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 2dpi_1_A DATA FIRST_RESID 26 DATA SEQUENCE SSRVIVHVDL DCFYAQVEMI SNPELKDKPL GVQQKYLVVT CNYEARKLGV DATA SEQUENCE KKLMNVRDAK EKCPQLVLVN GEDLTRYREM SYKVTELLEE FSPVVERLGF DATA SEQUENCE DENFVDLTEM VEKRLQQLQS DELSAVTVSG HVYNNQSINL LDVLHIRLLV DATA SEQUENCE GSQIAAEMRE AMYNQLGLTG CAGVASNKLL AKLVSGVFKP NQQTVLLPES DATA SEQUENCE CQHLIHSLNH IKEIPGIGYK TAKCLEALGI NSVRDLQTFS PKILEKELGI DATA SEQUENCE SVAQRIQKLS FGEDNSPVIL SGPPQSFSEE DSFKKCSSEV EAKNKIEELL DATA SEQUENCE ASLLNRVCQD GRKPHTVRLI IRRYSSEKHY GRESRQCPIP SHVIQXXXXX DATA SEQUENCE XXXVMTPMVD ILMKLFRNMX XXXXXXXXTL LSVCFCNLK 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.604 174.600 0.007 0.000 1.055 26 S CA 0.000 58.202 58.200 0.004 0.000 1.107 26 S CB 0.000 63.202 63.200 0.003 0.000 0.593 27 S N 2.519 118.226 115.700 0.011 0.000 2.488 27 S HA 0.518 4.993 4.470 0.009 0.000 0.278 27 S C -0.275 174.336 174.600 0.019 0.000 1.259 27 S CA -0.148 58.061 58.200 0.016 0.000 1.061 27 S CB 0.009 63.222 63.200 0.023 0.000 0.910 27 S HN 0.357 nan 8.310 nan 0.000 0.491 28 R N 2.429 122.940 120.500 0.018 0.000 2.598 28 R HA 0.597 4.942 4.340 0.009 0.000 0.279 28 R C -1.129 175.187 176.300 0.027 0.000 0.984 28 R CA -0.836 55.276 56.100 0.020 0.000 0.999 28 R CB 1.396 31.703 30.300 0.013 0.000 1.114 28 R HN 0.359 nan 8.270 nan 0.000 0.493 29 V N 4.439 124.372 119.914 0.032 0.000 2.326 29 V HA 0.341 4.467 4.120 0.009 0.000 0.281 29 V C -0.371 175.749 176.094 0.044 0.000 1.015 29 V CA -0.612 61.710 62.300 0.037 0.000 0.823 29 V CB 1.179 33.024 31.823 0.037 0.000 1.009 29 V HN 0.522 nan 8.190 nan 0.000 0.436 30 I N 5.074 125.676 120.570 0.053 0.000 2.474 30 I HA 0.518 4.693 4.170 0.009 0.000 0.294 30 I C -0.163 176.014 176.117 0.100 0.000 1.005 30 I CA -0.769 60.581 61.300 0.083 0.000 1.113 30 I CB 1.961 40.015 38.000 0.090 0.000 1.289 30 I HN 0.346 nan 8.210 nan 0.000 0.436 31 V N 6.318 126.299 119.914 0.112 0.000 2.513 31 V HA 0.442 4.567 4.120 0.009 0.000 0.299 31 V C -0.748 175.433 176.094 0.144 0.000 1.035 31 V CA -0.399 61.954 62.300 0.089 0.000 0.889 31 V CB 1.827 33.657 31.823 0.012 0.000 0.988 31 V HN 0.808 nan 8.190 nan 0.000 0.440 32 H N 5.493 124.537 119.070 -0.043 0.000 2.511 32 H HA 0.628 5.188 4.556 0.008 0.000 0.328 32 H C -1.515 173.687 175.328 -0.210 0.000 1.044 32 H CA -0.629 55.276 56.048 -0.238 0.000 1.212 32 H CB 1.916 31.525 29.762 -0.254 0.000 1.428 32 H HN 0.528 nan 8.280 nan 0.000 0.483 33 V N 5.533 125.090 119.914 -0.595 0.000 2.417 33 V HA 0.165 4.290 4.120 0.009 0.000 0.291 33 V C -0.172 175.528 176.094 -0.657 0.000 1.024 33 V CA -0.547 61.471 62.300 -0.471 0.000 0.861 33 V CB 1.568 33.212 31.823 -0.299 0.000 0.985 33 V HN 0.765 nan 8.190 nan 0.000 0.436 34 D N 4.212 124.335 120.400 -0.461 0.000 2.479 34 D HA 0.357 5.003 4.640 0.009 0.000 0.246 34 D C -0.996 175.194 176.300 -0.183 0.000 1.336 34 D CA -0.423 53.352 54.000 -0.375 0.000 0.967 34 D CB 1.697 42.327 40.800 -0.283 0.000 1.275 34 D HN 0.179 nan 8.370 nan 0.000 0.577 35 L N 2.630 123.754 121.223 -0.164 0.000 2.436 35 L HA 0.247 4.592 4.340 0.009 0.000 0.265 35 L C 0.594 177.495 176.870 0.052 0.000 1.168 35 L CA 0.003 54.813 54.840 -0.051 0.000 0.815 35 L CB 0.506 42.531 42.059 -0.058 0.000 1.109 35 L HN 0.315 nan 8.230 nan 0.000 0.462 36 D N 1.061 121.526 120.400 0.109 0.000 2.383 36 D HA 0.043 4.689 4.640 0.009 0.000 0.252 36 D C 0.842 177.294 176.300 0.252 0.000 1.166 36 D CA 0.116 54.235 54.000 0.198 0.000 0.879 36 D CB 0.296 41.180 40.800 0.140 0.000 1.164 36 D HN 0.844 nan 8.370 nan 0.000 0.462 37 C N 2.417 121.862 119.300 0.242 0.000 3.139 37 C HA -0.247 4.219 4.460 0.009 0.000 0.246 37 C C 1.790 176.863 174.990 0.139 0.000 1.420 37 C CA -0.881 58.214 59.018 0.128 0.000 2.166 37 C CB -2.991 24.807 27.740 0.097 0.000 1.420 37 C HN 0.662 nan 8.230 nan 0.000 0.484 38 F N 1.468 121.406 119.950 -0.020 0.000 2.045 38 F HA -0.167 4.364 4.527 0.008 0.000 0.297 38 F C 2.169 178.013 175.800 0.072 0.000 1.114 38 F CA 2.600 60.614 58.000 0.024 0.000 1.207 38 F CB -0.646 38.364 39.000 0.017 0.000 0.964 38 F HN 0.508 nan 8.300 nan 0.000 0.486 39 Y N 0.111 120.131 120.300 -0.467 0.000 2.242 39 Y HA -0.035 4.521 4.550 0.009 0.000 0.291 39 Y C 2.647 178.306 175.900 -0.401 0.000 1.137 39 Y CA 0.678 58.271 58.100 -0.845 0.000 1.181 39 Y CB -1.708 36.215 38.460 -0.896 0.000 0.989 39 Y HN 0.173 nan 8.280 nan 0.000 0.527 40 A N -0.233 122.559 122.820 -0.047 0.000 1.898 40 A HA -0.227 4.098 4.320 0.009 0.000 0.216 40 A C 2.238 179.829 177.584 0.012 0.000 1.181 40 A CA 1.581 53.618 52.037 -0.000 0.000 0.620 40 A CB -0.756 18.251 19.000 0.012 0.000 0.819 40 A HN 0.476 nan 8.150 nan 0.000 0.442 41 Q N -0.531 119.282 119.800 0.022 0.000 2.096 41 Q HA -0.153 4.193 4.340 0.009 0.000 0.204 41 Q C 2.130 178.138 176.000 0.014 0.000 0.982 41 Q CA 1.890 57.725 55.803 0.053 0.000 0.850 41 Q CB -0.296 28.515 28.738 0.122 0.000 0.901 41 Q HN 0.507 nan 8.270 nan 0.000 0.422 42 V N 1.077 120.946 119.914 -0.074 0.000 2.427 42 V HA -0.207 3.918 4.120 0.009 0.000 0.248 42 V C 2.029 178.139 176.094 0.026 0.000 1.051 42 V CA 1.571 63.848 62.300 -0.038 0.000 1.048 42 V CB -0.372 31.410 31.823 -0.068 0.000 0.666 42 V HN 0.308 nan 8.190 nan 0.000 0.456 43 E N -0.399 119.828 120.200 0.044 0.000 2.112 43 E HA -0.080 4.275 4.350 0.009 0.000 0.190 43 E C 2.183 178.803 176.600 0.034 0.000 0.979 43 E CA 0.998 57.427 56.400 0.049 0.000 0.814 43 E CB -0.278 29.459 29.700 0.061 0.000 0.762 43 E HN 0.558 nan 8.360 nan 0.000 0.460 44 M N 0.274 119.897 119.600 0.037 0.000 2.149 44 M HA -0.136 4.349 4.480 0.009 0.000 0.261 44 M C 2.304 178.627 176.300 0.038 0.000 1.064 44 M CA 1.288 56.612 55.300 0.040 0.000 1.102 44 M CB -0.329 32.302 32.600 0.052 0.000 1.369 44 M HN 0.036 nan 8.290 nan 0.000 0.408 45 I N -0.793 119.800 120.570 0.038 0.000 2.252 45 I HA -0.242 3.933 4.170 0.009 0.000 0.245 45 I C 2.452 178.580 176.117 0.019 0.000 1.102 45 I CA 1.017 62.336 61.300 0.032 0.000 1.385 45 I CB -0.313 37.707 38.000 0.033 0.000 1.064 45 I HN 0.201 nan 8.210 nan 0.000 0.414 46 S N 0.216 115.924 115.700 0.014 0.000 2.368 46 S HA -0.104 4.371 4.470 0.009 0.000 0.225 46 S C 1.107 175.710 174.600 0.005 0.000 1.030 46 S CA 1.085 59.287 58.200 0.004 0.000 0.999 46 S CB -0.196 63.002 63.200 -0.004 0.000 0.844 46 S HN 0.347 nan 8.310 nan 0.000 0.459 47 N N 0.420 119.127 118.700 0.011 0.000 2.682 47 N HA 0.304 5.049 4.740 0.009 0.000 0.252 47 N C -2.680 172.840 175.510 0.017 0.000 1.081 47 N CA -2.057 51.000 53.050 0.011 0.000 0.844 47 N CB 1.481 39.974 38.487 0.010 0.000 1.167 47 N HN -0.109 nan 8.380 nan 0.000 0.523 48 P HA -0.095 nan 4.420 nan 0.000 0.218 48 P C 0.493 177.806 177.300 0.022 0.000 1.146 48 P CA 1.182 64.295 63.100 0.022 0.000 0.813 48 P CB 0.463 32.175 31.700 0.020 0.000 0.778 49 E N -0.935 119.275 120.200 0.018 0.000 2.401 49 E HA -0.090 4.265 4.350 0.009 0.000 0.199 49 E C 1.510 178.121 176.600 0.019 0.000 1.023 49 E CA 0.535 56.945 56.400 0.017 0.000 0.859 49 E CB -0.570 29.138 29.700 0.013 0.000 0.780 49 E HN 0.306 nan 8.360 nan 0.000 0.523 50 L N 0.518 121.754 121.223 0.022 0.000 2.418 50 L HA 0.015 4.360 4.340 0.009 0.000 0.218 50 L C 0.923 177.812 176.870 0.031 0.000 1.125 50 L CA 0.278 55.133 54.840 0.024 0.000 0.835 50 L CB -0.211 41.863 42.059 0.025 0.000 0.953 50 L HN -0.065 nan 8.230 nan 0.000 0.454 51 K N 1.394 121.814 120.400 0.034 0.000 2.397 51 K HA -0.080 4.246 4.320 0.009 0.000 0.265 51 K C 0.658 177.279 176.600 0.036 0.000 0.982 51 K CA 0.794 57.105 56.287 0.040 0.000 0.931 51 K CB 0.195 32.720 32.500 0.042 0.000 0.943 51 K HN 0.299 nan 8.250 nan 0.000 0.501 52 D N -1.122 119.302 120.400 0.040 0.000 3.028 52 D HA -0.238 4.408 4.640 0.009 0.000 0.211 52 D C -0.688 175.630 176.300 0.031 0.000 1.136 52 D CA 1.513 55.534 54.000 0.036 0.000 0.987 52 D CB -0.823 39.995 40.800 0.030 0.000 1.128 52 D HN 0.448 nan 8.370 nan 0.000 0.406 53 K N 1.289 121.706 120.400 0.030 0.000 2.138 53 K HA 0.485 4.811 4.320 0.009 0.000 0.263 53 K C -2.524 174.092 176.600 0.025 0.000 0.965 53 K CA -1.830 54.472 56.287 0.025 0.000 0.868 53 K CB 1.672 34.184 32.500 0.021 0.000 1.083 53 K HN -0.062 nan 8.250 nan 0.000 0.443 54 P HA 0.076 nan 4.420 nan 0.000 0.276 54 P C -1.237 176.069 177.300 0.010 0.000 1.243 54 P CA -0.414 62.695 63.100 0.014 0.000 0.768 54 P CB 0.597 32.302 31.700 0.008 0.000 0.856 55 L N 3.751 124.978 121.223 0.007 0.000 2.409 55 L HA 0.791 5.136 4.340 0.009 0.000 0.272 55 L C -0.341 176.527 176.870 -0.003 0.000 0.980 55 L CA -0.357 54.488 54.840 0.008 0.000 0.826 55 L CB 1.847 43.917 42.059 0.018 0.000 1.268 55 L HN 0.486 nan 8.230 nan 0.000 0.407 56 G N 3.700 112.500 108.800 -0.001 0.000 2.420 56 G HA2 0.624 4.589 3.960 0.009 0.000 0.331 56 G HA3 0.624 4.589 3.960 0.009 0.000 0.331 56 G C -1.586 173.321 174.900 0.012 0.000 1.168 56 G CA -0.575 44.522 45.100 -0.004 0.000 0.936 56 G HN 0.491 nan 8.290 nan 0.000 0.479 57 V N 1.379 121.304 119.914 0.019 0.000 2.384 57 V HA 0.416 4.541 4.120 0.009 0.000 0.287 57 V C 0.035 176.160 176.094 0.052 0.000 1.020 57 V CA -0.606 61.725 62.300 0.051 0.000 0.850 57 V CB 1.229 33.101 31.823 0.082 0.000 0.987 57 V HN 0.819 nan 8.190 nan 0.000 0.436 58 Q N 3.589 123.417 119.800 0.045 0.000 2.274 58 Q HA 0.600 4.946 4.340 0.009 0.000 0.260 58 Q C -1.159 174.859 176.000 0.030 0.000 0.974 58 Q CA -0.637 55.182 55.803 0.027 0.000 0.876 58 Q CB 1.881 30.622 28.738 0.005 0.000 1.297 58 Q HN 0.743 nan 8.270 nan 0.000 0.446 59 Q N 3.315 123.126 119.800 0.019 0.000 2.294 59 Q HA 0.274 4.619 4.340 0.009 0.000 0.264 59 Q C -0.757 175.224 176.000 -0.031 0.000 0.992 59 Q CA -0.783 55.026 55.803 0.009 0.000 0.747 59 Q CB 1.624 30.390 28.738 0.047 0.000 1.262 59 Q HN 0.635 nan 8.270 nan 0.000 0.452 60 K N -0.178 120.161 120.400 -0.102 0.000 1.957 60 K HA -0.274 4.051 4.320 0.009 0.000 0.155 60 K C 0.105 176.537 176.600 -0.280 0.000 1.342 60 K CA 1.841 57.989 56.287 -0.231 0.000 0.382 60 K CB -1.259 31.185 32.500 -0.095 0.000 0.664 60 K HN 0.778 nan 8.250 nan 0.000 0.799 61 Y N 0.883 121.188 120.300 0.008 0.000 2.683 61 Y HA 0.480 5.035 4.550 0.009 0.000 0.297 61 Y C 0.649 176.547 175.900 -0.003 0.000 1.147 61 Y CA -0.247 57.855 58.100 0.004 0.000 1.274 61 Y CB 0.476 38.937 38.460 0.002 0.000 1.143 61 Y HN 0.108 nan 8.280 nan 0.000 0.527 62 L N 0.935 122.219 121.223 0.102 0.000 2.356 62 L HA 0.501 4.846 4.340 0.009 0.000 0.277 62 L C -0.813 176.075 176.870 0.031 0.000 0.996 62 L CA -1.064 53.811 54.840 0.059 0.000 0.822 62 L CB 1.951 44.034 42.059 0.040 0.000 1.256 62 L HN -0.180 nan 8.230 nan 0.000 0.413 63 V N 5.913 125.838 119.914 0.017 0.000 2.338 63 V HA 0.018 4.144 4.120 0.009 0.000 0.255 63 V C 1.001 177.084 176.094 -0.018 0.000 1.082 63 V CA 0.068 62.369 62.300 0.002 0.000 0.951 63 V CB 1.141 32.960 31.823 -0.007 0.000 1.102 63 V HN 0.702 nan 8.190 nan 0.000 0.489 64 V N 4.016 123.923 119.914 -0.012 0.000 2.548 64 V HA 0.030 4.156 4.120 0.009 0.000 0.249 64 V C 0.979 177.015 176.094 -0.097 0.000 1.055 64 V CA 2.313 64.585 62.300 -0.046 0.000 1.065 64 V CB 0.683 32.498 31.823 -0.013 0.000 0.681 64 V HN 0.905 nan 8.190 nan 0.000 0.462 65 T N -1.285 113.218 114.554 -0.084 0.000 2.786 65 T HA 0.524 4.879 4.350 0.009 0.000 0.316 65 T C -1.470 173.180 174.700 -0.083 0.000 1.503 65 T CA -0.072 61.960 62.100 -0.114 0.000 1.019 65 T CB 1.135 69.900 68.868 -0.171 0.000 1.415 65 T HN 0.620 nan 8.240 nan 0.000 0.496 66 C N 2.986 122.220 119.300 -0.110 0.000 3.086 66 C HA 0.897 5.363 4.460 0.009 0.000 0.311 66 C C 0.100 175.012 174.990 -0.131 0.000 1.260 66 C CA -1.238 57.723 59.018 -0.094 0.000 1.426 66 C CB 0.506 28.191 27.740 -0.093 0.000 1.826 66 C HN 1.066 nan 8.230 nan 0.000 0.474 67 N N 0.227 118.889 118.700 -0.064 0.000 2.294 67 N HA 0.162 4.907 4.740 0.009 0.000 0.248 67 N C 0.187 175.642 175.510 -0.091 0.000 1.300 67 N CA -0.242 52.800 53.050 -0.014 0.000 0.925 67 N CB 0.113 38.642 38.487 0.070 0.000 1.188 67 N HN 0.779 nan 8.380 nan 0.000 0.512 68 Y N -1.506 118.801 120.300 0.011 0.000 2.373 68 Y HA -0.042 4.515 4.550 0.012 0.000 0.293 68 Y C 2.103 178.009 175.900 0.009 0.000 1.129 68 Y CA 0.942 59.048 58.100 0.009 0.000 1.226 68 Y CB -0.022 38.446 38.460 0.013 0.000 1.000 68 Y HN 0.550 nan 8.280 nan 0.000 0.549 69 E N 0.328 120.602 120.200 0.124 0.000 2.118 69 E HA -0.216 4.140 4.350 0.009 0.000 0.195 69 E C 2.264 178.879 176.600 0.025 0.000 0.992 69 E CA 1.300 57.740 56.400 0.067 0.000 0.804 69 E CB -0.343 29.390 29.700 0.056 0.000 0.741 69 E HN 0.409 nan 8.360 nan 0.000 0.458 70 A N 0.228 123.045 122.820 -0.005 0.000 1.929 70 A HA -0.108 4.218 4.320 0.009 0.000 0.216 70 A C 2.025 179.578 177.584 -0.052 0.000 1.176 70 A CA 1.255 53.274 52.037 -0.029 0.000 0.628 70 A CB -0.282 18.694 19.000 -0.041 0.000 0.816 70 A HN 0.136 nan 8.150 nan 0.000 0.444 71 R N -0.104 120.338 120.500 -0.095 0.000 2.237 