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 3cmz_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPAA MATTLRKLLT GELLTPASRQ 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 0.000 175.296 175.328 -0.053 0.000 0.993 26 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 26 H CB 0.000 29.721 29.762 -0.068 0.000 1.292 27 P HA -0.080 nan 4.420 nan 0.000 0.226 27 P C 0.982 178.298 177.300 0.026 0.000 1.153 27 P CA 0.736 63.814 63.100 -0.036 0.000 0.777 27 P CB 0.470 32.110 31.700 -0.100 0.000 0.794 28 E N -0.131 120.139 120.200 0.117 0.000 2.160 28 E HA -0.105 4.244 4.350 -0.002 0.000 0.195 28 E C 1.779 178.334 176.600 -0.074 0.000 0.991 28 E CA 1.329 57.678 56.400 -0.086 0.000 0.810 28 E CB -1.027 28.353 29.700 -0.532 0.000 0.742 28 E HN 0.293 nan 8.360 nan 0.000 0.466 29 T N 1.532 116.065 114.554 -0.035 0.000 2.904 29 T HA -0.022 4.326 4.350 -0.002 0.000 0.267 29 T C 2.070 176.661 174.700 -0.182 0.000 1.059 29 T CA 0.460 62.518 62.100 -0.069 0.000 1.137 29 T CB -0.059 68.808 68.868 -0.002 0.000 0.879 29 T HN 0.102 nan 8.240 nan 0.000 0.467 30 L N 0.712 121.877 121.223 -0.096 0.000 2.093 30 L HA -0.066 4.272 4.340 -0.002 0.000 0.208 30 L C 2.612 179.386 176.870 -0.161 0.000 1.085 30 L CA 0.658 55.431 54.840 -0.110 0.000 0.755 30 L CB -0.757 41.341 42.059 0.065 0.000 0.904 30 L HN 0.135 nan 8.230 nan 0.000 0.435 31 V N 0.018 119.876 119.914 -0.094 0.000 2.278 31 V HA -0.338 3.780 4.120 -0.002 0.000 0.251 31 V C 2.611 178.624 176.094 -0.136 0.000 1.062 31 V CA 1.758 64.005 62.300 -0.088 0.000 1.038 31 V CB -0.564 31.231 31.823 -0.047 0.000 0.646 31 V HN 0.416 nan 8.190 nan 0.000 0.447 32 K N -0.274 120.033 120.400 -0.155 0.000 2.148 32 K HA -0.025 4.294 4.320 -0.002 0.000 0.204 32 K C 2.056 178.510 176.600 -0.244 0.000 1.050 32 K CA 0.954 57.140 56.287 -0.168 0.000 0.942 32 K CB -0.844 31.568 32.500 -0.147 0.000 0.724 32 K HN 0.438 nan 8.250 nan 0.000 0.446 33 V N 1.955 121.650 119.914 -0.366 0.000 2.307 33 V HA -0.186 3.933 4.120 -0.002 0.000 0.245 33 V C 2.558 178.340 176.094 -0.521 0.000 1.045 33 V CA 1.505 63.509 62.300 -0.493 0.000 1.024 33 V CB -0.345 31.066 31.823 -0.687 0.000 0.651 33 V HN 0.285 nan 8.190 nan 0.000 0.449 34 K N 0.043 120.129 120.400 -0.524 0.000 2.057 34 K HA -0.237 4.081 4.320 -0.002 0.000 0.207 34 K C 1.957 178.456 176.600 -0.167 0.000 1.049 34 K CA 1.927 58.009 56.287 -0.342 0.000 0.931 34 K CB -0.471 31.917 32.500 -0.187 0.000 0.714 34 K HN 0.502 nan 8.250 nan 0.000 0.440 35 D N 0.239 120.551 120.400 -0.146 0.000 2.104 35 D HA -0.141 4.497 4.640 -0.002 0.000 0.194 35 D C 1.657 177.907 176.300 -0.084 0.000 0.994 35 D CA 1.741 55.686 54.000 -0.092 0.000 0.830 35 D CB -0.056 40.693 40.800 -0.084 0.000 0.959 35 D HN 0.253 nan 8.370 nan 0.000 0.452 36 A N 0.566 123.317 122.820 -0.115 0.000 1.908 36 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 36 A C 2.141 179.694 177.584 -0.052 0.000 1.181 36 A CA 1.743 53.729 52.037 -0.085 0.000 0.627 36 A CB -0.668 18.267 19.000 -0.108 0.000 0.818 36 A HN 0.332 nan 8.150 nan 0.000 0.445 37 E N -0.254 119.906 120.200 -0.067 0.000 2.058 37 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 37 E C 1.548 178.157 176.600 0.014 0.000 0.997 37 E CA 1.441 57.841 56.400 -0.001 0.000 0.801 37 E CB -0.290 29.426 29.700 0.026 0.000 0.746 37 E HN 0.553 nan 8.360 nan 0.000 0.450 38 D N 0.310 120.708 120.400 -0.004 0.000 2.117 38 D HA -0.140 4.498 4.640 -0.002 0.000 0.198 38 D C 1.984 178.285 176.300 0.002 0.000 0.982 38 D CA 1.005 55.007 54.000 0.004 0.000 0.828 38 D CB -0.178 40.619 40.800 -0.005 0.000 0.967 38 D HN 0.045 nan 8.370 nan 0.000 0.464 39 Q N -0.323 119.472 119.800 -0.009 0.000 2.172 39 Q HA 0.096 4.435 4.340 -0.002 0.000 0.200 39 Q C 1.980 177.981 176.000 0.002 0.000 0.964 39 Q CA 0.680 56.479 55.803 -0.007 0.000 0.855 39 Q CB 0.134 28.862 28.738 -0.018 0.000 0.918 39 Q HN 0.268 nan 8.270 nan 0.000 0.444 40 L N -2.029 119.198 121.223 0.008 0.000 2.513 40 L HA 0.269 4.607 4.340 -0.002 0.000 0.222 40 L C 0.993 177.881 176.870 0.030 0.000 1.096 40 L CA 0.362 55.214 54.840 0.019 0.000 0.857 40 L CB -0.004 42.071 42.059 0.026 0.000 1.026 40 L HN 0.393 nan 8.230 nan 0.000 0.469 41 G N 1.224 110.043 108.800 0.031 0.000 2.273 41 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.280 41 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.280 41 G C 0.088 175.019 174.900 0.052 0.000 1.047 41 G CA 0.392 45.515 45.100 0.037 0.000 0.869 41 G HN 0.579 nan 8.290 nan 0.000 0.502 42 A N -0.918 121.944 122.820 0.069 0.000 2.587 42 A HA 0.878 5.196 4.320 -0.002 0.000 0.293 42 A C 0.120 177.788 177.584 0.141 0.000 1.087 42 A CA -0.747 51.349 52.037 0.097 0.000 0.692 42 A CB 1.096 20.156 19.000 0.099 0.000 1.291 42 A HN 0.505 nan 8.150 nan 0.000 0.407 43 R N 0.007 120.620 120.500 0.189 0.000 2.490 43 R HA 0.510 4.848 4.340 -0.002 0.000 0.280 43 R C -1.014 175.528 176.300 0.402 0.000 1.077 43 R CA -0.217 56.061 56.100 0.296 0.000 1.065 43 R CB 0.942 31.413 30.300 0.285 0.000 1.003 43 R HN 0.370 nan 8.270 nan 0.000 0.470 44 V N 1.574 121.724 119.914 0.394 0.000 2.531 44 V HA 0.471 4.589 4.120 -0.002 0.000 0.301 44 V C 0.287 176.565 176.094 0.307 0.000 1.034 44 V CA -0.823 61.626 62.300 0.248 0.000 0.865 44 V CB 2.045 33.908 31.823 0.067 0.000 0.995 44 V HN 0.963 nan 8.190 nan 0.000 0.424 45 G N 2.676 111.398 108.800 -0.130 0.000 2.371 45 G HA2 0.626 4.585 3.960 -0.002 0.000 0.326 45 G HA3 0.626 4.585 3.960 -0.002 0.000 0.326 45 G C -1.840 173.099 174.900 0.065 0.000 1.127 45 G CA -0.422 44.632 45.100 -0.077 0.000 0.885 45 G HN 0.645 nan 8.290 nan 0.000 0.477 46 Y N 2.024 122.363 120.300 0.065 0.000 2.441 46 Y HA 0.630 5.179 4.550 -0.001 0.000 0.334 46 Y C -1.565 174.375 175.900 0.068 0.000 1.061 46 Y CA -1.547 56.578 58.100 0.042 0.000 1.032 46 Y CB 1.619 40.118 38.460 0.064 0.000 1.266 46 Y HN 0.389 nan 8.280 nan 0.000 0.441 47 I N 5.246 125.375 120.570 -0.735 0.000 2.619 47 I HA 0.348 4.517 4.170 -0.002 0.000 0.292 47 I C -0.969 174.666 176.117 -0.803 0.000 1.100 47 I CA -0.793 60.139 61.300 -0.613 0.000 1.043 47 I CB 2.103 39.960 38.000 -0.238 0.000 1.239 47 I HN 0.742 nan 8.210 nan 0.000 0.420 48 E N 5.959 125.819 120.200 -0.566 0.000 2.191 48 E HA 0.565 4.914 4.350 -0.002 0.000 0.263 48 E C -1.953 174.551 176.600 -0.161 0.000 0.881 48 E CA -0.638 55.594 56.400 -0.279 0.000 0.757 48 E CB 2.410 32.037 29.700 -0.122 0.000 1.147 48 E HN 0.474 nan 8.360 nan 0.000 0.414 49 L N 4.129 125.283 121.223 -0.115 0.000 2.386 49 L HA 0.365 4.704 4.340 -0.002 0.000 0.271 49 L C -0.720 176.106 176.870 -0.073 0.000 0.993 49 L CA -0.600 54.190 54.840 -0.084 0.000 0.819 49 L CB 1.790 43.812 42.059 -0.062 0.000 1.294 49 L HN 0.496 nan 8.230 nan 0.000 0.414 50 D N 3.405 123.759 120.400 -0.076 0.000 2.371 50 D HA 0.003 4.641 4.640 -0.002 0.000 0.256 50 D C 0.922 177.197 176.300 -0.040 0.000 1.193 50 D CA -0.106 53.851 54.000 -0.073 0.000 0.881 50 D CB 1.396 42.151 40.800 -0.075 0.000 1.143 50 D HN 0.604 nan 8.370 nan 0.000 0.473 51 L N 5.823 127.034 121.223 -0.021 0.000 2.046 51 L HA -0.154 4.184 4.340 -0.002 0.000 0.208 51 L C 1.768 178.628 176.870 -0.017 0.000 1.077 51 L CA 1.713 56.550 54.840 -0.005 0.000 0.747 51 L CB -0.899 41.169 42.059 0.015 0.000 0.896 51 L HN 0.474 nan 8.230 nan 0.000 0.432 52 N N -0.973 117.713 118.700 -0.023 0.000 2.062 52 N HA -0.194 4.544 4.740 -0.002 0.000 0.191 52 N C 2.001 177.494 175.510 -0.028 0.000 1.042 52 N CA 1.970 55.004 53.050 -0.027 0.000 0.845 52 N CB -0.288 38.182 38.487 -0.028 0.000 1.024 52 N HN 0.511 nan 8.380 nan 0.000 0.424 53 S N -1.654 114.027 115.700 -0.032 0.000 2.446 53 S HA 0.174 4.643 4.470 -0.002 0.000 0.225 53 S C 1.565 176.146 174.600 -0.033 0.000 1.016 53 S CA 0.926 59.106 58.200 -0.032 0.000 0.943 53 S CB -0.426 62.753 63.200 -0.035 0.000 0.786 53 S HN 0.658 nan 8.310 nan 0.000 0.508 54 G N 1.191 109.970 108.800 -0.035 0.000 2.148 54 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.254 54 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.254 54 G C -0.031 174.844 174.900 -0.040 0.000 0.981 54 G CA 0.466 45.545 45.100 -0.035 0.000 0.670 54 G HN 0.836 nan 8.290 nan 0.000 0.528 55 K N 0.630 121.004 120.400 -0.044 0.000 2.322 55 K HA 0.504 4.823 4.320 -0.002 0.000 0.283 55 K C 0.908 177.476 176.600 -0.053 0.000 1.042 55 K CA -0.734 55.525 56.287 -0.045 0.000 0.958 55 K CB 0.160 32.634 32.500 -0.045 0.000 0.984 55 K HN 0.224 nan 8.250 nan 0.000 0.473 56 I N 7.284 127.824 120.570 -0.050 0.000 2.494 56 I HA -0.101 4.068 4.170 -0.002 0.000 0.289 56 I C 1.086 177.171 176.117 -0.053 0.000 1.106 56 I CA 0.048 61.314 61.300 -0.056 0.000 1.369 56 I CB 0.408 38.381 38.000 -0.046 0.000 1.410 56 I HN 0.736 nan 8.210 nan 0.000 0.523 57 L N 4.868 126.052 121.223 -0.065 0.000 2.095 57 L HA 0.063 4.402 4.340 -0.002 0.000 0.204 57 L C 0.689 177.550 176.870 -0.016 0.000 1.080 57 L CA 1.044 55.852 54.840 -0.053 0.000 0.759 57 L CB -0.147 41.865 42.059 -0.078 0.000 0.914 57 L HN 0.584 nan 8.230 nan 0.000 0.439 58 E N -0.923 119.273 120.200 -0.006 0.000 2.392 58 E HA 0.466 4.815 4.350 -0.002 