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 3del_1_F DATA FIRST_RESID 34 DATA SEQUENCE EKFIVGTNAT YPPFEFVDKR GEVVGFDIDL AREISNKLGK TLDVREFSFD DATA SEQUENCE ALILNLKQHR IDAVITGMSI TPSRLKEILM IPYYGEEIKH LVLVFKGENK DATA SEQUENCE HPLPLTQYRS VAVQTGTYQE AYLQSLSEVH IRSFDSTLEV LMEVMHGKSP DATA SEQUENCE VAVLEPSIAQ VVLKDFPALS TATIDLPEDQ WVLGYGIGVA SDRPALALKI DATA SEQUENCE EAAVQEIRKE GVLAELEQKW GLNNLEHHHH HH 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.628 176.600 0.047 0.000 1.382 34 E CA 0.000 56.417 56.400 0.028 0.000 0.976 34 E CB 0.000 29.716 29.700 0.027 0.000 0.812 35 K N 0.928 121.365 120.400 0.062 0.000 2.207 35 K HA 0.401 4.721 4.320 -0.000 0.000 0.255 35 K C -1.030 175.668 176.600 0.164 0.000 0.941 35 K CA -0.450 55.889 56.287 0.087 0.000 0.825 35 K CB 1.445 33.976 32.500 0.052 0.000 1.119 35 K HN 0.345 nan 8.250 nan 0.000 0.430 36 F N 4.552 124.498 119.950 -0.006 0.000 2.308 36 F HA 0.383 4.910 4.527 -0.000 0.000 0.370 36 F C -0.488 175.313 175.800 0.001 0.000 1.100 36 F CA -0.963 57.033 58.000 -0.006 0.000 1.108 36 F CB 0.385 39.377 39.000 -0.014 0.000 1.293 36 F HN 0.345 nan 8.300 nan 0.000 0.478 37 I N 7.168 127.586 120.570 -0.255 0.000 2.301 37 I HA 0.226 4.396 4.170 -0.000 0.000 0.292 37 I C -0.701 175.169 176.117 -0.411 0.000 1.046 37 I CA -0.671 60.484 61.300 -0.241 0.000 1.282 37 I CB 1.042 38.995 38.000 -0.078 0.000 1.409 37 I HN 0.219 nan 8.210 nan 0.000 0.484 38 V N 5.833 125.527 119.914 -0.366 0.000 2.384 38 V HA 0.499 4.618 4.120 -0.000 0.000 0.287 38 V C 0.697 176.743 176.094 -0.081 0.000 1.020 38 V CA -0.580 61.528 62.300 -0.320 0.000 0.850 38 V CB 1.482 33.093 31.823 -0.353 0.000 0.987 38 V HN 0.867 nan 8.190 nan 0.000 0.436 39 G N 2.344 111.131 108.800 -0.022 0.000 2.338 39 G HA2 0.563 4.523 3.960 -0.000 0.000 0.298 39 G HA3 0.563 4.523 3.960 -0.000 0.000 0.298 39 G C -0.386 174.577 174.900 0.104 0.000 1.140 39 G CA -0.134 45.055 45.100 0.149 0.000 0.860 39 G HN 0.666 nan 8.290 nan 0.000 0.470 40 T N -0.024 114.638 114.554 0.180 0.000 2.868 40 T HA 0.454 4.804 4.350 -0.000 0.000 0.306 40 T C -1.127 173.685 174.700 0.187 0.000 1.224 40 T CA -0.793 61.392 62.100 0.143 0.000 1.012 40 T CB 1.707 70.627 68.868 0.088 0.000 1.221 40 T HN 0.549 nan 8.240 nan 0.000 0.499 41 N N 1.761 120.593 118.700 0.220 0.000 2.558 41 N HA 0.561 5.301 4.740 -0.000 0.000 0.242 41 N C -0.250 175.413 175.510 0.254 0.000 0.979 41 N CA -0.486 52.712 53.050 0.246 0.000 0.931 41 N CB 1.105 39.786 38.487 0.323 0.000 1.122 41 N HN 0.693 nan 8.380 nan 0.000 0.508 42 A N 3.076 126.004 122.820 0.180 0.000 3.051 42 A HA 0.194 4.514 4.320 -0.000 0.000 0.257 42 A C 0.779 178.492 177.584 0.214 0.000 1.785 42 A CA 0.062 52.203 52.037 0.173 0.000 1.420 42 A CB -1.048 18.007 19.000 0.091 0.000 1.063 