.870 -0.981 0.000 1.073 203 L CA 1.844 56.033 54.840 -1.085 0.000 0.745 203 L CB -0.470 40.490 42.059 -1.831 0.000 0.894 203 L HN 0.506 nan 8.230 nan 0.000 0.432 204 E N 0.542 120.275 120.200 -0.778 0.000 2.077 204 E HA -0.203 4.151 4.350 0.006 0.000 0.193 204 E C 2.095 178.411 176.600 -0.474 0.000 0.989 204 E CA 1.524 57.667 56.400 -0.428 0.000 0.800 204 E CB -0.136 29.197 29.700 -0.612 0.000 0.746 204 E HN 0.354 nan 8.360 nan 0.000 0.452 205 A N 0.046 122.463 122.820 -0.671 0.000 1.908 205 A HA -0.208 4.115 4.320 0.006 0.000 0.218 205 A C 2.493 179.530 177.584 -0.912 0.000 1.181 205 A CA 2.115 53.596 52.037 -0.928 0.000 0.627 205 A CB -1.174 16.933 19.000 -1.488 0.000 0.818 205 A HN 0.348 nan 8.150 nan 0.000 0.445 206 S N -0.944 114.320 115.700 -0.728 0.000 2.382 206 S HA -0.133 4.340 4.470 0.006 0.000 0.228 206 S C 1.905 176.482 174.600 -0.038 0.000 1.027 206 S CA 1.496 59.585 58.200 -0.186 0.000 0.991 206 S CB -0.426 62.744 63.200 -0.051 0.000 0.823 206 S HN 0.483 nan 8.310 nan 0.000 0.469 207 L N 1.852 123.040 121.223 -0.059 0.000 2.093 207 L HA 0.035 4.378 4.340 0.006 0.000 0.208 207 L C 2.123 179.008 176.870 0.026 0.000 1.085 207 L CA 1.807 56.690 54.840 0.071 0.000 0.755 207 L CB -0.713 41.470 42.059 0.206 0.000 0.904 207 L HN 0.087 nan 8.230 nan 0.000 0.435 208 K N -0.814 119.547 120.400 -0.066 0.000 2.032 208 K HA -0.204 4.120 4.320 0.006 0.000 0.209 208 K C 2.099 178.699 176.600 0.001 0.000 1.048 208 K CA 1.905 58.159 56.287 -0.055 0.000 0.927 208 K CB -0.757 31.667 32.500 -0.126 0.000 0.712 208 K HN 0.327 nan 8.250 nan 0.000 0.441 209 M N 1.708 121.325 119.600 0.028 0.000 2.117 209 M HA -0.120 4.363 4.480 0.006 0.000 0.262 209 M C 2.023 178.421 176.300 0.164 0.000 1.065 209 M CA 1.677 57.044 55.300 0.112 0.000 1.114 209 M CB -0.210 32.551 32.600 0.269 0.000 1.361 209 M HN 0.033 nan 8.290 nan 0.000 0.408 210 K N -0.310 120.202 120.400 0.186 0.000 2.002 210 K HA -0.196 4.128 4.320 0.006 0.000 0.209 210 K C 1.846 178.529 176.600 0.139 0.000 1.048 210 K CA 2.011 58.420 56.287 0.203 0.000 0.930 210 K CB -0.147 32.460 32.500 0.179 0.000 0.714 210 K HN 0.512 nan 8.250 nan 0.000 0.438 211 E N 0.151 120.407 120.200 0.094 0.000 2.028 211 E HA -0.176 4.177 4.350 0.006 0.000 0.191 211 E C 2.200 178.821 176.600 0.035 0.000 0.988 211 E CA 1.478 57.916 56.400 0.062 0.000 0.799 211 E CB -0.088 29.641 29.700 0.048 0.000 0.755 211 E HN 0.317 nan 8.360 nan 0.000 0.447 212 M N 0.327 119.940 119.600 0.021 0.000 2.117 212 M HA -0.100 4.384 4.480 0.006 0.000 0.262 212 M C 1.796 178.073 176.300 -0.038 0.000 1.065 212 M CA 1.229 56.519 55.300 -0.016 0.000 1.114 212 M CB 0.090 32.674 32.600 -0.026 0.000 1.361 212 M HN -0.085 nan 8.290 nan 0.000 0.408 213 S N -0.236 115.461 115.700 -0.006 0.000 2.554 213 S HA 0.230 4.703 4.470 0.006 0.000 0.226 213 S C 0.417 175.090 174.600 0.122 0.000 0.980 213 S CA -0.364 57.829 58.200 -0.012 0.000 0.939 213 S CB 0.220 63.334 63.200 -0.144 0.000 0.832 213 S HN 0.355 nan 8.310 nan 0.000 0.486 214 I N 1.853 122.496 120.570 0.121 0.000 6.313 214 I HA -0.229 3.945 4.170 0.006 0.000 0.126 214 I C -0.319 175.951 176.117 0.254 0.000 1.598 214 I CA 0.729 62.114 61.300 0.142 0.000 2.457 214 I CB -2.238 35.798 38.000 0.061 0.000 3.027 214 I HN 0.261 nan 8.210 nan 0.000 0.280 215 F N 1.716 121.724 119.950 0.097 0.000 2.579 215 F HA 0.595 5.126 4.527 0.008 0.000 0.324 215 F C -0.149 175.805 175.800 0.256 0.000 1.058 215 F CA -1.009 57.082 58.000 0.152 0.000 0.944 215 F CB 1.362 40.445 39.000 0.138 0.000 1.245 215 F HN 0.169 nan 8.300 nan 0.000 0.477 216 W N 5.488 126.537 121.300 -0.419 0.000 2.497 216 W HA 0.451 5.114 4.660 0.005 0.000 0.354 216 W C -0.920 175.598 176.519 -0.002 0.000 1.111 216 W CA -1.081 56.139 57.345 -0.208 0.000 1.510 216 W CB -0.130 29.137 29.460 -0.322 0.000 1.466 216 W HN 0.437 nan 8.180 nan 0.000 0.409 217 S N 4.167 120.169 115.700 0.502 0.000 2.526 217 S HA 0.751 5.225 4.470 0.006 0.000 0.293 217 S C -0.808 173.978 174.600 0.309 0.000 1.092 217 S CA -0.932 57.500 58.200 0.386 0.000 0.980 217 S CB 2.767 66.246 63.200 0.465 0.000 1.048 217 S HN 0.486 nan 8.310 nan 0.000 0.483 218 E N 0.168 120.479 120.200 0.186 0.000 2.392 218 E HA 0.782 5.136 4.350 0.006 0.000 0.269 