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 1xpb_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDNSGKI LXESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGXERGSRG IIAALGPXDG KPSRIVVIYT TGSQATMDER DATA SEQUENCE NRQIAEIGAS LIKHW 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 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.284 175.328 -0.074 0.000 0.993 26 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 26 H CB 0.000 29.716 29.762 -0.077 0.000 1.292 27 P HA -0.086 nan 4.420 nan 0.000 0.220 27 P C 1.139 178.402 177.300 -0.062 0.000 1.148 27 P CA 0.885 63.886 63.100 -0.164 0.000 0.803 27 P CB 0.430 32.010 31.700 -0.199 0.000 0.782 28 E N -0.718 119.500 120.200 0.031 0.000 2.204 28 E HA -0.105 4.279 4.350 0.056 0.000 0.195 28 E C 1.758 178.334 176.600 -0.040 0.000 0.990 28 E CA 1.288 57.666 56.400 -0.035 0.000 0.821 28 E CB -1.100 28.445 29.700 -0.257 0.000 0.750 28 E HN 0.301 nan 8.360 nan 0.000 0.477 29 T N 1.383 115.926 114.554 -0.019 0.000 2.867 29 T HA -0.096 4.287 4.350 0.056 0.000 0.268 29 T C 1.774 176.348 174.700 -0.210 0.000 1.057 29 T CA 0.455 62.508 62.100 -0.077 0.000 1.136 29 T CB -0.044 68.806 68.868 -0.030 0.000 0.874 29 T HN 0.004 nan 8.240 nan 0.000 0.466 30 L N 0.974 122.111 121.223 -0.144 0.000 2.141 30 L HA 0.026 4.399 4.340 0.056 0.000 0.209 30 L C 2.557 179.321 176.870 -0.176 0.000 1.094 30 L CA 0.975 55.716 54.840 -0.165 0.000 0.763 30 L CB -1.090 40.973 42.059 0.007 0.000 0.908 30 L HN 0.125 nan 8.230 nan 0.000 0.437 31 V N -0.261 119.592 119.914 -0.101 0.000 2.287 31 V HA -0.330 3.823 4.120 0.056 0.000 0.248 31 V C 2.640 178.656 176.094 -0.130 0.000 1.053 31 V CA 1.957 64.208 62.300 -0.081 0.000 1.027 31 V CB -0.530 31.270 31.823 -0.039 0.000 0.646 31 V HN 0.391 nan 8.190 nan 0.000 0.447 32 K N 0.177 120.489 120.400 -0.147 0.000 2.097 32 K HA -0.093 4.261 4.320 0.056 0.000 0.205 32 K C 1.807 178.258 176.600 -0.249 0.000 1.050 32 K CA 1.484 57.675 56.287 -0.159 0.000 0.938 32 K CB -0.623 31.801 32.500 -0.126 0.000 0.718 32 K HN 0.301 nan 8.250 nan 0.000 0.442 33 V N 1.522 121.195 119.914 -0.402 0.000 2.343 33 V HA -0.203 3.951 4.120 0.056 0.000 0.247 33 V C 2.519 178.277 176.094 -0.560 0.000 1.051 33 V CA 1.852 63.816 62.300 -0.560 0.000 1.036 33 V CB -0.518 30.783 31.823 -0.870 0.000 0.654 33 V HN 0.382 nan 8.190 nan 0.000 0.451 34 K N 0.378 120.470 120.400 -0.513 0.000 2.057 34 K HA -0.252 4.101 4.320 0.056 0.000 0.207 34 K C 1.925 178.453 176.600 -0.119 0.000 1.049 34 K CA 2.187 58.322 56.287 -0.253 0.000 0.931 34 K CB -0.461 32.000 32.500 -0.065 0.000 0.714 34 K HN 0.537 nan 8.250 nan 0.000 0.440 35 D N 0.038 120.367 120.400 -0.118 0.000 2.144 35 D HA -0.094 4.579 4.640 0.056 0.000 0.199 35 D C 1.637 177.897 176.300 -0.066 0.000 0.984 35 D CA 1.437 55.396 54.000 -0.069 0.000 0.834 35 D CB 0.032 40.794 40.800 -0.064 0.000 0.955 35 D HN 0.283 nan 8.370 nan 0.000 0.465 36 A N 0.391 123.150 122.820 -0.102 0.000 1.930 36 A HA -0.158 4.195 4.320 0.056 0.000 0.217 36 A C 2.112 179.674 177.584 -0.036 0.000 1.175 36 A CA 1.360 53.352 52.037 -0.074 0.000 0.627 36 A CB -0.550 18.388 19.000 -0.103 0.000 0.815 36 A HN 0.287 nan 8.150 nan 0.000 0.443 37 E N -0.040 120.138 120.200 -0.036 0.000 2.085 37 E HA -0.206 4.177 4.350 0.056 0.000 0.194 37 E C 1.408 178.032 176.600 0.041 0.000 0.994 37 E CA 1.331 57.754 56.400 0.039 0.000 0.801 37 E CB -0.238 29.523 29.700 0.101 0.000 0.743 37 E HN 0.557 nan 8.360 nan 0.000 0.453 38 D N 0.727 121.140 120.400 0.021 0.000 2.097 38 D HA -0.146 4.528 4.640 0.056 0.000 0.195 38 D C 2.026 178.334 176.300 0.014 0.000 0.989 38 D CA 1.068 55.081 54.000 0.021 0.000 0.827 38 D CB -0.260 40.547 40.800 0.011 0.000 0.966 38 D HN 0.226 nan 8.370 nan 0.000 0.456 39 Q N -0.244 119.558 119.800 0.002 0.000 2.167 39 Q HA 0.015 4.388 4.340 0.056 0.000 0.202 39 Q C 2.204 178.210 176.000 0.010 0.000 0.970 39 Q CA 0.609 56.413 55.803 0.002 0.000 0.855 39 Q CB 0.133 28.866 28.738 -0.008 0.000 0.911 39 Q HN 0.333 nan 8.270 nan 0.000 0.438 40 L N -0.802 120.431 121.223 0.016 0.000 2.529 40 L HA 0.194 4.567 4.340 0.056 0.000 0.223 40 L C 1.003 177.895 176.870 0.037 0.000 1.113 40 L CA 0.218 55.074 54.840 0.026 0.000 0.861 40 L CB -0.111 41.968 42.059 0.033 0.000 1.012 40 L HN 0.275 nan 8.230 nan 0.000 0.461 41 G N 1.251 110.075 108.800 0.039 0.000 2.338 41 G HA2 -0.102 3.891 3.960 0.056 0.000 0.296 41 G HA3 -0.102 3.891 3.960 0.056 0.000 0.296 41 G C 0.053 174.989 174.900 0.060 0.000 1.040 41 G CA 0.393 45.520 45.100 0.045 0.000 1.004 41 G HN 0.617 nan 8.290 nan 0.000 0.509 42 A N -0.779 122.090 122.820 0.080 0.000 2.599 42 A HA 0.863 5.216 4.320 0.056 0.000 0.290 42 A C 0.106 177.784 177.584 0.157 0.000 1.101 42 A CA -0.737 51.365 52.037 0.108 0.000 0.674 42 A CB 0.964 20.032 19.000 0.113 0.000 1.277 42 A HN 0.547 nan 8.150 nan 0.000 0.419 43 R N -0.117 120.507 120.500 0.207 0.000 2.491 43 R HA 0.468 4.841 4.340 0.056 0.000 0.283 43 R C -1.044 175.504 176.300 0.413 0.000 1.072 43 R CA -0.021 56.269 56.100 0.318 0.000 1.048 43 R CB 0.770 31.258 30.300 0.314 0.000 0.983 43 R HN 0.385 nan 8.270 nan 0.000 0.450 44 V N 1.821 121.981 119.914 0.412 0.000 2.531 44 V HA 0.451 4.605 4.120 0.056 0.000 0.301 44 V C 0.286 176.580 176.094 0.334 0.000 1.034 44 V CA -0.814 61.628 62.300 0.237 0.000 0.865 44 V CB 2.074 33.945 31.823 0.080 0.000 0.995 44 V HN 0.957 nan 8.190 nan 0.000 0.424 45 G N 2.846 111.593 108.800 -0.089 0.000 2.379 45 G HA2 0.627 4.621 3.960 0.056 0.000 0.327 45 G HA3 0.627 4.621 3.960 0.056 0.000 0.327 45 G C -1.768 173.190 174.900 0.098 0.000 1.145 45 G CA -0.415 44.699 45.100 0.023 0.000 0.905 45 G HN 0.666 nan 8.290 nan 0.000 0.466 46 Y N 1.644 122.006 120.300 0.103 0.000 2.513 46 Y HA 0.717 5.300 4.550 0.055 0.000 0.340 46 Y C -1.346 174.603 175.900 0.082 0.000 1.055 46 Y CA -1.254 56.876 58.100 0.048 0.000 1.020 46 Y CB 2.057 40.541 38.460 0.040 0.000 1.301 46 Y HN 0.639 nan 8.280 nan 0.000 0.453 47 I N 4.372 124.547 120.570 -0.659 0.000 2.841 47 I HA 0.431 4.634 4.170 0.056 0.000 0.298 47 I C -1.893 173.836 176.117 -0.647 0.000 1.304 47 I CA -0.421 60.586 61.300 -0.488 0.000 1.019 47 I CB 2.160 40.065 38.000 -0.159 0.000 1.282 47 I HN 0.794 nan 8.210 nan 0.000 0.432 48 E N 6.859 126.821 120.200 -0.397 0.000 2.218 48 E HA 0.536 4.919 4.350 0.056 0.000 0.263 48 E C -2.044 174.471 176.600 -0.141 0.000 0.879 48 E CA -0.693 55.558 56.400 -0.249 0.000 0.762 48 E CB 2.016 31.627 29.700 -0.149 0.000 1.166 48 E HN 0.584 nan 8.360 nan 0.000 0.415 49 L N 4.086 125.241 121.223 -0.112 0.000 2.385 49 L HA 0.434 4.807 4.340 0.056 0.000 0.273 49 L C -0.287 176.539 176.870 -0.073 0.000 0.990 49 L CA -0.440 54.353 54.840 -0.079 0.000 0.821 49 L CB 1.695 43.719 42.059 -0.059 0.000 1.279 49 L HN 0.639 nan 8.230 nan 0.000 0.412 50 D N 2.264 122.619 120.400 -0.075 0.000 2.274 50 D HA -0.004 4.669 4.640 0.056 0.000 0.256 50 D C 1.332 177.607 176.300 -0.041 0.000 1.274 50 D CA 1.001 54.958 54.000 -0.071 0.000 0.998 50 D CB 0.436 41.193 40.800 -0.071 0.000 1.139 50 D HN 0.725 nan 8.370 nan 0.000 0.540 51 N N -1.148 117.537 118.700 -0.025 0.000 1.457 51 N HA -0.426 4.347 4.740 0.056 0.000 0.122 51 N C 1.136 176.630 175.510 -0.026 0.000 0.316 51 N CA 2.613 55.647 53.050 -0.026 0.000 1.240 51 N CB -1.007 37.464 38.487 -0.027 0.000 0.585 51 N HN 0.391 nan 8.380 nan 0.000 1.386 52 S N -1.530 114.152 115.700 -0.029 0.000 2.503 52 S HA 0.375 4.879 4.470 0.056 0.000 0.215 52 S C 1.497 176.079 174.600 -0.029 0.000 1.003 52 S CA 1.189 59.372 58.200 -0.029 0.000 0.910 52 S CB 0.630 63.812 63.200 -0.030 0.000 0.790 52 S HN 0.950 nan 8.310 nan 0.000 0.514 53 G N 1.687 110.468 108.800 -0.031 0.000 2.179 53 G HA2 -0.334 3.660 3.960 0.056 0.000 0.260 53 G HA3 -0.334 3.660 3.960 0.056 0.000 0.260 53 G C 0.007 174.886 174.900 -0.034 0.000 0.977 53 G CA 0.393 45.475 45.100 -0.031 0.000 0.641 53 G HN 0.797 nan 8.290 nan 0.000 0.533 54 K N 0.814 121.192 120.400 -0.037 0.000 2.451 54 K HA 0.389 4.742 4.320 0.056 0.000 0.280 54 K C 0.628 177.202 176.600 -0.043 0.000 1.020 54 K CA -0.442 55.823 56.287 -0.038 0.000 1.008 54 K CB 0.044 32.520 32.500 -0.040 0.000 0.917 54 K HN 0.276 nan 8.250 nan 0.000 0.478 55 I N 6.929 127.478 120.570 -0.036 0.000 2.379 55 I HA 0.039 4.243 4.170 0.056 0.000 0.290 55 I C 0.329 176.425 176.117 -0.035 0.000 1.063 55 I CA -0.325 60.954 61.300 -0.036 0.000 1.351 55 I CB 0.381 38.368 38.000 -0.023 0.000 1.410 55 I HN 0.500 nan 8.210 nan 0.000 0.505 59 S N 1.979 117.797 115.700 0.196 0.000 2.579 59 S HA 0.865 5.368 4.470 0.056 0.000 0.272 59 S C -1.508 173.311 174.600 0.365 0.000 1.141 59 S CA -0.842 57.490 58.200 0.220 0.000 0.843 59 S CB 1.202 64.463 63.200 0.102 0.000 1.122 59 S HN 0.494 nan 8.310 nan 0.000 0.468 60 F N 1.930 122.002 119.950 0.203 0.000 2.607 60 F HA 0.574 5.134 4.527 0.054 0.000 0.322 60 F C 0.199 176.107 175.800 0.179 0.000 1.176 60 F CA -0.425 57.678 58.000 