71 R HA -0.021 4.324 4.340 0.009 0.000 0.219 71 R C 1.867 178.146 176.300 -0.036 0.000 1.080 71 R CA 1.112 57.149 56.100 -0.105 0.000 0.995 71 R CB -0.175 29.997 30.300 -0.213 0.000 0.875 71 R HN 0.473 nan 8.270 nan 0.000 0.462 72 K N 0.511 120.911 120.400 -0.000 0.000 2.097 72 K HA -0.098 4.227 4.320 0.009 0.000 0.206 72 K C 1.111 177.715 176.600 0.007 0.000 1.049 72 K CA 1.029 57.328 56.287 0.020 0.000 0.933 72 K CB 0.007 32.529 32.500 0.037 0.000 0.717 72 K HN 0.060 nan 8.250 nan 0.000 0.442 73 L N 0.047 121.269 121.223 -0.001 0.000 2.660 73 L HA 0.112 4.458 4.340 0.009 0.000 0.238 73 L C 1.177 178.040 176.870 -0.012 0.000 1.161 73 L CA 0.640 55.478 54.840 -0.004 0.000 0.937 73 L CB -0.049 42.008 42.059 -0.003 0.000 1.122 73 L HN 0.385 nan 8.230 nan 0.000 0.435 74 G N -1.320 107.470 108.800 -0.017 0.000 2.245 74 G HA2 -0.294 3.671 3.960 0.009 0.000 0.264 74 G HA3 -0.294 3.671 3.960 0.009 0.000 0.264 74 G C 0.503 175.383 174.900 -0.032 0.000 0.985 74 G CA 0.221 45.307 45.100 -0.022 0.000 0.625 74 G HN 0.159 nan 8.290 nan 0.000 0.536 75 V N 1.893 121.784 119.914 -0.037 0.000 2.557 75 V HA 0.363 4.488 4.120 0.009 0.000 0.301 75 V C 0.626 176.679 176.094 -0.067 0.000 1.026 75 V CA 0.350 62.622 62.300 -0.047 0.000 1.137 75 V CB 1.091 32.885 31.823 -0.049 0.000 0.917 75 V HN 0.303 nan 8.190 nan 0.000 0.484 76 K N 3.449 123.811 120.400 -0.063 0.000 2.295 76 K HA 0.510 4.835 4.320 0.009 0.000 0.239 76 K C -0.331 176.221 176.600 -0.079 0.000 0.991 76 K CA -1.109 55.133 56.287 -0.076 0.000 0.845 76 K CB 1.710 34.174 32.500 -0.060 0.000 1.197 76 K HN 0.510 nan 8.250 nan 0.000 0.441 77 K N 1.590 121.935 120.400 -0.092 0.000 2.451 77 K HA 0.098 4.424 4.320 0.009 0.000 0.280 77 K C 0.090 176.644 176.600 -0.076 0.000 1.020 77 K CA 0.141 56.371 56.287 -0.095 0.000 1.008 77 K CB 0.009 32.446 32.500 -0.105 0.000 0.917 77 K HN 0.488 nan 8.250 nan 0.000 0.478 78 L N 0.974 122.155 121.223 -0.070 0.000 3.608 78 L HA -0.255 4.090 4.340 0.009 0.000 0.422 78 L C -0.015 176.829 176.870 -0.042 0.000 1.260 78 L CA 0.107 54.915 54.840 -0.055 0.000 0.889 78 L CB -1.779 40.242 42.059 -0.063 0.000 1.821 78 L HN 0.745 nan 8.230 nan 0.000 0.884 79 M N 1.110 120.689 119.600 -0.035 0.000 2.247 79 M HA 0.326 4.811 4.480 0.009 0.000 0.326 79 M C 0.955 177.252 176.300 -0.005 0.000 1.134 79 M CA -0.044 55.242 55.300 -0.024 0.000 1.136 79 M CB 0.645 33.231 32.600 -0.023 0.000 1.454 79 M HN 0.235 nan 8.290 nan 0.000 0.467 80 N N 1.157 119.859 118.700 0.003 0.000 2.381 80 N HA -0.030 4.716 4.740 0.009 0.000 0.241 80 N C 0.723 176.255 175.510 0.037 0.000 1.279 80 N CA -0.258 52.812 53.050 0.033 0.000 0.896 80 N CB 0.551 39.050 38.487 0.020 0.000 1.118 80 N HN 0.474 nan 8.380 nan 0.000 0.438 81 V N 1.752 121.709 119.914 0.071 0.000 2.324 81 V HA -0.285 3.841 4.120 0.009 0.000 0.250 81 V C 2.614 178.734 176.094 0.044 0.000 1.060 81 V CA 1.897 64.234 62.300 0.062 0.000 1.042 81 V CB -0.460 31.420 31.823 0.095 0.000 0.650 81 V HN 0.649 nan 8.190 nan 0.000 0.450 82 R N -0.421 120.104 120.500 0.043 0.000 2.070 82 R HA -0.155 4.190 4.340 0.009 0.000 0.227 82 R C 2.093 178.398 176.300 0.009 0.000 1.147 82 R CA 1.997 58.111 56.100 0.023 0.000 0.924 82 R CB -0.608 29.698 30.300 0.009 0.000 0.827 82 R HN 0.476 nan 8.270 nan 0.000 0.431 83 D N 0.121 120.521 120.400 0.001 0.000 2.218 83 D HA -0.246 4.399 4.640 0.009 0.000 0.194 83 D C 1.520 177.818 176.300 -0.005 0.000 1.007 83 D CA 1.909 55.905 54.000 -0.006 0.000 0.879 83 D CB -0.183 40.610 40.800 -0.012 0.000 0.918 83 D HN 0.400 nan 8.370 nan 0.000 0.449 84 A N -0.477 122.343 122.820 0.000 0.000 2.021 84 A HA -0.003 4.322 4.320 0.009 0.000 0.216 84 A C 1.961 179.545 177.584 -0.001 0.000 1.163 84 A CA 0.805 52.840 52.037 -0.004 0.000 0.676 84 A CB 0.016 19.015 19.000 -0.003 0.000 0.818 84 A HN 0.076 nan 8.150 nan 0.000 0.453 85 K N -0.295 120.109 120.400 0.006 0.000 2.379 85 K HA -0.003 4.323 4.320 0.009 0.000 0.194 85 K C 1.535 178.138 176.600 0.005 0.000 1.031 85 K CA 0.917 57.208 56.287 0.007 0.000 1.037 85 K CB 0.209 32.717 32.500 0.013 0.000 0.824 85 K HN 0.760 nan 8.250 nan 0.000 0.516 86 E N -0.275 119.927 120.200 0.003 0.000 2.474 86 E HA -0.041 4.315 4.350 0.009 0.000 0.195 86 E C 1.432 178.031 176.600 -0.003 0.000 1.039 86 E CA 0.411 56.811 56.400 0.000 0.000 0.881 86 E CB 0.384 30.084 29.700 -0.000 0.000 0.970 86 E HN -0.088 nan 8.360 nan 0.000 0.486 87 K N 0.025 120.422 120.400 -0.005 0.000 2.314 87 K HA 0.135 4.460 4.320 0.009 0.000 0.198 87 K C -0.390 176.207 176.600 -0.005 0.000 1.045 87 K CA 0.575 56.858 56.287 -0.007 0.000 0.988 87 K CB 0.764 33.258 32.500 -0.011 0.000 0.783 87 K HN 0.238 nan 8.250 nan 0.000 0.484 88 C N 0.698 119.996 119.300 -0.003 0.000 3.280 88 C HA 0.407 4.872 4.460 0.009 0.000 0.334 88 C C -2.417 172.574 174.990 0.001 0.000 0.977 88 C CA -1.621 57.396 59.018 -0.002 0.000 1.264 88 C CB 0.587 28.324 27.740 -0.005 0.000 1.688 88 C HN 0.197 nan 8.230 nan 0.000 0.592 89 P HA -0.116 nan 4.420 nan 0.000 0.221 89 P C 1.225 178.528 177.300 0.006 0.000 1.150 89 P CA 1.348 64.451 63.100 0.005 0.000 0.800 89 P CB -0.017 31.686 31.700 0.005 0.000 0.787 90 Q N -0.813 118.990 119.800 0.005 0.000 2.491 90 Q HA 0.051 4.397 4.340 0.009 0.000 0.214 90 Q C 0.332 176.336 176.000 0.007 0.000 0.970 90 Q CA 0.008 55.815 55.803 0.006 0.000 0.960 90 Q CB -0.794 27.949 28.738 0.007 0.000 0.996 90 Q HN 0.134 nan 8.270 nan 0.000 0.524 91 L N 1.690 122.916 121.223 0.005 0.000 2.418 91 L HA 0.140 4.485 4.340 0.009 0.000 0.274 91 L C -0.584 176.290 176.870 0.007 0.000 1.135 91 L CA -0.275 54.568 54.840 0.005 0.000 0.870 91 L CB 0.929 42.989 42.059 0.002 0.000 1.154 91 L HN 0.028 nan 8.230 nan 0.000 0.462 92 V N 6.810 126.729 119.914 0.008 0.000 2.637 92 V HA 0.160 4.286 4.120 0.009 0.000 0.296 92 V C 0.405 176.505 176.094 0.010 0.000 1.046 92 V CA -0.240 62.066 62.300 0.010 0.000 1.066 92 V CB 0.795 32.625 31.823 0.012 0.000 0.968 92 V HN 0.575 nan 8.190 nan 0.000 0.483 93 L N 5.558 126.786 121.223 0.010 0.000 2.362 93 L HA 0.726 5.071 4.340 0.009 0.000 0.275 93 L C -0.417 176.460 176.870 0.012 0.000 0.998 93 L CA -0.721 54.126 54.840 0.011 0.000 0.820 93 L CB 2.033 44.097 42.059 0.009 0.000 1.270 93 L HN 0.636 nan 8.230 nan 0.000 0.415 94 V N -0.210 119.716 119.914 0.020 0.000 2.769 94 V HA 0.511 4.636 4.120 0.009 0.000 0.312 94 V C -0.381 175.730 176.094 0.029 0.000 1.061 94 V CA -0.794 61.519 62.300 0.021 0.000 0.931 94 V CB 1.887 33.726 31.823 0.027 0.000 1.010 94 V HN 0.808 nan 8.190 nan 0.000 0.433 95 N N 2.268 120.978 118.700 0.018 0.000 2.497 95 N HA 0.334 5.079 4.740 0.009 0.000 0.271 95 N C 0.522 176.058 175.510 0.043 0.000 1.142 95 N CA 0.627 53.687 53.050 0.017 0.000 0.965 95 N CB 1.737 40.220 38.487 -0.007 0.000 1.077 95 N HN 1.168 nan 8.380 nan 0.000 0.462 96 G N 2.725 111.572 108.800 0.077 0.000 4.144 96 G HA2 0.084 4.049 3.960 0.009 0.000 0.297 96 G HA3 0.084 4.049 3.960 0.009 0.000 0.297 96 G C 0.771 175.736 174.900 0.108 0.000 1.090 96 G CA -0.237 44.949 45.100 0.143 0.000 0.870 96 G HN 0.647 nan 8.290 nan 0.000 0.532 97 E N 0.124 120.346 120.200 0.036 0.000 2.107 97 E HA -0.064 4.291 4.350 0.009 0.000 0.191 97 E C 0.292 176.894 176.600 0.003 0.000 0.982 97 E CA 0.430 56.844 56.400 0.023 0.000 0.809 97 E CB 0.259 29.957 29.700 -0.004 0.000 0.756 97 E HN 0.307 nan 8.360 nan 0.000 0.459 98 D N 0.203 120.575 120.400 -0.047 0.000 2.347 98 D HA 0.051 4.696 4.640 0.009 0.000 0.235 98 D C 0.372 176.549 176.300 -0.206 0.000 1.149 98 D CA 0.020 53.969 54.000 -0.085 0.000 0.850 98 D CB 0.832 41.571 40.800 -0.100 0.000 1.061 98 D HN 0.019 nan 8.370 nan 0.000 0.487 99 L N 3.039 124.194 121.223 -0.113 0.000 2.592 99 L HA 0.007 4.353 4.340 0.009 0.000 0.227 99 L C 1.926 178.714 176.870 -0.137 0.000 1.127 99 L CA 0.047 54.827 54.840 -0.100 0.000 0.884 99 L CB -0.169 42.030 42.059 0.233 0.000 1.065 99 L HN 0.396 nan 8.230 nan 0.000 0.457 100 T N 0.323 114.792 114.554 -0.142 0.000 2.624 100 T HA -0.255 4.100 4.350 0.009 0.000 0.268 100 T C 2.004 176.633 174.700 -0.119 0.000 1.041 100 T CA 1.676 63.727 62.100 -0.081 0.000 1.159 100 T CB -0.152 68.666 68.868 -0.083 0.000 0.863 100 T HN 0.396 nan 8.240 nan 0.000 0.434 101 R N -0.214 120.122 120.500 -0.275 0.000 2.115 101 R HA 0.001 4.347 4.340 0.009 0.000 0.226 101 R C 2.386 178.611 176.300 -0.126 0.000 1.100 101 R CA 1.199 57.164 56.100 -0.224 0.000 0.980 101 R CB -0.446 29.680 30.300 -0.290 0.000 0.875 101 R HN 0.584 nan 8.270 nan 0.000 0.445 102 Y N 0.423 120.676 120.300 -0.079 0.000 2.242 102 Y HA -0.149 4.407 4.550 0.010 0.000 0.291 102 Y C 2.748 178.764 175.900 0.193 0.000 1.137 102 Y CA 0.506 58.608 58.100 0.005 0.000 1.181 102 Y CB -0.192 38.238 38.460 -0.050 0.000 0.989 102 Y HN 0.025 nan 8.280 nan 0.000 0.527 103 R N 1.197 121.798 120.500 0.168 0.000 2.075 103 R HA -0.169 4.177 4.340 0.009 0.000 0.232 103 R C 1.780 178.087 176.300 0.012 0.000 1.126 103 R CA 1.735 57.751 56.100 -0.139 0.000 0.963 103 R CB -0.167 30.105 30.300 -0.047 0.000 0.858 103 R HN 0.416 nan 8.270 nan 0.000 0.435 104 E N 0.109 120.357 120.200 0.080 0.000 2.077 104 E HA -0.235 4.120 4.350 0.009 0.000 0.193 104 E C 1.910 178.588 176.600 0.129 0.000 0.989 104 E CA 1.602 58.069 56.400 0.111 0.000 0.800 104 E CB -0.117 29.618 29.700 0.059 0.000 0.746 104 E HN 0.203 nan 8.360 nan 0.000 0.452 105 M N 0.413 120.110 119.600 0.161 0.000 2.175 105 M HA -0.117 4.369 4.480 0.009 0.000 0.264 105 M C 2.265 178.689 176.300 0.206 0.000 1.063 105 M CA 1.244 56.677 55.300 0.221 0.000 1.119 105 M CB -0.140 32.653 32.600 0.322 0.000 1.377 105 M HN -0.066 nan 8.290 nan 0.000 0.415 106 S N -1.086 114.713 115.700 0.165 0.000 2.382 106 S HA -0.159 4.316 4.470 0.009 0.000 0.228 106 S C 1.843 176.230 174.600 -0.355 0.000 1.027 106 S CA 1.287 59.386 58.200 -0.169 0.000 0.991 106 S CB -0.402 62.547 63.200 -0.418 0.000 0.823 106 S HN 0.646 nan 8.310 nan 0.000 0.469 107 Y N 1.412 121.676 120.300 -0.060 0.000 2.263 107 Y HA 0.100 4.656 4.550 0.010 0.000 0.292 107 Y C 2.447 178.343 175.900 -0.007 0.000 1.130 107 Y CA 1.112 59.185 58.100 -0.044 0.000 1.179 107 Y CB -0.064 38.370 38.460 -0.043 0.000 0.998 107 Y HN 0.188 nan 8.280 nan 0.000 0.532 108 K N -0.344 120.124 120.400 0.113 0.000 2.063 108 K HA -0.177 4.148 4.320 0.009 0.000 0.208 108 K C 1.969 178.602 176.600 0.055 0.000 1.048 108 K CA 1.653 57.991 56.287 0.086 0.000 0.928 108 K CB -0.525 32.024 32.500 0.082 0.000 0.713 108 K HN 0.130 nan 8.250 nan 0.000 0.442 109 V N 1.203 121.128 119.914 0.017 0.000 2.295 109 V HA -0.256 3.870 4.120 0.009 0.000 0.246 109 V C 2.196 178.275 176.094 -0.025 0.000 1.049 109 V CA 2.153 64.442 62.300 -0.017 0.000 1.024 109 V CB -0.643 31.130 31.823 -0.083 0.000 0.648 109 V HN 0.404 nan 8.190 nan 0.000 0.447 110 T N -0.555 113.965 114.554 -0.057 0.000 2.746 110 T HA -0.206 4.150 4.350 0.009 0.000 0.267 110 T C 1.819 176.547 174.700 0.047 0.000 1.039 110 T CA 1.687 63.770 62.100 -0.028 0.000 1.142 110 T CB -0.238 68.592 68.868 -0.062 0.000 0.866 110 T HN 0.575 nan 8.240 nan 0.000 0.444 111 E N 0.502 120.748 120.200 0.077 0.000 2.150 111 E HA 0.004 4.360 4.350 0.009 0.000 0.193 111 E C 2.173 178.826 176.600 0.087 0.000 0.985 111 E CA 0.438 56.891 56.400 0.089 0.000 0.814 111 E CB -0.178 29.578 29.700 0.092 0.000 0.752 111 E HN 0.373 nan 8.360 nan 0.000 0.466 112 L N 0.812 122.090 121.223 0.091 0.000 2.027 112 L HA -0.183 4.162 4.340 0.009 0.000 0.206 112 L C 2.161 179.165 176.870 0.222 0.000 1.074 112 L CA 1.117 56.036 54.840 0.132 0.000 0.745 112 L CB -0.061 42.076 42.059 0.130 0.000 0.898 112 L HN 0.191 nan 8.230 nan 0.000 0.433 113 L N -0.436 120.890 121.223 0.172 0.000 2.141 113 L HA -0.213 4.133 4.340 0.009 0.000 0.209 113 L C 2.370 179.370 176.870 0.218 0.000 1.094 113 L CA 1.162 56.116 54.840 0.189 0.000 0.763 113 L CB -0.535 41.545 42.059 0.035 0.000 0.908 113 L HN 0.324 nan 8.230 nan 0.000 0.437 114 E N -0.068 120.217 120.200 0.141 0.000 2.265 114 E HA -0.252 4.103 4.350 0.009 0.000 0.196 114 E C 1.989 178.651 176.600 0.103 0.000 0.996 114 E CA 0.773 57.239 56.400 0.110 0.000 0.832 114 E CB 0.035 29.784 29.700 0.081 0.000 0.756 114 E HN 0.447 nan 8.360 nan 0.000 0.491 115 E N -0.304 119.958 120.200 0.104 0.000 2.150 115 E HA -0.152 4.203 4.350 0.009 0.000 0.193 115 E C 1.413 177.982 176.600 -0.051 0.000 0.985 115 E CA 0.642 57.046 56.400 0.006 0.000 0.814 115 E CB 0.081 29.749 29.700 -0.054 0.000 0.752 115 E HN 0.201 nan 8.360 nan 0.000 0.466 116 F N 0.256 120.216 119.950 0.016 0.000 2.128 116 F HA -0.001 4.532 4.527 0.010 0.000 0.295 116 F C 1.342 177.153 175.800 0.018 0.000 1.100 116 F CA 0.711 58.721 58.000 0.016 0.000 1.260 116 F CB 0.215 39.224 39.000 0.016 0.000 1.009 116 F HN -0.181 nan 8.300 nan 0.000 0.476 117 S N -0.126 115.698 115.700 0.207 0.000 2.603 117 S HA 0.310 4.785 4.470 0.009 0.000 0.274 117 S C -2.189 172.469 174.600 0.096 0.000 