0.000 0.279 58 E C -1.281 175.354 176.600 0.057 0.000 0.964 58 E CA -0.422 56.026 56.400 0.081 0.000 0.777 58 E CB 2.105 31.937 29.700 0.220 0.000 1.249 58 E HN 0.016 nan 8.360 nan 0.000 0.449 59 S N 1.764 117.564 115.700 0.167 0.000 2.537 59 S HA 0.766 5.235 4.470 -0.002 0.000 0.271 59 S C -1.757 173.037 174.600 0.322 0.000 1.148 59 S CA -0.802 57.499 58.200 0.169 0.000 0.868 59 S CB 0.692 63.924 63.200 0.054 0.000 1.115 59 S HN 0.383 nan 8.310 nan 0.000 0.461 60 F N 2.706 122.760 119.950 0.174 0.000 2.653 60 F HA 0.577 5.104 4.527 -0.001 0.000 0.327 60 F C 0.222 176.117 175.800 0.159 0.000 1.195 60 F CA -0.407 57.690 58.000 0.162 0.000 0.993 60 F CB 1.612 40.722 39.000 0.184 0.000 1.259 60 F HN 0.937 nan 8.300 nan 0.000 0.478 61 R N 3.921 124.367 120.500 -0.091 0.000 3.251 61 R HA -0.160 4.178 4.340 -0.002 0.000 0.249 61 R C -2.255 174.148 176.300 0.171 0.000 0.949 61 R CA 0.579 56.723 56.100 0.075 0.000 0.645 61 R CB -1.308 29.160 30.300 0.279 0.000 1.065 61 R HN 0.440 nan 8.270 nan 0.000 0.452 62 P HA -0.156 nan 4.420 nan 0.000 0.221 62 P C 0.302 177.661 177.300 0.097 0.000 1.150 62 P CA 1.270 64.423 63.100 0.090 0.000 0.800 62 P CB 0.271 31.994 31.700 0.038 0.000 0.787 63 E N -0.415 119.832 120.200 0.078 0.000 2.569 63 E HA 0.145 4.493 4.350 -0.002 0.000 0.205 63 E C -0.027 176.612 176.600 0.064 0.000 1.006 63 E CA -0.155 56.282 56.400 0.062 0.000 0.985 63 E CB 0.371 30.086 29.700 0.025 0.000 1.060 63 E HN 0.427 nan 8.360 nan 0.000 0.460 64 E N 1.114 121.386 120.200 0.121 0.000 2.242 64 E HA 0.317 4.665 4.350 -0.002 0.000 0.275 64 E C -0.204 176.423 176.600 0.044 0.000 1.002 64 E CA -0.549 55.881 56.400 0.050 0.000 0.841 64 E CB 1.527 31.248 29.700 0.036 0.000 1.109 64 E HN -0.033 nan 8.360 nan 0.000 0.394 65 R N 1.729 122.149 120.500 -0.133 0.000 2.390 65 R HA 0.375 4.713 4.340 -0.002 0.000 0.291 65 R C -0.822 175.238 176.300 -0.399 0.000 1.070 65 R CA -0.011 56.009 56.100 -0.134 0.000 1.014 65 R CB 0.513 30.745 30.300 -0.112 0.000 1.007 65 R HN 0.322 nan 8.270 nan 0.000 0.466 66 F N 2.559 122.425 119.950 -0.140 0.000 2.576 66 F HA 0.369 4.894 4.527 -0.003 0.000 0.313 66 F C -2.004 173.626 175.800 -0.283 0.000 1.078 66 F CA -2.839 55.042 58.000 -0.198 0.000 0.921 66 F CB 1.952 40.780 39.000 -0.287 0.000 1.232 66 F HN 0.319 nan 8.300 nan 0.000 0.459 67 P HA 0.192 nan 4.420 nan 0.000 0.268 67 P C 0.386 177.628 177.300 -0.098 0.000 1.204 67 P CA 0.120 63.197 63.100 -0.038 0.000 0.768 67 P CB 0.625 32.346 31.700 0.033 0.000 0.842 68 M N 2.012 121.579 119.600 -0.056 0.000 2.254 68 M HA -0.075 4.403 4.480 -0.002 0.000 0.265 68 M C 0.961 177.419 176.300 0.262 0.000 1.066 68 M CA 1.306 56.654 55.300 0.079 0.000 1.123 68 M CB -0.465 32.231 32.600 0.161 0.000 1.388 68 M HN 0.423 nan 8.290 nan 0.000 0.425 69 M N -1.632 118.086 119.600 0.197 0.000 7.319 69 M HA -0.362 4.116 4.480 -0.002 0.000 0.116 69 M C 1.036 177.547 176.300 0.352 0.000 0.480 69 M CA 1.215 56.651 55.300 0.227 0.000 1.311 69 M CB -1.397 31.324 32.600 0.201 0.000 0.421 69 M HN 0.012 nan 8.290 nan 0.000 0.290 70 S N -0.060 115.800 115.700 0.266 0.000 2.547 70 S HA -0.069 4.400 4.470 -0.002 0.000 0.235 70 S C 1.596 176.252 174.600 0.094 0.000 0.980 70 S CA 1.374 59.691 58.200 0.194 0.000 0.941 70 S CB -0.732 62.531 63.200 0.105 0.000 0.763 70 S HN 0.778 nan 8.310 nan 0.000 0.532 71 T N 0.282 114.951 114.554 0.192 0.000 2.962 71 T HA -0.136 4.213 4.350 -0.002 0.000 0.270 71 T C 1.578 176.365 174.700 0.145 0.000 1.088 71 T CA 0.944 63.141 62.100 0.161 0.000 1.127 71 T CB -0.818 68.207 68.868 0.262 0.000 0.883 71 T HN 0.565 nan 8.240 nan 0.000 0.493 72 F N 2.046 122.055 119.950 0.099 0.000 2.307 72 F HA 0.179 4.704 4.527 -0.003 0.000 0.301 72 F C 1.896 177.720 175.800 0.040 0.000 1.076 72 F CA 0.536 58.575 58.000 0.065 0.000 1.383 72 F CB -0.490 38.529 39.000 0.032 0.000 1.055 72 F HN 0.052 nan 8.300 nan 0.000 0.526 73 K N 0.715 120.571 120.400 -0.906 0.000 2.211 73 K HA -0.044 4.275 4.320 -0.002 0.000 0.203 73 K C 2.041 178.438 176.600 -0.337 0.000 1.050 73 K CA 1.131 56.903 56.287 -0.858 0.000 0.945 73 K CB -0.265 31.848 32.500 -0.646 0.000 0.732 73 K HN 0.277 nan 8.250 nan 0.000 0.451 74 V N 1.855 121.675 119.914 -0.158 0.000 2.295 74 V HA -0.245 3.873 4.120 -0.002 0.000 0.246 74 V C 2.105 178.219 176.094 0.033 0.000 1.049 74 V CA 1.638 63.932 62.300 -0.011 0.000 1.024 74 V CB -0.428 31.422 31.823 0.045 0.000 0.648 74 V HN 0.282 nan 8.190 nan 0.000 0.447 75 L N -0.783 120.475 121.223 0.058 0.000 2.093 75 L HA -0.153 4.185 4.340 -0.002 0.000 0.208 75 L C 2.490 179.400 176.870 0.067 0.000 1.085 75 L CA 1.077 56.003 54.840 0.144 0.000 0.755 75 L CB -0.785 41.406 42.059 0.220 0.000 0.904 75 L HN 0.339 nan 8.230 nan 0.000 0.435 76 L N 0.157 121.378 121.223 -0.002 0.000 1.990 76 L HA -0.242 4.097 4.340 -0.002 0.000 0.213 76 L C 2.464 179.265 176.870 -0.115 0.000 1.072 76 L CA 1.962 56.764 54.840 -0.062 0.000 0.755 76 L CB -0.733 41.245 42.059 -0.135 0.000 0.889 76 L HN 0.251 nan 8.230 nan 0.000 0.432 77 c N 0.121 118.666 118.600 -0.092 0.000 2.448 77 c HA 0.068 4.636 4.570 -0.002 0.000 0.280 77 c C 2.724 176.845 174.090 0.052 0.000 1.398 77 c CA 0.310 56.625 56.329 -0.024 0.000 1.774 77 c CB -1.900 40.600 42.510 -0.015 0.000 1.888 77 c HN 0.790 nan 8.230 nan 0.000 0.519 78 G N 0.689 109.509 108.800 0.034 0.000 2.404 78 G HA2 -0.041 3.917 3.960 -0.002 0.000 0.215 78 G HA3 -0.041 3.917 3.960 -0.002 0.000 0.215 78 G C 1.892 176.675 174.900 -0.194 0.000 1.174 78 G CA 0.962 46.096 45.100 0.057 0.000 0.780 78 G HN 0.571 nan 8.290 nan 0.000 0.537 79 A N 0.175 122.632 122.820 -0.605 0.000 1.908 79 A HA 0.043 4.361 4.320 -0.002 0.000 0.218 79 A C 2.616 179.928 177.584 -0.453 0.000 1.181 79 A CA 1.898 53.254 52.037 -1.135 0.000 0.627 79 A CB -0.683 17.698 19.000 -1.031 0.000 0.818 79 A HN 0.262 nan 8.150 nan 0.000 0.445 80 V N 0.074 119.851 119.914 -0.229 0.000 2.255 80 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 80 V C 2.565 178.643 176.094 -0.026 0.000 1.051 80 V CA 2.112 64.358 62.300 -0.090 0.000 1.018 80 V CB -0.785 31.015 31.823 -0.039 0.000 0.641 80 V HN 0.583 nan 8.190 nan 0.000 0.445 81 L N -0.051 121.184 121.223 0.019 0.000 2.141 81 L HA -0.148 4.190 4.340 -0.002 0.000 0.209 81 L C 2.697 179.591 176.870 0.039 0.000 1.094 81 L CA 1.632 56.507 54.840 0.058 0.000 0.763 81 L CB -0.628 41.484 42.059 0.087 0.000 0.908 81 L HN 0.404 nan 8.230 nan 0.000 0.437 82 S N 0.105 115.817 115.700 0.020 0.000 2.368 82 S HA -0.193 4.276 4.470 -0.002 0.000 0.225 82 S C 2.152 176.784 174.600 0.053 0.000 1.030 82 S CA 1.300 59.548 58.200 0.081 0.000 0.999 82 S CB -0.045 63.266 63.200 0.185 0.000 0.844 82 S HN 0.353 nan 8.310 nan 0.000 0.459 83 R N 0.029 120.531 120.500 0.005 0.000 2.075 83 R HA 0.010 4.349 4.340 -0.002 0.000 0.232 83 R C 2.314 178.629 176.300 0.026 0.000 1.126 83 R CA 1.419 57.528 56.100 0.015 0.000 0.963 83 R CB -0.632 29.663 30.300 -0.007 0.000 0.858 83 R HN 0.304 nan 8.270 nan 0.000 0.435 84 V N 1.751 121.682 119.914 0.028 0.000 2.287 84 V HA -0.282 3.836 4.120 -0.002 0.000 0.248 84 V C 1.567 177.680 176.094 0.031 0.000 1.053 84 V CA 2.064 64.384 62.300 0.033 0.000 1.027 84 V CB -0.466 31.384 31.823 0.044 0.000 0.646 84 V HN 0.281 nan 8.190 nan 0.000 0.447 85 D N 0.543 120.965 120.400 0.035 0.000 2.133 85 D HA -0.157 4.481 4.640 -0.002 0.000 0.195 85 D C 1.927 178.248 176.300 0.035 0.000 0.997 85 D CA 1.836 55.857 54.000 0.035 0.000 0.840 85 D CB -0.288 40.539 40.800 0.045 0.000 0.947 85 D HN 0.497 nan 8.370 nan 0.000 0.452 86 A N -0.825 122.019 122.820 0.041 0.000 2.251 86 A HA 0.447 4.766 4.320 -0.002 0.000 0.209 86 A C 1.699 179.302 177.584 0.032 0.000 1.187 86 A CA 0.998 53.058 52.037 0.039 0.000 0.823 86 A CB -0.127 18.902 19.000 0.049 0.000 0.846 86 A HN 0.262 nan 8.150 nan 0.000 0.486 87 G N -1.003 107.814 108.800 0.029 0.000 2.157 87 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.248 87 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.248 87 G C 0.622 175.537 174.900 0.026 0.000 0.979 87 G CA 0.568 45.683 45.100 0.025 0.000 0.650 87 G HN 0.587 nan 8.290 nan 0.000 0.529 88 Q N -0.696 119.120 119.800 0.028 0.000 2.356 88 Q HA 0.365 4.704 4.340 -0.002 0.000 0.205 88 Q C 0.699 176.714 176.000 0.025 0.000 0.901 88 Q CA 0.960 56.779 55.803 0.027 0.000 0.938 88 Q CB 0.684 29.440 28.738 0.029 0.000 1.081 88 Q HN 0.511 nan 8.270 nan 0.000 0.517 89 E N 0.293 120.508 120.200 0.025 0.000 2.390 89 E HA 0.268 4.617 4.350 -0.002 0.000 0.277 89 E C -1.763 174.854 176.600 0.029 0.000 0.939 89 E CA -0.555 55.860 56.400 0.025 0.000 0.769 89 E CB 1.473 31.186 29.700 0.021 0.000 1.251 89 E HN -0.174 nan 8.360 nan 0.000 0.450 90 Q N 2.457 122.275 119.800 0.031 0.000 2.330 90 Q HA 0.431 4.770 4.340 -0.002 0.000 0.269 90 Q C 0.392 176.417 176.000 0.041 0.000 1.022 90 Q CA -0.293 55.530 55.803 0.033 0.000 0.796 90 Q CB 1.852 30.607 28.738 0.028 0.000 1.271 90 Q HN 0.663 nan 8.270 nan 0.000 0.450 91 L N 0.729 121.984 121.223 0.054 0.000 2.187 91 L HA -0.142 4.197 4.340 -0.002 0.000 0.213 91 L C 1.549 178.452 176.870 0.055 