0.172 0.000 0.977 60 F CB 1.492 40.599 39.000 0.179 0.000 1.242 60 F HN 0.919 nan 8.300 nan 0.000 0.465 61 R N 4.024 124.498 120.500 -0.043 0.000 3.333 61 R HA -0.150 4.223 4.340 0.056 0.000 0.256 61 R C -2.200 174.218 176.300 0.196 0.000 1.010 61 R CA 0.613 56.760 56.100 0.078 0.000 0.680 61 R CB -1.308 29.145 30.300 0.256 0.000 1.102 61 R HN 0.489 nan 8.270 nan 0.000 0.440 62 P HA -0.166 nan 4.420 nan 0.000 0.220 62 P C 0.160 177.538 177.300 0.129 0.000 1.148 62 P CA 1.354 64.532 63.100 0.130 0.000 0.803 62 P CB 0.252 31.997 31.700 0.076 0.000 0.782 63 E N -0.390 119.868 120.200 0.096 0.000 2.869 63 E HA 0.172 4.555 4.350 0.056 0.000 0.207 63 E C -0.126 176.503 176.600 0.048 0.000 0.986 63 E CA -0.189 56.252 56.400 0.067 0.000 1.131 63 E CB 0.410 30.128 29.700 0.030 0.000 1.098 63 E HN 0.415 nan 8.360 nan 0.000 0.459 64 E N 1.299 121.549 120.200 0.084 0.000 2.242 64 E HA 0.325 4.708 4.350 0.056 0.000 0.275 64 E C -0.159 176.392 176.600 -0.082 0.000 1.002 64 E CA -0.591 55.784 56.400 -0.041 0.000 0.841 64 E CB 1.616 31.256 29.700 -0.101 0.000 1.109 64 E HN -0.004 nan 8.360 nan 0.000 0.394 65 R N 1.669 122.045 120.500 -0.206 0.000 2.490 65 R HA 0.380 4.754 4.340 0.056 0.000 0.280 65 R C -0.725 175.291 176.300 -0.472 0.000 1.077 65 R CA 0.109 56.098 56.100 -0.184 0.000 1.065 65 R CB 0.502 30.721 30.300 -0.135 0.000 1.003 65 R HN 0.339 nan 8.270 nan 0.000 0.470 66 F N 2.168 122.026 119.950 -0.154 0.000 2.588 66 F HA 0.343 4.902 4.527 0.053 0.000 0.310 66 F C -1.940 173.685 175.800 -0.292 0.000 1.082 66 F CA -2.668 55.206 58.000 -0.211 0.000 0.929 66 F CB 1.994 40.809 39.000 -0.309 0.000 1.254 66 F HN 0.348 nan 8.300 nan 0.000 0.455 67 P HA 0.103 nan 4.420 nan 0.000 0.268 67 P C 0.262 177.500 177.300 -0.102 0.000 1.204 67 P CA 0.148 63.226 63.100 -0.037 0.000 0.768 67 P CB 0.812 32.529 31.700 0.028 0.000 0.842 68 M N 1.878 121.447 119.600 -0.052 0.000 2.200 68 M HA -0.094 4.419 4.480 0.056 0.000 0.265 68 M C 1.178 177.615 176.300 0.227 0.000 1.066 68 M CA 1.344 56.680 55.300 0.060 0.000 1.127 68 M CB -0.475 32.205 32.600 0.133 0.000 1.379 68 M HN 0.392 nan 8.290 nan 0.000 0.420 69 M N -1.478 118.233 119.600 0.185 0.000 7.319 69 M HA -0.351 4.162 4.480 0.056 0.000 0.104 69 M C 1.066 177.561 176.300 0.324 0.000 0.480 69 M CA 1.230 56.656 55.300 0.211 0.000 1.311 69 M CB -1.406 31.297 32.600 0.172 0.000 0.421 69 M HN 0.015 nan 8.290 nan 0.000 0.263 70 S N -0.081 115.756 115.700 0.228 0.000 2.537 70 S HA -0.086 4.417 4.470 0.056 0.000 0.240 70 S C 1.579 176.208 174.600 0.049 0.000 0.981 70 S CA 1.473 59.754 58.200 0.136 0.000 0.948 70 S CB -0.809 62.427 63.200 0.060 0.000 0.759 70 S HN 0.781 nan 8.310 nan 0.000 0.531 71 T N 0.119 114.765 114.554 0.154 0.000 3.007 71 T HA -0.092 4.291 4.350 0.056 0.000 0.270 71 T C 1.525 176.297 174.700 0.120 0.000 1.107 71 T CA 0.731 62.908 62.100 0.129 0.000 1.118 71 T CB -0.764 68.244 68.868 0.234 0.000 0.889 71 T HN 0.572 nan 8.240 nan 0.000 0.506 72 F N 1.955 121.956 119.950 0.085 0.000 2.365 72 F HA 0.272 4.845 4.527 0.076 0.000 0.300 72 F C 1.842 177.663 175.800 0.036 0.000 1.090 72 F CA 0.266 58.301 58.000 0.058 0.000 1.408 72 F CB -0.463 38.553 39.000 0.028 0.000 1.060 72 F HN 0.038 nan 8.300 nan 0.000 0.534 73 K N 0.731 120.619 120.400 -0.853 0.000 2.283 73 K HA -0.030 4.324 4.320 0.056 0.000 0.202 73 K C 2.020 178.422 176.600 -0.329 0.000 1.048 73 K CA 1.025 56.817 56.287 -0.824 0.000 0.948 73 K CB -0.252 31.867 32.500 -0.636 0.000 0.742 73 K HN 0.279 nan 8.250 nan 0.000 0.458 74 V N 1.153 120.976 119.914 -0.152 0.000 2.307 74 V HA -0.229 3.925 4.120 0.056 0.000 0.245 74 V C 1.997 178.109 176.094 0.029 0.000 1.045 74 V CA 1.417 63.707 62.300 -0.017 0.000 1.024 74 V CB -0.291 31.556 31.823 0.040 0.000 0.651 74 V HN 0.198 nan 8.190 nan 0.000 0.449 75 L N -0.758 120.499 121.223 0.056 0.000 2.046 75 L HA -0.150 4.223 4.340 0.056 0.000 0.208 75 L C 2.247 179.167 176.870 0.083 0.000 1.077 75 L CA 1.718 56.641 54.840 0.138 0.000 0.747 75 L CB -1.185 40.997 42.059 0.204 0.000 0.896 75 L HN 0.325 nan 8.230 nan 0.000 0.432 76 L N -0.862 120.373 121.223 0.021 0.000 1.989 76 L HA -0.245 4.129 4.340 0.056 0.000 0.211 76 L C 2.457 179.273 176.870 -0.090 0.000 1.071 76 L CA 1.874 56.696 54.840 -0.032 0.000 0.749 76 L CB -0.935 41.078 42.059 -0.075 0.000 0.890 76 L HN 0.288 nan 8.230 nan 0.000 0.431 77 c N 0.251 118.802 118.600 -0.081 0.000 2.448 77 c HA 0.056 4.660 4.570 0.056 0.000 0.280 77 c C 2.734 176.860 174.090 0.061 0.000 1.398 77 c CA 0.332 56.645 56.329 -0.026 0.000 1.774 77 c CB -1.936 40.544 42.510 -0.049 0.000 1.888 77 c HN 0.788 nan 8.230 nan 0.000 0.519 78 G N 0.687 109.518 108.800 0.052 0.000 2.418 78 G HA2 -0.061 3.933 3.960 0.056 0.000 0.217 78 G HA3 -0.061 3.933 3.960 0.056 0.000 0.217 78 G C 1.878 176.691 174.900 -0.146 0.000 1.158 78 G CA 0.995 46.139 45.100 0.072 0.000 0.771 78 G HN 0.580 nan 8.290 nan 0.000 0.545 79 A N 0.104 122.640 122.820 -0.474 0.000 1.902 79 A HA 0.089 4.442 4.320 0.056 0.000 0.217 79 A C 2.608 179.936 177.584 -0.427 0.000 1.181 79 A CA 1.788 53.230 52.037 -0.990 0.000 0.623 79 A CB -0.644 17.852 19.000 -0.839 0.000 0.818 79 A HN 0.250 nan 8.150 nan 0.000 0.443 80 V N 0.124 119.911 119.914 -0.211 0.000 2.295 80 V HA -0.265 3.889 4.120 0.056 0.000 0.246 80 V C 2.560 178.634 176.094 -0.033 0.000 1.049 80 V CA 2.006 64.251 62.300 -0.093 0.000 1.024 80 V CB -0.723 31.073 31.823 -0.045 0.000 0.648 80 V HN 0.573 nan 8.190 nan 0.000 0.447 81 L N 0.675 121.905 121.223 0.012 0.000 2.093 81 L HA -0.147 4.226 4.340 0.056 0.000 0.208 81 L C 2.724 179.610 176.870 0.026 0.000 1.085 81 L CA 1.749 56.619 54.840 0.050 0.000 0.755 81 L CB -0.647 41.464 42.059 0.087 0.000 0.904 81 L HN 0.580 nan 8.230 nan 0.000 0.435 82 S N -0.193 115.508 115.700 0.002 0.000 2.402 82 S HA -0.185 4.318 4.470 0.056 0.000 0.229 82 S C 2.028 176.647 174.600 0.033 0.000 1.021 82 S CA 0.681 58.915 58.200 0.058 0.000 0.974 82 S CB -0.317 62.981 63.200 0.163 0.000 0.800 82 S HN 0.382 nan 8.310 nan 0.000 0.484 83 R N 0.667 121.160 120.500 -0.012 0.000 2.075 83 R HA 0.043 4.416 4.340 0.056 0.000 0.232 83 R C 2.354 178.664 176.300 0.016 0.000 1.126 83 R CA 1.343 57.444 56.100 0.002 0.000 0.963 83 R CB -0.872 29.416 30.300 -0.019 0.000 0.858 83 R HN 0.332 nan 8.270 nan 0.000 0.435 84 V N 1.826 121.751 119.914 0.018 0.000 2.287 84 V HA -0.273 3.880 4.120 0.056 0.000 0.248 84 V C 1.579 177.688 176.094 0.025 0.000 1.053 84 V CA 2.058 64.373 62.300 0.025 0.000 1.027 84 V CB -0.472 31.372 31.823 0.035 0.000 0.646 84 V HN 0.269 nan 8.190 nan 0.000 0.447 85 D N 0.571 120.988 120.400 0.029 0.000 2.123 85 D HA -0.126 4.547 4.640 0.056 0.000 0.196 85 D C 1.992 178.310 176.300 0.030 0.000 0.992 85 D CA 1.693 55.710 54.000 0.029 0.000 0.833 85 D CB -0.346 40.478 40.800 0.039 0.000 0.954 85 D HN 0.479 nan 8.370 nan 0.000 0.455 86 A N -0.384 122.457 122.820 0.035 0.000 2.235 86 A HA 0.365 4.719 4.320 0.056 0.000 0.208 86 A C 1.779 179.380 177.584 0.027 0.000 1.172 86 A CA 1.106 53.164 52.037 0.034 0.000 0.786 86 A CB -0.486 18.540 19.000 0.043 0.000 0.804 86 A HN 0.268 nan 8.150 nan 0.000 0.479 87 G N -1.054 107.760 108.800 0.024 0.000 2.155 87 G HA2 -0.352 3.641 3.960 0.056 0.000 0.257 87 G HA3 -0.352 3.641 3.960 0.056 0.000 0.257 87 G C 0.646 175.559 174.900 0.021 0.000 0.983 87 G CA 0.762 45.874 45.100 0.021 0.000 0.676 87 G HN 0.635 nan 8.290 nan 0.000 0.528 88 Q N -0.785 119.028 119.800 0.022 0.000 2.408 88 Q HA 0.364 4.737 4.340 0.056 0.000 0.205 88 Q C 0.814 176.825 176.000 0.018 0.000 0.919 88 Q CA 1.088 56.904 55.803 0.021 0.000 0.932 88 Q CB 0.586 29.337 28.738 0.021 0.000 1.058 88 Q HN 0.555 nan 8.270 nan 0.000 0.517 89 E N -0.020 120.191 120.200 0.018 0.000 2.413 89 E HA 0.243 4.627 4.350 0.056 0.000 0.277 89 E C -1.667 174.946 176.600 0.021 0.000 0.958 89 E CA -0.542 55.869 56.400 0.017 0.000 0.779 89 E CB 1.424 31.131 29.700 0.011 0.000 1.278 89 E HN -0.142 nan 8.360 nan 0.000 0.456 90 Q N 2.718 122.532 119.800 0.023 0.000 2.347 90 Q HA 0.285 4.659 4.340 0.056 0.000 0.271 90 Q C 0.072 176.091 176.000 0.032 0.000 1.064 90 Q CA -0.722 55.097 55.803 0.026 0.000 0.800 90 Q CB 2.098 30.849 28.738 0.022 0.000 1.304 90 Q HN 0.585 nan 8.270 nan 0.000 0.438 91 L N 1.855 123.104 121.223 0.043 0.000 2.131 91 L HA -0.042 4.332 4.340 0.056 0.000 0.210 91 L C 1.849 178.746 176.870 0.045 0.000 1.092 91 L CA 2.084 56.961 54.840 0.062 0.000 0.759 91 L CB -0.502 41.605 42.059 0.081 0.000 0.903 91 L HN 0.889 nan 8.230 nan 0.000 0.435 92 G N -1.617 107.202 108.800 0.031 0.000 2.920 92 G HA2 -0.100 3.893 3.960 0.056 0.000 0.208 92 G HA3 -0.100 3.893 3.960 0.056 0.000 0.208 92 G C 0.969 175.876 174.900 0.010 0.000 1.159 92 G CA -0.375 44.738 45.100 0.021 0.000 0.784 92 G HN 0.238 nan 8.290 nan 0.000 0.535 93 R N 0.754 121.260 120.500 0.010 0.000 2.522 93 R HA 0.232 4.605 4.340 0.056 0.000 0.284 93 R C 0.138 176.424 176.300 -0.022 