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 1tem_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRID AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPVA 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 0.000 175.280 175.328 -0.079 0.000 0.993 26 H CA 0.000 56.023 56.048 -0.041 0.000 1.023 26 H CB 0.000 29.724 29.762 -0.063 0.000 1.292 27 P HA -0.179 nan 4.420 nan 0.000 0.221 27 P C 0.857 178.140 177.300 -0.027 0.000 1.145 27 P CA 1.111 64.164 63.100 -0.078 0.000 0.795 27 P CB 0.507 32.126 31.700 -0.135 0.000 0.775 28 E N -0.368 119.845 120.200 0.021 0.000 2.204 28 E HA -0.078 4.264 4.350 -0.013 0.000 0.194 28 E C 1.880 178.421 176.600 -0.100 0.000 0.989 28 E CA 1.172 57.513 56.400 -0.099 0.000 0.824 28 E CB -0.932 28.535 29.700 -0.389 0.000 0.756 28 E HN 0.297 nan 8.360 nan 0.000 0.477 29 T N 1.524 116.032 114.554 -0.076 0.000 2.904 29 T HA -0.018 4.324 4.350 -0.013 0.000 0.267 29 T C 2.058 176.639 174.700 -0.198 0.000 1.059 29 T CA 0.479 62.521 62.100 -0.096 0.000 1.137 29 T CB -0.052 68.795 68.868 -0.035 0.000 0.879 29 T HN 0.110 nan 8.240 nan 0.000 0.467 30 L N 0.663 121.813 121.223 -0.121 0.000 2.141 30 L HA -0.049 4.283 4.340 -0.013 0.000 0.209 30 L C 2.599 179.370 176.870 -0.164 0.000 1.094 30 L CA 0.673 55.435 54.840 -0.130 0.000 0.763 30 L CB -0.679 41.411 42.059 0.052 0.000 0.908 30 L HN 0.146 nan 8.230 nan 0.000 0.437 31 V N 0.281 120.135 119.914 -0.099 0.000 2.343 31 V HA -0.289 3.823 4.120 -0.013 0.000 0.247 31 V C 2.606 178.623 176.094 -0.128 0.000 1.051 31 V CA 1.950 64.202 62.300 -0.080 0.000 1.036 31 V CB -0.422 31.375 31.823 -0.044 0.000 0.654 31 V HN 0.379 nan 8.190 nan 0.000 0.451 32 K N 0.326 120.635 120.400 -0.151 0.000 2.097 32 K HA -0.095 4.217 4.320 -0.013 0.000 0.205 32 K C 1.811 178.259 176.600 -0.252 0.000 1.050 32 K CA 1.573 57.762 56.287 -0.163 0.000 0.938 32 K CB -0.657 31.761 32.500 -0.136 0.000 0.718 32 K HN 0.290 nan 8.250 nan 0.000 0.442 33 V N 1.588 121.264 119.914 -0.397 0.000 2.343 33 V HA -0.193 3.919 4.120 -0.013 0.000 0.247 33 V C 2.530 178.276 176.094 -0.580 0.000 1.051 33 V CA 1.828 63.784 62.300 -0.573 0.000 1.036 33 V CB -0.529 30.768 31.823 -0.876 0.000 0.654 33 V HN 0.374 nan 8.190 nan 0.000 0.451 34 K N 0.440 120.530 120.400 -0.516 0.000 2.057 34 K HA -0.244 4.069 4.320 -0.013 0.000 0.207 34 K C 1.916 178.443 176.600 -0.121 0.000 1.049 34 K CA 2.145 58.281 56.287 -0.252 0.000 0.931 34 K CB -0.469 32.000 32.500 -0.052 0.000 0.714 34 K HN 0.548 nan 8.250 nan 0.000 0.440 35 D N 0.062 120.388 120.400 -0.123 0.000 2.144 35 D HA -0.097 4.535 4.640 -0.013 0.000 0.199 35 D C 1.659 177.915 176.300 -0.073 0.000 0.984 35 D CA 1.501 55.457 54.000 -0.074 0.000 0.834 35 D CB 0.014 40.772 40.800 -0.071 0.000 0.955 35 D HN 0.266 nan 8.370 nan 0.000 0.465 36 A N 0.449 123.201 122.820 -0.113 0.000 1.902 36 A HA -0.194 4.119 4.320 -0.013 0.000 0.217 36 A C 2.122 179.679 177.584 -0.045 0.000 1.181 36 A CA 1.544 53.529 52.037 -0.087 0.000 0.623 36 A CB -0.604 18.321 19.000 -0.125 0.000 0.818 36 A HN 0.319 nan 8.150 nan 0.000 0.443 37 E N -0.198 119.976 120.200 -0.044 0.000 2.110 37 E HA -0.187 4.156 4.350 -0.013 0.000 0.193 37 E C 1.385 178.004 176.600 0.033 0.000 0.988 37 E CA 1.202 57.620 56.400 0.030 0.000 0.804 37 E CB -0.229 29.526 29.700 0.092 0.000 0.745 37 E HN 0.558 nan 8.360 nan 0.000 0.458 38 D N 0.789 121.198 120.400 0.015 0.000 2.097 38 D HA -0.142 4.490 4.640 -0.013 0.000 0.195 38 D C 2.056 178.363 176.300 0.010 0.000 0.989 38 D CA 0.982 54.992 54.000 0.017 0.000 0.827 38 D CB -0.179 40.625 40.800 0.008 0.000 0.966 38 D HN 0.221 nan 8.370 nan 0.000 0.456 39 Q N -0.083 119.717 119.800 -0.001 0.000 2.079 39 Q HA -0.040 4.293 4.340 -0.013 0.000 0.200 39 Q C 2.415 178.419 176.000 0.006 0.000 0.974 39 Q CA 0.743 56.545 55.803 -0.002 0.000 0.840 39 Q CB 0.030 28.760 28.738 -0.014 0.000 0.898 39 Q HN 0.346 nan 8.270 nan 0.000 0.430 40 L N -0.947 120.283 121.223 0.012 0.000 2.375 40 L HA 0.148 4.480 4.340 -0.013 0.000 0.215 40 L C 1.092 177.982 176.870 0.034 0.000 1.108 40 L CA 0.374 55.227 54.840 0.023 0.000 0.830 40 L CB -0.190 41.886 42.059 0.028 0.000 0.959 40 L HN 0.332 nan 8.230 nan 0.000 0.457 41 G N 1.066 109.888 108.800 0.037 0.000 2.295 41 G HA2 -0.085 3.867 3.960 -0.013 0.000 0.287 41 G HA3 -0.085 3.867 3.960 -0.013 0.000 0.287 41 G C 0.033 174.967 174.900 0.057 0.000 1.055 41 G CA 0.339 45.465 45.100 0.043 0.000 0.922 41 G HN 0.646 nan 8.290 nan 0.000 0.503 42 A N -0.939 121.928 122.820 0.077 0.000 2.586 42 A HA 0.852 5.164 4.320 -0.013 0.000 0.290 42 A C 0.054 177.730 177.584 0.153 0.000 1.086 42 A CA -0.670 51.429 52.037 0.104 0.000 0.665 42 A CB 0.911 19.973 19.000 0.104 0.000 1.279 42 A HN 0.575 nan 8.150 nan 0.000 0.423 43 R N -0.200 120.423 120.500 0.205 0.000 2.543 43 R HA 0.486 4.818 4.340 -0.013 0.000 0.277 43 R C -1.039 175.499 176.300 0.396 0.000 1.074 43 R CA -0.090 56.201 56.100 0.319 0.000 1.076 43 R CB 0.850 31.350 30.300 0.334 0.000 0.993 43 R HN 0.385 nan 8.270 nan 0.000 0.459 44 V N 1.701 121.846 119.914 0.386 0.000 2.577 44 V HA 0.424 4.537 4.120 -0.013 0.000 0.303 44 V C 0.219 176.486 176.094 0.288 0.000 1.042 44 V CA -0.790 61.634 62.300 0.207 0.000 0.872 44 V CB 2.027 33.884 31.823 0.057 0.000 0.998 44 V HN 0.958 nan 8.190 nan 0.000 0.423 45 G N 3.102 111.822 108.800 -0.135 0.000 2.356 45 G HA2 0.625 4.577 3.960 -0.013 0.000 0.322 45 G HA3 0.625 4.577 3.960 -0.013 0.000 0.322 45 G C -1.711 173.246 174.900 0.096 0.000 1.125 45 G CA -0.396 44.688 45.100 -0.027 0.000 0.885 45 G HN 0.659 nan 8.290 nan 0.000 0.467 46 Y N 1.700 122.061 120.300 0.102 0.000 2.513 46 Y HA 0.727 5.266 4.550 -0.017 0.000 0.340 46 Y C -1.354 174.598 175.900 0.086 0.000 1.055 46 Y CA -1.286 56.844 58.100 0.051 0.000 1.020 46 Y CB 2.074 40.555 38.460 0.035 0.000 1.301 46 Y HN 0.621 nan 8.280 nan 0.000 0.453 47 I N 4.528 124.673 120.570 -0.708 0.000 2.787 47 I HA 0.361 4.523 4.170 -0.013 0.000 0.294 47 I C -1.943 173.771 176.117 -0.673 0.000 1.365 47 I CA -0.431 60.554 61.300 -0.525 0.000 1.029 47 I CB 2.036 39.931 38.000 -0.176 0.000 1.313 47 I HN 0.819 nan 8.210 nan 0.000 0.431 48 E N 6.928 126.867 120.200 -0.436 0.000 2.191 48 E HA 0.518 4.860 4.350 -0.013 0.000 0.263 48 E C -2.034 174.476 176.600 -0.150 0.000 0.881 48 E CA -0.723 55.517 56.400 -0.268 0.000 0.757 48 E CB 2.151 31.758 29.700 -0.155 0.000 1.147 48 E HN 0.519 nan 8.360 nan 0.000 0.414 49 L N 3.959 125.114 121.223 -0.112 0.000 2.365 49 L HA 0.400 4.732 4.340 -0.013 0.000 0.273 49 L C -0.960 175.870 176.870 -0.067 0.000 1.000 49 L CA -0.527 54.267 54.840 -0.077 0.000 0.819 49 L CB 1.918 43.944 42.059 -0.055 0.000 1.284 49 L HN 0.518 nan 8.230 nan 0.000 0.418 50 D N 2.505 122.865 120.400 -0.065 0.000 2.343 50 D HA 0.090 4.723 4.640 -0.013 0.000 0.255 50 D C 0.935 177.215 176.300 -0.033 0.000 1.187 50 D CA -0.071 53.893 54.000 -0.060 0.000 0.875 50 D CB 1.054 41.818 40.800 -0.061 0.000 1.136 50 D HN 0.557 nan 8.370 nan 0.000 0.469 51 L N 4.862 126.076 121.223 -0.016 0.000 2.046 51 L HA -0.091 4.241 4.340 -0.013 0.000 0.208 51 L C 1.630 178.492 176.870 -0.015 0.000 1.077 51 L CA 1.799 56.636 54.840 -0.005 0.000 0.747 51 L CB -0.983 41.082 42.059 0.010 0.000 0.896 51 L HN 0.616 nan 8.230 nan 0.000 0.432 52 N N -1.127 117.561 118.700 -0.020 0.000 2.109 52 N HA -0.180 4.553 4.740 -0.013 0.000 0.188 52 N C 1.858 177.354 175.510 -0.023 0.000 1.034 52 N CA 1.813 54.849 53.050 -0.023 0.000 0.846 52 N CB -0.183 38.290 38.487 -0.025 0.000 1.010 52 N HN 0.495 nan 8.380 nan 0.000 0.425 53 S N -2.082 113.602 115.700 -0.026 0.000 2.486 53 S HA 0.263 4.726 4.470 -0.013 0.000 0.220 53 S C 1.534 176.118 174.600 -0.027 0.000 1.011 53 S CA 0.519 58.703 58.200 -0.026 0.000 0.921 53 S CB -0.068 63.115 63.200 -0.028 0.000 0.785 53 S HN 0.609 nan 8.310 nan 0.000 0.517 54 G N 1.558 110.342 108.800 -0.028 0.000 2.143 54 G HA2 -0.307 3.646 3.960 -0.013 0.000 0.249 54 G HA3 -0.307 3.646 3.960 -0.013 0.000 0.249 54 G C -0.059 174.822 174.900 -0.032 0.000 0.981 54 G CA 0.351 45.435 45.100 -0.028 0.000 0.665 54 G HN 0.768 nan 8.290 nan 0.000 0.528 55 K N 0.574 120.953 120.400 -0.035 0.000 2.368 55 K HA 0.455 4.767 4.320 -0.013 0.000 0.282 55 K C 0.644 177.218 176.600 -0.042 0.000 1.035 55 K CA -0.642 55.623 56.287 -0.037 0.000 0.973 55 K CB 0.129 32.606 32.500 -0.038 0.000 0.957 55 K HN 0.248 nan 8.250 nan 0.000 0.474 56 I N 6.954 127.502 120.570 -0.036 0.000 2.379 56 I HA -0.055 4.107 4.170 -0.013 0.000 0.290 56 I C 1.124 177.219 176.117 -0.036 0.000 1.063 56 I CA -0.137 61.141 61.300 -0.037 0.000 1.351 56 I CB 0.664 38.650 38.000 -0.024 0.000 1.410 56 I HN 0.681 nan 8.210 nan 0.000 0.505 57 L N 4.615 125.808 121.223 -0.049 0.000 2.168 57 L HA 0.157 4.489 4.340 -0.013 0.000 0.203 57 L C 0.589 177.456 176.870 -0.004 0.000 1.078 57 L CA 0.872 55.685 54.840 -0.044 0.000 0.780 57 L CB -0.085 41.925 42.059 -0.082 0.000 0.939 57 L HN 0.564 nan 8.230 nan 0.000 0.451 58 E N -0.710 119.501 120.200 0.018 0.000 2.372 58 E HA 0.447 4.790 4.350 -0.013 0.000 0.279 58 