0.000 1.100 91 L CA 1.584 56.470 54.840 0.078 0.000 0.765 91 L CB -0.053 42.071 42.059 0.108 0.000 0.904 91 L HN 0.914 nan 8.230 nan 0.000 0.437 92 G N -0.901 107.922 108.800 0.038 0.000 2.985 92 G HA2 -0.044 3.914 3.960 -0.002 0.000 0.209 92 G HA3 -0.044 3.914 3.960 -0.002 0.000 0.209 92 G C 0.739 175.647 174.900 0.014 0.000 1.165 92 G CA -0.453 44.662 45.100 0.024 0.000 0.776 92 G HN 0.154 nan 8.290 nan 0.000 0.541 93 R N 0.874 121.383 120.500 0.016 0.000 2.401 93 R HA 0.275 4.614 4.340 -0.002 0.000 0.299 93 R C 0.267 176.563 176.300 -0.007 0.000 1.064 93 R CA -0.611 55.497 56.100 0.014 0.000 1.000 93 R CB 0.365 30.678 30.300 0.022 0.000 0.973 93 R HN 0.136 nan 8.270 nan 0.000 0.438 94 R N 4.983 125.471 120.500 -0.021 0.000 2.298 94 R HA 0.202 4.541 4.340 -0.002 0.000 0.310 94 R C -0.612 175.616 176.300 -0.119 0.000 1.068 94 R CA -0.210 55.831 56.100 -0.099 0.000 0.957 94 R CB 0.545 30.758 30.300 -0.145 0.000 1.003 94 R HN 0.569 nan 8.270 nan 0.000 0.454 95 I N 4.833 125.327 120.570 -0.127 0.000 2.359 95 I HA 0.250 4.418 4.170 -0.002 0.000 0.294 95 I C 0.148 176.209 176.117 -0.094 0.000 0.987 95 I CA -0.736 60.542 61.300 -0.036 0.000 1.225 95 I CB 1.303 39.328 38.000 0.041 0.000 1.366 95 I HN 0.558 nan 8.210 nan 0.000 0.466 96 H N 6.006 125.159 119.070 0.137 0.000 2.502 96 H HA 0.542 5.097 4.556 -0.002 0.000 0.338 96 H C -1.167 174.275 175.328 0.191 0.000 1.155 96 H CA -0.276 55.821 56.048 0.081 0.000 1.237 96 H CB 2.047 31.809 29.762 0.001 0.000 1.534 96 H HN 0.546 nan 8.280 nan 0.000 0.523 97 Y N -1.438 118.937 120.300 0.124 0.000 2.725 97 Y HA 0.499 5.048 4.550 -0.002 0.000 0.333 97 Y C -0.881 175.053 175.900 0.057 0.000 1.242 97 Y CA -1.148 56.993 58.100 0.070 0.000 1.059 97 Y CB 0.780 39.264 38.460 0.040 0.000 1.306 97 Y HN 0.612 nan 8.280 nan 0.000 0.454 98 S N -0.652 115.158 115.700 0.184 0.000 2.740 98 S HA 0.310 4.778 4.470 -0.002 0.000 0.300 98 S C 0.410 175.089 174.600 0.132 0.000 1.147 98 S CA -0.442 57.801 58.200 0.072 0.000 0.871 98 S CB 1.837 65.061 63.200 0.039 0.000 1.173 98 S HN 0.864 nan 8.310 nan 0.000 0.510 99 Q N 1.003 120.844 119.800 0.067 0.000 2.248 99 Q HA -0.153 4.186 4.340 -0.002 0.000 0.208 99 Q C 1.344 177.378 176.000 0.057 0.000 0.984 99 Q CA 2.441 58.282 55.803 0.063 0.000 0.875 99 Q CB -0.929 27.828 28.738 0.031 0.000 0.910 99 Q HN 0.807 nan 8.270 nan 0.000 0.433 100 N N -0.273 118.457 118.700 0.049 0.000 2.289 100 N HA -0.121 4.617 4.740 -0.002 0.000 0.184 100 N C 0.839 176.367 175.510 0.031 0.000 1.016 100 N CA 1.190 54.257 53.050 0.029 0.000 0.872 100 N CB 0.063 38.560 38.487 0.017 0.000 0.973 100 N HN 0.310 nan 8.380 nan 0.000 0.433 101 D N 0.445 120.886 120.400 0.068 0.000 2.271 101 D HA 0.031 4.669 4.640 -0.002 0.000 0.206 101 D C 0.322 176.644 176.300 0.037 0.000 0.967 101 D CA 0.239 54.272 54.000 0.055 0.000 0.867 101 D CB 0.299 41.165 40.800 0.109 0.000 0.960 101 D HN 0.227 nan 8.370 nan 0.000 0.509 102 L N 2.427 123.688 121.223 0.063 0.000 2.477 102 L HA 0.049 4.387 4.340 -0.002 0.000 0.272 102 L C 0.599 177.485 176.870 0.027 0.000 1.157 102 L CA -0.295 54.569 54.840 0.041 0.000 0.889 102 L CB 0.732 42.830 42.059 0.064 0.000 1.158 102 L HN -0.155 nan 8.230 nan 0.000 0.473 103 V N 0.834 120.761 119.914 0.021 0.000 3.267 103 V HA 0.445 4.564 4.120 -0.002 0.000 0.317 103 V C 0.107 176.229 176.094 0.047 0.000 1.131 103 V CA -1.095 61.228 62.300 0.038 0.000 1.031 103 V CB 1.509 33.365 31.823 0.055 0.000 1.159 103 V HN 0.838 nan 8.190 nan 0.000 0.454 104 E N 0.583 120.824 120.200 0.069 0.000 2.481 104 E HA -0.059 4.289 4.350 -0.002 0.000 0.263 104 E C -0.367 176.328 176.600 0.158 0.000 0.992 104 E CA -0.052 56.407 56.400 0.099 0.000 0.938 104 E CB -0.079 29.679 29.700 0.098 0.000 0.933 104 E HN 1.192 nan 8.360 nan 0.000 0.453 105 Y N 2.090 122.403 120.300 0.021 0.000 2.942 105 Y HA -0.259 4.290 4.550 -0.002 0.000 0.149 105 Y C -1.267 174.640 175.900 0.010 0.000 1.751 105 Y CA 1.071 59.181 58.100 0.016 0.000 0.938 105 Y CB -1.267 37.204 38.460 0.019 0.000 1.525 105 Y HN 0.508 nan 8.280 nan 0.000 0.350 106 S N 5.987 121.516 115.700 -0.286 0.000 2.128 106 S HA 0.227 4.696 4.470 -0.002 0.000 0.157 106 S C -1.373 173.050 174.600 -0.296 0.000 1.650 106 S CA -0.221 57.796 58.200 -0.304 0.000 1.269 106 S CB 1.147 64.266 63.200 -0.135 0.000 1.227 106 S HN 0.493 nan 8.310 nan 0.000 0.405 107 P HA -0.077 nan 4.420 nan 0.000 0.217 107 P C 1.318 178.524 177.300 -0.157 0.000 1.150 107 P CA 0.902 63.849 63.100 -0.256 0.000 0.832 107 P CB 0.105 31.642 31.700 -0.270 0.000 0.787 108 V N 0.698 120.523 119.914 -0.148 0.000 2.300 108 V HA -0.146 3.972 4.120 -0.002 0.000 0.241 108 V C 2.901 179.002 176.094 0.012 0.000 1.034 108 V CA 2.609 64.883 62.300 -0.043 0.000 1.021 108 V CB -2.166 29.651 31.823 -0.009 0.000 0.662 108 V HN 0.215 nan 8.190 nan 0.000 0.458 109 T N 0.732 115.278 114.554 -0.013 0.000 2.803 109 T HA -0.281 4.067 4.350 -0.002 0.000 0.269 109 T C 1.667 176.454 174.700 0.146 0.000 1.052 109 T CA 1.844 63.986 62.100 0.070 0.000 1.136 109 T CB -0.603 68.164 68.868 -0.168 0.000 0.864 109 T HN 0.798 nan 8.240 nan 0.000 0.467 110 E N 1.592 121.804 120.200 0.019 0.000 2.204 110 E HA -0.155 4.194 4.350 -0.002 0.000 0.195 110 E C 2.166 178.742 176.600 -0.039 0.000 0.990 110 E CA 0.870 57.281 56.400 0.017 0.000 0.821 110 E CB -0.311 29.376 29.700 -0.022 0.000 0.750 110 E HN 0.465 nan 8.360 nan 0.000 0.477 111 K N -0.167 120.144 120.400 -0.149 0.000 2.148 111 K HA -0.054 4.264 4.320 -0.002 0.000 0.204 111 K C 1.102 177.457 176.600 -0.407 0.000 1.050 111 K CA 1.063 57.142 56.287 -0.347 0.000 0.942 111 K CB 0.063 32.213 32.500 -0.583 0.000 0.724 111 K HN 0.349 nan 8.250 nan 0.000 0.446 112 H N -0.008 119.102 119.070 0.067 0.000 2.486 112 H HA 0.137 4.692 4.556 -0.002 0.000 0.284 112 H C 1.491 176.778 175.328 -0.069 0.000 1.103 112 H CA -0.103 55.968 56.048 0.038 0.000 1.089 112 H CB 0.221 30.027 29.762 0.073 0.000 1.603 112 H HN 0.089 nan 8.280 nan 0.000 0.557 113 L N 0.216 121.417 121.223 -0.037 0.000 2.034 113 L HA -0.240 4.098 4.340 -0.002 0.000 0.217 113 L C 2.066 178.748 176.870 -0.313 0.000 1.077 113 L CA 1.736 56.399 54.840 -0.294 0.000 0.769 113 L CB -0.259 41.743 42.059 -0.095 0.000 0.890 113 L HN 0.207 nan 8.230 nan 0.000 0.435 114 T N -1.792 112.686 114.554 -0.127 0.000 3.043 114 T HA -0.083 4.266 4.350 -0.002 0.000 0.263 114 T C 1.129 175.808 174.700 -0.035 0.000 1.094 114 T CA 0.855 62.911 62.100 -0.073 0.000 1.127 114 T CB 0.011 68.859 68.868 -0.033 0.000 0.905 114 T HN 0.285 nan 8.240 nan 0.000 0.490 115 D N 0.130 120.518 120.400 -0.021 0.000 2.355 115 D HA 0.284 4.923 4.640 -0.002 0.000 0.206 115 D C 1.332 177.598 176.300 -0.056 0.000 1.010 115 D CA 0.667 54.672 54.000 0.009 0.000 0.875 115 D CB -0.107 40.730 40.800 0.062 0.000 0.966 115 D HN 0.437 nan 8.370 nan 0.000 0.512 116 G N 0.697 109.408 108.800 -0.147 0.000 2.806 116 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.236 116 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.236 116 G C -0.367 174.513 174.900 -0.033 0.000 1.387 116 G CA -0.066 44.922 45.100 -0.186 0.000 0.884 116 G HN 0.144 nan 8.290 nan 0.000 0.560 117 M N 0.313 119.928 119.600 0.026 0.000 2.484 117 M HA 0.478 4.957 4.480 -0.002 0.000 0.289 117 M C 0.579 176.845 176.300 -0.057 0.000 1.206 117 M CA -0.365 54.921 55.300 -0.023 0.000 0.892 117 M CB 2.713 35.336 32.600 0.038 0.000 1.712 117 M HN 1.078 nan 8.290 nan 0.000 0.462 118 T N -1.248 113.264 114.554 -0.069 0.000 2.849 118 T HA 0.322 4.670 4.350 -0.002 0.000 0.284 118 T C 1.084 175.760 174.700 -0.041 0.000 1.004 118 T CA -0.892 61.180 62.100 -0.046 0.000 1.021 118 T CB 0.915 69.767 68.868 -0.026 0.000 1.013 118 T HN 0.409 nan 8.240 nan 0.000 0.527 119 V N 1.361 121.262 119.914 -0.021 0.000 2.332 119 V HA -0.180 3.939 4.120 -0.002 0.000 0.248 119 V C 3.004 179.076 176.094 -0.037 0.000 1.055 119 V CA 2.275 64.559 62.300 -0.027 0.000 1.038 119 V CB -1.060 30.767 31.823 0.006 0.000 0.651 119 V HN 0.939 nan 8.190 nan 0.000 0.450 120 R N 0.162 120.688 120.500 0.043 0.000 2.097 120 R HA -0.246 4.092 4.340 -0.002 0.000 0.236 120 R C 2.348 178.639 176.300 -0.015 0.000 1.135 120 R CA 2.392 58.576 56.100 0.141 0.000 0.934 120 R CB -0.295 30.115 30.300 0.183 0.000 0.846 120 R HN 0.644 nan 8.270 nan 0.000 0.431 121 E N 0.224 120.399 120.200 -0.042 0.000 2.153 121 E HA -0.193 4.155 4.350 -0.002 0.000 0.194 121 E C 2.100 178.595 176.600 -0.175 0.000 0.988 121 E CA 1.293 57.637 56.400 -0.092 0.000 0.811 121 E CB -0.080 29.564 29.700 -0.093 0.000 0.746 121 E HN 0.386 nan 8.360 nan 0.000 0.466 122 L N 0.097 121.208 121.223 -0.186 0.000 2.056 122 L HA -0.182 4.157 4.340 -0.002 0.000 0.207 122 L C 2.516 179.172 176.870 -0.357 0.000 1.078 122 L CA 0.629 55.334 54.840 -0.224 0.000 0.749 122 L CB -0.298 41.656 42.059 -0.174 0.000 0.901 122 L HN 0.299 nan 8.230 nan 0.000 0.433 123 c N -1.288 116.991 118.600 -0.535 0.000 2.446 123 c HA -0.156 4.413 4.570 -0.002 0.000 0.277 123 c C 3.349 176.763 174.090 -1.125 0.000 1.275 123 c CA 1.259 57.041 56.329 -0.911 0.000 1.727 123 c CB -0.449 41.168 