0.000 1.032 93 R CA -0.424 55.678 56.100 0.003 0.000 1.049 93 R CB 0.309 30.616 30.300 0.010 0.000 0.956 93 R HN 0.125 nan 8.270 nan 0.000 0.422 94 R N 4.958 125.430 120.500 -0.047 0.000 2.312 94 R HA 0.291 4.665 4.340 0.056 0.000 0.311 94 R C -0.681 175.499 176.300 -0.200 0.000 1.004 94 R CA -0.453 55.565 56.100 -0.138 0.000 0.902 94 R CB 0.751 30.944 30.300 -0.179 0.000 1.073 94 R HN 0.586 nan 8.270 nan 0.000 0.457 95 I N 4.757 125.221 120.570 -0.175 0.000 2.354 95 I HA 0.258 4.461 4.170 0.056 0.000 0.292 95 I C 0.049 176.095 176.117 -0.118 0.000 0.989 95 I CA -0.713 60.541 61.300 -0.076 0.000 1.188 95 I CB 1.230 39.246 38.000 0.027 0.000 1.342 95 I HN 0.525 nan 8.210 nan 0.000 0.457 96 H N 6.035 125.178 119.070 0.121 0.000 2.502 96 H HA 0.534 5.123 4.556 0.055 0.000 0.338 96 H C -1.053 174.353 175.328 0.130 0.000 1.155 96 H CA -0.181 55.887 56.048 0.033 0.000 1.237 96 H CB 1.976 31.725 29.762 -0.021 0.000 1.534 96 H HN 0.535 nan 8.280 nan 0.000 0.523 97 Y N -1.536 118.838 120.300 0.123 0.000 2.840 97 Y HA 0.523 5.107 4.550 0.058 0.000 0.324 97 Y C -0.628 175.307 175.900 0.060 0.000 1.378 97 Y CA -1.117 57.025 58.100 0.070 0.000 1.077 97 Y CB 0.766 39.252 38.460 0.043 0.000 1.361 97 Y HN 0.614 nan 8.280 nan 0.000 0.459 98 S N -1.092 114.704 115.700 0.160 0.000 2.794 98 S HA 0.287 4.790 4.470 0.056 0.000 0.299 98 S C 0.210 174.885 174.600 0.124 0.000 1.179 98 S CA -0.588 57.642 58.200 0.050 0.000 0.838 98 S CB 1.854 65.072 63.200 0.029 0.000 1.206 98 S HN 0.867 nan 8.310 nan 0.000 0.523 99 Q N 0.366 120.205 119.800 0.065 0.000 2.234 99 Q HA -0.123 4.250 4.340 0.056 0.000 0.206 99 Q C 1.411 177.449 176.000 0.064 0.000 0.980 99 Q CA 1.903 57.747 55.803 0.068 0.000 0.869 99 Q CB -0.584 28.174 28.738 0.033 0.000 0.912 99 Q HN 0.798 nan 8.270 nan 0.000 0.436 100 N N 0.175 118.907 118.700 0.053 0.000 2.364 100 N HA -0.133 4.640 4.740 0.056 0.000 0.183 100 N C 0.770 176.304 175.510 0.040 0.000 1.022 100 N CA 1.124 54.196 53.050 0.036 0.000 0.883 100 N CB 0.140 38.641 38.487 0.023 0.000 0.965 100 N HN 0.232 nan 8.380 nan 0.000 0.438 101 D N 0.125 120.571 120.400 0.077 0.000 2.333 101 D HA -0.004 4.669 4.640 0.056 0.000 0.208 101 D C 0.003 176.331 176.300 0.046 0.000 0.984 101 D CA 0.221 54.258 54.000 0.062 0.000 0.873 101 D CB 0.163 41.025 40.800 0.102 0.000 0.935 101 D HN 0.101 nan 8.370 nan 0.000 0.521 102 L N 2.213 123.475 121.223 0.065 0.000 2.477 102 L HA 0.041 4.414 4.340 0.056 0.000 0.272 102 L C 0.459 177.350 176.870 0.034 0.000 1.157 102 L CA -0.030 54.838 54.840 0.047 0.000 0.889 102 L CB 0.575 42.674 42.059 0.066 0.000 1.158 102 L HN -0.169 nan 8.230 nan 0.000 0.473 103 V N 1.509 121.442 119.914 0.032 0.000 3.177 103 V HA 0.632 4.786 4.120 0.056 0.000 0.319 103 V C 0.024 176.152 176.094 0.056 0.000 1.125 103 V CA -1.174 61.153 62.300 0.046 0.000 1.029 103 V CB 1.423 33.282 31.823 0.061 0.000 1.119 103 V HN 0.807 nan 8.190 nan 0.000 0.452 104 E N 0.538 120.784 120.200 0.076 0.000 2.481 104 E HA 0.003 4.386 4.350 0.056 0.000 0.263 104 E C -0.458 176.242 176.600 0.167 0.000 0.992 104 E CA -0.049 56.414 56.400 0.105 0.000 0.938 104 E CB -0.092 29.672 29.700 0.107 0.000 0.933 104 E HN 1.170 nan 8.360 nan 0.000 0.453 105 Y N 1.676 121.992 120.300 0.026 0.000 2.973 105 Y HA -0.248 4.332 4.550 0.051 0.000 0.153 105 Y C -1.146 174.765 175.900 0.017 0.000 1.748 105 Y CA 0.911 59.024 58.100 0.022 0.000 0.920 105 Y CB -1.358 37.117 38.460 0.025 0.000 1.478 105 Y HN 0.526 nan 8.280 nan 0.000 0.366 106 S N 5.003 120.532 115.700 -0.284 0.000 2.139 106 S HA 0.217 4.721 4.470 0.056 0.000 0.183 106 S C -1.221 173.227 174.600 -0.253 0.000 1.473 106 S CA -0.163 57.892 58.200 -0.241 0.000 1.263 106 S CB 0.951 64.096 63.200 -0.092 0.000 1.170 106 S HN 0.509 nan 8.310 nan 0.000 0.430 107 P HA -0.083 nan 4.420 nan 0.000 0.218 107 P C 1.222 178.459 177.300 -0.105 0.000 1.148 107 P CA 1.018 63.970 63.100 -0.246 0.000 0.822 107 P CB 0.119 31.636 31.700 -0.305 0.000 0.784 108 V N 0.269 120.132 119.914 -0.085 0.000 2.575 108 V HA -0.094 4.059 4.120 0.056 0.000 0.242 108 V C 2.792 178.975 176.094 0.148 0.000 1.045 108 V CA 2.252 64.577 62.300 0.042 0.000 1.065 108 V CB -1.930 29.891 31.823 -0.003 0.000 0.717 108 V HN 0.212 nan 8.190 nan 0.000 0.467 109 T N 0.339 114.923 114.554 0.049 0.000 2.915 109 T HA -0.196 4.188 4.350 0.056 0.000 0.269 109 T C 1.651 176.491 174.700 0.235 0.000 1.071 109 T CA 1.459 63.635 62.100 0.126 0.000 1.132 109 T CB -0.422 68.363 68.868 -0.138 0.000 0.878 109 T HN 0.782 nan 8.240 nan 0.000 0.479 110 E N 1.940 122.200 120.200 0.100 0.000 2.153 110 E HA -0.162 4.221 4.350 0.056 0.000 0.194 110 E C 1.830 178.447 176.600 0.030 0.000 0.988 110 E CA 0.884 57.328 56.400 0.073 0.000 0.811 110 E CB -0.376 29.331 29.700 0.011 0.000 0.746 110 E HN 0.449 nan 8.360 nan 0.000 0.466 111 K N -0.169 120.216 120.400 -0.025 0.000 2.487 111 K HA 0.031 4.385 4.320 0.056 0.000 0.192 111 K C 0.076 176.385 176.600 -0.485 0.000 1.027 111 K CA 0.458 56.608 56.287 -0.228 0.000 1.054 111 K CB 0.129 32.452 32.500 -0.294 0.000 0.824 111 K HN 0.317 nan 8.250 nan 0.000 0.510 112 H N -0.757 118.356 119.070 0.071 0.000 2.665 112 H HA 0.190 4.779 4.556 0.055 0.000 0.248 112 H C 0.962 176.260 175.328 -0.049 0.000 1.175 112 H CA -0.234 55.844 56.048 0.050 0.000 0.952 112 H CB 0.353 30.181 29.762 0.110 0.000 1.883 112 H HN -0.052 nan 8.280 nan 0.000 0.623 113 L N -0.253 120.950 121.223 -0.033 0.000 2.079 113 L HA -0.180 4.193 4.340 0.056 0.000 0.210 113 L C 1.838 178.587 176.870 -0.203 0.000 1.081 113 L CA 1.744 56.463 54.840 -0.203 0.000 0.752 113 L CB -0.255 41.755 42.059 -0.083 0.000 0.896 113 L HN 0.393 nan 8.230 nan 0.000 0.433 114 T N -1.533 112.964 114.554 -0.094 0.000 2.737 114 T HA -0.143 4.241 4.350 0.056 0.000 0.265 114 T C 1.244 175.930 174.700 -0.024 0.000 1.038 114 T CA 1.322 63.386 62.100 -0.060 0.000 1.144 114 T CB -0.087 68.760 68.868 -0.036 0.000 0.866 114 T HN 0.317 nan 8.240 nan 0.000 0.434 115 D N 0.168 120.575 120.400 0.012 0.000 2.407 115 D HA 0.333 5.007 4.640 0.056 0.000 0.208 115 D C 1.256 177.593 176.300 0.061 0.000 1.083 115 D CA 0.569 54.612 54.000 0.072 0.000 0.844 115 D CB 0.639 41.486 40.800 0.078 0.000 0.967 115 D HN 0.473 nan 8.370 nan 0.000 0.506 116 G N 1.155 109.932 108.800 -0.039 0.000 2.741 116 G HA2 -0.215 3.778 3.960 0.056 0.000 0.222 116 G HA3 -0.215 3.778 3.960 0.056 0.000 0.222 116 G C -0.499 174.424 174.900 0.038 0.000 1.364 116 G CA -0.352 44.688 45.100 -0.099 0.000 0.866 116 G HN 0.133 nan 8.290 nan 0.000 0.555 117 M N 0.186 119.818 119.600 0.052 0.000 2.520 117 M HA 0.511 5.024 4.480 0.056 0.000 0.283 117 M C 0.528 176.796 176.300 -0.054 0.000 1.237 117 M CA -0.294 54.995 55.300 -0.018 0.000 0.885 117 M CB 2.710 35.301 32.600 -0.014 0.000 1.727 117 M HN 1.134 nan 8.290 nan 0.000 0.468 118 T N -1.446 113.069 114.554 -0.065 0.000 2.847 118 T HA 0.352 4.736 4.350 0.056 0.000 0.279 118 T C 1.071 175.743 174.700 -0.047 0.000 0.984 118 T CA -0.922 61.150 62.100 -0.047 0.000 0.988 118 T CB 0.919 69.773 68.868 -0.023 0.000 1.040 118 T HN 0.401 nan 8.240 nan 0.000 0.528 119 V N 1.112 121.009 119.914 -0.028 0.000 2.324 119 V HA -0.197 3.956 4.120 0.056 0.000 0.250 119 V C 2.996 179.066 176.094 -0.040 0.000 1.060 119 V CA 2.366 64.646 62.300 -0.033 0.000 1.042 119 V CB -1.044 30.779 31.823 0.000 0.000 0.650 119 V HN 0.945 nan 8.190 nan 0.000 0.450 120 R N 0.144 120.664 120.500 0.033 0.000 2.073 120 R HA -0.219 4.155 4.340 0.056 0.000 0.234 120 R C 2.280 178.575 176.300 -0.007 0.000 1.134 120 R CA 2.188 58.365 56.100 0.128 0.000 0.952 120 R CB -0.280 30.127 30.300 0.178 0.000 0.850 120 R HN 0.619 nan 8.270 nan 0.000 0.433 121 E N 0.340 120.510 120.200 -0.050 0.000 2.153 121 E HA -0.181 4.203 4.350 0.056 0.000 0.194 121 E C 2.085 178.566 176.600 -0.198 0.000 0.988 121 E CA 1.303 57.634 56.400 -0.115 0.000 0.811 121 E CB -0.039 29.581 29.700 -0.134 0.000 0.746 121 E HN 0.384 nan 8.360 nan 0.000 0.466 122 L N -0.047 121.056 121.223 -0.200 0.000 2.072 122 L HA -0.172 4.201 4.340 0.056 0.000 0.205 122 L C 2.523 179.187 176.870 -0.344 0.000 1.079 122 L CA 0.574 55.274 54.840 -0.233 0.000 0.752 122 L CB -0.245 41.704 42.059 -0.184 0.000 0.906 122 L HN 0.293 nan 8.230 nan 0.000 0.436 123 c N -1.221 117.085 118.600 -0.490 0.000 2.446 123 c HA -0.156 4.447 4.570 0.056 0.000 0.277 123 c C 3.364 176.821 174.090 -1.055 0.000 1.275 123 c CA 1.347 57.172 56.329 -0.838 0.000 1.727 123 c CB -0.475 41.250 42.510 -1.309 0.000 2.010 123 c HN 0.589 nan 8.230 nan 0.000 0.486 124 S N 0.621 115.745 115.700 -0.960 0.000 2.368 124 S HA -0.128 4.375 4.470 0.056 0.000 0.225 124 S C 1.982 176.374 174.600 -0.346 0.000 1.030 124 S CA 1.729 59.535 58.200 -0.655 0.000 0.999 124 S CB -0.263 62.806 63.200 -0.218 0.000 0.844 124 S HN 0.613 nan 8.310 nan 0.000 0.459 125 A N 1.066 123.717 122.820 -0.282 0.000 1.930 125 A HA 0.330 4.684 4.320 0.056 0.000 0.217 125 A C 