1.168 117 S CA -1.314 56.960 58.200 0.122 0.000 0.963 117 S CB 1.646 64.915 63.200 0.114 0.000 1.078 117 S HN -0.173 nan 8.310 nan 0.000 0.477 118 P HA 0.002 nan 4.420 nan 0.000 0.225 118 P C 0.196 177.532 177.300 0.060 0.000 1.148 118 P CA 0.612 63.748 63.100 0.058 0.000 0.779 118 P CB -0.009 31.716 31.700 0.042 0.000 0.780 119 V N 1.862 121.813 119.914 0.061 0.000 2.270 119 V HA 0.156 4.281 4.120 0.009 0.000 0.263 119 V C 0.190 176.326 176.094 0.070 0.000 1.066 119 V CA -0.392 61.942 62.300 0.057 0.000 0.857 119 V CB 1.246 33.097 31.823 0.046 0.000 1.099 119 V HN -0.216 nan 8.190 nan 0.000 0.476 120 V N 4.223 124.181 119.914 0.073 0.000 2.448 120 V HA 0.434 4.559 4.120 0.009 0.000 0.295 120 V C -0.046 176.102 176.094 0.091 0.000 1.025 120 V CA -0.689 61.662 62.300 0.084 0.000 0.859 120 V CB 2.103 33.968 31.823 0.070 0.000 0.988 120 V HN 0.842 nan 8.190 nan 0.000 0.431 121 E N 4.686 124.964 120.200 0.130 0.000 2.133 121 E HA 0.468 4.823 4.350 0.009 0.000 0.274 121 E C -0.403 176.299 176.600 0.170 0.000 0.930 121 E CA -0.727 55.762 56.400 0.148 0.000 0.770 121 E CB 0.997 30.792 29.700 0.158 0.000 1.104 121 E HN 0.578 nan 8.360 nan 0.000 0.403 122 R N 3.291 123.854 120.500 0.105 0.000 2.531 122 R HA 0.462 4.808 4.340 0.009 0.000 0.273 122 R C -0.381 175.988 176.300 0.115 0.000 1.070 122 R CA -0.492 55.643 56.100 0.059 0.000 1.112 122 R CB 0.903 31.201 30.300 -0.003 0.000 1.049 122 R HN 0.450 nan 8.270 nan 0.000 0.508 123 L N 2.204 123.478 121.223 0.086 0.000 2.457 123 L HA 0.343 4.688 4.340 0.009 0.000 0.266 123 L C 0.154 177.057 176.870 0.055 0.000 0.979 123 L CA 0.009 54.913 54.840 0.107 0.000 0.857 123 L CB 1.415 43.577 42.059 0.172 0.000 1.213 123 L HN 0.984 nan 8.230 nan 0.000 0.418 124 G N 2.946 111.794 108.800 0.080 0.000 2.633 124 G HA2 -0.341 3.624 3.960 0.009 0.000 0.263 124 G HA3 -0.341 3.624 3.960 0.009 0.000 0.263 124 G C 0.286 175.322 174.900 0.228 0.000 1.310 124 G CA 0.574 45.737 45.100 0.104 0.000 0.914 124 G HN 0.619 nan 8.290 nan 0.000 0.569 125 F N 0.846 120.755 119.950 -0.069 0.000 2.743 125 F HA 0.152 4.684 4.527 0.008 0.000 0.297 125 F C 2.103 177.662 175.800 -0.402 0.000 1.131 125 F CA 0.725 58.656 58.000 -0.115 0.000 1.426 125 F CB 0.368 39.472 39.000 0.173 0.000 1.116 125 F HN 0.532 nan 8.300 nan 0.000 0.583 126 D N -0.730 119.525 120.400 -0.241 0.000 2.582 126 D HA 0.062 4.707 4.640 0.009 0.000 0.246 126 D C -0.234 175.846 176.300 -0.366 0.000 1.334 126 D CA 0.080 53.760 54.000 -0.534 0.000 0.805 126 D CB -0.196 40.213 40.800 -0.652 0.000 1.087 126 D HN 0.208 nan 8.370 nan 0.000 0.499 127 E N 0.300 120.340 120.200 -0.266 0.000 2.248 127 E HA 0.450 4.806 4.350 0.009 0.000 0.267 127 E C -0.721 175.717 176.600 -0.270 0.000 0.877 127 E CA -0.783 55.423 56.400 -0.322 0.000 0.759 127 E CB 1.837 31.420 29.700 -0.195 0.000 1.182 127 E HN 0.056 nan 8.360 nan 0.000 0.418 128 N N 2.190 120.676 118.700 -0.356 0.000 2.229 128 N HA 0.431 5.177 4.740 0.009 0.000 0.298 128 N C -1.317 174.058 175.510 -0.225 0.000 1.114 128 N CA -0.484 52.449 53.050 -0.195 0.000 0.776 128 N CB 1.680 40.084 38.487 -0.138 0.000 1.501 128 N HN 0.228 nan 8.380 nan 0.000 0.474 129 F N 0.502 120.473 119.950 0.035 0.000 2.492 129 F HA 0.583 5.116 4.527 0.010 0.000 0.327 129 F C 0.186 175.999 175.800 0.022 0.000 1.079 129 F CA -0.778 57.257 58.000 0.059 0.000 0.967 129 F CB 1.787 40.830 39.000 0.071 0.000 1.169 129 F HN -0.035 nan 8.300 nan 0.000 0.472 130 V N 1.399 121.438 119.914 0.208 0.000 2.733 130 V HA 0.236 4.362 4.120 0.009 0.000 0.306 130 V C -1.197 174.960 176.094 0.104 0.000 1.084 130 V CA -0.914 61.458 62.300 0.119 0.000 0.905 130 V CB 2.018 33.875 31.823 0.058 0.000 1.010 130 V HN 0.634 nan 8.190 nan 0.000 0.424 131 D N 3.922 124.370 120.400 0.079 0.000 2.380 131 D HA 0.319 4.965 4.640 0.009 0.000 0.230 131 D C 0.557 176.891 176.300 0.057 0.000 1.154 131 D CA -0.095 53.941 54.000 0.060 0.000 0.859 131 D CB 1.473 42.298 40.800 0.041 0.000 1.045 131 D HN 0.508 nan 8.370 nan 0.000 0.495 132 L N 3.030 124.285 121.223 0.054 0.000 2.592 132 L HA 0.010 4.356 4.340 0.009 0.000 0.227 132 L C 2.053 178.951 176.870 0.047 0.000 1.127 132 L CA 0.018 54.889 54.840 0.052 0.000 0.884 132 L CB -0.041 42.045 42.059 0.044 0.000 1.065 132 L HN 0.332 nan 8.230 nan 0.000 0.457 133 T N -0.166 114.412 114.554 0.041 0.000 2.699 133 T HA -0.238 4.117 4.350 0.009 0.000 0.268 133 T C 1.710 176.430 174.700 0.034 0.000 1.036 133 T CA 1.626 63.746 62.100 0.035 0.000 1.147 133 T CB -0.039 68.846 68.868 0.028 0.000 0.862 133 T HN 0.422 nan 8.240 nan 0.000 0.446 134 E N 0.172 120.393 120.200 0.036 0.000 2.072 134 E HA 0.008 4.364 4.350 0.009 0.000 0.190 134 E C 2.208 178.831 176.600 0.037 0.000 0.982 134 E CA 0.688 57.108 56.400 0.033 0.000 0.803 134 E CB -0.162 29.557 29.700 0.032 0.000 0.755 134 E HN 0.422 nan 8.360 nan 0.000 0.453 135 M N 0.389 120.017 119.600 0.047 0.000 2.099 135 M HA -0.165 4.320 4.480 0.009 0.000 0.262 135 M C 2.236 178.565 176.300 0.049 0.000 1.067 135 M CA 1.130 56.464 55.300 0.055 0.000 1.124 135 M CB 0.109 32.755 32.600 0.078 0.000 1.353 135 M HN 0.005 nan 8.290 nan 0.000 0.410 136 V N 0.452 120.393 119.914 0.046 0.000 2.255 136 V HA -0.283 3.843 4.120 0.009 0.000 0.247 136 V C 2.374 178.488 176.094 0.034 0.000 1.051 136 V CA 1.893 64.217 62.300 0.040 0.000 1.018 136 V CB -0.780 31.066 31.823 0.038 0.000 0.641 136 V HN 0.474 nan 8.190 nan 0.000 0.445 137 E N 0.015 120.234 120.200 0.031 0.000 2.110 137 E HA -0.243 4.113 4.350 0.009 0.000 0.193 137 E C 2.299 178.913 176.600 0.025 0.000 0.988 137 E CA 1.407 57.822 56.400 0.026 0.000 0.804 137 E CB -0.191 29.523 29.700 0.024 0.000 0.745 137 E HN 0.624 nan 8.360 nan 0.000 0.458 138 K N 0.831 121.247 120.400 0.027 0.000 2.148 138 K HA -0.100 4.226 4.320 0.009 0.000 0.204 138 K C 2.010 178.624 176.600 0.024 0.000 1.050 138 K CA 0.794 57.095 56.287 0.024 0.000 0.942 138 K CB 0.055 32.569 32.500 0.024 0.000 0.724 138 K HN -0.037 nan 8.250 nan 0.000 0.446 139 R N 0.495 121.012 120.500 0.029 0.000 2.092 139 R HA -0.010 4.335 4.340 0.009 0.000 0.231 139 R C 2.412 178.726 176.300 0.024 0.000 1.119 139 R CA 0.983 57.100 56.100 0.028 0.000 0.970 139 R CB -0.277 30.043 30.300 0.034 0.000 0.864 139 R HN 0.222 nan 8.270 nan 0.000 0.440 140 L N 0.702 121.939 121.223 0.024 0.000 2.131 140 L HA -0.200 4.146 4.340 0.009 0.000 0.210 140 L C 2.095 178.975 176.870 0.018 0.000 1.092 140 L CA 1.413 56.266 54.840 0.021 0.000 0.759 140 L CB -0.200 41.872 42.059 0.022 0.000 0.903 140 L HN 0.250 nan 8.230 nan 0.000 0.435 141 Q N -1.244 118.566 119.800 0.017 0.000 2.389 141 Q HA -0.148 4.197 4.340 0.009 0.000 0.204 141 Q C 2.019 178.026 176.000 0.013 0.000 0.944 141 Q CA 0.422 56.233 55.803 0.014 0.000 0.908 141 Q CB 0.179 28.925 28.738 0.013 0.000 1.002 141 Q HN 0.278 nan 8.270 nan 0.000 0.493 142 Q N 0.196 120.005 119.800 0.014 0.000 2.230 142 Q HA 0.039 4.384 4.340 0.009 0.000 0.202 142 Q C 0.020 176.027 176.000 0.012 0.000 0.963 142 Q CA 0.746 56.556 55.803 0.012 0.000 0.866 142 Q CB 0.219 28.965 28.738 0.014 0.000 0.931 142 Q HN 0.305 nan 8.270 nan 0.000 0.452 143 L N 1.732 122.962 121.223 0.013 0.000 2.371 143 L HA 0.177 4.522 4.340 0.009 0.000 0.272 143 L C 0.444 177.320 176.870 0.010 0.000 1.124 143 L CA -0.643 54.203 54.840 0.012 0.000 0.816 143 L CB 0.785 42.852 42.059 0.013 0.000 1.129 143 L HN 0.186 nan 8.230 nan 0.000 0.448 144 Q N 0.625 120.430 119.800 0.008 0.000 2.312 144 Q HA 0.250 4.596 4.340 0.009 0.000 0.236 144 Q C -0.214 175.790 176.000 0.007 0.000 0.965 144 Q CA -0.769 55.038 55.803 0.007 0.000 0.894 144 Q CB 0.701 29.443 28.738 0.006 0.000 1.225 144 Q HN 0.573 nan 8.270 nan 0.000 0.478 145 S N 0.418 116.122 115.700 0.006 0.000 4.027 145 S HA 0.274 4.749 4.470 0.009 0.000 0.188 145 S C 0.051 174.654 174.600 0.005 0.000 1.230 145 S CA 0.169 58.372 58.200 0.006 0.000 0.920 145 S CB -1.276 61.927 63.200 0.005 0.000 1.577 145 S HN 0.826 nan 8.310 nan 0.000 0.445 146 D N 1.638 122.042 120.400 0.006 0.000 1.874 146 D HA -0.034 4.611 4.640 0.009 0.000 0.411 146 D C 1.113 177.417 176.300 0.006 0.000 1.282 146 D CA 0.100 54.103 54.000 0.005 0.000 1.161 146 D CB -0.751 40.051 40.800 0.005 0.000 2.504 146 D HN 0.540 nan 8.370 nan 0.000 0.334 147 E N 0.742 120.946 120.200 0.007 0.000 2.418 147 E HA 0.122 4.478 4.350 0.009 0.000 0.197 147 E C 2.061 178.667 176.600 0.010 0.000 1.026 147 E CA 0.745 57.150 56.400 0.008 0.000 0.862 147 E CB 0.162 29.867 29.700 0.008 0.000 0.799 147 E HN 0.546 nan 8.360 nan 0.000 0.518 148 L N 1.392 122.622 121.223 0.011 0.000 2.261 148 L HA -0.151 4.195 4.340 0.009 0.000 0.216 148 L C 1.712 178.591 176.870 0.014 0.000 1.114 148 L CA 1.253 56.101 54.840 0.013 0.000 0.777 148 L CB -0.032 42.034 42.059 0.013 0.000 0.910 148 L HN 0.025 nan 8.230 nan 0.000 0.440 149 S N -0.752 114.955 115.700 0.011 0.000 2.528 149 S HA 0.182 4.658 4.470 0.009 0.000 0.219 149 S C 1.710 176.316 174.600 0.010 0.000 0.985 149 S CA 0.491 58.697 58.200 0.011 0.000 0.914 149 S CB 0.157 63.362 63.200 0.008 0.000 0.776 149 S HN 0.541 nan 8.310 nan 0.000 0.526 150 A N 1.131 123.957 122.820 0.009 0.000 2.275 150 A HA 0.377 4.702 4.320 0.009 0.000 0.212 150 A C 0.744 178.333 177.584 0.009 0.000 1.201 150 A CA -0.150 51.892 52.037 0.008 0.000 0.843 150 A CB -0.156 18.848 19.000 0.006 0.000 0.873 150 A HN 0.253 nan 8.150 nan 0.000 0.492 151 V N 2.491 122.413 119.914 0.013 0.000 2.540 151 V HA 0.248 4.374 4.120 0.009 0.000 0.297 151 V C 0.896 176.998 176.094 0.013 0.000 1.024 151 V CA 0.966 63.276 62.300 0.015 0.000 1.105 151 V CB 0.280 32.117 31.823 0.022 0.000 0.938 151 V HN 0.656 nan 8.190 nan 0.000 0.482 152 T N 2.374 116.932 114.554 0.007 0.000 2.910 152 T HA 0.664 5.020 4.350 0.009 0.000 0.287 152 T C -0.398 174.300 174.700 -0.004 0.000 1.050 152 T CA -0.765 61.335 62.100 0.000 0.000 1.011 152 T CB 1.808 70.671 68.868 -0.009 0.000 1.195 152 T HN 0.394 nan 8.240 nan 0.000 0.540 153 V N 0.912 120.818 119.914 -0.013 0.000 2.785 153 V HA 0.643 4.769 4.120 0.009 0.000 0.300 153 V C 0.059 176.132 176.094 -0.035 0.000 1.062 153 V CA -0.235 62.053 62.300 -0.020 0.000 1.029 153 V CB 1.611 33.418 31.823 -0.026 0.000 1.024 153 V HN 1.130 nan 8.190 nan 0.000 0.477 154 S N 4.178 119.857 115.700 -0.035 0.000 2.498 154 S HA 0.779 5.254 4.470 0.009 0.000 0.317 154 S C -0.069 174.491 174.600 -0.067 0.000 1.090 154 S CA 0.501 58.669 58.200 -0.052 0.000 1.089 154 S CB 0.276 63.456 63.200 -0.034 0.000 0.997 154 S HN 2.235 nan 8.310 nan 0.000 0.470 155 G N 4.095 112.822 108.800 -0.122 0.000 2.548 155 G HA2 -0.102 3.864 3.960 0.009 0.000 0.208 155 G HA3 -0.102 3.864 3.960 0.009 0.000 0.208 155 G C -0.872 173.899 174.900 -0.216 0.000 1.308 155 G CA -0.787 44.212 45.100 -0.168 0.000 0.924 155 G HN 0.859 nan 8.290 nan 0.000 0.540 156 H N -1.118 117.860 119.070 -0.152 0.000 2.505 156 H HA 0.502 5.052 4.556 -0.009 0.000 0.355 156 H C -0.052 175.253 175.328 -0.038 0.000 1.179 156 H CA 0.288 56.229 56.048 -0.177 0.000 1.343 156 H CB 1.507 31.049 29.762 -0.366 0.000 1.501 156 H HN 0.383 nan 8.280 nan 0.000 0.569 157 V N 3.066 123.051 119.914 0.117 0.000 2.384 157 V HA 0.000 4.126 4.120 0.009 0.000 0.287 157 V C -0.210 175.976 176.094 0.153 0.000 1.020 157 V CA -0.729 61.634 62.300 0.104 0.000 0.850 157 V CB 0.678 32.517 31.823 0.026 0.000 0.987 157 V HN 0.592 nan 8.190 nan 0.000 0.436 158 Y N 5.707 126.058 120.300 0.085 0.000 2.702 158 Y HA -0.012 4.546 4.550 0.014 0.000 0.336 158 Y C 1.383 177.282 175.900 -0.001 0.000 1.235 158 Y CA 1.396 59.544 58.100 0.081 0.000 1.492 158 Y CB 0.173 38.658 38.460 0.042 0.000 1.308 158 Y HN 0.903 nan 8.280 nan 0.000 0.589 159 N N 2.806 120.996 118.700 -0.850 0.000 2.708 159 N HA -0.359 4.386 4.740 0.009 0.000 0.251 159 N C 0.066 175.391 175.510 -0.308 0.000 1.123 159 N CA 1.522 54.129 53.050 -0.738 0.000 0.739 159 N CB -1.557 36.407 38.487 -0.873 0.000 1.113 159 N HN 0.842 nan 8.380 nan 0.000 0.561 160 N N -0.815 117.796 118.700 -0.149 0.000 2.714 160 N HA -0.283 4.462 4.740 0.009 0.000 0.250 160 N C -0.542 174.933 175.510 -0.059 0.000 1.117 160 N CA 1.433 54.445 53.050 -0.063 0.000 0.719 160 N CB -0.934 37.521 38.487 -0.053 0.000 1.081 160 N HN 0.770 nan 8.380 nan 0.000 0.557 161 Q N 0.139 119.903 119.800 -0.061 0.000 2.337 161 Q HA 0.227 4.572 4.340 0.009 0.000 0.270 161 Q C -0.531 175.462 176.000 -0.011 0.000 1.002 161 Q CA 0.035 55.818 55.803 -0.035 0.000 0.888 161 Q CB 0.507 29.229 28.738 -0.027 0.000 1.222 161 Q HN 0.395 nan 8.270 nan 0.000 0.400 162 S N 3.276 118.985 115.700 0.015 0.000 2.549 162 S HA 0.197 4.672 4.470 0.009 0.000 0.283 162 S C 0.135 174.783 174.600 0.080 0.000 1.320 162 S CA -0.302 57.920 58.200 0.037 0.000 1.058 162 S CB 0.286 63.515 63.200 0.048 0.000 0.882 162 S HN 0.455 nan 8.310 nan 0.000 0.498 163 I N 3.212 123.834 120.570 0.086 0.000 2.577 163 I HA 0.265 4.441 4.170 0.009 0.000 0.300 163 I