42 A HN 0.714 nan 8.150 nan 0.000 0.630 43 T N -3.547 111.172 114.554 0.274 0.000 3.275 43 T HA 0.258 4.608 4.350 -0.000 0.000 0.298 43 T C -0.488 174.354 174.700 0.236 0.000 0.988 43 T CA -0.194 62.040 62.100 0.223 0.000 0.936 43 T CB -0.197 68.786 68.868 0.191 0.000 1.159 43 T HN 0.369 nan 8.240 nan 0.000 0.519 44 Y N 2.351 122.745 120.300 0.157 0.000 2.544 44 Y HA 0.474 5.024 4.550 -0.000 0.000 0.347 44 Y C -3.223 172.804 175.900 0.212 0.000 1.089 44 Y CA -3.484 54.685 58.100 0.114 0.000 1.230 44 Y CB 1.283 39.868 38.460 0.207 0.000 1.101 44 Y HN 0.023 nan 8.280 nan 0.000 0.641 45 P HA 0.175 nan 4.420 nan 0.000 0.268 45 P C -2.185 175.058 177.300 -0.096 0.000 1.205 45 P CA -0.945 62.182 63.100 0.046 0.000 0.771 45 P CB 0.749 32.261 31.700 -0.312 0.000 0.858 46 P HA 0.100 nan 4.420 nan 0.000 0.262 46 P C 0.748 177.894 177.300 -0.257 0.000 1.304 46 P CA 0.242 63.261 63.100 -0.135 0.000 0.859 46 P CB 0.015 31.593 31.700 -0.204 0.000 1.310 47 F N 1.785 121.591 119.950 -0.240 0.000 2.084 47 F HA -0.025 4.502 4.527 -0.000 0.000 0.296 47 F C 1.446 177.146 175.800 -0.167 0.000 1.111 47 F CA 1.168 59.028 58.000 -0.234 0.000 1.224 47 F CB -0.233 38.563 39.000 -0.340 0.000 0.991 47 F HN -0.020 nan 8.300 nan 0.000 0.471 48 E N 0.007 120.306 120.200 0.166 0.000 2.335 48 E HA 0.437 4.787 4.350 -0.000 0.000 0.280 48 E C -1.293 175.452 176.600 0.242 0.000 0.918 48 E CA -0.756 55.668 56.400 0.039 0.000 0.765 48 E CB 1.612 31.346 29.700 0.057 0.000 1.218 48 E HN 0.164 nan 8.360 nan 0.000 0.425 49 F N -1.436 118.522 119.950 0.013 0.000 2.817 49 F HA 0.683 5.210 4.527 -0.000 0.000 0.317 49 F C -1.645 174.176 175.800 0.035 0.000 1.168 49 F CA -1.313 56.713 58.000 0.043 0.000 0.911 49 F CB 0.930 39.959 39.000 0.049 0.000 1.337 49 F HN 0.114 nan 8.300 nan 0.000 0.464 50 V N 2.358 122.411 119.914 0.232 0.000 2.370 50 V HA 0.305 4.425 4.120 -0.000 0.000 0.279 50 V C -0.483 175.719 176.094 0.180 0.000 1.029 50 V CA -0.512 61.852 62.300 0.106 0.000 0.870 50 V CB 0.854 32.734 31.823 0.096 0.000 0.984 50 V HN 0.837 nan 8.190 nan 0.000 0.451 51 D N 5.106 125.555 120.400 0.082 0.000 2.414 51 D HA 0.123 4.763 4.640 -0.000 0.000 0.259 51 D C 0.767 177.123 176.300 0.093 0.000 1.269 51 D CA -0.537 53.538 54.000 0.125 0.000 1.028 51 D CB 0.755 41.600 40.800 0.074 0.000 1.093 51 D HN 0.180 nan 8.370 nan 0.000 0.545 52 K N -0.677 119.773 120.400 0.084 0.000 2.486 52 K HA 0.038 4.358 4.320 -0.000 0.000 0.194 52 K C 1.734 178.357 176.600 0.039 0.000 1.033 52 K CA 0.278 56.600 56.287 0.059 0.000 1.004 52 K CB -0.048 32.484 32.500 0.054 0.000 0.798 52 K HN 0.429 nan 8.250 nan 0.000 0.495 53 R N -0.381 120.139 120.500 0.033 0.000 2.299 53 R HA 0.011 4.351 4.340 -0.000 0.000 0.197 53 R C 1.068 177.376 176.300 0.014 0.000 0.971 53 R