E C -1.316 175.351 176.600 0.111 0.000 0.946 58 E CA -0.414 56.048 56.400 0.104 0.000 0.769 58 E CB 2.068 31.895 29.700 0.213 0.000 1.230 58 E HN 0.059 nan 8.360 nan 0.000 0.442 59 S N 1.528 117.343 115.700 0.192 0.000 2.570 59 S HA 0.812 5.274 4.470 -0.013 0.000 0.270 59 S C -1.517 173.299 174.600 0.359 0.000 1.149 59 S CA -0.837 57.492 58.200 0.215 0.000 0.837 59 S CB 1.014 64.274 63.200 0.100 0.000 1.124 59 S HN 0.398 nan 8.310 nan 0.000 0.465 60 F N 1.867 121.933 119.950 0.194 0.000 2.689 60 F HA 0.549 5.066 4.527 -0.017 0.000 0.332 60 F C 0.208 176.116 175.800 0.180 0.000 1.209 60 F CA -0.388 57.715 58.000 0.172 0.000 1.028 60 F CB 1.450 40.559 39.000 0.182 0.000 1.291 60 F HN 0.913 nan 8.300 nan 0.000 0.500 61 R N 3.836 124.319 120.500 -0.029 0.000 3.333 61 R HA -0.155 4.177 4.340 -0.013 0.000 0.256 61 R C -2.183 174.249 176.300 0.220 0.000 1.010 61 R CA 0.641 56.803 56.100 0.103 0.000 0.680 61 R CB -1.263 29.208 30.300 0.284 0.000 1.102 61 R HN 0.469 nan 8.270 nan 0.000 0.440 62 P HA -0.159 nan 4.420 nan 0.000 0.222 62 P C 0.167 177.545 177.300 0.131 0.000 1.147 62 P CA 1.291 64.474 63.100 0.138 0.000 0.790 62 P CB 0.258 32.007 31.700 0.081 0.000 0.780 63 E N -0.342 119.917 120.200 0.098 0.000 2.585 63 E HA 0.168 4.510 4.350 -0.013 0.000 0.206 63 E C -0.030 176.601 176.600 0.052 0.000 1.007 63 E CA -0.168 56.273 56.400 0.068 0.000 1.028 63 E CB 0.360 30.078 29.700 0.030 0.000 1.087 63 E HN 0.420 nan 8.360 nan 0.000 0.455 64 E N 1.065 121.320 120.200 0.092 0.000 2.202 64 E HA 0.369 4.711 4.350 -0.013 0.000 0.272 64 E C -0.272 176.284 176.600 -0.074 0.000 0.951 64 E CA -0.717 55.659 56.400 -0.039 0.000 0.813 64 E CB 1.769 31.405 29.700 -0.107 0.000 1.151 64 E HN -0.012 nan 8.360 nan 0.000 0.398 65 R N 1.600 121.965 120.500 -0.225 0.000 2.410 65 R HA 0.448 4.780 4.340 -0.013 0.000 0.288 65 R C -0.802 175.232 176.300 -0.444 0.000 1.051 65 R CA -0.037 55.950 56.100 -0.189 0.000 1.021 65 R CB 0.571 30.794 30.300 -0.129 0.000 1.032 65 R HN 0.330 nan 8.270 nan 0.000 0.481 66 F N 1.730 121.595 119.950 -0.142 0.000 2.601 66 F HA 0.357 4.876 4.527 -0.013 0.000 0.309 66 F C -2.131 173.490 175.800 -0.299 0.000 1.089 66 F CA -2.763 55.119 58.000 -0.198 0.000 0.940 66 F CB 2.002 40.850 39.000 -0.254 0.000 1.273 66 F HN 0.293 nan 8.300 nan 0.000 0.450 67 P HA 0.208 nan 4.420 nan 0.000 0.268 67 P C 0.461 177.674 177.300 -0.145 0.000 1.204 67 P CA 0.101 63.167 63.100 -0.056 0.000 0.768 67 P CB 0.624 32.333 31.700 0.014 0.000 0.842 68 M N 1.959 121.503 119.600 -0.094 0.000 2.200 68 M HA -0.066 4.406 4.480 -0.013 0.000 0.265 68 M C 0.941 177.357 176.300 0.194 0.000 1.066 68 M CA 1.376 56.683 55.300 0.013 0.000 1.127 68 M CB -0.427 32.239 32.600 0.110 0.000 1.379 68 M HN 0.450 nan 8.290 nan 0.000 0.420 69 M N -1.477 118.215 119.600 0.153 0.000 7.319 69 M HA -0.331 4.142 4.480 -0.013 0.000 0.104 69 M C 1.016 177.509 176.300 0.321 0.000 0.480 69 M CA 1.115 56.530 55.300 0.191 0.000 1.311 69 M CB -1.319 31.381 32.600 0.166 0.000 0.421 69 M HN 0.048 nan 8.290 nan 0.000 0.175 70 S N -0.107 115.738 115.700 0.242 0.000 2.584 70 S HA -0.083 4.379 4.470 -0.013 0.000 0.240 70 S C 1.539 176.194 174.600 0.092 0.000 0.975 70 S CA 1.461 59.772 58.200 0.184 0.000 0.949 70 S CB -0.819 62.431 63.200 0.084 0.000 0.761 70 S HN 0.787 nan 8.310 nan 0.000 0.536 71 T N 0.336 115.001 114.554 0.185 0.000 3.007 71 T HA -0.100 4.242 4.350 -0.013 0.000 0.270 71 T C 1.543 176.321 174.700 0.130 0.000 1.107 71 T CA 0.780 62.969 62.100 0.149 0.000 1.118 71 T CB -0.790 68.229 68.868 0.251 0.000 0.889 71 T HN 0.577 nan 8.240 nan 0.000 0.506 72 F N 1.990 121.990 119.950 0.083 0.000 2.365 72 F HA 0.259 4.778 4.527 -0.013 0.000 0.300 72 F C 1.900 177.720 175.800 0.033 0.000 1.090 72 F CA 0.258 58.292 58.000 0.057 0.000 1.408 72 F CB -0.517 38.499 39.000 0.026 0.000 1.060 72 F HN 0.019 nan 8.300 nan 0.000 0.534 73 K N 0.857 120.673 120.400 -0.974 0.000 2.211 73 K HA -0.109 4.203 4.320 -0.013 0.000 0.204 73 K C 2.041 178.433 176.600 -0.348 0.000 1.047 73 K CA 1.384 57.161 56.287 -0.851 0.000 0.935 73 K CB -0.405 31.718 32.500 -0.629 0.000 0.728 73 K HN 0.305 nan 8.250 nan 0.000 0.452 74 V N 1.543 121.357 119.914 -0.166 0.000 2.358 74 V HA -0.205 3.907 4.120 -0.013 0.000 0.246 74 V C 2.077 178.182 176.094 0.019 0.000 1.047 74 V CA 1.480 63.764 62.300 -0.027 0.000 1.035 74 V CB -0.332 31.512 31.823 0.035 0.000 0.658 74 V HN 0.280 nan 8.190 nan 0.000 0.452 75 L N -0.749 120.501 121.223 0.044 0.000 2.056 75 L HA -0.169 4.163 4.340 -0.013 0.000 0.207 75 L C 2.486 179.387 176.870 0.052 0.000 1.078 75 L CA 1.214 56.129 54.840 0.124 0.000 0.749 75 L CB -0.720 41.459 42.059 0.200 0.000 0.901 75 L HN 0.349 nan 8.230 nan 0.000 0.433 76 L N -0.026 121.188 121.223 -0.014 0.000 1.989 76 L HA -0.235 4.098 4.340 -0.013 0.000 0.211 76 L C 2.485 179.285 176.870 -0.116 0.000 1.071 76 L CA 1.921 56.721 54.840 -0.066 0.000 0.749 76 L CB -0.706 41.283 42.059 -0.116 0.000 0.890 76 L HN 0.239 nan 8.230 nan 0.000 0.431 77 c N 0.214 118.754 118.600 -0.100 0.000 2.432 77 c HA 0.037 4.599 4.570 -0.013 0.000 0.282 77 c C 2.727 176.837 174.090 0.033 0.000 1.388 77 c CA 0.403 56.708 56.329 -0.039 0.000 1.777 77 c CB -1.951 40.533 42.510 -0.044 0.000 1.882 77 c HN 0.790 nan 8.230 nan 0.000 0.520 78 G N 0.490 109.302 108.800 0.020 0.000 2.402 78 G HA2 -0.014 3.938 3.960 -0.013 0.000 0.216 78 G HA3 -0.014 3.938 3.960 -0.013 0.000 0.216 78 G C 1.863 176.668 174.900 -0.159 0.000 1.162 78 G CA 0.932 46.063 45.100 0.052 0.000 0.777 78 G HN 0.579 nan 8.290 nan 0.000 0.539 79 A N 0.120 122.645 122.820 -0.491 0.000 1.930 79 A HA 0.131 4.443 4.320 -0.013 0.000 0.217 79 A C 2.579 179.910 177.584 -0.422 0.000 1.175 79 A CA 1.674 53.112 52.037 -0.999 0.000 0.627 79 A CB -0.511 17.898 19.000 -0.985 0.000 0.815 79 A HN 0.235 nan 8.150 nan 0.000 0.443 80 V N 0.150 119.936 119.914 -0.214 0.000 2.358 80 V HA -0.240 3.872 4.120 -0.013 0.000 0.246 80 V C 2.534 178.611 176.094 -0.029 0.000 1.047 80 V CA 1.857 64.100 62.300 -0.093 0.000 1.035 80 V CB -0.750 31.044 31.823 -0.048 0.000 0.658 80 V HN 0.569 nan 8.190 nan 0.000 0.452 81 L N 0.837 122.067 121.223 0.013 0.000 2.083 81 L HA -0.172 4.160 4.340 -0.013 0.000 0.209 81 L C 2.746 179.636 176.870 0.033 0.000 1.083 81 L CA 1.813 56.685 54.840 0.053 0.000 0.752 81 L CB -0.705 41.405 42.059 0.086 0.000 0.899 81 L HN 0.583 nan 8.230 nan 0.000 0.433 82 S N -0.165 115.544 115.700 0.015 0.000 2.382 82 S HA -0.203 4.260 4.470 -0.013 0.000 0.228 82 S C 2.052 176.679 174.600 0.045 0.000 1.027 82 S CA 0.785 59.026 58.200 0.069 0.000 0.991 82 S CB -0.353 62.949 63.200 0.170 0.000 0.823 82 S HN 0.376 nan 8.310 nan 0.000 0.469 83 R N 0.656 121.157 120.500 0.002 0.000 2.092 83 R HA 0.195 4.528 4.340 -0.013 0.000 0.231 83 R C 2.310 178.623 176.300 0.021 0.000 1.119 83 R CA 1.516 57.622 56.100 0.010 0.000 0.970 83 R CB -0.531 29.761 30.300 -0.013 0.000 0.864 83 R HN 0.465 nan 8.270 nan 0.000 0.440 84 I N 0.869 121.453 120.570 0.022 0.000 2.202 84 I HA -0.263 3.899 4.170 -0.013 0.000 0.242 84 I C 1.517 177.651 176.117 0.027 0.000 1.091 84 I CA 1.216 62.532 61.300 0.028 0.000 1.368 84 I CB -0.288 37.734 38.000 0.037 0.000 1.058 84 I HN 0.098 nan 8.210 nan 0.000 0.410 85 D N 1.213 121.632 120.400 0.031 0.000 2.149 85 D HA -0.153 4.479 4.640 -0.013 0.000 0.198 85 D C 2.038 178.357 176.300 0.031 0.000 0.990 85 D CA 1.555 55.573 54.000 0.031 0.000 0.839 85 D CB -0.112 40.712 40.800 0.040 0.000 0.948 85 D HN 0.348 nan 8.370 nan 0.000 0.460 86 A N -0.447 122.395 122.820 0.037 0.000 2.238 86 A HA 0.380 4.692 4.320 -0.013 0.000 0.208 86 A C 1.762 179.363 177.584 0.029 0.000 1.177 86 A CA 1.083 53.142 52.037 0.036 0.000 0.804 86 A CB -0.310 18.716 19.000 0.044 0.000 0.823 86 A HN 0.257 nan 8.150 nan 0.000 0.482 87 G N -1.002 107.813 108.800 0.025 0.000 2.155 87 G HA2 -0.338 3.614 3.960 -0.013 0.000 0.257 87 G HA3 -0.338 3.614 3.960 -0.013 0.000 0.257 87 G C 0.610 175.524 174.900 0.023 0.000 0.983 87 G CA 0.714 45.828 45.100 0.022 0.000 0.676 87 G HN 0.608 nan 8.290 nan 0.000 0.528 88 Q N -0.764 119.051 119.800 0.024 0.000 2.392 88 Q HA 0.370 4.702 4.340 -0.013 0.000 0.203 88 Q C 0.807 176.819 176.000 0.020 0.000 0.917 88 Q CA 1.109 56.926 55.803 0.023 0.000 0.939 88 Q CB 0.542 29.294 28.738 0.024 0.000 1.063 88 Q HN 0.582 nan 8.270 nan 0.000 0.516 89 E N -0.133 120.079 120.200 0.020 0.000 2.430 89 E HA 0.275 4.618 4.350 -0.013 0.000 0.279 89 E C -1.791 174.823 176.600 0.023 0.000 1.003 89 E CA -0.546 55.866 56.400 0.020 0.000 0.801 89 E CB 1.390 31.099 29.700 0.015 0.000 1.313 89 E HN -0.136 nan 8.360 nan 0.000 0.459 90 Q N 1.711 121.525 119.800 0.024 0.000 2.356 90 Q HA 0.461 4.794 4.340 -0.013 0.000 0.270 90 Q C 0.289 176.309 176.000 0.034 0.000 1.058 90 Q CA -0.410 55.410 55.803 0.027 0.000 0.802 90 Q CB 2.024 30.776 28.738 0.023 0.000 1.303 90 Q HN 0.619 nan 8.270 nan 0.000 0.444 91 L N 0.538 121.788 121.223 0.045 0.000 2.131 91 L HA -0.095 4.238 4.340 -0.013 0.000 0.210 91 L C 1.633 178.532 176.870 0.047 0.000 1.092 91 L