218 E C -1.219 175.312 176.600 -0.115 0.000 0.924 218 E CA -1.414 55.004 56.400 0.031 0.000 0.784 218 E CB 2.389 32.158 29.700 0.115 0.000 1.292 218 E HN 0.916 nan 8.360 nan 0.000 0.447 219 A N 1.460 123.988 122.820 -0.486 0.000 2.520 219 A HA 0.733 5.057 4.320 0.006 0.000 0.298 219 A C -1.952 175.189 177.584 -0.740 0.000 1.051 219 A CA -0.479 51.325 52.037 -0.389 0.000 0.690 219 A CB 0.831 19.680 19.000 -0.251 0.000 1.281 219 A HN 0.524 nan 8.150 nan 0.000 0.402 220 Y N -0.083 120.266 120.300 0.081 0.000 2.597 220 Y HA 0.544 5.098 4.550 0.006 0.000 0.340 220 Y C -2.711 173.150 175.900 -0.065 0.000 1.097 220 Y CA -2.395 55.696 58.100 -0.014 0.000 1.037 220 Y CB 1.781 40.119 38.460 -0.204 0.000 1.305 220 Y HN 0.428 nan 8.280 nan 0.000 0.463 221 P HA 0.100 nan 4.420 nan 0.000 0.271 221 P C 0.565 177.815 177.300 -0.083 0.000 1.220 221 P CA 0.521 63.412 63.100 -0.348 0.000 0.768 221 P CB 0.833 32.247 31.700 -0.477 0.000 0.848 222 T N 2.514 117.000 114.554 -0.113 0.000 2.522 222 T HA -0.274 4.079 4.350 0.006 0.000 0.253 222 T C 1.134 175.668 174.700 -0.278 0.000 1.218 222 T CA 2.026 63.966 62.100 -0.266 0.000 1.155 222 T CB -1.132 67.396 68.868 -0.565 0.000 0.855 222 T HN 0.378 nan 8.240 nan 0.000 0.435 223 F N 1.065 121.101 119.950 0.142 0.000 2.710 223 F HA 0.243 4.772 4.527 0.004 0.000 0.298 223 F C 2.281 178.200 175.800 0.199 0.000 1.137 223 F CA 0.121 58.219 58.000 0.163 0.000 1.444 223 F CB -0.489 38.657 39.000 0.243 0.000 1.111 223 F HN 0.157 nan 8.300 nan 0.000 0.580 224 E N 0.586 120.955 120.200 0.282 0.000 2.268 224 E HA -0.139 4.214 4.350 0.006 0.000 0.195 224 E C 2.274 179.069 176.600 0.325 0.000 0.995 224 E CA 0.593 57.170 56.400 0.294 0.000 0.836 224 E CB -0.385 29.381 29.700 0.110 0.000 0.763 224 E HN 0.174 nan 8.360 nan 0.000 0.491 225 V N 0.644 120.664 119.914 0.177 0.000 2.688 225 V HA -0.236 3.888 4.120 0.006 0.000 0.256 225 V C 1.931 178.148 176.094 0.205 0.000 1.084 225 V CA 1.906 64.291 62.300 0.143 0.000 1.103 225 V CB -0.331 31.636 31.823 0.239 0.000 0.688 225 V HN 0.284 nan 8.190 nan 0.000 0.480 226 R N -0.933 119.636 120.500 0.116 0.000 2.189 226 R HA -0.036 4.307 4.340 0.006 0.000 0.223 226 R C 0.773 176.944 176.300 -0.215 0.000 1.092 226 R CA 0.613 56.644 56.100 -0.115 0.000 0.989 226 R CB -0.269 29.893 30.300 -0.230 0.000 0.876 226 R HN 0.642 nan 8.270 nan 0.000 0.457 227 H N 0.111 119.202 119.070 0.035 0.000 2.970 227 H HA 0.108 4.666 4.556 0.003 0.000 0.226 227 H C 1.196 176.327 175.328 -0.327 0.000 1.909 227 H CA 0.715 56.718 56.048 -0.075 0.000 1.388 227 H CB 0.296 30.064 29.762 0.009 0.000 1.773 227 H HN 0.493 nan 8.280 nan 0.000 0.559 228 G N 1.245 109.906 108.800 -0.232 0.000 2.579 228 G HA2 -0.380 3.584 3.960 0.006 0.000 0.222 228 G HA3 -0.380 3.584 3.960 0.006 0.000 0.222 228 G C 0.996 175.732 174.900 -0.273 0.000 1.201 228 G CA 0.365 45.278 45.100 -0.312 0.000 0.710 228 G HN 0.447 nan 8.290 nan 0.000 0.516 229 F N 2.593 122.490 119.950 -0.088 0.000 2.154 229 F HA -0.040 4.496 4.527 0.014 0.000 0.301 229 F C 2.707 178.510 175.800 0.005 0.000 1.087 229 F CA 2.117 60.045 58.000 -0.121 0.000 1.274 229 F CB -0.393 38.259 39.000 -0.580 0.000 1.009 229 F HN 0.530 nan 8.300 nan 0.000 0.485 230 K N 0.970 121.473 120.400 0.171 0.000 2.442 230 K HA 0.017 4.341 4.320 0.006 0.000 0.198 230 K C 1.952 178.626 176.600 0.123 0.000 1.044 230 K CA 1.028 57.426 56.287 0.185 0.000 0.948 230 K CB -0.651 31.826 32.500 -0.038 0.000 0.762 230 K HN 0.192 nan 8.250 nan 0.000 0.472 231 A N 2.065 124.931 122.820 0.075 0.000 2.024 231 A HA -0.093 4.230 4.320 0.006 0.000 0.220 231 A C 1.943 179.592 177.584 0.108 0.000 1.164 231 A CA 1.343 53.417 52.037 0.062 0.000 0.643 231 A CB -0.621 18.401 19.000 0.037 0.000 0.806 231 A HN 0.565 nan 8.150 nan 0.000 0.451 232 I N -3.048 117.617 120.570 0.158 0.000 3.810 232 I HA 0.495 4.668 4.170 0.006 0.000 0.322 232 I C 0.657 176.787 176.117 0.023 0.000 1.288 232 I CA -0.514 60.876 61.300 0.149 0.000 1.143 232 I CB -0.581 37.599 38.000 0.300 0.000 1.012 232 I HN 0.133 nan 8.210 nan 0.000 0.423 233 A N 1.468 124.343 122.820 0.091 0.000 2.271 233 A HA 0.739 5.063 4.320 0.006 0.000 0.317 233 A C -0.500 177.144 177.584 0.100 0.000 1.245 233 A CA -0.289 51.801 