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 2f68_1_X DATA FIRST_RESID 27 DATA SEQUENCE HGSARDISST NVTDLTVSPS KIEDGGKTTV KMTFDDKNGK IQNGDMIKVA DATA SEQUENCE WPTSGTVKIE GYSKTVPLTV KGEQVGQAVI TPDGATITFN DKVEKLSDVS DATA SEQUENCE GFAEFEVQGR NLTQTNTSDD KVATITSGNK STNVTVHKSX XXXSSVFYYK DATA SEQUENCE TGDMLPEDTT HVRWFLNINN EKSYVSKDIT IKDQIQGGQQ LDLSTLNINV DATA SEQUENCE TGTHSNYYSG QSAITDFEKA FPGSKITVDN TKNTIDVTIP QGYGSYNSFS DATA SEQUENCE INYKTKITNE QQKEFVNNSQ AWYQEHGKEE VNGKSFNHTV HNINANAGIE DATA SEQUENCE GTVK 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 27 H HA 0.000 nan 4.556 nan 0.000 0.296 27 H C 0.000 175.328 175.328 -0.000 0.000 0.993 27 H CA 0.000 56.050 56.048 0.003 0.000 1.023 27 H CB 0.000 29.764 29.762 0.003 0.000 1.292 28 G N 0.754 109.731 108.800 0.294 0.000 2.527 28 G HA2 -0.267 3.695 3.960 0.003 0.000 0.262 28 G HA3 -0.267 3.695 3.960 0.003 0.000 0.262 28 G C -0.464 174.559 174.900 0.205 0.000 1.153 28 G CA 0.112 45.310 45.100 0.163 0.000 0.954 28 G HN 0.721 nan 8.290 nan 0.000 0.552 29 S N 1.056 116.839 115.700 0.139 0.000 2.562 29 S HA 0.668 5.140 4.470 0.003 0.000 0.275 29 S C 0.686 175.367 174.600 0.135 0.000 1.281 29 S CA 0.360 58.625 58.200 0.108 0.000 1.045 29 S CB 1.431 64.660 63.200 0.049 0.000 0.962 29 S HN 1.741 nan 8.310 nan 0.000 0.503 30 A N 2.802 125.700 122.820 0.131 0.000 2.450 30 A HA 0.356 4.678 4.320 0.003 0.000 0.255 30 A C 0.356 177.962 177.584 0.037 0.000 1.096 30 A CA -0.259 51.844 52.037 0.109 0.000 0.778 30 A CB 0.024 19.091 19.000 0.112 0.000 1.031 30 A HN 0.797 nan 8.150 nan 0.000 0.494 31 R N 2.454 122.960 120.500 0.009 0.000 2.202 31 R HA 0.145 4.486 4.340 0.003 0.000 0.334 31 R C -0.991 175.309 176.300 -0.001 0.000 1.036 31 R CA -0.483 55.614 56.100 -0.004 0.000 0.878 31 R CB 0.480 30.766 30.300 -0.023 0.000 1.067 31 R HN 0.761 nan 8.270 nan 0.000 0.457 32 D N 5.539 125.937 120.400 -0.003 0.000 2.344 32 D HA 0.023 4.665 4.640 0.003 0.000 0.253 32 D C 0.750 177.047 176.300 -0.005 0.000 1.255 32 D CA -0.098 53.899 54.000 -0.004 0.000 0.894 32 D CB 0.622 41.416 40.800 -0.009 0.000 1.067 32 D HN 0.653 nan 8.370 nan 0.000 0.492 33 I N 0.792 121.360 120.570 -0.002 0.000 3.927 33 I HA 0.107 4.279 4.170 0.003 0.000 0.332 33 I C 1.521 177.642 176.117 0.007 0.000 1.485 33 I CA -0.438 60.858 61.300 -0.007 0.000 1.131 33 I CB 0.239 38.221 38.000 -0.029 0.000 1.092 33 I HN 0.100 nan 8.210 nan 0.000 0.410 34 S N 0.392 116.099 115.700 0.012 0.000 2.383 34 S HA -0.116 4.356 4.470 0.003 0.000 0.227 34 S C 1.882 176.503 174.600 0.036 0.000 1.026 34 S CA 1.418 59.635 58.200 0.028 0.000 0.981 34 S CB -0.638 62.574 63.200 0.020 0.000 0.818 34 S HN 0.512 nan 8.310 nan 0.000 0.472 35 S N 1.667 117.381 115.700 0.023 0.000 2.428 35 S HA -0.031 4.441 4.470 0.003 0.000 0.230 35 S C 2.138 176.754 174.600 0.027 0.000 1.014 35 S CA 1.416 59.631 58.200 0.024 0.000 0.957 35 S CB -0.522 62.687 63.200 0.014 0.000 0.784 35 S HN 0.941 nan 8.310 nan 0.000 0.499 36 T N -0.547 114.021 114.554 0.024 0.000 3.033 36 T HA 0.195 4.547 4.350 0.003 0.000 0.248 36 T C 1.316 176.039 174.700 0.039 0.000 1.040 36 T CA 0.522 62.635 62.100 0.023 0.000 1.133 36 T CB -0.338 68.535 68.868 0.008 0.000 0.895 36 T HN 0.287 nan 8.240 nan 0.000 0.465 37 N N 0.546 119.277 118.700 0.051 0.000 2.415 37 N HA 0.239 4.981 4.740 0.003 0.000 0.174 37 N C -0.243 175.363 175.510 0.160 0.000 1.048 37 N CA -0.097 53.008 53.050 0.091 0.000 0.895 37 N CB 0.432 38.959 38.487 0.066 0.000 1.036 37 N HN 0.146 nan 8.380 nan 0.000 0.449 38 V N 1.618 121.619 119.914 0.144 0.000 2.529 38 V HA -0.003 4.119 4.120 0.003 0.000 0.292 38 V C 1.326 177.499 176.094 0.133 0.000 1.028 38 V CA 0.721 63.126 62.300 0.176 0.000 1.074 38 V CB 1.093 33.002 31.823 0.143 0.000 0.958 38 V HN 0.429 nan 8.190 nan 0.000 0.481 39 T N 0.059 114.696 114.554 0.138 0.000 2.999 39 T HA 0.206 4.558 4.350 0.003 0.000 0.247 39 T C 0.178 174.921 174.700 0.073 0.000 1.012 39 T CA 0.237 62.391 62.100 0.090 0.000 1.048 39 T CB 0.374 69.286 68.868 0.074 0.000 1.020 39 T HN 0.603 nan 8.240 nan 0.000 0.478 40 D N -0.376 120.076 120.400 0.087 0.000 2.837 40 D HA 0.564 5.206 4.640 0.003 0.000 0.220 40 D C -2.129 174.221 176.300 0.083 0.000 1.236 40 D CA -0.599 53.441 54.000 0.066 0.000 0.838 40 D CB 2.129 42.953 40.800 0.040 0.000 1.647 40 D HN 0.169 nan 8.370 nan 0.000 0.486 41 L N 3.267 124.530 121.223 0.066 0.000 2.446 41 L HA 0.701 5.042 4.340 0.003 0.000 0.268 41 L C -1.095 175.797 176.870 0.037 0.000 0.975 41 L CA -0.038 54.843 54.840 0.069 0.000 0.848 41 L CB 1.754 43.868 42.059 0.091 0.000 1.225 41 L HN 0.566 nan 8.230 nan 0.000 0.410 42 T N 1.708 116.270 114.554 0.013 0.000 2.876 42 T HA 0.814 5.165 4.350 0.003 0.000 0.289 42 T C -0.832 173.845 174.700 -0.038 0.000 1.014 42 T CA -0.784 61.310 62.100 -0.011 0.000 0.986 42 T CB 1.770 70.625 68.868 -0.021 0.000 1.021 42 T HN 0.251 nan 8.240 nan 0.000 0.458 43 V N 2.190 122.082 119.914 -0.036 0.000 2.407 43 V HA 0.741 4.863 4.120 0.003 0.000 0.291 43 V C -0.107 175.959 176.094 -0.048 0.000 1.018 43 V CA -0.664 61.602 62.300 -0.057 0.000 0.842 43 V CB 1.396 33.190 31.823 -0.048 0.000 0.996 43 V HN 1.081 nan 8.190 nan 0.000 0.426 44 S N 6.646 122.311 115.700 -0.057 0.000 2.557 44 S HA 0.721 5.193 4.470 0.003 0.000 0.291 44 S C -2.784 171.789 174.600 -0.045 0.000 1.116 44 S CA -1.351 56.822 58.200 -0.045 0.000 0.992 44 S CB 2.270 65.444 63.200 -0.044 0.000 1.028 44 S HN 0.588 nan 8.310 nan 0.000 0.484 45 P HA 0.231 nan 4.420 nan 0.000 0.276 45 P C 0.418 177.705 177.300 -0.021 0.000 1.244 45 P CA -0.443 62.643 63.100 -0.023 0.000 0.801 45 P CB 0.994 32.686 31.700 -0.013 0.000 1.006 46 S N 0.340 116.031 115.700 -0.014 0.000 2.496 46 S HA 0.061 4.533 4.470 0.003 0.000 0.224 46 S C 0.545 175.136 174.600 -0.014 0.000 0.996 46 S CA 0.385 58.575 58.200 -0.016 0.000 0.927 46 S CB -0.311 62.883 63.200 -0.011 0.000 0.774 46 S HN 0.400 nan 8.310 nan 0.000 0.524 47 K N 1.672 122.077 120.400 0.009 0.000 2.450 47 K HA 0.623 4.944 4.320 0.003 0.000 0.257 47 K C -0.821 175.820 176.600 0.068 0.000 0.953 47 K CA -0.494 55.816 56.287 0.040 0.000 0.844 47 K CB 1.686 34.256 32.500 0.116 0.000 1.103 47 K HN 0.447 nan 8.250 nan 0.000 0.429 48 I N -1.607 118.997 120.570 0.057 0.000 2.934 48 I HA 0.502 4.674 4.170 0.003 0.000 0.306 48 I C -0.153 176.046 176.117 0.136 0.000 1.110 48 I CA -1.107 60.237 61.300 0.074 0.000 1.019 48 I CB 1.872 39.885 38.000 0.020 0.000 1.227 48 I HN 0.254 nan 8.210 nan 0.000 0.434 49 E N 1.394 121.661 120.200 0.113 0.000 2.322 49 E HA 0.148 4.500 4.350 0.003 0.000 0.257 49 E C -1.155 175.482 176.600 0.062 0.000 1.155 49 E CA -0.451 56.016 56.400 0.111 0.000 0.936 49 E CB 0.736 30.476 29.700 0.067 0.000 1.130 49 E HN 0.659 nan 8.360 nan 0.000 0.465 50 D N -0.799 119.633 120.400 0.052 0.000 2.401 50 D HA 0.226 4.868 4.640 0.003 0.000 0.254 50 D C 0.702 177.014 176.300 0.019 0.000 1.192 50 D CA 1.251 55.265 54.000 0.025 0.000 0.885 50 D CB -0.003 40.808 40.800 0.019 0.000 1.147 50 D HN 0.583 nan 8.370 nan 0.000 0.478 51 G N 2.663 111.470 108.800 0.012 0.000 2.136 51 G HA2 -0.139 3.823 3.960 0.003 0.000 0.242 51 G HA3 -0.139 3.823 3.960 0.003 0.000 0.242 51 G C 0.609 175.537 174.900 0.046 0.000 0.989 51 G CA -0.049 45.063 45.100 0.021 0.000 0.682 51 G HN 0.840 nan 8.290 nan 0.000 0.522 52 G N -0.606 108.218 108.800 0.040 0.000 2.504 52 G HA2 0.586 4.548 3.960 0.003 0.000 0.288 52 G HA3 0.586 4.548 3.960 0.003 0.000 0.288 52 G C -0.083 174.852 174.900 0.059 0.000 1.182 52 G CA -0.583 44.546 45.100 0.048 0.000 0.894 52 G HN 0.385 nan 8.290 nan 0.000 0.521 53 K N -0.094 120.342 120.400 0.060 0.000 2.159 53 K HA 0.596 4.918 4.320 0.003 0.000 0.266 53 K C -0.554 176.059 176.600 0.022 0.000 0.975 53 K CA -0.416 55.916 56.287 0.074 0.000 0.865 53 K CB 1.965 34.497 32.500 0.053 0.000 1.087 53 K HN 0.457 nan 8.250 nan 0.000 0.446 54 T N 0.637 115.200 114.554 0.016 0.000 2.894 54 T HA 0.321 4.673 4.350 0.003 0.000 0.309 54 T C -1.205 173.469 174.700 -0.043 0.000 1.208 54 T CA -0.596 61.489 62.100 -0.024 0.000 1.016 54 T CB 1.482 70.327 68.868 -0.039 0.000 1.192 54 T HN 0.475 nan 8.240 nan 0.000 0.491 55 T N 2.977 117.490 114.554 -0.069 0.000 2.767 55 T HA 0.590 4.942 4.350 0.003 0.000 0.284 55 T C -0.311 174.277 174.700 -0.187 0.000 0.973 55 T CA -0.548 61.486 62.100 -0.109 0.000 0.996 55 T CB 1.134 69.955 68.868 -0.078 0.000 0.927 55 T HN 0.483 nan 8.240 nan 0.000 0.456 56 V N 3.744 123.435 119.914 -0.372 0.000 2.435 56 V HA 0.512 4.634 4.120 0.003 0.000 0.290 56 V C 0.139 175.917 176.094 -0.525 0.000 1.030 56 V CA -0.794 61.222 62.300 -0.473 0.000 0.881 56 V CB 1.520 32.966 31.823 -0.629 0.000 0.983 56 V HN 0.751 nan 8.190 nan 0.000 0.445 57 K N 4.964 125.228 120.400 -0.227 0.000 2.376 57 K HA 0.609 4.931 4.320 0.003 0.000 0.257 57 K C -1.148 175.476 176.600 0.040 0.000 0.939 57 K CA -0.698 55.546 56.287 -0.071 0.000 0.809 57 K CB 1.477 33.958 32.500 -0.031 0.000 1.121 57 K HN 0.610 nan 8.250 nan 0.000 0.425 58 M N 4.190 123.889 119.600 0.166 0.000 2.190 58 M HA 0.259 4.740 4.480 0.003 0.000 0.312 58 M C -1.091 175.397 176.300 0.313 0.000 0.990 58 M CA -0.224 55.219 55.300 0.239 0.000 0.927 58 M CB 1.344 34.130 32.600 0.309 0.000 1.571 58 M HN 0.787 nan 8.290 nan 0.000 0.427 59 T N 2.545 117.249 114.554 0.249 0.000 2.918 59 T HA 0.872 5.224 4.350 0.003 0.000 0.286 59 T C -0.647 174.218 174.700 0.275 0.000 1.026 59 T CA -0.563 61.661 62.100 0.207 0.000 1.031 59 T CB 1.609 70.529 68.868 0.087 0.000 1.046 59 T HN 0.566 nan 8.240 nan 0.000 0.479 60 F N -0.502 119.537 119.950 0.148 0.000 2.631 60 F HA 0.834 5.363 4.527 0.002 0.000 0.308 60 F C -1.545 174.309 175.800 0.090 0.000 1.097 60 F CA -1.197 56.873 58.000 0.117 0.000 0.952 60 F CB 1.375 40.463 39.000 0.148 0.000 1.307 60 F HN 0.781 nan 8.300 nan 0.000 0.450 61 D N -0.838 119.703 120.400 0.235 0.000 2.596 61 D HA 0.288 4.929 4.640 0.003 0.000 0.262 61 D C -1.155 175.226 176.300 0.135 0.000 1.210 61 D CA -0.699 53.381 54.000 0.132 0.000 0.873 61 D CB 1.260 42.083 40.800 0.039 0.000 1.408 61 D HN 0.560 nan 8.370 nan 0.000 0.441 62 D N -0.858 119.585 120.400 0.072 0.000 2.561 62 D HA 0.054 4.695 4.640 0.003 0.000 0.232 62 D C 0.925 177.235 176.300 0.015 0.000 1.198 62 D CA -0.337 53.679 54.000 0.027 0.000 0.826 62 D CB 0.452 41.247 40.800 -0.008 0.000 0.992 62 D HN 0.436 nan 8.370 nan 0.000 0.490 63 K N 0.558 120.974 120.400 0.025 0.000 2.057 63 K HA -0.085 4.236 4.320 0.003 0.000 0.206 63 K C 0.963 177.570 176.600 