CA 1.634 56.514 54.840 0.066 0.000 0.759 91 L CB -0.093 42.013 42.059 0.078 0.000 0.903 91 L HN 0.947 nan 8.230 nan 0.000 0.435 92 G N -0.918 107.901 108.800 0.032 0.000 2.985 92 G HA2 -0.071 3.882 3.960 -0.013 0.000 0.209 92 G HA3 -0.071 3.882 3.960 -0.013 0.000 0.209 92 G C 0.798 175.702 174.900 0.008 0.000 1.165 92 G CA -0.456 44.656 45.100 0.020 0.000 0.776 92 G HN 0.155 nan 8.290 nan 0.000 0.541 93 R N 0.840 121.345 120.500 0.008 0.000 2.522 93 R HA 0.197 4.529 4.340 -0.013 0.000 0.284 93 R C 0.202 176.483 176.300 -0.032 0.000 1.032 93 R CA -0.423 55.676 56.100 -0.002 0.000 1.049 93 R CB 0.284 30.589 30.300 0.007 0.000 0.956 93 R HN 0.134 nan 8.270 nan 0.000 0.422 94 R N 5.205 125.668 120.500 -0.063 0.000 2.254 94 R HA 0.212 4.544 4.340 -0.013 0.000 0.318 94 R C -0.546 175.600 176.300 -0.256 0.000 1.031 94 R CA -0.545 55.451 56.100 -0.172 0.000 0.905 94 R CB 0.662 30.824 30.300 -0.230 0.000 1.050 94 R HN 0.486 nan 8.270 nan 0.000 0.456 95 I N 5.263 125.708 120.570 -0.208 0.000 2.321 95 I HA 0.163 4.325 4.170 -0.013 0.000 0.291 95 I C -0.364 175.674 176.117 -0.130 0.000 0.998 95 I CA -0.641 60.602 61.300 -0.095 0.000 1.227 95 I CB 1.306 39.330 38.000 0.040 0.000 1.368 95 I HN 0.729 nan 8.210 nan 0.000 0.466 96 H N 6.595 125.716 119.070 0.085 0.000 2.741 96 H HA 0.300 4.848 4.556 -0.013 0.000 0.261 96 H C -0.122 175.216 175.328 0.017 0.000 1.365 96 H CA -0.426 55.618 56.048 -0.008 0.000 1.266 96 H CB 0.016 29.761 29.762 -0.028 0.000 1.485 96 H HN 0.455 nan 8.280 nan 0.000 0.529 97 Y N 0.386 120.737 120.300 0.085 0.000 2.356 97 Y HA 0.631 5.173 4.550 -0.012 0.000 0.341 97 Y C 0.470 176.403 175.900 0.055 0.000 1.343 97 Y CA -1.248 56.886 58.100 0.057 0.000 1.570 97 Y CB 0.581 39.060 38.460 0.032 0.000 1.558 97 Y HN 0.403 nan 8.280 nan 0.000 0.557 98 S N -1.265 114.545 115.700 0.184 0.000 2.732 98 S HA 0.215 4.678 4.470 -0.013 0.000 0.293 98 S C 0.285 174.971 174.600 0.143 0.000 1.159 98 S CA -0.490 57.755 58.200 0.074 0.000 0.847 98 S CB 1.381 64.607 63.200 0.043 0.000 1.169 98 S HN 0.863 nan 8.310 nan 0.000 0.501 99 Q N 0.684 120.527 119.800 0.070 0.000 2.364 99 Q HA -0.065 4.268 4.340 -0.013 0.000 0.207 99 Q C 0.812 176.851 176.000 0.065 0.000 0.970 99 Q CA 1.214 57.062 55.803 0.075 0.000 0.888 99 Q CB -0.686 28.075 28.738 0.038 0.000 0.951 99 Q HN 0.625 nan 8.270 nan 0.000 0.469 100 N N 1.453 120.186 118.700 0.055 0.000 2.381 100 N HA -0.110 4.623 4.740 -0.013 0.000 0.182 100 N C 0.734 176.266 175.510 0.037 0.000 1.025 100 N CA 1.231 54.302 53.050 0.035 0.000 0.888 100 N CB -0.032 38.468 38.487 0.022 0.000 0.965 100 N HN 0.413 nan 8.380 nan 0.000 0.438 101 D N 0.744 121.186 120.400 0.070 0.000 2.323 101 D HA 0.050 4.682 4.640 -0.013 0.000 0.209 101 D C 0.590 176.910 176.300 0.033 0.000 0.973 101 D CA 0.056 54.087 54.000 0.051 0.000 0.874 101 D CB 0.458 41.309 40.800 0.086 0.000 0.930 101 D HN 0.220 nan 8.370 nan 0.000 0.521 102 L N 2.150 123.405 121.223 0.053 0.000 2.534 102 L HA 0.058 4.390 4.340 -0.013 0.000 0.271 102 L C 0.626 177.511 176.870 0.025 0.000 1.178 102 L CA -0.249 54.611 54.840 0.033 0.000 0.907 102 L CB 0.503 42.593 42.059 0.052 0.000 1.164 102 L HN -0.166 nan 8.230 nan 0.000 0.482 103 V N 0.158 120.085 119.914 0.023 0.000 3.166 103 V HA 0.467 4.579 4.120 -0.013 0.000 0.317 103 V C 0.081 176.205 176.094 0.050 0.000 1.136 103 V CA -1.124 61.199 62.300 0.040 0.000 1.035 103 V CB 1.637 33.493 31.823 0.056 0.000 1.110 103 V HN 0.766 nan 8.190 nan 0.000 0.450 104 E N 0.369 120.613 120.200 0.072 0.000 2.481 104 E HA 0.000 4.343 4.350 -0.013 0.000 0.263 104 E C -0.694 176.003 176.600 0.162 0.000 0.992 104 E CA 0.225 56.686 56.400 0.102 0.000 0.938 104 E CB -0.033 29.729 29.700 0.105 0.000 0.933 104 E HN 0.972 nan 8.360 nan 0.000 0.453 105 Y N 2.192 122.506 120.300 0.023 0.000 2.944 105 Y HA -0.269 4.274 4.550 -0.012 0.000 0.136 105 Y C -1.233 174.675 175.900 0.013 0.000 1.830 105 Y CA 1.065 59.177 58.100 0.019 0.000 0.957 105 Y CB -1.280 37.193 38.460 0.022 0.000 1.558 105 Y HN 0.357 nan 8.280 nan 0.000 0.345 106 S N 5.294 120.802 115.700 -0.321 0.000 2.300 106 S HA 0.207 4.670 4.470 -0.013 0.000 0.172 106 S C -1.229 173.210 174.600 -0.270 0.000 1.484 106 S CA -0.132 57.906 58.200 -0.270 0.000 1.265 106 S CB 1.097 64.229 63.200 -0.114 0.000 1.313 106 S HN 0.521 nan 8.310 nan 0.000 0.387 107 P HA -0.109 nan 4.420 nan 0.000 0.216 107 P C 1.235 178.465 177.300 -0.116 0.000 1.150 107 P CA 1.069 64.015 63.100 -0.257 0.000 0.837 107 P CB 0.125 31.634 31.700 -0.320 0.000 0.786 108 V N 0.570 120.426 119.914 -0.097 0.000 2.374 108 V HA -0.123 3.989 4.120 -0.013 0.000 0.241 108 V C 2.944 179.122 176.094 0.140 0.000 1.034 108 V CA 2.450 64.768 62.300 0.030 0.000 1.037 108 V CB -2.082 29.738 31.823 -0.004 0.000 0.682 108 V HN 0.209 nan 8.190 nan 0.000 0.463 109 T N 0.811 115.388 114.554 0.039 0.000 2.803 109 T HA -0.273 4.070 4.350 -0.013 0.000 0.269 109 T C 1.639 176.467 174.700 0.214 0.000 1.052 109 T CA 1.813 63.967 62.100 0.091 0.000 1.136 109 T CB -0.597 68.151 68.868 -0.200 0.000 0.864 109 T HN 0.794 nan 8.240 nan 0.000 0.467 110 E N 1.563 121.816 120.200 0.088 0.000 2.268 110 E HA -0.120 4.222 4.350 -0.013 0.000 0.195 110 E C 1.867 178.493 176.600 0.043 0.000 0.995 110 E CA 0.783 57.228 56.400 0.076 0.000 0.836 110 E CB -0.292 29.414 29.700 0.010 0.000 0.763 110 E HN 0.476 nan 8.360 nan 0.000 0.491 111 K N -0.123 120.278 120.400 0.001 0.000 2.404 111 K HA 0.088 4.400 4.320 -0.013 0.000 0.194 111 K C 0.440 176.824 176.600 -0.360 0.000 1.023 111 K CA 0.161 56.343 56.287 -0.175 0.000 1.094 111 K CB 0.362 32.711 32.500 -0.252 0.000 0.841 111 K HN 0.290 nan 8.250 nan 0.000 0.523 112 H N -0.037 119.082 119.070 0.082 0.000 2.575 112 H HA 0.153 4.701 4.556 -0.013 0.000 0.256 112 H C 1.234 176.531 175.328 -0.052 0.000 1.162 112 H CA -0.106 55.976 56.048 0.058 0.000 0.969 112 H CB 0.491 30.321 29.762 0.114 0.000 1.796 112 H HN 0.050 nan 8.280 nan 0.000 0.607 113 L N 0.161 121.374 121.223 -0.016 0.000 2.042 113 L HA -0.168 4.164 4.340 -0.013 0.000 0.210 113 L C 2.265 179.014 176.870 -0.202 0.000 1.076 113 L CA 1.507 56.225 54.840 -0.203 0.000 0.749 113 L CB -0.362 41.654 42.059 -0.071 0.000 0.893 113 L HN 0.207 nan 8.230 nan 0.000 0.432 114 T N -1.080 113.420 114.554 -0.090 0.000 2.674 114 T HA -0.176 4.166 4.350 -0.013 0.000 0.265 114 T C 1.244 175.927 174.700 -0.027 0.000 1.039 114 T CA 1.599 63.666 62.100 -0.056 0.000 1.150 114 T CB -0.147 68.703 68.868 -0.030 0.000 0.864 114 T HN 0.361 nan 8.240 nan 0.000 0.427 115 D N 0.257 120.662 120.400 0.008 0.000 2.379 115 D HA 0.332 4.964 4.640 -0.013 0.000 0.208 115 D C 1.268 177.599 176.300 0.050 0.000 1.065 115 D CA 0.577 54.614 54.000 0.061 0.000 0.848 115 D CB 0.437 41.281 40.800 0.073 0.000 0.949 115 D HN 0.491 nan 8.370 nan 0.000 0.509 116 G N 1.240 110.002 108.800 -0.063 0.000 2.741 116 G HA2 -0.227 3.726 3.960 -0.013 0.000 0.222 116 G HA3 -0.227 3.726 3.960 -0.013 0.000 0.222 116 G C -0.487 174.426 174.900 0.022 0.000 1.364 116 G CA -0.347 44.676 45.100 -0.130 0.000 0.866 116 G HN 0.134 nan 8.290 nan 0.000 0.555 117 M N 0.266 119.908 119.600 0.070 0.000 2.531 117 M HA 0.520 4.993 4.480 -0.013 0.000 0.286 117 M C 0.617 176.886 176.300 -0.052 0.000 1.232 117 M CA -0.326 54.966 55.300 -0.014 0.000 0.877 117 M CB 2.657 35.253 32.600 -0.006 0.000 1.726 117 M HN 1.114 nan 8.290 nan 0.000 0.463 118 T N -1.446 113.067 114.554 -0.067 0.000 2.816 118 T HA 0.331 4.674 4.350 -0.013 0.000 0.282 118 T C 1.041 175.714 174.700 -0.045 0.000 0.993 118 T CA -0.885 61.185 62.100 -0.050 0.000 0.994 118 T CB 0.873 69.726 68.868 -0.025 0.000 1.025 118 T HN 0.404 nan 8.240 nan 0.000 0.529 119 V N 1.166 121.065 119.914 -0.026 0.000 2.392 119 V HA -0.148 3.965 4.120 -0.013 0.000 0.249 119 V C 2.981 179.059 176.094 -0.026 0.000 1.059 119 V CA 2.227 64.510 62.300 -0.027 0.000 1.051 119 V CB -1.080 30.744 31.823 0.002 0.000 0.658 119 V HN 0.944 nan 8.190 nan 0.000 0.455 120 R N 0.266 120.792 120.500 0.044 0.000 2.073 120 R HA -0.201 4.131 4.340 -0.013 0.000 0.234 120 R C 2.260 178.570 176.300 0.016 0.000 1.134 120 R CA 2.051 58.242 56.100 0.152 0.000 0.952 120 R CB -0.221 30.199 30.300 0.200 0.000 0.850 120 R HN 0.618 nan 8.270 nan 0.000 0.433 121 E N 0.478 120.655 120.200 -0.038 0.000 2.110 121 E HA -0.178 4.164 4.350 -0.013 0.000 0.193 121 E C 2.125 178.607 176.600 -0.197 0.000 0.988 121 E CA 1.302 57.638 56.400 -0.107 0.000 0.804 121 E CB -0.065 29.560 29.700 -0.125 0.000 0.745 121 E HN 0.361 nan 8.360 nan 0.000 0.458 122 L N 0.182 121.287 121.223 -0.196 0.000 2.017 122 L HA -0.222 4.111 4.340 -0.013 0.000 0.208 122 L C 2.596 179.258 176.870 -0.348 0.000 1.073 122 L CA 0.787 55.488 54.840 -0.231 0.000 0.745 122 L CB -0.365 41.587 42.059 -0.179 0.000 0.894 122 L HN 0.311 nan 8.230 nan 0.000 0.432 123 c N -1.263 117.044 118.600 -0.489 0.000 2.440 123 c HA -0.161 4.402 4.570 -0.013 0.000 0.278 123 c C 3.377 176.791 174.090 -1.126 0.000 1.295 123 c CA 1.327 57.151 56.329 -0.842 0.000 1.738 123 c CB -0.509 41.276 42.510 -1.209 