42.510 -1.487 0.000 2.010 123 c HN 0.588 nan 8.230 nan 0.000 0.486 124 S N 0.798 115.818 115.700 -1.132 0.000 2.359 124 S HA -0.209 4.260 4.470 -0.002 0.000 0.223 124 S C 2.052 176.433 174.600 -0.364 0.000 1.039 124 S CA 2.039 59.806 58.200 -0.722 0.000 1.042 124 S CB -0.401 62.657 63.200 -0.236 0.000 0.915 124 S HN 0.624 nan 8.310 nan 0.000 0.439 125 A N 1.419 124.071 122.820 -0.279 0.000 1.902 125 A HA 0.154 4.473 4.320 -0.002 0.000 0.217 125 A C 2.512 179.984 177.584 -0.187 0.000 1.181 125 A CA 2.068 53.996 52.037 -0.182 0.000 0.623 125 A CB -1.485 17.425 19.000 -0.150 0.000 0.818 125 A HN 0.839 nan 8.150 nan 0.000 0.443 126 A N -0.294 122.378 122.820 -0.247 0.000 1.877 126 A HA -0.082 4.236 4.320 -0.002 0.000 0.216 126 A C 2.160 179.628 177.584 -0.192 0.000 1.186 126 A CA 1.684 53.588 52.037 -0.221 0.000 0.620 126 A CB -0.510 18.322 19.000 -0.280 0.000 0.822 126 A HN 0.511 nan 8.150 nan 0.000 0.443 127 I N -0.598 119.834 120.570 -0.231 0.000 2.296 127 I HA -0.141 4.028 4.170 -0.002 0.000 0.242 127 I C 2.874 178.956 176.117 -0.057 0.000 1.087 127 I CA 1.675 62.894 61.300 -0.135 0.000 1.393 127 I CB -0.490 37.452 38.000 -0.097 0.000 1.093 127 I HN 0.534 nan 8.210 nan 0.000 0.421 128 T N -1.096 113.423 114.554 -0.058 0.000 2.851 128 T HA -0.046 4.302 4.350 -0.002 0.000 0.262 128 T C 1.640 176.345 174.700 0.009 0.000 1.043 128 T CA 0.810 62.908 62.100 -0.002 0.000 1.140 128 T CB -0.000 68.879 68.868 0.019 0.000 0.872 128 T HN 0.024 nan 8.240 nan 0.000 0.446 129 M N 0.705 120.300 119.600 -0.008 0.000 2.371 129 M HA 0.411 4.889 4.480 -0.002 0.000 0.246 129 M C 1.210 177.582 176.300 0.119 0.000 1.103 129 M CA 0.082 55.405 55.300 0.038 0.000 1.010 129 M CB -0.530 32.054 32.600 -0.027 0.000 1.457 129 M HN 0.423 nan 8.290 nan 0.000 0.486 130 S N 2.359 118.100 115.700 0.069 0.000 3.581 130 S HA -0.138 4.330 4.470 -0.002 0.000 0.354 130 S C 0.120 174.797 174.600 0.128 0.000 1.059 130 S CA 0.384 58.656 58.200 0.119 0.000 1.060 130 S CB -1.260 62.058 63.200 0.197 0.000 0.908 130 S HN 0.637 nan 8.310 nan 0.000 0.475 131 D N 0.777 121.146 120.400 -0.053 0.000 2.358 131 D HA 0.125 4.763 4.640 -0.002 0.000 0.258 131 D C 1.295 177.550 176.300 -0.075 0.000 1.223 131 D CA -0.180 53.720 54.000 -0.166 0.000 0.886 131 D CB 0.383 41.061 40.800 -0.203 0.000 1.120 131 D HN 0.339 nan 8.370 nan 0.000 0.482 132 N N 2.247 120.934 118.700 -0.022 0.000 2.106 132 N HA -0.122 4.616 4.740 -0.002 0.000 0.188 132 N C 1.574 177.099 175.510 0.025 0.000 1.029 132 N CA 1.157 54.243 53.050 0.061 0.000 0.848 132 N CB -0.262 38.297 38.487 0.120 0.000 1.007 132 N HN 0.442 nan 8.380 nan 0.000 0.423 133 T N 1.228 115.756 114.554 -0.044 0.000 2.746 133 T HA -0.073 4.276 4.350 -0.002 0.000 0.267 133 T C 1.964 176.580 174.700 -0.139 0.000 1.039 133 T CA 1.384 63.431 62.100 -0.088 0.000 1.142 133 T CB -0.413 68.358 68.868 -0.161 0.000 0.866 133 T HN 0.332 nan 8.240 nan 0.000 0.444 134 A N 1.593 124.309 122.820 -0.174 0.000 1.917 134 A HA 0.007 4.326 4.320 -0.002 0.000 0.219 134 A C 2.652 180.167 177.584 -0.116 0.000 1.182 134 A CA 2.099 54.025 52.037 -0.185 0.000 0.633 134 A CB -1.186 17.700 19.000 -0.189 0.000 0.819 134 A HN 0.531 nan 8.150 nan 0.000 0.448 135 A N -0.101 122.680 122.820 -0.064 0.000 1.902 135 A HA -0.191 4.127 4.320 -0.002 0.000 0.217 135 A C 1.941 179.587 177.584 0.104 0.000 1.181 135 A CA 1.866 53.900 52.037 -0.004 0.000 0.623 135 A CB -0.642 18.387 19.000 0.049 0.000 0.818 135 A HN 0.543 nan 8.150 nan 0.000 0.443 136 N N 0.266 119.057 118.700 0.151 0.000 2.084 136 N HA -0.108 4.630 4.740 -0.002 0.000 0.190 136 N C 1.635 177.296 175.510 0.252 0.000 1.030 136 N CA 1.455 54.683 53.050 0.296 0.000 0.849 136 N CB -0.548 38.108 38.487 0.282 0.000 1.012 136 N HN 0.516 nan 8.380 nan 0.000 0.423 137 L N 0.360 121.628 121.223 0.075 0.000 2.046 137 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 137 L C 2.190 179.090 176.870 0.050 0.000 1.077 137 L CA 0.858 55.718 54.840 0.034 0.000 0.747 137 L CB -0.480 41.519 42.059 -0.100 0.000 0.896 137 L HN 0.139 nan 8.230 nan 0.000 0.432 138 L N -0.682 120.544 121.223 0.005 0.000 2.046 138 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 138 L C 2.541 179.419 176.870 0.012 0.000 1.077 138 L CA 1.090 55.920 54.840 -0.016 0.000 0.747 138 L CB -0.411 41.602 42.059 -0.076 0.000 0.896 138 L HN 0.246 nan 8.230 nan 0.000 0.432 139 L N -0.711 120.533 121.223 0.034 0.000 2.042 139 L HA -0.255 4.083 4.340 -0.002 0.000 0.210 139 L C 2.618 179.519 176.870 0.052 0.000 1.076 139 L CA 1.646 56.452 54.840 -0.057 0.000 0.749 139 L CB -0.729 41.135 42.059 -0.324 0.000 0.893 139 L HN 0.313 nan 8.230 nan 0.000 0.432 140 T N -1.360 113.351 114.554 0.261 0.000 2.746 140 T HA -0.197 4.151 4.350 -0.002 0.000 0.267 140 T C 1.885 176.671 174.700 0.144 0.000 1.039 140 T CA 1.932 64.208 62.100 0.293 0.000 1.142 140 T CB -0.438 68.584 68.868 0.258 0.000 0.866 140 T HN 0.595 nan 8.240 nan 0.000 0.444 141 T N 1.652 116.259 114.554 0.088 0.000 2.833 141 T HA -0.060 4.288 4.350 -0.002 0.000 0.269 141 T C 1.967 176.687 174.700 0.034 0.000 1.054 141 T CA 1.284 63.415 62.100 0.052 0.000 1.135 141 T CB -0.761 68.124 68.868 0.027 0.000 0.869 141 T HN 0.685 nan 8.240 nan 0.000 0.466 142 I N -2.420 118.160 120.570 0.016 0.000 3.860 142 I HA 0.606 4.774 4.170 -0.002 0.000 0.319 142 I C 1.504 177.628 176.117 0.012 0.000 1.279 142 I CA 0.169 61.463 61.300 -0.009 0.000 1.220 142 I CB -0.156 37.805 38.000 -0.065 0.000 1.027 142 I HN 0.396 nan 8.210 nan 0.000 0.428 143 G N 0.793 109.619 108.800 0.044 0.000 2.143 143 G HA2 0.135 4.093 3.960 -0.002 0.000 0.175 143 G HA3 0.135 4.093 3.960 -0.002 0.000 0.175 143 G C 0.629 175.565 174.900 0.061 0.000 1.004 143 G CA -0.261 44.877 45.100 0.064 0.000 0.671 143 G HN 1.459 nan 8.290 nan 0.000 0.512 144 G N -0.896 107.910 108.800 0.010 0.000 2.796 144 G HA2 0.140 4.099 3.960 -0.002 0.000 0.571 144 G HA3 0.140 4.099 3.960 -0.002 0.000 0.571 144 G C -0.882 173.856 174.900 -0.271 0.000 1.370 144 G CA 0.163 45.161 45.100 -0.169 0.000 0.856 144 G HN 0.566 nan 8.290 nan 0.000 0.538 145 P HA -0.112 nan 4.420 nan 0.000 0.217 145 P C 1.977 179.195 177.300 -0.136 0.000 1.148 145 P CA 1.837 64.735 63.100 -0.336 0.000 0.828 145 P CB 0.066 31.513 31.700 -0.423 0.000 0.783 146 K N -0.333 120.024 120.400 -0.071 0.000 2.063 146 K HA -0.149 4.169 4.320 -0.002 0.000 0.208 146 K C 1.800 178.403 176.600 0.006 0.000 1.048 146 K CA 1.229 57.506 56.287 -0.016 0.000 0.928 146 K CB -0.609 31.898 32.500 0.012 0.000 0.713 146 K HN 0.218 nan 8.250 nan 0.000 0.442 147 E N 0.726 120.931 120.200 0.008 0.000 2.299 147 E HA -0.068 4.280 4.350 -0.002 0.000 0.193 147 E C 1.919 178.565 176.600 0.077 0.000 0.998 147 E CA 0.195 56.621 56.400 0.043 0.000 0.851 147 E CB -0.132 29.589 29.700 0.035 0.000 0.795 147 E HN 0.087 nan 8.360 nan 0.000 0.492 148 L N 0.975 122.217 121.223 0.032 0.000 2.056 148 L HA -0.099 4.239 4.340 -0.002 0.000 0.207 148 L C 2.014 178.988 176.870 0.173 0.000 1.078 148 L CA 1.821 56.714 54.840 0.088 0.000 0.749 148 L CB -0.933 41.141 42.059 0.024 0.000 0.901 148 L HN -0.005 nan 8.230 nan 0.000 0.433 149 T N 0.018 114.627 114.554 0.092 0.000 2.708 149 T HA -0.150 4.199 4.350 -0.002 0.000 0.266 149 T C 1.936 176.715 174.700 0.133 0.000 1.037 149 T CA 1.365 63.524 62.100 0.098 0.000 1.146 149 T CB -0.589 68.302 68.868 0.038 0.000 0.865 149 T HN 0.515 nan 8.240 nan 0.000 0.435 150 A N 1.378 124.265 122.820 0.112 0.000 1.883 150 A HA -0.097 4.221 4.320 -0.002 0.000 0.217 150 A C 2.018 179.707 177.584 0.174 0.000 1.186 150 A CA 1.714 53.817 52.037 0.111 0.000 0.624 150 A CB -1.092 17.955 19.000 0.078 0.000 0.822 150 A HN 0.494 nan 8.150 nan 0.000 0.444 151 F N 0.603 120.591 119.950 0.063 0.000 2.065 151 F HA -0.201 4.325 4.527 -0.003 0.000 0.298 151 F C 1.914 177.766 175.800 0.086 0.000 1.112 151 F CA 2.013 60.054 58.000 0.068 0.000 1.212 151 F CB -0.424 38.608 39.000 0.055 0.000 0.975 151 F HN 0.156 nan 8.300 nan 0.000 0.476 152 L N -0.549 120.724 121.223 0.083 0.000 2.017 152 L HA -0.270 4.069 4.340 -0.002 0.000 0.208 152 L C 2.768 179.631 176.870 -0.011 0.000 1.073 152 L CA 1.711 56.536 54.840 -0.024 0.000 0.745 152 L CB -1.172 40.970 42.059 0.137 0.000 0.894 152 L HN 0.307 nan 8.230 nan 0.000 0.432 153 H N 0.415 119.489 119.070 0.007 0.000 2.319 153 H HA -0.230 4.325 4.556 -0.002 0.000 0.299 153 H C 2.043 177.395 175.328 0.039 0.000 1.092 153 H CA 2.000 58.073 56.048 0.041 0.000 1.302 153 H CB -0.051 29.677 29.762 -0.057 0.000 1.373 153 H HN 0.391 nan 8.280 nan 0.000 0.497 154 N N 0.649 119.409 118.700 0.099 0.000 2.205 154 N HA -0.140 4.599 4.740 -0.002 0.000 0.186 154 N C 2.086 177.542 175.510 -0.090 0.000 1.015 154 N CA 1.493 54.559 53.050 0.027 0.000 0.862 154 N CB -0.070 38.419 38.487 0.003 0.000 0.986 154 N HN 0.528 nan 8.380 nan 0.000 0.429 155 M N -2.536 116.931 119.600 -0.222 0.000 2.561 155 M HA 0.269 4.747 4.480 -0.002 0.000 0.238 155 M C 0.869 177.070 176.300 -0.165 0.000 1.131 155 M CA 1.065 56.215 55.300 -0.248 0.000 1.046 155 M CB 0.627 32.966 32.600 -0.435 0.000 1.532 155 M