0.012 0.000 1.050 63 K CA 0.861 57.158 56.287 0.017 0.000 0.935 63 K CB 0.160 32.673 32.500 0.020 0.000 0.715 63 K HN -0.009 nan 8.250 nan 0.000 0.439 64 N N -0.341 118.369 118.700 0.016 0.000 2.424 64 N HA 0.052 4.794 4.740 0.003 0.000 0.178 64 N C 0.127 175.637 175.510 0.001 0.000 1.060 64 N CA 0.795 53.852 53.050 0.010 0.000 0.901 64 N CB 1.222 39.719 38.487 0.016 0.000 0.979 64 N HN 0.266 nan 8.380 nan 0.000 0.451 65 G N 0.025 108.822 108.800 -0.005 0.000 2.633 65 G HA2 0.137 4.099 3.960 0.003 0.000 0.299 65 G HA3 0.137 4.099 3.960 0.003 0.000 0.299 65 G C -1.353 173.525 174.900 -0.037 0.000 1.501 65 G CA -0.792 44.296 45.100 -0.020 0.000 0.887 65 G HN -0.040 nan 8.290 nan 0.000 0.561 66 K N 1.838 122.212 120.400 -0.044 0.000 2.412 66 K HA 0.266 4.587 4.320 0.003 0.000 0.281 66 K C 0.301 176.839 176.600 -0.104 0.000 1.027 66 K CA -0.300 55.950 56.287 -0.063 0.000 0.989 66 K CB 0.283 32.753 32.500 -0.050 0.000 0.935 66 K HN 0.368 nan 8.250 nan 0.000 0.475 67 I N 4.926 125.400 120.570 -0.160 0.000 2.452 67 I HA -0.018 4.154 4.170 0.003 0.000 0.287 67 I C 0.553 176.536 176.117 -0.223 0.000 1.079 67 I CA 0.154 61.283 61.300 -0.285 0.000 1.387 67 I CB 0.907 38.581 38.000 -0.543 0.000 1.404 67 I HN 0.601 nan 8.210 nan 0.000 0.522 68 Q N 3.943 123.633 119.800 -0.184 0.000 2.385 68 Q HA 0.315 4.657 4.340 0.003 0.000 0.262 68 Q C -0.329 175.612 176.000 -0.097 0.000 1.050 68 Q CA -1.098 54.634 55.803 -0.118 0.000 0.903 68 Q CB 1.142 29.823 28.738 -0.095 0.000 1.325 68 Q HN 0.512 nan 8.270 nan 0.000 0.485 69 N N -0.363 118.284 118.700 -0.088 0.000 2.475 69 N HA 0.196 4.937 4.740 0.003 0.000 0.267 69 N C 0.388 175.747 175.510 -0.251 0.000 1.169 69 N CA 1.607 54.596 53.050 -0.103 0.000 0.947 69 N CB 0.367 38.801 38.487 -0.088 0.000 1.061 69 N HN 0.768 nan 8.380 nan 0.000 0.466 70 G N 2.226 110.881 108.800 -0.243 0.000 2.175 70 G HA2 -0.238 3.723 3.960 0.003 0.000 0.244 70 G HA3 -0.238 3.723 3.960 0.003 0.000 0.244 70 G C -0.495 174.354 174.900 -0.086 0.000 0.982 70 G CA 0.045 44.903 45.100 -0.403 0.000 0.641 70 G HN 0.663 nan 8.290 nan 0.000 0.527 71 D N 1.188 121.588 120.400 0.000 0.000 2.389 71 D HA 0.558 5.200 4.640 0.003 0.000 0.247 71 D C 1.008 177.412 176.300 0.173 0.000 1.128 71 D CA 0.682 54.721 54.000 0.065 0.000 0.884 71 D CB 0.773 41.578 40.800 0.008 0.000 1.194 71 D HN 0.705 nan 8.370 nan 0.000 0.441 72 M N 0.049 119.700 119.600 0.085 0.000 2.457 72 M HA 0.581 5.063 4.480 0.003 0.000 0.300 72 M C -1.214 175.092 176.300 0.011 0.000 1.141 72 M CA -0.793 54.526 55.300 0.032 0.000 0.901 72 M CB 2.012 34.606 32.600 -0.011 0.000 1.687 72 M HN 0.059 nan 8.290 nan 0.000 0.449 73 I N 2.659 123.209 120.570 -0.033 0.000 2.362 73 I HA 0.453 4.625 4.170 0.003 0.000 0.289 73 I C -0.494 175.595 176.117 -0.046 0.000 0.994 73 I CA -0.581 60.700 61.300 -0.031 0.000 1.158 73 I CB 1.752 39.721 38.000 -0.050 0.000 1.315 73 I HN 0.738 nan 8.210 nan 0.000 0.451 74 K N 5.303 125.682 120.400 -0.035 0.000 2.182 74 K HA 0.648 4.970 4.320 0.003 0.000 0.262 74 K C -1.143 175.432 176.600 -0.041 0.000 0.957 74 K CA -0.730 55.516 56.287 -0.068 0.000 0.842 74 K CB 2.559 35.006 32.500 -0.089 0.000 1.099 74 K HN 0.273 nan 8.250 nan 0.000 0.438 75 V N 2.573 122.441 119.914 -0.077 0.000 2.350 75 V HA 0.449 4.571 4.120 0.003 0.000 0.285 75 V C -0.363 175.548 176.094 -0.305 0.000 1.014 75 V CA -0.792 61.502 62.300 -0.010 0.000 0.831 75 V CB 1.165 33.156 31.823 0.279 0.000 1.000 75 V HN 0.896 nan 8.190 nan 0.000 0.433 76 A N 5.318 128.014 122.820 -0.207 0.000 2.337 76 A HA 1.034 5.356 4.320 0.003 0.000 0.331 76 A C -1.152 176.373 177.584 -0.098 0.000 1.137 76 A CA -0.538 51.278 52.037 -0.368 0.000 0.807 76 A CB 1.263 20.141 19.000 -0.204 0.000 1.250 76 A HN 1.133 nan 8.150 nan 0.000 0.468 77 W N 0.155 121.477 121.300 0.037 0.000 3.137 77 W HA 0.669 5.330 4.660 0.003 0.000 0.324 77 W C -3.072 173.456 176.519 0.014 0.000 1.253 77 W CA -2.541 54.823 57.345 0.032 0.000 1.183 77 W CB -0.096 29.393 29.460 0.047 0.000 1.424 77 W HN 0.461 nan 8.180 nan 0.000 0.566 78 P HA 0.094 nan 4.420 nan 0.000 0.267 78 P C 0.618 178.057 177.300 0.232 0.000 1.205 78 P CA 0.473 63.684 63.100 0.185 0.000 0.765 78 P CB 1.253 33.024 31.700 0.118 0.000 0.828 79 T N -1.547 113.099 114.554 0.154 0.000 3.001 79 T HA 0.191 4.543 4.350 0.003 0.000 0.251 79 T C 0.645 175.387 174.700 0.071 0.000 1.040 79 T CA 0.057 62.239 62.100 0.138 0.000 0.985 79 T CB -0.087 68.844 68.868 0.105 0.000 1.011 79 T HN 0.561 nan 8.240 nan 0.000 0.509 80 S N -1.158 114.573 115.700 0.053 0.000 2.570 80 S HA 0.824 5.296 4.470 0.003 0.000 0.270 80 S C 0.178 174.792 174.600 0.024 0.000 1.149 80 S CA -0.272 57.945 58.200 0.030 0.000 0.837 80 S CB 1.648 64.860 63.200 0.020 0.000 1.124 80 S HN 1.235 nan 8.310 nan 0.000 0.465 81 G N 1.179 109.988 108.800 0.015 0.000 2.436 81 G HA2 -0.045 3.917 3.960 0.003 0.000 0.205 81 G HA3 -0.045 3.917 3.960 0.003 0.000 0.205 81 G C 0.758 175.662 174.900 0.007 0.000 1.188 81 G CA 0.969 46.075 45.100 0.011 0.000 1.267 81 G HN 1.846 nan 8.290 nan 0.000 0.536 82 T N -1.010 113.548 114.554 0.006 0.000 2.976 82 T HA 0.442 4.794 4.350 0.003 0.000 0.257 82 T C 1.203 175.902 174.700 -0.002 0.000 1.051 82 T CA 1.963 64.064 62.100 0.001 0.000 1.141 82 T CB -0.327 68.541 68.868 -0.001 0.000 0.881 82 T HN 1.870 nan 8.240 nan 0.000 0.461 83 V N -0.940 118.976 119.914 0.003 0.000 2.680 83 V HA 0.756 4.878 4.120 0.003 0.000 0.309 83 V C -0.849 175.251 176.094 0.011 0.000 1.052 83 V CA -1.479 60.820 62.300 -0.002 0.000 0.908 83 V CB 1.958 33.776 31.823 -0.009 0.000 1.001 83 V HN 0.336 nan 8.190 nan 0.000 0.431 84 K N 3.712 124.110 120.400 -0.003 0.000 2.426 84 K HA 0.658 4.980 4.320 0.003 0.000 0.254 84 K C -1.622 174.954 176.600 -0.041 0.000 0.936 84 K CA -0.764 55.526 56.287 0.005 0.000 0.801 84 K CB 1.761 34.260 32.500 -0.001 0.000 1.139 84 K HN 0.721 nan 8.250 nan 0.000 0.424 85 I N 3.785 124.328 120.570 -0.046 0.000 2.354 85 I HA 0.275 4.447 4.170 0.003 0.000 0.292 85 I C -0.437 175.481 176.117 -0.332 0.000 0.989 85 I CA -0.482 60.658 61.300 -0.267 0.000 1.188 85 I CB 1.560 39.296 38.000 -0.440 0.000 1.342 85 I HN 0.697 nan 8.210 nan 0.000 0.457 86 E N 4.473 124.451 120.200 -0.370 0.000 2.182 86 E HA 0.442 4.794 4.350 0.003 0.000 0.258 86 E C 0.165 176.506 176.600 -0.433 0.000 0.879 86 E CA -0.546 55.680 56.400 -0.289 0.000 0.754 86 E CB 2.061 31.608 29.700 -0.255 0.000 1.162 86 E HN 0.773 nan 8.360 nan 0.000 0.419 87 G N 2.708 111.363 108.800 -0.242 0.000 2.358 87 G HA2 0.119 4.081 3.960 0.003 0.000 0.273 87 G HA3 0.119 4.081 3.960 0.003 0.000 0.273 87 G C -0.602 174.256 174.900 -0.070 0.000 1.215 87 G CA -0.188 44.836 45.100 -0.126 0.000 0.910 87 G HN 0.426 nan 8.290 nan 0.000 0.467 88 Y N 1.785 122.109 120.300 0.039 0.000 2.544 88 Y HA 0.069 4.621 4.550 0.003 0.000 0.330 88 Y C 1.451 177.378 175.900 0.046 0.000 1.136 88 Y CA 0.276 58.403 58.100 0.045 0.000 1.417 88 Y CB 0.767 39.258 38.460 0.052 0.000 1.229 88 Y HN 0.401 nan 8.280 nan 0.000 0.532 89 S N 5.985 121.785 115.700 0.166 0.000 2.507 89 S HA 0.095 4.567 4.470 0.003 0.000 0.299 89 S C 0.031 174.686 174.600 0.092 0.000 1.214 89 S CA -0.234 58.024 58.200 0.096 0.000 1.137 89 S CB -0.303 62.939 63.200 0.071 0.000 1.009 89 S HN 0.359 nan 8.310 nan 0.000 0.512 90 K N 2.123 122.559 120.400 0.061 0.000 2.502 90 K HA 0.458 4.780 4.320 0.003 0.000 0.257 90 K C -0.971 175.636 176.600 0.013 0.000 0.938 90 K CA -0.641 55.676 56.287 0.051 0.000 0.819 90 K CB 2.307 34.857 32.500 0.083 0.000 1.333 90 K HN 0.356 nan 8.250 nan 0.000 0.434 91 T N 1.091 115.652 114.554 0.013 0.000 2.892 91 T HA 0.360 4.712 4.350 0.003 0.000 0.311 91 T C -0.583 174.115 174.700 -0.002 0.000 1.033 91 T CA -0.565 61.530 62.100 -0.008 0.000 0.991 91 T CB 0.948 69.810 68.868 -0.010 0.000 0.981 91 T HN 0.142 nan 8.240 nan 0.000 0.457 92 V N 6.368 126.276 119.914 -0.010 0.000 2.409 92 V HA 0.475 4.597 4.120 0.003 0.000 0.291 92 V C -2.157 173.919 176.094 -0.030 0.000 1.020 92 V CA -2.289 60.008 62.300 -0.006 0.000 0.848 92 V CB 1.610 33.441 31.823 0.013 0.000 0.990 92 V HN 0.616 nan 8.190 nan 0.000 0.430 93 P HA 0.259 nan 4.420 nan 0.000 0.278 93 P C -1.146 176.132 177.300 -0.037 0.000 1.238 93 P CA -0.381 62.700 63.100 -0.032 0.000 0.794 93 P CB 1.175 32.866 31.700 -0.014 0.000 0.955 94 L N 3.363 124.564 121.223 -0.038 0.000 2.262 94 L HA 0.335 4.677 4.340 0.003 0.000 0.288 94 L C 0.783 177.666 176.870 0.021 0.000 1.035 94 L CA 0.158 54.991 54.840 -0.013 0.000 0.820 94 L CB 0.613 42.675 42.059 0.006 0.000 1.204 94 L HN 0.511 nan 8.230 nan 0.000 0.424 95 T N 0.591 115.157 114.554 0.019 0.000 2.841 95 T HA 0.732 5.084 4.350 0.003 0.000 0.283 95 T C -0.333 174.391 174.700 0.039 0.000 1.000 95 T CA -0.739 61.379 62.100 0.029 0.000 0.977 95 T CB 2.371 71.251 68.868 0.019 0.000 0.979 95 T HN 0.114 nan 8.240 nan 0.000 0.446 96 V N 3.281 123.222 119.914 0.045 0.000 2.443 96 V HA 0.565 4.686 4.120 0.003 0.000 0.293 96 V C 0.227 176.342 176.094 0.035 0.000 1.021 96 V CA -1.082 61.245 62.300 0.044 0.000 0.848 96 V CB 1.087 32.943 31.823 0.054 0.000 0.998 96 V HN 1.085 nan 8.190 nan 0.000 0.424 97 K N 4.334 124.753 120.400 0.030 0.000 3.148 97 K HA -0.215 4.107 4.320 0.003 0.000 0.267 97 K C 1.038 177.652 176.600 0.024 0.000 0.996 97 K CA 1.518 57.820 56.287 0.025 0.000 0.737 97 K CB -1.408 31.106 32.500 0.024 0.000 1.308 97 K HN 1.816 nan 8.250 nan 0.000 0.470 98 G N -1.180 107.634 108.800 0.024 0.000 2.234 98 G HA2 -0.370 3.591 3.960 0.003 0.000 0.260 98 G HA3 -0.370 3.591 3.960 0.003 0.000 0.260 98 G C -0.097 174.817 174.900 0.022 0.000 0.987 98 G CA 0.433 45.546 45.100 0.021 0.000 0.625 98 G HN 0.521 nan 8.290 nan 0.000 0.532 99 E N 0.770 120.986 120.200 0.026 0.000 2.146 99 E HA 0.553 4.905 4.350 0.003 0.000 0.282 99 E C 0.297 176.917 176.600 0.033 0.000 0.989 99 E CA -0.513 55.904 56.400 0.028 0.000 0.799 99 E CB 0.596 30.314 29.700 0.030 0.000 1.088 99 E HN 0.347 nan 8.360 nan 0.000 0.397 100 Q N 3.663 123.480 119.800 0.029 0.000 2.296 100 Q HA 0.135 4.476 4.340 0.003 0.000 0.263 100 Q C 0.406 176.432 176.000 0.043 0.000 1.026 100 Q CA -0.165 55.656 55.803 0.029 0.000 0.912 100 Q CB 0.733 29.480 28.738 0.016 0.000 1.198 100 Q HN 0.640 nan 8.270 nan 0.000 0.407 101 V N 0.792 120.744 119.914 0.064 0.000 3.621 101 V HA 0.557 4.679 4.120 0.003 0.000 0.263 101 V C 0.490 176.662 176.094 0.129 0.000 1.272 101 V CA 0.650 63.015 62.300 0.108 0.000 1.080 101 V CB 0.542 32.452 31.823 0.145 0.000 0.816 101 V