0.000 1.987 123 c HN 0.590 nan 8.230 nan 0.000 0.492 124 S N 0.552 115.610 115.700 -1.069 0.000 2.356 124 S HA -0.134 4.328 4.470 -0.013 0.000 0.223 124 S C 2.037 176.392 174.600 -0.407 0.000 1.032 124 S CA 1.766 59.485 58.200 -0.802 0.000 1.005 124 S CB -0.308 62.737 63.200 -0.258 0.000 0.867 124 S HN 0.617 nan 8.310 nan 0.000 0.449 125 A N 1.344 123.978 122.820 -0.311 0.000 1.902 125 A HA 0.229 4.541 4.320 -0.013 0.000 0.217 125 A C 2.487 179.954 177.584 -0.195 0.000 1.181 125 A CA 1.851 53.767 52.037 -0.200 0.000 0.623 125 A CB -1.411 17.485 19.000 -0.173 0.000 0.818 125 A HN 0.792 nan 8.150 nan 0.000 0.443 126 A N -0.353 122.312 122.820 -0.258 0.000 1.933 126 A HA -0.040 4.272 4.320 -0.013 0.000 0.218 126 A C 2.121 179.583 177.584 -0.203 0.000 1.175 126 A CA 1.598 53.500 52.037 -0.225 0.000 0.628 126 A CB -0.476 18.357 19.000 -0.279 0.000 0.814 126 A HN 0.510 nan 8.150 nan 0.000 0.444 127 I N -0.621 119.799 120.570 -0.250 0.000 2.385 127 I HA -0.133 4.029 4.170 -0.013 0.000 0.244 127 I C 2.848 178.922 176.117 -0.072 0.000 1.089 127 I CA 1.619 62.826 61.300 -0.155 0.000 1.410 127 I CB -0.505 37.414 38.000 -0.134 0.000 1.117 127 I HN 0.499 nan 8.210 nan 0.000 0.429 128 T N -1.119 113.390 114.554 -0.075 0.000 2.904 128 T HA -0.053 4.290 4.350 -0.013 0.000 0.267 128 T C 1.559 176.262 174.700 0.005 0.000 1.059 128 T CA 0.920 63.012 62.100 -0.013 0.000 1.137 128 T CB 0.073 68.944 68.868 0.005 0.000 0.879 128 T HN 0.057 nan 8.240 nan 0.000 0.467 129 M N 0.296 119.893 119.600 -0.004 0.000 2.306 129 M HA 0.433 4.905 4.480 -0.013 0.000 0.292 129 M C 1.137 177.526 176.300 0.148 0.000 1.018 129 M CA 0.050 55.382 55.300 0.054 0.000 1.007 129 M CB -0.163 32.436 32.600 -0.002 0.000 1.510 129 M HN 0.412 nan 8.290 nan 0.000 0.537 130 S N 2.537 118.285 115.700 0.081 0.000 3.641 130 S HA -0.141 4.321 4.470 -0.013 0.000 0.346 130 S C 0.123 174.849 174.600 0.209 0.000 1.074 130 S CA 0.426 58.701 58.200 0.126 0.000 1.026 130 S CB -1.299 61.992 63.200 0.153 0.000 0.908 130 S HN 0.648 nan 8.310 nan 0.000 0.479 131 D N 0.746 121.165 120.400 0.032 0.000 2.434 131 D HA 0.063 4.695 4.640 -0.013 0.000 0.252 131 D C 1.304 177.602 176.300 -0.003 0.000 1.185 131 D CA -0.025 53.934 54.000 -0.069 0.000 0.886 131 D CB 0.373 41.088 40.800 -0.142 0.000 1.148 131 D HN 0.391 nan 8.370 nan 0.000 0.483 132 N N 2.205 120.941 118.700 0.060 0.000 2.142 132 N HA -0.111 4.621 4.740 -0.013 0.000 0.186 132 N C 1.563 177.102 175.510 0.047 0.000 1.023 132 N CA 1.045 54.155 53.050 0.100 0.000 0.852 132 N CB -0.169 38.412 38.487 0.156 0.000 0.998 132 N HN 0.441 nan 8.380 nan 0.000 0.424 133 T N 0.954 115.495 114.554 -0.022 0.000 2.788 133 T HA -0.032 4.311 4.350 -0.013 0.000 0.268 133 T C 1.944 176.573 174.700 -0.118 0.000 1.044 133 T CA 1.214 63.273 62.100 -0.068 0.000 1.139 133 T CB -0.296 68.490 68.868 -0.138 0.000 0.867 133 T HN 0.310 nan 8.240 nan 0.000 0.454 134 A N 1.550 124.280 122.820 -0.151 0.000 1.908 134 A HA 0.090 4.402 4.320 -0.013 0.000 0.218 134 A C 2.648 180.169 177.584 -0.106 0.000 1.181 134 A CA 1.909 53.841 52.037 -0.175 0.000 0.627 134 A CB -1.127 17.761 19.000 -0.188 0.000 0.818 134 A HN 0.512 nan 8.150 nan 0.000 0.445 135 A N 0.143 122.931 122.820 -0.053 0.000 1.877 135 A HA -0.205 4.108 4.320 -0.013 0.000 0.216 135 A C 1.946 179.595 177.584 0.108 0.000 1.186 135 A CA 1.910 53.949 52.037 0.003 0.000 0.620 135 A CB -0.673 18.366 19.000 0.065 0.000 0.822 135 A HN 0.529 nan 8.150 nan 0.000 0.443 136 N N 0.197 118.994 118.700 0.162 0.000 2.104 136 N HA -0.103 4.629 4.740 -0.013 0.000 0.190 136 N C 1.636 177.300 175.510 0.257 0.000 1.024 136 N CA 1.394 54.626 53.050 0.303 0.000 0.853 136 N CB -0.526 38.126 38.487 0.275 0.000 1.008 136 N HN 0.521 nan 8.380 nan 0.000 0.424 137 L N 0.301 121.577 121.223 0.088 0.000 2.017 137 L HA -0.119 4.214 4.340 -0.013 0.000 0.208 137 L C 2.141 179.047 176.870 0.059 0.000 1.073 137 L CA 0.875 55.743 54.840 0.047 0.000 0.745 137 L CB -0.469 41.544 42.059 -0.075 0.000 0.894 137 L HN 0.143 nan 8.230 nan 0.000 0.432 138 L N -1.016 120.216 121.223 0.014 0.000 2.093 138 L HA -0.222 4.110 4.340 -0.013 0.000 0.208 138 L C 2.532 179.412 176.870 0.016 0.000 1.085 138 L CA 0.501 55.335 54.840 -0.010 0.000 0.755 138 L CB -0.433 41.586 42.059 -0.067 0.000 0.904 138 L HN 0.222 nan 8.230 nan 0.000 0.435 139 L N -0.235 121.013 121.223 0.041 0.000 2.042 139 L HA -0.209 4.123 4.340 -0.013 0.000 0.210 139 L C 2.530 179.424 176.870 0.039 0.000 1.076 139 L CA 2.045 56.853 54.840 -0.054 0.000 0.749 139 L CB -0.953 40.964 42.059 -0.236 0.000 0.893 139 L HN 0.202 nan 8.230 nan 0.000 0.432 140 T N -1.514 113.201 114.554 0.268 0.000 2.821 140 T HA -0.166 4.176 4.350 -0.013 0.000 0.267 140 T C 1.777 176.567 174.700 0.150 0.000 1.046 140 T CA 1.768 64.058 62.100 0.316 0.000 1.139 140 T CB -0.460 68.576 68.868 0.281 0.000 0.871 140 T HN 0.643 nan 8.240 nan 0.000 0.454 141 T N 1.685 116.293 114.554 0.091 0.000 2.833 141 T HA -0.049 4.293 4.350 -0.013 0.000 0.269 141 T C 1.986 176.704 174.700 0.032 0.000 1.054 141 T CA 1.191 63.322 62.100 0.052 0.000 1.135 141 T CB -0.777 68.108 68.868 0.028 0.000 0.869 141 T HN 0.670 nan 8.240 nan 0.000 0.466 142 I N -2.411 118.167 120.570 0.013 0.000 3.728 142 I HA 0.589 4.751 4.170 -0.013 0.000 0.307 142 I C 1.668 177.789 176.117 0.006 0.000 1.276 142 I CA 0.259 61.552 61.300 -0.012 0.000 1.285 142 I CB -0.240 37.724 38.000 -0.061 0.000 1.038 142 I HN 0.404 nan 8.210 nan 0.000 0.445 143 G N 0.615 109.436 108.800 0.035 0.000 2.175 143 G HA2 0.141 4.093 3.960 -0.013 0.000 0.182 143 G HA3 0.141 4.093 3.960 -0.013 0.000 0.182 143 G C 0.634 175.561 174.900 0.045 0.000 1.003 143 G CA -0.338 44.793 45.100 0.052 0.000 0.666 143 G HN 1.443 nan 8.290 nan 0.000 0.506 144 G N -0.749 108.035 108.800 -0.027 0.000 2.728 144 G HA2 0.154 4.107 3.960 -0.013 0.000 0.294 144 G HA3 0.154 4.107 3.960 -0.013 0.000 0.294 144 G C -0.942 173.775 174.900 -0.304 0.000 1.342 144 G CA 0.204 45.166 45.100 -0.230 0.000 0.866 144 G HN 0.530 nan 8.290 nan 0.000 0.534 145 P HA -0.093 nan 4.420 nan 0.000 0.216 145 P C 1.867 179.074 177.300 -0.155 0.000 1.154 145 P CA 2.143 65.035 63.100 -0.346 0.000 0.865 145 P CB -0.050 31.410 31.700 -0.400 0.000 0.789 146 K N -0.699 119.644 120.400 -0.095 0.000 2.147 146 K HA -0.136 4.176 4.320 -0.013 0.000 0.205 146 K C 1.941 178.532 176.600 -0.015 0.000 1.049 146 K CA 1.002 57.266 56.287 -0.039 0.000 0.936 146 K CB -0.278 32.214 32.500 -0.012 0.000 0.722 146 K HN 0.155 nan 8.250 nan 0.000 0.446 147 E N 0.836 121.028 120.200 -0.012 0.000 2.112 147 E HA -0.114 4.229 4.350 -0.013 0.000 0.190 147 E C 1.989 178.625 176.600 0.061 0.000 0.979 147 E CA 0.558 56.972 56.400 0.024 0.000 0.814 147 E CB -0.142 29.567 29.700 0.014 0.000 0.762 147 E HN 0.126 nan 8.360 nan 0.000 0.460 148 L N 1.168 122.403 121.223 0.019 0.000 2.056 148 L HA -0.105 4.228 4.340 -0.013 0.000 0.207 148 L C 2.088 179.052 176.870 0.156 0.000 1.078 148 L CA 1.827 56.713 54.840 0.076 0.000 0.749 148 L CB -0.906 41.164 42.059 0.020 0.000 0.901 148 L HN 0.012 nan 8.230 nan 0.000 0.433 149 T N -0.133 114.465 114.554 0.073 0.000 2.788 149 T HA -0.128 4.214 4.350 -0.013 0.000 0.268 149 T C 1.897 176.663 174.700 0.110 0.000 1.044 149 T CA 1.249 63.395 62.100 0.077 0.000 1.139 149 T CB -0.471 68.405 68.868 0.014 0.000 0.867 149 T HN 0.520 nan 8.240 nan 0.000 0.454 150 A N 1.034 123.911 122.820 0.095 0.000 1.898 150 A HA 0.002 4.314 4.320 -0.013 0.000 0.216 150 A C 1.987 179.672 177.584 0.168 0.000 1.181 150 A CA 1.211 53.304 52.037 0.094 0.000 0.620 150 A CB -0.931 18.104 19.000 0.058 0.000 0.819 150 A HN 0.493 nan 8.150 nan 0.000 0.442 151 F N 0.788 120.770 119.950 0.053 0.000 2.095 151 F HA -0.179 4.340 4.527 -0.013 0.000 0.298 151 F C 1.877 177.725 175.800 0.079 0.000 1.104 151 F CA 1.869 59.905 58.000 0.060 0.000 1.232 151 F CB -0.342 38.686 39.000 0.047 0.000 0.987 151 F HN 0.149 nan 8.300 nan 0.000 0.475 152 L N -0.551 120.732 121.223 0.100 0.000 2.017 152 L HA -0.259 4.073 4.340 -0.013 0.000 0.208 152 L C 2.568 179.437 176.870 -0.000 0.000 1.073 152 L CA 1.920 56.763 54.840 0.004 0.000 0.745 152 L CB -1.162 40.975 42.059 0.130 0.000 0.894 152 L HN 0.252 nan 8.230 nan 0.000 0.432 153 H N 0.346 119.410 119.070 -0.010 0.000 2.352 153 H HA -0.171 4.377 4.556 -0.012 0.000 0.299 153 H C 2.164 177.494 175.328 0.003 0.000 1.097 153 H CA 1.921 57.966 56.048 -0.005 0.000 1.311 153 H CB 0.127 29.830 29.762 -0.098 0.000 1.377 153 H HN 0.220 nan 8.280 nan 0.000 0.504 154 N N 0.365 119.100 118.700 0.058 0.000 2.289 154 N HA -0.118 4.614 4.740 -0.013 0.000 0.184 154 N C 1.473 176.918 175.510 -0.109 0.000 1.016 154 N CA 1.498 54.543 53.050 -0.008 0.000 0.872 154 N CB -0.167 38.315 38.487 -0.009 0.000 0.973 154 N HN 0.673 nan 8.380 nan 0.000 0.433 155 M N -2.927 116.550 119.600 -0.206 0.000 2.493 155 M HA 0.378 4.850 4.480 -0.013 0.000 0.244 155 M C 0.821 177.039 176.300 -0.136 0.000 1.182 155 M CA 0.304 55.478 55.300 -0.209 0.000 0.981 155 M CB 0.551 32.945 32.600 -0.343 0.000 1.551 155 M HN -0.018 nan 8.290 nan 0.000 0.476 156 G N 0.555 109.289 108.800 -0.109 0.000 2.176 156 G HA2 -0.236 3.716 3.960 -0.013 0.000 0.232 156 G HA3 -0.236 3.716 3.960 -0.013 0.000 0.232 156 G C -0.449 174.361 174.900 -0.148 0.000 0.986 156 G CA 0.169 45.179 45.100 -0.151 0.000 0.643 156 G HN 0.590 nan 8.290 nan 0.000 0.522 157 D N 0.420 120.799 120.400 -0.034 0.000 2.428 157 D HA 0.388 5.020 4.640 -0.013 0.000 0.221 157 D C 0.943 177.332 176.300 0.148 0.000 1.123 157 D CA -0.379 53.632 54.000 0.020 0.000 0.869 157 D CB -0.251 40.565 40.800 0.027 0.000 1.032 157 D HN 0.557 nan 8.370 nan 0.000 0.506 158 H N 1.736 120.750 119.070 -0.093 0.000 2.519 158 H HA 0.130 4.678 4.556 -0.012 0.000 0.289 158 H C 1.120 176.467 175.328 0.032 0.000 1.040 158 H CA -0.306 55.723 56.048 -0.033 0.000 1.165 158 H CB 1.304 31.022 29.762 -0.074 0.000 1.462 158 H HN 0.203 nan 8.280 nan 0.000 0.555 159 V N -0.280 119.714 119.914 0.134 0.000 2.840 159 V HA -0.041 4.071 4.120 -0.013 0.000 0.234 159 V C 1.025 177.161 176.094 0.070 0.000 1.159 159 V CA 0.556 62.907 62.300 0.086 0.000 1.194 159 V CB 0.521 32.381 31.823 0.062 0.000 0.971 159 V HN 0.198 nan 8.190 nan 0.000 0.494 160 T N 4.503 119.101 114.554 0.075 0.000 2.902 160 T HA 0.335 4.677 4.350 -0.013 0.000 0.301 160 T C -0.060 174.676 174.700 0.060 0.000 1.012 160 T CA 0.279 62.420 62.100 0.068 0.000 1.151 160 T CB -0.092 68.831 68.868 0.091 0.000 0.946 160 T HN 0.616 nan 8.240 nan 0.000 0.542 161 R N 1.770 122.287 120.500 0.028 0.000 2.584 161 R HA 0.708 5.040 4.340 -0.013 0.000 0.276 161 R C -1.959 174.313 176.300 -0.046 0.000 1.046 161 R CA -1.144 54.957 56.100 0.002 0.000 0.906 161 R CB 1.048 31.345 30.300 -0.006 0.000 1.215 161 R HN 0.418 nan 8.270 nan 0.000 0.449 162 L N 2.168 123.342 121.223 -0.080 0.000 2.333 162 L HA 0.440 4.773 4.340 -0.013 0.000 0.280 162 L C -0.419 176.345 176.870 -0.177 0.000 1.004 162 L CA 0.102 54.830 54.840 -0.186 0.000 0.820 162 L CB 1.802 43.704 42.059 -0.262 0.000 1.247 162 L HN 0.843 nan 8.230 nan 0.000 0.416 163 D N 3.083 123.374 120.400 -0.181 0.000 2.482 163 D HA 0.176 4.808 4.640 -0.013 0.000 0.251 163 D C 0.294 176.524 176.300 -0.116 0.000 1.073 163 D CA 0.198 54.125 54.000 -0.122 0.000 0.892 163 D CB 1.084 41.843 40.800 -0.068 0.000 1.202 163 D HN 0.447 nan 8.370 nan 0.000 0.496 164 R N -0.439 119.970 120.500 -0.152 0.000 2.960 164 R HA 0.479 4.812 4.340 -0.013 0.000 0.249 164 R C -0.958 175.240 176.300 -0.170 0.000 1.192 164 R CA -0.800 55.280 56.100 -0.033 0.000 1.035 164 R CB 1.341 31.665 30.300 0.040 0.000 1.234 164 R HN -0.130 nan 8.270 nan 0.000 0.493 165 W N 0.172 121.421 121.300 -0.085 0.000 2.492 165 W HA 0.351 5.004 4.660 -0.012 0.000 0.373 165 W C 0.175 176.671 176.519 -0.038 0.000 1.323 165 W CA -0.561 56.747 57.345 -0.062 0.000 1.406 165 W CB 0.329 29.777 29.460 -0.020 0.000 1.398 165 W HN 0.135 nan 8.180 nan 0.000 0.671 166 E N 2.193 122.558 120.200 0.274 0.000 2.331 166 E HA 0.097 4.439 4.350 -0.013 0.000 0.272 166 E C -1.563 175.134 176.600 0.162 0.000 1.036 166 E CA -1.283 55.232 56.400 0.192 0.000 0.864 166 E CB 1.132 30.959 29.700 0.212 0.000 1.035 166 E HN 0.133 nan 8.360 nan 0.000 0.408 167 P HA 0.115 nan 4.420 nan 0.000 0.267 167 P C 0.344 177.691 177.300 0.078 0.000 1.289 167 P CA 0.212 63.373 63.100 0.103 0.000 0.866 167 P CB 0.662 32.415 31.700 0.089 0.000 1.309 168 E N 1.179 121.425 120.200 0.077 0.000 2.171 168 E HA -0.175 4.167 4.350 -0.013 0.000 0.197 168 E C 1.829 178.448 176.600 0.031 0.000 0.997 168 E CA 1.256 57.690 56.400 0.055 0.000 0.810 168 E CB -1.214 28.526 29.700 0.066 0.000 0.738 168 E HN 0.324 nan 8.360 nan 0.000 0.467 169 L N -0.647 120.584 121.223 0.013 0.000 2.450 169 L HA -0.025 4.308 4.340 -0.013 0.000 0.224 169 L C 1.020 177.882 176.870 -0.014 0.000 1.149 169 L CA 1.456 56.271 54.840 -0.042 0.000 0.816 169 L CB -0.321 41.645 42.059 -0.156 0.000 0.932 169 L HN -0.027 nan 8.230 nan 0.000 0.449 170 N N 0.204 118.918 118.700 0.023 0.000 2.336 170 N HA -0.028 4.704 4.740 -0.013 0.000 0.189 170 N C 1.255 176.783 175.510 0.030 0.000 1.113 170 N CA 0.270 53.342 53.050 0.037 0.000 0.858 170 N CB 0.099 38.619 38.487 0.054 0.000 0.970 170 N HN 0.605 nan 8.380 nan 0.000 0.471 171 E N 1.399 121.611 120.200 0.020 0.000 2.097 171 E HA -0.161 4.181 4.350 -0.013 0.000 0.196 171 E C 0.468 177.078 176.600 0.017 0.000 1.000 171 E CA 1.098 57.509 56.400 0.018 0.000 0.804 171 E CB -0.082 29.625 29.700 0.012 0.000 0.740 171 E HN 0.332 nan 8.360 nan 0.000 0.454 172 A N 0.410 123.238 122.820 0.013 0.000 2.791 172 A HA -0.219 4.093 4.320 -0.013 0.000 0.292 172 A C 0.286 177.874 177.584 0.006 0.000 1.487 172 A CA 0.411 52.456 52.037 0.014 0.000 0.760 172 A CB -2.521 16.498 19.000 0.033 0.000 1.031 172 A HN 0.295 nan 8.150 nan 0.000 0.503 173 I N 0.419 120.988 120.570 -0.002 0.000 2.683 173 I HA 0.122 4.284 4.170 -0.013 0.000 0.286 173 I C -1.620 174.489 176.117 -0.014 0.000 1.175 173 I CA -1.506 59.791 61.300 -0.005 0.000 1.429 173 I CB 0.432 38.428 38.000 -0.007 0.000 1.371 173 I HN 0.164 nan 8.210 nan 0.000 0.569 174 P HA -0.014 nan 4.420 nan 0.000 0.261 174 P C -0.123 177.158 177.300 -0.033 0.000 1.183 174 P CA 0.459 63.545 63.100 -0.023 0.000 0.761 174 P CB 0.223 31.914 31.700 -0.015 0.000 0.785 175 N N -0.618 118.052 118.700 -0.051 0.000 2.936 175 N HA -0.189 4.543 4.740 -0.013 0.000 0.236 175 N C -0.014 175.468 175.510 -0.048 0.000 0.930 175 N CA 1.117 54.134 53.050 -0.055 0.000 0.966 175 N CB -1.621 36.841 38.487 -0.042 0.000 1.090 175 N HN 0.504 nan 8.380 nan 0.000 0.592 176 D N 1.295 121.670 120.400 -0.042 0.000 2.351 176 D HA 0.158 4.791 4.640 -0.013 0.000 0.251 176 D C 0.930 177.203 176.300 -0.045 0.000 1.137 176 D CA 0.242 54.221 54.000 -0.036 0.000 0.879 176 D CB 0.650 41.433 40.800 -0.027 0.000 1.181 176 D HN 0.171 nan 8.370 nan 0.000 0.448 177 E N 2.116 122.293 120.200 -0.040 0.000 2.474 177 E HA 0.047 4.389 4.350 -0.013 0.000 0.194 177 E C 0.233 176.810 176.600 -0.040 0.000 1.041 177 E CA -0.060 56.315 56.400 -0.042 0.000 0.874 177 E CB 0.469 30.149 29.700 -0.033 0.000 0.914 177 E HN 0.275 nan 8.360 nan 0.000 0.498 178 R N 1.996 122.473 120.500 -0.038 0.000 2.537 178 R HA -0.017 4.316 4.340 -0.013 0.000 0.280 178 R C -0.210 176.055 176.300 -0.058 0.000 1.058 178 R CA 0.276 56.349 56.100 -0.045 0.000 1.057 178 R CB 0.220 30.497 30.300 -0.037 0.000 0.973 178 R HN 0.094 nan 8.270 nan 0.000 0.438 179 D N 0.420 120.774 120.400 -0.077 0.000 2.723 179 D HA -0.162 4.470 4.640 -0.013 0.000 0.236 179 D C -0.137 176.119 176.300 -0.073 0.000 1.138 179 D CA 1.690 55.630 54.000 -0.101 0.000 0.676 179 D CB -1.048 39.679 40.800 -0.121 0.000 1.069 179 D HN 0.741 nan 8.370 nan 0.000 0.430 180 T N -3.923 110.596 114.554 -0.058 0.000 2.926 180 T HA 0.746 5.089 4.350 -0.013 0.000 0.289 180 T C 0.004 174.681 174.700 -0.038 0.000 1.054 180 T CA -0.442 61.621 62.100 -0.062 0.000 1.015 180 T CB 3.533 72.364 68.868 -0.062 0.000 1.167 180 T HN 0.048 nan 8.240 nan 0.000 0.526 181 T N -0.318 114.206 114.554 -0.050 0.000 2.731 181 T HA 0.659 5.001 4.350 -0.013 0.000 0.300 181 T C -1.610 173.118 174.700 0.047 0.000 1.283 181 T CA -0.869 61.237 62.100 0.009 0.000 1.005 181 T CB 1.526 70.419 68.868 0.043 0.000 1.420 181 T HN 0.753 nan 8.240 nan 0.000 0.503 182 M N 1.763 121.429 119.600 0.109 0.000 2.535 182 M HA 0.386 4.858 4.480 -0.013 0.000 0.314 182 M C -1.900 174.532 176.300 0.221 0.000 1.153 182 M CA -2.193 53.215 55.300 0.179 0.000 0.924 182 M CB 2.469 35.141 32.600 0.120 0.000 1.710 182 M HN 0.359 nan 8.290 nan 0.000 0.451 183 P HA -0.184 nan 4.420 nan 0.000 0.216 183 P C 1.469 178.843 177.300 0.124 0.000 1.153 183 P CA 1.043 64.278 63.100 0.224 0.000 0.858 183 P CB 0.200 32.007 31.700 0.178 0.000 0.789 184 V N -0.564 119.408 119.914 0.097 0.000 2.427 184 V HA -0.220 3.893 4.120 -0.013 0.000 0.248 184 V C 2.075 178.198 176.094 0.049 0.000 1.051 184 V CA 2.292 64.623 62.300 0.051 0.000 1.048 184 V CB -1.291 30.554 31.823 0.037 0.000 0.666 184 V HN 0.047 nan 8.190 nan 0.000 0.456 185 A N -0.485 122.377 122.820 0.069 0.000 1.873 185 A HA -0.202 4.111 4.320 -0.013 0.000 0.215 185 A C 2.162 179.792 177.584 0.077 0.000 1.186 185 A CA 2.249 54.322 52.037 0.060 0.000 0.616 185 A CB -0.661 18.379 19.000 0.066 0.000 0.823 185 A HN 0.556 nan 8.150 nan 0.000 0.442 186 M N 0.501 120.173 119.600 0.119 0.000 2.117 186 M HA -0.026 4.446 4.480 -0.013 0.000 0.262 186 M C 2.119 178.474 176.300 0.092 0.000 1.065 186 M CA 1.719 57.103 55.300 0.140 0.000 1.114 186 M CB -0.806 31.940 32.600 0.244 0.000 1.361 186 M HN 0.370 nan 8.290 nan 0.000 0.408 187 A N -0.686 122.173 122.820 0.064 0.000 1.858 187 A HA -0.190 4.123 4.320 -0.013 0.000 0.216 187 A C 2.284 179.880 177.584 0.021 0.000 1.190 187 A CA 2.758 54.809 52.037 0.025 0.000 0.617 187 A CB -1.717 17.278 19.000 -0.008 0.000 0.827 187 A HN 0.699 nan 8.150 nan 0.000 0.443 188 T N -3.642 110.922 114.554 0.017 0.000 2.867 188 T HA -0.104 4.238 4.350 -0.013 0.000 0.268 188 T C 1.783 176.490 174.700 0.011 0.000 1.057 188 T CA 1.982 64.084 62.100 0.004 