52.037 0.088 0.000 0.857 233 A CB 0.422 19.584 19.000 0.269 0.000 1.175 233 A HN 0.504 nan 8.150 nan 0.000 0.512 234 D N 0.682 121.120 120.400 0.063 0.000 3.344 234 D HA 0.174 4.818 4.640 0.006 0.000 0.308 234 D C 0.961 177.322 176.300 0.101 0.000 1.356 234 D CA 0.106 54.152 54.000 0.078 0.000 0.998 234 D CB -0.124 40.713 40.800 0.061 0.000 1.370 234 D HN 0.302 nan 8.370 nan 0.000 0.610 235 E N 0.457 120.718 120.200 0.103 0.000 2.331 235 E HA -0.212 4.142 4.350 0.006 0.000 0.199 235 E C 0.542 177.302 176.600 0.266 0.000 1.008 235 E CA 1.057 57.544 56.400 0.146 0.000 0.843 235 E CB -0.273 29.493 29.700 0.110 0.000 0.761 235 E HN 0.510 nan 8.360 nan 0.000 0.507 236 K N 0.631 121.144 120.400 0.189 0.000 2.372 236 K HA 0.155 4.479 4.320 0.006 0.000 0.200 236 K C -0.198 176.481 176.600 0.131 0.000 1.022 236 K CA 0.069 56.450 56.287 0.158 0.000 1.125 236 K CB 0.819 33.351 32.500 0.054 0.000 0.855 236 K HN -0.026 nan 8.250 nan 0.000 0.524 237 T N 1.433 116.106 114.554 0.199 0.000 2.824 237 T HA 0.357 4.711 4.350 0.006 0.000 0.280 237 T C -1.029 173.786 174.700 0.191 0.000 0.995 237 T CA -0.683 61.466 62.100 0.081 0.000 1.009 237 T CB 1.655 70.494 68.868 -0.048 0.000 0.955 237 T HN -0.054 nan 8.240 nan 0.000 0.452 238 L N 4.104 125.302 121.223 -0.043 0.000 2.296 238 L HA 0.696 5.039 4.340 0.006 0.000 0.286 238 L C -1.029 175.606 176.870 -0.391 0.000 1.023 238 L CA -0.519 54.224 54.840 -0.162 0.000 0.812 238 L CB 1.241 42.892 42.059 -0.680 0.000 1.223 238 L HN 0.444 nan 8.230 nan 0.000 0.421 239 V N 5.926 125.619 119.914 -0.368 0.000 2.398 239 V HA 0.468 4.591 4.120 0.006 0.000 0.286 239 V C -0.425 175.425 176.094 -0.407 0.000 1.026 239 V CA -0.657 61.338 62.300 -0.509 0.000 0.868 239 V CB 1.766 33.137 31.823 -0.754 0.000 0.982 239 V HN 0.520 nan 8.190 nan 0.000 0.443 240 V N 6.478 126.119 119.914 -0.454 0.000 2.313 240 V HA 0.378 4.501 4.120 0.006 0.000 0.278 240 V C -0.324 175.687 176.094 -0.138 0.000 1.017 240 V CA -0.486 61.635 62.300 -0.298 0.000 0.823 240 V CB 1.362 32.941 31.823 -0.406 0.000 1.010 240 V HN 0.655 nan 8.190 nan 0.000 0.443 241 L N 7.027 128.206 121.223 -0.075 0.000 2.264 241 L HA 0.628 4.971 4.340 0.006 0.000 0.289 241 L C -0.221 176.668 176.870 0.032 0.000 1.044 241 L CA 0.148 54.976 54.840 -0.019 0.000 0.807 241 L CB 1.127 43.184 42.059 -0.003 0.000 1.192 241 L HN 0.596 nan 8.230 nan 0.000 0.425 242 M N 6.467 126.094 119.600 0.045 0.000 2.149 242 M HA 0.564 5.048 4.480 0.006 0.000 0.342 242 M C -1.126 175.169 176.300 -0.009 0.000 1.068 242 M CA -0.649 54.706 55.300 0.092 0.000 0.991 242 M CB 1.843 34.468 32.600 0.042 0.000 1.596 242 M HN 0.467 nan 8.290 nan 0.000 0.439 243 V N 3.468 123.402 119.914 0.034 0.000 2.817 243 V HA 0.216 4.339 4.120 0.006 0.000 0.303 243 V C 0.184 176.292 176.094 0.024 0.000 1.151 243 V CA -0.236 62.026 62.300 -0.063 0.000 0.929 243 V CB 2.163 33.814 31.823 -0.286 0.000 1.030 243 V HN 1.024 nan 8.190 nan 0.000 0.427 244 E N 3.806 124.022 120.200 0.026 0.000 2.016 244 E HA -0.070 4.284 4.350 0.006 0.000 0.190 244 E C 0.309 176.942 176.600 0.055 0.000 0.985 244 E CA 1.190 57.641 56.400 0.086 0.000 0.802 244 E CB 0.352 30.094 29.700 0.071 0.000 0.762 244 E HN 0.692 nan 8.360 nan 0.000 0.448 245 E N 1.329 121.555 120.200 0.044 0.000 2.437 245 E HA 0.231 4.584 4.350 0.006 0.000 0.238 245 E C -2.566 174.082 176.600 0.080 0.000 0.969 245 E CA -2.830 53.610 56.400 0.066 0.000 0.759 245 E CB 1.284 31.040 29.700 0.093 0.000 1.283 245 E HN 0.034 nan 8.360 nan 0.000 0.416 246 P HA 0.248 nan 4.420 nan 0.000 0.274 246 P C -0.620 176.863 177.300 0.305 0.000 1.231 246 P CA -0.291 62.744 63.100 -0.109 0.000 0.790 246 P CB 0.492 32.071 31.700 -0.203 0.000 0.951 247 F N -1.290 118.930 119.950 0.450 0.000 2.814 247 F HA 0.553 5.083 4.527 0.005 0.000 0.353 247 F C 1.447 177.436 175.800 0.315 0.000 1.177 247 F CA -1.198 56.972 58.000 0.282 0.000 1.036 247 F CB -0.388 38.710 39.000 0.164 0.000 1.455 247 F HN 0.102 nan 8.300 nan 0.000 0.520 248 E N 0.320 120.770 120.200 0.416 0.000 2.108 248 E HA -0.205 4.148 4.350 0.006 0.000 0.203 248 E C 1.491 178.225 176.600 0.223 0.000 1.022 248 E CA 2.674 59.252 56.400 0.296 0.000 0.823 248 E CB -0.506 29.406 29.700 0.353 0.000 0.744 248 E