HN 0.633 nan 8.190 nan 0.000 0.451 102 G N -0.601 108.222 108.800 0.038 0.000 2.645 102 G HA2 0.613 4.575 3.960 0.003 0.000 0.292 102 G HA3 0.613 4.575 3.960 0.003 0.000 0.292 102 G C -2.040 172.772 174.900 -0.146 0.000 1.415 102 G CA -0.574 44.451 45.100 -0.124 0.000 0.785 102 G HN 0.247 nan 8.290 nan 0.000 0.483 103 Q N -0.941 118.717 119.800 -0.236 0.000 2.309 103 Q HA 0.596 4.938 4.340 0.003 0.000 0.273 103 Q C -1.283 174.602 176.000 -0.191 0.000 1.040 103 Q CA -0.878 54.829 55.803 -0.160 0.000 0.834 103 Q CB 2.226 30.899 28.738 -0.109 0.000 1.345 103 Q HN 0.983 nan 8.270 nan 0.000 0.414 104 A N 3.328 126.071 122.820 -0.130 0.000 2.273 104 A HA 0.581 4.903 4.320 0.003 0.000 0.320 104 A C -0.915 176.607 177.584 -0.102 0.000 1.358 104 A CA -0.399 51.568 52.037 -0.115 0.000 0.910 104 A CB 0.638 19.604 19.000 -0.056 0.000 1.159 104 A HN 0.411 nan 8.150 nan 0.000 0.526 105 V N 4.689 124.528 119.914 -0.126 0.000 2.328 105 V HA 0.321 4.443 4.120 0.003 0.000 0.278 105 V C -0.513 175.493 176.094 -0.147 0.000 1.021 105 V CA -0.144 62.090 62.300 -0.108 0.000 0.838 105 V CB 0.761 32.529 31.823 -0.091 0.000 0.999 105 V HN 0.719 nan 8.190 nan 0.000 0.447 106 I N 5.149 125.637 120.570 -0.137 0.000 2.354 106 I HA 0.592 4.763 4.170 0.003 0.000 0.292 106 I C 0.574 176.670 176.117 -0.035 0.000 0.989 106 I CA 0.207 61.409 61.300 -0.163 0.000 1.188 106 I CB 1.980 39.831 38.000 -0.247 0.000 1.342 106 I HN 0.748 nan 8.210 nan 0.000 0.457 107 T N 2.262 116.824 114.554 0.014 0.000 2.916 107 T HA 0.480 4.832 4.350 0.003 0.000 0.292 107 T C -2.304 172.496 174.700 0.167 0.000 1.055 107 T CA -2.148 59.984 62.100 0.053 0.000 1.009 107 T CB 1.894 70.764 68.868 0.003 0.000 1.118 107 T HN 0.188 nan 8.240 nan 0.000 0.497 108 P HA -0.005 nan 4.420 nan 0.000 0.222 108 P C 0.364 177.851 177.300 0.312 0.000 1.142 108 P CA 1.030 64.214 63.100 0.139 0.000 0.788 108 P CB 0.080 31.805 31.700 0.042 0.000 0.767 109 D N -2.318 118.222 120.400 0.234 0.000 2.474 109 D HA 0.283 4.925 4.640 0.003 0.000 0.213 109 D C 1.067 177.215 176.300 -0.253 0.000 1.120 109 D CA 0.481 54.559 54.000 0.130 0.000 0.836 109 D CB 1.005 41.813 40.800 0.014 0.000 1.019 109 D HN 0.092 nan 8.370 nan 0.000 0.507 110 G N -0.164 108.472 108.800 -0.274 0.000 2.489 110 G HA2 0.565 4.527 3.960 0.003 0.000 0.291 110 G HA3 0.565 4.527 3.960 0.003 0.000 0.291 110 G C -1.830 172.825 174.900 -0.409 0.000 1.487 110 G CA -0.294 44.383 45.100 -0.704 0.000 0.795 110 G HN 0.110 nan 8.290 nan 0.000 0.513 111 A N 0.182 122.718 122.820 -0.474 0.000 2.356 111 A HA 0.907 5.229 4.320 0.003 0.000 0.310 111 A C -0.280 177.173 177.584 -0.218 0.000 1.075 111 A CA -0.541 51.316 52.037 -0.301 0.000 0.746 111 A CB 1.672 20.430 19.000 -0.404 0.000 1.221 111 A HN 1.034 nan 8.150 nan 0.000 0.443 112 T N 3.361 117.805 114.554 -0.185 0.000 2.841 112 T HA 0.495 4.846 4.350 0.003 0.000 0.285 112 T C -0.500 174.100 174.700 -0.167 0.000 0.991 112 T CA -0.317 61.693 62.100 -0.150 0.000 0.966 112 T CB 0.904 69.692 68.868 -0.132 0.000 0.962 112 T HN 0.430 nan 8.240 nan 0.000 0.438 113 I N 3.866 124.321 120.570 -0.192 0.000 2.330 113 I HA 0.308 4.479 4.170 0.003 0.000 0.286 113 I C 0.275 176.127 176.117 -0.442 0.000 1.025 113 I CA -0.478 60.619 61.300 -0.338 0.000 1.197 113 I CB 0.538 38.306 38.000 -0.387 0.000 1.358 113 I HN 0.585 nan 8.210 nan 0.000 0.467 114 T N 6.752 121.048 114.554 -0.430 0.000 2.779 114 T HA 0.588 4.940 4.350 0.003 0.000 0.280 114 T C -0.303 174.148 174.700 -0.416 0.000 0.987 114 T CA -0.291 61.628 62.100 -0.303 0.000 0.966 114 T CB 0.832 69.627 68.868 -0.122 0.000 0.933 114 T HN 0.084 nan 8.240 nan 0.000 0.442 115 F N 3.293 123.202 119.950 -0.068 0.000 2.422 115 F HA 0.453 4.982 4.527 0.002 0.000 0.333 115 F C 1.032 176.811 175.800 -0.036 0.000 1.095 115 F CA -1.088 56.879 58.000 -0.055 0.000 1.038 115 F CB 1.164 40.118 39.000 -0.077 0.000 1.156 115 F HN 0.565 nan 8.300 nan 0.000 0.483 116 N N -0.387 118.406 118.700 0.156 0.000 2.593 116 N HA 0.202 4.944 4.740 0.003 0.000 0.304 116 N C 0.218 175.774 175.510 0.076 0.000 1.296 116 N CA -0.407 52.701 53.050 0.096 0.000 0.950 116 N CB 0.030 38.560 38.487 0.072 0.000 1.127 116 N HN 0.557 nan 8.380 nan 0.000 0.587 117 D N -1.747 118.685 120.400 0.053 0.000 2.312 117 D HA -0.087 4.555 4.640 0.003 0.000 0.211 117 D C 0.840 177.160 176.300 0.034 0.000 0.964 117 D CA 0.861 54.881 54.000 0.032 0.000 0.877 117 D CB -0.001 40.817 40.800 0.030 0.000 0.924 117 D HN 0.282 nan 8.370 nan 0.000 0.515 118 K N 0.272 120.702 120.400 0.049 0.000 2.486 118 K HA 0.055 4.377 4.320 0.003 0.000 0.194 118 K C 1.621 178.254 176.600 0.054 0.000 1.033 118 K CA 0.102 56.417 56.287 0.047 0.000 1.004 118 K CB 0.211 32.741 32.500 0.051 0.000 0.798 118 K HN 0.220 nan 8.250 nan 0.000 0.495 119 V N 1.234 121.187 119.914 0.065 0.000 3.235 119 V HA -0.080 4.042 4.120 0.003 0.000 0.259 119 V C 1.521 177.614 176.094 -0.001 0.000 1.133 119 V CA 1.136 63.468 62.300 0.053 0.000 1.128 119 V CB -0.131 31.740 31.823 0.081 0.000 0.757 119 V HN 0.261 nan 8.190 nan 0.000 0.469 120 E N 0.414 120.612 120.200 -0.004 0.000 2.274 120 E HA -0.184 4.167 4.350 0.003 0.000 0.194 120 E C 1.950 178.544 176.600 -0.009 0.000 0.996 120 E CA 1.032 57.420 56.400 -0.019 0.000 0.840 120 E CB 0.024 29.713 29.700 -0.018 0.000 0.772 120 E HN 0.730 nan 8.360 nan 0.000 0.491 121 K N 0.526 120.928 120.400 0.003 0.000 2.418 121 K HA 0.036 4.357 4.320 0.003 0.000 0.195 121 K C 0.517 177.122 176.600 0.007 0.000 1.035 121 K CA 0.282 56.573 56.287 0.006 0.000 1.003 121 K CB 0.130 32.637 32.500 0.012 0.000 0.793 121 K HN -0.010 nan 8.250 nan 0.000 0.494 122 L N 2.609 123.837 121.223 0.008 0.000 2.307 122 L HA 0.232 4.574 4.340 0.003 0.000 0.282 122 L C -0.073 176.798 176.870 0.001 0.000 1.051 122 L CA -0.813 54.034 54.840 0.011 0.000 0.804 122 L CB 1.683 43.757 42.059 0.026 0.000 1.197 122 L HN 0.201 nan 8.230 nan 0.000 0.431 123 S N -0.018 115.684 115.700 0.004 0.000 2.607 123 S HA 0.460 4.932 4.470 0.003 0.000 0.303 123 S C -0.529 174.073 174.600 0.004 0.000 1.086 123 S CA -0.801 57.399 58.200 -0.001 0.000 0.995 123 S CB 1.851 65.051 63.200 -0.001 0.000 1.084 123 S HN 0.725 nan 8.310 nan 0.000 0.507 124 D N -0.204 120.197 120.400 0.002 0.000 2.699 124 D HA -0.108 4.534 4.640 0.003 0.000 0.239 124 D C -0.547 175.759 176.300 0.009 0.000 1.136 124 D CA 0.520 54.523 54.000 0.005 0.000 0.668 124 D CB -1.832 38.971 40.800 0.004 0.000 1.060 124 D HN 0.459 nan 8.370 nan 0.000 0.429 125 V N 0.646 120.569 119.914 0.014 0.000 2.488 125 V HA 0.427 4.549 4.120 0.003 0.000 0.277 125 V C 0.901 177.013 176.094 0.029 0.000 1.046 125 V CA 0.105 62.425 62.300 0.034 0.000 0.986 125 V CB 1.584 33.432 31.823 0.041 0.000 0.989 125 V HN 0.442 nan 8.190 nan 0.000 0.475 126 S N 2.931 118.618 115.700 -0.021 0.000 2.540 126 S HA 0.962 5.434 4.470 0.003 0.000 0.275 126 S C -0.393 174.013 174.600 -0.325 0.000 1.123 126 S CA -0.126 57.979 58.200 -0.158 0.000 0.907 126 S CB 2.229 65.373 63.200 -0.092 0.000 1.081 126 S HN 1.278 nan 8.310 nan 0.000 0.476 127 G N 0.672 108.968 108.800 -0.840 0.000 2.606 127 G HA2 0.760 4.721 3.960 0.003 0.000 0.300 127 G HA3 0.760 4.721 3.960 0.003 0.000 0.300 127 G C -1.561 172.951 174.900 -0.646 0.000 1.360 127 G CA -0.649 43.983 45.100 -0.781 0.000 0.783 127 G HN 1.482 nan 8.290 nan 0.000 0.484 128 F N -2.071 117.724 119.950 -0.259 0.000 2.662 128 F HA 0.902 5.431 4.527 0.003 0.000 0.312 128 F C -0.492 175.431 175.800 0.206 0.000 1.113 128 F CA -1.347 56.660 58.000 0.011 0.000 0.951 128 F CB 1.917 40.907 39.000 -0.017 0.000 1.344 128 F HN 1.050 nan 8.300 nan 0.000 0.462 129 A N 1.692 124.736 122.820 0.374 0.000 2.457 129 A HA 0.565 4.887 4.320 0.003 0.000 0.283 129 A C -1.440 176.389 177.584 0.408 0.000 1.166 129 A CA -0.404 51.828 52.037 0.325 0.000 0.740 129 A CB 0.940 20.171 19.000 0.384 0.000 1.181 129 A HN 0.853 nan 8.150 nan 0.000 0.446 130 E N 2.325 122.757 120.200 0.386 0.000 2.145 130 E HA 0.702 5.054 4.350 0.003 0.000 0.270 130 E C -1.325 175.433 176.600 0.263 0.000 0.906 130 E CA -0.486 56.052 56.400 0.231 0.000 0.761 130 E CB 0.939 30.807 29.700 0.281 0.000 1.116 130 E HN 0.625 nan 8.360 nan 0.000 0.408 131 F N 0.580 120.609 119.950 0.132 0.000 2.668 131 F HA 0.517 5.045 4.527 0.003 0.000 0.309 131 F C -0.771 175.081 175.800 0.086 0.000 1.117 131 F CA -1.153 56.913 58.000 0.110 0.000 0.951 131 F CB 0.980 40.059 39.000 0.132 0.000 1.323 131 F HN 0.163 nan 8.300 nan 0.000 0.451 132 E N 1.686 122.059 120.200 0.288 0.000 2.231 132 E HA 0.617 4.969 4.350 0.003 0.000 0.277 132 E C -0.872 175.947 176.600 0.364 0.000 0.999 132 E CA -1.143 55.375 56.400 0.197 0.000 0.827 132 E CB 2.569 32.324 29.700 0.092 0.000 1.101 132 E HN 0.655 nan 8.360 nan 0.000 0.393 133 V N -0.306 119.727 119.914 0.199 0.000 3.074 133 V HA 0.483 4.605 4.120 0.003 0.000 0.314 133 V C -0.809 175.316 176.094 0.053 0.000 1.117 133 V CA -1.035 61.283 62.300 0.030 0.000 1.014 133 V CB 1.876 33.508 31.823 -0.319 0.000 1.057 133 V HN 0.688 nan 8.190 nan 0.000 0.438 134 Q N 0.709 120.403 119.800 -0.176 0.000 2.316 134 Q HA 0.677 5.019 4.340 0.003 0.000 0.264 134 Q C -0.209 175.703 176.000 -0.147 0.000 0.987 134 Q CA -0.358 55.385 55.803 -0.100 0.000 0.852 134 Q CB 1.800 30.421 28.738 -0.194 0.000 1.287 134 Q HN 1.260 nan 8.270 nan 0.000 0.448 135 G N 3.548 112.301 108.800 -0.078 0.000 2.343 135 G HA2 0.524 4.486 3.960 0.003 0.000 0.319 135 G HA3 0.524 4.486 3.960 0.003 0.000 0.319 135 G C -0.838 174.032 174.900 -0.050 0.000 1.126 135 G CA -0.450 44.603 45.100 -0.079 0.000 0.889 135 G HN 0.435 nan 8.290 nan 0.000 0.457 136 R N 1.537 122.007 120.500 -0.050 0.000 2.621 136 R HA 0.307 4.649 4.340 0.003 0.000 0.292 136 R C -1.142 175.143 176.300 -0.025 0.000 0.969 136 R CA -0.956 55.124 56.100 -0.033 0.000 0.887 136 R CB 2.150 32.429 30.300 -0.035 0.000 1.180 136 R HN 0.566 nan 8.270 nan 0.000 0.450 137 N N 3.941 122.631 118.700 -0.017 0.000 2.589 137 N HA 0.146 4.888 4.740 0.003 0.000 0.232 137 N C 0.912 176.416 175.510 -0.010 0.000 1.015 137 N CA -0.052 52.989 53.050 -0.014 0.000 0.931 137 N CB 0.797 39.279 38.487 -0.008 0.000 1.150 137 N HN 0.537 nan 8.380 nan 0.000 0.512 138 L N 1.510 122.727 121.223 -0.010 0.000 2.072 138 L HA -0.084 4.258 4.340 0.003 0.000 0.205 138 L C 2.172 179.038 176.870 -0.007 0.000 1.079 138 L CA 1.256 56.091 54.840 -0.009 0.000 0.752 138 L CB -0.427 41.628 42.059 -0.006 0.000 0.906 138 L HN 0.522 nan 8.230 nan 0.000 0.436 139 T N -4.079 110.472 114.554 -0.005 