2.450 179.923 177.584 -0.184 0.000 1.175 125 A CA 1.636 53.560 52.037 -0.188 0.000 0.627 125 A CB -1.257 17.642 19.000 -0.168 0.000 0.815 125 A HN 0.763 nan 8.150 nan 0.000 0.443 126 A N -0.232 122.441 122.820 -0.244 0.000 1.898 126 A HA 0.023 4.377 4.320 0.056 0.000 0.216 126 A C 2.111 179.576 177.584 -0.198 0.000 1.181 126 A CA 1.434 53.342 52.037 -0.215 0.000 0.620 126 A CB -0.453 18.384 19.000 -0.271 0.000 0.819 126 A HN 0.479 nan 8.150 nan 0.000 0.442 127 I N -1.402 119.024 120.570 -0.240 0.000 2.296 127 I HA -0.136 4.067 4.170 0.056 0.000 0.242 127 I C 2.556 178.631 176.117 -0.069 0.000 1.087 127 I CA 1.530 62.742 61.300 -0.147 0.000 1.393 127 I CB -0.571 37.346 38.000 -0.137 0.000 1.093 127 I HN 0.189 nan 8.210 nan 0.000 0.421 128 T N 0.521 115.033 114.554 -0.069 0.000 2.821 128 T HA -0.057 4.326 4.350 0.056 0.000 0.267 128 T C 1.540 176.241 174.700 0.001 0.000 1.046 128 T CA 1.224 63.315 62.100 -0.016 0.000 1.139 128 T CB 0.061 68.922 68.868 -0.012 0.000 0.871 128 T HN 0.110 nan 8.240 nan 0.000 0.454 129 M N -0.211 119.384 119.600 -0.008 0.000 2.306 129 M HA 0.383 4.896 4.480 0.056 0.000 0.292 129 M C 1.078 177.453 176.300 0.124 0.000 1.018 129 M CA 0.096 55.420 55.300 0.041 0.000 1.007 129 M CB -0.087 32.503 32.600 -0.015 0.000 1.510 129 M HN 0.094 nan 8.290 nan 0.000 0.537 130 S N 2.307 118.051 115.700 0.073 0.000 3.587 130 S HA -0.143 4.360 4.470 0.056 0.000 0.337 130 S C 0.184 174.894 174.600 0.183 0.000 1.119 130 S CA 0.567 58.841 58.200 0.123 0.000 0.976 130 S CB -1.222 62.084 63.200 0.177 0.000 0.922 130 S HN 0.652 nan 8.310 nan 0.000 0.503 131 D N 0.752 121.161 120.400 0.014 0.000 2.434 131 D HA 0.076 4.749 4.640 0.056 0.000 0.252 131 D C 1.259 177.552 176.300 -0.010 0.000 1.185 131 D CA -0.007 53.947 54.000 -0.077 0.000 0.886 131 D CB 0.380 41.095 40.800 -0.142 0.000 1.148 131 D HN 0.335 nan 8.370 nan 0.000 0.483 132 N N 2.216 120.944 118.700 0.048 0.000 2.171 132 N HA -0.104 4.669 4.740 0.056 0.000 0.184 132 N C 1.563 177.101 175.510 0.048 0.000 1.021 132 N CA 0.966 54.072 53.050 0.093 0.000 0.854 132 N CB -0.190 38.385 38.487 0.148 0.000 0.994 132 N HN 0.445 nan 8.380 nan 0.000 0.426 133 T N 1.124 115.668 114.554 -0.017 0.000 2.746 133 T HA -0.062 4.321 4.350 0.056 0.000 0.267 133 T C 1.960 176.589 174.700 -0.118 0.000 1.039 133 T CA 1.310 63.372 62.100 -0.064 0.000 1.142 133 T CB -0.330 68.459 68.868 -0.131 0.000 0.866 133 T HN 0.312 nan 8.240 nan 0.000 0.444 134 A N 1.555 124.283 122.820 -0.153 0.000 1.908 134 A HA 0.066 4.420 4.320 0.056 0.000 0.218 134 A C 2.658 180.178 177.584 -0.107 0.000 1.181 134 A CA 1.964 53.895 52.037 -0.177 0.000 0.627 134 A CB -1.151 17.737 19.000 -0.187 0.000 0.818 134 A HN 0.520 nan 8.150 nan 0.000 0.445 135 A N 0.093 122.882 122.820 -0.052 0.000 1.902 135 A HA -0.205 4.148 4.320 0.056 0.000 0.217 135 A C 1.930 179.583 177.584 0.113 0.000 1.181 135 A CA 1.911 53.956 52.037 0.013 0.000 0.623 135 A CB -0.649 18.408 19.000 0.095 0.000 0.818 135 A HN 0.536 nan 8.150 nan 0.000 0.443 136 N N -0.161 118.633 118.700 0.157 0.000 2.166 136 N HA -0.097 4.677 4.740 0.056 0.000 0.186 136 N C 1.411 177.066 175.510 0.242 0.000 1.019 136 N CA 1.043 54.267 53.050 0.291 0.000 0.856 136 N CB -0.413 38.240 38.487 0.277 0.000 0.993 136 N HN 0.288 nan 8.380 nan 0.000 0.426 137 L N 0.323 121.592 121.223 0.076 0.000 2.056 137 L HA -0.025 4.348 4.340 0.056 0.000 0.207 137 L C 1.944 178.843 176.870 0.047 0.000 1.078 137 L CA 1.013 55.874 54.840 0.036 0.000 0.749 137 L CB -1.102 40.903 42.059 -0.090 0.000 0.901 137 L HN 0.145 nan 8.230 nan 0.000 0.433 138 L N -1.209 120.018 121.223 0.007 0.000 2.093 138 L HA -0.122 4.252 4.340 0.056 0.000 0.208 138 L C 2.438 179.317 176.870 0.015 0.000 1.085 138 L CA 1.334 56.167 54.840 -0.012 0.000 0.755 138 L CB -0.964 41.055 42.059 -0.066 0.000 0.904 138 L HN 0.179 nan 8.230 nan 0.000 0.435 139 L N -1.203 120.042 121.223 0.036 0.000 2.042 139 L HA -0.264 4.109 4.340 0.056 0.000 0.210 139 L C 2.360 179.260 176.870 0.050 0.000 1.076 139 L CA 1.548 56.356 54.840 -0.054 0.000 0.749 139 L CB -0.672 41.203 42.059 -0.307 0.000 0.893 139 L HN 0.278 nan 8.230 nan 0.000 0.432 140 T N -1.466 113.246 114.554 0.262 0.000 2.684 140 T HA -0.220 4.163 4.350 0.056 0.000 0.267 140 T C 1.847 176.629 174.700 0.137 0.000 1.036 140 T CA 1.960 64.231 62.100 0.286 0.000 1.148 140 T CB -0.347 68.673 68.868 0.253 0.000 0.863 140 T HN 0.322 nan 8.240 nan 0.000 0.436 141 T N 1.448 116.052 114.554 0.084 0.000 2.721 141 T HA -0.106 4.277 4.350 0.056 0.000 0.268 141 T C 1.730 176.446 174.700 0.027 0.000 1.038 141 T CA 1.076 63.203 62.100 0.044 0.000 1.145 141 T CB -0.342 68.538 68.868 0.021 0.000 0.858 141 T HN 0.184 nan 8.240 nan 0.000 0.459 142 I N -0.411 120.165 120.570 0.011 0.000 3.419 142 I HA 0.230 4.433 4.170 0.056 0.000 0.286 142 I C 1.720 177.839 176.117 0.004 0.000 1.268 142 I CA 0.702 61.993 61.300 -0.015 0.000 1.414 142 I CB 0.133 38.099 38.000 -0.057 0.000 1.074 142 I HN 0.435 nan 8.210 nan 0.000 0.457 143 G N -0.223 108.600 108.800 0.038 0.000 2.163 143 G HA2 0.036 4.029 3.960 0.056 0.000 0.213 143 G HA3 0.036 4.029 3.960 0.056 0.000 0.213 143 G C 0.778 175.703 174.900 0.042 0.000 0.991 143 G CA -0.275 44.856 45.100 0.052 0.000 0.653 143 G HN 1.057 nan 8.290 nan 0.000 0.518 144 G N -0.933 107.851 108.800 -0.027 0.000 2.728 144 G HA2 0.182 4.175 3.960 0.056 0.000 0.294 144 G HA3 0.182 4.175 3.960 0.056 0.000 0.294 144 G C -0.932 173.789 174.900 -0.299 0.000 1.342 144 G CA 0.205 45.177 45.100 -0.214 0.000 0.866 144 G HN 0.587 nan 8.290 nan 0.000 0.534 145 P HA -0.098 nan 4.420 nan 0.000 0.216 145 P C 1.867 179.070 177.300 -0.162 0.000 1.154 145 P CA 2.040 64.922 63.100 -0.364 0.000 0.865 145 P CB -0.001 31.438 31.700 -0.435 0.000 0.789 146 K N -0.678 119.664 120.400 -0.097 0.000 2.148 146 K HA -0.137 4.217 4.320 0.056 0.000 0.204 146 K C 1.916 178.506 176.600 -0.017 0.000 1.050 146 K CA 0.996 57.258 56.287 -0.042 0.000 0.942 146 K CB -0.206 32.286 32.500 -0.014 0.000 0.724 146 K HN 0.164 nan 8.250 nan 0.000 0.446 147 E N 0.943 121.133 120.200 -0.016 0.000 2.112 147 E HA -0.088 4.296 4.350 0.056 0.000 0.190 147 E C 2.017 178.651 176.600 0.056 0.000 0.979 147 E CA 0.415 56.827 56.400 0.021 0.000 0.814 147 E CB -0.077 29.629 29.700 0.010 0.000 0.762 147 E HN 0.271 nan 8.360 nan 0.000 0.460 148 L N 0.985 122.219 121.223 0.018 0.000 2.046 148 L HA -0.170 4.203 4.340 0.056 0.000 0.208 148 L C 2.183 179.146 176.870 0.154 0.000 1.077 148 L CA 1.429 56.320 54.840 0.085 0.000 0.747 148 L CB -0.351 41.734 42.059 0.043 0.000 0.896 148 L HN 0.147 nan 8.230 nan 0.000 0.432 149 T N -0.151 114.445 114.554 0.070 0.000 2.788 149 T HA -0.148 4.236 4.350 0.056 0.000 0.268 149 T C 1.866 176.628 174.700 0.103 0.000 1.044 149 T CA 1.167 63.312 62.100 0.075 0.000 1.139 149 T CB -0.241 68.635 68.868 0.014 0.000 0.867 149 T HN 0.518 nan 8.240 nan 0.000 0.454 150 A N 1.121 123.993 122.820 0.086 0.000 1.902 150 A HA -0.048 4.305 4.320 0.056 0.000 0.217 150 A C 1.997 179.678 177.584 0.162 0.000 1.181 150 A CA 1.374 53.462 52.037 0.084 0.000 0.623 150 A CB -0.979 18.057 19.000 0.060 0.000 0.818 150 A HN 0.494 nan 8.150 nan 0.000 0.443 151 F N 0.229 120.210 119.950 0.052 0.000 2.134 151 F HA -0.159 4.400 4.527 0.054 0.000 0.299 151 F C 1.774 177.624 175.800 0.084 0.000 1.097 151 F CA 1.482 59.519 58.000 0.062 0.000 1.264 151 F CB -0.234 38.796 39.000 0.049 0.000 1.001 151 F HN 0.139 nan 8.300 nan 0.000 0.479 152 L N 0.094 121.372 121.223 0.092 0.000 2.017 152 L HA -0.213 4.160 4.340 0.056 0.000 0.208 152 L C 2.458 179.341 176.870 0.023 0.000 1.073 152 L CA 2.133 56.979 54.840 0.010 0.000 0.745 152 L CB -1.751 40.382 42.059 0.124 0.000 0.894 152 L HN 0.277 nan 8.230 nan 0.000 0.432 153 H N -0.700 118.373 119.070 0.004 0.000 2.387 153 H HA -0.145 4.444 4.556 0.055 0.000 0.299 153 H C 2.020 177.363 175.328 0.025 0.000 1.099 153 H CA 1.966 58.032 56.048 0.031 0.000 1.315 153 H CB 0.193 29.920 29.762 -0.058 0.000 1.380 153 H HN 0.304 nan 8.280 nan 0.000 0.513 154 N N -0.255 118.494 118.700 0.081 0.000 2.331 154 N HA -0.085 4.688 4.740 0.056 0.000 0.180 154 N C 1.336 176.788 175.510 -0.095 0.000 1.019 154 N CA 1.298 54.355 53.050 0.011 0.000 0.881 154 N CB -0.033 38.445 38.487 -0.015 0.000 0.972 154 N HN 0.592 nan 8.380 nan 0.000 0.435 155 M N -3.095 116.383 119.600 -0.204 0.000 2.530 155 M HA 0.407 4.920 4.480 0.056 0.000 0.231 155 M C 0.725 176.941 176.300 -0.140 0.000 1.180 155 M CA 0.298 55.474 55.300 -0.207 0.000 0.985 155 M CB 0.497 32.894 32.600 -0.339 0.000 1.623 155 M HN 0.014 nan 8.290 nan 0.000 0.475 156 G N 0.643 109.374 108.800 -0.116 0.000 2.176 156 G HA2 -0.230 3.763 3.960 0.056 0.000 0.232 156 G HA3 -0.230 3.763 3.960 0.056 0.000 0.232 156 G C -0.509 174.257 174.900 -0.223 0.000 0.986 156 G CA 0.139 45.122 45.100 -0.196 0.000 0.643 156 G HN 0.603 nan 8.290 nan 0.000 0.522 157 D N 0.455 120.810 120.400 -0.076 