HN 0.697 nan 8.360 nan 0.000 0.456 249 W N 0.417 121.550 121.300 -0.278 0.000 2.350 249 W HA -0.117 4.547 4.660 0.006 0.000 0.289 249 W C 2.214 178.586 176.519 -0.245 0.000 1.215 249 W CA 1.484 58.581 57.345 -0.413 0.000 1.236 249 W CB -1.141 27.801 29.460 -0.863 0.000 1.130 249 W HN 0.377 nan 8.180 nan 0.000 0.541 250 H N -1.290 117.783 119.070 0.006 0.000 2.357 250 H HA -0.123 4.437 4.556 0.006 0.000 0.301 250 H C 1.993 177.365 175.328 0.073 0.000 1.082 250 H CA 1.979 58.072 56.048 0.075 0.000 1.342 250 H CB -0.299 29.441 29.762 -0.035 0.000 1.389 250 H HN 0.181 nan 8.280 nan 0.000 0.511 251 E N 1.172 121.471 120.200 0.165 0.000 2.077 251 E HA -0.179 4.175 4.350 0.006 0.000 0.193 251 E C 1.687 178.332 176.600 0.075 0.000 0.989 251 E CA 0.995 57.461 56.400 0.110 0.000 0.800 251 E CB 0.151 29.907 29.700 0.094 0.000 0.746 251 E HN 0.409 nan 8.360 nan 0.000 0.452 252 K N 0.172 120.604 120.400 0.054 0.000 2.097 252 K HA -0.165 4.159 4.320 0.006 0.000 0.206 252 K C 2.231 178.824 176.600 -0.011 0.000 1.049 252 K CA 0.957 57.237 56.287 -0.010 0.000 0.933 252 K CB -0.161 32.288 32.500 -0.085 0.000 0.717 252 K HN 0.128 nan 8.250 nan 0.000 0.442 253 L N 0.949 122.205 121.223 0.055 0.000 2.056 253 L HA -0.152 4.192 4.340 0.006 0.000 0.207 253 L C 2.035 179.000 176.870 0.159 0.000 1.078 253 L CA 1.378 56.272 54.840 0.089 0.000 0.749 253 L CB -0.240 41.944 42.059 0.209 0.000 0.901 253 L HN -0.102 nan 8.230 nan 0.000 0.433 254 V N -0.029 119.985 119.914 0.167 0.000 2.295 254 V HA -0.337 3.786 4.120 0.006 0.000 0.246 254 V C 2.624 178.789 176.094 0.118 0.000 1.049 254 V CA 2.183 64.584 62.300 0.168 0.000 1.024 254 V CB -0.720 31.166 31.823 0.105 0.000 0.648 254 V HN 0.547 nan 8.190 nan 0.000 0.447 255 K N 0.093 120.525 120.400 0.054 0.000 2.097 255 K HA -0.267 4.057 4.320 0.006 0.000 0.206 255 K C 2.195 178.786 176.600 -0.015 0.000 1.049 255 K CA 2.040 58.335 56.287 0.013 0.000 0.933 255 K CB -0.159 32.337 32.500 -0.007 0.000 0.717 255 K HN 0.589 nan 8.250 nan 0.000 0.442 256 E N -0.491 119.671 120.200 -0.063 0.000 2.051 256 E HA -0.195 4.158 4.350 0.006 0.000 0.192 256 E C 1.717 178.207 176.600 -0.184 0.000 0.991 256 E CA 1.376 57.672 56.400 -0.175 0.000 0.799 256 E CB -0.108 29.411 29.700 -0.303 0.000 0.748 256 E HN 0.307 nan 8.360 nan 0.000 0.449 257 F N 1.091 121.023 119.950 -0.030 0.000 2.186 257 F HA -0.046 4.484 4.527 0.005 0.000 0.299 257 F C 2.261 178.039 175.800 -0.035 0.000 1.090 257 F CA 1.111 59.093 58.000 -0.029 0.000 1.307 257 F CB -0.083 38.900 39.000 -0.027 0.000 1.019 257 F HN -0.076 nan 8.300 nan 0.000 0.489 258 K N -0.273 120.209 120.400 0.136 0.000 2.148 258 K HA -0.202 4.122 4.320 0.006 0.000 0.204 258 K C 1.725 178.335 176.600 0.018 0.000 1.050 258 K CA 1.384 57.700 56.287 0.048 0.000 0.942 258 K CB -0.391 32.116 32.500 0.011 0.000 0.724 258 K HN 0.155 nan 8.250 nan 0.000 0.446 259 N N 1.366 120.067 118.700 0.002 0.000 2.309 259 N HA -0.145 4.599 4.740 0.006 0.000 0.182 259 N C 1.308 176.812 175.510 -0.011 0.000 1.018 259 N CA 1.061 54.100 53.050 -0.019 0.000 0.876 259 N CB 0.200 38.661 38.487 -0.044 0.000 0.972 259 N HN 0.203 nan 8.380 nan 0.000 0.434 260 Q N -1.466 118.338 119.800 0.007 0.000 2.451 260 Q HA 0.188 4.531 4.340 0.006 0.000 0.206 260 Q C 0.764 176.791 176.000 0.046 0.000 0.947 260 Q CA 0.550 56.367 55.803 0.024 0.000 0.937 260 Q CB 0.441 29.204 28.738 0.042 0.000 1.025 260 Q HN 0.516 nan 8.270 nan 0.000 0.511 261 G N 0.226 109.050 108.800 0.041 0.000 2.195 261 G HA2 -0.252 3.712 3.960 0.006 0.000 0.224 261 G HA3 -0.252 3.712 3.960 0.006 0.000 0.224 261 G C 0.272 175.195 174.900 0.038 0.000 0.990 261 G CA -0.152 44.967 45.100 0.032 0.000 0.639 261 G HN 0.507 nan 8.290 nan 0.000 0.514 262 A N 0.249 123.112 122.820 0.072 0.000 2.366 262 A HA 0.667 4.991 4.320 0.006 0.000 0.249 262 A C 0.517 178.080 177.584 -0.035 0.000 1.084 262 A CA 0.395 52.471 52.037 0.064 0.000 0.794 262 A CB 0.426 19.486 19.000 0.099 0.000 1.034 262 A HN 0.381 nan 8.150 nan 0.000 0.491 263 K N 0.071 120.406 120.400 -0.109 0.000 2.123 263 K HA 0.603 4.927 4.320 0.006 0.000 0.259 263 K C -1.330 175.219 176.600 -0.085 0.000 0.960 263 K CA -0.570 55.591 56.287 -0.211 0.000 0.872 263 K CB 1.920 34.092 32.500 -0.546 0.000 1.079 263 K HN 0.378 nan 8.250 nan 0.000 0.440 264 V N 3.243 123.118 119.914 -0.065 0.000 2.588 264 V HA 0.296 4.420 4.120 0.006 0.000 0.304 264 V C -1.044 175.079 176.094 0.048 0.000 1.042 264 V CA -1.022 61.253 62.300 -0.042 0.000 0.877 264 V CB 1.568 33.369 31.823 -0.036 0.000 0.996 264 V HN 0.536 nan 8.190 nan 0.000 0.425 265 L N 6.482 127.724 121.223 0.032 0.000 2.287 265 L HA 0.747 5.090 4.340 0.006 0.000 0.287 265 L C -0.636 176.245 176.870 0.018 0.000 1.022 265 L CA 0.031 54.923 54.840 0.086 0.000 0.814 265 L CB 1.686 43.743 42.059 -0.004 0.000 1.217 265 L HN 0.423 nan 8.230 nan 0.000 0.420 266 V N 6.987 126.928 119.914 0.044 0.000 2.370 266 V HA 0.465 4.589 4.120 0.006 0.000 0.283 266 V C 0.093 176.195 176.094 0.013 0.000 1.023 266 V CA -0.331 61.983 62.300 0.023 0.000 0.857 266 V CB 1.455 33.291 31.823 0.022 0.000 0.985 266 V HN 0.642 nan 8.190 nan 0.000 0.443 267 I N 4.517 125.102 120.570 0.025 0.000 2.355 267 I HA 0.627 4.800 4.170 0.006 0.000 0.288 267 I C 0.124 176.283 176.117 0.070 0.000 0.999 267 I CA 0.232 61.518 61.300 -0.022 0.000 1.163 267 I CB 1.642 39.649 38.000 0.011 0.000 1.316 267 I HN 0.665 nan 8.210 nan 0.000 0.454 268 S N 3.987 119.668 115.700 -0.031 0.000 2.656 268 S HA 0.425 4.898 4.470 0.006 0.000 0.273 268 S C -0.566 174.032 174.600 -0.003 0.000 1.168 268 S CA -0.752 57.484 58.200 0.061 0.000 0.817 268 S CB 1.517 64.734 63.200 0.028 0.000 1.146 268 S HN 0.669 nan 8.310 nan 0.000 0.475 269 N N 1.047 119.788 118.700 0.068 0.000 2.321 269 N HA 0.296 5.040 4.740 0.006 0.000 0.242 269 N C -0.902 174.628 175.510 0.035 0.000 1.141 269 N CA -0.174 52.901 53.050 0.042 0.000 0.864 269 N CB 1.172 39.712 38.487 0.088 0.000 1.100 269 N HN 0.336 nan 8.380 nan 0.000 0.510 270 S N 0.345 116.059 115.700 0.023 0.000 2.542 270 S HA 0.439 4.913 4.470 0.006 0.000 0.293 270 S C -2.120 172.490 174.600 0.016 0.000 1.089 270 S CA -1.711 56.503 58.200 0.024 0.000 0.961 270 S CB 1.406 64.621 63.200 0.025 0.000 1.062 270 S HN -0.041 nan 8.310 nan 0.000 0.483 271 P HA 0.073 nan 4.420 nan 0.000 0.245 271 P C -0.207 177.104 177.300 0.018 0.000 1.206 271 P CA 0.135 63.244 63.100 0.016 0.000 0.781 271 P CB 0.057 31.766 31.700 0.016 0.000 0.994 272 Q N 1.107 120.921 119.800 0.024 0.000 2.330 272 Q HA 0.055 4.398 4.340 0.006 0.000 0.279 272 Q C 0.001 176.016 176.000 0.025 0.000 1.024 272 Q CA 0.253 56.074 55.803 0.029 0.000 0.900 272 Q CB 0.169 28.932 28.738 0.041 0.000 1.221 272 Q HN 0.018 nan 8.270 nan 0.000 0.396 273 D N 2.892 123.307 120.400 0.025 0.000 2.347 273 D HA 0.117 4.761 4.640 0.006 0.000 0.235 273 D C -0.034 176.283 176.300 0.029 0.000 1.149 273 D CA -0.089 53.923 54.000 0.021 0.000 0.850 273 D CB 0.615 41.423 40.800 0.013 0.000 1.061 273 D HN 0.478 nan 8.370 nan 0.000 0.487 274 L N 3.007 124.249 121.223 0.032 0.000 2.607 274 L HA 0.316 4.660 4.340 0.006 0.000 0.228 274 L C 1.576 178.467 176.870 0.034 0.000 1.123 274 L CA 0.189 55.056 54.840 0.046 0.000 0.890 274 L CB 0.007 42.103 42.059 0.061 0.000 1.103 274 L HN 0.743 nan 8.230 nan 0.000 0.468 275 G N 0.082 108.891 108.800 0.015 0.000 2.159 275 G HA2 -0.213 3.751 3.960 0.006 0.000 0.227 275 G HA3 -0.213 3.751 3.960 0.006 0.000 0.227 275 G C 0.311 175.199 174.900 -0.019 0.000 0.986 275 G CA 0.027 45.126 45.100 -0.002 0.000 0.651 275 G HN 0.425 nan 8.290 nan 0.000 0.523 276 Q N 0.606 120.399 119.800 -0.013 0.000 2.454 276 Q HA 0.243 4.586 4.340 0.006 0.000 0.247 276 Q C 0.185 176.128 176.000 -0.094 0.000 1.028 276 Q CA 0.639 56.424 55.803 -0.030 0.000 0.910 276 Q CB 0.979 29.721 28.738 0.005 0.000 1.276 276 Q HN 0.320 nan 8.270 nan 0.000 0.489 277 D N 0.113 120.405 120.400 -0.180 0.000 2.240 277 D HA 0.026 4.670 4.640 0.006 0.000 0.206 277 D C -0.205 175.754 176.300 -0.569 0.000 0.963 277 D CA 1.131 54.871 54.000 -0.434 0.000 0.863 277 D CB 0.255 40.671 40.800 -0.641 0.000 0.973 277 D HN 0.445 nan 8.370 nan 0.000 0.501 278 Y N 0.006 120.315 120.300 0.015 0.000 2.462 278 Y HA 0.394 4.947 4.550 0.005 0.000 0.346 278 Y C -0.209 175.763 175.900 0.120 0.000 0.976 278 Y CA -0.849 57.318 58.100 0.111 0.000 1.044 278 Y CB 2.320 40.790 38.460 0.018 0.000 1.230 278 Y HN -0.378 nan 8.280 nan 0.000 0.455 279 S N 3.464 119.376 115.700 