0.000 3.088 139 T HA -0.034 4.318 4.350 0.003 0.000 0.259 139 T C 0.583 175.281 174.700 -0.002 0.000 1.122 139 T CA -0.195 61.902 62.100 -0.004 0.000 1.095 139 T CB -0.024 68.842 68.868 -0.002 0.000 0.930 139 T HN 0.274 nan 8.240 nan 0.000 0.508 140 Q N 1.118 120.917 119.800 -0.002 0.000 2.448 140 Q HA -0.129 4.213 4.340 0.003 0.000 0.357 140 Q C -0.276 175.727 176.000 0.005 0.000 1.443 140 Q CA 0.959 56.763 55.803 0.002 0.000 0.996 140 Q CB -2.285 26.453 28.738 0.000 0.000 1.180 140 Q HN 0.679 nan 8.270 nan 0.000 0.338 141 T N -0.471 114.088 114.554 0.007 0.000 2.901 141 T HA 0.627 4.978 4.350 0.003 0.000 0.293 141 T C 0.127 174.837 174.700 0.015 0.000 1.084 141 T CA -0.474 61.631 62.100 0.008 0.000 1.008 141 T CB 0.991 69.861 68.868 0.003 0.000 1.170 141 T HN 0.403 nan 8.240 nan 0.000 0.509 142 N N 0.411 119.121 118.700 0.017 0.000 2.365 142 N HA 0.187 4.929 4.740 0.003 0.000 0.257 142 N C -0.142 175.378 175.510 0.018 0.000 1.287 142 N CA -0.259 52.807 53.050 0.026 0.000 0.882 142 N CB 0.828 39.334 38.487 0.032 0.000 1.250 142 N HN 0.449 nan 8.380 nan 0.000 0.507 143 T N -0.867 113.692 114.554 0.009 0.000 3.330 143 T HA 0.132 4.483 4.350 0.003 0.000 0.249 143 T C 1.086 175.787 174.700 0.002 0.000 0.980 143 T CA 0.059 62.162 62.100 0.006 0.000 0.920 143 T CB -0.030 68.840 68.868 0.003 0.000 1.065 143 T HN 0.253 nan 8.240 nan 0.000 0.588 144 S N 1.848 117.549 115.700 0.001 0.000 3.140 144 S HA -0.339 4.133 4.470 0.003 0.000 0.283 144 S C 1.341 175.933 174.600 -0.014 0.000 1.462 144 S CA 2.189 60.386 58.200 -0.005 0.000 3.164 144 S CB -1.498 61.703 63.200 0.002 0.000 1.477 144 S HN 0.625 nan 8.310 nan 0.000 0.493 145 D N 1.314 121.710 120.400 -0.008 0.000 2.224 145 D HA 0.020 4.662 4.640 0.003 0.000 0.205 145 D C 1.499 177.793 176.300 -0.009 0.000 0.965 145 D CA 1.291 55.286 54.000 -0.007 0.000 0.852 145 D CB -0.583 40.216 40.800 -0.002 0.000 0.947 145 D HN 0.606 nan 8.370 nan 0.000 0.494 146 D N 0.754 121.149 120.400 -0.009 0.000 2.234 146 D HA -0.092 4.550 4.640 0.003 0.000 0.205 146 D C 1.806 178.095 176.300 -0.018 0.000 0.962 146 D CA 0.687 54.682 54.000 -0.009 0.000 0.855 146 D CB -0.040 40.757 40.800 -0.005 0.000 0.951 146 D HN 0.438 nan 8.370 nan 0.000 0.500 147 K N 0.178 120.559 120.400 -0.031 0.000 2.444 147 K HA 0.134 4.456 4.320 0.003 0.000 0.193 147 K C 0.269 176.826 176.600 -0.071 0.000 1.024 147 K CA 0.069 56.322 56.287 -0.056 0.000 1.077 147 K CB 0.511 32.963 32.500 -0.080 0.000 0.833 147 K HN -0.170 nan 8.250 nan 0.000 0.517 148 V N 2.095 121.981 119.914 -0.047 0.000 2.383 148 V HA 0.419 4.541 4.120 0.003 0.000 0.275 148 V C -0.128 175.956 176.094 -0.017 0.000 1.036 148 V CA -0.830 61.446 62.300 -0.040 0.000 0.889 148 V CB 1.022 32.828 31.823 -0.027 0.000 0.985 148 V HN 0.372 nan 8.190 nan 0.000 0.459 149 A N 3.793 126.605 122.820 -0.014 0.000 2.271 149 A HA 0.694 5.016 4.320 0.003 0.000 0.317 149 A C 0.208 177.813 177.584 0.036 0.000 1.245 149 A CA -0.426 51.620 52.037 0.015 0.000 0.857 149 A CB 0.612 19.616 19.000 0.006 0.000 1.175 149 A HN 0.727 nan 8.150 nan 0.000 0.512 150 T N 3.911 118.500 114.554 0.059 0.000 2.738 150 T HA 0.432 4.783 4.350 0.003 0.000 0.298 150 T C -0.010 174.761 174.700 0.120 0.000 0.962 150 T CA 0.217 62.359 62.100 0.070 0.000 0.972 150 T CB -0.148 68.751 68.868 0.053 0.000 0.928 150 T HN 0.453 nan 8.240 nan 0.000 0.474 151 I N 4.254 124.907 120.570 0.137 0.000 2.342 151 I HA 0.335 4.507 4.170 0.003 0.000 0.291 151 I C 0.860 177.072 176.117 0.159 0.000 1.010 151 I CA -0.508 60.922 61.300 0.216 0.000 1.308 151 I CB 1.078 39.231 38.000 0.256 0.000 1.400 151 I HN 0.605 nan 8.210 nan 0.000 0.488 152 T N 1.444 116.086 114.554 0.147 0.000 2.887 152 T HA 0.564 4.916 4.350 0.003 0.000 0.288 152 T C -0.380 174.375 174.700 0.091 0.000 1.021 152 T CA -0.852 61.305 62.100 0.095 0.000 1.000 152 T CB 1.870 70.772 68.868 0.057 0.000 1.034 152 T HN 0.437 nan 8.240 nan 0.000 0.467 153 S N 1.483 117.234 115.700 0.085 0.000 2.571 153 S HA 0.603 5.075 4.470 0.003 0.000 0.238 153 S C 0.764 175.404 174.600 0.067 0.000 1.153 153 S CA 0.498 58.747 58.200 0.082 0.000 1.141 153 S CB -0.314 62.963 63.200 0.128 0.000 1.133 153 S HN 1.967 nan 8.310 nan 0.000 0.464 154 G N 5.119 113.945 108.800 0.043 0.000 2.559 154 G HA2 -0.330 3.632 3.960 0.003 0.000 0.282 154 G HA3 -0.330 3.632 3.960 0.003 0.000 0.282 154 G C 0.562 175.483 174.900 0.035 0.000 1.177 154 G CA 0.617 45.739 45.100 0.037 0.000 0.960 154 G HN 0.674 nan 8.290 nan 0.000 0.540 155 N N 1.099 119.823 118.700 0.039 0.000 2.353 155 N HA 0.152 4.894 4.740 0.003 0.000 0.185 155 N C 0.106 175.639 175.510 0.039 0.000 1.098 155 N CA 0.126 53.197 53.050 0.034 0.000 0.872 155 N CB 0.172 38.677 38.487 0.031 0.000 0.970 155 N HN 0.179 nan 8.380 nan 0.000 0.467 156 K N 1.259 121.689 120.400 0.050 0.000 2.156 156 K HA 0.333 4.654 4.320 0.003 0.000 0.271 156 K C -0.269 176.365 176.600 0.057 0.000 0.995 156 K CA -0.243 56.076 56.287 0.053 0.000 0.890 156 K CB 1.723 34.262 32.500 0.065 0.000 1.073 156 K HN -0.001 nan 8.250 nan 0.000 0.454 157 S N -0.196 115.534 115.700 0.050 0.000 2.546 157 S HA 0.593 5.065 4.470 0.003 0.000 0.274 157 S C -0.639 173.988 174.600 0.045 0.000 1.121 157 S CA -0.745 57.487 58.200 0.053 0.000 0.887 157 S CB 2.170 65.397 63.200 0.044 0.000 1.094 157 S HN 0.529 nan 8.310 nan 0.000 0.474 158 T N 0.996 115.581 114.554 0.050 0.000 2.900 158 T HA 0.553 4.905 4.350 0.003 0.000 0.303 158 T C -1.583 173.137 174.700 0.033 0.000 1.142 158 T CA -0.674 61.447 62.100 0.035 0.000 1.007 158 T CB 1.111 69.997 68.868 0.030 0.000 1.156 158 T HN 0.798 nan 8.240 nan 0.000 0.490 159 N N 1.228 119.938 118.700 0.017 0.000 2.405 159 N HA 0.678 5.420 4.740 0.003 0.000 0.299 159 N C -1.348 174.158 175.510 -0.007 0.000 1.075 159 N CA -0.827 52.228 53.050 0.008 0.000 0.884 159 N CB 2.061 40.549 38.487 0.002 0.000 1.194 159 N HN 0.333 nan 8.380 nan 0.000 0.491 160 V N 1.285 121.189 119.914 -0.017 0.000 2.483 160 V HA 0.352 4.474 4.120 0.003 0.000 0.297 160 V C -0.279 175.776 176.094 -0.064 0.000 1.027 160 V CA -0.757 61.520 62.300 -0.038 0.000 0.855 160 V CB 1.622 33.421 31.823 -0.041 0.000 0.995 160 V HN 0.660 nan 8.190 nan 0.000 0.424 161 T N 4.443 118.941 114.554 -0.095 0.000 2.728 161 T HA 0.458 4.810 4.350 0.003 0.000 0.296 161 T C -0.121 174.426 174.700 -0.254 0.000 0.940 161 T CA -0.253 61.737 62.100 -0.183 0.000 1.013 161 T CB 1.092 69.829 68.868 -0.219 0.000 0.912 161 T HN 0.387 nan 8.240 nan 0.000 0.484 162 V N 5.803 125.576 119.914 -0.234 0.000 2.313 162 V HA 0.235 4.357 4.120 0.003 0.000 0.278 162 V C 0.324 176.301 176.094 -0.195 0.000 1.017 162 V CA -1.020 61.177 62.300 -0.172 0.000 0.823 162 V CB 0.199 31.974 31.823 -0.081 0.000 1.010 162 V HN 0.847 nan 8.190 nan 0.000 0.443 163 H N 3.751 122.816 119.070 -0.008 0.000 2.707 163 H HA 0.225 4.783 4.556 0.003 0.000 0.359 163 H C 0.413 175.736 175.328 -0.009 0.000 1.113 163 H CA -0.309 55.735 56.048 -0.007 0.000 1.422 163 H CB 1.214 30.971 29.762 -0.007 0.000 1.443 163 H HN 0.681 nan 8.280 nan 0.000 0.591 164 K N 0.846 121.314 120.400 0.112 0.000 2.180 164 K HA 0.212 4.533 4.320 0.003 0.000 0.251 164 K C 0.504 177.131 176.600 0.046 0.000 1.014 164 K CA -0.544 55.775 56.287 0.054 0.000 0.913 164 K CB 0.836 33.358 32.500 0.036 0.000 1.008 164 K HN 0.375 nan 8.250 nan 0.000 0.490 171 S N 2.027 117.720 115.700 -0.012 0.000 2.617 171 S HA 0.551 5.022 4.470 0.003 0.000 0.269 171 S C 0.726 175.344 174.600 0.030 0.000 1.292 171 S CA -0.303 57.880 58.200 -0.029 0.000 1.010 171 S CB 1.019 64.224 63.200 0.007 0.000 0.944 171 S HN 1.046 nan 8.310 nan 0.000 0.536 172 V N 0.797 120.737 119.914 0.043 0.000 3.385 172 V HA 0.378 4.500 4.120 0.003 0.000 0.301 172 V C 1.124 177.312 176.094 0.157 0.000 1.082 172 V CA -0.331 62.049 62.300 0.133 0.000 1.085 172 V CB -0.301 31.623 31.823 0.170 0.000 1.152 172 V HN 0.843 nan 8.190 nan 0.000 0.465 173 F N 0.811 120.776 119.950 0.026 0.000 2.026 173 F HA 0.009 4.538 4.527 0.003 0.000 0.296 173 F C 0.825 176.549 175.800 -0.127 0.000 1.133 173 F CA 1.896 59.833 58.000 -0.105 0.000 1.188 173 F CB -0.021 38.797 39.000 -0.304 0.000 0.968 173 F HN 0.612 nan 8.300 nan 0.000 0.476 174 Y N 0.874 121.095 120.300 -0.132 0.000 2.373 174 Y HA 0.419 4.971 4.550 0.003 0.000 0.336 174 Y C -1.417 174.254 175.900 -0.382 0.000 0.979 174 Y CA -1.792 56.108 58.100 -0.333 0.000 1.080 174 Y CB 0.800 39.039 38.460 -0.369 0.000 1.190 174 Y HN 0.179 nan 8.280 nan 0.000 0.446 175 Y N 3.207 122.951 120.300 -0.926 0.000 2.562 175 Y HA 0.693 5.245 4.550 0.003 0.000 0.345 175 Y C -1.833 173.668 175.900 -0.666 0.000 1.045 175 Y CA -1.602 56.074 58.100 -0.707 0.000 1.028 175 Y CB 1.651 39.973 38.460 -0.230 0.000 1.297 175 Y HN 0.591 nan 8.280 nan 0.000 0.463 176 K N 1.918 122.133 120.400 -0.308 0.000 2.292 176 K HA 0.669 4.991 4.320 0.003 0.000 0.257 176 K C -1.330 175.278 176.600 0.014 0.000 0.940 176 K CA -0.494 55.685 56.287 -0.179 0.000 0.811 176 K CB 2.030 34.523 32.500 -0.011 0.000 1.120 176 K HN 0.992 nan 8.250 nan 0.000 0.428 177 T N 1.154 115.657 114.554 -0.084 0.000 2.841 177 T HA 0.837 5.189 4.350 0.003 0.000 0.296 177 T C -1.239 173.355 174.700 -0.177 0.000 1.166 177 T CA -0.505 61.334 62.100 -0.435 0.000 1.007 177 T CB 1.680 70.440 68.868 -0.180 0.000 1.253 177 T HN 0.770 nan 8.240 nan 0.000 0.511 178 G N 1.106 109.659 108.800 -0.412 0.000 2.601 178 G HA2 0.605 4.566 3.960 0.003 0.000 0.291 178 G HA3 0.605 4.566 3.960 0.003 0.000 0.291 178 G C -2.151 172.675 174.900 -0.124 0.000 1.456 178 G CA -0.388 44.598 45.100 -0.189 0.000 0.804 178 G HN 1.010 nan 8.290 nan 0.000 0.499 179 D N -1.625 118.674 120.400 -0.169 0.000 2.643 179 D HA 0.605 5.247 4.640 0.003 0.000 0.283 179 D C -0.680 175.551 176.300 -0.116 0.000 1.242 179 D CA -0.785 53.176 54.000 -0.064 0.000 0.863 179 D CB 1.601 42.429 40.800 0.046 0.000 1.382 179 D HN 0.547 nan 8.370 nan 0.000 0.444 180 M N 1.234 120.828 119.600 -0.009 0.000 2.227 180 M HA 0.394 4.876 4.480 0.003 0.000 0.335 180 M C -1.522 174.884 176.300 0.175 0.000 1.053 180 M CA -1.129 54.186 55.300 0.024 0.000 0.973 180 M CB 1.292 33.890 32.600 -0.005 0.000 1.623 180 M HN 0.430 nan 8.290 nan 0.000 0.434 181 L N 7.842 129.133 121.223 0.113 0.000 2.416 181 L HA 0.269 4.611 4.340 0.003 0.000 0.272 181 L C -1.767 175.185 176.870 0.136 0.000 1.161 181 L CA -1.330 53.570 54.840 0.101 0.000 0.845 181 L CB 0.548 42.634 42.059 0.045 0.000 1.119 181 L HN 0.546 nan 8.230 nan 0.000 0.464 182 P HA -0.151 nan 4.420 