0.000 1.136 188 T CB -0.866 67.996 68.868 -0.009 0.000 0.874 188 T HN 0.301 nan 8.240 nan 0.000 0.466 189 T N 1.992 116.563 114.554 0.028 0.000 2.777 189 T HA 0.078 4.420 4.350 -0.013 0.000 0.266 189 T C 1.751 176.483 174.700 0.053 0.000 1.040 189 T CA 1.105 63.227 62.100 0.037 0.000 1.141 189 T CB -0.488 68.417 68.868 0.061 0.000 0.868 189 T HN 0.222 nan 8.240 nan 0.000 0.444 190 L N 1.510 122.770 121.223 0.062 0.000 2.046 190 L HA 0.039 4.371 4.340 -0.013 0.000 0.208 190 L C 2.488 179.390 176.870 0.053 0.000 1.077 190 L CA 1.744 56.625 54.840 0.068 0.000 0.747 190 L CB -0.560 41.539 42.059 0.067 0.000 0.896 190 L HN 0.087 nan 8.230 nan 0.000 0.432 191 R N -0.322 120.199 120.500 0.034 0.000 2.083 191 R HA -0.214 4.119 4.340 -0.013 0.000 0.237 191 R C 2.278 178.589 176.300 0.019 0.000 1.137 191 R CA 1.978 58.091 56.100 0.022 0.000 0.951 191 R CB -0.175 30.129 30.300 0.007 0.000 0.851 191 R HN 0.355 nan 8.270 nan 0.000 0.434 192 K N 0.298 120.706 120.400 0.015 0.000 2.057 192 K HA -0.127 4.185 4.320 -0.013 0.000 0.207 192 K C 2.176 178.792 176.600 0.028 0.000 1.049 192 K CA 1.543 57.835 56.287 0.008 0.000 0.931 192 K CB -0.172 32.322 32.500 -0.009 0.000 0.714 192 K HN 0.221 nan 8.250 nan 0.000 0.440 193 L N 0.760 122.015 121.223 0.052 0.000 2.046 193 L HA -0.174 4.158 4.340 -0.013 0.000 0.208 193 L C 2.199 179.108 176.870 0.065 0.000 1.077 193 L CA 1.130 56.020 54.840 0.083 0.000 0.747 193 L CB -0.267 41.863 42.059 0.119 0.000 0.896 193 L HN 0.204 nan 8.230 nan 0.000 0.432 194 L N -1.182 120.072 121.223 0.053 0.000 2.341 194 L HA -0.059 4.273 4.340 -0.013 0.000 0.214 194 L C 2.106 178.986 176.870 0.017 0.000 1.115 194 L CA 1.455 56.319 54.840 0.040 0.000 0.820 194 L CB -0.426 41.661 42.059 0.047 0.000 0.944 194 L HN 0.436 nan 8.230 nan 0.000 0.452 195 T N -5.040 109.521 114.554 0.012 0.000 3.009 195 T HA 0.214 4.556 4.350 -0.013 0.000 0.267 195 T C 0.948 175.647 174.700 -0.002 0.000 0.942 195 T CA 0.262 62.361 62.100 -0.002 0.000 0.883 195 T CB 0.177 69.040 68.868 -0.009 0.000 1.192 195 T HN 0.120 nan 8.240 nan 0.000 0.524 196 G N 0.877 109.679 108.800 0.004 0.000 2.611 196 G HA2 0.389 4.341 3.960 -0.013 0.000 0.273 196 G HA3 0.389 4.341 3.960 -0.013 0.000 0.273 196 G C 0.246 175.148 174.900 0.004 0.000 1.305 196 G CA -0.534 44.566 45.100 0.000 0.000 1.010 196 G HN 0.417 nan 8.290 nan 0.000 0.509 197 E N -0.616 119.585 120.200 0.001 0.000 2.489 197 E HA 0.005 4.347 4.350 -0.013 0.000 0.193 197 E C 2.086 178.696 176.600 0.016 0.000 1.057 197 E CA -0.447 55.956 56.400 0.006 0.000 0.866 197 E CB 0.146 29.846 29.700 0.000 0.000 0.916 197 E HN 0.293 nan 8.360 nan 0.000 0.500 198 L N 0.658 121.894 121.223 0.022 0.000 2.012 198 L HA -0.091 4.241 4.340 -0.013 0.000 0.210 198 L C 0.608 177.522 176.870 0.073 0.000 1.073 198 L CA 1.743 56.609 54.840 0.042 0.000 0.748 198 L CB 0.001 42.084 42.059 0.040 0.000 0.891 198 L HN 0.004 nan 8.230 nan 0.000 0.431 199 L N -1.110 120.154 121.223 0.067 0.000 2.334 199 L HA 0.374 4.706 4.340 -0.013 0.000 0.270 199 L C 0.433 177.322 176.870 0.033 0.000 1.018 199 L CA -0.707 54.171 54.840 0.064 0.000 0.811 199 L CB 1.396 43.497 42.059 0.070 0.000 1.271 199 L HN 0.091 nan 8.230 nan 0.000 0.443 200 T N -1.533 113.035 114.554 0.023 0.000 2.860 200 T HA 0.052 4.394 4.350 -0.013 0.000 0.299 200 T C 1.195 175.892 174.700 -0.005 0.000 1.045 200 T CA -0.650 61.454 62.100 0.007 0.000 1.071 200 T CB 0.947 69.816 68.868 0.003 0.000 0.985 200 T HN 0.531 nan 8.240 nan 0.000 0.537 201 L N 1.351 122.567 121.223 -0.012 0.000 2.013 201 L HA -0.105 4.227 4.340 -0.013 0.000 0.212 201 L C 2.682 179.530 176.870 -0.036 0.000 1.073 201 L CA 2.718 57.544 54.840 -0.023 0.000 0.753 201 L CB -1.930 40.114 42.059 -0.024 0.000 0.890 201 L HN 0.984 nan 8.230 nan 0.000 0.432 202 A N -0.823 121.974 122.820 -0.038 0.000 1.908 202 A HA -0.197 4.116 4.320 -0.013 0.000 0.218 202 A C 2.403 179.939 177.584 -0.081 0.000 1.181 202 A CA 2.092 54.095 52.037 -0.057 0.000 0.627 202 A CB -0.700 18.272 19.000 -0.046 0.000 0.818 202 A HN 0.589 nan 8.150 nan 0.000 0.445 203 S N -0.904 114.762 115.700 -0.058 0.000 2.387 203 S HA -0.077 4.386 4.470 -0.013 0.000 0.226 203 S C 2.056 176.615 174.600 -0.068 0.000 1.026 203 S CA 1.027 59.187 58.200 -0.066 0.000 0.972 203 S CB -0.257 62.935 63.200 -0.014 0.000 0.814 203 S HN 0.593 nan 8.310 nan 0.000 0.477 204 R N 0.905 121.384 120.500 -0.036 0.000 2.091 204 R HA -0.131 4.201 4.340 -0.013 0.000 0.238 204 R C 2.567 178.836 176.300 -0.050 0.000 1.136 204 R CA 1.512 57.600 56.100 -0.021 0.000 0.959 204 R CB -0.302 29.992 30.300 -0.010 0.000 0.856 204 R HN 0.248 nan 8.270 nan 0.000 0.437 205 Q N 0.670 120.424 119.800 -0.076 0.000 2.124 205 Q HA -0.216 4.116 4.340 -0.013 0.000 0.202 205 Q C 1.965 177.862 176.000 -0.171 0.000 0.977 205 Q CA 1.734 57.482 55.803 -0.092 0.000 0.850 205 Q CB -0.107 28.579 28.738 -0.086 0.000 0.901 205 Q HN 0.144 nan 8.270 nan 0.000 0.429 206 Q N -0.458 119.178 119.800 -0.273 0.000 2.084 206 Q HA -0.128 4.204 4.340 -0.013 0.000 0.202 206 Q C 1.802 177.405 176.000 -0.662 0.000 0.978 206 Q CA 1.493 56.954 55.803 -0.570 0.000 0.844 206 Q CB -0.555 27.781 28.738 -0.670 0.000 0.898 206 Q HN 0.461 nan 8.270 nan 0.000 0.426 207 L N -0.152 120.895 121.223 -0.294 0.000 2.017 207 L HA -0.067 4.265 4.340 -0.013 0.000 0.208 207 L C 2.036 178.945 176.870 0.065 0.000 1.073 207 L CA 1.690 56.535 54.840 0.008 0.000 0.745 207 L CB -0.480 41.634 42.059 0.093 0.000 0.894 207 L HN 0.389 nan 8.230 nan 0.000 0.432 208 I N -0.668 119.916 120.570 0.024 0.000 2.315 208 I HA -0.248 3.915 4.170 -0.013 0.000 0.248 208 I C 1.945 178.120 176.117 0.097 0.000 1.117 208 I CA 1.075 62.436 61.300 0.102 0.000 1.404 208 I CB -0.653 37.419 38.000 0.120 0.000 1.071 208 I HN 0.245 nan 8.210 nan 0.000 0.419 209 D N 0.350 120.738 120.400 -0.019 0.000 2.117 209 D HA -0.184 4.448 4.640 -0.013 0.000 0.197 209 D C 1.978 178.308 176.300 0.050 0.000 0.987 209 D CA 1.135 55.114 54.000 -0.035 0.000 0.829 209 D CB -0.204 40.493 40.800 -0.171 0.000 0.961 209 D HN 0.356 nan 8.370 nan 0.000 0.460 210 W N 0.810 122.120 121.300 0.016 0.000 2.355 210 W HA 0.007 4.659 4.660 -0.013 0.000 0.309 210 W C 2.392 178.906 176.519 -0.009 0.000 1.206 210 W CA 0.462 57.805 57.345 -0.002 0.000 1.284 210 W CB -0.997 28.457 29.460 -0.010 0.000 1.145 210 W HN 0.072 nan 8.180 nan 0.000 0.502 211 M N -0.290 119.450 119.600 0.235 0.000 2.159 211 M HA -0.196 4.276 4.480 -0.013 0.000 0.263 211 M C 1.958 178.283 176.300 0.040 0.000 1.063 211 M CA 1.749 57.121 55.300 0.121 0.000 1.110 211 M CB -0.726 31.944 32.600 0.116 0.000 1.374 211 M HN -0.006 nan 8.290 nan 0.000 0.411 212 E N 0.631 120.840 120.200 0.015 0.000 2.150 212 E HA -0.126 4.217 4.350 -0.013 0.000 0.193 212 E C 1.466 178.030 176.600 -0.060 0.000 0.985 212 E CA 1.042 57.373 56.400 -0.115 0.000 0.814 212 E CB 0.103 29.716 29.700 -0.145 0.000 0.752 212 E HN 0.475 nan 8.360 nan 0.000 0.466 213 A N 1.140 123.974 122.820 0.022 0.000 2.302 213 A HA -0.004 4.308 4.320 -0.013 0.000 0.219 213 A C 0.276 177.879 177.584 0.032 0.000 1.243 213 A CA -0.085 51.973 52.037 0.036 0.000 0.856 213 A CB -0.157 18.896 19.000 0.088 0.000 0.893 213 A HN 0.185 nan 8.150 nan 0.000 0.491 214 D N 0.612 121.022 120.400 0.017 0.000 2.520 214 D HA 0.015 4.648 4.640 -0.013 0.000 0.243 214 D C 0.878 177.180 176.300 0.005 0.000 1.160 214 D CA 0.487 54.494 54.000 0.012 0.000 0.877 214 D CB 0.722 41.522 40.800 -0.000 0.000 1.150 214 D HN 0.097 nan 8.370 nan 0.000 0.494 215 K N 2.735 123.144 120.400 0.015 0.000 2.354 215 K HA 0.053 4.365 4.320 -0.013 0.000 0.194 215 K C 1.090 177.702 176.600 0.019 0.000 1.038 215 K CA 0.272 56.569 56.287 0.016 0.000 1.052 215 K CB 0.507 33.022 32.500 0.025 0.000 0.861 215 K HN 0.434 nan 8.250 nan 0.000 0.535 216 V N -2.374 117.554 119.914 0.022 0.000 3.121 216 V HA 0.493 4.606 4.120 -0.013 0.000 0.344 216 V C 0.837 176.931 176.094 -0.002 0.000 1.390 216 V CA 0.032 62.344 62.300 0.021 0.000 1.177 216 V CB 0.210 32.060 31.823 0.046 0.000 1.163 216 V HN 0.014 nan 8.190 nan 0.000 0.484 217 A N 0.076 122.891 122.820 -0.008 0.000 2.594 217 A HA 0.672 4.984 4.320 -0.013 0.000 0.287 217 A C 1.804 179.375 177.584 -0.022 0.000 1.227 217 A CA 0.484 52.511 52.037 -0.017 0.000 0.952 217 A CB -0.161 18.828 19.000 -0.018 0.000 1.161 217 A HN 0.645 nan 8.150 nan 0.000 0.524 218 G N 2.257 111.045 108.800 -0.019 0.000 2.553 218 G HA2 -0.208 3.744 3.960 -0.013 0.000 0.218 218 G HA3 -0.208 3.744 3.960 -0.013 0.000 0.218 218 G C 0.022 174.906 174.900 -0.027 0.000 1.195 218 G CA 1.574 46.660 45.100 -0.023 0.000 0.779 218 G HN 0.510 nan 8.290 nan 0.000 0.577 219 P HA 0.115 nan 4.420 nan 0.000 0.242 219 P C 0.956 178.238 177.300 -0.030 0.000 1.197 219 P CA 0.399 63.483 63.100 -0.027 0.000 0.765 219 P CB 0.067 31.753 31.700 -0.023 0.000 0.936 220 L N -1.163 120.042 121.223 -0.030 0.000 2.600 220 L HA 0.207 4.539 4.340 -0.013 0.000 0.179 220 L C 2.540 179.391 176.870 -0.031 0.000 1.609 220 L CA -0.579 54.243 54.840 -0.029 0.000 3.107 220 L CB -1.077 