0.353 0.000 2.571 279 S HA 0.686 5.160 4.470 0.006 0.000 0.284 279 S C -1.108 173.539 174.600 0.078 0.000 1.128 279 S CA -0.640 57.650 58.200 0.151 0.000 0.970 279 S CB 1.078 64.320 63.200 0.068 0.000 1.039 279 S HN 0.490 nan 8.310 nan 0.000 0.485 280 I N 2.506 123.035 120.570 -0.068 0.000 2.468 280 I HA 0.312 4.486 4.170 0.006 0.000 0.284 280 I C -0.459 175.470 176.117 -0.314 0.000 1.038 280 I CA -0.350 60.713 61.300 -0.395 0.000 1.083 280 I CB 1.784 39.431 38.000 -0.589 0.000 1.223 280 I HN 0.534 nan 8.210 nan 0.000 0.443 281 E N 7.052 127.154 120.200 -0.164 0.000 2.156 281 E HA 0.585 4.938 4.350 0.006 0.000 0.279 281 E C -1.052 175.513 176.600 -0.058 0.000 0.965 281 E CA -0.573 55.784 56.400 -0.072 0.000 0.789 281 E CB 2.140 31.851 29.700 0.018 0.000 1.098 281 E HN 0.428 nan 8.360 nan 0.000 0.397 282 L N 3.948 125.086 121.223 -0.141 0.000 2.330 282 L HA 0.490 4.834 4.340 0.006 0.000 0.271 282 L C -2.292 174.548 176.870 -0.050 0.000 1.013 282 L CA -2.594 52.168 54.840 -0.129 0.000 0.816 282 L CB 1.293 43.145 42.059 -0.346 0.000 1.287 282 L HN 0.270 nan 8.230 nan 0.000 0.435 283 P HA 0.082 nan 4.420 nan 0.000 0.267 283 P C -0.884 176.432 177.300 0.028 0.000 1.205 283 P CA -0.148 62.958 63.100 0.011 0.000 0.765 283 P CB 0.432 32.140 31.700 0.013 0.000 0.828 284 R N 3.709 124.233 120.500 0.041 0.000 2.340 284 R HA 0.409 4.752 4.340 0.006 0.000 0.300 284 R C -0.369 175.971 176.300 0.067 0.000 1.069 284 R CA -0.189 55.950 56.100 0.065 0.000 0.984 284 R CB 0.053 30.389 30.300 0.060 0.000 1.003 284 R HN 0.475 nan 8.270 nan 0.000 0.459 285 L N 1.194 122.470 121.223 0.087 0.000 2.211 285 L HA 0.411 4.755 4.340 0.006 0.000 0.259 285 L C 0.222 177.149 176.870 0.095 0.000 1.031 285 L CA -1.171 53.721 54.840 0.087 0.000 0.877 285 L CB 1.418 43.536 42.059 0.098 0.000 1.457 285 L HN 0.560 nan 8.230 nan 0.000 0.466 286 S N 0.048 115.807 115.700 0.099 0.000 2.558 286 S HA -0.074 4.399 4.470 0.006 0.000 0.291 286 S C 1.117 175.786 174.600 0.114 0.000 1.306 286 S CA 0.100 58.362 58.200 0.103 0.000 1.056 286 S CB 0.385 63.652 63.200 0.112 0.000 0.836 286 S HN 0.663 nan 8.310 nan 0.000 0.504 287 K N 2.519 122.979 120.400 0.099 0.000 2.077 287 K HA -0.239 4.085 4.320 0.006 0.000 0.213 287 K C 1.430 178.089 176.600 0.099 0.000 1.051 287 K CA 2.408 58.746 56.287 0.084 0.000 0.929 287 K CB -0.364 32.169 32.500 0.056 0.000 0.715 287 K HN 0.886 nan 8.250 nan 0.000 0.451 288 D N -0.324 120.148 120.400 0.119 0.000 2.178 288 D HA -0.134 4.510 4.640 0.006 0.000 0.202 288 D C 1.519 177.980 176.300 0.268 0.000 0.974 288 D CA 1.389 55.487 54.000 0.162 0.000 0.841 288 D CB -0.276 40.642 40.800 0.197 0.000 0.953 288 D HN 0.288 nan 8.370 nan 0.000 0.478 289 A N -0.059 122.902 122.820 0.235 0.000 2.147 289 A HA 0.032 4.356 4.320 0.006 0.000 0.211 289 A C 1.938 179.675 177.584 0.256 0.000 1.160 289 A CA 0.620 52.831 52.037 0.289 0.000 0.781 289 A CB -0.812 18.328 19.000 0.234 0.000 0.842 289 A HN 0.198 nan 8.150 nan 0.000 0.475 290 N N 0.812 119.631 118.700 0.198 0.000 2.184 290 N HA -0.120 4.624 4.740 0.006 0.000 0.190 290 N C -1.262 174.394 175.510 0.243 0.000 1.011 290 N CA 1.966 55.132 53.050 0.193 0.000 0.867 290 N CB -0.559 38.022 38.487 0.155 0.000 0.993 290 N HN 0.302 nan 8.380 nan 0.000 0.433 291 P HA -0.006 nan 4.420 nan 0.000 0.223 291 P C 1.177 178.603 177.300 0.210 0.000 1.151 291 P CA 0.684 63.828 63.100 0.072 0.000 0.787 291 P CB 0.110 31.742 31.700 -0.113 0.000 0.788 292 I N 0.333 121.040 120.570 0.228 0.000 2.113 292 I HA -0.229 3.944 4.170 0.006 0.000 0.242 292 I C -0.591 175.621 176.117 0.158 0.000 1.064 292 I CA 2.153 63.578 61.300 0.209 0.000 1.320 292 I CB -1.884 36.246 38.000 0.217 0.000 1.028 292 I HN 0.033 nan 8.210 nan 0.000 0.406 293 P HA -0.150 nan 4.420 nan 0.000 0.225 293 P C 1.075 178.368 177.300 -0.012 0.000 1.148 293 P CA 1.296 64.417 63.100 0.035 0.000 0.779 293 P CB -0.087 31.598 31.700 -0.025 0.000 0.780 294 Y N -1.211 119.072 120.300 -0.027 0.000 2.314 294 Y HA -0.104 4.450 4.550 0.006 0.000 0.293 294 Y C 2.238 178.088 175.900 -0.085 0.000 1.129 294 Y CA 0.700 58.764 58.100 -0.059 0.000 1.201 294 Y CB -0.921 37.497 38.460 -0.071 0.000 0.999 294 Y HN -0.137 nan 8.280 nan 0.000 0.541 295 L N 0.769 