CA 0.634 56.745 56.100 0.019 0.000 1.030 53 R CB 0.126 30.434 30.300 0.013 0.000 0.932 53 R HN 0.263 nan 8.270 nan 0.000 0.477 54 G N 1.069 109.881 108.800 0.019 0.000 2.143 54 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.249 54 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.249 54 G C -0.237 174.661 174.900 -0.002 0.000 0.981 54 G CA -0.162 44.945 45.100 0.013 0.000 0.665 54 G HN 0.203 nan 8.290 nan 0.000 0.528 55 E N -0.127 120.068 120.200 -0.009 0.000 2.277 55 E HA 0.510 4.860 4.350 -0.000 0.000 0.274 55 E C 0.535 177.101 176.600 -0.057 0.000 1.022 55 E CA -0.634 55.748 56.400 -0.030 0.000 0.853 55 E CB 1.915 31.599 29.700 -0.027 0.000 1.086 55 E HN 0.165 nan 8.360 nan 0.000 0.397 56 V N 3.220 123.087 119.914 -0.077 0.000 2.455 56 V HA 0.191 4.310 4.120 -0.000 0.000 0.273 56 V C 0.581 176.558 176.094 -0.196 0.000 1.045 56 V CA -0.364 61.860 62.300 -0.126 0.000 0.976 56 V CB 0.658 32.426 31.823 -0.092 0.000 0.993 56 V HN 0.461 nan 8.190 nan 0.000 0.475 57 V N 2.205 121.901 119.914 -0.364 0.000 3.155 57 V HA 1.173 5.293 4.120 -0.000 0.000 0.313 57 V C 0.117 175.732 176.094 -0.798 0.000 1.162 57 V CA 0.006 62.041 62.300 -0.441 0.000 1.048 57 V CB 1.622 33.276 31.823 -0.281 0.000 1.092 57 V HN 1.486 nan 8.190 nan 0.000 0.447 58 G N -0.168 108.009 108.800 -1.038 0.000 2.361 58 G HA2 0.113 4.073 3.960 -0.000 0.000 0.331 58 G HA3 0.113 4.073 3.960 -0.000 0.000 0.331 58 G C -0.550 173.307 174.900 -1.739 0.000 1.324 58 G CA -0.033 44.089 45.100 -1.632 0.000 0.984 58 G HN 1.538 nan 8.290 nan 0.000 0.586 59 F N 0.599 119.503 119.950 -1.743 0.000 2.095 59 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 59 F C 2.197 177.688 175.800 -0.515 0.000 1.104 59 F CA 2.740 60.068 58.000 -1.119 0.000 1.232 59 F CB 0.096 38.691 39.000 -0.675 0.000 0.987 59 F HN 0.387 nan 8.300 nan 0.000 0.475 60 D N 0.421 120.709 120.400 -0.188 0.000 2.178 60 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 60 D C 2.383 178.519 176.300 -0.275 0.000 0.980 60 D CA 1.133 55.036 54.000 -0.161 0.000 0.842 60 D CB -0.160 40.668 40.800 0.047 0.000 0.948 60 D HN 0.259 nan 8.370 nan 0.000 0.472 61 I N 1.047 121.431 120.570 -0.310 0.000 2.233 61 I HA -0.166 4.004 4.170 -0.000 0.000 0.243 61 I C 1.756 177.747 176.117 -0.210 0.000 1.093 61 I CA 1.075 62.234 61.300 -0.236 0.000 1.380 61 I CB -0.975 36.882 38.000 -0.238 0.000 1.067 61 I HN -0.096 nan 8.210 nan 0.000 0.413 62 D N 0.798 121.041 120.400 -0.262 0.000 2.144 62 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 62 D C 2.152 178.315 176.300 -0.228 0.000 0.984 62 D CA 0.877 54.783 54.000 -0.157 0.000 0.834 62 D CB -0.217 40.579 40.800 -0.007 0.000 0.955 62 D HN 0.163 nan 8.370 nan 0.000 0.465 63 L N 0.817 121.796 121.223 -0.408 0.000 2.017 63 