HN 0.004 nan 8.290 nan 0.000 0.497 156 G N 0.915 109.630 108.800 -0.141 0.000 2.138 156 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.193 156 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.193 156 G C -0.724 174.012 174.900 -0.273 0.000 0.998 156 G CA 0.058 45.021 45.100 -0.229 0.000 0.668 156 G HN 0.581 nan 8.290 nan 0.000 0.516 157 D N -0.019 120.313 120.400 -0.113 0.000 2.454 157 D HA 0.425 5.064 4.640 -0.002 0.000 0.225 157 D C 1.030 177.385 176.300 0.092 0.000 1.081 157 D CA -0.477 53.497 54.000 -0.043 0.000 0.864 157 D CB 0.026 40.823 40.800 -0.005 0.000 1.040 157 D HN 0.501 nan 8.370 nan 0.000 0.517 158 H N 1.669 120.653 119.070 -0.144 0.000 2.551 158 H HA 0.073 4.627 4.556 -0.002 0.000 0.271 158 H C 1.598 176.943 175.328 0.028 0.000 0.984 158 H CA 0.140 56.126 56.048 -0.103 0.000 1.164 158 H CB 1.330 31.000 29.762 -0.153 0.000 1.437 158 H HN 0.322 nan 8.280 nan 0.000 0.550 159 V N -2.761 117.230 119.914 0.129 0.000 3.307 159 V HA 0.130 4.248 4.120 -0.002 0.000 0.244 159 V C 0.981 177.116 176.094 0.068 0.000 1.196 159 V CA -0.072 62.279 62.300 0.085 0.000 1.132 159 V CB 0.379 32.238 31.823 0.060 0.000 0.875 159 V HN -0.024 nan 8.190 nan 0.000 0.468 160 T N 4.998 119.595 114.554 0.072 0.000 2.867 160 T HA 0.440 4.789 4.350 -0.002 0.000 0.297 160 T C 0.020 174.757 174.700 0.061 0.000 0.989 160 T CA 0.238 62.377 62.100 0.065 0.000 1.159 160 T CB -0.058 68.860 68.868 0.084 0.000 0.928 160 T HN 0.842 nan 8.240 nan 0.000 0.538 161 R N 2.231 122.749 120.500 0.029 0.000 2.564 161 R HA 0.700 5.039 4.340 -0.002 0.000 0.284 161 R C -1.821 174.454 176.300 -0.041 0.000 1.031 161 R CA -1.111 54.993 56.100 0.006 0.000 0.904 161 R CB 1.009 31.309 30.300 -0.000 0.000 1.199 161 R HN 0.390 nan 8.270 nan 0.000 0.443 162 L N 2.024 123.203 121.223 -0.073 0.000 2.317 162 L HA 0.451 4.790 4.340 -0.002 0.000 0.281 162 L C -0.753 176.018 176.870 -0.166 0.000 1.024 162 L CA 0.225 54.958 54.840 -0.179 0.000 0.810 162 L CB 1.985 43.877 42.059 -0.277 0.000 1.240 162 L HN 0.877 nan 8.230 nan 0.000 0.427 163 D N 1.775 122.072 120.400 -0.172 0.000 2.448 163 D HA 0.248 4.886 4.640 -0.002 0.000 0.256 163 D C 0.030 176.272 176.300 -0.097 0.000 1.108 163 D CA -0.014 53.922 54.000 -0.107 0.000 0.848 163 D CB 0.613 41.379 40.800 -0.056 0.000 1.281 163 D HN 0.360 nan 8.370 nan 0.000 0.509 164 R N -0.759 119.645 120.500 -0.160 0.000 3.018 164 R HA 0.624 4.963 4.340 -0.002 0.000 0.243 164 R C -1.246 174.937 176.300 -0.195 0.000 1.315 164 R CA -0.851 55.231 56.100 -0.030 0.000 1.039 164 R CB 1.282 31.598 30.300 0.027 0.000 1.315 164 R HN -0.088 nan 8.270 nan 0.000 0.492 165 W N 0.119 121.362 121.300 -0.095 0.000 2.804 165 W HA 0.365 5.024 4.660 -0.003 0.000 0.352 165 W C -0.039 176.453 176.519 -0.045 0.000 1.153 165 W CA -0.590 56.711 57.345 -0.074 0.000 1.119 165 W CB 0.471 29.914 29.460 -0.028 0.000 1.448 165 W HN 0.148 nan 8.180 nan 0.000 0.600 166 E N 2.164 122.515 120.200 0.252 0.000 2.384 166 E HA 0.051 4.399 4.350 -0.002 0.000 0.266 166 E C -1.599 175.100 176.600 0.165 0.000 1.012 166 E CA -1.016 55.499 56.400 0.191 0.000 0.901 166 E CB 0.872 30.699 29.700 0.211 0.000 0.967 166 E HN 0.088 nan 8.360 nan 0.000 0.435 167 P HA 0.129 nan 4.420 nan 0.000 0.267 167 P C 0.433 177.782 177.300 0.082 0.000 1.289 167 P CA 0.206 63.370 63.100 0.106 0.000 0.866 167 P CB 0.574 32.329 31.700 0.091 0.000 1.309 168 E N 0.665 120.912 120.200 0.079 0.000 2.204 168 E HA -0.121 4.227 4.350 -0.002 0.000 0.195 168 E C 1.706 178.326 176.600 0.032 0.000 0.990 168 E CA 0.912 57.346 56.400 0.056 0.000 0.821 168 E CB -1.011 28.728 29.700 0.066 0.000 0.750 168 E HN 0.285 nan 8.360 nan 0.000 0.477 169 L N -0.770 120.461 121.223 0.014 0.000 2.456 169 L HA 0.011 4.349 4.340 -0.002 0.000 0.224 169 L C 1.031 177.897 176.870 -0.007 0.000 1.148 169 L CA 1.377 56.191 54.840 -0.042 0.000 0.825 169 L CB -0.259 41.700 42.059 -0.167 0.000 0.937 169 L HN -0.038 nan 8.230 nan 0.000 0.450 170 N N 0.343 119.063 118.700 0.034 0.000 2.336 170 N HA -0.018 4.721 4.740 -0.002 0.000 0.189 170 N C 1.202 176.737 175.510 0.042 0.000 1.113 170 N CA 0.309 53.391 53.050 0.053 0.000 0.858 170 N CB 0.135 38.666 38.487 0.073 0.000 0.970 170 N HN 0.619 nan 8.380 nan 0.000 0.471 171 E N 1.324 121.541 120.200 0.029 0.000 2.160 171 E HA -0.081 4.267 4.350 -0.002 0.000 0.195 171 E C 0.494 177.106 176.600 0.021 0.000 0.991 171 E CA 0.689 57.103 56.400 0.024 0.000 0.810 171 E CB -0.071 29.640 29.700 0.017 0.000 0.742 171 E HN 0.308 nan 8.360 nan 0.000 0.466 172 A N 0.855 123.685 122.820 0.016 0.000 2.610 172 A HA -0.225 4.093 4.320 -0.002 0.000 0.299 172 A C 0.197 177.783 177.584 0.004 0.000 1.487 172 A CA 0.377 52.423 52.037 0.015 0.000 0.743 172 A CB -2.439 16.584 19.000 0.037 0.000 1.070 172 A HN 0.278 nan 8.150 nan 0.000 0.439 173 I N 0.777 121.345 120.570 -0.004 0.000 2.598 173 I HA 0.161 4.330 4.170 -0.002 0.000 0.284 173 I C -1.588 174.516 176.117 -0.020 0.000 1.140 173 I CA -1.617 59.678 61.300 -0.008 0.000 1.420 173 I CB 0.548 38.544 38.000 -0.008 0.000 1.387 173 I HN 0.200 nan 8.210 nan 0.000 0.553 174 P HA -0.003 nan 4.420 nan 0.000 0.266 174 P C -0.128 177.149 177.300 -0.039 0.000 1.195 174 P CA 0.255 63.335 63.100 -0.033 0.000 0.768 174 P CB 0.252 31.939 31.700 -0.023 0.000 0.838 175 N N -0.916 117.750 118.700 -0.056 0.000 2.732 175 N HA -0.213 4.526 4.740 -0.002 0.000 0.250 175 N C -0.145 175.338 175.510 -0.045 0.000 1.097 175 N CA 1.155 54.174 53.050 -0.053 0.000 0.812 175 N CB -1.447 37.016 38.487 -0.040 0.000 1.148 175 N HN 0.537 nan 8.380 nan 0.000 0.572 176 D N 1.049 121.423 120.400 -0.044 0.000 2.280 176 D HA 0.200 4.838 4.640 -0.002 0.000 0.243 176 D C 0.913 177.186 176.300 -0.045 0.000 1.129 176 D CA -0.048 53.930 54.000 -0.036 0.000 0.848 176 D CB 0.688 41.472 40.800 -0.027 0.000 1.107 176 D HN 0.126 nan 8.370 nan 0.000 0.471 177 E N 2.186 122.362 120.200 -0.040 0.000 2.481 177 E HA 0.022 4.370 4.350 -0.002 0.000 0.195 177 E C 0.283 176.860 176.600 -0.039 0.000 1.047 177 E CA 0.119 56.494 56.400 -0.041 0.000 0.867 177 E CB 0.405 30.086 29.700 -0.031 0.000 0.858 177 E HN 0.284 nan 8.360 nan 0.000 0.513 178 R N 1.886 122.364 120.500 -0.037 0.000 2.537 178 R HA -0.028 4.311 4.340 -0.002 0.000 0.280 178 R C -0.264 176.003 176.300 -0.056 0.000 1.058 178 R CA 0.304 56.379 56.100 -0.042 0.000 1.057 178 R CB 0.273 30.553 30.300 -0.034 0.000 0.973 178 R HN 0.092 nan 8.270 nan 0.000 0.438 179 D N 0.148 120.503 120.400 -0.075 0.000 2.870 179 D HA -0.150 4.489 4.640 -0.002 0.000 0.228 179 D C -0.181 176.078 176.300 -0.069 0.000 1.147 179 D CA 1.650 55.591 54.000 -0.098 0.000 0.757 179 D CB -1.279 39.450 40.800 -0.119 0.000 1.091 179 D HN 0.723 nan 8.370 nan 0.000 0.429 180 T N -3.607 110.914 114.554 -0.056 0.000 2.950 180 T HA 0.707 5.056 4.350 -0.002 0.000 0.288 180 T C 0.137 174.812 174.700 -0.041 0.000 1.035 180 T CA -0.484 61.580 62.100 -0.060 0.000 1.028 180 T CB 3.316 72.148 68.868 -0.060 0.000 1.109 180 T HN 0.038 nan 8.240 nan 0.000 0.514 181 T N 0.095 114.611 114.554 -0.063 0.000 2.804 181 T HA 0.688 5.036 4.350 -0.002 0.000 0.290 181 T C -1.264 173.451 174.700 0.025 0.000 1.099 181 T CA -0.939 61.154 62.100 -0.012 0.000 1.011 181 T CB 1.372 70.242 68.868 0.004 0.000 1.291 181 T HN 0.720 nan 8.240 nan 0.000 0.523 182 M N 1.942 121.588 119.600 0.078 0.000 2.508 182 M HA 0.380 4.859 4.480 -0.002 0.000 0.327 182 M C -1.879 174.519 176.300 0.163 0.000 1.160 182 M CA -2.161 53.226 55.300 0.144 0.000 0.980 182 M CB 2.312 34.976 32.600 0.107 0.000 1.693 182 M HN 0.359 nan 8.290 nan 0.000 0.452 183 P HA -0.151 nan 4.420 nan 0.000 0.215 183 P C 0.989 178.347 177.300 0.097 0.000 1.153 183 P CA 1.637 64.846 63.100 0.181 0.000 0.853 183 P CB 0.061 31.835 31.700 0.124 0.000 0.788 184 A N -0.183 122.678 122.820 0.068 0.000 1.902 184 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 184 A C 2.307 179.907 177.584 0.026 0.000 1.181 184 A CA 2.200 54.253 52.037 0.027 0.000 0.623 184 A CB -1.603 17.407 19.000 0.016 0.000 0.818 184 A HN 0.204 nan 8.150 nan 0.000 0.443 185 A N -1.202 121.644 122.820 0.044 0.000 1.897 185 A HA -0.021 4.297 4.320 -0.002 0.000 0.215 185 A C 2.153 179.769 177.584 0.054 0.000 1.181 185 A CA 2.087 54.143 52.037 0.033 0.000 0.620 185 A CB -0.483 18.539 19.000 0.037 0.000 0.821 185 A HN 0.535 nan 8.150 nan 0.000 0.443 186 M N 0.598 120.256 119.600 0.098 0.000 2.108 186 M HA -0.073 4.405 4.480 -0.002 0.000 0.261 186 M C 2.118 178.471 176.300 0.088 0.000 1.066 186 M CA 1.739 57.117 55.300 0.130 0.000 1.107 186 M CB -0.780 31.965 32.600 0.242 0.000 1.356 186 M HN 0.377 nan 8.290 nan 0.000 0.406 187 A N -1.343 121.511 122.820 0.057 0.000 1.877 187 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 187 A C 2.264 179.857 177.584 0.016 0.000 1.186 187 A CA 2.417 54.467 52.037 0.020 0.000 0.620 187 A CB -1.452 17.537 19.000 -0.019 0.000 0.822 187 A HN 0.560 nan 8.150 nan 0.000 0.443 188 T N -0.525 114.033 114.554 0.007 0.000 2.746 188 T HA -0.104 4.245 4.350 -0.002 0.000 0.267 188 T C 2.038 176.738 174.700 -0.000 0.000 1.039 188 T CA 1.909 