0.000 2.396 157 D HA 0.477 5.150 4.640 0.056 0.000 0.225 157 D C 0.530 176.902 176.300 0.120 0.000 1.121 157 D CA -0.551 53.436 54.000 -0.021 0.000 0.853 157 D CB 0.250 41.057 40.800 0.012 0.000 1.043 157 D HN 0.256 nan 8.370 nan 0.000 0.500 158 H N 2.539 121.545 119.070 -0.107 0.000 2.507 158 H HA 0.229 4.818 4.556 0.056 0.000 0.294 158 H C 1.055 176.393 175.328 0.017 0.000 1.064 158 H CA -0.120 55.891 56.048 -0.061 0.000 1.138 158 H CB 0.509 30.203 29.762 -0.114 0.000 1.515 158 H HN 0.200 nan 8.280 nan 0.000 0.547 159 V N -0.875 119.112 119.914 0.121 0.000 3.029 159 V HA 0.022 4.176 4.120 0.056 0.000 0.230 159 V C 0.838 176.970 176.094 0.064 0.000 1.254 159 V CA 0.518 62.864 62.300 0.077 0.000 1.276 159 V CB 0.255 32.109 31.823 0.051 0.000 1.080 159 V HN 0.204 nan 8.190 nan 0.000 0.495 160 T N 4.521 119.116 114.554 0.068 0.000 2.928 160 T HA 0.353 4.736 4.350 0.056 0.000 0.305 160 T C -0.085 174.648 174.700 0.056 0.000 1.035 160 T CA 0.242 62.378 62.100 0.061 0.000 1.145 160 T CB -0.019 68.899 68.868 0.083 0.000 0.963 160 T HN 0.589 nan 8.240 nan 0.000 0.545 161 R N 2.233 122.748 120.500 0.024 0.000 2.604 161 R HA 0.628 5.002 4.340 0.056 0.000 0.281 161 R C -1.779 174.494 176.300 -0.046 0.000 1.020 161 R CA -1.062 55.038 56.100 0.001 0.000 0.899 161 R CB 1.417 31.713 30.300 -0.006 0.000 1.205 161 R HN 0.418 nan 8.270 nan 0.000 0.450 162 L N 2.776 123.949 121.223 -0.083 0.000 2.313 162 L HA 0.348 4.722 4.340 0.056 0.000 0.283 162 L C -0.800 175.962 176.870 -0.180 0.000 1.013 162 L CA -0.174 54.551 54.840 -0.192 0.000 0.816 162 L CB 2.030 43.917 42.059 -0.286 0.000 1.236 162 L HN 0.901 nan 8.230 nan 0.000 0.419 163 D N 1.897 122.189 120.400 -0.181 0.000 2.469 163 D HA 0.180 4.854 4.640 0.056 0.000 0.240 163 D C -0.006 176.224 176.300 -0.115 0.000 1.087 163 D CA 0.126 54.054 54.000 -0.119 0.000 0.876 163 D CB 0.864 41.624 40.800 -0.068 0.000 1.160 163 D HN 0.371 nan 8.370 nan 0.000 0.497 164 R N -0.985 119.418 120.500 -0.162 0.000 2.950 164 R HA 0.602 4.976 4.340 0.056 0.000 0.253 164 R C -1.323 174.875 176.300 -0.170 0.000 1.168 164 R CA -0.777 55.302 56.100 -0.035 0.000 1.014 164 R CB 1.171 31.488 30.300 0.029 0.000 1.228 164 R HN -0.086 nan 8.270 nan 0.000 0.487 165 W N 0.006 121.253 121.300 -0.088 0.000 2.594 165 W HA 0.408 5.060 4.660 -0.014 0.000 0.365 165 W C -0.036 176.459 176.519 -0.039 0.000 1.196 165 W CA -0.518 56.786 57.345 -0.068 0.000 1.258 165 W CB 0.527 29.971 29.460 -0.026 0.000 1.405 165 W HN 0.126 nan 8.180 nan 0.000 0.640 166 E N 2.515 122.871 120.200 0.259 0.000 2.360 166 E HA 0.063 4.446 4.350 0.056 0.000 0.269 166 E C -1.549 175.151 176.600 0.166 0.000 1.022 166 E CA -1.178 55.339 56.400 0.194 0.000 0.887 166 E CB 0.962 30.790 29.700 0.213 0.000 0.990 166 E HN 0.137 nan 8.360 nan 0.000 0.426 167 P HA 0.111 nan 4.420 nan 0.000 0.267 167 P C 0.306 177.656 177.300 0.084 0.000 1.289 167 P CA 0.196 63.360 63.100 0.107 0.000 0.866 167 P CB 0.695 32.451 31.700 0.093 0.000 1.309 168 E N 1.157 121.407 120.200 0.083 0.000 2.118 168 E HA -0.157 4.226 4.350 0.056 0.000 0.195 168 E C 1.848 178.470 176.600 0.037 0.000 0.992 168 E CA 1.199 57.636 56.400 0.061 0.000 0.804 168 E CB -1.228 28.516 29.700 0.073 0.000 0.741 168 E HN 0.327 nan 8.360 nan 0.000 0.458 169 L N -0.671 120.564 121.223 0.021 0.000 2.450 169 L HA 0.012 4.386 4.340 0.056 0.000 0.224 169 L C 1.090 177.962 176.870 0.003 0.000 1.149 169 L CA 1.371 56.194 54.840 -0.028 0.000 0.816 169 L CB -0.341 41.637 42.059 -0.136 0.000 0.932 169 L HN -0.051 nan 8.230 nan 0.000 0.449 170 N N 0.427 119.149 118.700 0.037 0.000 2.398 170 N HA -0.077 4.696 4.740 0.056 0.000 0.188 170 N C 1.469 177.002 175.510 0.039 0.000 1.122 170 N CA 0.482 53.562 53.050 0.050 0.000 0.866 170 N CB 0.120 38.644 38.487 0.063 0.000 0.970 170 N HN 0.627 nan 8.380 nan 0.000 0.462 171 E N 1.288 121.504 120.200 0.028 0.000 2.130 171 E HA -0.118 4.265 4.350 0.056 0.000 0.196 171 E C 0.319 176.932 176.600 0.021 0.000 0.998 171 E CA 0.949 57.363 56.400 0.023 0.000 0.806 171 E CB -0.037 29.673 29.700 0.017 0.000 0.738 171 E HN 0.282 nan 8.360 nan 0.000 0.459 172 A N 0.518 123.349 122.820 0.018 0.000 2.687 172 A HA -0.202 4.152 4.320 0.056 0.000 0.299 172 A C 0.452 178.041 177.584 0.008 0.000 1.497 172 A CA 0.842 52.889 52.037 0.017 0.000 0.751 172 A CB -2.722 16.300 19.000 0.037 0.000 1.048 172 A HN 0.481 nan 8.150 nan 0.000 0.464 173 I N -2.047 118.523 120.570 0.000 0.000 2.588 173 I HA 0.459 4.662 4.170 0.056 0.000 0.283 173 I C -1.974 174.135 176.117 -0.014 0.000 1.119 173 I CA -2.273 59.025 61.300 -0.003 0.000 1.419 173 I CB 0.101 38.100 38.000 -0.003 0.000 1.394 173 I HN 0.064 nan 8.210 nan 0.000 0.562 174 P HA -0.025 nan 4.420 nan 0.000 0.260 174 P C -0.175 177.103 177.300 -0.036 0.000 1.172 174 P CA 0.534 63.618 63.100 -0.026 0.000 0.760 174 P CB 0.166 31.856 31.700 -0.017 0.000 0.773 175 N N -0.788 117.879 118.700 -0.055 0.000 2.936 175 N HA -0.188 4.586 4.740 0.056 0.000 0.236 175 N C -0.023 175.458 175.510 -0.049 0.000 0.930 175 N CA 1.098 54.114 53.050 -0.057 0.000 0.966 175 N CB -1.531 36.931 38.487 -0.042 0.000 1.090 175 N HN 0.510 nan 8.380 nan 0.000 0.592 176 D N 1.437 121.810 120.400 -0.044 0.000 2.348 176 D HA 0.151 4.824 4.640 0.056 0.000 0.253 176 D C 1.006 177.279 176.300 -0.046 0.000 1.161 176 D CA 0.233 54.211 54.000 -0.036 0.000 0.876 176 D CB 0.665 41.449 40.800 -0.027 0.000 1.160 176 D HN 0.162 nan 8.370 nan 0.000 0.459 177 E N 2.252 122.428 120.200 -0.041 0.000 2.435 177 E HA 0.012 4.396 4.350 0.056 0.000 0.195 177 E C 0.274 176.850 176.600 -0.039 0.000 1.029 177 E CA 0.071 56.446 56.400 -0.042 0.000 0.865 177 E CB 0.359 30.039 29.700 -0.033 0.000 0.833 177 E HN 0.297 nan 8.360 nan 0.000 0.510 178 R N 2.027 122.504 120.500 -0.037 0.000 2.570 178 R HA -0.039 4.334 4.340 0.056 0.000 0.277 178 R C -0.239 176.029 176.300 -0.053 0.000 1.039 178 R CA 0.376 56.451 56.100 -0.042 0.000 1.065 178 R CB 0.183 30.462 30.300 -0.035 0.000 0.964 178 R HN 0.090 nan 8.270 nan 0.000 0.428 179 D N 0.262 120.620 120.400 -0.070 0.000 2.800 179 D HA -0.154 4.519 4.640 0.056 0.000 0.232 179 D C -0.111 176.152 176.300 -0.062 0.000 1.137 179 D CA 1.721 55.666 54.000 -0.091 0.000 0.718 179 D CB -1.131 39.604 40.800 -0.107 0.000 1.084 179 D HN 0.738 nan 8.370 nan 0.000 0.432 180 T N -3.879 110.644 114.554 -0.051 0.000 2.940 180 T HA 0.739 5.122 4.350 0.056 0.000 0.288 180 T C 0.105 174.783 174.700 -0.037 0.000 1.045 180 T CA -0.427 61.638 62.100 -0.058 0.000 1.018 180 T CB 3.430 72.260 68.868 -0.063 0.000 1.151 180 T HN 0.038 nan 8.240 nan 0.000 0.529 181 T N -0.322 114.199 114.554 -0.056 0.000 2.778 181 T HA 0.674 5.058 4.350 0.056 0.000 0.293 181 T C -1.477 173.238 174.700 0.025 0.000 1.144 181 T CA -0.903 61.196 62.100 -0.002 0.000 1.010 181 T CB 1.506 70.389 68.868 0.026 0.000 1.325 181 T HN 0.732 nan 8.240 nan 0.000 0.515 182 M N 1.772 121.424 119.600 0.087 0.000 2.528 182 M HA 0.384 4.898 4.480 0.056 0.000 0.321 182 M C -1.865 174.556 176.300 0.201 0.000 1.153 182 M CA -2.215 53.179 55.300 0.158 0.000 0.951 182 M CB 2.478 35.142 32.600 0.106 0.000 1.705 182 M HN 0.369 nan 8.290 nan 0.000 0.451 183 P HA -0.173 nan 4.420 nan 0.000 0.216 183 P C 0.889 178.261 177.300 0.120 0.000 1.153 183 P CA 1.702 64.935 63.100 0.222 0.000 0.858 183 P CB 0.078 31.883 31.700 0.176 0.000 0.789 184 A N -0.450 122.426 122.820 0.093 0.000 1.930 184 A HA -0.053 4.301 4.320 0.056 0.000 0.217 184 A C 2.288 179.898 177.584 0.043 0.000 1.175 184 A CA 1.926 53.991 52.037 0.047 0.000 0.627 184 A CB -1.519 17.502 19.000 0.036 0.000 0.815 184 A HN 0.190 nan 8.150 nan 0.000 0.443 185 A N -0.822 122.033 122.820 0.059 0.000 1.873 185 A HA -0.080 4.274 4.320 0.056 0.000 0.215 185 A C 2.176 179.799 177.584 0.065 0.000 1.186 185 A CA 2.212 54.277 52.037 0.047 0.000 0.616 185 A CB -0.527 18.504 19.000 0.051 0.000 0.823 185 A HN 0.543 nan 8.150 nan 0.000 0.442 186 M N 0.522 120.187 119.600 0.108 0.000 2.108 186 M HA -0.063 4.450 4.480 0.056 0.000 0.261 186 M C 2.114 178.465 176.300 0.085 0.000 1.066 186 M CA 1.781 57.158 55.300 0.129 0.000 1.107 186 M CB -0.777 31.961 32.600 0.230 0.000 1.356 186 M HN 0.377 nan 8.290 nan 0.000 0.406 187 A N -1.263 121.591 122.820 0.057 0.000 1.877 187 A HA -0.164 4.189 4.320 0.056 0.000 0.216 187 A C 2.237 179.830 177.584 0.016 0.000 1.186 187 A CA 2.390 54.438 52.037 0.020 0.000 0.620 187 A CB -1.440 17.553 19.000 -0.012 0.000 0.822 187 A HN 0.574 nan 8.150 nan 0.000 0.443 188 T N -0.411 114.149 114.554 0.011 0.000 2.746 188 T HA -0.106 4.278 4.350 0.056 0.000 0.267 188 T C 2.019 176.721 174.700 0.003 0.000 1.039 188 T CA 1.912 64.010 62.100 -0.003 0.000 1.142 188 T CB -0.483 68.376 68.868 -0.015 0.000 0.866 188 T HN 0.554 nan 8.240 nan 0.000 0.444 189 T N 2.387 116.952 114.554 0.019 0.000 2.746 189 T HA 0.070 4.453 4.350 0.056 0.000 0.267 189 T C 1.917 176.645 174.700 0.046 0.000 1.039 189 T CA 0.604 