C 0.385 176.629 176.117 0.211 0.000 0.990 163 I CA -0.406 60.997 61.300 0.172 0.000 1.283 163 I CB 0.839 38.892 38.000 0.089 0.000 1.411 163 I HN 0.451 nan 8.210 nan 0.000 0.515 164 N N 5.618 124.511 118.700 0.322 0.000 2.573 164 N HA 0.282 5.027 4.740 0.009 0.000 0.262 164 N C 0.063 175.598 175.510 0.042 0.000 1.029 164 N CA -0.371 52.723 53.050 0.073 0.000 0.882 164 N CB 1.228 39.661 38.487 -0.090 0.000 1.204 164 N HN 0.553 nan 8.380 nan 0.000 0.519 165 L N 2.768 124.017 121.223 0.043 0.000 2.633 165 L HA 0.060 4.405 4.340 0.009 0.000 0.235 165 L C 1.402 178.277 176.870 0.008 0.000 1.163 165 L CA 0.679 55.541 54.840 0.036 0.000 0.859 165 L CB 0.015 42.092 42.059 0.030 0.000 0.973 165 L HN 0.498 nan 8.230 nan 0.000 0.451 166 L N -1.185 120.024 121.223 -0.022 0.000 2.607 166 L HA 0.135 4.480 4.340 0.009 0.000 0.228 166 L C 0.437 177.271 176.870 -0.061 0.000 1.123 166 L CA -0.035 54.785 54.840 -0.032 0.000 0.890 166 L CB -0.044 41.996 42.059 -0.031 0.000 1.103 166 L HN 0.102 nan 8.230 nan 0.000 0.468 167 D N 0.681 121.017 120.400 -0.107 0.000 2.359 167 D HA 0.027 4.672 4.640 0.009 0.000 0.230 167 D C 0.999 177.266 176.300 -0.055 0.000 1.118 167 D CA 0.039 53.939 54.000 -0.168 0.000 0.844 167 D CB 2.291 42.786 40.800 -0.507 0.000 1.059 167 D HN -0.148 nan 8.370 nan 0.000 0.493 168 V N 5.453 125.353 119.914 -0.024 0.000 2.453 168 V HA -0.239 3.886 4.120 0.009 0.000 0.252 168 V C 2.103 178.228 176.094 0.053 0.000 1.068 168 V CA 1.694 64.002 62.300 0.015 0.000 1.070 168 V CB -0.248 31.580 31.823 0.009 0.000 0.664 168 V HN 0.620 nan 8.190 nan 0.000 0.461 169 L N -0.929 120.335 121.223 0.069 0.000 2.056 169 L HA -0.117 4.228 4.340 0.009 0.000 0.207 169 L C 2.586 179.580 176.870 0.206 0.000 1.078 169 L CA 1.617 56.531 54.840 0.124 0.000 0.749 169 L CB -0.886 41.257 42.059 0.139 0.000 0.901 169 L HN 0.384 nan 8.230 nan 0.000 0.433 170 H N -0.101 118.982 119.070 0.022 0.000 2.319 170 H HA -0.154 4.408 4.556 0.011 0.000 0.299 170 H C 2.263 177.603 175.328 0.021 0.000 1.092 170 H CA 1.339 57.401 56.048 0.023 0.000 1.302 170 H CB -0.250 29.525 29.762 0.021 0.000 1.373 170 H HN 0.083 nan 8.280 nan 0.000 0.497 171 I N 0.778 121.442 120.570 0.157 0.000 2.151 171 I HA -0.282 3.893 4.170 0.009 0.000 0.243 171 I C 2.306 178.461 176.117 0.064 0.000 1.080 171 I CA 1.429 62.781 61.300 0.086 0.000 1.339 171 I CB -0.813 37.222 38.000 0.058 0.000 1.039 171 I HN 0.248 nan 8.210 nan 0.000 0.409 172 R N 0.251 120.790 120.500 0.065 0.000 2.075 172 R HA -0.083 4.262 4.340 0.009 0.000 0.232 172 R C 2.392 178.719 176.300 0.045 0.000 1.126 172 R CA 0.968 57.098 56.100 0.050 0.000 0.963 172 R CB -0.365 29.964 30.300 0.048 0.000 0.858 172 R HN 0.299 nan 8.270 nan 0.000 0.435 173 L N 0.600 121.852 121.223 0.049 0.000 2.083 173 L HA -0.192 4.153 4.340 0.009 0.000 0.209 173 L C 2.294 179.177 176.870 0.022 0.000 1.083 173 L CA 1.172 56.030 54.840 0.031 0.000 0.752 173 L CB -0.446 41.623 42.059 0.017 0.000 0.899 173 L HN 0.212 nan 8.230 nan 0.000 0.433 174 L N -1.126 120.113 121.223 0.026 0.000 2.056 174 L HA -0.176 4.169 4.340 0.009 0.000 0.207 174 L C 2.546 179.428 176.870 0.019 0.000 1.078 174 L CA 0.822 55.673 54.840 0.018 0.000 0.749 174 L CB -0.563 41.509 42.059 0.023 0.000 0.901 174 L HN 0.079 nan 8.230 nan 0.000 0.433 175 V N 0.389 120.319 119.914 0.027 0.000 2.407 175 V HA -0.202 3.924 4.120 0.009 0.000 0.248 175 V C 2.622 178.731 176.094 0.025 0.000 1.055 175 V CA 1.950 64.266 62.300 0.027 0.000 1.049 175 V CB -1.129 30.713 31.823 0.032 0.000 0.662 175 V HN 0.575 nan 8.190 nan 0.000 0.455 176 G N 0.090 108.905 108.800 0.025 0.000 2.432 176 G HA2 -0.266 3.699 3.960 0.009 0.000 0.219 176 G HA3 -0.266 3.699 3.960 0.009 0.000 0.219 176 G C 1.862 176.767 174.900 0.008 0.000 1.135 176 G CA 1.292 46.404 45.100 0.020 0.000 0.767 176 G HN 0.648 nan 8.290 nan 0.000 0.550 177 S N 0.188 115.893 115.700 0.008 0.000 2.383 177 S HA -0.140 4.335 4.470 0.009 0.000 0.227 177 S C 2.196 176.790 174.600 -0.009 0.000 1.026 177 S CA 1.584 59.784 58.200 -0.001 0.000 0.981 177 S CB -0.354 62.846 63.200 0.001 0.000 0.818 177 S HN 0.513 nan 8.310 nan 0.000 0.472 178 Q N 0.336 120.136 119.800 -0.001 0.000 2.079 178 Q HA 0.027 4.373 4.340 0.009 0.000 0.200 178 Q C 2.158 178.160 176.000 0.005 0.000 0.974 178 Q CA 1.392 57.197 55.803 0.003 0.000 0.840 178 Q CB -0.307 28.441 28.738 0.016 0.000 0.898 178 Q HN 0.486 nan 8.270 nan 0.000 0.430 179 I N 0.855 121.429 120.570 0.006 0.000 2.208 179 I HA -0.250 3.926 4.170 0.009 0.000 0.245 179 I C 2.322 178.377 176.117 -0.104 0.000 1.097 179 I CA 1.416 62.714 61.300 -0.002 0.000 1.363 179 I CB -1.681 36.323 38.000 0.006 0.000 1.051 179 I HN 0.141 nan 8.210 nan 0.000 0.413 180 A N 0.997 123.764 122.820 -0.088 0.000 1.908 180 A HA -0.142 4.183 4.320 0.009 0.000 0.218 180 A C 2.579 180.097 177.584 -0.110 0.000 1.181 180 A CA 2.229 54.196 52.037 -0.116 0.000 0.627 180 A CB -0.847 18.113 19.000 -0.066 0.000 0.818 180 A HN 0.423 nan 8.150 nan 0.000 0.445 181 A N -0.338 122.444 122.820 -0.063 0.000 1.930 181 A HA -0.147 4.178 4.320 0.009 0.000 0.217 181 A C 1.892 179.457 177.584 -0.030 0.000 1.175 181 A CA 1.635 53.646 52.037 -0.043 0.000 0.627 181 A CB -0.502 18.481 19.000 -0.028 0.000 0.815 181 A HN 0.642 nan 8.150 nan 0.000 0.443 182 E N -0.605 119.584 120.200 -0.019 0.000 2.110 182 E HA -0.160 4.196 4.350 0.009 0.000 0.193 182 E C 2.032 178.632 176.600 -0.000 0.000 0.988 182 E CA 1.460 57.894 56.400 0.056 0.000 0.804 182 E CB -0.258 29.549 29.700 0.178 0.000 0.745 182 E HN 0.673 nan 8.360 nan 0.000 0.458 183 M N -0.033 119.384 119.600 -0.305 0.000 2.200 183 M HA -0.086 4.400 4.480 0.009 0.000 0.265 183 M C 2.191 178.402 176.300 -0.148 0.000 1.066 183 M CA 1.271 56.274 55.300 -0.495 0.000 1.127 183 M CB -0.043 32.135 32.600 -0.703 0.000 1.379 183 M HN -0.027 nan 8.290 nan 0.000 0.420 184 R N -0.174 120.267 120.500 -0.098 0.000 2.090 184 R HA -0.073 4.273 4.340 0.009 0.000 0.228 184 R C 2.127 178.454 176.300 0.046 0.000 1.110 184 R CA 0.770 56.851 56.100 -0.031 0.000 0.973 184 R CB -0.219 30.055 30.300 -0.043 0.000 0.869 184 R HN 0.293 nan 8.270 nan 0.000 0.440 185 E N 0.962 121.194 120.200 0.053 0.000 2.077 185 E HA -0.125 4.230 4.350 0.009 0.000 0.193 185 E C 1.937 178.626 176.600 0.147 0.000 0.989 185 E CA 1.412 57.877 56.400 0.108 0.000 0.800 185 E CB -0.131 29.621 29.700 0.087 0.000 0.746 185 E HN 0.285 nan 8.360 nan 0.000 0.452 186 A N 0.694 123.601 122.820 0.145 0.000 1.902 186 A HA -0.167 4.159 4.320 0.009 0.000 0.217 186 A C 2.333 179.991 177.584 0.123 0.000 1.181 186 A CA 1.715 53.847 52.037 0.159 0.000 0.623 186 A CB -0.534 18.634 19.000 0.279 0.000 0.818 186 A HN 0.222 nan 8.150 nan 0.000 0.443 187 M N -2.347 117.320 119.600 0.112 0.000 2.149 187 M HA -0.176 4.310 4.480 0.009 0.000 0.261 187 M C 2.220 178.586 176.300 0.111 0.000 1.064 187 M CA 1.955 57.311 55.300 0.094 0.000 1.102 187 M CB -0.412 32.230 32.600 0.070 0.000 1.369 187 M HN 0.631 nan 8.290 nan 0.000 0.408 188 Y N 1.227 121.545 120.300 0.030 0.000 2.153 188 Y HA -0.182 4.377 4.550 0.015 0.000 0.289 188 Y C 2.184 178.103 175.900 0.032 0.000 1.127 188 Y CA 1.632 59.749 58.100 0.029 0.000 1.131 188 Y CB -0.344 38.126 38.460 0.017 0.000 0.995 188 Y HN 0.230 nan 8.280 nan 0.000 0.505 189 N N 0.039 118.717 118.700 -0.037 0.000 2.188 189 N HA -0.149 4.597 4.740 0.009 0.000 0.184 189 N C 1.657 177.109 175.510 -0.098 0.000 1.018 189 N CA 1.688 54.685 53.050 -0.089 0.000 0.858 189 N CB -0.257 38.248 38.487 0.030 0.000 0.989 189 N HN 0.592 nan 8.380 nan 0.000 0.426 190 Q N -0.452 119.324 119.800 -0.040 0.000 2.259 190 Q HA 0.211 4.557 4.340 0.009 0.000 0.201 190 Q C 1.367 177.348 176.000 -0.031 0.000 0.938 190 Q CA 0.582 56.372 55.803 -0.021 0.000 0.872 190 Q CB 0.549 29.300 28.738 0.021 0.000 0.971 190 Q HN 0.292 nan 8.270 nan 0.000 0.494 191 L N -1.676 119.529 121.223 -0.030 0.000 2.817 191 L HA 0.358 4.704 4.340 0.009 0.000 0.248 191 L C 0.864 177.713 176.870 -0.035 0.000 1.133 191 L CA 0.311 55.146 54.840 -0.007 0.000 0.935 191 L CB 0.896 42.982 42.059 0.044 0.000 1.266 191 L HN 0.348 nan 8.230 nan 0.000 0.535 192 G N 1.253 109.969 108.800 -0.139 0.000 2.143 192 G HA2 -0.252 3.713 3.960 0.009 0.000 0.249 192 G HA3 -0.252 3.713 3.960 0.009 0.000 0.249 192 G C -0.037 174.885 174.900 0.037 0.000 0.981 192 G CA -0.066 44.910 45.100 -0.207 0.000 0.665 192 G HN 0.190 nan 8.290 nan 0.000 0.528 193 L N 1.442 122.745 121.223 0.134 0.000 2.317 193 L HA 0.686 5.032 4.340 0.009 0.000 0.281 193 L C 1.030 178.061 176.870 0.268 0.000 1.024 193 L CA -0.410 54.558 54.840 0.214 0.000 0.810 193 L CB 1.961 44.130 42.059 0.183 0.000 1.240 193 L HN 0.332 nan 8.230 nan 0.000 0.427 194 T N -0.684 113.999 114.554 0.215 0.000 2.927 194 T HA 0.887 5.243 4.350 0.009 0.000 0.281 194 T C -0.017 174.719 174.700 0.060 0.000 0.998 194 T CA -0.568 61.595 62.100 0.106 0.000 1.019 194 T CB 2.105 70.983 68.868 0.017 0.000 1.061 194 T HN 0.822 nan 8.240 nan 0.000 0.518 195 G N -0.824 107.978 108.800 0.003 0.000 2.547 195 G HA2 0.498 4.464 3.960 0.009 0.000 0.291 195 G HA3 0.498 4.464 3.960 0.009 0.000 0.291 195 G C -1.136 173.736 174.900 -0.047 0.000 1.471 195 G CA -0.789 44.295 45.100 -0.026 0.000 0.798 195 G HN 1.012 nan 8.290 nan 0.000 0.504 196 C N -0.138 119.129 119.300 -0.055 0.000 2.335 196 C HA 0.979 5.445 4.460 0.009 0.000 0.363 196 C C 0.846 175.792 174.990 -0.073 0.000 1.198 196 C CA 0.335 59.330 59.018 -0.038 0.000 2.279 196 C CB 0.840 28.576 27.740 -0.007 0.000 2.334 196 C HN 1.231 nan 8.230 nan 0.000 0.559 197 A N 0.583 123.382 122.820 -0.034 0.000 2.498 197 A HA 0.890 5.216 4.320 0.009 0.000 0.298 197 A C -0.521 177.077 177.584 0.024 0.000 1.075 197 A CA -0.206 51.803 52.037 -0.045 0.000 0.714 197 A CB 1.295 20.260 19.000 -0.059 0.000 1.299 197 A HN 1.273 nan 8.150 nan 0.000 0.407 198 G N -0.166 108.664 108.800 0.051 0.000 2.566 198 G HA2 0.580 4.546 3.960 0.009 0.000 0.311 198 G HA3 0.580 4.546 3.960 0.009 0.000 0.311 198 G C -1.444 173.496 174.900 0.066 0.000 1.322 198 G CA -0.434 44.711 45.100 0.075 0.000 0.969 198 G HN 0.929 nan 8.290 nan 0.000 0.490 199 V N 1.095 121.041 119.914 0.053 0.000 2.448 199 V HA 0.875 5.001 4.120 0.009 0.000 0.295 199 V C 0.327 176.444 176.094 0.037 0.000 1.025 199 V CA 0.000 62.327 62.300 0.045 0.000 0.859 199 V CB 0.827 32.669 31.823 0.032 0.000 0.988 199 V HN 1.294 nan 8.190 nan 0.000 0.431 200 A N 3.277 126.120 122.820 0.040 0.000 2.515 200 A HA 0.708 5.034 4.320 0.009 0.000 0.299 200 A C 0.548 178.150 177.584 0.030 0.000 1.179 200 A CA 0.254 52.306 52.037 0.025 0.000 0.656 200 A CB 1.170 20.175 19.000 0.008 0.000 1.306 200 A HN 1.057 nan 8.150 nan 0.000 0.459 201 S N -0.303 115.410 115.700 0.021 0.000 2.593 201 S HA 0.156 4.632 4.470 0.009 0.000 0.217 201 S C 0.383 174.990 174.600 0.011 0.000 0.966 201 S CA 0.582 58.794 58.200 0.021 0.000 0.914 201 S CB -0.883 62.331 63.200 0.024 0.000 0.776 201 S HN 1.070 nan 8.310 nan 0.000 0.523 202 N N -0.560 118.143 118.700 0.005 0.000 3.039 202 N HA 0.294 5.040 4.740 0.009 0.000 0.257 202 N C -0.270 175.230 175.510 -0.017 0.000 1.497 202 N CA -0.993 52.048 53.050 -0.016 0.000 0.861 202 N CB 0.802 39.273 38.487 -0.026 0.000 1.479 202 N HN -0.187 nan 8.380 nan 0.000 0.547 203 K N 0.048 120.397 120.400 -0.084 0.000 2.031 203 K HA 0.026 4.352 4.320 0.009 0.000 0.205 203 K C 1.893 178.482 176.600 -0.019 0.000 1.049 203 K CA 0.668 56.883 56.287 -0.120 0.000 0.939 203 K CB -0.338 31.832 32.500 -0.549 0.000 0.717 203 K HN 0.414 nan 8.250 nan 0.000 0.438 204 L N 1.135 122.320 121.223 -0.064 0.000 1.997 204 L HA -0.272 4.074 4.340 0.009 0.000 0.216 204 L C 2.133 178.976 176.870 -0.046 0.000 1.074 204 L CA 1.508 56.319 54.840 -0.048 0.000 0.763 204 L CB -0.209 41.820 42.059 -0.050 0.000 0.890 204 L HN 0.167 nan 8.230 nan 0.000 0.434 205 L N -0.162 121.037 121.223 -0.039 0.000 2.072 205 L HA -0.083 4.263 4.340 0.009 0.000 0.205 205 L C 2.886 179.728 176.870 -0.046 0.000 1.079 205 L CA 1.925 56.731 54.840 -0.057 0.000 0.752 205 L CB -1.769 40.264 42.059 -0.043 0.000 0.906 205 L HN 0.294 nan 8.230 nan 0.000 0.436 206 A N -0.578 122.247 122.820 0.008 0.000 1.940 206 A HA -0.272 4.054 4.320 0.009 0.000 0.219 206 A C 2.457 180.033 177.584 -0.015 0.000 1.176 206 A CA 2.073 54.138 52.037 0.047 0.000 0.631 206 A CB -0.457 18.633 19.000 0.149 0.000 0.814 206 A HN 0.426 nan 8.150 nan 0.000 0.446 207 K N -0.422 119.902 120.400 -0.126 0.000 2.116 207 K HA 0.091 4.416 4.320 0.009 0.000 0.203 207 K C 1.787 178.272 176.600 -0.192 0.000 1.052 207 K CA 0.742 56.757 56.287 -0.452 0.000 0.952 207 K CB -0.239 31.958 32.500 -0.506 0.000 0.729 207 K HN 0.454 nan 8.250 nan 0.000 0.446 208 L N 0.475 121.622 121.223 -0.127 0.000 2.093 208 L HA -0.118 4.227 4.340 0.009 0.000 0.208 208 L C 2.332 179.140 176.870 -0.104 0.000 1.085 208 L CA 0.698 55.473 54.840 -0.108 0.000 0.755 208 L CB -0.245 41.740 42.059 -0.122 0.000 0.904 208 L HN 0.085 nan 8.230 nan 0.000 0.435 209 V N -0.539 119.313 119.914 -0.103 0.000 3.129 209 V HA -0.137 3.989 4.120 0.009 0.000 0.259 209 V C 2.484 178.587 176.094 0.015 0.000 1.116 209 V CA 1.422 63.666 62.300 -0.093 0.000 1.127 209 V CB 0.118 31.871 31.823 -0.116 0.000 0.742 209 V HN 0.611 nan 8.190 nan 0.000 0.474 210 S N 0.033 115.764 115.700 0.052 0.000 2.423 210 S HA -0.039 4.436 4.470 0.009 0.000 0.231 210 S C 1.843 176.489 174.600 0.077 0.000 1.014 210 S CA 1.146 59.407 58.200 0.103 0.000 0.965 210 S CB -0.530 62.809 63.200 0.231 0.000 0.785 210 S HN 0.612 nan 8.310 nan 0.000 0.495 211 G N 0.600 109.428 108.800 0.046 0.000 2.985 211 G HA2 0.241 4.207 3.960 0.009 0.000 0.209 211 G HA3 0.241 4.207 3.960 0.009 0.000 0.209 211 G C 1.059 175.951 174.900 -0.014 0.000 1.165 211 G CA 0.254 45.369 45.100 0.025 0.000 0.776 211 G HN 0.441 nan 8.290 nan 0.000 0.541 212 V N -0.188 119.713 119.914 -0.021 0.000 2.453 212 V HA 0.128 4.253 4.120 0.009 0.000 0.247 212 V C 0.505 176.345 176.094 -0.423 0.000 1.048 212 V CA 0.940 63.135 62.300 -0.175 0.000 1.049 212 V CB -0.464 31.320 31.823 -0.065 0.000 0.672 212 V HN 0.273 nan 8.190 nan 0.000 0.457 213 F N 0.068 119.968 119.950 -0.084 0.000 2.366 213 F HA 0.448 4.978 4.527 0.004 0.000 0.366 213 F C 1.116 176.870 175.800 -0.075 0.000 1.096 213 F CA -0.585 57.326 58.000 -0.149 0.000 1.060 213 F CB 1.292 40.069 39.000 -0.372 0.000 1.282 213 F HN -0.253 nan 8.300 nan 0.000 0.450 214 K N 2.970 123.421 120.400 0.086 0.000 2.029 214 K HA 0.099 4.425 4.320 0.009 0.000 0.205 214 K C -0.825 175.774 176.600 -0.002 0.000 1.042 214 K CA 1.021 57.340 56.287 0.054 0.000 0.949 214 K CB -0.922 31.645 32.500 0.112 0.000 0.740 214 K HN 0.344 nan 8.250 nan 0.000 0.442 215 P HA -0.095 nan 4.420 nan 0.000 0.205 215 P C 0.118 177.279 177.300 -0.230 0.000 1.203 215 P CA 1.387 64.242 63.100 -0.408 0.000 0.926 215 P CB 0.088 31.429 31.700 -0.600 0.000 0.767 216 N N -0.825 117.790 118.700 -0.142 0.000 2.726 216 N HA 0.159 4.904 4.740 0.009 0.000 0.253 216 N C -0.966 174.510 175.510 -0.056 0.000 1.530 216 N CA -0.277 52.709 53.050 -0.106 0.000 0.772 216 N CB 0.268 38.673 38.487 -0.136 0.000 1.220 216 N HN 0.017 nan 8.380 nan 0.000 0.508 217 Q N -0.094 119.702 119.800 -0.005 0.000 2.831 217 Q HA 0.471 4.817 4.340 0.009 0.000 0.322 217 Q C -1.436 174.608 176.000 0.073 0.000 0.923 217 Q CA -0.925 54.905 55.803 0.046 0.000 0.767 217 Q CB 2.425 31.243 28.738 0.133 0.000 1.469 217 Q HN 0.563 nan 8.270 nan 0.000 0.496 218 Q N -0.459 119.415 119.800 0.122 0.000 2.416 218 Q HA 0.759 5.104 4.340 0.009 0.000 0.281 218 Q C -1.496 174.612 176.000 0.180 0.000 1.067 218 Q CA -0.765 55.103 55.803 0.109 0.000 0.809 218 Q CB 2.503 31.263 28.738 0.036 0.000 1.418 218 Q HN 0.480 nan 8.270 nan 0.000 0.411 219 T N 0.870 115.523 114.554 0.166 0.000 2.909 219 T HA 0.560 4.916 4.350 0.009 0.000 0.299 219 T C -1.487 173.294 174.700 0.136 0.000 1.073 219 T CA -0.688 61.539 62.100 0.212 0.000 0.999 219 T CB 1.971 71.018 68.868 0.298 0.000 1.098 219 T HN 0.505 nan 8.240 nan 0.000 0.477 220 V N 3.177 123.169 119.914 0.129 0.000 2.604 220 V HA 0.754 4.879 4.120 0.009 0.000 0.305 220 V C -1.373 174.775 176.094 0.091 0.000 1.043 220 V CA -0.997 61.350 62.300 0.079 0.000 0.888 220 V CB 1.608 33.456 31.823 0.041 0.000 0.995 220 V HN 0.765 nan 8.190 nan 0.000 0.429 221 L N 7.525 128.778 121.223 0.050 0.000 2.265 221 L HA 0.587 4.932 4.340 0.009 0.000 0.289 221 L C -0.607 176.265 176.870 0.003 0.000 1.033 221 L CA 0.176 55.040 54.840 0.040 0.000 0.814 221 L CB 0.991 43.035 42.059 -0.025 0.000 1.203 221 L HN 0.632 nan 8.230 nan 0.000 0.423 222 L N 6.987 128.199 121.223 -0.018 0.000 2.399 222 L HA 0.412 4.758 4.340 0.009 0.000 0.266 222 L C -1.311 175.563 176.870 0.007 0.000 1.114 222 L CA -1.712 53.064 54.840 -0.106 0.000 0.804 222 L CB 0.635 42.497 42.059 -0.329 0.000 1.146 222 L HN 0.462 nan 8.230 nan 0.000 0.451 223 P HA -0.139 nan 4.420 nan 0.000 0.219 223 P C 0.777 178.137 177.300 0.101 0.000 1.146 223 P CA 0.964 64.115 63.100 0.085 0.000 0.808 223 P CB 0.271 32.036 31.700 0.108 0.000 0.779 224 E N -1.065 119.208 120.200 0.122 0.000 2.338 224 E HA -0.043 4.313 4.350 0.009 0.000 0.197 224 E C 1.366 178.039 176.600 0.122 0.000 1.007 224 E CA 0.929 57.401 56.400 0.120 0.000 0.849 224 E CB -0.640 29.136 29.700 0.127 0.000 0.774 224 E HN 0.156 nan 8.360 nan 0.000 0.506 225 S N -0.903 114.873 115.700 0.126 0.000 2.554 225 S HA 0.026 4.502 4.470 0.009 0.000 0.226 225 S C 1.487 176.207 174.600 0.201 0.000 0.980 225 S CA -0.292 58.020 58.200 0.187 0.000 0.939 225 S CB -0.044 63.290 63.200 0.224 0.000 0.832 225 S HN 0.500 nan 8.310 nan 0.000 0.486 226 C N 2.084 121.456 119.300 0.121 0.000 2.398 226 C HA -0.143 4.323 4.460 0.009 0.000 0.276 226 C C 2.632 177.671 174.990 0.082 0.000 1.222 226 C CA 1.283 60.342 59.018 0.069 0.000 1.746 226 C CB -0.836 26.937 27.740 0.055 0.000 2.039 226 C HN 0.447 nan 8.230 nan 0.000 0.470 227 Q N -0.267 119.613 119.800 0.133 0.000 2.119 227 Q HA -0.141 4.204 4.340 0.009 0.000 0.201 227 Q C 2.147 178.275 176.000 0.214 0.000 0.972 227 Q CA 1.685 57.572 55.803 0.141 0.000 0.847 227 Q CB -1.000 27.872 28.738 0.224 0.000 0.903 227 Q HN 0.835 nan 8.270 nan 0.000 0.433 228 H N 0.725 119.902 119.070 0.178 0.000 2.352 228 H HA -0.077 4.485 4.556 0.010 0.000 0.299 228 H C 2.005 177.462 175.328 0.216 0.000 1.097 228 H CA 1.154 57.332 56.048 0.217 0.000 1.311 228 H CB -0.158 29.742 29.762 0.230 0.000 1.377 228 H HN 0.195 nan 8.280 nan 0.000 0.504 229 L N -0.014 121.408 121.223 0.333 0.000 2.056 229 L HA -0.159 4.187 4.340 0.009 0.000 0.207 229 L C 2.635 179.484 176.870 -0.036 0.000 1.078 229 L CA 1.208 56.069 54.840 0.036 0.000 0.749 229 L CB -0.325 41.538 42.059 -0.326 0.000 0.901 229 L HN 0.213 nan 8.230 nan 0.000 0.433 230 I N -0.659 119.858 120.570 -0.088 0.000 2.315 230 I HA -0.290 3.886 4.170 0.009 0.000 0.248 230 I C 2.332 178.307 176.117 -0.237 0.000 1.117 230 I CA 1.420 62.602 61.300 -0.197 0.000 1.404 230 I CB -0.332 37.504 38.000 -0.273 0.000 1.071 230 I HN 0.273 nan 8.210 nan 0.000 0.419 231 H N -0.569 118.462 119.070 -0.065 0.000 2.556 231 H HA 0.119 4.680 4.556 0.008 0.000 0.268 231 H C 2.322 177.584 175.328 -0.109 0.000 0.996 231 H CA 0.992 56.982 56.048 -0.097 0.000 1.157 231 H CB -0.113 29.586 29.762 -0.106 0.000 1.355 231 H HN 0.432 nan 8.280 nan 0.000 0.597 232 S N 0.158 115.858 115.700 0.000 0.000 2.461 232 S HA 0.014 4.489 4.470 0.009 0.000 0.228 232 S C 1.094 175.690 174.600 -0.007 0.000 1.005 232 S CA -0.128 58.065 58.200 -0.012 0.000 0.942 232 S CB -0.323 62.918 63.200 0.068 0.000 0.776 232 S HN 0.137 nan 8.310 nan 0.000 0.514 233 L N 2.301 123.511 121.223 -0.021 0.000 2.461 233 L HA 0.220 4.566 4.340 0.009 0.000 0.272 233 L C 1.134 177.998 176.870 -0.009 0.000 1.197 233 L CA -0.374 54.453 54.840 -0.022 0.000 0.836 233 L CB 0.108 42.140 42.059 -0.045 0.000 1.105 233 L HN 0.210 nan 8.230 nan 0.000 0.477 234 N N -0.479 118.228 118.700 0.013 0.000 2.294 234 N HA 0.052 4.798 4.740 0.009 0.000 0.186 234 N C -0.159 175.398 175.510 0.078 0.000 1.107 234 N CA 0.377 53.444 53.050 0.029 0.000 0.884 234 N CB 0.591 39.097 38.487 0.032 0.000 1.030 234 N HN 0.512 nan 8.380 nan 0.000 0.482 235 H N -0.023 119.030 119.070 -0.028 0.000 3.046 235 H HA 0.190 4.751 4.556 0.008 0.000 0.363 235 H C 0.936 176.239 175.328 -0.040 0.000 1.203 235 H CA -0.451 55.578 56.048 -0.031 0.000 1.169 235 H CB 1.941 31.689 29.762 -0.024 0.000 1.851 235 H HN -0.157 nan 8.280 nan 0.000 0.546 236 I N -0.024 120.580 120.570 0.058 0.000 2.700 236 I HA -0.117 4.058 4.170 0.009 0.000 0.261 236 I C 2.123 178.312 176.117 0.119 0.000 1.219 236 I CA 0.729 62.048 61.300 0.031 0.000 1.463 236 I CB -0.176 37.786 38.000 -0.063 0.000 1.092 236 I HN 0.148 nan 8.210 nan 0.000 0.452 237 K N 1.993 122.537 120.400 0.239 0.000 2.281 237 K HA -0.185 4.140 4.320 0.009 0.000 0.203 237 K C 1.592 178.218 176.600 0.044 0.000 1.046 237 K CA 1.576 57.919 56.287 0.093 0.000 0.938 237 K CB -0.084 32.432 32.500 0.028 0.000 0.737 237 K HN 0.579 nan 8.250 nan 0.000 0.458 238 E N -0.076 120.152 120.200 0.047 0.000 2.482 238 E HA 0.017 4.372 4.350 0.009 0.000 0.196 238 E C 0.088 176.682 176.600 -0.011 0.000 1.047 238 E CA -0.030 56.376 56.400 0.011 0.000 0.869 238 E CB 0.176 29.880 29.700 0.007 0.000 0.836 238 E HN 0.228 nan 8.360 nan 0.000 0.520 239 I N 2.858 123.420 120.570 -0.012 0.000 2.379 239 I HA 0.093 4.268 4.170 0.009 0.000 0.290 239 I C -2.225 173.880 176.117 -0.021 0.000 1.063 239 I CA -2.424 58.857 61.300 -0.031 0.000 1.351 239 I CB 0.717 38.690 38.000 -0.045 0.000 1.410 239 I HN -0.278 nan 8.210 nan 0.000 0.505 240 P HA 0.030 nan 4.420 nan 0.000 0.260 240 P C 0.793 178.084 177.300 -0.015 0.000 1.185 240 P CA 0.737 63.828 63.100 -0.015 0.000 0.763 240 P CB 0.578 32.269 31.700 -0.016 0.000 0.776 241 G N 3.149 111.944 108.800 -0.007 0.000 2.391 241 G HA2 -0.174 3.791 3.960 0.009 0.000 0.204 241 G HA3 -0.174 3.791 3.960 0.009 0.000 0.204 241 G C -0.038 174.858 174.900 -0.007 0.000 1.012 241 G CA -0.465 44.629 45.100 -0.010 0.000 0.651 241 G HN 0.479 nan 8.290 nan 0.000 0.494 242 I N 2.607 123.174 120.570 -0.005 0.000 2.330 242 I HA 0.576 4.752 4.170 0.009 0.000 0.289 242 I C 1.217 177.341 176.117 0.012 0.000 1.001 242 I CA -0.227 61.072 61.300 -0.002 0.000 1.193 242 I CB 1.372 39.368 38.000 -0.006 0.000 1.345 242 I HN 0.230 nan 8.210 nan 0.000 0.461 243 G N 3.517 112.326 108.800 0.015 0.000 2.574 243 G HA2 0.023 3.989 3.960 0.009 0.000 0.248 243 G HA3 0.023 3.989 3.960 0.009 0.000 0.248 243 G C 0.318 175.263 174.900 0.075 0.000 1.422 243 G CA -0.071 45.056 45.100 0.044 0.000 1.051 243 G HN 0.579 nan 8.290 nan 0.000 0.560 244 Y N 0.729 121.011 120.300 -0.030 0.000 2.181 244 Y HA -0.054 4.502 4.550 0.009 0.000 0.288 244 Y C 3.004 178.885 175.900 -0.031 0.000 1.146 244 Y CA 2.962 61.040 58.100 -0.036 0.000 1.164 244 Y CB -0.514 37.925 38.460 -0.035 0.000 0.982 244 Y HN 0.458 nan 8.280 nan 0.000 0.515 245 K N -0.270 120.014 120.400 -0.193 0.000 2.021 245 K HA -0.063 4.262 4.320 0.009 0.000 0.205 245 K C 2.063 178.553 176.600 -0.184 0.000 1.047 245 K CA 1.926 58.044 56.287 -0.281 0.000 0.943 245 K CB -1.950 30.450 32.500 -0.167 0.000 0.725 245 K HN 0.574 nan 8.250 nan 0.000 0.439 246 T N -0.812 113.681 114.554 -0.101 0.000 2.803 246 T HA 0.008 4.363 4.350 0.009 0.000 0.269 246 T C 2.300 176.953 174.700 -0.078 0.000 1.052 246 T CA 1.475 63.528 62.100 -0.078 0.000 1.136 246 T CB -0.539 68.300 68.868 -0.049 0.000 0.864 246 T HN 0.522 nan 8.240 nan 0.000 0.467 247 A N 2.348 125.129 122.820 -0.065 0.000 1.883 247 A HA -0.111 4.214 4.320 0.009 0.000 0.217 247 A C 2.450 179.996 177.584 -0.062 0.000 1.186 247 A CA 1.415 53.436 52.037 -0.027 0.000 0.624 247 A CB -0.466 18.530 19.000 -0.006 0.000 0.822 247 A HN 0.287 nan 8.150 nan 0.000 0.444 248 K N -0.137 120.170 120.400 -0.155 0.000 2.097 248 K HA -0.119 4.207 4.320 0.009 0.000 0.206 248 K C 2.101 178.628 176.600 -0.120 0.000 1.049 248 K CA 1.398 57.585 56.287 -0.166 0.000 0.933 248 K CB -1.204 31.124 32.500 -0.286 0.000 0.717 248 K HN 0.648 nan 8.250 nan 0.000 0.442 249 C N 0.811 120.037 119.300 -0.123 0.000 2.429 249 C HA -0.059 4.406 4.460 0.009 0.000 0.277 249 C C 2.826 177.756 174.990 -0.100 0.000 1.262 249 C CA 0.406 59.364 59.018 -0.099 0.000 1.733 249 C CB -1.074 26.611 27.740 -0.092 0.000 2.010 249 C HN 0.344 nan 8.230 nan 0.000 0.483 250 L N 0.473 121.635 121.223 -0.100 0.000 2.156 250 L HA -0.111 4.234 4.340 0.009 0.000 0.208 250 L C 2.661 179.451 176.870 -0.133 0.000 1.095 250 L CA 1.320 56.071 54.840 -0.149 0.000 0.770 250 L CB -0.605 41.369 42.059 -0.141 0.000 0.914 250 L HN 0.432 nan 8.230 nan 0.000 0.439 251 E N 0.200 120.366 120.200 -0.057 0.000 2.013 251 E HA -0.304 4.052 4.350 0.009 0.000 0.202 251 E C 2.273 178.848 176.600 -0.042 0.000 1.018 251 E CA 1.322 57.706 56.400 -0.026 0.000 0.834 251 E CB -0.315 29.388 29.700 0.005 0.000 0.770 251 E HN 0.488 nan 8.360 nan 0.000 0.459 252 A N 0.829 123.621 122.820 -0.046 0.000 2.067 252 A HA -0.217 4.108 4.320 0.009 0.000 0.224 252 A C 1.924 179.489 177.584 -0.031 0.000 1.172 252 A CA 1.509 53.525 52.037 -0.035 0.000 0.662 252 A CB -0.606 18.370 19.000 -0.040 0.000 0.814 252 A HN 0.148 nan 8.150 nan 0.000 0.468 253 L N -1.260 119.924 121.223 -0.064 0.000 2.629 253 L HA 0.340 4.685 4.340 0.009 0.000 0.230 253 L C 1.704 178.567 176.870 -0.011 0.000 1.151 253 L CA 0.870 55.682 54.840 -0.048 0.000 0.924 253 L CB -0.328 41.631 42.059 -0.167 0.000 1.137 253 L HN 0.511 nan 8.230 nan 0.000 0.457 254 G N 0.172 108.964 108.800 -0.014 0.000 2.189 254 G HA2 -0.318 3.648 3.960 0.009 0.000 0.267 254 G HA3 -0.318 3.648 3.960 0.009 0.000 0.267 254 G C 0.414 175.290 174.900 -0.041 0.000 0.975 254 G CA 0.161 45.263 45.100 0.003 0.000 0.644 254 G HN 0.356 nan 8.290 nan 0.000 