64.005 62.100 -0.008 0.000 1.142 188 T CB -0.453 68.399 68.868 -0.026 0.000 0.866 188 T HN 0.560 nan 8.240 nan 0.000 0.444 189 T N 2.248 116.812 114.554 0.016 0.000 2.708 189 T HA -0.045 4.304 4.350 -0.002 0.000 0.266 189 T C 1.860 176.591 174.700 0.052 0.000 1.037 189 T CA 0.846 62.964 62.100 0.030 0.000 1.146 189 T CB -0.465 68.436 68.868 0.054 0.000 0.865 189 T HN 0.102 nan 8.240 nan 0.000 0.435 190 L N 1.416 122.678 121.223 0.064 0.000 2.079 190 L HA -0.036 4.303 4.340 -0.002 0.000 0.210 190 L C 2.472 179.377 176.870 0.059 0.000 1.081 190 L CA 1.761 56.644 54.840 0.072 0.000 0.752 190 L CB -0.535 41.568 42.059 0.073 0.000 0.896 190 L HN 0.121 nan 8.230 nan 0.000 0.433 191 R N -0.518 120.004 120.500 0.038 0.000 2.066 191 R HA -0.161 4.177 4.340 -0.002 0.000 0.232 191 R C 2.284 178.596 176.300 0.020 0.000 1.131 191 R CA 1.570 57.685 56.100 0.025 0.000 0.955 191 R CB -0.155 30.149 30.300 0.007 0.000 0.851 191 R HN 0.326 nan 8.270 nan 0.000 0.432 192 K N 0.400 120.808 120.400 0.013 0.000 2.063 192 K HA -0.150 4.169 4.320 -0.002 0.000 0.208 192 K C 2.162 178.780 176.600 0.030 0.000 1.048 192 K CA 1.672 57.963 56.287 0.006 0.000 0.928 192 K CB -0.192 32.299 32.500 -0.016 0.000 0.713 192 K HN 0.228 nan 8.250 nan 0.000 0.442 193 L N 0.636 121.893 121.223 0.057 0.000 2.056 193 L HA -0.156 4.182 4.340 -0.002 0.000 0.207 193 L C 2.182 179.095 176.870 0.072 0.000 1.078 193 L CA 1.061 55.955 54.840 0.090 0.000 0.749 193 L CB -0.256 41.880 42.059 0.128 0.000 0.901 193 L HN 0.163 nan 8.230 nan 0.000 0.433 194 L N -1.303 119.956 121.223 0.061 0.000 2.375 194 L HA 0.015 4.353 4.340 -0.002 0.000 0.215 194 L C 1.763 178.648 176.870 0.026 0.000 1.108 194 L CA 1.201 56.072 54.840 0.053 0.000 0.830 194 L CB -0.263 41.839 42.059 0.072 0.000 0.959 194 L HN 0.415 nan 8.230 nan 0.000 0.457 195 T N -4.892 109.673 114.554 0.018 0.000 3.186 195 T HA 0.232 4.581 4.350 -0.002 0.000 0.292 195 T C 0.671 175.370 174.700 -0.002 0.000 0.915 195 T CA 0.177 62.277 62.100 0.000 0.000 0.902 195 T CB 0.184 69.047 68.868 -0.008 0.000 1.192 195 T HN 0.095 nan 8.240 nan 0.000 0.563 196 G N 0.503 109.306 108.800 0.005 0.000 2.543 196 G HA2 0.474 4.432 3.960 -0.002 0.000 0.290 196 G HA3 0.474 4.432 3.960 -0.002 0.000 0.290 196 G C 0.480 175.381 174.900 0.002 0.000 1.310 196 G CA -0.466 44.633 45.100 -0.001 0.000 1.025 196 G HN 0.137 nan 8.290 nan 0.000 0.502 197 E N -0.592 119.607 120.200 -0.001 0.000 2.482 197 E HA -0.015 4.334 4.350 -0.002 0.000 0.196 197 E C 2.491 179.099 176.600 0.014 0.000 1.047 197 E CA -0.133 56.269 56.400 0.003 0.000 0.869 197 E CB 0.084 29.782 29.700 -0.002 0.000 0.836 197 E HN 0.339 nan 8.360 nan 0.000 0.520 198 L N 0.271 121.504 121.223 0.018 0.000 1.990 198 L HA -0.167 4.171 4.340 -0.002 0.000 0.213 198 L C 1.111 178.024 176.870 0.071 0.000 1.072 198 L CA 1.452 56.314 54.840 0.037 0.000 0.755 198 L CB -0.029 42.051 42.059 0.035 0.000 0.889 198 L HN 0.022 nan 8.230 nan 0.000 0.432 199 L N -1.604 119.659 121.223 0.068 0.000 2.334 199 L HA 0.329 4.668 4.340 -0.002 0.000 0.270 199 L C 0.488 177.379 176.870 0.035 0.000 1.018 199 L CA -0.859 54.022 54.840 0.067 0.000 0.811 199 L CB 1.398 43.499 42.059 0.071 0.000 1.271 199 L HN 0.097 nan 8.230 nan 0.000 0.443 200 T N -2.047 112.523 114.554 0.026 0.000 2.802 200 T HA 0.109 4.457 4.350 -0.002 0.000 0.305 200 T C -1.947 172.751 174.700 -0.003 0.000 1.053 200 T CA -1.233 60.873 62.100 0.009 0.000 1.058 200 T CB 0.673 69.544 68.868 0.005 0.000 0.988 200 T HN 0.363 nan 8.240 nan 0.000 0.539 201 P HA -0.095 nan 4.420 nan 0.000 0.216 201 P C 1.636 178.916 177.300 -0.033 0.000 1.150 201 P CA 1.627 64.714 63.100 -0.021 0.000 0.843 201 P CB -0.297 31.390 31.700 -0.022 0.000 0.787 202 A N -0.967 121.832 122.820 -0.035 0.000 1.873 202 A HA -0.152 4.167 4.320 -0.002 0.000 0.215 202 A C 2.404 179.941 177.584 -0.078 0.000 1.186 202 A CA 2.093 54.097 52.037 -0.054 0.000 0.616 202 A CB -1.482 17.492 19.000 -0.044 0.000 0.823 202 A HN 0.101 nan 8.150 nan 0.000 0.442 203 S N -0.740 114.926 115.700 -0.055 0.000 2.382 203 S HA -0.130 4.338 4.470 -0.002 0.000 0.228 203 S C 2.083 176.642 174.600 -0.068 0.000 1.027 203 S CA 1.243 59.404 58.200 -0.064 0.000 0.991 203 S CB -0.300 62.895 63.200 -0.009 0.000 0.823 203 S HN 0.560 nan 8.310 nan 0.000 0.469 204 R N 0.780 121.260 120.500 -0.034 0.000 2.094 204 R HA -0.167 4.171 4.340 -0.002 0.000 0.239 204 R C 2.579 178.848 176.300 -0.052 0.000 1.137 204 R CA 1.747 57.834 56.100 -0.021 0.000 0.943 204 R CB -0.373 29.921 30.300 -0.011 0.000 0.850 204 R HN 0.254 nan 8.270 nan 0.000 0.433 205 Q N 0.556 120.311 119.800 -0.074 0.000 2.167 205 Q HA -0.207 4.131 4.340 -0.002 0.000 0.202 205 Q C 1.918 177.815 176.000 -0.173 0.000 0.970 205 Q CA 1.694 57.445 55.803 -0.087 0.000 0.855 205 Q CB -0.056 28.635 28.738 -0.079 0.000 0.911 205 Q HN 0.174 nan 8.270 nan 0.000 0.438 206 Q N -0.618 119.020 119.800 -0.270 0.000 2.119 206 Q HA -0.088 4.251 4.340 -0.002 0.000 0.201 206 Q C 1.740 177.299 176.000 -0.735 0.000 0.972 206 Q CA 1.248 56.712 55.803 -0.565 0.000 0.847 206 Q CB -0.498 27.864 28.738 -0.626 0.000 0.903 206 Q HN 0.452 nan 8.270 nan 0.000 0.433 207 L N 0.037 121.053 121.223 -0.345 0.000 1.994 207 L HA -0.087 4.251 4.340 -0.002 0.000 0.208 207 L C 2.090 178.979 176.870 0.031 0.000 1.071 207 L CA 1.705 56.521 54.840 -0.040 0.000 0.745 207 L CB -0.756 41.347 42.059 0.073 0.000 0.892 207 L HN 0.394 nan 8.230 nan 0.000 0.431 208 I N -0.282 120.293 120.570 0.008 0.000 2.151 208 I HA -0.370 3.799 4.170 -0.002 0.000 0.243 208 I C 2.135 178.283 176.117 0.053 0.000 1.080 208 I CA 1.640 62.988 61.300 0.079 0.000 1.339 208 I CB -0.590 37.480 38.000 0.117 0.000 1.039 208 I HN 0.321 nan 8.210 nan 0.000 0.409 209 D N 0.060 120.427 120.400 -0.055 0.000 2.116 209 D HA -0.217 4.422 4.640 -0.002 0.000 0.193 209 D C 1.943 178.257 176.300 0.023 0.000 0.998 209 D CA 1.246 55.202 54.000 -0.073 0.000 0.836 209 D CB -0.308 40.365 40.800 -0.212 0.000 0.951 209 D HN 0.381 nan 8.370 nan 0.000 0.449 210 W N 0.731 122.035 121.300 0.007 0.000 2.355 210 W HA -0.016 4.642 4.660 -0.003 0.000 0.309 210 W C 2.447 178.956 176.519 -0.016 0.000 1.206 210 W CA 0.465 57.805 57.345 -0.008 0.000 1.284 210 W CB -1.067 28.385 29.460 -0.014 0.000 1.145 210 W HN 0.089 nan 8.180 nan 0.000 0.502 211 M N -0.342 119.387 119.600 0.215 0.000 2.229 211 M HA -0.159 4.320 4.480 -0.002 0.000 0.264 211 M C 1.812 178.124 176.300 0.019 0.000 1.063 211 M CA 1.479 56.841 55.300 0.104 0.000 1.114 211 M CB -0.579 32.079 32.600 0.096 0.000 1.387 211 M HN -0.011 nan 8.290 nan 0.000 0.420 212 E N 0.231 120.427 120.200 -0.007 0.000 2.208 212 E HA -0.044 4.304 4.350 -0.002 0.000 0.193 212 E C 1.279 177.849 176.600 -0.050 0.000 0.988 212 E CA 0.677 57.015 56.400 -0.104 0.000 0.828 212 E CB 0.119 29.757 29.700 -0.103 0.000 0.763 212 E HN 0.427 nan 8.360 nan 0.000 0.478 213 A N 1.393 124.224 122.820 0.019 0.000 2.359 213 A HA -0.005 4.313 4.320 -0.002 0.000 0.240 213 A C 0.084 177.686 177.584 0.029 0.000 1.306 213 A CA -0.211 51.846 52.037 0.034 0.000 0.898 213 A CB -0.084 18.964 19.000 0.079 0.000 0.956 213 A HN -0.010 nan 8.150 nan 0.000 0.497 214 D N 0.512 120.918 120.400 0.010 0.000 2.382 214 D HA 0.133 4.771 4.640 -0.002 0.000 0.259 214 D C 0.790 177.094 176.300 0.007 0.000 1.224 214 D CA 0.235 54.242 54.000 0.011 0.000 0.894 214 D CB 0.763 41.564 40.800 0.002 0.000 1.127 214 D HN -0.021 nan 8.370 nan 0.000 0.487 215 K N 2.783 123.195 120.400 0.019 0.000 2.374 215 K HA 0.061 4.379 4.320 -0.002 0.000 0.196 215 K C 1.252 177.867 176.600 0.024 0.000 1.023 215 K CA 0.267 56.567 56.287 0.021 0.000 1.103 215 K CB 0.418 32.936 32.500 0.030 0.000 0.848 215 K HN 0.450 nan 8.250 nan 0.000 0.528 216 V N -3.875 116.053 119.914 0.024 0.000 3.556 216 V HA 0.408 4.526 4.120 -0.002 0.000 0.287 216 V C 1.344 177.437 176.094 -0.003 0.000 1.422 216 V CA 0.395 62.705 62.300 0.017 0.000 1.038 216 V CB 0.381 32.224 31.823 0.033 0.000 0.850 216 V HN -0.032 nan 8.190 nan 0.000 0.437 217 A N 1.108 123.925 122.820 -0.005 0.000 2.337 217 A HA 0.529 4.848 4.320 -0.002 0.000 0.227 217 A C 2.039 179.610 177.584 -0.021 0.000 1.259 217 A CA 0.710 52.738 52.037 -0.014 0.000 0.870 217 A CB -0.934 18.058 19.000 -0.015 0.000 0.927 217 A HN 0.693 nan 8.150 nan 0.000 0.497 218 G N 2.203 110.991 108.800 -0.020 0.000 2.681 218 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.220 218 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.220 218 G C 0.050 174.932 174.900 -0.030 0.000 1.210 218 G CA 1.584 46.669 45.100 -0.025 0.000 0.783 218 G HN 0.539 nan 8.290 nan 0.000 0.609 219 P HA 0.077 nan 4.420 nan 0.000 0.229 219 P C 1.620 178.900 177.300 -0.033 0.000 1.160 219 P CA 0.624 63.706 63.100 -0.031 0.000 0.777 219 P CB 0.068 31.752 31.700 -0.027 0.000 0.814 220 L N -0.919 120.285 121.223 -0.032 0.000 2.195 220 L HA 0.072 4.410 4.340 -0.002 0.000 0.210 220 L C 2.674 179.523 176.870 -0.035 0.000 1.167 220 L CA 0.263 55.083 54.840 -0.032 0.000 2.087 220 L CB -1.278 40.763 42.059 -0.030 0.000 1.781 220 L HN -0.215 nan 8.230 nan 0.000 0.963 