122.033 121.223 0.069 0.000 1.989 295 L HA -0.159 4.185 4.340 0.006 0.000 0.211 295 L C -0.272 176.571 176.870 -0.044 0.000 1.071 295 L CA 2.046 56.857 54.840 -0.047 0.000 0.749 295 L CB -2.592 39.438 42.059 -0.048 0.000 0.890 295 L HN 0.168 nan 8.230 nan 0.000 0.431 296 P HA -0.151 nan 4.420 nan 0.000 0.220 296 P C 1.976 179.277 177.300 0.002 0.000 1.148 296 P CA 1.151 64.248 63.100 -0.004 0.000 0.803 296 P CB 0.037 31.744 31.700 0.012 0.000 0.782 297 I N 0.539 121.104 120.570 -0.008 0.000 2.142 297 I HA -0.156 4.018 4.170 0.006 0.000 0.240 297 I C 2.678 178.806 176.117 0.019 0.000 1.078 297 I CA 1.564 62.861 61.300 -0.004 0.000 1.343 297 I CB -1.736 36.220 38.000 -0.073 0.000 1.046 297 I HN -0.068 nan 8.210 nan 0.000 0.405 298 V N -0.921 118.989 119.914 -0.007 0.000 2.626 298 V HA -0.204 3.920 4.120 0.006 0.000 0.252 298 V C 2.201 178.271 176.094 -0.040 0.000 1.067 298 V CA 1.207 63.494 62.300 -0.022 0.000 1.081 298 V CB -1.097 30.618 31.823 -0.179 0.000 0.686 298 V HN 0.394 nan 8.190 nan 0.000 0.468 299 Q N 0.289 120.057 119.800 -0.053 0.000 2.079 299 Q HA 0.030 4.374 4.340 0.006 0.000 0.200 299 Q C 2.317 178.338 176.000 0.035 0.000 0.974 299 Q CA 1.920 57.700 55.803 -0.038 0.000 0.840 299 Q CB -0.289 28.415 28.738 -0.057 0.000 0.898 299 Q HN 0.607 nan 8.270 nan 0.000 0.430 300 L N 0.110 121.374 121.223 0.067 0.000 2.093 300 L HA -0.179 4.164 4.340 0.006 0.000 0.208 300 L C 2.297 179.321 176.870 0.256 0.000 1.085 300 L CA 0.444 55.387 54.840 0.171 0.000 0.755 300 L CB -0.338 41.841 42.059 0.201 0.000 0.904 300 L HN 0.270 nan 8.230 nan 0.000 0.435 301 L N -0.690 120.634 121.223 0.169 0.000 2.046 301 L HA -0.179 4.164 4.340 0.006 0.000 0.208 301 L C 2.552 179.504 176.870 0.137 0.000 1.077 301 L CA 1.812 56.747 54.840 0.158 0.000 0.747 301 L CB -0.465 41.667 42.059 0.122 0.000 0.896 301 L HN 0.083 nan 8.230 nan 0.000 0.432 302 S N -1.568 114.192 115.700 0.100 0.000 2.368 302 S HA -0.208 4.265 4.470 0.006 0.000 0.224 302 S C 1.819 176.413 174.600 -0.011 0.000 1.029 302 S CA 1.341 59.564 58.200 0.038 0.000 0.988 302 S CB -0.664 62.548 63.200 0.020 0.000 0.838 302 S HN 0.636 nan 8.310 nan 0.000 0.462 303 Y N 1.181 121.420 120.300 -0.103 0.000 2.114 303 Y HA -0.216 4.337 4.550 0.006 0.000 0.284 303 Y C 1.990 177.723 175.900 -0.278 0.000 1.143 303 Y CA 1.447 59.415 58.100 -0.220 0.000 1.135 303 Y CB -0.604 37.662 38.460 -0.323 0.000 0.980 303 Y HN 0.197 nan 8.280 nan 0.000 0.499 304 Y N 0.261 120.533 120.300 -0.046 0.000 2.293 304 Y HA -0.139 4.414 4.550 0.006 0.000 0.291 304 Y C 2.448 178.214 175.900 -0.224 0.000 1.137 304 Y CA 1.754 59.768 58.100 -0.144 0.000 1.202 304 Y CB -0.480 37.982 38.460 0.003 0.000 0.990 304 Y HN 0.082 nan 8.280 nan 0.000 0.537 305 K N 0.632 120.975 120.400 -0.094 0.000 2.057 305 K HA -0.078 4.245 4.320 0.006 0.000 0.206 305 K C 2.165 178.588 176.600 -0.296 0.000 1.050 305 K CA 1.300 57.435 56.287 -0.253 0.000 0.935 305 K CB -0.581 31.713 32.500 -0.344 0.000 0.715 305 K HN 0.157 nan 8.250 nan 0.000 0.439 306 A N 0.126 122.770 122.820 -0.292 0.000 1.877 306 A HA -0.118 4.206 4.320 0.006 0.000 0.216 306 A C 2.315 179.723 177.584 -0.293 0.000 1.186 306 A CA 1.959 53.830 52.037 -0.277 0.000 0.620 306 A CB -0.890 17.943 19.000 -0.278 0.000 0.822 306 A HN 0.116 nan 8.150 nan 0.000 0.443 307 V N 1.096 120.764 119.914 -0.409 0.000 2.490 307 V HA -0.232 3.892 4.120 0.006 0.000 0.250 307 V C 2.929 178.911 176.094 -0.187 0.000 1.061 307 V CA 2.286 64.386 62.300 -0.333 0.000 1.064 307 V CB -0.885 30.680 31.823 -0.430 0.000 0.670 307 V HN 0.833 nan 8.190 nan 0.000 0.461 308 S N 0.478 116.077 115.700 -0.168 0.000 2.447 308 S HA -0.151 4.322 4.470 0.006 0.000 0.233 308 S C 1.819 176.339 174.600 -0.132 0.000 1.006 308 S CA 0.977 59.098 58.200 -0.131 0.000 0.957 308 S CB -0.376 62.734 63.200 -0.151 0.000 0.773 308 S HN 0.638 nan 8.310 nan 0.000 0.507 309 R N 0.514 120.926 120.500 -0.147 0.000 2.359 309 R HA 0.330 4.674 4.340 0.006 0.000 0.231 309 R C 1.296 177.541 176.300 -0.091 0.000 0.913 309 R CA 0.363 56.398 56.100 -0.109 0.000 1.075 309 R CB 0.004 30.245 30.300 -0.098 0.000 1.087 309 R HN 0.527 nan 8.270 nan 0.000 0.515 310 G N 1.320 110.058 108.800 -0.103 0.000 2.160 310 G HA2 -0.278 3.686 