62.721 62.100 0.028 0.000 1.142 189 T CB -0.392 68.507 68.868 0.052 0.000 0.866 189 T HN 0.176 nan 8.240 nan 0.000 0.444 190 L N 0.796 122.052 121.223 0.056 0.000 2.012 190 L HA -0.139 4.234 4.340 0.056 0.000 0.210 190 L C 2.874 179.772 176.870 0.047 0.000 1.073 190 L CA 1.665 56.542 54.840 0.063 0.000 0.748 190 L CB -0.423 41.671 42.059 0.059 0.000 0.891 190 L HN 0.230 nan 8.230 nan 0.000 0.431 191 R N 0.265 120.782 120.500 0.029 0.000 2.083 191 R HA -0.220 4.153 4.340 0.056 0.000 0.237 191 R C 2.281 178.588 176.300 0.013 0.000 1.137 191 R CA 1.769 57.879 56.100 0.017 0.000 0.951 191 R CB -0.046 30.256 30.300 0.002 0.000 0.851 191 R HN 0.349 nan 8.270 nan 0.000 0.434 192 K N 0.031 120.436 120.400 0.009 0.000 2.097 192 K HA -0.150 4.204 4.320 0.056 0.000 0.206 192 K C 2.036 178.649 176.600 0.022 0.000 1.049 192 K CA 1.003 57.292 56.287 0.002 0.000 0.933 192 K CB -0.158 32.332 32.500 -0.017 0.000 0.717 192 K HN 0.096 nan 8.250 nan 0.000 0.442 193 L N 0.627 121.877 121.223 0.046 0.000 2.056 193 L HA -0.116 4.258 4.340 0.056 0.000 0.207 193 L C 1.907 178.814 176.870 0.061 0.000 1.078 193 L CA 1.475 56.361 54.840 0.077 0.000 0.749 193 L CB -0.404 41.721 42.059 0.111 0.000 0.901 193 L HN 0.090 nan 8.230 nan 0.000 0.433 194 L N -1.444 119.808 121.223 0.048 0.000 2.270 194 L HA -0.014 4.360 4.340 0.056 0.000 0.210 194 L C 2.044 178.922 176.870 0.013 0.000 1.104 194 L CA 1.803 56.664 54.840 0.035 0.000 0.804 194 L CB -0.796 41.288 42.059 0.042 0.000 0.937 194 L HN 0.526 nan 8.230 nan 0.000 0.450 195 T N -5.663 108.895 114.554 0.007 0.000 3.041 195 T HA 0.349 4.732 4.350 0.056 0.000 0.276 195 T C 0.925 175.622 174.700 -0.005 0.000 0.948 195 T CA 0.244 62.340 62.100 -0.006 0.000 0.885 195 T CB -0.017 68.844 68.868 -0.013 0.000 1.175 195 T HN 0.113 nan 8.240 nan 0.000 0.529 196 G N 0.794 109.595 108.800 0.001 0.000 2.563 196 G HA2 0.444 4.438 3.960 0.056 0.000 0.283 196 G HA3 0.444 4.438 3.960 0.056 0.000 0.283 196 G C 0.195 175.096 174.900 0.002 0.000 1.309 196 G CA -0.609 44.489 45.100 -0.003 0.000 1.022 196 G HN 0.376 nan 8.290 nan 0.000 0.501 197 E N -0.494 119.706 120.200 0.000 0.000 2.489 197 E HA 0.102 4.485 4.350 0.056 0.000 0.193 197 E C 2.166 178.775 176.600 0.016 0.000 1.057 197 E CA -0.378 56.026 56.400 0.005 0.000 0.866 197 E CB 0.187 29.888 29.700 0.001 0.000 0.916 197 E HN 0.347 nan 8.360 nan 0.000 0.500 198 L N 0.544 121.779 121.223 0.021 0.000 2.042 198 L HA -0.107 4.267 4.340 0.056 0.000 0.210 198 L C 0.375 177.290 176.870 0.074 0.000 1.076 198 L CA 0.949 55.814 54.840 0.042 0.000 0.749 198 L CB 0.221 42.303 42.059 0.038 0.000 0.893 198 L HN 0.131 nan 8.230 nan 0.000 0.432 199 L N -1.102 120.162 121.223 0.067 0.000 2.330 199 L HA 0.297 4.670 4.340 0.056 0.000 0.271 199 L C 0.387 177.277 176.870 0.033 0.000 1.013 199 L CA 0.084 54.963 54.840 0.065 0.000 0.816 199 L CB 1.387 43.487 42.059 0.069 0.000 1.287 199 L HN -0.206 nan 8.230 nan 0.000 0.435 200 T N 1.503 116.071 114.554 0.024 0.000 2.932 200 T HA 0.049 4.433 4.350 0.056 0.000 0.312 200 T C 1.266 175.962 174.700 -0.006 0.000 1.071 200 T CA -0.080 62.024 62.100 0.007 0.000 1.128 200 T CB 0.322 69.193 68.868 0.006 0.000 0.984 200 T HN 0.485 nan 8.240 nan 0.000 0.549 201 L N 4.457 125.672 121.223 -0.014 0.000 2.079 201 L HA -0.012 4.361 4.340 0.056 0.000 0.210 201 L C 2.478 179.325 176.870 -0.039 0.000 1.081 201 L CA 2.270 57.095 54.840 -0.025 0.000 0.752 201 L CB -1.429 40.614 42.059 -0.026 0.000 0.896 201 L HN 0.821 nan 8.230 nan 0.000 0.433 202 A N -1.927 120.869 122.820 -0.041 0.000 1.972 202 A HA -0.176 4.177 4.320 0.056 0.000 0.219 202 A C 2.418 179.951 177.584 -0.085 0.000 1.169 202 A CA 1.953 53.954 52.037 -0.059 0.000 0.635 202 A CB -0.718 18.253 19.000 -0.047 0.000 0.810 202 A HN 0.523 nan 8.150 nan 0.000 0.446 203 S N -0.865 114.798 115.700 -0.062 0.000 2.377 203 S HA -0.061 4.443 4.470 0.056 0.000 0.223 203 S C 2.069 176.625 174.600 -0.075 0.000 1.030 203 S CA 0.941 59.098 58.200 -0.071 0.000 0.970 203 S CB -0.231 62.958 63.200 -0.018 0.000 0.830 203 S HN 0.607 nan 8.310 nan 0.000 0.473 204 R N 0.942 121.418 120.500 -0.040 0.000 2.083 204 R HA -0.118 4.255 4.340 0.056 0.000 0.237 204 R C 2.556 178.822 176.300 -0.056 0.000 1.137 204 R CA 1.470 57.555 56.100 -0.025 0.000 0.951 204 R CB -0.346 29.947 30.300 -0.013 0.000 0.851 204 R HN 0.236 nan 8.270 nan 0.000 0.434 205 Q N 0.845 120.598 119.800 -0.079 0.000 2.084 205 Q HA -0.231 4.142 4.340 0.056 0.000 0.202 205 Q C 1.988 177.879 176.000 -0.182 0.000 0.978 205 Q CA 1.817 57.561 55.803 -0.098 0.000 0.844 205 Q CB -0.151 28.532 28.738 -0.091 0.000 0.898 205 Q HN 0.153 nan 8.270 nan 0.000 0.426 206 Q N -0.413 119.216 119.800 -0.285 0.000 2.170 206 Q HA -0.081 4.292 4.340 0.056 0.000 0.203 206 Q C 1.842 177.406 176.000 -0.727 0.000 0.976 206 Q CA 1.292 56.741 55.803 -0.589 0.000 0.858 206 Q CB -0.388 27.948 28.738 -0.669 0.000 0.907 206 Q HN 0.541 nan 8.270 nan 0.000 0.433 207 L N -0.541 120.492 121.223 -0.317 0.000 2.072 207 L HA -0.089 4.284 4.340 0.056 0.000 0.205 207 L C 2.084 178.986 176.870 0.053 0.000 1.079 207 L CA 1.129 55.962 54.840 -0.011 0.000 0.752 207 L CB -0.219 41.893 42.059 0.088 0.000 0.906 207 L HN 0.342 nan 8.230 nan 0.000 0.436 208 I N 0.007 120.584 120.570 0.012 0.000 2.226 208 I HA -0.338 3.865 4.170 0.056 0.000 0.245 208 I C 2.100 178.270 176.117 0.089 0.000 1.100 208 I CA 1.329 62.685 61.300 0.093 0.000 1.374 208 I CB -0.373 37.683 38.000 0.093 0.000 1.057 208 I HN 0.278 nan 8.210 nan 0.000 0.413 209 D N 0.061 120.445 120.400 -0.027 0.000 2.123 209 D HA -0.206 4.467 4.640 0.056 0.000 0.196 209 D C 1.975 178.304 176.300 0.048 0.000 0.992 209 D CA 1.176 55.155 54.000 -0.034 0.000 0.833 209 D CB -0.258 40.445 40.800 -0.161 0.000 0.954 209 D HN 0.375 nan 8.370 nan 0.000 0.455 210 W N 0.851 122.161 121.300 0.016 0.000 2.358 210 W HA -0.007 4.688 4.660 0.060 0.000 0.303 210 W C 2.419 178.933 176.519 -0.009 0.000 1.208 210 W CA 0.448 57.791 57.345 -0.003 0.000 1.274 210 W CB -1.005 28.448 29.460 -0.012 0.000 1.138 210 W HN 0.076 nan 8.180 nan 0.000 0.515 211 M N -0.316 119.418 119.600 0.223 0.000 2.132 211 M HA -0.181 4.332 4.480 0.056 0.000 0.263 211 M C 1.996 178.318 176.300 0.037 0.000 1.065 211 M CA 1.620 56.990 55.300 0.115 0.000 1.122 211 M CB -0.800 31.867 32.600 0.113 0.000 1.365 211 M HN -0.022 nan 8.290 nan 0.000 0.411 212 E N 0.594 120.802 120.200 0.012 0.000 2.118 212 E HA -0.180 4.203 4.350 0.056 0.000 0.195 212 E C 1.546 178.115 176.600 -0.051 0.000 0.992 212 E CA 1.289 57.627 56.400 -0.104 0.000 0.804 212 E CB 0.065 29.714 29.700 -0.086 0.000 0.741 212 E HN 0.490 nan 8.360 nan 0.000 0.458 213 A N 1.050 123.886 122.820 0.026 0.000 2.259 213 A HA -0.026 4.327 4.320 0.056 0.000 0.208 213 A C 0.349 177.952 177.584 0.031 0.000 1.201 213 A CA -0.090 51.970 52.037 0.038 0.000 0.824 213 A CB -0.082 18.971 19.000 0.089 0.000 0.838 213 A HN 0.157 nan 8.150 nan 0.000 0.485 214 D N 0.598 121.010 120.400 0.019 0.000 2.586 214 D HA -0.011 4.663 4.640 0.056 0.000 0.234 214 D C 0.772 177.074 176.300 0.003 0.000 1.132 214 D CA 0.584 54.590 54.000 0.010 0.000 0.860 214 D CB 0.694 41.492 40.800 -0.003 0.000 1.159 214 D HN 0.094 nan 8.370 nan 0.000 0.490 215 K N 2.806 123.214 120.400 0.012 0.000 2.373 215 K HA 0.102 4.455 4.320 0.056 0.000 0.200 215 K C 0.756 177.367 176.600 0.018 0.000 1.054 215 K CA -0.056 56.239 56.287 0.014 0.000 1.065 215 K CB 0.879 33.392 32.500 0.022 0.000 0.886 215 K HN 0.240 nan 8.250 nan 0.000 0.546 216 V N 0.840 120.765 119.914 0.019 0.000 3.319 216 V HA 0.252 4.405 4.120 0.056 0.000 0.317 216 V C 0.615 176.709 176.094 0.001 0.000 1.411 216 V CA 0.397 62.711 62.300 0.023 0.000 1.112 216 V CB 0.531 32.387 31.823 0.054 0.000 1.031 216 V HN 0.163 nan 8.190 nan 0.000 0.448 217 A N -0.727 122.088 122.820 -0.007 0.000 2.594 217 A HA 0.511 4.864 4.320 0.056 0.000 0.287 217 A C 1.914 179.485 177.584 -0.022 0.000 1.227 217 A CA 0.580 52.607 52.037 -0.017 0.000 0.952 217 A CB -0.050 18.938 19.000 -0.019 0.000 1.161 217 A HN 0.461 nan 8.150 nan 0.000 0.524 218 G N 2.191 110.980 108.800 -0.019 0.000 2.491 218 G HA2 -0.200 3.793 3.960 0.056 0.000 0.218 218 G HA3 -0.200 3.793 3.960 0.056 0.000 0.218 218 G C 0.005 174.889 174.900 -0.027 0.000 1.180 218 G CA 1.530 46.617 45.100 -0.023 0.000 0.774 218 G HN 0.520 nan 8.290 nan 0.000 0.562 219 P HA 0.148 nan 4.420 nan 0.000 0.249 219 P C 0.856 178.139 177.300 -0.028 0.000 1.241 219 P CA 0.360 63.444 63.100 -0.026 0.000 0.781 219 P CB 0.121 31.808 31.700 -0.022 0.000 1.088 220 L N -1.152 120.054 121.223 -0.029 0.000 2.617 220 L HA 0.247 4.620 4.340 0.056 0.000 0.193 220 L C 2.468 179.320 176.870 -0.029 0.000 1.655 220 L CA -0.595 54.228 54.840 -0.028 0.000 3.079 220 L CB -0.956 41.087 42.059 -0.027 0.000 2.896 220 L HN -0.267 nan 8.230 nan 0.000 0.876 221 L N -0.094 121.116 121.223 -0.021 0.000 2.191 221 L HA -0.116 4.257 4.340 0.056 0.000 0.212 221 