0.537 255 I N 1.592 122.073 120.570 -0.149 0.000 2.281 255 I HA 0.259 4.435 4.170 0.009 0.000 0.293 255 I C 0.872 176.882 176.117 -0.178 0.000 1.085 255 I CA -0.583 60.601 61.300 -0.193 0.000 1.257 255 I CB 0.652 38.441 38.000 -0.351 0.000 1.430 255 I HN 0.026 nan 8.210 nan 0.000 0.489 256 N N 2.709 121.295 118.700 -0.191 0.000 2.516 256 N HA 0.040 4.785 4.740 0.009 0.000 0.197 256 N C 0.611 175.817 175.510 -0.506 0.000 1.064 256 N CA 0.321 53.165 53.050 -0.343 0.000 0.866 256 N CB 0.472 38.863 38.487 -0.161 0.000 1.255 256 N HN 0.567 nan 8.380 nan 0.000 0.447 257 S N -0.317 115.222 115.700 -0.269 0.000 2.690 257 S HA 0.392 4.867 4.470 0.009 0.000 0.291 257 S C 1.520 176.017 174.600 -0.170 0.000 1.138 257 S CA -0.741 57.335 58.200 -0.206 0.000 1.013 257 S CB 1.853 64.995 63.200 -0.098 0.000 1.053 257 S HN -0.151 nan 8.310 nan 0.000 0.539 258 V N 1.337 121.175 119.914 -0.127 0.000 2.392 258 V HA -0.167 3.958 4.120 0.009 0.000 0.249 258 V C 2.888 178.909 176.094 -0.123 0.000 1.059 258 V CA 2.312 64.523 62.300 -0.149 0.000 1.051 258 V CB -1.032 30.681 31.823 -0.184 0.000 0.658 258 V HN 0.934 nan 8.190 nan 0.000 0.455 259 R N -0.131 120.379 120.500 0.017 0.000 2.073 259 R HA -0.178 4.167 4.340 0.009 0.000 0.234 259 R C 2.124 178.408 176.300 -0.026 0.000 1.134 259 R CA 1.937 58.063 56.100 0.043 0.000 0.952 259 R CB -0.354 29.975 30.300 0.048 0.000 0.850 259 R HN 0.503 nan 8.270 nan 0.000 0.433 260 D N 0.695 121.076 120.400 -0.031 0.000 2.116 260 D HA -0.213 4.433 4.640 0.009 0.000 0.193 260 D C 1.814 178.125 176.300 0.018 0.000 0.998 260 D CA 1.155 55.159 54.000 0.007 0.000 0.836 260 D CB -0.284 40.493 40.800 -0.038 0.000 0.951 260 D HN 0.181 nan 8.370 nan 0.000 0.449 261 L N 0.952 122.132 121.223 -0.071 0.000 2.083 261 L HA -0.164 4.181 4.340 0.009 0.000 0.209 261 L C 2.071 178.911 176.870 -0.051 0.000 1.083 261 L CA 1.654 56.448 54.840 -0.077 0.000 0.752 261 L CB -0.606 41.373 42.059 -0.134 0.000 0.899 261 L HN 0.010 nan 8.230 nan 0.000 0.433 262 Q N -0.900 118.791 119.800 -0.181 0.000 2.084 262 Q HA -0.151 4.195 4.340 0.009 0.000 0.202 262 Q C 1.763 177.785 176.000 0.037 0.000 0.978 262 Q CA 2.182 57.770 55.803 -0.358 0.000 0.844 262 Q CB -0.243 28.057 28.738 -0.731 0.000 0.898 262 Q HN 0.739 nan 8.270 nan 0.000 0.426 263 T N -2.277 112.315 114.554 0.064 0.000 3.107 263 T HA 0.085 4.440 4.350 0.009 0.000 0.249 263 T C 0.302 175.082 174.700 0.132 0.000 1.096 263 T CA -0.330 61.840 62.100 0.116 0.000 1.012 263 T CB -0.127 68.785 68.868 0.073 0.000 0.977 263 T HN 0.018 nan 8.240 nan 0.000 0.527 264 F N 2.722 122.681 119.950 0.016 0.000 2.406 264 F HA 0.486 5.018 4.527 0.009 0.000 0.327 264 F C 0.843 176.659 175.800 0.028 0.000 1.153 264 F CA -0.806 57.201 58.000 0.012 0.000 1.218 264 F CB 1.030 40.027 39.000 -0.005 0.000 1.215 264 F HN 0.030 nan 8.300 nan 0.000 0.570 265 S N 4.758 120.215 115.700 -0.405 0.000 2.498 265 S HA 0.163 4.638 4.470 0.009 0.000 0.281 265 S C -1.646 172.988 174.600 0.056 0.000 1.265 265 S CA -1.157 56.938 58.200 -0.175 0.000 1.071 265 S CB 0.712 63.749 63.200 -0.272 0.000 0.894 265 S HN 0.453 nan 8.310 nan 0.000 0.491 266 P HA -0.108 nan 4.420 nan 0.000 0.216 266 P C 1.301 178.644 177.300 0.072 0.000 1.150 266 P CA 1.070 64.222 63.100 0.087 0.000 0.837 266 P CB 0.139 31.877 31.700 0.062 0.000 0.786 267 K N -0.239 120.184 120.400 0.038 0.000 1.991 267 K HA -0.103 4.223 4.320 0.009 0.000 0.212 267 K C 2.151 178.783 176.600 0.054 0.000 1.049 267 K CA 1.416 57.721 56.287 0.031 0.000 0.932 267 K CB -1.126 31.378 32.500 0.005 0.000 0.717 267 K HN 0.257 nan 8.250 nan 0.000 0.441 268 I N 0.847 121.458 120.570 0.069 0.000 2.315 268 I HA -0.236 3.940 4.170 0.009 0.000 0.248 268 I C 2.432 178.644 176.117 0.158 0.000 1.117 268 I CA 0.432 61.794 61.300 0.104 0.000 1.404 268 I CB -0.252 37.812 38.000 0.107 0.000 1.071 268 I HN -0.008 nan 8.210 nan 0.000 0.419 269 L N 0.998 122.357 121.223 0.227 0.000 2.042 269 L HA -0.232 4.113 4.340 0.009 0.000 0.210 269 L C 2.437 179.358 176.870 0.084 0.000 1.076 269 L CA 1.915 56.852 54.840 0.161 0.000 0.749 269 L CB -0.576 41.598 42.059 0.192 0.000 0.893 269 L HN 0.204 nan 8.230 nan 0.000 0.432 270 E N -0.270 119.976 120.200 0.078 0.000 2.077 270 E HA -0.186 4.170 4.350 0.009 0.000 0.193 270 E C 1.244 177.865 176.600 0.036 0.000 0.989 270 E CA 1.469 57.897 56.400 0.047 0.000 0.800 270 E CB -0.048 29.676 29.700 0.039 0.000 0.746 270 E HN 0.425 nan 8.360 nan 0.000 0.452 271 K N 1.038 121.462 120.400 0.041 0.000 3.165 271 K HA 0.139 4.465 4.320 0.009 0.000 0.259 271 K C 0.444 177.062 176.600 0.031 0.000 1.282 271 K CA 0.514 56.820 56.287 0.031 0.000 1.259 271 K CB 0.138 32.655 32.500 0.027 0.000 1.546 271 K HN 0.222 nan 8.250 nan 0.000 0.384 272 E N -1.111 119.105 120.200 0.026 0.000 2.349 272 E HA 0.212 4.567 4.350 0.009 0.000 0.230 272 E C 0.856 177.457 176.600 0.002 0.000 1.073 272 E CA 0.128 56.538 56.400 0.017 0.000 1.635 272 E CB 0.274 29.992 29.700 0.030 0.000 3.361 272 E HN 0.279 nan 8.360 nan 0.000 1.066 273 L N 0.384 121.608 121.223 0.002 0.000 2.731 273 L HA 0.581 4.926 4.340 0.009 0.000 0.240 273 L C 0.691 177.560 176.870 -0.002 0.000 1.120 273 L CA 0.165 55.000 54.840 -0.008 0.000 0.913 273 L CB 1.189 43.239 42.059 -0.015 0.000 1.213 273 L HN 0.322 nan 8.230 nan 0.000 0.515 274 G N 0.406 109.209 108.800 0.006 0.000 2.555 274 G HA2 -0.206 3.760 3.960 0.009 0.000 0.686 274 G HA3 -0.206 3.760 3.960 0.009 0.000 0.686 274 G C 0.025 174.932 174.900 0.011 0.000 1.275 274 G CA -0.189 44.915 45.100 0.007 0.000 0.871 274 G HN -0.007 nan 8.290 nan 0.000 0.603 275 I N 0.166 120.742 120.570 0.011 0.000 2.439 275 I HA -0.003 4.173 4.170 0.009 0.000 0.251 275 I C 2.569 178.693 176.117 0.011 0.000 1.139 275 I CA 2.426 63.734 61.300 0.013 0.000 1.438 275 I CB -0.015 37.991 38.000 0.011 0.000 1.085 275 I HN 0.711 nan 8.210 nan 0.000 0.427 276 S N -0.272 115.432 115.700 0.007 0.000 2.325 276 S HA -0.122 4.354 4.470 0.009 0.000 0.214 276 S C 2.018 176.620 174.600 0.004 0.000 1.031 276 S CA 1.552 59.755 58.200 0.005 0.000 0.972 276 S CB -0.458 62.743 63.200 0.002 0.000 0.908 276 S HN 0.293 nan 8.310 nan 0.000 0.453 277 V N 2.548 122.463 119.914 0.002 0.000 2.392 277 V HA -0.167 3.958 4.120 0.009 0.000 0.249 277 V C 2.895 178.991 176.094 0.003 0.000 1.059 277 V CA 1.931 64.230 62.300 -0.002 0.000 1.051 277 V CB -1.385 30.434 31.823 -0.007 0.000 0.658 277 V HN 0.637 nan 8.190 nan 0.000 0.455 278 A N -1.070 121.756 122.820 0.010 0.000 1.898 278 A HA -0.257 4.068 4.320 0.009 0.000 0.216 278 A C 2.231 179.834 177.584 0.033 0.000 1.181 278 A CA 1.868 53.918 52.037 0.021 0.000 0.620 278 A CB -0.436 18.584 19.000 0.033 0.000 0.819 278 A HN 0.569 nan 8.150 nan 0.000 0.442 279 Q N -1.028 118.789 119.800 0.029 0.000 2.389 279 Q HA -0.007 4.338 4.340 0.009 0.000 0.204 279 Q C 2.159 178.179 176.000 0.034 0.000 0.944 279 Q CA 0.692 56.517 55.803 0.036 0.000 0.908 279 Q CB 0.019 28.772 28.738 0.024 0.000 1.002 279 Q HN 0.678 nan 8.270 nan 0.000 0.493 280 R N 0.600 121.114 120.500 0.022 0.000 2.080 280 R HA -0.037 4.308 4.340 0.009 0.000 0.222 280 R C 2.270 178.582 176.300 0.021 0.000 1.107 280 R CA 1.165 57.275 56.100 0.016 0.000 0.980 280 R CB -0.195 30.107 30.300 0.003 0.000 0.879 280 R HN 0.439 nan 8.270 nan 0.000 0.439 281 I N -1.509 119.071 120.570 0.015 0.000 2.617 281 I HA -0.073 4.103 4.170 0.009 0.000 0.256 281 I C 2.249 178.377 176.117 0.019 0.000 1.167 281 I CA 1.028 62.331 61.300 0.004 0.000 1.469 281 I CB -0.332 37.659 38.000 -0.014 0.000 1.098 281 I HN 0.204 nan 8.210 nan 0.000 0.436 282 Q N 1.455 121.288 119.800 0.054 0.000 2.123 282 Q HA -0.140 4.205 4.340 0.009 0.000 0.199 282 Q C 2.096 178.223 176.000 0.213 0.000 0.966 282 Q CA 1.072 56.943 55.803 0.112 0.000 0.845 282 Q CB 0.149 28.977 28.738 0.151 0.000 0.907 282 Q HN 0.320 nan 8.270 nan 0.000 0.439 283 K N 0.584 121.081 120.400 0.162 0.000 2.032 283 K HA -0.147 4.178 4.320 0.009 0.000 0.209 283 K C 2.048 178.741 176.600 0.155 0.000 1.048 283 K CA 1.099 57.490 56.287 0.174 0.000 0.927 283 K CB -0.544 32.000 32.500 0.074 0.000 0.712 283 K HN 0.329 nan 8.250 nan 0.000 0.441 284 L N 1.394 122.657 121.223 0.067 0.000 2.127 284 L HA -0.181 4.165 4.340 0.009 0.000 0.211 284 L C 2.476 179.336 176.870 -0.016 0.000 1.089 284 L CA 1.558 56.409 54.840 0.017 0.000 0.757 284 L CB -0.687 41.365 42.059 -0.012 0.000 0.899 284 L HN 0.238 nan 8.230 nan 0.000 0.434 285 S N -0.554 115.119 115.700 -0.046 0.000 2.474 285 S HA -0.119 4.356 4.470 0.009 0.000 0.235 285 S C 1.560 175.951 174.600 -0.347 0.000 0.997 285 S CA 0.763 58.835 58.200 -0.214 0.000 0.949 285 S CB -0.513 62.519 63.200 -0.280 0.000 0.766 285 S HN 0.371 nan 8.310 nan 0.000 0.517 286 F N 1.669 121.580 119.950 -0.066 0.000 2.765 286 F HA 0.391 4.923 4.527 0.009 0.000 0.302 286 F C 2.035 177.794 175.800 -0.069 0.000 1.111 286 F CA 0.252 58.215 58.000 -0.062 0.000 1.359 286 F CB 0.038 39.022 39.000 -0.027 0.000 1.097 286 F HN 0.409 nan 8.300 nan 0.000 0.577 287 G N 0.524 109.357 108.800 0.055 0.000 2.176 287 G HA2 -0.284 3.681 3.960 0.009 0.000 0.253 287 G HA3 -0.284 3.681 3.960 0.009 0.000 0.253 287 G C 0.053 174.975 174.900 0.037 0.000 0.979 287 G CA -0.230 44.885 45.100 0.024 0.000 0.641 287 G HN 0.379 nan 8.290 nan 0.000 0.530 288 E N 0.488 120.728 120.200 0.066 0.000 2.175 288 E HA 0.554 4.910 4.350 0.009 0.000 0.278 288 E C -0.890 175.720 176.600 0.018 0.000 0.969 288 E CA -0.458 55.965 56.400 0.040 0.000 0.796 288 E CB 1.439 31.165 29.700 0.044 0.000 1.104 288 E HN 0.207 nan 8.360 nan 0.000 0.395 289 D N 2.380 122.777 120.400 -0.005 0.000 2.300 289 D HA 0.017 4.663 4.640 0.009 0.000 0.218 289 D C -0.458 175.822 176.300 -0.034 0.000 1.326 289 D CA -0.497 53.488 54.000 -0.025 0.000 0.942 289 D CB 0.241 41.016 40.800 -0.041 0.000 1.495 289 D HN 0.384 nan 8.370 nan 0.000 0.545 290 N N 1.401 120.081 118.700 -0.032 0.000 2.412 290 N HA -0.017 4.729 4.740 0.009 0.000 0.184 290 N C -0.020 175.461 175.510 -0.048 0.000 1.101 290 N CA 0.034 53.063 53.050 -0.034 0.000 0.881 290 N CB -0.040 38.433 38.487 -0.024 0.000 0.969 290 N HN 0.253 nan 8.380 nan 0.000 0.459 291 S N 1.055 116.716 115.700 -0.064 0.000 2.552 291 S HA 0.187 4.663 4.470 0.009 0.000 0.289 291 S C -2.173 172.373 174.600 -0.091 0.000 1.304 291 S CA -1.108 57.046 58.200 -0.077 0.000 1.063 291 S CB 0.271 63.413 63.200 -0.096 0.000 0.848 291 S HN 0.253 nan 8.310 nan 0.000 0.499 292 P HA 0.247 nan 4.420 nan 0.000 0.276 292 P C -0.613 176.633 177.300 -0.090 0.000 1.244 292 P CA -0.716 62.346 63.100 -0.063 0.000 0.801 292 P CB 0.616 32.294 31.700 -0.036 0.000 1.006 293 V N 3.520 123.390 119.914 -0.074 0.000 2.470 293 V HA 0.059 4.184 4.120 0.009 0.000 0.276 293 V C 0.776 176.858 176.094 -0.020 0.000 1.040 293 V CA 0.090 62.351 62.300 -0.065 0.000 1.008 293 V CB -0.096 31.723 31.823 -0.006 0.000 0.990 293 V HN 0.363 nan 8.190 nan 0.000 0.477 294 I N 5.133 125.695 120.570 -0.014 0.000 2.392 294 I HA 0.301 4.477 4.170 0.009 0.000 0.295 294 I C 0.206 176.341 176.117 0.031 0.000 0.985 294 I CA -0.968 60.336 61.300 0.006 0.000 1.221 294 I CB 1.717 39.717 38.000 0.001 0.000 1.366 294 I HN 0.480 nan 8.210 nan 0.000 0.467 295 L N 5.549 126.792 121.223 0.034 0.000 2.678 295 L HA 0.004 4.349 4.340 0.009 0.000 0.276 295 L C 1.297 178.196 176.870 0.049 0.000 1.142 295 L CA 0.292 55.159 54.840 0.044 0.000 0.961 295 L CB 0.516 42.597 42.059 0.038 0.000 1.291 295 L HN 0.717 nan 8.230 nan 0.000 0.476 296 S N 3.497 119.234 115.700 0.063 0.000 2.383 296 S HA -0.009 4.467 4.470 0.009 0.000 0.227 296 S C 1.313 175.956 174.600 0.073 0.000 1.026 296 S CA 0.654 58.896 58.200 0.070 0.000 0.981 296 S CB -0.246 63.006 63.200 0.086 0.000 0.818 296 S HN 1.101 nan 8.310 nan 0.000 0.472 297 G N 2.145 110.993 108.800 0.080 0.000 2.614 297 G HA2 -0.273 3.692 3.960 0.009 0.000 0.303 297 G HA3 -0.273 3.692 3.960 0.009 0.000 0.303 297 G C -2.583 172.364 174.900 0.077 0.000 1.270 297 G CA 0.013 45.156 45.100 0.071 0.000 0.988 297 G HN 0.436 nan 8.290 nan 0.000 0.551 298 P HA 0.458 nan 4.420 nan 0.000 0.276 298 P C -2.326 174.957 177.300 -0.029 0.000 1.252 298 P CA -1.192 61.892 63.100 -0.028 0.000 0.802 298 P CB 0.048 31.735 31.700 -0.022 0.000 1.035 299 P HA 0.114 nan 4.420 nan 0.000 0.271 299 P C 0.549 177.757 177.300 -0.152 0.000 1.233 299 P CA 0.091 63.089 63.100 -0.169 0.000 0.789 299 P CB 0.358 31.745 31.700 -0.522 0.000 0.951 300 Q N -0.664 119.071 119.800 -0.108 0.000 2.352 300 Q HA 0.148 4.494 4.340 0.009 0.000 0.212 300 Q C 0.304 176.279 176.000 -0.041 0.000 0.888 300 Q CA 0.532 56.309 55.803 -0.042 0.000 0.934 300 Q CB 0.209 28.945 28.738 -0.004 0.000 1.093 300 Q HN 0.614 nan 8.270 nan 0.000 0.523 301 S N -0.880 114.731 115.700 -0.149 0.000 2.625 301 S HA 0.762 5.237 4.470 0.009 0.000 0.271 301 S C -1.045 173.386 174.600 -0.281 0.000 1.161 301 S CA -0.833 57.328 58.200 -0.065 0.000 0.820 