nan 0.000 0.220 182 P C 0.923 178.213 177.300 -0.017 0.000 1.148 182 P CA 0.964 63.958 63.100 -0.178 0.000 0.803 182 P CB 0.193 31.654 31.700 -0.397 0.000 0.782 183 E N -0.568 119.633 120.200 0.002 0.000 2.299 183 E HA -0.056 4.296 4.350 0.003 0.000 0.193 183 E C 0.001 176.630 176.600 0.048 0.000 0.998 183 E CA 0.845 57.258 56.400 0.022 0.000 0.851 183 E CB -0.392 29.314 29.700 0.010 0.000 0.795 183 E HN 0.147 nan 8.360 nan 0.000 0.492 184 D N 0.055 120.495 120.400 0.068 0.000 2.402 184 D HA 0.122 4.764 4.640 0.003 0.000 0.252 184 D C -0.266 176.096 176.300 0.103 0.000 1.294 184 D CA -0.259 53.794 54.000 0.089 0.000 0.948 184 D CB 1.652 42.506 40.800 0.090 0.000 1.202 184 D HN -0.161 nan 8.370 nan 0.000 0.561 185 T N 0.872 115.482 114.554 0.093 0.000 3.081 185 T HA -0.046 4.305 4.350 0.003 0.000 0.255 185 T C 1.676 176.373 174.700 -0.004 0.000 1.113 185 T CA 1.615 63.756 62.100 0.069 0.000 1.082 185 T CB 0.113 69.033 68.868 0.086 0.000 0.939 185 T HN 0.503 nan 8.240 nan 0.000 0.506 186 T N -1.384 113.163 114.554 -0.011 0.000 3.055 186 T HA 0.096 4.448 4.350 0.003 0.000 0.265 186 T C 0.463 174.958 174.700 -0.342 0.000 1.111 186 T CA 0.429 62.441 62.100 -0.146 0.000 1.118 186 T CB -0.274 68.509 68.868 -0.142 0.000 0.909 186 T HN 0.460 nan 8.240 nan 0.000 0.501 187 H N -0.450 118.561 119.070 -0.099 0.000 2.569 187 H HA 0.679 5.237 4.556 0.003 0.000 0.357 187 H C -1.110 174.093 175.328 -0.208 0.000 1.153 187 H CA -0.795 55.175 56.048 -0.130 0.000 1.193 187 H CB 2.062 31.777 29.762 -0.078 0.000 1.602 187 H HN -0.022 nan 8.280 nan 0.000 0.523 188 V N 3.395 123.214 119.914 -0.158 0.000 2.378 188 V HA 0.356 4.478 4.120 0.003 0.000 0.288 188 V C 0.122 175.899 176.094 -0.528 0.000 1.016 188 V CA -0.892 61.180 62.300 -0.380 0.000 0.840 188 V CB 1.084 32.613 31.823 -0.491 0.000 0.994 188 V HN 0.690 nan 8.190 nan 0.000 0.431 189 R N 3.297 123.470 120.500 -0.545 0.000 2.539 189 R HA 0.451 4.793 4.340 0.003 0.000 0.275 189 R C -1.311 174.412 176.300 -0.961 0.000 1.077 189 R CA 0.013 55.764 56.100 -0.582 0.000 1.097 189 R CB 0.905 31.013 30.300 -0.321 0.000 1.018 189 R HN 0.652 nan 8.270 nan 0.000 0.483 190 W N 1.669 122.546 121.300 -0.705 0.000 3.022 190 W HA 0.405 5.067 4.660 0.003 0.000 0.335 190 W C -1.147 174.807 176.519 -0.942 0.000 1.133 190 W CA -0.523 56.378 57.345 -0.741 0.000 1.219 190 W CB 1.285 30.108 29.460 -1.061 0.000 1.409 190 W HN 0.333 nan 8.180 nan 0.000 0.507 191 F N 3.115 123.030 119.950 -0.059 0.000 2.536 191 F HA 0.464 4.992 4.527 0.003 0.000 0.322 191 F C -0.537 175.208 175.800 -0.092 0.000 1.144 191 F CA -0.845 57.099 58.000 -0.093 0.000 0.924 191 F CB 1.160 40.081 39.000 -0.133 0.000 1.181 191 F HN -0.122 nan 8.300 nan 0.000 0.438 192 L N 4.860 126.161 121.223 0.129 0.000 2.321 192 L HA 0.363 4.705 4.340 0.003 0.000 0.272 192 L C -0.450 176.463 176.870 0.072 0.000 1.050 192 L CA -0.315 54.608 54.840 0.138 0.000 0.893 192 L CB 0.192 42.407 42.059 0.261 0.000 1.272 192 L HN 0.414 nan 8.230 nan 0.000 0.435 193 N N 5.392 123.977 118.700 -0.192 0.000 2.469 193 N HA 0.371 5.113 4.740 0.003 0.000 0.239 193 N C -0.488 174.956 175.510 -0.110 0.000 1.053 193 N CA -0.071 52.827 53.050 -0.252 0.000 0.937 193 N CB 1.167 39.270 38.487 -0.641 0.000 1.163 193 N HN 0.398 nan 8.380 nan 0.000 0.509 194 I N 1.272 121.855 120.570 0.021 0.000 2.392 194 I HA 0.162 4.334 4.170 0.003 0.000 0.295 194 I C 0.714 176.639 176.117 -0.321 0.000 0.985 194 I CA -0.837 60.427 61.300 -0.060 0.000 1.221 194 I CB 0.894 38.900 38.000 0.009 0.000 1.366 194 I HN 0.333 nan 8.210 nan 0.000 0.467 195 N N 4.330 122.436 118.700 -0.991 0.000 2.671 195 N HA -0.207 4.535 4.740 0.003 0.000 0.261 195 N C 0.563 175.813 175.510 -0.433 0.000 1.053 195 N CA 0.352 52.743 53.050 -1.099 0.000 0.732 195 N CB -0.611 37.487 38.487 -0.648 0.000 0.887 195 N HN 0.671 nan 8.380 nan 0.000 0.546 196 N N 0.394 118.902 118.700 -0.319 0.000 2.309 196 N HA -0.106 4.636 4.740 0.003 0.000 0.182 196 N C 0.508 175.983 175.510 -0.060 0.000 1.018 196 N CA 0.890 53.870 53.050 -0.116 0.000 0.876 196 N CB 0.125 38.608 38.487 -0.007 0.000 0.972 196 N HN 0.534 nan 8.380 nan 0.000 0.434 197 E N 0.703 120.873 120.200 -0.050 0.000 2.463 197 E HA 0.081 4.433 4.350 0.003 0.000 0.193 197 E C -0.195 176.425 176.600 0.034 0.000 1.041 197 E CA -0.087 56.322 56.400 0.015 0.000 0.879 197 E CB 0.237 29.971 29.700 0.055 0.000 0.997 197 E HN 0.257 nan 8.360 nan 0.000 0.478 198 K N 1.088 121.486 120.400 -0.003 0.000 3.150 198 K HA -0.142 4.180 4.320 0.003 0.000 0.267 198 K C -0.086 176.571 176.600 0.094 0.000 1.028 198 K CA 0.623 56.934 56.287 0.041 0.000 0.753 198 K CB -2.004 30.542 32.500 0.077 0.000 1.288 198 K HN 0.240 nan 8.250 nan 0.000 0.473 199 S N -0.448 115.305 115.700 0.089 0.000 2.632 199 S HA 0.315 4.787 4.470 0.003 0.000 0.271 199 S C -0.064 174.553 174.600 0.028 0.000 1.260 199 S CA -1.025 57.249 58.200 0.123 0.000 1.010 199 S CB 0.950 64.269 63.200 0.199 0.000 0.965 199 S HN 0.272 nan 8.310 nan 0.000 0.534 200 Y N 1.509 121.710 120.300 -0.165 0.000 2.511 200 Y HA 0.431 4.983 4.550 0.003 0.000 0.332 200 Y C -0.143 175.732 175.900 -0.042 0.000 1.177 200 Y CA 0.016 57.933 58.100 -0.304 0.000 1.422 200 Y CB 0.503 38.804 38.460 -0.265 0.000 1.271 200 Y HN 0.633 nan 8.280 nan 0.000 0.550 201 V N 6.455 125.974 119.914 -0.659 0.000 2.555 201 V HA 0.243 4.365 4.120 0.003 0.000 0.302 201 V C 0.368 176.138 176.094 -0.541 0.000 1.038 201 V CA 0.339 62.427 62.300 -0.353 0.000 0.887 201 V CB 1.890 33.653 31.823 -0.100 0.000 0.991 201 V HN 1.005 nan 8.190 nan 0.000 0.434 202 S N 4.772 120.381 115.700 -0.152 0.000 2.501 202 S HA 0.172 4.643 4.470 0.003 0.000 0.220 202 S C 0.463 175.041 174.600 -0.038 0.000 0.997 202 S CA 0.268 58.446 58.200 -0.036 0.000 0.919 202 S CB -0.116 63.201 63.200 0.194 0.000 0.778 202 S HN 0.839 nan 8.310 nan 0.000 0.523 203 K N -0.018 120.359 120.400 -0.039 0.000 2.439 203 K HA 0.571 4.893 4.320 0.003 0.000 0.260 203 K C -2.036 174.557 176.600 -0.013 0.000 1.032 203 K CA -1.028 55.251 56.287 -0.014 0.000 0.882 203 K CB 0.429 32.939 32.500 0.017 0.000 1.420 203 K HN -0.235 nan 8.250 nan 0.000 0.455 204 D N 1.206 121.605 120.400 -0.002 0.000 2.390 204 D HA 0.204 4.846 4.640 0.003 0.000 0.249 204 D C -0.201 176.122 176.300 0.038 0.000 1.144 204 D CA -0.036 53.965 54.000 0.001 0.000 0.880 204 D CB 0.482 41.273 40.800 -0.014 0.000 1.182 204 D HN 0.362 nan 8.370 nan 0.000 0.451 205 I N 1.905 122.500 120.570 0.040 0.000 2.396 205 I HA 0.100 4.272 4.170 0.003 0.000 0.289 205 I C 0.395 176.541 176.117 0.048 0.000 1.056 205 I CA 0.173 61.526 61.300 0.089 0.000 1.365 205 I CB 0.438 38.491 38.000 0.088 0.000 1.407 205 I HN 0.064 nan 8.210 nan 0.000 0.509 206 T N 7.054 121.689 114.554 0.135 0.000 2.809 206 T HA 0.550 4.902 4.350 0.003 0.000 0.284 206 T C -0.277 174.557 174.700 0.224 0.000 0.992 206 T CA -0.420 61.753 62.100 0.121 0.000 0.957 206 T CB 1.209 70.108 68.868 0.052 0.000 0.942 206 T HN 0.183 nan 8.240 nan 0.000 0.439 207 I N 3.272 123.889 120.570 0.078 0.000 2.418 207 I HA 0.402 4.573 4.170 0.003 0.000 0.287 207 I C 0.071 176.251 176.117 0.107 0.000 1.008 207 I CA -0.887 60.440 61.300 0.045 0.000 1.104 207 I CB 1.688 39.590 38.000 -0.164 0.000 1.264 207 I HN 0.504 nan 8.210 nan 0.000 0.438 208 K N 4.639 125.172 120.400 0.222 0.000 2.414 208 K HA 0.270 4.592 4.320 0.003 0.000 0.251 208 K C -0.591 176.089 176.600 0.134 0.000 1.037 208 K CA -0.532 55.862 56.287 0.177 0.000 0.980 208 K CB 1.554 34.222 32.500 0.279 0.000 1.280 208 K HN 0.489 nan 8.250 nan 0.000 0.451 209 D N 2.675 123.116 120.400 0.067 0.000 2.177 209 D HA 0.151 4.793 4.640 0.003 0.000 0.247 209 D C -0.891 175.408 176.300 -0.002 0.000 1.063 209 D CA -0.261 53.768 54.000 0.048 0.000 0.867 209 D CB 1.236 42.058 40.800 0.036 0.000 1.168 209 D HN 0.313 nan 8.370 nan 0.000 0.445 210 Q N 2.370 122.165 119.800 -0.010 0.000 2.292 210 Q HA 0.444 4.786 4.340 0.003 0.000 0.270 210 Q C -0.655 175.303 176.000 -0.070 0.000 1.024 210 Q CA -0.355 55.429 55.803 -0.032 0.000 0.768 210 Q CB 2.351 31.086 28.738 -0.005 0.000 1.250 210 Q HN 0.406 nan 8.270 nan 0.000 0.447 211 I N 2.610 123.132 120.570 -0.081 0.000 2.325 211 I HA 0.180 4.352 4.170 0.003 0.000 0.291 211 I C 0.382 176.483 176.117 -0.027 0.000 1.019 211 I CA -0.833 60.410 61.300 -0.094 0.000 1.302 211 I CB 0.711 38.670 38.000 -0.068 0.000 1.401 211 I HN 0.372 nan 8.210 nan 0.000 0.485 212 Q N 3.917 123.711 119.800 -0.010 0.000 2.414 212 Q HA 0.316 4.657 4.340 0.003 0.000 0.206 212 Q C 0.522 176.567 176.000 0.075 0.000 1.058 212 Q CA -0.315 55.506 55.803 0.030 0.000 1.025 212 Q CB 0.540 29.296 28.738 0.030 0.000 1.196 212 Q HN 0.799 nan 8.270 nan 0.000 0.586 213 G N -1.463 107.377 108.800 0.066 0.000 2.636 213 G HA2 0.361 4.323 3.960 0.003 0.000 0.246 213 G HA3 0.361 4.323 3.960 0.003 0.000 0.246 213 G C 0.636 175.616 174.900 0.134 0.000 1.216 213 G CA 0.244 45.392 45.100 0.080 0.000 0.854 213 G HN 0.792 nan 8.290 nan 0.000 0.572 214 G N -0.950 107.938 108.800 0.147 0.000 2.175 214 G HA2 -0.141 3.821 3.960 0.003 0.000 0.244 214 G HA3 -0.141 3.821 3.960 0.003 0.000 0.244 214 G C 0.195 175.297 174.900 0.336 0.000 0.982 214 G CA 0.812 46.051 45.100 0.232 0.000 0.641 214 G HN 1.464 nan 8.290 nan 0.000 0.527 215 Q N -1.266 118.675 119.800 0.235 0.000 2.391 215 Q HA 0.726 5.067 4.340 0.003 0.000 0.279 215 Q C -1.423 174.646 176.000 0.115 0.000 1.028 215 Q CA -1.190 54.713 55.803 0.166 0.000 0.836 215 Q CB 1.756 30.617 28.738 0.205 0.000 1.414 215 Q HN 0.196 nan 8.270 nan 0.000 0.397 216 Q N 1.700 121.549 119.800 0.082 0.000 2.330 216 Q HA 0.451 4.793 4.340 0.003 0.000 0.269 216 Q C -1.807 174.247 176.000 0.091 0.000 1.022 216 Q CA -0.776 55.069 55.803 0.070 0.000 0.796 216 Q CB 1.912 30.677 28.738 0.045 0.000 1.271 216 Q HN 0.753 nan 8.270 nan 0.000 0.450 217 L N 3.350 124.622 121.223 0.080 0.000 2.455 217 L HA 0.329 4.671 4.340 0.003 0.000 0.272 217 L C -0.689 176.228 176.870 0.077 0.000 1.174 217 L CA 0.684 55.578 54.840 0.091 0.000 0.869 217 L CB 0.627 42.682 42.059 -0.007 0.000 1.130 217 L HN 0.631 nan 8.230 nan 0.000 0.474 218 D N 4.007 124.479 120.400 0.120 0.000 2.359 218 D HA 0.075 4.717 4.640 0.003 0.000 0.230 218 D C 0.756 177.088 176.300 0.053 0.000 1.118 218 D CA -0.276 53.779 54.000 0.091 0.000 0.844 218 D CB 1.166 42.042 40.800 0.126 0.000 1.059 218 D HN 0.666 nan 8.370 nan 0.000 0.493 219 L N 3.946 125.179 121.223 0.017 0.000 2.141 219 L HA -0.119 4.223 4.340 0.003 0.000 0.209 219 L C 2.115 