221 L N -0.639 120.568 121.223 -0.028 0.000 2.131 221 L HA -0.046 4.292 4.340 -0.002 0.000 0.206 221 L C 2.777 179.620 176.870 -0.046 0.000 1.087 221 L CA 0.847 55.671 54.840 -0.025 0.000 0.767 221 L CB -0.478 41.583 42.059 0.004 0.000 0.917 221 L HN 0.314 nan 8.230 nan 0.000 0.441 222 R N 0.381 120.854 120.500 -0.044 0.000 2.105 222 R HA -0.161 4.178 4.340 -0.002 0.000 0.239 222 R C 2.586 178.846 176.300 -0.067 0.000 1.135 222 R CA 1.725 57.793 56.100 -0.054 0.000 0.967 222 R CB -0.435 29.837 30.300 -0.046 0.000 0.861 222 R HN 0.462 nan 8.270 nan 0.000 0.442 223 S N -0.237 115.426 115.700 -0.061 0.000 2.469 223 S HA -0.049 4.420 4.470 -0.002 0.000 0.238 223 S C 1.732 176.280 174.600 -0.087 0.000 0.998 223 S CA 1.002 59.163 58.200 -0.065 0.000 0.957 223 S CB 0.221 63.390 63.200 -0.053 0.000 0.764 223 S HN 0.358 nan 8.310 nan 0.000 0.514 224 A N -0.086 122.670 122.820 -0.106 0.000 2.343 224 A HA 0.566 4.884 4.320 -0.002 0.000 0.223 224 A C 0.444 177.891 177.584 -0.228 0.000 1.214 224 A CA -0.442 51.509 52.037 -0.143 0.000 0.900 224 A CB -0.074 18.853 19.000 -0.123 0.000 0.942 224 A HN 0.461 nan 8.150 nan 0.000 0.507 225 L N 2.055 123.144 121.223 -0.223 0.000 2.360 225 L HA 0.405 4.743 4.340 -0.002 0.000 0.276 225 L C -2.403 174.244 176.870 -0.372 0.000 1.121 225 L CA -1.714 52.926 54.840 -0.334 0.000 0.845 225 L CB 0.386 42.344 42.059 -0.167 0.000 1.143 225 L HN 0.014 nan 8.230 nan 0.000 0.452 226 P HA 0.228 nan 4.420 nan 0.000 0.272 226 P C -1.028 176.171 177.300 -0.168 0.000 1.223 226 P CA -0.453 62.381 63.100 -0.444 0.000 0.784 226 P CB 0.524 31.841 31.700 -0.640 0.000 0.923 227 A N 1.787 124.572 122.820 -0.058 0.000 2.561 227 A HA 0.397 4.716 4.320 -0.002 0.000 0.234 227 A C 1.520 179.185 177.584 0.135 0.000 1.055 227 A CA 0.875 52.928 52.037 0.027 0.000 0.756 227 A CB -1.358 17.647 19.000 0.009 0.000 0.986 227 A HN 0.912 nan 8.150 nan 0.000 0.505 228 G N 0.356 109.241 108.800 0.142 0.000 2.217 228 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.246 228 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.246 228 G C -0.013 175.012 174.900 0.208 0.000 0.990 228 G CA 0.266 45.460 45.100 0.156 0.000 0.627 228 G HN 0.765 nan 8.290 nan 0.000 0.522 229 W N 0.378 121.648 121.300 -0.049 0.000 2.215 229 W HA 0.718 5.378 4.660 -0.001 0.000 0.342 229 W C 0.483 177.018 176.519 0.028 0.000 1.237 229 W CA -1.021 56.297 57.345 -0.045 0.000 1.283 229 W CB 0.301 29.689 29.460 -0.119 0.000 1.131 229 W HN 0.120 nan 8.180 nan 0.000 0.606 230 F N 3.999 123.991 119.950 0.070 0.000 2.399 230 F HA 0.654 5.179 4.527 -0.002 0.000 0.334 230 F C -0.735 175.124 175.800 0.098 0.000 1.097 230 F CA -1.089 56.937 58.000 0.044 0.000 1.076 230 F CB 0.482 39.466 39.000 -0.027 0.000 1.162 230 F HN 0.156 nan 8.300 nan 0.000 0.495 231 I N 4.709 124.869 120.570 -0.684 0.000 2.644 231 I HA 0.650 4.819 4.170 -0.002 0.000 0.291 231 I C -1.778 173.933 176.117 -0.676 0.000 1.180 231 I CA -0.560 60.463 61.300 -0.462 0.000 1.040 231 I CB 1.766 39.689 38.000 -0.129 0.000 1.255 231 I HN 0.799 nan 8.210 nan 0.000 0.422 232 A N 5.914 128.512 122.820 -0.370 0.000 2.340 232 A HA 0.746 5.065 4.320 -0.002 0.000 0.297 232 A C -1.500 176.068 177.584 -0.025 0.000 1.195 232 A CA -0.447 51.490 52.037 -0.167 0.000 0.769 232 A CB 0.608 19.620 19.000 0.020 0.000 1.163 232 A HN 0.689 nan 8.150 nan 0.000 0.472 233 D N 1.078 121.463 120.400 -0.024 0.000 2.592 233 D HA 0.791 5.430 4.640 -0.002 0.000 0.263 233 D C -0.852 175.453 176.300 0.009 0.000 1.132 233 D CA -0.730 53.271 54.000 0.001 0.000 0.996 233 D CB 1.407 42.200 40.800 -0.012 0.000 1.442 233 D HN 0.233 nan 8.370 nan 0.000 0.486 234 K N -0.410 119.993 120.400 0.005 0.000 2.550 234 K HA 0.531 4.850 4.320 -0.002 0.000 0.252 234 K C -1.306 175.293 176.600 -0.002 0.000 0.943 234 K CA -0.395 55.895 56.287 0.005 0.000 0.806 234 K CB 1.714 34.220 32.500 0.010 0.000 1.289 234 K HN 0.620 nan 8.250 nan 0.000 0.435 235 S N 1.121 116.822 115.700 0.002 0.000 2.704 235 S HA 0.946 5.415 4.470 -0.002 0.000 0.305 235 S C -0.000 174.622 174.600 0.037 0.000 1.107 235 S CA -0.513 57.688 58.200 0.002 0.000 0.993 235 S CB 1.740 64.935 63.200 -0.008 0.000 1.110 235 S HN 0.756 nan 8.310 nan 0.000 0.534 236 G N -0.926 107.908 108.800 0.057 0.000 2.660 236 G HA2 0.780 4.739 3.960 -0.002 0.000 0.294 236 G HA3 0.780 4.739 3.960 -0.002 0.000 0.294 236 G C -1.396 173.553 174.900 0.081 0.000 1.369 236 G CA -0.579 44.578 45.100 0.096 0.000 0.912 236 G HN 1.251 nan 8.290 nan 0.000 0.479 237 A N -0.621 122.243 122.820 0.073 0.000 2.515 237 A HA 1.011 5.329 4.320 -0.002 0.000 0.298 237 A C -0.011 177.614 177.584 0.068 0.000 1.059 237 A CA 0.004 52.076 52.037 0.059 0.000 0.698 237 A CB 1.941 20.950 19.000 0.015 0.000 1.289 237 A HN 2.034 nan 8.150 nan 0.000 0.404 241 R N -0.329 120.192 120.500 0.035 0.000 3.525 241 R HA -0.234 4.105 4.340 -0.002 0.000 0.276 241 R C 0.589 176.917 176.300 0.048 0.000 1.116 241 R CA 0.853 56.974 56.100 0.036 0.000 0.745 241 R CB -2.397 27.922 30.300 0.032 0.000 1.185 241 R HN 1.202 nan 8.270 nan 0.000 0.454 242 G N -0.600 108.228 108.800 0.047 0.000 2.155 242 G HA2 -0.376 3.582 3.960 -0.002 0.000 0.257 242 G HA3 -0.376 3.582 3.960 -0.002 0.000 0.257 242 G C 0.174 175.120 174.900 0.077 0.000 0.983 242 G CA 0.498 45.630 45.100 0.054 0.000 0.676 242 G HN 0.478 nan 8.290 nan 0.000 0.528 243 S N -0.446 115.307 115.700 0.088 0.000 2.549 243 S HA 0.655 5.123 4.470 -0.002 0.000 0.279 243 S C 0.373 175.046 174.600 0.121 0.000 1.321 243 S CA 0.172 58.449 58.200 0.128 0.000 1.054 243 S CB 1.827 65.106 63.200 0.132 0.000 0.899 243 S HN 0.762 nan 8.310 nan 0.000 0.497 244 R N 0.484 121.074 120.500 0.150 0.000 2.604 244 R HA 0.662 5.001 4.340 -0.002 0.000 0.270 244 R C -0.534 175.844 176.300 0.130 0.000 1.052 244 R CA -0.033 56.134 56.100 0.110 0.000 0.902 244 R CB 1.530 31.868 30.300 0.062 0.000 1.233 244 R HN 0.872 nan 8.270 nan 0.000 0.455 245 G N 1.976 110.820 108.800 0.073 0.000 2.559 245 G HA2 0.625 4.583 3.960 -0.002 0.000 0.291 245 G HA3 0.625 4.583 3.960 -0.002 0.000 0.291 245 G C -1.849 172.960 174.900 -0.152 0.000 1.424 245 G CA -0.408 44.640 45.100 -0.086 0.000 0.786 245 G HN 0.671 nan 8.290 nan 0.000 0.485 246 I N -0.216 120.163 120.570 -0.317 0.000 2.787 246 I HA 0.654 4.823 4.170 -0.002 0.000 0.294 246 I C -1.430 174.539 176.117 -0.247 0.000 1.365 246 I CA -1.296 59.889 61.300 -0.191 0.000 1.029 246 I CB 2.177 40.118 38.000 -0.099 0.000 1.313 246 I HN 0.747 nan 8.210 nan 0.000 0.431 247 I N 4.539 125.032 120.570 -0.127 0.000 2.569 247 I HA 1.006 5.175 4.170 -0.002 0.000 0.296 247 I C -0.892 175.220 176.117 -0.007 0.000 1.028 247 I CA -0.397 60.858 61.300 -0.074 0.000 1.082 247 I CB 1.922 39.910 38.000 -0.021 0.000 1.264 247 I HN 0.644 nan 8.210 nan 0.000 0.429 248 A N 4.085 126.921 122.820 0.025 0.000 2.574 248 A HA 0.907 5.226 4.320 -0.002 0.000 0.297 248 A C -1.108 176.546 177.584 0.117 0.000 1.062 248 A CA -0.518 51.559 52.037 0.066 0.000 0.686 248 A CB 1.650 20.691 19.000 0.067 0.000 1.285 248 A HN 1.261 nan 8.150 nan 0.000 0.403 249 A N 1.511 124.430 122.820 0.164 0.000 2.288 249 A HA 0.787 5.105 4.320 -0.002 0.000 0.320 249 A C -0.382 177.412 177.584 0.350 0.000 1.217 249 A CA -0.328 51.856 52.037 0.246 0.000 0.840 249 A CB 0.170 19.337 19.000 0.279 0.000 1.179 249 A HN 2.096 nan 8.150 nan 0.000 0.504 250 L N 0.558 122.013 121.223 0.386 0.000 2.415 250 L HA 1.078 5.416 4.340 -0.002 0.000 0.256 250 L C -0.260 176.850 176.870 0.400 0.000 1.010 250 L CA -0.548 54.562 54.840 0.449 0.000 0.826 250 L CB 2.182 44.469 42.059 0.380 0.000 1.405 250 L HN 1.128 nan 8.230 nan 0.000 0.410 251 G N 0.370 109.283 108.800 0.189 0.000 2.451 251 G HA2 0.570 4.529 3.960 -0.002 0.000 0.292 251 G HA3 0.570 4.529 3.960 -0.002 0.000 0.292 251 G C -3.441 170.829 174.900 -1.051 0.000 1.427 251 G CA -0.703 44.168 45.100 -0.382 0.000 0.792 251 G HN 0.543 nan 8.290 nan 0.000 0.498 255 G N 1.338 110.056 108.800 -0.137 0.000 2.269 255 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.277 255 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.277 255 G C 0.236 175.089 174.900 -0.078 0.000 1.008 255 G CA 0.728 45.821 45.100 -0.011 0.000 0.774 255 G HN 0.196 nan 8.290 nan 0.000 0.511 256 K N 0.071 120.345 120.400 -0.210 0.000 2.422 256 K HA 0.477 4.796 4.320 -0.002 0.000 0.251 256 K C -2.834 173.538 176.600 -0.380 0.000 0.933 256 K CA -2.130 53.923 56.287 -0.391 0.000 0.798 256 K CB 3.002 35.341 32.500 -0.268 0.000 1.238 256 K HN -0.009 nan 8.250 nan 0.000 0.428 257 P HA 0.122 nan 4.420 nan 0.000 0.281 257 P C 0.045 177.318 177.300 -0.045 0.000 1.252 257 P CA -0.137 62.868 63.100 -0.158 0.000 0.778 257 P CB 0.806 32.403 31.700 -0.171 0.000 0.895 258 S N 2.124 117.899 115.700 0.125 0.000 2.787 258 S HA 0.306 4.774 4.470 -0.002 0.000 0.255 258 S C 0.532 175.216 174.600 0.139 0.000 1.051 258 S CA -0.436 57.839 58.200 0.125 0.000 1.124 258 S CB 0.342 63.637 63.200 0.159 0.000 1.104 258 S HN 0.373 nan 8.310 nan 0.000 0.623 259 R N -0.108 120.530 120.500 0.231 0.000 2.774 259 R HA 0.648 4.987 4.340 -0.002 0.000 