L C 2.707 179.554 176.870 -0.038 0.000 1.103 221 L CA 1.121 55.951 54.840 -0.016 0.000 0.769 221 L CB -0.491 41.575 42.059 0.012 0.000 0.908 221 L HN 0.402 nan 8.230 nan 0.000 0.438 222 R N -0.012 120.463 120.500 -0.042 0.000 2.120 222 R HA -0.126 4.248 4.340 0.056 0.000 0.234 222 R C 2.543 178.803 176.300 -0.067 0.000 1.123 222 R CA 1.538 57.605 56.100 -0.055 0.000 0.975 222 R CB -0.257 30.014 30.300 -0.049 0.000 0.866 222 R HN 0.451 nan 8.270 nan 0.000 0.446 223 S N -0.278 115.385 115.700 -0.060 0.000 2.481 223 S HA 0.014 4.517 4.470 0.056 0.000 0.231 223 S C 1.797 176.344 174.600 -0.088 0.000 0.996 223 S CA 0.776 58.936 58.200 -0.065 0.000 0.942 223 S CB 0.351 63.520 63.200 -0.051 0.000 0.768 223 S HN 0.316 nan 8.310 nan 0.000 0.520 224 A N 0.496 123.256 122.820 -0.100 0.000 2.267 224 A HA 0.489 4.842 4.320 0.056 0.000 0.213 224 A C 0.727 178.179 177.584 -0.220 0.000 1.192 224 A CA -0.353 51.602 52.037 -0.136 0.000 0.851 224 A CB -0.081 18.854 19.000 -0.109 0.000 0.881 224 A HN 0.509 nan 8.150 nan 0.000 0.494 225 L N 1.925 123.021 121.223 -0.212 0.000 2.410 225 L HA 0.242 4.616 4.340 0.056 0.000 0.273 225 L C -2.365 174.268 176.870 -0.395 0.000 1.144 225 L CA -1.226 53.428 54.840 -0.310 0.000 0.863 225 L CB 0.963 42.931 42.059 -0.153 0.000 1.140 225 L HN 0.101 nan 8.230 nan 0.000 0.463 226 P HA 0.113 nan 4.420 nan 0.000 0.272 226 P C -0.767 176.373 177.300 -0.266 0.000 1.230 226 P CA -0.448 62.331 63.100 -0.535 0.000 0.788 226 P CB 0.534 31.754 31.700 -0.800 0.000 0.949 227 A N 1.583 124.331 122.820 -0.120 0.000 2.546 227 A HA 0.398 4.751 4.320 0.056 0.000 0.243 227 A C 1.502 179.145 177.584 0.100 0.000 1.063 227 A CA 0.892 52.922 52.037 -0.011 0.000 0.757 227 A CB -1.446 17.547 19.000 -0.013 0.000 0.991 227 A HN 0.888 nan 8.150 nan 0.000 0.503 228 G N 0.883 109.758 108.800 0.126 0.000 2.234 228 G HA2 -0.231 3.763 3.960 0.056 0.000 0.235 228 G HA3 -0.231 3.763 3.960 0.056 0.000 0.235 228 G C 0.015 175.059 174.900 0.240 0.000 0.997 228 G CA 0.229 45.426 45.100 0.162 0.000 0.623 228 G HN 0.753 nan 8.290 nan 0.000 0.514 229 W N 0.397 121.667 121.300 -0.050 0.000 2.215 229 W HA 0.723 5.415 4.660 0.055 0.000 0.342 229 W C 0.464 176.996 176.519 0.022 0.000 1.237 229 W CA -1.085 56.232 57.345 -0.045 0.000 1.283 229 W CB 0.196 29.580 29.460 -0.126 0.000 1.131 229 W HN 0.104 nan 8.180 nan 0.000 0.606 230 F N 3.749 123.757 119.950 0.097 0.000 2.399 230 F HA 0.633 5.194 4.527 0.056 0.000 0.334 230 F C -0.668 175.188 175.800 0.095 0.000 1.097 230 F CA -1.079 56.955 58.000 0.056 0.000 1.076 230 F CB 0.516 39.513 39.000 -0.005 0.000 1.162 230 F HN 0.143 nan 8.300 nan 0.000 0.495 231 I N 4.888 125.096 120.570 -0.604 0.000 2.656 231 I HA 0.692 4.895 4.170 0.056 0.000 0.292 231 I C -1.721 174.015 176.117 -0.634 0.000 1.144 231 I CA -0.612 60.467 61.300 -0.369 0.000 1.038 231 I CB 1.695 39.627 38.000 -0.114 0.000 1.244 231 I HN 0.777 nan 8.210 nan 0.000 0.420 232 A N 5.631 128.296 122.820 -0.257 0.000 2.319 232 A HA 0.800 5.153 4.320 0.056 0.000 0.310 232 A C -1.517 176.070 177.584 0.005 0.000 1.152 232 A CA -0.385 51.589 52.037 -0.104 0.000 0.783 232 A CB 0.897 19.974 19.000 0.128 0.000 1.184 232 A HN 0.736 nan 8.150 nan 0.000 0.474 233 D N 0.858 121.254 120.400 -0.006 0.000 2.664 233 D HA 0.758 5.431 4.640 0.056 0.000 0.292 233 D C -0.979 175.325 176.300 0.007 0.000 1.214 233 D CA -0.668 53.336 54.000 0.006 0.000 0.932 233 D CB 1.105 41.899 40.800 -0.011 0.000 1.420 233 D HN 0.340 nan 8.370 nan 0.000 0.471 234 K N -0.252 120.147 120.400 -0.002 0.000 2.571 234 K HA 0.519 4.872 4.320 0.056 0.000 0.252 234 K C -1.264 175.328 176.600 -0.012 0.000 0.956 234 K CA -0.315 55.970 56.287 -0.004 0.000 0.822 234 K CB 1.546 34.046 32.500 0.001 0.000 1.286 234 K HN 0.629 nan 8.250 nan 0.000 0.439 235 S N 1.320 117.014 115.700 -0.010 0.000 2.730 235 S HA 0.938 5.442 4.470 0.056 0.000 0.284 235 S C 0.146 174.756 174.600 0.017 0.000 1.153 235 S CA -0.371 57.823 58.200 -0.010 0.000 0.995 235 S CB 1.602 64.793 63.200 -0.016 0.000 1.058 235 S HN 0.867 nan 8.310 nan 0.000 0.552 236 G N -1.076 107.744 108.800 0.032 0.000 2.742 236 G HA2 0.707 4.700 3.960 0.056 0.000 0.296 236 G HA3 0.707 4.700 3.960 0.056 0.000 0.296 236 G C -1.368 173.565 174.900 0.056 0.000 1.436 236 G CA -0.385 44.755 45.100 0.067 0.000 0.928 236 G HN 1.145 nan 8.290 nan 0.000 0.520 237 A N -0.198 122.646 122.820 0.039 0.000 2.498 237 A HA 1.047 5.401 4.320 0.056 0.000 0.298 237 A C 0.127 177.738 177.584 0.045 0.000 1.075 237 A CA -0.076 51.980 52.037 0.032 0.000 0.714 237 A CB 2.066 21.056 19.000 -0.016 0.000 1.299 237 A HN 2.136 nan 8.150 nan 0.000 0.407 241 R N -0.078 120.443 120.500 0.035 0.000 3.416 241 R HA -0.244 4.129 4.340 0.056 0.000 0.263 241 R C 0.625 176.955 176.300 0.050 0.000 1.053 241 R CA 0.808 56.931 56.100 0.038 0.000 0.705 241 R CB -2.097 28.224 30.300 0.036 0.000 1.124 241 R HN 1.039 nan 8.270 nan 0.000 0.444 242 G N -0.863 107.965 108.800 0.047 0.000 2.155 242 G HA2 -0.378 3.615 3.960 0.056 0.000 0.257 242 G HA3 -0.378 3.615 3.960 0.056 0.000 0.257 242 G C 0.144 175.087 174.900 0.072 0.000 0.983 242 G CA 0.406 45.537 45.100 0.053 0.000 0.676 242 G HN 0.446 nan 8.290 nan 0.000 0.528 243 S N -0.308 115.441 115.700 0.082 0.000 2.533 243 S HA 0.568 5.071 4.470 0.056 0.000 0.282 243 S C 0.418 175.078 174.600 0.100 0.000 1.304 243 S CA 0.372 58.641 58.200 0.114 0.000 1.063 243 S CB 1.638 64.908 63.200 0.117 0.000 0.881 243 S HN 0.808 nan 8.310 nan 0.000 0.493 244 R N 0.884 121.455 120.500 0.118 0.000 2.668 244 R HA 0.692 5.066 4.340 0.056 0.000 0.272 244 R C -0.584 175.779 176.300 0.105 0.000 1.019 244 R CA -0.161 55.990 56.100 0.085 0.000 0.894 244 R CB 1.648 31.976 30.300 0.046 0.000 1.228 244 R HN 0.830 nan 8.270 nan 0.000 0.460 245 G N 1.958 110.791 108.800 0.055 0.000 2.576 245 G HA2 0.575 4.569 3.960 0.056 0.000 0.290 245 G HA3 0.575 4.569 3.960 0.056 0.000 0.290 245 G C -1.915 172.903 174.900 -0.136 0.000 1.442 245 G CA -0.489 44.574 45.100 -0.062 0.000 0.792 245 G HN 0.650 nan 8.290 nan 0.000 0.491 246 I N 0.405 120.799 120.570 -0.293 0.000 2.743 246 I HA 0.575 4.779 4.170 0.056 0.000 0.292 246 I C -1.054 174.906 176.117 -0.261 0.000 1.343 246 I CA -1.257 59.926 61.300 -0.195 0.000 1.038 246 I CB 1.976 39.913 38.000 -0.105 0.000 1.311 246 I HN 0.703 nan 8.210 nan 0.000 0.426 247 I N 4.740 125.219 120.570 -0.151 0.000 2.493 247 I HA 0.988 5.192 4.170 0.056 0.000 0.298 247 I C -0.756 175.343 176.117 -0.030 0.000 0.998 247 I CA -0.376 60.864 61.300 -0.100 0.000 1.137 247 I CB 1.815 39.795 38.000 -0.033 0.000 1.310 247 I HN 0.629 nan 8.210 nan 0.000 0.445 248 A N 4.229 127.049 122.820 -0.000 0.000 2.574 248 A HA 0.887 5.240 4.320 0.056 0.000 0.297 248 A C -1.223 176.418 177.584 0.094 0.000 1.062 248 A CA -0.530 51.535 52.037 0.047 0.000 0.686 248 A CB 1.689 20.718 19.000 0.049 0.000 1.285 248 A HN 1.236 nan 8.150 nan 0.000 0.403 249 A N 1.520 124.428 122.820 0.146 0.000 2.304 249 A HA 0.804 5.158 4.320 0.056 0.000 0.314 249 A C -0.490 177.277 177.584 0.305 0.000 1.187 249 A CA -0.319 51.841 52.037 0.205 0.000 0.810 249 A CB 0.278 19.406 19.000 0.213 0.000 1.183 249 A HN 2.123 nan 8.150 nan 0.000 0.487 250 L N 0.256 121.682 121.223 0.337 0.000 2.479 250 L HA 1.090 5.463 4.340 0.056 0.000 0.255 250 L C -0.220 176.861 176.870 0.351 0.000 1.026 250 L CA -0.647 54.423 54.840 0.385 0.000 0.842 250 L CB 2.055 44.316 42.059 0.337 0.000 1.444 250 L HN 1.199 nan 8.230 nan 0.000 0.409 251 G N -0.036 108.845 108.800 0.134 0.000 2.466 251 G HA2 0.547 4.541 3.960 0.056 0.000 0.291 251 G HA3 0.547 4.541 3.960 0.056 0.000 0.291 251 G C -3.430 170.910 174.900 -0.934 0.000 1.460 251 G CA -0.668 44.251 45.100 -0.300 0.000 0.791 251 G HN 0.545 nan 8.290 nan 0.000 0.505 255 G N 1.490 110.260 108.800 -0.050 0.000 2.187 255 G HA2 -0.330 3.663 3.960 0.056 0.000 0.261 255 G HA3 -0.330 3.663 3.960 0.056 0.000 0.261 255 G C 0.227 175.093 174.900 -0.058 0.000 1.000 255 G CA 0.626 45.758 45.100 0.054 0.000 0.718 255 G HN 0.293 nan 8.290 nan 0.000 0.519 256 K N 0.511 120.813 120.400 -0.165 0.000 2.371 256 K HA 0.474 4.827 4.320 0.056 0.000 0.251 256 K C -2.765 173.661 176.600 -0.291 0.000 0.934 256 K CA -2.047 54.045 56.287 -0.324 0.000 0.798 256 K CB 3.192 35.560 32.500 -0.219 0.000 1.204 256 K HN -0.002 nan 8.250 nan 0.000 0.427 257 P HA 0.045 nan 4.420 nan 0.000 0.280 257 P C -0.088 177.208 177.300 -0.008 0.000 1.244 257 P CA -0.124 62.941 63.100 -0.058 0.000 0.784 257 P CB 1.079 32.758 31.700 -0.034 0.000 0.913 258 S N 2.102 117.871 115.700 0.116 0.000 2.728 258 S HA 0.245 4.748 4.470 0.056 0.000 0.257 258 S C 0.477 175.139 174.600 0.103 0.000 1.060 258 S CA -0.515 57.741 58.200 0.095 0.000 1.126 258 S CB 0.333 63.606 63.200 0.123 0.000 1.099 258 S HN 0.391 nan 8.310 nan 0.000 0.617 259 R N 0.441 121.045 120.500 0.173 0.000 2.698 259 R HA 0.576 4.950 4.340 0.056 0.000 0.275 259 R C -1.534 174.836 