178.983 176.870 -0.004 0.000 1.094 219 L CA 1.710 56.543 54.840 -0.012 0.000 0.763 219 L CB -0.524 41.520 42.059 -0.024 0.000 0.908 219 L HN 0.460 nan 8.230 nan 0.000 0.437 220 S N -2.402 113.302 115.700 0.008 0.000 2.481 220 S HA -0.099 4.372 4.470 0.003 0.000 0.231 220 S C 1.456 176.059 174.600 0.006 0.000 0.996 220 S CA 0.881 59.084 58.200 0.005 0.000 0.942 220 S CB -1.182 62.022 63.200 0.007 0.000 0.768 220 S HN 0.613 nan 8.310 nan 0.000 0.520 221 T N -0.491 114.072 114.554 0.015 0.000 3.264 221 T HA 0.401 4.753 4.350 0.003 0.000 0.257 221 T C 1.059 175.783 174.700 0.040 0.000 0.976 221 T CA -0.564 61.544 62.100 0.013 0.000 0.908 221 T CB -0.036 68.826 68.868 -0.009 0.000 1.082 221 T HN 0.148 nan 8.240 nan 0.000 0.567 222 L N 2.262 123.503 121.223 0.030 0.000 1.932 222 L HA 0.124 4.465 4.340 0.003 0.000 0.213 222 L C 0.766 177.648 176.870 0.019 0.000 1.108 222 L CA 2.180 57.042 54.840 0.036 0.000 0.778 222 L CB -1.264 40.781 42.059 -0.023 0.000 0.891 222 L HN 0.918 nan 8.230 nan 0.000 0.436 223 N N -0.325 118.355 118.700 -0.033 0.000 4.088 223 N HA -0.262 4.479 4.740 0.003 0.000 0.318 223 N C -1.290 174.186 175.510 -0.057 0.000 2.184 223 N CA 0.526 53.518 53.050 -0.097 0.000 3.032 223 N CB -1.205 37.215 38.487 -0.112 0.000 0.280 223 N HN 0.261 nan 8.380 nan 0.000 0.793 224 I N 0.989 121.511 120.570 -0.081 0.000 2.466 224 I HA 0.312 4.483 4.170 0.003 0.000 0.289 224 I C -0.092 176.148 176.117 0.206 0.000 1.026 224 I CA -0.585 60.748 61.300 0.055 0.000 1.078 224 I CB 1.708 39.669 38.000 -0.065 0.000 1.249 224 I HN 0.610 nan 8.210 nan 0.000 0.429 225 N N 5.222 124.113 118.700 0.318 0.000 2.444 225 N HA 0.578 5.320 4.740 0.003 0.000 0.262 225 N C -1.393 174.272 175.510 0.258 0.000 0.974 225 N CA -0.335 52.958 53.050 0.406 0.000 0.933 225 N CB 1.283 40.006 38.487 0.393 0.000 1.137 225 N HN 0.329 nan 8.380 nan 0.000 0.498 226 V N 2.485 122.550 119.914 0.251 0.000 2.417 226 V HA 0.584 4.706 4.120 0.003 0.000 0.291 226 V C 0.043 176.159 176.094 0.036 0.000 1.024 226 V CA -0.736 61.611 62.300 0.078 0.000 0.861 226 V CB 1.258 33.220 31.823 0.231 0.000 0.985 226 V HN 0.813 nan 8.190 nan 0.000 0.436 227 T N 1.015 115.530 114.554 -0.065 0.000 2.861 227 T HA 0.930 5.282 4.350 0.003 0.000 0.287 227 T C 0.178 174.859 174.700 -0.031 0.000 1.003 227 T CA 0.108 62.194 62.100 -0.023 0.000 0.977 227 T CB 2.001 70.858 68.868 -0.019 0.000 0.996 227 T HN 1.506 nan 8.240 nan 0.000 0.448 228 G N 1.838 110.651 108.800 0.021 0.000 2.181 228 G HA2 -0.001 3.960 3.960 0.003 0.000 0.098 228 G HA3 -0.001 3.960 3.960 0.003 0.000 0.098 228 G C 0.633 175.572 174.900 0.066 0.000 1.237 228 G CA 0.178 45.309 45.100 0.052 0.000 1.238 228 G HN 0.786 nan 8.290 nan 0.000 0.468 229 T N 1.111 115.731 114.554 0.111 0.000 2.896 229 T HA 0.129 4.481 4.350 0.003 0.000 0.263 229 T C 0.950 175.598 174.700 -0.087 0.000 1.050 229 T CA 1.527 63.635 62.100 0.012 0.000 1.140 229 T CB -0.236 68.656 68.868 0.040 0.000 0.877 229 T HN 0.484 nan 8.240 nan 0.000 0.457 230 H N 1.654 120.832 119.070 0.181 0.000 2.452 230 H HA 0.387 4.945 4.556 0.003 0.000 0.240 230 H C -0.289 175.164 175.328 0.208 0.000 1.498 230 H CA -0.370 55.821 56.048 0.239 0.000 1.142 230 H CB -0.007 30.041 29.762 0.478 0.000 1.599 230 H HN 0.136 nan 8.280 nan 0.000 0.527 231 S N 1.899 117.698 115.700 0.164 0.000 2.429 231 S HA 0.107 4.579 4.470 0.003 0.000 0.292 231 S C 0.396 175.048 174.600 0.087 0.000 1.183 231 S CA 0.039 58.305 58.200 0.110 0.000 1.088 231 S CB -0.125 63.104 63.200 0.049 0.000 1.018 231 S HN 0.609 nan 8.310 nan 0.000 0.511 232 N N 0.983 119.741 118.700 0.097 0.000 2.484 232 N HA 0.328 5.070 4.740 0.003 0.000 0.269 232 N C -1.904 173.536 175.510 -0.117 0.000 1.237 232 N CA -0.694 52.303 53.050 -0.088 0.000 0.838 232 N CB 1.492 39.813 38.487 -0.277 0.000 1.593 232 N HN 0.517 nan 8.380 nan 0.000 0.485 233 Y N 2.155 122.253 120.300 -0.336 0.000 2.334 233 Y HA 0.458 5.010 4.550 0.003 0.000 0.336 233 Y C -1.554 174.180 175.900 -0.276 0.000 0.960 233 Y CA -0.642 57.342 58.100 -0.192 0.000 1.164 233 Y CB 0.386 38.807 38.460 -0.065 0.000 1.155 233 Y HN 0.465 nan 8.280 nan 0.000 0.478 234 Y N 4.012 124.146 120.300 -0.276 0.000 2.369 234 Y HA 0.555 5.107 4.550 0.003 0.000 0.337 234 Y C 0.343 175.978 175.900 -0.441 0.000 0.961 234 Y CA -0.390 57.586 58.100 -0.206 0.000 1.186 234 Y CB 1.614 40.109 38.460 0.057 0.000 1.139 234 Y HN 0.560 nan 8.280 nan 0.000 0.494 235 S N 1.858 117.425 115.700 -0.222 0.000 2.627 235 S HA 0.884 5.356 4.470 0.003 0.000 0.283 235 S C -0.015 174.565 174.600 -0.033 0.000 1.127 235 S CA 0.210 58.297 58.200 -0.189 0.000 0.863 235 S CB 1.501 64.583 63.200 -0.198 0.000 1.121 235 S HN 1.339 nan 8.310 nan 0.000 0.479 236 G N 2.118 110.911 108.800 -0.013 0.000 2.512 236 G HA2 -0.169 3.793 3.960 0.003 0.000 0.210 236 G HA3 -0.169 3.793 3.960 0.003 0.000 0.210 236 G C 0.163 175.066 174.900 0.006 0.000 1.295 236 G CA 0.564 45.669 45.100 0.009 0.000 0.934 236 G HN 0.762 nan 8.290 nan 0.000 0.554 237 Q N 0.023 119.829 119.800 0.010 0.000 2.187 237 Q HA 0.142 4.484 4.340 0.003 0.000 0.199 237 Q C 2.602 178.606 176.000 0.008 0.000 0.957 237 Q CA 2.457 58.264 55.803 0.006 0.000 0.857 237 Q CB -0.213 28.529 28.738 0.007 0.000 0.929 237 Q HN 1.209 nan 8.270 nan 0.000 0.453 238 S N -1.344 114.367 115.700 0.018 0.000 2.634 238 S HA 0.352 4.824 4.470 0.003 0.000 0.221 238 S C 1.613 176.237 174.600 0.040 0.000 0.952 238 S CA 0.182 58.397 58.200 0.025 0.000 0.930 238 S CB 0.353 63.572 63.200 0.032 0.000 0.780 238 S HN 0.372 nan 8.310 nan 0.000 0.498 239 A N 2.525 125.364 122.820 0.032 0.000 1.908 239 A HA 0.019 4.341 4.320 0.003 0.000 0.218 239 A C 1.993 179.595 177.584 0.030 0.000 1.181 239 A CA 1.550 53.616 52.037 0.047 0.000 0.627 239 A CB -0.718 18.281 19.000 -0.002 0.000 0.818 239 A HN 0.628 nan 8.150 nan 0.000 0.445 240 I N -0.734 119.833 120.570 -0.005 0.000 2.333 240 I HA -0.155 4.017 4.170 0.003 0.000 0.246 240 I C 2.476 178.607 176.117 0.023 0.000 1.106 240 I CA 1.552 62.845 61.300 -0.012 0.000 1.411 240 I CB -0.666 37.310 38.000 -0.040 0.000 1.082 240 I HN 0.222 nan 8.210 nan 0.000 0.420 241 T N 0.043 114.602 114.554 0.008 0.000 2.746 241 T HA -0.150 4.202 4.350 0.003 0.000 0.267 241 T C 1.477 176.168 174.700 -0.014 0.000 1.039 241 T CA 1.421 63.520 62.100 -0.001 0.000 1.142 241 T CB -0.285 68.583 68.868 -0.000 0.000 0.866 241 T HN 0.287 nan 8.240 nan 0.000 0.444 242 D N 0.258 120.657 120.400 -0.001 0.000 2.224 242 D HA 0.023 4.665 4.640 0.003 0.000 0.205 242 D C 1.646 177.795 176.300 -0.251 0.000 0.965 242 D CA 0.498 54.486 54.000 -0.021 0.000 0.852 242 D CB -0.301 40.591 40.800 0.154 0.000 0.947 242 D HN 0.338 nan 8.370 nan 0.000 0.494 243 F N 1.841 121.507 119.950 -0.473 0.000 2.163 243 F HA -0.062 4.467 4.527 0.003 0.000 0.297 243 F C 2.122 177.796 175.800 -0.209 0.000 1.094 243 F CA 1.204 58.860 58.000 -0.573 0.000 1.290 243 F CB 0.155 38.920 39.000 -0.392 0.000 1.017 243 F HN -0.160 nan 8.300 nan 0.000 0.483 244 E N -0.150 120.039 120.200 -0.018 0.000 2.274 244 E HA -0.159 4.193 4.350 0.003 0.000 0.194 244 E C 1.989 178.499 176.600 -0.151 0.000 0.996 244 E CA 0.780 57.146 56.400 -0.058 0.000 0.840 244 E CB -0.007 29.698 29.700 0.009 0.000 0.772 244 E HN 0.452 nan 8.360 nan 0.000 0.491 245 K N 0.357 120.655 120.400 -0.169 0.000 2.076 245 K HA 0.031 4.352 4.320 0.003 0.000 0.204 245 K C 2.120 178.557 176.600 -0.272 0.000 1.051 245 K CA 0.847 57.033 56.287 -0.168 0.000 0.949 245 K CB 0.067 32.502 32.500 -0.108 0.000 0.726 245 K HN -0.007 nan 8.250 nan 0.000 0.443 246 A N 0.733 123.304 122.820 -0.416 0.000 1.968 246 A HA -0.016 4.306 4.320 0.003 0.000 0.217 246 A C 0.421 177.364 177.584 -1.068 0.000 1.169 246 A CA 0.903 52.546 52.037 -0.656 0.000 0.638 246 A CB -0.091 18.484 19.000 -0.708 0.000 0.812 246 A HN 0.161 nan 8.150 nan 0.000 0.446 247 F N 1.047 120.568 119.950 -0.715 0.000 2.359 247 F HA 0.342 4.870 4.527 0.003 0.000 0.370 247 F C -2.489 172.930 175.800 -0.635 0.000 1.077 247 F CA -3.179 54.207 58.000 -1.024 0.000 1.136 247 F CB 1.179 39.491 39.000 -1.148 0.000 1.387 247 F HN -0.020 nan 8.300 nan 0.000 0.468 248 P HA 0.221 nan 4.420 nan 0.000 0.271 248 P C 0.856 178.159 177.300 0.004 0.000 1.220 248 P CA 0.752 63.794 63.100 -0.096 0.000 0.768 248 P CB 1.475 33.166 31.700 -0.015 0.000 0.848 249 G N 2.158 110.956 108.800 -0.004 0.000 2.254 249 G HA2 -0.207 3.754 3.960 0.003 0.000 0.225 249 G HA3 -0.207 3.754 3.960 0.003 0.000 0.225 249 G C 0.322 175.219 174.900 -0.004 0.000 1.003 249 G CA -0.139 44.972 45.100 0.019 0.000 0.622 249 G HN 0.584 nan 8.290 nan 0.000 0.507 250 S N 0.447 116.131 115.700 -0.028 0.000 2.576 250 S HA 0.586 5.058 4.470 0.003 0.000 0.276 250 S C 0.011 174.623 174.600 0.020 0.000 1.339 250 S CA 0.552 58.746 58.200 -0.011 0.000 1.039 250 S CB 1.643 64.826 63.200 -0.028 0.000 0.902 250 S HN 0.627 nan 8.310 nan 0.000 0.516 251 K N 2.420 122.831 120.400 0.018 0.000 2.656 251 K HA 0.389 4.710 4.320 0.003 0.000 0.253 251 K C -1.618 174.962 176.600 -0.033 0.000 1.002 251 K CA -0.089 56.196 56.287 -0.003 0.000 0.880 251 K CB 0.448 32.931 32.500 -0.027 0.000 1.232 251 K HN 0.540 nan 8.250 nan 0.000 0.456 252 I N 4.371 124.915 120.570 -0.044 0.000 2.316 252 I HA 0.182 4.354 4.170 0.003 0.000 0.286 252 I C -0.272 175.792 176.117 -0.088 0.000 1.107 252 I CA -0.557 60.683 61.300 -0.101 0.000 1.219 252 I CB 1.086 38.986 38.000 -0.167 0.000 1.455 252 I HN 0.483 nan 8.210 nan 0.000 0.498 253 T N 4.962 119.467 114.554 -0.081 0.000 2.779 253 T HA 0.288 4.639 4.350 0.003 0.000 0.296 253 T C 0.173 174.820 174.700 -0.088 0.000 0.938 253 T CA -0.247 61.809 62.100 -0.073 0.000 1.119 253 T CB 1.113 69.943 68.868 -0.064 0.000 0.891 253 T HN 0.146 nan 8.240 nan 0.000 0.526 254 V N 4.026 123.889 119.914 -0.085 0.000 2.409 254 V HA 0.307 4.429 4.120 0.003 0.000 0.291 254 V C -0.099 175.950 176.094 -0.075 0.000 1.020 254 V CA -0.891 61.350 62.300 -0.099 0.000 0.848 254 V CB 1.781 33.536 31.823 -0.113 0.000 0.990 254 V HN 0.824 nan 8.190 nan 0.000 0.430 255 D N 4.070 124.426 120.400 -0.074 0.000 2.454 255 D HA 0.147 4.789 4.640 0.003 0.000 0.225 255 D C 0.889 177.156 176.300 -0.054 0.000 1.081 255 D CA -0.019 53.948 54.000 -0.055 0.000 0.864 255 D CB 0.930 41.702 40.800 -0.046 0.000 1.040 255 D HN 0.605 nan 8.370 nan 0.000 0.517 256 N N 2.045 120.718 118.700 -0.045 0.000 2.244 256 N HA -0.132 4.610 4.740 0.003 0.000 0.183 256 N C 0.962 176.458 175.510 -0.023 0.000 1.016 256 N CA 1.063 54.091 53.050 -0.037 