0.272 259 R C -1.781 174.617 176.300 0.164 0.000 1.000 259 R CA -0.635 55.545 56.100 0.132 0.000 0.906 259 R CB 1.655 31.969 30.300 0.023 0.000 1.227 259 R HN 0.144 nan 8.270 nan 0.000 0.468 260 I N 1.475 122.092 120.570 0.078 0.000 2.441 260 I HA 0.369 4.538 4.170 -0.002 0.000 0.295 260 I C -0.664 175.472 176.117 0.032 0.000 0.994 260 I CA -0.866 60.477 61.300 0.073 0.000 1.144 260 I CB 2.094 40.118 38.000 0.040 0.000 1.314 260 I HN 0.165 nan 8.210 nan 0.000 0.445 261 V N 6.965 126.910 119.914 0.052 0.000 2.495 261 V HA 0.461 4.579 4.120 -0.002 0.000 0.298 261 V C -0.354 175.709 176.094 -0.052 0.000 1.031 261 V CA -0.699 61.600 62.300 -0.002 0.000 0.871 261 V CB 1.975 33.868 31.823 0.117 0.000 0.988 261 V HN 0.355 nan 8.190 nan 0.000 0.432 262 V N 6.355 126.186 119.914 -0.139 0.000 2.444 262 V HA 0.563 4.682 4.120 -0.002 0.000 0.294 262 V C -0.427 175.564 176.094 -0.171 0.000 1.022 262 V CA -0.338 61.859 62.300 -0.171 0.000 0.850 262 V CB 1.745 33.506 31.823 -0.104 0.000 0.992 262 V HN 0.704 nan 8.190 nan 0.000 0.426 263 I N 5.432 125.843 120.570 -0.265 0.000 2.447 263 I HA 0.551 4.719 4.170 -0.002 0.000 0.287 263 I C -1.296 174.557 176.117 -0.439 0.000 1.023 263 I CA -0.550 60.644 61.300 -0.177 0.000 1.083 263 I CB 1.825 39.806 38.000 -0.031 0.000 1.245 263 I HN 0.459 nan 8.210 nan 0.000 0.434 264 Y N 3.067 123.213 120.300 -0.257 0.000 2.536 264 Y HA 0.692 5.240 4.550 -0.002 0.000 0.347 264 Y C 0.247 175.965 175.900 -0.302 0.000 1.000 264 Y CA -0.752 57.159 58.100 -0.314 0.000 1.051 264 Y CB 2.503 40.660 38.460 -0.505 0.000 1.259 264 Y HN 0.432 nan 8.280 nan 0.000 0.468 265 T N 0.392 115.058 114.554 0.188 0.000 2.894 265 T HA 0.668 5.017 4.350 -0.002 0.000 0.309 265 T C -1.442 173.475 174.700 0.362 0.000 1.208 265 T CA -0.360 61.912 62.100 0.287 0.000 1.016 265 T CB 1.717 70.677 68.868 0.153 0.000 1.192 265 T HN 0.727 nan 8.240 nan 0.000 0.491 266 T N 0.566 115.329 114.554 0.348 0.000 2.889 266 T HA 0.602 4.950 4.350 -0.002 0.000 0.315 266 T C 0.669 175.450 174.700 0.134 0.000 1.291 266 T CA 0.958 63.184 62.100 0.210 0.000 1.028 266 T CB 0.836 69.816 68.868 0.186 0.000 1.235 266 T HN 1.826 nan 8.240 nan 0.000 0.491 267 G N 1.755 110.607 108.800 0.087 0.000 2.213 267 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.226 267 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.226 267 G C 0.401 175.334 174.900 0.055 0.000 0.992 267 G CA 0.487 45.623 45.100 0.059 0.000 0.632 267 G HN 1.175 nan 8.290 nan 0.000 0.511 268 S N -0.327 115.411 115.700 0.064 0.000 2.592 268 S HA 0.497 4.966 4.470 -0.002 0.000 0.271 268 S C 1.084 175.706 174.600 0.037 0.000 1.326 268 S CA 0.521 58.751 58.200 0.049 0.000 1.024 268 S CB 1.356 64.587 63.200 0.051 0.000 0.921 268 S HN 0.386 nan 8.310 nan 0.000 0.527 269 Q N 1.485 121.302 119.800 0.028 0.000 2.282 269 Q HA 0.324 4.662 4.340 -0.002 0.000 0.206 269 Q C 0.443 176.454 176.000 0.018 0.000 0.878 269 Q CA -0.299 55.517 55.803 0.022 0.000 0.944 269 Q CB 0.465 29.213 28.738 0.018 0.000 1.100 269 Q HN 0.809 nan 8.270 nan 0.000 0.509 270 A N 1.016 123.848 122.820 0.019 0.000 2.466 270 A HA 0.201 4.520 4.320 -0.002 0.000 0.238 270 A C 0.672 178.262 177.584 0.011 0.000 1.074 270 A CA -0.096 51.949 52.037 0.013 0.000 0.774 270 A CB 0.126 19.133 19.000 0.012 0.000 1.015 270 A HN 0.361 nan 8.150 nan 0.000 0.498 271 T N -0.006 114.552 114.554 0.006 0.000 2.734 271 T HA 0.178 4.527 4.350 -0.002 0.000 0.314 271 T C 1.105 175.806 174.700 0.002 0.000 1.057 271 T CA 0.618 62.720 62.100 0.003 0.000 1.047 271 T CB 0.177 69.044 68.868 -0.001 0.000 0.991 271 T HN 0.644 nan 8.240 nan 0.000 0.540 272 M N 0.804 120.403 119.600 -0.002 0.000 2.117 272 M HA -0.059 4.420 4.480 -0.002 0.000 0.262 272 M C 1.549 177.844 176.300 -0.008 0.000 1.065 272 M CA 1.811 57.108 55.300 -0.005 0.000 1.114 272 M CB -1.101 31.492 32.600 -0.011 0.000 1.361 272 M HN 0.725 nan 8.290 nan 0.000 0.408 273 D N 0.069 120.463 120.400 -0.010 0.000 2.104 273 D HA -0.168 4.470 4.640 -0.002 0.000 0.194 273 D C 1.954 178.246 176.300 -0.013 0.000 0.994 273 D CA 1.652 55.645 54.000 -0.013 0.000 0.830 273 D CB -0.304 40.488 40.800 -0.013 0.000 0.959 273 D HN 0.546 nan 8.370 nan 0.000 0.452 274 E N 0.292 120.487 120.200 -0.009 0.000 2.058 274 E HA -0.160 4.189 4.350 -0.002 0.000 0.194 274 E C 2.273 178.868 176.600 -0.009 0.000 0.997 274 E CA 0.917 57.312 56.400 -0.009 0.000 0.801 274 E CB 0.035 29.733 29.700 -0.004 0.000 0.746 274 E HN 0.198 nan 8.360 nan 0.000 0.450 275 R N 0.523 121.021 120.500 -0.003 0.000 2.081 275 R HA -0.100 4.239 4.340 -0.002 0.000 0.235 275 R C 2.128 178.422 176.300 -0.010 0.000 1.131 275 R CA 1.329 57.429 56.100 -0.000 0.000 0.960 275 R CB -0.241 30.066 30.300 0.012 0.000 0.856 275 R HN 0.141 nan 8.270 nan 0.000 0.436 276 N N 0.710 119.402 118.700 -0.013 0.000 2.084 276 N HA -0.143 4.595 4.740 -0.002 0.000 0.190 276 N C 1.706 177.200 175.510 -0.027 0.000 1.030 276 N CA 1.289 54.327 53.050 -0.020 0.000 0.849 276 N CB -0.227 38.248 38.487 -0.021 0.000 1.012 276 N HN 0.225 nan 8.380 nan 0.000 0.423 277 R N 0.542 121.026 120.500 -0.026 0.000 2.091 277 R HA -0.060 4.278 4.340 -0.002 0.000 0.238 277 R C 2.035 178.312 176.300 -0.037 0.000 1.136 277 R CA 0.993 57.074 56.100 -0.031 0.000 0.959 277 R CB -0.161 30.123 30.300 -0.027 0.000 0.856 277 R HN 0.301 nan 8.270 nan 0.000 0.437 278 Q N 0.648 120.427 119.800 -0.035 0.000 2.050 278 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 278 Q C 2.245 178.211 176.000 -0.057 0.000 0.980 278 Q CA 1.450 57.226 55.803 -0.046 0.000 0.840 278 Q CB -0.277 28.438 28.738 -0.039 0.000 0.898 278 Q HN 0.377 nan 8.270 nan 0.000 0.424 279 I N 0.721 121.263 120.570 -0.046 0.000 2.286 279 I HA -0.260 3.909 4.170 -0.002 0.000 0.248 279 I C 2.238 178.327 176.117 -0.047 0.000 1.115 279 I CA 1.174 62.446 61.300 -0.047 0.000 1.392 279 I CB -0.308 37.670 38.000 -0.036 0.000 1.065 279 I HN 0.073 nan 8.210 nan 0.000 0.418 280 A N -0.146 122.647 122.820 -0.045 0.000 1.969 280 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 280 A C 2.221 179.772 177.584 -0.055 0.000 1.169 280 A CA 1.224 53.233 52.037 -0.048 0.000 0.635 280 A CB -0.310 18.662 19.000 -0.047 0.000 0.810 280 A HN 0.284 nan 8.150 nan 0.000 0.445 281 E N 0.113 120.278 120.200 -0.059 0.000 2.106 281 E HA -0.118 4.230 4.350 -0.002 0.000 0.192 281 E C 1.904 178.460 176.600 -0.074 0.000 0.984 281 E CA 0.936 57.298 56.400 -0.064 0.000 0.806 281 E CB -0.374 29.288 29.700 -0.063 0.000 0.750 281 E HN 0.730 nan 8.360 nan 0.000 0.458 282 I N 0.640 121.152 120.570 -0.097 0.000 2.179 282 I HA -0.201 3.968 4.170 -0.002 0.000 0.242 282 I C 2.503 178.582 176.117 -0.063 0.000 1.088 282 I CA 1.361 62.577 61.300 -0.140 0.000 1.357 282 I CB -0.656 37.212 38.000 -0.219 0.000 1.051 282 I HN 0.114 nan 8.210 nan 0.000 0.409 283 G N 0.652 109.435 108.800 -0.028 0.000 2.529 283 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.219 283 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.219 283 G C 1.861 176.752 174.900 -0.016 0.000 1.177 283 G CA 1.097 46.201 45.100 0.007 0.000 0.773 283 G HN 0.513 nan 8.290 nan 0.000 0.573 284 A N 0.307 123.095 122.820 -0.052 0.000 1.917 284 A HA -0.092 4.226 4.320 -0.002 0.000 0.219 284 A C 2.675 180.230 177.584 -0.048 0.000 1.182 284 A CA 2.604 54.595 52.037 -0.077 0.000 0.633 284 A CB -0.935 18.019 19.000 -0.077 0.000 0.819 284 A HN 0.486 nan 8.150 nan 0.000 0.448 285 S N -0.220 115.478 115.700 -0.004 0.000 2.356 285 S HA -0.139 4.329 4.470 -0.002 0.000 0.223 285 S C 1.984 176.685 174.600 0.170 0.000 1.032 285 S CA 1.606 59.855 58.200 0.081 0.000 1.005 285 S CB -0.675 62.571 63.200 0.076 0.000 0.867 285 S HN 0.753 nan 8.310 nan 0.000 0.449 286 L N 0.066 121.391 121.223 0.170 0.000 2.201 286 L HA 0.089 4.428 4.340 -0.002 0.000 0.212 286 L C 2.026 179.142 176.870 0.409 0.000 1.105 286 L CA 1.242 56.260 54.840 0.296 0.000 0.775 286 L CB -0.739 41.525 42.059 0.341 0.000 0.913 286 L HN 0.209 nan 8.230 nan 0.000 0.440 287 I N 0.666 121.372 120.570 0.226 0.000 2.202 287 I HA -0.200 3.969 4.170 -0.002 0.000 0.242 287 I C 2.660 178.812 176.117 0.059 0.000 1.091 287 I CA 1.471 62.813 61.300 0.071 0.000 1.368 287 I CB -1.057 36.759 38.000 -0.307 0.000 1.058 287 I HN 0.488 nan 8.210 nan 0.000 0.410 288 K N 0.234 120.590 120.400 -0.073 0.000 2.057 288 K HA -0.188 4.131 4.320 -0.002 0.000 0.207 288 K C 1.654 178.063 176.600 -0.318 0.000 1.049 288 K CA 1.336 57.471 56.287 -0.253 0.000 0.931 288 K CB -0.030 32.219 32.500 -0.418 0.000 0.714 288 K HN 0.415 nan 8.250 nan 0.000 0.440 289 H N -1.053 118.073 119.070 0.093 0.000 2.524 289 H HA -0.027 4.527 4.556 -0.003 0.000 0.280 289 H C 0.459 175.903 175.328 0.193 0.000 1.018 289 H CA -0.268 55.817 56.048 0.061 0.000 1.165 289 H CB -0.236 29.494 29.762 -0.054 0.000 1.411 289 H HN 0.320 nan 8.280 nan 0.000 0.569 290 W N 0.000 121.387 121.300 0.145 0.000 2.388 290 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 290 W CA 0.000 57.461 57.345 0.194 0.000 1.226 290 W CB 0.000 29.633 29.460 0.288 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535