301 S CB 1.222 64.442 63.200 0.032 0.000 1.137 301 S HN 0.030 nan 8.310 nan 0.000 0.470 302 F N 1.387 121.434 119.950 0.160 0.000 2.617 302 F HA 0.666 5.199 4.527 0.009 0.000 0.325 302 F C 0.153 176.072 175.800 0.198 0.000 1.179 302 F CA -0.174 57.928 58.000 0.168 0.000 0.965 302 F CB 2.363 41.453 39.000 0.150 0.000 1.232 302 F HN 0.923 nan 8.300 nan 0.000 0.461 303 S N 2.342 118.218 115.700 0.294 0.000 2.595 303 S HA 0.861 5.337 4.470 0.009 0.000 0.281 303 S C -1.252 173.458 174.600 0.183 0.000 1.117 303 S CA -0.839 57.493 58.200 0.220 0.000 0.873 303 S CB 2.797 66.076 63.200 0.133 0.000 1.108 303 S HN 0.570 nan 8.310 nan 0.000 0.477 304 E N 0.459 120.740 120.200 0.136 0.000 2.410 304 E HA 0.611 4.967 4.350 0.009 0.000 0.269 304 E C -1.198 175.424 176.600 0.037 0.000 0.937 304 E CA -0.874 55.580 56.400 0.090 0.000 0.793 304 E CB 2.234 31.986 29.700 0.087 0.000 1.314 304 E HN 0.778 nan 8.360 nan 0.000 0.447 305 E N 0.224 120.428 120.200 0.006 0.000 2.393 305 E HA 0.378 4.733 4.350 0.009 0.000 0.273 305 E C -1.970 174.574 176.600 -0.093 0.000 0.918 305 E CA -0.558 55.813 56.400 -0.047 0.000 0.773 305 E CB 2.095 31.771 29.700 -0.039 0.000 1.275 305 E HN 0.312 nan 8.360 nan 0.000 0.451 306 D N 0.415 120.695 120.400 -0.201 0.000 2.990 306 D HA 0.314 4.959 4.640 0.009 0.000 0.227 306 D C -1.718 174.180 176.300 -0.670 0.000 1.249 306 D CA -0.175 53.630 54.000 -0.324 0.000 0.891 306 D CB 2.122 42.765 40.800 -0.262 0.000 1.647 306 D HN 0.212 nan 8.370 nan 0.000 0.530 307 S N 1.860 117.265 115.700 -0.493 0.000 2.565 307 S HA 0.877 5.352 4.470 0.009 0.000 0.290 307 S C -1.397 173.033 174.600 -0.283 0.000 1.150 307 S CA -0.462 57.489 58.200 -0.414 0.000 1.058 307 S CB 0.328 63.441 63.200 -0.144 0.000 1.032 307 S HN 0.355 nan 8.310 nan 0.000 0.510 308 F N 1.304 121.276 119.950 0.037 0.000 3.255 308 F HA 0.350 4.883 4.527 0.009 0.000 0.319 308 F C -1.302 174.528 175.800 0.050 0.000 0.980 308 F CA -1.521 56.502 58.000 0.039 0.000 1.387 308 F CB -0.630 38.384 39.000 0.023 0.000 1.655 308 F HN 0.205 nan 8.300 nan 0.000 0.819 309 K N 4.431 125.019 120.400 0.313 0.000 2.267 309 K HA 0.510 4.836 4.320 0.009 0.000 0.282 309 K C 0.279 176.979 176.600 0.167 0.000 1.078 309 K CA -0.227 56.192 56.287 0.221 0.000 0.903 309 K CB 1.405 34.001 32.500 0.160 0.000 1.111 309 K HN 0.895 nan 8.250 nan 0.000 0.475 310 K N -0.177 120.311 120.400 0.145 0.000 3.565 310 K HA -0.126 4.199 4.320 0.009 0.000 0.250 310 K C 0.480 177.091 176.600 0.019 0.000 1.126 310 K CA 0.681 57.014 56.287 0.077 0.000 0.997 310 K CB -1.870 30.663 32.500 0.055 0.000 1.331 310 K HN 0.560 nan 8.250 nan 0.000 0.561 311 C N 1.824 121.102 119.300 -0.036 0.000 2.626 311 C HA 0.126 4.591 4.460 0.009 0.000 0.266 311 C C 1.428 176.172 174.990 -0.410 0.000 1.317 311 C CA 0.399 59.256 59.018 -0.268 0.000 1.716 311 C CB -0.338 27.127 27.740 -0.459 0.000 1.819 311 C HN 0.491 nan 8.230 nan 0.000 0.578 312 S N 0.945 116.489 115.700 -0.261 0.000 3.158 312 S HA 0.170 4.645 4.470 0.009 0.000 0.215 312 S C 1.433 176.020 174.600 -0.021 0.000 1.359 312 S CA 0.378 58.469 58.200 -0.181 0.000 0.974 312 S CB 0.066 63.303 63.200 0.061 0.000 1.336 312 S HN 0.594 nan 8.310 nan 0.000 0.488 313 S N 3.374 119.047 115.700 -0.045 0.000 2.390 313 S HA -0.192 4.283 4.470 0.009 0.000 0.234 313 S C 0.538 175.157 174.600 0.032 0.000 1.063 313 S CA 1.979 60.176 58.200 -0.004 0.000 1.108 313 S CB -0.468 62.723 63.200 -0.014 0.000 0.975 313 S HN 0.868 nan 8.310 nan 0.000 0.442 314 E N -1.823 118.426 120.200 0.082 0.000 2.256 314 E HA 0.290 4.646 4.350 0.009 0.000 0.186 314 E C -0.115 176.627 176.600 0.237 0.000 1.188 314 E CA 0.354 56.854 56.400 0.167 0.000 0.435 314 E CB -0.347 29.362 29.700 0.014 0.000 0.754 314 E HN 0.854 nan 8.360 nan 0.000 0.465 315 V N -1.897 118.237 119.914 0.367 0.000 5.470 315 V HA -0.096 4.030 4.120 0.009 0.000 0.129 315 V C 1.525 177.705 176.094 0.143 0.000 1.327 315 V CA 1.495 63.984 62.300 0.316 0.000 0.992 315 V CB -1.271 30.640 31.823 0.147 0.000 0.746 315 V HN 0.179 nan 8.190 nan 0.000 0.708 316 E N 1.024 121.267 120.200 0.072 0.000 2.095 316 E HA 0.049 4.405 4.350 0.009 0.000 0.212 316 E C 1.763 178.360 176.600 -0.005 0.000 1.044 316 E CA 2.916 59.326 56.400 0.017 0.000 0.857 316 E CB -1.002 28.690 29.700 -0.013 0.000 0.764 316 E HN 2.733 nan 8.360 nan 0.000 0.462 317 A N 0.632 123.442 122.820 -0.017 0.000 2.805 317 A HA 0.483 4.809 4.320 0.009 0.000 0.301 317 A C 1.131 178.637 177.584 -0.131 0.000 1.557 317 A CA 0.788 52.773 52.037 -0.086 0.000 1.254 317 A CB -0.234 18.655 19.000 -0.184 0.000 1.114 317 A HN 0.544 nan 8.150 nan 0.000 0.553 318 K N 1.210 121.542 120.400 -0.113 0.000 2.567 318 K HA 0.079 4.404 4.320 0.009 0.000 0.199 318 K C 1.158 177.705 176.600 -0.088 0.000 1.412 318 K CA 0.426 56.621 56.287 -0.154 0.000 1.020 318 K CB -0.124 32.353 32.500 -0.038 0.000 1.487 318 K HN 0.358 nan 8.250 nan 0.000 0.531 319 N N 1.367 120.040 118.700 -0.045 0.000 2.137 319 N HA -0.156 4.589 4.740 0.009 0.000 0.190 319 N C 1.140 176.644 175.510 -0.010 0.000 1.017 319 N CA 1.600 54.636 53.050 -0.023 0.000 0.859 319 N CB 0.087 38.564 38.487 -0.016 0.000 1.002 319 N HN 0.158 nan 8.380 nan 0.000 0.428 320 K N 0.587 120.984 120.400 -0.005 0.000 2.077 320 K HA -0.161 4.165 4.320 0.009 0.000 0.213 320 K C 1.974 178.578 176.600 0.007 0.000 1.051 320 K CA 1.179 57.493 56.287 0.046 0.000 0.929 320 K CB -0.837 31.739 32.500 0.127 0.000 0.715 320 K HN 0.408 nan 8.250 nan 0.000 0.451 321 I N 1.284 121.817 120.570 -0.061 0.000 2.353 321 I HA -0.209 3.966 4.170 0.009 0.000 0.248 321 I C 2.104 178.204 176.117 -0.028 0.000 1.119 321 I CA 1.050 62.302 61.300 -0.080 0.000 1.417 321 I CB -0.276 37.615 38.000 -0.181 0.000 1.078 321 I HN 0.274 nan 8.210 nan 0.000 0.421 322 E N 0.678 120.867 120.200 -0.019 0.000 2.150 322 E HA -0.190 4.165 4.350 0.009 0.000 0.193 322 E C 1.907 178.517 176.600 0.017 0.000 0.985 322 E CA 0.797 57.200 56.400 0.005 0.000 0.814 322 E CB -0.094 29.607 29.700 0.003 0.000 0.752 322 E HN 0.519 nan 8.360 nan 0.000 0.466 323 E N 1.122 121.332 120.200 0.016 0.000 2.051 323 E HA -0.154 4.201 4.350 0.009 0.000 0.192 323 E C 2.386 179.005 176.600 0.032 0.000 0.991 323 E CA 0.728 57.141 56.400 0.023 0.000 0.799 323 E CB -0.185 29.532 29.700 0.028 0.000 0.748 323 E HN 0.273 nan 8.360 nan 0.000 0.449 324 L N 0.512 121.756 121.223 0.035 0.000 2.013 324 L HA -0.252 4.093 4.340 0.009 0.000 0.212 324 L C 2.597 179.519 176.870 0.087 0.000 1.073 324 L CA 0.850 55.721 54.840 0.051 0.000 0.753 324 L CB -0.520 41.559 42.059 0.033 0.000 0.890 324 L HN 0.130 nan 8.230 nan 0.000 0.432 325 L N -0.246 121.030 121.223 0.088 0.000 2.079 325 L HA -0.192 4.153 4.340 0.009 0.000 0.210 325 L C 2.674 179.596 176.870 0.087 0.000 1.081 325 L CA 2.002 56.922 54.840 0.133 0.000 0.752 325 L CB -1.063 41.062 42.059 0.109 0.000 0.896 325 L HN 0.210 nan 8.230 nan 0.000 0.433 326 A N -1.689 121.160 122.820 0.047 0.000 1.854 326 A HA -0.159 4.166 4.320 0.009 0.000 0.214 326 A C 2.454 180.041 177.584 0.006 0.000 1.192 326 A CA 1.780 53.828 52.037 0.019 0.000 0.611 326 A CB -0.864 18.143 19.000 0.011 0.000 0.832 326 A HN 0.387 nan 8.150 nan 0.000 0.442 327 S N 0.233 115.942 115.700 0.016 0.000 2.359 327 S HA -0.205 4.271 4.470 0.009 0.000 0.222 327 S C 1.884 176.484 174.600 0.000 0.000 1.038 327 S CA 1.718 59.923 58.200 0.010 0.000 1.051 327 S CB -0.711 62.508 63.200 0.031 0.000 0.944 327 S HN 0.467 nan 8.310 nan 0.000 0.433 328 L N 0.572 121.825 121.223 0.049 0.000 1.997 328 L HA -0.214 4.132 4.340 0.009 0.000 0.216 328 L C 2.371 179.131 176.870 -0.183 0.000 1.074 328 L CA 1.100 55.962 54.840 0.037 0.000 0.763 328 L CB -0.702 41.525 42.059 0.281 0.000 0.890 328 L HN 0.252 nan 8.230 nan 0.000 0.434 329 L N -0.154 120.965 121.223 -0.174 0.000 2.043 329 L HA -0.282 4.064 4.340 0.009 0.000 0.212 329 L C 2.398 179.128 176.870 -0.234 0.000 1.075 329 L CA 1.703 56.382 54.840 -0.269 0.000 0.752 329 L CB -1.112 40.865 42.059 -0.137 0.000 0.891 329 L HN 0.346 nan 8.230 nan 0.000 0.432 330 N N -0.425 118.186 118.700 -0.148 0.000 2.149 330 N HA -0.189 4.556 4.740 0.009 0.000 0.188 330 N C 1.982 177.395 175.510 -0.161 0.000 1.019 330 N CA 1.219 54.193 53.050 -0.126 0.000 0.857 330 N CB 0.127 38.568 38.487 -0.076 0.000 0.997 330 N HN 0.373 nan 8.380 nan 0.000 0.426 331 R N 0.085 120.471 120.500 -0.191 0.000 2.052 331 R HA 0.018 4.364 4.340 0.009 0.000 0.226 331 R C 2.294 178.305 176.300 -0.481 0.000 1.145 331 R CA 0.652 56.615 56.100 -0.228 0.000 0.952 331 R CB -0.818 29.413 30.300 -0.116 0.000 0.847 331 R HN 0.028 nan 8.270 nan 0.000 0.431 332 V N 1.569 121.047 119.914 -0.726 0.000 2.252 332 V HA -0.385 3.741 4.120 0.009 0.000 0.249 332 V C 2.692 178.450 176.094 -0.560 0.000 1.056 332 V CA 1.932 63.651 62.300 -0.967 0.000 1.022 332 V CB -0.516 30.787 31.823 -0.866 0.000 0.641 332 V HN 0.541 nan 8.190 nan 0.000 0.445 333 C N -0.294 118.766 119.300 -0.400 0.000 2.323 333 C HA -0.333 4.132 4.460 0.009 0.000 0.276 333 C C 2.904 177.773 174.990 -0.201 0.000 1.151 333 C CA 2.209 61.076 59.018 -0.251 0.000 1.789 333 C CB -1.294 26.327 27.740 -0.198 0.000 1.921 333 C HN 0.643 nan 8.230 nan 0.000 0.417 334 Q N -0.109 119.582 119.800 -0.182 0.000 2.197 334 Q HA -0.287 4.059 4.340 0.009 0.000 0.211 334 Q C 1.667 177.600 176.000 -0.110 0.000 0.993 334 Q CA 2.611 58.338 55.803 -0.126 0.000 0.883 334 Q CB -0.730 27.941 28.738 -0.111 0.000 0.916 334 Q HN 0.886 nan 8.270 nan 0.000 0.418 335 D N -1.475 118.840 120.400 -0.142 0.000 2.092 335 D HA -0.149 4.496 4.640 0.009 0.000 0.193 335 D C 1.341 177.602 176.300 -0.063 0.000 0.994 335 D CA 2.653 56.607 54.000 -0.077 0.000 0.828 335 D CB -0.046 40.745 40.800 -0.016 0.000 0.963 335 D HN 0.355 nan 8.370 nan 0.000 0.450 336 G N -1.014 107.738 108.800 -0.081 0.000 2.083 336 G HA2 -0.203 3.762 3.960 0.009 0.000 0.199 336 G HA3 -0.203 3.762 3.960 0.009 0.000 0.199 336 G C -0.481 174.387 174.900 -0.052 0.000 2.367 336 G CA -0.201 44.865 45.100 -0.056 0.000 1.555 336 G HN 0.419 nan 8.290 nan 0.000 0.490 337 R N 1.736 122.217 120.500 -0.032 0.000 2.442 337 R HA 0.362 4.708 4.340 0.009 0.000 0.274 337 R C 0.453 176.728 176.300 -0.042 0.000 0.944 337 R CA 1.616 57.703 56.100 -0.023 0.000 1.097 337 R CB -0.117 30.189 30.300 0.010 0.000 0.847 337 R HN 0.903 nan 8.270 nan 0.000 0.430 338 K N 4.003 124.392 120.400 -0.018 0.000 2.259 338 K HA 0.479 4.804 4.320 0.009 0.000 0.249 338 K C -2.616 174.018 176.600 0.057 0.000 0.942 338 K CA -2.021 54.269 56.287 0.005 0.000 0.816 338 K CB 1.011 33.551 32.500 0.067 0.000 1.155 338 K HN 0.518 nan 8.250 nan 0.000 0.428 339 P HA 0.324 nan 4.420 nan 0.000 0.282 339 P C -0.568 176.952 177.300 0.366 0.000 1.249 339 P CA 0.038 63.271 63.100 0.223 0.000 0.806 339 P CB 0.677 32.578 31.700 0.334 0.000 0.984 340 H N -0.521 118.625 119.070 0.127 0.000 2.755 340 H HA 0.211 4.773 4.556 0.009 0.000 0.273 340 H C -0.097 175.290 175.328 0.097 0.000 1.055 340 H CA -0.046 56.060 56.048 0.098 0.000 1.191 340 H CB 0.977 30.780 29.762 0.069 0.000 1.536 340 H HN 0.380 nan 8.280 nan 0.000 0.529 341 T N 0.970 115.661 114.554 0.229 0.000 2.903 341 T HA 0.387 4.742 4.350 0.009 0.000 0.299 341 T C -1.065 173.688 174.700 0.089 0.000 1.093 341 T CA -0.532 61.647 62.100 0.132 0.000 1.002 341 T CB 3.040 71.972 68.868 0.106 0.000 1.127 341 T HN -0.109 nan 8.240 nan 0.000 0.488 342 V N 1.851 121.754 119.914 -0.019 0.000 2.876 342 V HA 0.848 4.973 4.120 0.009 0.000 0.312 342 V C -1.006 175.007 176.094 -0.134 0.000 1.085 342 V CA -0.775 61.406 62.300 -0.199 0.000 0.945 342 V CB 2.103 33.754 31.823 -0.286 0.000 1.017 342 V HN 0.830 nan 8.190 nan 0.000 0.428 343 R N 4.052 124.446 120.500 -0.177 0.000 2.740 343 R HA 0.753 5.099 4.340 0.009 0.000 0.273 343 R C -2.411 173.837 176.300 -0.086 0.000 0.998 343 R CA -0.654 55.393 56.100 -0.087 0.000 0.900 343 R CB 2.140 32.414 30.300 -0.043 0.000 1.223 343 R HN 0.643 nan 8.270 nan 0.000 0.466 344 L N 3.759 124.964 121.223 -0.030 0.000 2.408 344 L HA 0.616 4.961 4.340 0.009 0.000 0.268 344 L C -0.905 175.980 176.870 0.025 0.000 0.986 344 L CA -0.408 54.429 54.840 -0.005 0.000 0.820 344 L CB 2.307 44.386 42.059 0.033 0.000 1.303 344 L HN 0.530 nan 8.230 nan 0.000 0.411 345 I N 3.835 124.421 120.570 0.027 0.000 2.828 345 I HA 0.650 4.825 4.170 0.009 0.000 0.302 345 I C -0.904 175.246 176.117 0.054 0.000 1.101 345 I CA -0.785 60.536 61.300 0.035 0.000 1.031 345 I CB 2.385 40.394 38.000 0.015 0.000 1.231 345 I HN 0.516 nan 8.210 nan 0.000 0.427 346 I N 1.856 122.465 120.570 0.064 0.000 3.006 346 I HA 0.700 4.876 4.170 0.009 0.000 0.306 346 I C -1.225 174.932 176.117 0.067 0.000 1.250 346 I CA -0.703 60.650 61.300 0.089 0.000 0.996 346 I CB 2.327 40.418 38.000 0.152 0.000 1.261 346 I HN 0.630 nan 8.210 nan 0.000 0.442 347 R N 2.776 123.321 120.500 0.075 0.000 2.922 347 R HA 0.776 5.122 4.340 0.009 0.000 0.256 