0.000 0.866 256 N CB 0.561 39.031 38.487 -0.027 0.000 0.980 256 N HN 0.312 nan 8.380 nan 0.000 0.430 257 T N 0.584 115.127 114.554 -0.019 0.000 2.812 257 T HA 0.007 4.359 4.350 0.003 0.000 0.264 257 T C 1.657 176.351 174.700 -0.011 0.000 1.042 257 T CA 0.879 62.972 62.100 -0.011 0.000 1.140 257 T CB 0.030 68.892 68.868 -0.010 0.000 0.870 257 T HN 0.239 nan 8.240 nan 0.000 0.445 258 K N 0.821 121.210 120.400 -0.018 0.000 2.426 258 K HA 0.135 4.457 4.320 0.003 0.000 0.193 258 K C 0.011 176.597 176.600 -0.023 0.000 1.028 258 K CA -0.115 56.161 56.287 -0.017 0.000 1.047 258 K CB 0.194 32.681 32.500 -0.020 0.000 0.821 258 K HN 0.134 nan 8.250 nan 0.000 0.513 259 N N 2.178 120.858 118.700 -0.033 0.000 2.727 259 N HA -0.122 4.619 4.740 0.003 0.000 0.251 259 N C -1.072 174.394 175.510 -0.074 0.000 1.040 259 N CA 1.577 54.598 53.050 -0.048 0.000 0.712 259 N CB -1.384 37.092 38.487 -0.019 0.000 0.912 259 N HN 0.391 nan 8.380 nan 0.000 0.545 260 T N -1.974 112.530 114.554 -0.083 0.000 2.861 260 T HA 0.777 5.129 4.350 0.003 0.000 0.287 260 T C 0.194 174.822 174.700 -0.119 0.000 1.003 260 T CA -0.761 61.288 62.100 -0.086 0.000 0.977 260 T CB 2.190 71.028 68.868 -0.050 0.000 0.996 260 T HN 0.165 nan 8.240 nan 0.000 0.448 261 I N 2.616 123.104 120.570 -0.137 0.000 2.410 261 I HA 0.349 4.521 4.170 0.003 0.000 0.286 261 I C -0.853 175.209 176.117 -0.091 0.000 1.009 261 I CA -0.783 60.424 61.300 -0.156 0.000 1.111 261 I CB 1.550 39.391 38.000 -0.264 0.000 1.262 261 I HN 0.605 nan 8.210 nan 0.000 0.443 262 D N 6.847 127.198 120.400 -0.083 0.000 2.349 262 D HA 0.350 4.992 4.640 0.003 0.000 0.232 262 D C -0.523 175.730 176.300 -0.078 0.000 1.071 262 D CA -0.164 53.800 54.000 -0.060 0.000 0.832 262 D CB 2.610 43.376 40.800 -0.057 0.000 1.086 262 D HN 0.056 nan 8.370 nan 0.000 0.504 263 V N 2.456 122.325 119.914 -0.075 0.000 2.398 263 V HA 0.422 4.544 4.120 0.003 0.000 0.286 263 V C 0.305 176.344 176.094 -0.092 0.000 1.026 263 V CA -0.430 61.807 62.300 -0.105 0.000 0.868 263 V CB 1.793 33.532 31.823 -0.141 0.000 0.982 263 V HN 0.451 nan 8.190 nan 0.000 0.443 264 T N 6.407 120.907 114.554 -0.090 0.000 2.809 264 T HA 0.696 5.048 4.350 0.003 0.000 0.284 264 T C -0.446 174.197 174.700 -0.095 0.000 0.992 264 T CA -0.150 61.902 62.100 -0.081 0.000 0.957 264 T CB 0.999 69.826 68.868 -0.067 0.000 0.942 264 T HN 0.415 nan 8.240 nan 0.000 0.439 265 I N 4.835 125.330 120.570 -0.124 0.000 2.418 265 I HA 0.359 4.531 4.170 0.003 0.000 0.287 265 I C -2.476 173.596 176.117 -0.075 0.000 1.008 265 I CA -2.768 58.427 61.300 -0.175 0.000 1.104 265 I CB 2.290 40.041 38.000 -0.415 0.000 1.264 265 I HN 0.302 nan 8.210 nan 0.000 0.438 266 P HA 0.005 nan 4.420 nan 0.000 0.269 266 P C 0.170 177.482 177.300 0.020 0.000 1.215 266 P CA -0.289 62.835 63.100 0.041 0.000 0.780 266 P CB 0.478 32.265 31.700 0.145 0.000 0.898 267 Q N 1.078 120.863 119.800 -0.025 0.000 2.291 267 Q HA -0.074 4.268 4.340 0.003 0.000 0.205 267 Q C 1.803 177.732 176.000 -0.117 0.000 0.970 267 Q CA 1.767 57.518 55.803 -0.087 0.000 0.876 267 Q CB -1.054 27.611 28.738 -0.121 0.000 0.935 267 Q HN 0.544 nan 8.270 nan 0.000 0.455 268 G N -0.051 108.681 108.800 -0.113 0.000 2.421 268 G HA2 -0.181 3.781 3.960 0.003 0.000 0.217 268 G HA3 -0.181 3.781 3.960 0.003 0.000 0.217 268 G C 0.553 175.313 174.900 -0.233 0.000 1.143 268 G CA 0.507 45.484 45.100 -0.205 0.000 0.784 268 G HN 0.404 nan 8.290 nan 0.000 0.541 269 Y N 0.335 120.670 120.300 0.059 0.000 2.509 269 Y HA 0.254 4.806 4.550 0.003 0.000 0.270 269 Y C 2.787 178.793 175.900 0.176 0.000 1.103 269 Y CA -0.037 58.109 58.100 0.076 0.000 1.278 269 Y CB -0.134 38.355 38.460 0.049 0.000 1.087 269 Y HN 0.159 nan 8.280 nan 0.000 0.542 270 G N -0.451 108.483 108.800 0.223 0.000 2.421 270 G HA2 -0.117 3.845 3.960 0.003 0.000 0.217 270 G HA3 -0.117 3.845 3.960 0.003 0.000 0.217 270 G C 0.747 175.763 174.900 0.193 0.000 1.143 270 G CA 0.297 45.552 45.100 0.258 0.000 0.784 270 G HN 0.190 nan 8.290 nan 0.000 0.541 271 S N -0.033 115.678 115.700 0.019 0.000 2.564 271 S HA 0.340 4.812 4.470 0.003 0.000 0.278 271 S C 0.037 174.642 174.600 0.008 0.000 1.333 271 S CA -0.346 57.734 58.200 -0.200 0.000 1.048 271 S CB 0.240 63.142 63.200 -0.497 0.000 0.900 271 S HN 0.481 nan 8.310 nan 0.000 0.505 272 Y N -0.416 119.987 120.300 0.172 0.000 4.409 272 Y HA -0.245 4.307 4.550 0.003 0.000 0.228 272 Y C 0.177 176.134 175.900 0.095 0.000 1.108 272 Y CA 0.222 58.409 58.100 0.144 0.000 1.955 272 Y CB -2.390 36.167 38.460 0.162 0.000 1.615 272 Y HN 0.552 nan 8.280 nan 0.000 0.665 273 N N -0.516 118.257 118.700 0.122 0.000 2.264 273 N HA 0.470 5.212 4.740 0.003 0.000 0.288 273 N C -1.104 174.244 175.510 -0.270 0.000 1.094 273 N CA -0.578 52.419 53.050 -0.088 0.000 0.817 273 N CB 2.209 40.587 38.487 -0.182 0.000 1.604 273 N HN 0.015 nan 8.380 nan 0.000 0.473 274 S N 1.149 116.636 115.700 -0.356 0.000 2.451 274 S HA 0.661 5.132 4.470 0.003 0.000 0.301 274 S C -1.293 173.046 174.600 -0.434 0.000 1.116 274 S CA -0.535 57.491 58.200 -0.291 0.000 1.093 274 S CB -0.016 63.098 63.200 -0.143 0.000 1.017 274 S HN 0.322 nan 8.310 nan 0.000 0.482 275 F N 3.045 122.971 119.950 -0.040 0.000 2.403 275 F HA 0.417 4.945 4.527 0.003 0.000 0.355 275 F C 0.615 176.411 175.800 -0.006 0.000 1.119 275 F CA -0.569 57.431 58.000 -0.001 0.000 1.007 275 F CB 1.852 40.834 39.000 -0.029 0.000 1.194 275 F HN 0.471 nan 8.300 nan 0.000 0.443 276 S N 5.332 121.138 115.700 0.177 0.000 2.461 276 S HA 0.621 5.093 4.470 0.003 0.000 0.322 276 S C -0.564 174.139 174.600 0.171 0.000 1.063 276 S CA -0.454 57.838 58.200 0.153 0.000 1.120 276 S CB -0.071 63.217 63.200 0.146 0.000 0.968 276 S HN 0.505 nan 8.310 nan 0.000 0.467 277 I N 5.858 126.512 120.570 0.140 0.000 2.330 277 I HA 0.312 4.484 4.170 0.003 0.000 0.286 277 I C 0.648 176.831 176.117 0.109 0.000 1.025 277 I CA -0.449 60.915 61.300 0.105 0.000 1.197 277 I CB 0.847 38.883 38.000 0.061 0.000 1.358 277 I HN 0.603 nan 8.210 nan 0.000 0.467 278 N N 6.511 125.239 118.700 0.046 0.000 2.476 278 N HA 0.489 5.231 4.740 0.003 0.000 0.275 278 N C -1.539 173.976 175.510 0.009 0.000 1.190 278 N CA -0.208 52.723 53.050 -0.199 0.000 0.977 278 N CB 1.640 39.986 38.487 -0.235 0.000 1.200 278 N HN 0.499 nan 8.380 nan 0.000 0.515 279 Y N -1.825 118.365 120.300 -0.184 0.000 2.598 279 Y HA 0.358 4.909 4.550 0.003 0.000 0.333 279 Y C -1.868 174.024 175.900 -0.014 0.000 1.196 279 Y CA -1.187 56.874 58.100 -0.064 0.000 1.145 279 Y CB 0.445 38.902 38.460 -0.006 0.000 1.349 279 Y HN 0.272 nan 8.280 nan 0.000 0.469 280 K N 1.950 122.442 120.400 0.153 0.000 2.159 280 K HA 0.668 4.990 4.320 0.003 0.000 0.266 280 K C -0.930 175.849 176.600 0.298 0.000 0.975 280 K CA -0.859 55.498 56.287 0.117 0.000 0.865 280 K CB 1.994 34.488 32.500 -0.010 0.000 1.087 280 K HN 0.811 nan 8.250 nan 0.000 0.446 281 T N -0.271 114.463 114.554 0.299 0.000 2.786 281 T HA 0.277 4.629 4.350 0.003 0.000 0.283 281 T C -0.403 174.362 174.700 0.109 0.000 0.992 281 T CA -1.070 61.197 62.100 0.279 0.000 0.954 281 T CB 1.212 70.317 68.868 0.396 0.000 0.934 281 T HN 0.286 nan 8.240 nan 0.000 0.440 282 K N 3.710 124.137 120.400 0.045 0.000 2.379 282 K HA 0.323 4.645 4.320 0.003 0.000 0.284 282 K C -0.278 176.218 176.600 -0.173 0.000 1.044 282 K CA -0.641 55.504 56.287 -0.237 0.000 0.974 282 K CB -0.134 32.274 32.500 -0.153 0.000 0.962 282 K HN 0.687 nan 8.250 nan 0.000 0.474 283 I N 5.097 125.508 120.570 -0.266 0.000 2.517 283 I HA -0.037 4.135 4.170 0.003 0.000 0.285 283 I C 1.306 177.401 176.117 -0.037 0.000 1.106 283 I CA 0.168 61.367 61.300 -0.168 0.000 1.402 283 I CB 0.952 38.806 38.000 -0.242 0.000 1.399 283 I HN 0.901 nan 8.210 nan 0.000 0.535 284 T N 1.136 115.723 114.554 0.054 0.000 3.039 284 T HA 0.045 4.397 4.350 0.003 0.000 0.250 284 T C 0.838 175.593 174.700 0.091 0.000 1.052 284 T CA -0.020 62.116 62.100 0.059 0.000 1.125 284 T CB -0.030 68.874 68.868 0.060 0.000 0.908 284 T HN 0.402 nan 8.240 nan 0.000 0.473 285 N N 1.742 120.539 118.700 0.161 0.000 2.527 285 N HA 0.255 4.997 4.740 0.003 0.000 0.236 285 N C 0.588 176.213 175.510 0.192 0.000 0.999 285 N CA -0.278 52.859 53.050 0.146 0.000 0.935 285 N CB 1.149 39.707 38.487 0.118 0.000 1.132 285 N HN 0.353 nan 8.380 nan 0.000 0.511 286 E N 1.430 121.707 120.200 0.127 0.000 2.106 286 E HA -0.163 4.189 4.350 0.003 0.000 0.192 286 E C 0.497 177.164 176.600 0.110 0.000 0.984 286 E CA 1.032 57.509 56.400 0.128 0.000 0.806 286 E CB 0.287 30.033 29.700 0.076 0.000 0.750 286 E HN 0.559 nan 8.360 nan 0.000 0.458 287 Q N 0.462 120.300 119.800 0.065 0.000 2.451 287 Q HA 0.029 4.371 4.340 0.003 0.000 0.206 287 Q C 0.182 176.174 176.000 -0.014 0.000 0.947 287 Q CA 0.262 56.083 55.803 0.030 0.000 0.937 287 Q CB 0.272 29.023 28.738 0.021 0.000 1.025 287 Q HN 0.160 nan 8.270 nan 0.000 0.511 288 Q N 0.409 120.179 119.800 -0.050 0.000 2.311 288 Q HA -0.007 4.334 4.340 0.003 0.000 0.272 288 Q C 0.265 176.077 176.000 -0.313 0.000 1.012 288 Q CA 0.314 55.985 55.803 -0.219 0.000 0.891 288 Q CB 0.669 29.189 28.738 -0.363 0.000 1.201 288 Q HN 0.080 nan 8.270 nan 0.000 0.391 289 K N 2.548 122.802 120.400 -0.243 0.000 2.137 289 K HA 0.025 4.347 4.320 0.003 0.000 0.202 289 K C -0.159 176.314 176.600 -0.210 0.000 1.052 289 K CA 0.893 57.091 56.287 -0.149 0.000 0.961 289 K CB 0.403 32.870 32.500 -0.054 0.000 0.741 289 K HN 0.589 nan 8.250 nan 0.000 0.452 290 E N 0.109 120.097 120.200 -0.354 0.000 2.234 290 E HA 0.283 4.635 4.350 0.003 0.000 0.266 290 E C -1.372 174.949 176.600 -0.465 0.000 0.877 290 E CA -0.601 55.610 56.400 -0.316 0.000 0.758 290 E CB 1.550 31.138 29.700 -0.188 0.000 1.170 290 E HN -0.099 nan 8.360 nan 0.000 0.415 291 F N 1.863 121.843 119.950 0.050 0.000 2.375 291 F HA 0.307 4.836 4.527 0.003 0.000 0.361 291 F C -0.171 175.800 175.800 0.286 0.000 1.117 291 F CA -0.841 57.264 58.000 0.175 0.000 1.037 291 F CB 1.151 40.291 39.000 0.233 0.000 1.192 291 F HN 0.102 nan 8.300 nan 0.000 0.452 292 V N 3.247 123.347 119.914 0.309 0.000 2.547 292 V HA 0.411 4.532 4.120 0.003 0.000 0.299 292 V C -0.414 175.667 176.094 -0.021 0.000 1.040 292 V CA -0.966 61.435 62.300 0.167 0.000 0.913 292 V CB 1.805 33.661 31.823 0.055 0.000 0.992 292 V HN 0.815 nan 8.190 nan 0.000 0.449 293 N N 2.852 121.412 118.700 -0.235 0.000 2.295 293 N HA 0.403 5.145 4.740 0.003 0.000 0.293 293 N C -1.537 173.870 175.510 -0.172 0.000 1.040 293 N CA -0.585 52.181 53.050 -0.474 0.000 0.840 293 N CB 1.558 39.222 38.487 -1.371 0.000 1.468 