3.960 0.006 0.000 0.251 310 G HA3 -0.278 3.686 3.960 0.006 0.000 0.251 310 G C -0.012 174.832 174.900 -0.093 0.000 1.008 310 G CA 0.044 45.091 45.100 -0.088 0.000 0.724 310 G HN 0.173 nan 8.290 nan 0.000 0.514 311 L N -0.558 120.595 121.223 -0.117 0.000 2.352 311 L HA 0.564 4.907 4.340 0.006 0.000 0.269 311 L C 0.394 177.188 176.870 -0.127 0.000 1.034 311 L CA -1.273 53.500 54.840 -0.112 0.000 0.806 311 L CB 1.331 43.325 42.059 -0.107 0.000 1.244 311 L HN 0.116 nan 8.230 nan 0.000 0.447 312 N N 2.049 120.689 118.700 -0.100 0.000 2.546 312 N HA 0.247 4.991 4.740 0.006 0.000 0.238 312 N C -1.799 173.669 175.510 -0.069 0.000 0.984 312 N CA -2.217 50.784 53.050 -0.082 0.000 0.935 312 N CB 1.249 39.702 38.487 -0.057 0.000 1.122 312 N HN 0.246 nan 8.380 nan 0.000 0.510 313 P HA -0.059 nan 4.420 nan 0.000 0.222 313 P C 0.103 177.407 177.300 0.007 0.000 1.147 313 P CA 0.855 63.937 63.100 -0.031 0.000 0.790 313 P CB 0.604 32.299 31.700 -0.008 0.000 0.780 314 D N 0.137 120.545 120.400 0.013 0.000 2.144 314 D HA -0.076 4.568 4.640 0.006 0.000 0.200 314 D C 0.251 176.551 176.300 -0.000 0.000 0.978 314 D CA 1.268 55.275 54.000 0.012 0.000 0.833 314 D CB -0.504 40.302 40.800 0.010 0.000 0.961 314 D HN 0.243 nan 8.370 nan 0.000 0.470 315 N N -0.011 118.680 118.700 -0.014 0.000 2.750 315 N HA 0.261 5.004 4.740 0.006 0.000 0.253 315 N C -2.751 172.735 175.510 -0.039 0.000 1.408 315 N CA -0.911 52.128 53.050 -0.019 0.000 0.780 315 N CB 1.996 40.472 38.487 -0.019 0.000 1.191 315 N HN -0.104 nan 8.380 nan 0.000 0.511 316 P HA 0.061 nan 4.420 nan 0.000 0.269 316 P C -0.228 177.013 177.300 -0.098 0.000 1.209 316 P CA -0.327 62.737 63.100 -0.059 0.000 0.776 316 P CB 0.556 32.242 31.700 -0.023 0.000 0.876 317 R N 2.158 122.533 120.500 -0.208 0.000 2.640 317 R HA 0.039 4.383 4.340 0.006 0.000 0.270 317 R C -0.381 175.736 176.300 -0.306 0.000 1.024 317 R CA -0.076 55.774 56.100 -0.417 0.000 1.085 317 R CB -0.616 29.205 30.300 -0.798 0.000 0.963 317 R HN 0.375 nan 8.270 nan 0.000 0.426 318 F N -1.674 118.270 119.950 -0.011 0.000 2.732 318 F HA -0.273 4.258 4.527 0.006 0.000 0.443 318 F C 0.004 175.790 175.800 -0.022 0.000 0.572 318 F CA 0.230 58.219 58.000 -0.017 0.000 1.050 318 F CB -1.699 37.292 39.000 -0.014 0.000 1.665 318 F HN 0.433 nan 8.300 nan 0.000 0.278 319 L N 1.498 122.800 121.223 0.132 0.000 2.357 319 L HA 0.465 4.808 4.340 0.006 0.000 0.273 319 L C 0.426 177.320 176.870 0.040 0.000 1.080 319 L CA -0.538 54.347 54.840 0.075 0.000 0.803 319 L CB 0.933 43.024 42.059 0.054 0.000 1.174 319 L HN -0.129 nan 8.230 nan 0.000 0.443 320 D N 0.911 121.324 120.400 0.022 0.000 2.228 320 D HA 0.142 4.786 4.640 0.006 0.000 0.247 320 D C 0.506 176.814 176.300 0.013 0.000 0.995 320 D CA -0.553 53.452 54.000 0.008 0.000 0.903 320 D CB 2.401 43.193 40.800 -0.014 0.000 1.205 320 D HN 0.306 nan 8.370 nan 0.000 0.459 321 K N 0.187 120.596 120.400 0.013 0.000 2.057 321 K HA -0.029 4.295 4.320 0.006 0.000 0.207 321 K C -0.031 176.583 176.600 0.024 0.000 1.049 321 K CA 1.248 57.547 56.287 0.020 0.000 0.931 321 K CB 0.138 32.650 32.500 0.020 0.000 0.714 321 K HN 0.239 nan 8.250 nan 0.000 0.440 322 V N 1.147 121.073 119.914 0.019 0.000 2.588 322 V HA 0.292 4.415 4.120 0.006 0.000 0.304 322 V C -0.933 175.166 176.094 0.008 0.000 1.042 322 V CA -1.189 61.125 62.300 0.024 0.000 0.877 322 V CB 1.946 33.786 31.823 0.030 0.000 0.996 322 V HN -0.171 nan 8.190 nan 0.000 0.425 323 V N 6.192 126.116 119.914 0.016 0.000 2.427 323 V HA 0.430 4.554 4.120 0.006 0.000 0.268 323 V C 0.403 176.503 176.094 0.011 0.000 1.046 323 V CA -0.161 62.129 62.300 -0.015 0.000 0.970 323 V CB 0.499 32.334 31.823 0.020 0.000 1.001 323 V HN 0.795 nan 8.190 nan 0.000 0.476 324 R N 2.942 123.402 120.500 -0.067 0.000 2.854 324 R HA 0.605 4.949 4.340 0.006 0.000 0.271 324 R C -1.413 174.823 176.300 -0.107 0.000 0.996 324 R CA -0.602 55.505 56.100 0.011 0.000 0.961 324 R CB 2.380 32.692 30.300 0.019 0.000 1.182 324 R HN 0.603 nan 8.270 nan 0.000 0.479 325 W N 0.000 121.317 121.300 0.028 0.000 2.388 325 W HA 0.000 4.663 4.660 0.005 0.000 0.303 325 W CA 0.000 57.363 57.345 0.029 0.000 1.226 325 W CB 0.000 29.485 29.460 0.042 0.000 1.126 325 W HN 0.000 nan 8.180 nan 0.000 0.535