347 R C -1.652 174.702 176.300 0.090 0.000 1.138 347 R CA -0.740 55.401 56.100 0.069 0.000 0.995 347 R CB 2.118 32.445 30.300 0.044 0.000 1.226 347 R HN 1.015 nan 8.270 nan 0.000 0.481 348 R N -1.425 119.118 120.500 0.071 0.000 2.781 348 R HA 0.581 4.927 4.340 0.009 0.000 0.269 348 R C -1.202 175.130 176.300 0.054 0.000 1.025 348 R CA -0.500 55.642 56.100 0.070 0.000 0.914 348 R CB 1.025 31.359 30.300 0.057 0.000 1.236 348 R HN 0.644 nan 8.270 nan 0.000 0.465 349 Y N -0.646 119.683 120.300 0.048 0.000 2.331 349 Y HA 0.755 5.311 4.550 0.009 0.000 0.326 349 Y C -0.176 175.742 175.900 0.029 0.000 1.020 349 Y CA -0.160 57.964 58.100 0.041 0.000 1.136 349 Y CB 1.159 39.649 38.460 0.050 0.000 1.157 349 Y HN 0.996 nan 8.280 nan 0.000 0.444 350 S N 1.106 116.819 115.700 0.022 0.000 4.163 350 S HA 0.809 5.284 4.470 0.009 0.000 0.164 350 S C 1.190 175.796 174.600 0.011 0.000 0.896 350 S CA 0.705 58.914 58.200 0.016 0.000 1.125 350 S CB -0.443 62.765 63.200 0.013 0.000 1.698 350 S HN 2.093 nan 8.310 nan 0.000 0.817 351 S N 0.315 116.021 115.700 0.010 0.000 2.758 351 S HA 0.667 5.142 4.470 0.009 0.000 0.292 351 S C 0.293 174.898 174.600 0.009 0.000 1.131 351 S CA 0.346 58.550 58.200 0.007 0.000 0.997 351 S CB -0.197 63.007 63.200 0.006 0.000 1.111 351 S HN 1.237 nan 8.310 nan 0.000 0.552 352 E N 0.323 120.526 120.200 0.006 0.000 1.855 352 E HA 0.446 4.801 4.350 0.009 0.000 0.259 352 E C 0.319 176.927 176.600 0.014 0.000 1.229 352 E CA -0.010 56.395 56.400 0.007 0.000 1.042 352 E CB -1.934 27.767 29.700 0.002 0.000 1.079 352 E HN 0.990 nan 8.360 nan 0.000 0.434 353 K N 0.932 121.342 120.400 0.017 0.000 2.095 353 K HA 0.416 4.742 4.320 0.009 0.000 0.258 353 K C 1.283 177.898 176.600 0.024 0.000 1.120 353 K CA 0.675 56.975 56.287 0.021 0.000 1.026 353 K CB -1.664 30.849 32.500 0.021 0.000 1.256 353 K HN 1.128 nan 8.250 nan 0.000 0.360 354 H N -0.886 118.202 119.070 0.031 0.000 2.466 354 H HA 0.089 4.651 4.556 0.009 0.000 0.297 354 H C 0.937 176.291 175.328 0.043 0.000 1.113 354 H CA 2.446 58.517 56.048 0.038 0.000 1.273 354 H CB -0.675 29.131 29.762 0.073 0.000 1.371 354 H HN 1.367 nan 8.280 nan 0.000 0.528 355 Y N -2.042 118.284 120.300 0.043 0.000 2.421 355 Y HA 0.605 5.161 4.550 0.009 0.000 0.339 355 Y C 0.676 176.593 175.900 0.028 0.000 0.996 355 Y CA -1.214 56.907 58.100 0.036 0.000 1.046 355 Y CB 1.265 39.752 38.460 0.045 0.000 1.226 355 Y HN 0.984 nan 8.280 nan 0.000 0.445 356 G N 2.648 111.462 108.800 0.025 0.000 4.314 356 G HA2 0.457 4.423 3.960 0.009 0.000 0.249 356 G HA3 0.457 4.423 3.960 0.009 0.000 0.249 356 G C -0.805 174.111 174.900 0.026 0.000 3.443 356 G CA -0.706 44.409 45.100 0.025 0.000 0.602 356 G HN 0.951 nan 8.290 nan 0.000 0.241 357 R N 0.200 120.715 120.500 0.024 0.000 2.732 357 R HA 0.839 5.184 4.340 0.009 0.000 0.278 357 R C -0.780 175.536 176.300 0.028 0.000 0.976 357 R CA -0.902 55.214 56.100 0.027 0.000 0.963 357 R CB 2.119 32.431 30.300 0.021 0.000 1.150 357 R HN 0.232 nan 8.270 nan 0.000 0.478 358 E N 0.586 120.806 120.200 0.034 0.000 2.266 358 E HA 0.411 4.766 4.350 0.009 0.000 0.268 358 E C -1.289 175.333 176.600 0.037 0.000 0.879 358 E CA -0.782 55.638 56.400 0.033 0.000 0.762 358 E CB 2.506 32.227 29.700 0.036 0.000 1.199 358 E HN 0.725 nan 8.360 nan 0.000 0.422 359 S N 2.040 117.759 115.700 0.031 0.000 2.546 359 S HA 0.685 5.161 4.470 0.009 0.000 0.274 359 S C -0.929 173.688 174.600 0.028 0.000 1.121 359 S CA -1.234 56.984 58.200 0.031 0.000 0.887 359 S CB 1.735 64.948 63.200 0.022 0.000 1.094 359 S HN 0.254 nan 8.310 nan 0.000 0.474 360 R N 1.339 121.857 120.500 0.030 0.000 2.534 360 R HA 0.544 4.890 4.340 0.009 0.000 0.301 360 R C -0.837 175.471 176.300 0.013 0.000 0.961 360 R CA -0.504 55.611 56.100 0.025 0.000 0.871 360 R CB 1.500 31.820 30.300 0.034 0.000 1.170 360 R HN 0.873 nan 8.270 nan 0.000 0.446 361 Q N 1.590 121.397 119.800 0.011 0.000 2.309 361 Q HA 0.668 5.013 4.340 0.009 0.000 0.264 361 Q C -1.038 174.967 176.000 0.009 0.000 1.008 361 Q CA -0.616 55.191 55.803 0.006 0.000 0.853 361 Q CB 1.888 30.634 28.738 0.012 0.000 1.314 361 Q HN 0.851 nan 8.270 nan 0.000 0.448 362 C N 1.788 121.092 119.300 0.006 0.000 3.082 362 C HA 0.694 5.159 4.460 0.009 0.000 0.324 362 C C -2.865 172.138 174.990 0.021 0.000 1.210 362 C CA -1.877 57.150 59.018 0.013 0.000 1.366 362 C CB 1.175 28.922 27.740 0.012 0.000 1.756 362 C HN 0.638 nan 8.230 nan 0.000 0.485 363 P HA 0.229 nan 4.420 nan 0.000 0.269 363 P C -0.525 176.795 177.300 0.034 0.000 1.211 363 P CA 0.221 63.344 63.100 0.039 0.000 0.781 363 P CB 0.337 32.053 31.700 0.026 0.000 0.877 364 I N 3.293 123.892 120.570 0.047 0.000 2.304 364 I HA 0.205 4.380 4.170 0.009 0.000 0.291 364 I C -1.900 174.216 176.117 -0.002 0.000 1.018 364 I CA -2.322 59.006 61.300 0.046 0.000 1.260 364 I CB 0.979 39.039 38.000 0.100 0.000 1.390 364 I HN 0.187 nan 8.210 nan 0.000 0.475 365 P HA -0.011 nan 4.420 nan 0.000 0.266 365 P C 0.741 178.015 177.300 -0.044 0.000 1.193 365 P CA -0.032 63.055 63.100 -0.021 0.000 0.770 365 P CB 0.572 32.269 31.700 -0.005 0.000 0.836 366 S N 0.128 115.788 115.700 -0.067 0.000 2.423 366 S HA -0.233 4.242 4.470 0.009 0.000 0.231 366 S C 1.989 176.559 174.600 -0.049 0.000 1.014 366 S CA 1.498 59.645 58.200 -0.090 0.000 0.965 366 S CB -1.707 61.438 63.200 -0.092 0.000 0.785 366 S HN 0.694 nan 8.310 nan 0.000 0.495 367 H N 0.861 119.914 119.070 -0.028 0.000 2.423 367 H HA 0.235 4.797 4.556 0.009 0.000 0.297 367 H C 2.564 177.886 175.328 -0.009 0.000 1.075 367 H CA 1.723 57.762 56.048 -0.015 0.000 1.342 367 H CB -0.850 28.907 29.762 -0.009 0.000 1.395 367 H HN 0.576 nan 8.280 nan 0.000 0.530 368 V N -0.570 119.341 119.914 -0.005 0.000 2.719 368 V HA -0.018 4.108 4.120 0.009 0.000 0.252 368 V C 2.307 178.405 176.094 0.007 0.000 1.065 368 V CA 1.517 63.821 62.300 0.007 0.000 1.086 368 V CB -0.629 31.208 31.823 0.023 0.000 0.700 368 V HN 0.692 nan 8.190 nan 0.000 0.467 369 I N 0.392 120.960 120.570 -0.003 0.000 2.127 369 I HA -0.201 3.975 4.170 0.009 0.000 0.241 369 I C 2.014 178.131 176.117 0.000 0.000 1.075 369 I CA 1.363 62.666 61.300 0.004 0.000 1.334 369 I CB -0.365 37.623 38.000 -0.020 0.000 1.040 369 I HN 0.470 nan 8.210 nan 0.000 0.405 380 M N 1.562 121.170 119.600 0.014 0.000 2.086 380 M HA -0.148 4.338 4.480 0.009 0.000 0.261 380 M C 2.396 178.715 176.300 0.031 0.000 1.067 380 M CA 2.738 58.054 55.300 0.026 0.000 1.116 380 M CB -0.323 32.287 32.600 0.018 0.000 1.348 380 M HN 0.874 nan 8.290 nan 0.000 0.407 381 T N -1.658 112.908 114.554 0.021 0.000 2.849 381 T HA -0.051 4.304 4.350 0.009 0.000 0.270 381 T C -1.007 173.709 174.700 0.026 0.000 1.066 381 T CA 0.885 62.997 62.100 0.020 0.000 1.130 381 T CB -1.716 67.160 68.868 0.013 0.000 0.864 381 T HN 0.321 nan 8.240 nan 0.000 0.481 382 P HA 0.180 nan 4.420 nan 0.000 0.222 382 P C 1.689 179.014 177.300 0.041 0.000 1.157 382 P CA 0.470 63.589 63.100 0.032 0.000 0.816 382 P CB -0.084 31.634 31.700 0.030 0.000 0.813 383 M N 0.135 119.769 119.600 0.057 0.000 2.086 383 M HA -0.097 4.389 4.480 0.009 0.000 0.261 383 M C 2.227 178.561 176.300 0.058 0.000 1.067 383 M CA 1.221 56.571 55.300 0.082 0.000 1.116 383 M CB -1.804 30.873 32.600 0.129 0.000 1.348 383 M HN -0.219 nan 8.290 nan 0.000 0.407 384 V N 0.545 120.488 119.914 0.048 0.000 2.250 384 V HA -0.336 3.790 4.120 0.009 0.000 0.253 384 V C 2.136 178.248 176.094 0.029 0.000 1.065 384 V CA 2.356 64.672 62.300 0.027 0.000 1.039 384 V CB -0.988 30.850 31.823 0.025 0.000 0.647 384 V HN 0.338 nan 8.190 nan 0.000 0.446 385 D N -0.170 120.250 120.400 0.034 0.000 2.087 385 D HA -0.172 4.473 4.640 0.009 0.000 0.192 385 D C 2.223 178.548 176.300 0.041 0.000 0.993 385 D CA 2.187 56.210 54.000 0.038 0.000 0.828 385 D CB -0.480 40.339 40.800 0.033 0.000 0.968 385 D HN 0.395 nan 8.370 nan 0.000 0.448 386 I N 1.029 121.619 120.570 0.034 0.000 2.087 386 I HA -0.255 3.921 4.170 0.009 0.000 0.240 386 I C 2.707 178.845 176.117 0.035 0.000 1.054 386 I CA 1.646 62.964 61.300 0.029 0.000 1.311 386 I CB -1.485 36.528 38.000 0.021 0.000 1.024 386 I HN 0.154 nan 8.210 nan 0.000 0.402 387 L N -0.655 120.581 121.223 0.022 0.000 2.089 387 L HA -0.301 4.045 4.340 0.009 0.000 0.213 387 L C 2.917 179.837 176.870 0.084 0.000 1.079 387 L CA 1.829 56.682 54.840 0.022 0.000 0.758 387 L CB -0.897 41.153 42.059 -0.015 0.000 0.891 387 L HN 0.530 nan 8.230 nan 0.000 0.433 388 M N 0.310 119.970 119.600 0.099 0.000 2.080 388 M HA -0.211 4.274 4.480 0.009 0.000 0.260 388 M C 2.696 179.122 176.300 0.210 0.000 1.068 388 M CA 2.515 57.943 55.300 0.212 0.000 1.109 388 M CB -1.585 31.105 32.600 0.149 0.000 1.342 388 M HN 0.274 nan 8.290 nan 0.000 0.405 389 K N 0.174 120.643 120.400 0.115 0.000 2.076 389 K HA 0.070 4.396 4.320 0.009 0.000 0.204 389 K C 2.150 178.795 176.600 0.075 0.000 1.051 389 K CA 1.090 57.420 56.287 0.073 0.000 0.949 389 K CB -1.402 31.125 32.500 0.044 0.000 0.726 389 K HN 0.401 nan 8.250 nan 0.000 0.443 390 L N -0.662 120.612 121.223 0.086 0.000 2.081 390 L HA -0.096 4.250 4.340 0.009 0.000 0.212 390 L C 2.502 179.459 176.870 0.144 0.000 1.080 390 L CA 1.784 56.675 54.840 0.086 0.000 0.754 390 L CB -0.344 41.754 42.059 0.066 0.000 0.893 390 L HN 0.533 nan 8.230 nan 0.000 0.433 391 F N 0.062 120.014 119.950 0.004 0.000 2.250 391 F HA -0.272 4.260 4.527 0.009 0.000 0.301 391 F C 2.391 178.198 175.800 0.011 0.000 1.077 391 F CA 1.092 59.099 58.000 0.012 0.000 1.348 391 F CB 0.114 39.124 39.000 0.017 0.000 1.040 391 F HN -0.051 nan 8.300 nan 0.000 0.509 392 R N -0.360 120.104 120.500 -0.059 0.000 2.223 392 R HA -0.005 4.341 4.340 0.009 0.000 0.198 392 R C 1.614 177.858 176.300 -0.092 0.000 0.984 392 R CA 0.461 56.477 56.100 -0.141 0.000 1.018 392 R CB -0.421 29.836 30.300 -0.071 0.000 0.945 392 R HN 0.204 nan 8.270 nan 0.000 0.479 393 N N 0.121 118.798 118.700 -0.038 0.000 2.515 393 N HA -0.024 4.721 4.740 0.009 0.000 0.191 393 N C -0.240 175.247 175.510 -0.038 0.000 1.182 393 N CA 0.381 53.414 53.050 -0.027 0.000 0.879 393 N CB 0.336 38.821 38.487 -0.004 0.000 0.984 393 N HN 0.110 nan 8.380 nan 0.000 0.453 405 L N 1.951 123.306 121.223 0.220 0.000 2.388 405 L HA 0.954 5.300 4.340 0.009 0.000 0.264 405 L C -0.806 176.002 176.870 -0.104 0.000 0.998 405 L CA -1.299 53.438 54.840 -0.171 0.000 0.817 405 L CB 1.512 43.413 42.059 -0.263 0.000 1.338 405 L HN 0.561 nan 8.230 nan 0.000 0.414 406 L N 2.324 123.375 121.223 -0.287 0.000 2.346 406 L HA 0.928 5.274 4.340 0.009 0.000 0.274 406 L C 0.182 176.984 176.870 -0.113 0.000 1.007 406 L CA -0.713 54.073 54.840 -0.091 0.000 0.818 406 L CB 1.948 44.031 42.059 0.040 0.000 1.284 406 L HN 1.022 nan 8.230 nan 0.000 0.424 407 S N 1.385 117.055 115.700 -0.050 0.000 2.537 407 S HA 0.699 5.175 4.470 0.009 0.000 0.270 407 S C -1.198 173.385 174.600 -0.028 0.000 1.142 407 S CA -0.726 57.452 58.200 -0.037 0.000 0.870 407 S CB 2.081 65.265 63.200 -0.027 0.000 1.112 407 S HN 0.173 nan 8.310 nan 0.000 0.466 408 V N 1.207 121.108 119.914 -0.022 0.000 2.483 408 V HA 0.687 4.812 4.120 0.009 0.000 0.295 408 V C -0.177 175.905 176.094 -0.021 0.000 1.035 408 V CA -0.677 61.590 62.300 -0.055 0.000 0.896 408 V CB 1.209 32.990 31.823 -0.069 0.000 0.986 408 V HN 1.162 nan 8.190 nan 0.000 0.447 409 C N 6.169 125.416 119.300 -0.088 0.000 2.364 409 C HA 0.703 5.169 4.460 0.009 0.000 0.324 409 C C -0.660 174.250 174.990 -0.132 0.000 1.234 409 C CA -0.771 58.241 59.018 -0.010 0.000 1.417 409 C CB -0.231 27.521 27.740 0.019 0.000 2.101 409 C HN 0.714 nan 8.230 nan 0.000 0.466 410 F N 5.767 125.803 119.950 0.143 0.000 2.410 410 F HA 0.598 5.130 4.527 0.009 0.000 0.349 410 F C 1.109 177.022 175.800 0.188 0.000 1.117 410 F CA -0.055 58.038 58.000 0.155 0.000 1.104 410 F CB 0.861 39.955 39.000 0.156 0.000 1.122 410 F HN 0.919 nan 8.300 nan 0.000 0.483 411 C N 1.516 120.980 119.300 0.274 0.000 3.308 411 C HA 0.561 5.026 4.460 0.009 0.000 0.360 411 C C 0.371 175.467 174.990 0.177 0.000 1.695 411 C CA -1.212 57.928 59.018 0.204 0.000 1.366 411 C CB 1.570 29.382 27.740 0.120 0.000 2.121 411 C HN 0.962 nan 8.230 nan 0.000 0.442 412 N N 0.440 119.211 118.700 0.117 0.000 2.708 412 N HA -0.136 4.610 4.740 0.009 0.000 0.255 412 N C -0.578 174.957 175.510 0.041 0.000 1.046 412 N CA 0.186 53.284 53.050 0.080 0.000 0.715 412 N CB -0.327 38.219 38.487 0.099 0.000 0.895 412 N HN 0.665 nan 8.380 nan 0.000 0.545 413 L N 0.737 121.992 121.223 0.053 0.000 2.467 413 L HA 0.264 4.609 4.340 0.009 0.000 0.270 413 L C 1.063 177.874 176.870 -0.098 0.000 1.205 413 L CA 1.036 55.886 54.840 0.016 0.000 0.828 413 L CB 0.581 42.707 42.059 0.111 0.000 1.101 413 L HN 0.242 nan 8.230 nan 0.000 0.479 414 K N 0.000 120.298 120.400 -0.170 0.000 2.780 414 K HA 0.000 4.325 4.320 0.009 0.000 0.191 414 K CA 0.000 56.182 56.287 -0.175 0.000 0.838 414 K CB 0.000 32.287 32.500 -0.356 0.000 1.064 414 K HN 0.000 nan 8.250 nan 0.000 0.543