40.966 42.059 -0.027 0.000 2.940 220 L HN -0.257 nan 8.230 nan 0.000 0.916 221 L N -0.228 120.981 121.223 -0.024 0.000 2.083 221 L HA -0.137 4.195 4.340 -0.013 0.000 0.209 221 L C 2.795 179.639 176.870 -0.042 0.000 1.083 221 L CA 1.233 56.061 54.840 -0.020 0.000 0.752 221 L CB -0.519 41.545 42.059 0.009 0.000 0.899 221 L HN 0.389 nan 8.230 nan 0.000 0.433 222 R N 0.085 120.559 120.500 -0.042 0.000 2.139 222 R HA -0.161 4.171 4.340 -0.013 0.000 0.243 222 R C 2.497 178.756 176.300 -0.068 0.000 1.145 222 R CA 1.665 57.732 56.100 -0.055 0.000 0.976 222 R CB -0.464 29.807 30.300 -0.048 0.000 0.866 222 R HN 0.483 nan 8.270 nan 0.000 0.449 223 S N -0.223 115.440 115.700 -0.061 0.000 2.481 223 S HA 0.016 4.478 4.470 -0.013 0.000 0.231 223 S C 1.729 176.276 174.600 -0.088 0.000 0.996 223 S CA 0.805 58.966 58.200 -0.066 0.000 0.942 223 S CB 0.347 63.515 63.200 -0.052 0.000 0.768 223 S HN 0.342 nan 8.310 nan 0.000 0.520 224 A N 0.083 122.841 122.820 -0.104 0.000 2.390 224 A HA 0.560 4.872 4.320 -0.013 0.000 0.232 224 A C 0.440 177.889 177.584 -0.225 0.000 1.233 224 A CA -0.451 51.502 52.037 -0.141 0.000 0.907 224 A CB -0.115 18.816 19.000 -0.115 0.000 0.967 224 A HN 0.463 nan 8.150 nan 0.000 0.512 225 L N 1.873 122.969 121.223 -0.212 0.000 2.360 225 L HA 0.398 4.730 4.340 -0.013 0.000 0.276 225 L C -2.393 174.262 176.870 -0.359 0.000 1.121 225 L CA -1.505 53.152 54.840 -0.306 0.000 0.845 225 L CB 0.473 42.440 42.059 -0.153 0.000 1.143 225 L HN 0.031 nan 8.230 nan 0.000 0.452 226 P HA 0.287 nan 4.420 nan 0.000 0.274 226 P C -1.150 176.029 177.300 -0.202 0.000 1.237 226 P CA -0.521 62.286 63.100 -0.489 0.000 0.793 226 P CB 0.637 31.855 31.700 -0.805 0.000 0.977 227 A N 1.252 124.027 122.820 -0.074 0.000 2.498 227 A HA 0.434 4.747 4.320 -0.013 0.000 0.239 227 A C 1.467 179.137 177.584 0.143 0.000 1.068 227 A CA 0.749 52.800 52.037 0.023 0.000 0.766 227 A CB -1.312 17.693 19.000 0.008 0.000 1.003 227 A HN 0.874 nan 8.150 nan 0.000 0.497 228 G N 0.280 109.165 108.800 0.142 0.000 2.225 228 G HA2 -0.243 3.709 3.960 -0.013 0.000 0.254 228 G HA3 -0.243 3.709 3.960 -0.013 0.000 0.254 228 G C 0.026 175.053 174.900 0.211 0.000 0.988 228 G CA 0.373 45.568 45.100 0.158 0.000 0.625 228 G HN 0.753 nan 8.290 nan 0.000 0.527 229 W N 0.250 121.519 121.300 -0.051 0.000 2.215 229 W HA 0.716 5.365 4.660 -0.019 0.000 0.342 229 W C 0.433 176.967 176.519 0.025 0.000 1.237 229 W CA -0.951 56.365 57.345 -0.050 0.000 1.283 229 W CB 0.253 29.634 29.460 -0.132 0.000 1.131 229 W HN 0.114 nan 8.180 nan 0.000 0.606 230 F N 3.643 123.642 119.950 0.082 0.000 2.450 230 F HA 0.697 5.215 4.527 -0.014 0.000 0.332 230 F C -0.856 174.996 175.800 0.086 0.000 1.093 230 F CA -1.395 56.634 58.000 0.049 0.000 1.003 230 F CB 0.671 39.663 39.000 -0.013 0.000 1.151 230 F HN 0.156 nan 8.300 nan 0.000 0.474 231 I N 4.484 124.666 120.570 -0.648 0.000 2.680 231 I HA 0.647 4.810 4.170 -0.013 0.000 0.291 231 I C -1.856 173.918 176.117 -0.571 0.000 1.244 231 I CA -0.496 60.590 61.300 -0.356 0.000 1.042 231 I CB 1.662 39.601 38.000 -0.103 0.000 1.277 231 I HN 0.815 nan 8.210 nan 0.000 0.423 232 A N 5.628 128.313 122.820 -0.225 0.000 2.335 232 A HA 0.801 5.114 4.320 -0.013 0.000 0.304 232 A C -1.503 176.089 177.584 0.013 0.000 1.118 232 A CA -0.393 51.589 52.037 -0.091 0.000 0.757 232 A CB 0.916 19.986 19.000 0.117 0.000 1.188 232 A HN 0.718 nan 8.150 nan 0.000 0.460 233 D N 0.909 121.308 120.400 -0.002 0.000 2.744 233 D HA 0.786 5.418 4.640 -0.013 0.000 0.304 233 D C -0.911 175.396 176.300 0.012 0.000 1.179 233 D CA -0.690 53.317 54.000 0.012 0.000 1.024 233 D CB 1.066 41.864 40.800 -0.004 0.000 1.453 233 D HN 0.317 nan 8.370 nan 0.000 0.529 234 K N -0.303 120.099 120.400 0.004 0.000 2.587 234 K HA 0.505 4.818 4.320 -0.013 0.000 0.256 234 K C -1.341 175.256 176.600 -0.006 0.000 0.974 234 K CA -0.284 56.003 56.287 0.001 0.000 0.855 234 K CB 1.414 33.917 32.500 0.006 0.000 1.292 234 K HN 0.635 nan 8.250 nan 0.000 0.444 235 S N 1.254 116.951 115.700 -0.006 0.000 2.758 235 S HA 0.954 5.417 4.470 -0.013 0.000 0.292 235 S C 0.148 174.761 174.600 0.021 0.000 1.131 235 S CA -0.412 57.784 58.200 -0.006 0.000 0.997 235 S CB 1.682 64.872 63.200 -0.016 0.000 1.111 235 S HN 0.829 nan 8.310 nan 0.000 0.552 236 G N -1.212 107.610 108.800 0.036 0.000 2.720 236 G HA2 0.731 4.683 3.960 -0.013 0.000 0.295 236 G HA3 0.731 4.683 3.960 -0.013 0.000 0.295 236 G C -1.499 173.435 174.900 0.057 0.000 1.437 236 G CA -0.395 44.746 45.100 0.069 0.000 0.886 236 G HN 1.217 nan 8.290 nan 0.000 0.509 237 A N -0.610 122.236 122.820 0.043 0.000 2.539 237 A HA 1.037 5.349 4.320 -0.013 0.000 0.296 237 A C 0.007 177.617 177.584 0.042 0.000 1.073 237 A CA 0.016 52.071 52.037 0.030 0.000 0.700 237 A CB 1.958 20.945 19.000 -0.020 0.000 1.296 237 A HN 2.217 nan 8.150 nan 0.000 0.405 241 R N -0.796 119.723 120.500 0.033 0.000 3.416 241 R HA -0.189 4.143 4.340 -0.013 0.000 0.263 241 R C 0.835 177.163 176.300 0.047 0.000 1.053 241 R CA 1.194 57.315 56.100 0.036 0.000 0.705 241 R CB -2.327 27.993 30.300 0.034 0.000 1.124 241 R HN 1.556 nan 8.270 nan 0.000 0.444 242 G N -0.865 107.962 108.800 0.044 0.000 2.166 242 G HA2 -0.385 3.567 3.960 -0.013 0.000 0.260 242 G HA3 -0.385 3.567 3.960 -0.013 0.000 0.260 242 G C 0.150 175.091 174.900 0.068 0.000 0.986 242 G CA 0.418 45.548 45.100 0.049 0.000 0.683 242 G HN 0.451 nan 8.290 nan 0.000 0.527 243 S N -0.266 115.479 115.700 0.076 0.000 2.533 243 S HA 0.572 5.034 4.470 -0.013 0.000 0.282 243 S C 0.440 175.098 174.600 0.096 0.000 1.304 243 S CA 0.321 58.584 58.200 0.105 0.000 1.063 243 S CB 1.563 64.824 63.200 0.103 0.000 0.881 243 S HN 0.766 nan 8.310 nan 0.000 0.493 244 R N 0.942 121.513 120.500 0.118 0.000 2.643 244 R HA 0.697 5.029 4.340 -0.013 0.000 0.269 244 R C -0.517 175.856 176.300 0.121 0.000 1.037 244 R CA -0.084 56.070 56.100 0.091 0.000 0.894 244 R CB 1.567 31.896 30.300 0.048 0.000 1.238 244 R HN 0.827 nan 8.270 nan 0.000 0.459 245 G N 1.905 110.754 108.800 0.082 0.000 2.559 245 G HA2 0.614 4.566 3.960 -0.013 0.000 0.291 245 G HA3 0.614 4.566 3.960 -0.013 0.000 0.291 245 G C -1.857 172.977 174.900 -0.109 0.000 1.424 245 G CA -0.397 44.693 45.100 -0.016 0.000 0.786 245 G HN 0.665 nan 8.290 nan 0.000 0.485 246 I N -0.017 120.385 120.570 -0.281 0.000 2.785 246 I HA 0.592 4.755 4.170 -0.013 0.000 0.293 246 I C -1.379 174.592 176.117 -0.244 0.000 1.446 246 I CA -1.256 59.935 61.300 -0.182 0.000 1.028 246 I CB 2.093 40.035 38.000 -0.096 0.000 1.349 246 I HN 0.745 nan 8.210 nan 0.000 0.438 247 I N 4.442 124.932 120.570 -0.134 0.000 2.569 247 I HA 1.010 5.172 4.170 -0.013 0.000 0.296 247 I C -0.835 175.270 176.117 -0.020 0.000 1.028 247 I CA -0.398 60.847 61.300 -0.091 0.000 1.082 247 I CB 1.882 39.862 38.000 -0.034 0.000 1.264 247 I HN 0.651 nan 8.210 nan 0.000 0.429 248 A N 3.996 126.821 122.820 0.010 0.000 2.612 248 A HA 0.906 5.218 4.320 -0.013 0.000 0.293 248 A C -1.409 176.238 177.584 0.104 0.000 1.075 248 A CA -0.473 51.598 52.037 0.057 0.000 0.680 248 A CB 1.644 20.679 19.000 0.057 0.000 1.279 248 A HN 1.328 nan 8.150 nan 0.000 0.411 249 A N 1.211 124.124 122.820 0.156 0.000 2.319 249 A HA 0.788 5.100 4.320 -0.013 0.000 0.310 249 A C -0.494 177.281 177.584 0.317 0.000 1.152 249 A CA -0.251 51.915 52.037 0.216 0.000 0.783 249 A CB 0.254 19.387 19.000 0.221 0.000 1.184 249 A HN 2.155 nan 8.150 nan 0.000 0.474 250 L N 0.304 121.733 121.223 0.342 0.000 2.491 250 L HA 1.096 5.428 4.340 -0.013 0.000 0.254 250 L C -0.192 176.883 176.870 0.342 0.000 1.048 250 L CA -0.649 54.426 54.840 0.392 0.000 0.855 250 L CB 2.018 44.279 42.059 0.337 0.000 1.466 250 L HN 1.289 nan 8.230 nan 0.000 0.409 251 G N -0.179 108.701 108.800 0.134 0.000 2.338 251 G HA2 0.486 4.438 3.960 -0.013 0.000 0.295 251 G HA3 0.486 4.438 3.960 -0.013 0.000 0.295 251 G C -3.448 170.891 174.900 -0.935 0.000 1.461 251 G CA -0.565 44.336 45.100 -0.332 0.000 0.817 251 G HN 0.560 nan 8.290 nan 0.000 0.556 255 G N 2.388 111.147 108.800 -0.067 0.000 2.225 255 G HA2 -0.318 3.634 3.960 -0.013 0.000 0.267 255 G HA3 -0.318 3.634 3.960 -0.013 0.000 0.267 255 G C 0.237 175.115 174.900 -0.036 0.000 1.024 255 G CA 1.211 46.347 45.100 0.061 0.000 0.784 255 G HN 0.401 nan 8.290 nan 0.000 0.507 256 K N 0.273 120.581 120.400 -0.154 0.000 2.513 256 K HA 0.542 4.854 4.320 -0.013 0.000 0.251 256 K C -2.888 173.537 176.600 -0.291 0.000 0.939 256 K CA -2.203 53.880 56.287 -0.340 0.000 0.793 256 K CB 2.938 35.299 32.500 -0.231 0.000 1.241 256 K HN -0.016 nan 8.250 nan 0.000 0.431 257 P HA 0.086 nan 4.420 nan 0.000 0.280 257 P C -0.327 176.957 177.300 -0.026 0.000 1.244 257 P CA -0.210 62.837 63.100 -0.087 0.000 0.784 257 P CB 1.488 33.136 31.700 -0.087 0.000 0.913 258 S N 2.080 117.847 115.700 0.113 0.000 2.679 258 S HA 0.274 4.737 4.470 -0.013 0.000 0.258 258 S C 0.528 175.201 174.600 0.120 0.000 1.068 258 S CA -0.456 57.809 58.200 0.109 0.000 1.115 258 S CB 0.354 63.641 63.200 0.144 0.000 1.078 258 S HN 0.413 nan 8.310 nan 0.000 0.603 259 R N 0.286 120.906 120.500 0.201 