176.300 0.116 0.000 1.001 259 R CA -0.617 55.528 56.100 0.076 0.000 0.896 259 R CB 1.618 31.897 30.300 -0.036 0.000 1.218 259 R HN 0.199 nan 8.270 nan 0.000 0.462 260 I N 1.927 122.521 120.570 0.042 0.000 2.359 260 I HA 0.347 4.550 4.170 0.056 0.000 0.294 260 I C -0.319 175.789 176.117 -0.015 0.000 0.987 260 I CA -0.986 60.335 61.300 0.035 0.000 1.225 260 I CB 1.961 39.969 38.000 0.013 0.000 1.366 260 I HN 0.127 nan 8.210 nan 0.000 0.466 261 V N 7.163 127.071 119.914 -0.010 0.000 2.540 261 V HA 0.473 4.626 4.120 0.056 0.000 0.302 261 V C -0.309 175.712 176.094 -0.121 0.000 1.035 261 V CA -0.635 61.611 62.300 -0.090 0.000 0.873 261 V CB 2.357 34.192 31.823 0.019 0.000 0.992 261 V HN 0.382 nan 8.190 nan 0.000 0.428 262 V N 6.167 125.953 119.914 -0.214 0.000 2.588 262 V HA 0.600 4.753 4.120 0.056 0.000 0.304 262 V C -0.606 175.318 176.094 -0.283 0.000 1.042 262 V CA -0.398 61.755 62.300 -0.243 0.000 0.877 262 V CB 1.952 33.682 31.823 -0.156 0.000 0.996 262 V HN 0.716 nan 8.190 nan 0.000 0.425 263 I N 5.016 125.367 120.570 -0.364 0.000 2.512 263 I HA 0.529 4.732 4.170 0.056 0.000 0.287 263 I C -1.491 174.344 176.117 -0.470 0.000 1.069 263 I CA -0.468 60.690 61.300 -0.238 0.000 1.056 263 I CB 2.009 39.977 38.000 -0.053 0.000 1.229 263 I HN 0.459 nan 8.210 nan 0.000 0.429 264 Y N 3.204 123.318 120.300 -0.310 0.000 2.499 264 Y HA 0.707 5.292 4.550 0.058 0.000 0.347 264 Y C 0.047 175.709 175.900 -0.397 0.000 0.987 264 Y CA -0.768 57.092 58.100 -0.399 0.000 1.044 264 Y CB 2.619 40.677 38.460 -0.669 0.000 1.245 264 Y HN 0.438 nan 8.280 nan 0.000 0.461 265 T N -0.286 114.321 114.554 0.089 0.000 2.909 265 T HA 0.699 5.083 4.350 0.056 0.000 0.299 265 T C -0.845 174.030 174.700 0.291 0.000 1.073 265 T CA -0.964 61.250 62.100 0.190 0.000 0.999 265 T CB 2.180 71.127 68.868 0.131 0.000 1.098 265 T HN 0.566 nan 8.240 nan 0.000 0.477 266 T N -0.697 114.048 114.554 0.318 0.000 2.885 266 T HA 0.582 4.966 4.350 0.056 0.000 0.322 266 T C 0.743 175.533 174.700 0.150 0.000 1.387 266 T CA 0.835 63.065 62.100 0.217 0.000 1.041 266 T CB 0.980 69.984 68.868 0.227 0.000 1.287 266 T HN 1.646 nan 8.240 nan 0.000 0.491 267 G N 1.873 110.732 108.800 0.098 0.000 2.232 267 G HA2 -0.193 3.801 3.960 0.056 0.000 0.226 267 G HA3 -0.193 3.801 3.960 0.056 0.000 0.226 267 G C 0.474 175.411 174.900 0.062 0.000 0.996 267 G CA 0.540 45.682 45.100 0.069 0.000 0.626 267 G HN 1.243 nan 8.290 nan 0.000 0.509 268 S N 0.076 115.817 115.700 0.069 0.000 2.579 268 S HA 0.446 4.949 4.470 0.056 0.000 0.275 268 S C 1.240 175.864 174.600 0.040 0.000 1.345 268 S CA 0.728 58.959 58.200 0.053 0.000 1.031 268 S CB 0.934 64.166 63.200 0.053 0.000 0.892 268 S HN 0.426 nan 8.310 nan 0.000 0.529 269 Q N 1.768 121.587 119.800 0.031 0.000 2.280 269 Q HA 0.306 4.680 4.340 0.056 0.000 0.201 269 Q C 0.474 176.486 176.000 0.021 0.000 0.890 269 Q CA -0.257 55.560 55.803 0.024 0.000 0.947 269 Q CB 0.415 29.165 28.738 0.021 0.000 1.081 269 Q HN 0.715 nan 8.270 nan 0.000 0.502 270 A N 1.406 124.239 122.820 0.022 0.000 2.332 270 A HA 0.317 4.670 4.320 0.056 0.000 0.258 270 A C 0.673 178.265 177.584 0.014 0.000 1.087 270 A CA -0.363 51.684 52.037 0.016 0.000 0.802 270 A CB 0.239 19.249 19.000 0.016 0.000 1.042 270 A HN 0.300 nan 8.150 nan 0.000 0.489 271 T N -0.562 113.997 114.554 0.009 0.000 2.802 271 T HA 0.212 4.596 4.350 0.056 0.000 0.305 271 T C 1.124 175.827 174.700 0.004 0.000 1.053 271 T CA 0.456 62.559 62.100 0.006 0.000 1.058 271 T CB 0.233 69.102 68.868 0.003 0.000 0.988 271 T HN 0.597 nan 8.240 nan 0.000 0.539 272 M N 1.063 120.664 119.600 0.001 0.000 2.082 272 M HA -0.126 4.387 4.480 0.056 0.000 0.258 272 M C 1.496 177.792 176.300 -0.006 0.000 1.069 272 M CA 1.847 57.145 55.300 -0.004 0.000 1.102 272 M CB -1.162 31.431 32.600 -0.011 0.000 1.336 272 M HN 0.733 nan 8.290 nan 0.000 0.404 273 D N -0.254 120.142 120.400 -0.006 0.000 2.178 273 D HA -0.146 4.527 4.640 0.056 0.000 0.201 273 D C 1.943 178.238 176.300 -0.008 0.000 0.980 273 D CA 1.410 55.405 54.000 -0.009 0.000 0.842 273 D CB -0.247 40.549 40.800 -0.008 0.000 0.948 273 D HN 0.590 nan 8.370 nan 0.000 0.472 274 E N 0.279 120.476 120.200 -0.005 0.000 2.072 274 E HA -0.069 4.315 4.350 0.056 0.000 0.190 274 E C 2.218 178.815 176.600 -0.004 0.000 0.982 274 E CA 0.463 56.860 56.400 -0.004 0.000 0.803 274 E CB 0.106 29.806 29.700 -0.000 0.000 0.755 274 E HN 0.122 nan 8.360 nan 0.000 0.453 275 R N 0.800 121.300 120.500 0.000 0.000 2.081 275 R HA -0.090 4.283 4.340 0.056 0.000 0.235 275 R C 2.111 178.407 176.300 -0.006 0.000 1.131 275 R CA 1.401 57.503 56.100 0.003 0.000 0.960 275 R CB -0.104 30.203 30.300 0.011 0.000 0.856 275 R HN 0.097 nan 8.270 nan 0.000 0.436 276 N N 0.363 119.057 118.700 -0.010 0.000 2.084 276 N HA -0.152 4.621 4.740 0.056 0.000 0.190 276 N C 1.708 177.206 175.510 -0.020 0.000 1.030 276 N CA 1.228 54.269 53.050 -0.016 0.000 0.849 276 N CB -0.236 38.241 38.487 -0.017 0.000 1.012 276 N HN 0.036 nan 8.380 nan 0.000 0.423 277 R N 0.901 121.390 120.500 -0.019 0.000 2.096 277 R HA -0.035 4.339 4.340 0.056 0.000 0.240 277 R C 2.114 178.398 176.300 -0.027 0.000 1.139 277 R CA 1.242 57.328 56.100 -0.023 0.000 0.952 277 R CB -0.209 30.079 30.300 -0.020 0.000 0.854 277 R HN 0.302 nan 8.270 nan 0.000 0.436 278 Q N -0.258 119.526 119.800 -0.026 0.000 2.172 278 Q HA -0.039 4.335 4.340 0.056 0.000 0.200 278 Q C 2.238 178.213 176.000 -0.041 0.000 0.964 278 Q CA 1.198 56.980 55.803 -0.035 0.000 0.855 278 Q CB -0.021 28.698 28.738 -0.031 0.000 0.918 278 Q HN 0.422 nan 8.270 nan 0.000 0.444 279 I N 0.546 121.098 120.570 -0.031 0.000 2.252 279 I HA -0.217 3.986 4.170 0.056 0.000 0.245 279 I C 2.267 178.369 176.117 -0.025 0.000 1.102 279 I CA 0.973 62.257 61.300 -0.028 0.000 1.385 279 I CB -0.318 37.667 38.000 -0.024 0.000 1.064 279 I HN 0.041 nan 8.210 nan 0.000 0.414 280 A N 0.268 123.071 122.820 -0.029 0.000 1.930 280 A HA -0.163 4.191 4.320 0.056 0.000 0.217 280 A C 2.205 179.766 177.584 -0.037 0.000 1.175 280 A CA 1.313 53.331 52.037 -0.032 0.000 0.627 280 A CB -0.346 18.633 19.000 -0.036 0.000 0.815 280 A HN 0.310 nan 8.150 nan 0.000 0.443 281 E N 0.025 120.200 120.200 -0.041 0.000 2.150 281 E HA -0.113 4.271 4.350 0.056 0.000 0.193 281 E C 1.921 178.491 176.600 -0.050 0.000 0.985 281 E CA 0.834 57.207 56.400 -0.046 0.000 0.814 281 E CB -0.347 29.325 29.700 -0.047 0.000 0.752 281 E HN 0.747 nan 8.360 nan 0.000 0.466 282 I N 0.672 121.207 120.570 -0.060 0.000 2.252 282 I HA -0.172 4.031 4.170 0.056 0.000 0.245 282 I C 2.503 178.612 176.117 -0.013 0.000 1.102 282 I CA 1.200 62.451 61.300 -0.081 0.000 1.385 282 I CB -0.592 37.339 38.000 -0.116 0.000 1.064 282 I HN 0.104 nan 8.210 nan 0.000 0.414 283 G N 0.716 109.525 108.800 0.015 0.000 2.446 283 G HA2 -0.290 3.704 3.960 0.056 0.000 0.217 283 G HA3 -0.290 3.704 3.960 0.056 0.000 0.217 283 G C 1.867 176.773 174.900 0.010 0.000 1.168 283 G CA 0.900 46.025 45.100 0.041 0.000 0.771 283 G HN 0.495 nan 8.290 nan 0.000 0.551 284 A N 0.352 123.153 122.820 -0.031 0.000 1.940 284 A HA -0.029 4.324 4.320 0.056 0.000 0.219 284 A C 2.637 180.199 177.584 -0.036 0.000 1.176 284 A CA 2.418 54.419 52.037 -0.060 0.000 0.631 284 A CB -0.666 18.295 19.000 -0.066 0.000 0.814 284 A HN 0.461 nan 8.150 nan 0.000 0.446 285 S N -0.349 115.355 115.700 0.007 0.000 2.377 285 S HA -0.080 4.424 4.470 0.056 0.000 0.223 285 S C 1.971 176.669 174.600 0.163 0.000 1.030 285 S CA 1.245 59.488 58.200 0.071 0.000 0.970 285 S CB -0.577 62.664 63.200 0.069 0.000 0.830 285 S HN 0.745 nan 8.310 nan 0.000 0.473 286 L N -0.034 121.288 121.223 0.166 0.000 2.141 286 L HA 0.253 4.626 4.340 0.056 0.000 0.209 286 L C 2.035 179.124 176.870 0.365 0.000 1.094 286 L CA 1.526 56.537 54.840 0.284 0.000 0.763 286 L CB -0.598 41.655 42.059 0.324 0.000 0.908 286 L HN 0.254 nan 8.230 nan 0.000 0.437 287 I N -0.049 120.644 120.570 0.205 0.000 2.406 287 I HA -0.164 4.039 4.170 0.056 0.000 0.249 287 I C 2.729 178.877 176.117 0.050 0.000 1.122 287 I CA 1.148 62.514 61.300 0.110 0.000 1.431 287 I CB -0.211 37.649 38.000 -0.234 0.000 1.087 287 I HN 0.337 nan 8.210 nan 0.000 0.424 288 K N 0.328 120.684 120.400 -0.073 0.000 2.103 288 K HA -0.204 4.150 4.320 0.056 0.000 0.207 288 K C 1.332 177.775 176.600 -0.263 0.000 1.048 288 K CA 1.447 57.595 56.287 -0.231 0.000 0.930 288 K CB -0.026 32.234 32.500 -0.400 0.000 0.716 288 K HN 0.386 nan 8.250 nan 0.000 0.444 289 H N -0.719 118.395 119.070 0.074 0.000 2.568 289 H HA -0.010 4.579 4.556 0.055 0.000 0.302 289 H C 0.153 175.598 175.328 0.195 0.000 1.065 289 H CA -0.329 55.736 56.048 0.029 0.000 1.140 289 H CB -0.331 29.370 29.762 -0.102 0.000 1.474 289 H HN 0.328 nan 8.280 nan 0.000 0.545 290 W N 0.000 121.393 121.300 0.155 0.000 2.388 290 W HA 0.000 4.693 4.660 0.055 0.000 0.303 290 W CA 0.000 57.463 57.345 0.196 0.000 1.226 290 W CB 0.000 29.637 29.460 0.295 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535