293 N HN 0.710 nan 8.380 nan 0.000 0.478 294 N N 1.028 119.674 118.700 -0.090 0.000 2.319 294 N HA 0.423 5.165 4.740 0.003 0.000 0.305 294 N C -1.263 174.285 175.510 0.062 0.000 1.103 294 N CA -0.380 52.677 53.050 0.011 0.000 0.815 294 N CB 1.983 40.478 38.487 0.013 0.000 1.288 294 N HN 0.635 nan 8.380 nan 0.000 0.493 295 S N 0.344 116.131 115.700 0.144 0.000 2.537 295 S HA 0.597 5.068 4.470 0.003 0.000 0.270 295 S C -1.251 173.500 174.600 0.252 0.000 1.142 295 S CA -0.873 57.459 58.200 0.220 0.000 0.870 295 S CB 2.098 65.500 63.200 0.336 0.000 1.112 295 S HN 0.342 nan 8.310 nan 0.000 0.466 296 Q N 0.799 120.716 119.800 0.195 0.000 2.342 296 Q HA 0.852 5.194 4.340 0.003 0.000 0.267 296 Q C -0.844 175.163 176.000 0.012 0.000 1.038 296 Q CA -0.449 55.376 55.803 0.037 0.000 0.832 296 Q CB 2.211 30.873 28.738 -0.128 0.000 1.323 296 Q HN 1.087 nan 8.270 nan 0.000 0.448 297 A N 1.898 124.655 122.820 -0.104 0.000 2.355 297 A HA 0.753 5.075 4.320 0.003 0.000 0.317 297 A C -1.567 175.877 177.584 -0.235 0.000 1.094 297 A CA -0.602 51.453 52.037 0.030 0.000 0.764 297 A CB 1.140 20.348 19.000 0.345 0.000 1.230 297 A HN 0.665 nan 8.150 nan 0.000 0.448 298 W N 3.338 124.685 121.300 0.079 0.000 2.393 298 W HA 0.524 5.186 4.660 0.003 0.000 0.315 298 W C -1.229 175.312 176.519 0.037 0.000 1.009 298 W CA -0.146 57.189 57.345 -0.015 0.000 1.313 298 W CB 1.327 30.774 29.460 -0.021 0.000 1.269 298 W HN 0.822 nan 8.180 nan 0.000 0.420 299 Y N -0.359 119.951 120.300 0.015 0.000 2.656 299 Y HA 0.566 5.118 4.550 0.003 0.000 0.334 299 Y C -1.446 174.336 175.900 -0.196 0.000 1.179 299 Y CA -1.604 56.408 58.100 -0.147 0.000 1.050 299 Y CB 1.658 39.875 38.460 -0.404 0.000 1.308 299 Y HN 0.280 nan 8.280 nan 0.000 0.456 300 Q N 1.746 121.532 119.800 -0.023 0.000 2.406 300 Q HA 0.282 4.623 4.340 0.003 0.000 0.244 300 Q C -1.755 174.245 176.000 0.000 0.000 0.884 300 Q CA -0.430 55.347 55.803 -0.044 0.000 0.813 300 Q CB 1.620 30.346 28.738 -0.021 0.000 1.368 300 Q HN 0.872 nan 8.270 nan 0.000 0.439 301 E N 2.629 122.830 120.200 0.002 0.000 2.376 301 E HA -0.020 4.332 4.350 0.003 0.000 0.266 301 E C -0.440 176.246 176.600 0.143 0.000 1.009 301 E CA -0.078 56.372 56.400 0.084 0.000 0.902 301 E CB 0.611 30.382 29.700 0.118 0.000 0.972 301 E HN 0.417 nan 8.360 nan 0.000 0.439 302 H N 2.045 121.196 119.070 0.135 0.000 3.145 302 H HA 0.064 4.622 4.556 0.003 0.000 0.263 302 H C 0.893 176.295 175.328 0.123 0.000 1.057 302 H CA 1.193 57.339 56.048 0.163 0.000 1.477 302 H CB 0.088 30.039 29.762 0.316 0.000 1.529 302 H HN 0.890 nan 8.280 nan 0.000 0.508 303 G N 4.533 113.216 108.800 -0.195 0.000 2.255 303 G HA2 -0.170 3.792 3.960 0.003 0.000 0.196 303 G HA3 -0.170 3.792 3.960 0.003 0.000 0.196 303 G C -0.150 174.726 174.900 -0.040 0.000 0.998 303 G CA -0.468 44.563 45.100 -0.115 0.000 0.656 303 G HN 0.475 nan 8.290 nan 0.000 0.490 304 K N 0.756 121.149 120.400 -0.011 0.000 2.295 304 K HA 0.562 4.883 4.320 0.003 0.000 0.239 304 K C 0.008 176.600 176.600 -0.013 0.000 0.991 304 K CA -0.748 55.544 56.287 0.009 0.000 0.845 304 K CB 1.546 34.077 32.500 0.052 0.000 1.197 304 K HN 0.355 nan 8.250 nan 0.000 0.441 305 E N 1.354 121.545 120.200 -0.015 0.000 2.383 305 E HA -0.002 4.350 4.350 0.003 0.000 0.264 305 E C -0.281 176.277 176.600 -0.070 0.000 1.050 305 E CA -0.006 56.373 56.400 -0.036 0.000 0.896 305 E CB 0.697 30.378 29.700 -0.031 0.000 0.982 305 E HN 0.313 nan 8.360 nan 0.000 0.424 306 E N 1.780 121.934 120.200 -0.077 0.000 2.324 306 E HA 0.074 4.426 4.350 0.003 0.000 0.271 306 E C -1.106 175.378 176.600 -0.194 0.000 1.028 306 E CA -0.348 55.981 56.400 -0.117 0.000 0.890 306 E CB 0.747 30.411 29.700 -0.059 0.000 1.004 306 E HN 0.127 nan 8.360 nan 0.000 0.431 307 V N 5.905 125.596 119.914 -0.371 0.000 2.364 307 V HA 0.169 4.291 4.120 0.003 0.000 0.272 307 V C -0.266 175.588 176.094 -0.400 0.000 1.036 307 V CA -0.625 61.383 62.300 -0.486 0.000 0.880 307 V CB 1.129 32.358 31.823 -0.990 0.000 0.991 307 V HN 0.616 nan 8.190 nan 0.000 0.460 308 N N 4.425 122.931 118.700 -0.324 0.000 2.696 308 N HA 0.369 5.110 4.740 0.003 0.000 0.246 308 N C 0.744 175.890 175.510 -0.606 0.000 1.057 308 N CA 0.303 53.161 53.050 -0.320 0.000 0.867 308 N CB 1.574 40.054 38.487 -0.012 0.000 1.141 308 N HN 1.011 nan 8.380 nan 0.000 0.517 309 G N 1.352 109.293 108.800 -1.432 0.000 2.256 309 G HA2 -0.296 3.666 3.960 0.003 0.000 0.272 309 G HA3 -0.296 3.666 3.960 0.003 0.000 0.272 309 G C 0.107 174.635 174.900 -0.620 0.000 1.076 309 G CA 0.014 44.288 45.100 -1.376 0.000 0.882 309 G HN 0.525 nan 8.290 nan 0.000 0.497 310 K N 0.413 120.534 120.400 -0.465 0.000 2.249 310 K HA 0.476 4.798 4.320 0.003 0.000 0.280 310 K C 0.578 176.964 176.600 -0.356 0.000 1.033 310 K CA -0.310 55.770 56.287 -0.346 0.000 0.946 310 K CB 0.335 32.661 32.500 -0.291 0.000 1.005 310 K HN 0.146 nan 8.250 nan 0.000 0.469 311 S N 3.356 118.811 115.700 -0.408 0.000 2.528 311 S HA 0.290 4.762 4.470 0.003 0.000 0.277 311 S C -0.815 173.481 174.600 -0.506 0.000 1.297 311 S CA -0.293 57.739 58.200 -0.280 0.000 1.052 311 S CB 0.093 63.190 63.200 -0.172 0.000 0.917 311 S HN 0.414 nan 8.310 nan 0.000 0.492 312 F N 2.586 122.610 119.950 0.122 0.000 2.686 312 F HA 0.350 4.879 4.527 0.003 0.000 0.365 312 F C 0.226 176.097 175.800 0.119 0.000 1.196 312 F CA -0.796 57.284 58.000 0.133 0.000 1.198 312 F CB 0.485 39.582 39.000 0.163 0.000 1.454 312 F HN 0.460 nan 8.300 nan 0.000 0.539 313 N N 0.828 119.652 118.700 0.206 0.000 2.472 313 N HA 0.428 5.170 4.740 0.003 0.000 0.289 313 N C -1.174 174.488 175.510 0.254 0.000 1.156 313 N CA -0.888 52.268 53.050 0.176 0.000 0.940 313 N CB 1.479 40.018 38.487 0.087 0.000 1.200 313 N HN 0.448 nan 8.380 nan 0.000 0.511 314 H N -0.087 119.073 119.070 0.150 0.000 2.894 314 H HA 0.381 4.939 4.556 0.003 0.000 0.367 314 H C -1.520 173.980 175.328 0.288 0.000 1.144 314 H CA -0.479 55.713 56.048 0.239 0.000 1.180 314 H CB 1.855 31.834 29.762 0.361 0.000 1.758 314 H HN 0.500 nan 8.280 nan 0.000 0.541 315 T N 3.941 118.380 114.554 -0.191 0.000 2.841 315 T HA 0.308 4.660 4.350 0.003 0.000 0.285 315 T C -0.500 174.100 174.700 -0.167 0.000 0.991 315 T CA -0.617 61.449 62.100 -0.056 0.000 0.966 315 T CB 1.599 70.360 68.868 -0.178 0.000 0.962 315 T HN 0.236 nan 8.240 nan 0.000 0.438 316 V N 3.912 123.869 119.914 0.071 0.000 2.370 316 V HA 0.326 4.447 4.120 0.003 0.000 0.283 316 V C -0.274 175.815 176.094 -0.008 0.000 1.023 316 V CA -0.934 61.374 62.300 0.014 0.000 0.857 316 V CB 0.673 32.474 31.823 -0.037 0.000 0.985 316 V HN 0.882 nan 8.190 nan 0.000 0.443 317 H N 2.858 121.976 119.070 0.079 0.000 2.610 317 H HA 0.255 4.813 4.556 0.003 0.000 0.336 317 H C 0.454 175.826 175.328 0.073 0.000 1.087 317 H CA -0.019 56.058 56.048 0.049 0.000 1.405 317 H CB 0.430 30.188 29.762 -0.007 0.000 1.460 317 H HN 0.593 nan 8.280 nan 0.000 0.538 318 N N 1.661 120.488 118.700 0.212 0.000 2.503 318 N HA 0.019 4.760 4.740 0.003 0.000 0.267 318 N C -0.587 174.957 175.510 0.057 0.000 1.214 318 N CA -0.429 52.744 53.050 0.205 0.000 0.959 318 N CB 0.490 39.128 38.487 0.252 0.000 1.142 318 N HN 0.374 nan 8.380 nan 0.000 0.455 319 I N 2.598 123.162 120.570 -0.010 0.000 2.496 319 I HA 0.082 4.254 4.170 0.003 0.000 0.285 319 I C 0.148 176.266 176.117 0.002 0.000 1.080 319 I CA -0.171 61.072 61.300 -0.094 0.000 1.404 319 I CB -0.319 37.580 38.000 -0.169 0.000 1.403 319 I HN 0.360 nan 8.210 nan 0.000 0.539 320 N N 5.867 124.571 118.700 0.006 0.000 2.426 320 N HA 0.613 5.355 4.740 0.003 0.000 0.275 320 N C -0.525 175.042 175.510 0.095 0.000 1.019 320 N CA -0.332 52.746 53.050 0.047 0.000 0.941 320 N CB 2.164 40.670 38.487 0.031 0.000 1.123 320 N HN 0.697 nan 8.380 nan 0.000 0.486 321 A N 2.621 125.509 122.820 0.113 0.000 2.429 321 A HA 0.555 4.877 4.320 0.003 0.000 0.289 321 A C -1.046 176.619 177.584 0.135 0.000 1.043 321 A CA -0.856 51.278 52.037 0.162 0.000 0.722 321 A CB 0.969 20.072 19.000 0.171 0.000 1.243 321 A HN 0.578 nan 8.150 nan 0.000 0.415 322 N N 0.368 119.166 118.700 0.163 0.000 2.229 322 N HA 0.807 5.548 4.740 0.003 0.000 0.298 322 N C -1.012 174.525 175.510 0.046 0.000 1.114 322 N CA -0.197 52.928 53.050 0.126 0.000 0.776 322 N CB 2.413 41.014 38.487 0.191 0.000 1.501 322 N HN 1.017 nan 8.380 nan 0.000 0.474 323 A N 0.156 122.893 122.820 -0.138 0.000 2.437 323 A HA 0.810 5.132 4.320 0.003 0.000 0.293 323 A C -0.379 176.876 177.584 -0.548 0.000 1.038 323 A CA -0.603 51.185 52.037 -0.415 0.000 0.708 323 A CB 1.364 20.266 19.000 -0.163 0.000 1.251 323 A HN 0.618 nan 8.150 nan 0.000 0.409 324 G N 0.113 108.255 108.800 -1.096 0.000 2.533 324 G HA2 0.715 4.677 3.960 0.003 0.000 0.304 324 G HA3 0.715 4.677 3.960 0.003 0.000 0.304 324 G C -1.281 173.450 174.900 -0.282 0.000 1.263 324 G CA -0.625 44.150 45.100 -0.543 0.000 0.964 324 G HN 1.246 nan 8.290 nan 0.000 0.479 325 I N -0.246 120.290 120.570 -0.056 0.000 2.680 325 I HA 0.439 4.610 4.170 0.003 0.000 0.291 325 I C -1.217 174.928 176.117 0.046 0.000 1.244 325 I CA -0.612 60.703 61.300 0.026 0.000 1.042 325 I CB 2.231 40.327 38.000 0.160 0.000 1.277 325 I HN 0.549 nan 8.210 nan 0.000 0.423 326 E N 4.649 124.870 120.200 0.035 0.000 2.227 326 E HA 0.819 5.171 4.350 0.003 0.000 0.268 326 E C -0.697 175.926 176.600 0.039 0.000 0.907 326 E CA -1.039 55.382 56.400 0.036 0.000 0.786 326 E CB 2.392 32.107 29.700 0.025 0.000 1.191 326 E HN 0.794 nan 8.360 nan 0.000 0.411 327 G N 0.549 109.370 108.800 0.035 0.000 2.616 327 G HA2 0.348 4.310 3.960 0.003 0.000 0.294 327 G HA3 0.348 4.310 3.960 0.003 0.000 0.294 327 G C -1.199 173.716 174.900 0.024 0.000 1.489 327 G CA -0.628 44.491 45.100 0.032 0.000 0.836 327 G HN 0.298 nan 8.290 nan 0.000 0.527 328 T N 1.458 116.023 114.554 0.018 0.000 2.767 328 T HA 0.383 4.735 4.350 0.003 0.000 0.284 328 T C 1.522 176.230 174.700 0.013 0.000 0.973 328 T CA -0.452 61.656 62.100 0.014 0.000 0.996 328 T CB 1.776 70.650 68.868 0.010 0.000 0.927 328 T HN 0.436 nan 8.240 nan 0.000 0.456 329 V N 1.609 121.531 119.914 0.014 0.000 2.548 329 V HA 0.011 4.133 4.120 0.003 0.000 0.249 329 V C 1.127 177.226 176.094 0.009 0.000 1.055 329 V CA 0.585 62.893 62.300 0.013 0.000 1.065 329 V CB -1.125 30.707 31.823 0.014 0.000 0.681 329 V HN 0.983 nan 8.190 nan 0.000 0.462 330 K N 0.000 120.405 120.400 0.008 0.000 2.780 330 K HA 0.000 4.322 4.320 0.003 0.000 0.191 330 K CA 0.000 56.291 56.287 0.006 0.000 0.838 330 K CB 0.000 32.503 32.500 0.004 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543