0.000 2.740 259 R HA 0.598 4.930 4.340 -0.013 0.000 0.273 259 R C -1.657 174.726 176.300 0.139 0.000 0.998 259 R CA -0.792 55.377 56.100 0.115 0.000 0.900 259 R CB 1.378 31.693 30.300 0.024 0.000 1.223 259 R HN 0.150 nan 8.270 nan 0.000 0.466 260 I N 2.286 122.891 120.570 0.058 0.000 2.404 260 I HA 0.416 4.578 4.170 -0.013 0.000 0.293 260 I C -0.357 175.758 176.117 -0.003 0.000 0.992 260 I CA -0.781 60.548 61.300 0.047 0.000 1.149 260 I CB 1.856 39.866 38.000 0.018 0.000 1.315 260 I HN 0.288 nan 8.210 nan 0.000 0.446 261 V N 6.868 126.785 119.914 0.004 0.000 2.588 261 V HA 0.527 4.640 4.120 -0.013 0.000 0.304 261 V C -0.260 175.770 176.094 -0.107 0.000 1.042 261 V CA -0.674 61.583 62.300 -0.072 0.000 0.877 261 V CB 2.728 34.577 31.823 0.043 0.000 0.996 261 V HN 0.438 nan 8.190 nan 0.000 0.425 262 V N 6.267 126.060 119.914 -0.203 0.000 2.588 262 V HA 0.607 4.719 4.120 -0.013 0.000 0.304 262 V C -0.598 175.343 176.094 -0.255 0.000 1.042 262 V CA -0.387 61.772 62.300 -0.235 0.000 0.877 262 V CB 1.967 33.691 31.823 -0.164 0.000 0.996 262 V HN 0.721 nan 8.190 nan 0.000 0.425 263 I N 5.079 125.440 120.570 -0.349 0.000 2.534 263 I HA 0.552 4.714 4.170 -0.013 0.000 0.288 263 I C -1.518 174.329 176.117 -0.450 0.000 1.077 263 I CA -0.496 60.670 61.300 -0.224 0.000 1.051 263 I CB 2.088 40.061 38.000 -0.046 0.000 1.234 263 I HN 0.459 nan 8.210 nan 0.000 0.425 264 Y N 3.020 123.158 120.300 -0.270 0.000 2.545 264 Y HA 0.716 5.259 4.550 -0.013 0.000 0.348 264 Y C 0.131 175.776 175.900 -0.426 0.000 1.002 264 Y CA -0.843 57.036 58.100 -0.368 0.000 1.039 264 Y CB 2.557 40.663 38.460 -0.590 0.000 1.271 264 Y HN 0.426 nan 8.280 nan 0.000 0.467 265 T N 0.714 115.304 114.554 0.061 0.000 2.932 265 T HA 0.658 5.001 4.350 -0.013 0.000 0.318 265 T C -1.518 173.336 174.700 0.256 0.000 1.265 265 T CA -0.348 61.846 62.100 0.156 0.000 1.036 265 T CB 1.626 70.552 68.868 0.097 0.000 1.209 265 T HN 0.735 nan 8.240 nan 0.000 0.484 266 T N 0.972 115.704 114.554 0.297 0.000 2.885 266 T HA 0.597 4.939 4.350 -0.013 0.000 0.322 266 T C 0.721 175.510 174.700 0.148 0.000 1.387 266 T CA 0.988 63.213 62.100 0.208 0.000 1.041 266 T CB 0.799 69.800 68.868 0.220 0.000 1.287 266 T HN 1.815 nan 8.240 nan 0.000 0.491 267 G N 1.938 110.796 108.800 0.096 0.000 2.254 267 G HA2 -0.197 3.755 3.960 -0.013 0.000 0.225 267 G HA3 -0.197 3.755 3.960 -0.013 0.000 0.225 267 G C 0.503 175.439 174.900 0.059 0.000 1.003 267 G CA 0.529 45.670 45.100 0.068 0.000 0.622 267 G HN 1.268 nan 8.290 nan 0.000 0.507 268 S N 0.198 115.937 115.700 0.066 0.000 2.568 268 S HA 0.419 4.881 4.470 -0.013 0.000 0.282 268 S C 1.232 175.855 174.600 0.038 0.000 1.338 268 S CA 0.874 59.104 58.200 0.051 0.000 1.045 268 S CB 0.920 64.151 63.200 0.051 0.000 0.873 268 S HN 0.448 nan 8.310 nan 0.000 0.516 269 Q N 1.845 121.663 119.800 0.030 0.000 2.247 269 Q HA 0.314 4.647 4.340 -0.013 0.000 0.204 269 Q C 0.478 176.490 176.000 0.019 0.000 0.872 269 Q CA -0.258 55.559 55.803 0.023 0.000 0.951 269 Q CB 0.509 29.259 28.738 0.020 0.000 1.099 269 Q HN 0.743 nan 8.270 nan 0.000 0.501 270 A N 1.444 124.276 122.820 0.020 0.000 2.366 270 A HA 0.288 4.601 4.320 -0.013 0.000 0.249 270 A C 0.705 178.297 177.584 0.012 0.000 1.084 270 A CA -0.276 51.770 52.037 0.015 0.000 0.794 270 A CB 0.197 19.206 19.000 0.014 0.000 1.034 270 A HN 0.302 nan 8.150 nan 0.000 0.491 271 T N -0.365 114.194 114.554 0.008 0.000 2.802 271 T HA 0.230 4.572 4.350 -0.013 0.000 0.305 271 T C 1.126 175.828 174.700 0.003 0.000 1.053 271 T CA 0.449 62.552 62.100 0.005 0.000 1.058 271 T CB 0.250 69.119 68.868 0.002 0.000 0.988 271 T HN 0.585 nan 8.240 nan 0.000 0.539 272 M N 0.955 120.555 119.600 -0.000 0.000 2.080 272 M HA -0.094 4.378 4.480 -0.013 0.000 0.260 272 M C 1.581 177.877 176.300 -0.007 0.000 1.068 272 M CA 1.788 57.086 55.300 -0.004 0.000 1.109 272 M CB -1.201 31.393 32.600 -0.010 0.000 1.342 272 M HN 0.729 nan 8.290 nan 0.000 0.405 273 D N -0.090 120.306 120.400 -0.007 0.000 2.123 273 D HA -0.184 4.448 4.640 -0.013 0.000 0.196 273 D C 1.964 178.258 176.300 -0.010 0.000 0.992 273 D CA 1.678 55.672 54.000 -0.010 0.000 0.833 273 D CB -0.307 40.488 40.800 -0.009 0.000 0.954 273 D HN 0.552 nan 8.370 nan 0.000 0.455 274 E N 0.211 120.407 120.200 -0.007 0.000 2.077 274 E HA -0.102 4.240 4.350 -0.013 0.000 0.193 274 E C 2.268 178.864 176.600 -0.008 0.000 0.989 274 E CA 0.701 57.097 56.400 -0.007 0.000 0.800 274 E CB 0.090 29.789 29.700 -0.002 0.000 0.746 274 E HN 0.168 nan 8.360 nan 0.000 0.452 275 R N 0.458 120.956 120.500 -0.003 0.000 2.075 275 R HA -0.067 4.265 4.340 -0.013 0.000 0.232 275 R C 2.039 178.333 176.300 -0.011 0.000 1.126 275 R CA 1.174 57.273 56.100 -0.002 0.000 0.963 275 R CB -0.125 30.180 30.300 0.008 0.000 0.858 275 R HN 0.127 nan 8.270 nan 0.000 0.435 276 N N 0.704 119.396 118.700 -0.013 0.000 2.069 276 N HA -0.150 4.582 4.740 -0.013 0.000 0.191 276 N C 1.678 177.173 175.510 -0.024 0.000 1.031 276 N CA 1.287 54.325 53.050 -0.019 0.000 0.852 276 N CB -0.238 38.237 38.487 -0.019 0.000 1.018 276 N HN 0.183 nan 8.380 nan 0.000 0.423 277 R N 0.541 121.027 120.500 -0.023 0.000 2.083 277 R HA -0.083 4.249 4.340 -0.013 0.000 0.237 277 R C 2.025 178.305 176.300 -0.034 0.000 1.137 277 R CA 1.119 57.202 56.100 -0.028 0.000 0.951 277 R CB -0.136 30.149 30.300 -0.024 0.000 0.851 277 R HN 0.313 nan 8.270 nan 0.000 0.434 278 Q N 0.440 120.220 119.800 -0.033 0.000 2.084 278 Q HA -0.107 4.225 4.340 -0.013 0.000 0.202 278 Q C 2.201 178.170 176.000 -0.052 0.000 0.978 278 Q CA 1.355 57.132 55.803 -0.044 0.000 0.844 278 Q CB -0.180 28.535 28.738 -0.039 0.000 0.898 278 Q HN 0.445 nan 8.270 nan 0.000 0.426 279 I N 0.443 120.988 120.570 -0.041 0.000 2.252 279 I HA -0.240 3.923 4.170 -0.013 0.000 0.245 279 I C 2.268 178.363 176.117 -0.036 0.000 1.102 279 I CA 0.992 62.269 61.300 -0.039 0.000 1.385 279 I CB -0.398 37.584 38.000 -0.030 0.000 1.064 279 I HN 0.053 nan 8.210 nan 0.000 0.414 280 A N 0.287 123.084 122.820 -0.037 0.000 1.930 280 A HA -0.170 4.143 4.320 -0.013 0.000 0.217 280 A C 2.220 179.776 177.584 -0.047 0.000 1.175 280 A CA 1.366 53.379 52.037 -0.040 0.000 0.627 280 A CB -0.337 18.639 19.000 -0.041 0.000 0.815 280 A HN 0.322 nan 8.150 nan 0.000 0.443 281 E N -0.109 120.061 120.200 -0.051 0.000 2.152 281 E HA -0.076 4.267 4.350 -0.013 0.000 0.192 281 E C 1.934 178.496 176.600 -0.064 0.000 0.983 281 E CA 0.754 57.121 56.400 -0.056 0.000 0.818 281 E CB -0.306 29.361 29.700 -0.055 0.000 0.758 281 E HN 0.736 nan 8.360 nan 0.000 0.467 282 I N 0.687 121.210 120.570 -0.079 0.000 2.252 282 I HA -0.167 3.995 4.170 -0.013 0.000 0.245 282 I C 2.467 178.557 176.117 -0.045 0.000 1.102 282 I CA 1.209 62.440 61.300 -0.115 0.000 1.385 282 I CB -0.476 37.423 38.000 -0.167 0.000 1.064 282 I HN 0.100 nan 8.210 nan 0.000 0.414 283 G N 0.539 109.332 108.800 -0.012 0.000 2.418 283 G HA2 -0.249 3.704 3.960 -0.013 0.000 0.217 283 G HA3 -0.249 3.704 3.960 -0.013 0.000 0.217 283 G C 1.869 176.766 174.900 -0.005 0.000 1.158 283 G CA 0.822 45.936 45.100 0.023 0.000 0.771 283 G HN 0.486 nan 8.290 nan 0.000 0.545 284 A N 0.538 123.333 122.820 -0.042 0.000 1.902 284 A HA -0.035 4.277 4.320 -0.013 0.000 0.217 284 A C 2.643 180.204 177.584 -0.039 0.000 1.181 284 A CA 2.378 54.375 52.037 -0.067 0.000 0.623 284 A CB -0.797 18.160 19.000 -0.072 0.000 0.818 284 A HN 0.441 nan 8.150 nan 0.000 0.443 285 S N -0.736 114.965 115.700 0.002 0.000 2.368 285 S HA -0.136 4.326 4.470 -0.013 0.000 0.224 285 S C 1.964 176.660 174.600 0.161 0.000 1.029 285 S CA 1.437 59.685 58.200 0.080 0.000 0.988 285 S CB -0.498 62.734 63.200 0.054 0.000 0.838 285 S HN 0.570 nan 8.310 nan 0.000 0.462 286 L N 1.843 123.153 121.223 0.145 0.000 2.012 286 L HA -0.058 4.274 4.340 -0.013 0.000 0.210 286 L C 2.027 179.105 176.870 0.347 0.000 1.073 286 L CA 1.867 56.865 54.840 0.263 0.000 0.748 286 L CB -0.662 41.575 42.059 0.297 0.000 0.891 286 L HN 0.311 nan 8.230 nan 0.000 0.431 287 I N 0.013 120.694 120.570 0.185 0.000 2.202 287 I HA -0.277 3.885 4.170 -0.013 0.000 0.242 287 I C 2.540 178.682 176.117 0.041 0.000 1.091 287 I CA 1.610 62.938 61.300 0.047 0.000 1.368 287 I CB -1.377 36.435 38.000 -0.313 0.000 1.058 287 I HN 0.467 nan 8.210 nan 0.000 0.410 288 K N 0.300 120.657 120.400 -0.071 0.000 2.103 288 K HA -0.199 4.114 4.320 -0.013 0.000 0.207 288 K C 1.524 177.947 176.600 -0.295 0.000 1.048 288 K CA 1.428 57.579 56.287 -0.227 0.000 0.930 288 K CB -0.036 32.247 32.500 -0.362 0.000 0.716 288 K HN 0.433 nan 8.250 nan 0.000 0.444 289 H N -1.075 118.023 119.070 0.047 0.000 2.505 289 H HA -0.014 4.534 4.556 -0.012 0.000 0.289 289 H C 0.322 175.745 175.328 0.159 0.000 1.052 289 H CA -0.399 55.637 56.048 -0.019 0.000 1.156 289 H CB -0.200 29.437 29.762 -0.208 0.000 1.507 289 H HN 0.317 nan 8.280 nan 0.000 0.548 290 W N 0.000 121.387 121.300 0.145 0.000 2.388 290 W HA 0.000 4.655 4.660 -0.008 0.000 0.303 290 W CA 0.000 57.465 57.345 0.200 0.000 1.226 290 W CB 0.000 29.648 29.460 0.314 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535