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 63 L C 2.071 178.820 176.870 -0.202 0.000 1.073 63 L CA 1.895 56.503 54.840 -0.387 0.000 0.745 63 L CB -0.937 40.756 42.059 -0.611 0.000 0.894 63 L HN -0.016 nan 8.230 nan 0.000 0.432 64 A N -0.412 122.312 122.820 -0.160 0.000 1.940 64 A HA -0.277 4.042 4.320 -0.000 0.000 0.219 64 A C 2.553 180.165 177.584 0.045 0.000 1.176 64 A CA 1.991 54.025 52.037 -0.006 0.000 0.631 64 A CB -0.671 18.311 19.000 -0.029 0.000 0.814 64 A HN 0.529 nan 8.150 nan 0.000 0.446 65 R N -0.690 119.798 120.500 -0.021 0.000 2.075 65 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 65 R C 2.041 178.332 176.300 -0.014 0.000 1.126 65 R CA 1.327 57.425 56.100 -0.002 0.000 0.963 65 R CB -0.149 30.141 30.300 -0.018 0.000 0.858 65 R HN 0.492 nan 8.270 nan 0.000 0.435 66 E N 0.483 120.655 120.200 -0.046 0.000 2.077 66 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 66 E C 2.018 178.585 176.600 -0.056 0.000 0.989 66 E CA 1.194 57.565 56.400 -0.049 0.000 0.800 66 E CB -0.088 29.573 29.700 -0.065 0.000 0.746 66 E HN 0.438 nan 8.360 nan 0.000 0.452 67 I N 1.325 121.859 120.570 -0.060 0.000 2.202 67 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 67 I C 2.721 178.731 176.117 -0.177 0.000 1.091 67 I CA 1.361 62.596 61.300 -0.108 0.000 1.368 67 I CB -0.407 37.544 38.000 -0.083 0.000 1.058 67 I HN 0.078 nan 8.210 nan 0.000 0.410 68 S N 1.365 117.017 115.700 -0.081 0.000 2.370 68 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 68 S C 1.859 176.415 174.600 -0.073 0.000 1.033 68 S CA 1.647 59.808 58.200 -0.065 0.000 1.011 68 S CB -0.642 62.645 63.200 0.145 0.000 0.852 68 S HN 0.397 nan 8.310 nan 0.000 0.457 69 N N 2.095 120.767 118.700 -0.046 0.000 2.120 69 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 69 N C 1.682 177.156 175.510 -0.059 0.000 1.024 69 N CA 1.326 54.351 53.050 -0.041 0.000 0.852 69 N CB -0.359 38.112 38.487 -0.028 0.000 1.003 69 N HN 0.446 nan 8.380 nan 0.000 0.424 70 K N 0.948 121.301 120.400 -0.077 0.000 2.097 70 K HA 0.023 4.342 4.320 -0.000 0.000 0.206 70 K C 1.967 178.506 176.600 -0.102 0.000 1.049 70 K CA 0.509 56.748 56.287 -0.080 0.000 0.933 70 K CB -0.399 32.053 32.500 -0.080 0.000 0.717 70 K HN 0.292 nan 8.250 nan 0.000 0.442 71 L N -0.002 121.128 121.223 -0.156 0.000 2.478 71 L HA 0.037 4.377 4.340 -0.000 0.000 0.223 71 L C 1.000 177.804 176.870 -0.110 0.000 1.140 71 L CA 0.518 55.254 54.840 -0.174 0.000 0.842 71 L CB -0.551 41.314 42.059 -0.323 0.000 0.953 71 L HN 0.341 nan 8.230 nan 0.000 0.452 72 G N 1.119 109.871 108.800 -0.080 0.000 2.246 72 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.273 72 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.273 72 G C 0.043 174.924 174.900 -0.032 0.000 1.055 72 G CA 0.264 45.336 45.100 -0.046 0.000 0.851 72 G HN 0.402 nan 8.290 nan 0.000 0.500 73 K N -0.690 119.692 120.400 -0.029 0.000 2.400 73 K HA 0.642 4.961 4.320 -0.000 0.000 0.246 73 K C -0.217 176.409 176.600 0.044 0.000 0.995 73 K CA -0.757 55.539 56.287 0.014 0.000 0.840 73 K CB 1.536 34.057 32.500 0.035 0.000 1.293 73 K HN 0.042 nan 8.250 nan 0.000 0.445 74 T N 2.002 116.592 114.554 0.061 0.000 2.771 74 T HA 0.186 4.536 4.350 -0.000 0.000 0.291 74 T C -0.429 174.328 174.700 0.094 0.000 0.954 74 T CA -0.544 61.591 62.100 0.059 0.000 1.045 74 T CB 0.352 69.242 68.868 0.036 0.000 0.917 74 T HN 0.249 nan 8.240 nan 0.000 0.484 75 L N 3.724 125.001 121.223 0.091 0.000 2.410 75 L HA 0.372 4.712 4.340 -0.000 0.000 0.273 75 L C -0.120 176.765 176.870 0.024 0.000 1.152 75 L CA 0.219 55.114 54.840 0.091 0.000 0.855 75 L CB 0.439 42.543 42.059 0.075 0.000 1.129 75 L HN 0.505 nan 8.230 nan 0.000 0.463 76 D N 4.076 124.466 120.400 -0.017 0.000 2.421 76 D HA 0.254 4.894 4.640 -0.000 0.000 0.254 76 D C -1.241 175.018 176.300 -0.069 0.000 1.238 76 D CA -0.261 53.718 54.000 -0.036 0.000 0.919 76 D CB 1.209 41.996 40.800 -0.023 0.000 1.152 76 D HN 0.270 nan 8.370 nan 0.000 0.552 77 V N 5.092 124.969 119.914 -0.062 0.000 2.432 77 V HA 0.430 4.550 4.120 -0.000 0.000 0.271 77 V C 0.667 176.724 176.094 -0.062 0.000 1.046 77 V CA -0.260 62.000 62.300 -0.066 0.000 0.945 77 V CB 0.857 32.641 31.823 -0.065 0.000 0.992 77 V HN 0.350 nan 8.190 nan 0.000 0.471 78 R N 3.605 124.081 120.500 -0.040 0.000 2.599 78 R HA 0.525 4.864 4.340 -0.000 0.000 0.295 78 R C -0.727 175.472 176.300 -0.168 0.000 0.963 78 R CA -0.725 55.303 56.100 -0.120 0.000 0.883 78 R CB 2.454 32.709 30.300 -0.075 0.000 1.171 78 R HN 0.700 nan 8.270 nan 0.000 0.450 79 E N 2.384 122.379 120.200 -0.343 0.000 2.266 79 E HA 0.384 4.734 4.350 -0.000 0.000 0.277 79 E C -0.971 175.297 176.600 -0.553 0.000 1.018 79 E CA -0.123 56.125 56.400 -0.253 0.000 0.840 79 E CB 1.092 30.704 29.700 -0.147 0.000 1.082 79 E HN 0.248 nan 8.360 nan 0.000 0.395 80 F N -0.245 119.706 119.950 0.002 0.000 2.645 80 F HA 0.218 4.745 4.527 -0.000 0.000 0.310 80 F C 0.183 175.998 175.800 0.024 0.000 1.102 80 F CA -1.038 56.959 58.000 -0.005 0.000 0.952 80 F CB 1.631 40.608 39.000 -0.039 0.000 1.326 80 F HN 0.219 nan 8.300 nan 0.000 0.456 81 S N 1.674 117.509 115.700 0.225 0.000 2.558 81 S HA -0.053 4.416 4.470 -0.000 0.000 0.291 81 S C 0.927 175.627 174.600 0.166 0.000 1.306 81 S CA -0.255 58.052 58.200 0.178 0.000 1.056 81 S CB 0.071 63.350 63.200 0.131 0.000 0.836 81 S HN 0.624 nan 8.310 nan 0.000 0.504 82 F N 2.461 122.434 119.950 0.039 0.000 2.120 82 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 82 F C 1.625 177.387 175.800 -0.063 0.000 1.095 82 F CA 1.800 59.768 58.000 -0.053 0.000 1.249 82 F CB -0.101 38.818 39.000 -0.135 0.000 0.995 82 F HN 0.528 nan 8.300 nan 0.000 0.480 83 D N 0.017 120.440 120.400 0.038 0.000 2.378 83 D HA 0.018 4.658 4.640 -0.000 0.000 0.227 83 D C 1.793 178.018 176.300 -0.125 0.000 1.012 83 D CA 0.958 54.931 54.000 -0.045 0.000 0.905 83 D CB -0.124 40.715 40.800 0.065 0.000 0.895 83 D HN 0.409 nan 8.370 nan 0.000 0.532 84 A N -0.481 122.260 122.820 -0.131 0.000 2.303 84 A HA 0.182 4.502 4.320 -0.000 0.000 0.217 84 A C 2.030 179.426 177.584 -0.313 0.000 1.205 84 A CA -0.192 51.755 52.037 -0.150 0.000 0.875 84 A CB -0.023 18.964 19.000 -0.022 0.000 0.910 84 A HN 0.128 nan 8.150 nan 0.000 0.501 85 L N -0.075 120.916 121.223 -0.387 0.000 2.017 85 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 85 L C 2.231 178.862 176.870 -0.399 0.000 1.073 85 L CA 0.962 55.523 54.840 -0.466 0.000 0.745 85 L CB -0.421 41.366 42.059 -0.453 0.000 0.894 85 L HN 0.287 nan 8.230 nan 0.000 0.432 86 I N -0.366 119.996 120.570 -0.347 0.000 2.179 86 I HA -0.277 3.892 4.170 -0.000 0.000 0.242 86 I C 2.550 178.537 176.117 -0.216 0.000 1.088 86 I CA 1.387 62.539 61.300 -0.246 0.000 1.357 86 I CB -1.049 36.830 38.000 -0.202 0.000 1.051 86 I HN 0.237 nan 8.210 nan 0.000 0.409 87 L N 1.351 122.445 121.223 -0.215 0.000 2.013 87 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 87 L C 2.030 178.772 176.870 -0.214 0.000 1.073 87 L CA 2.070 56.800 54.840 -0.184 0.000 0.753 87 L CB -0.894 41.073 42.059 -0.153 0.000 0.890 87 L HN 0.225 nan 8.230 nan 0.000 0.432 88 N N -1.169 117.354 118.700 -0.295 0.000 2.166 88 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 88 N C 1.668 177.026 175.510 -0.253 0.000 1.019 88 N CA 1.361 54.213 53.050 -0.330 0.000 0.856 88 N CB -0.297 37.807 38.487 -0.638 0.000 0.993 88 N HN 0.296 nan 8.380 nan 0.000 0.426 89 L N 1.457 122.534 121.223 -0.243 0.000 2.017 89 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 89 L C 1.654 178.452 176.870 -0.121 0.000 1.073 89 L CA 1.787 56.541 54.840 -0.143 0.000 0.745 89 L CB -0.256 41.726 42.059 -0.129 0.000 0.894 89 L HN 0.040 nan 8.230 nan 0.000 0.432 90 K N -0.980 119.313 120.400 -0.178 0.000 2.097 90 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 90 K C 1.953 178.295 176.600 -0.430 0.000 1.050 90 K CA 1.457 57.601 56.287 -0.239 0.000 0.938 90 K CB -0.128 32.267 32.500 -0.174 0.000 0.718 90 K HN 0.498 nan 8.250 nan 0.000 0.442 91 Q N -0.239 119.376 119.800 -0.309 0.000 2.482 91 Q HA -0.050 4.290 4.340 -0.000 0.000 0.209 91 Q C -0.586 175.277 176.000 -0.229 0.000 0.961 91 Q CA 0.220 55.855 55.803 -0.279 0.000 0.945 91 Q CB 0.163 28.809 28.738 -0.154 0.000 1.012 91 Q HN 0.330 nan 8.270 nan 0.000 0.515 92 H N -2.163 116.875 119.070 -0.053 0.000 2.899 92 H HA -0.172 4.383 4.556 -0.000 0.000 0.282 92 H C 0.930 176.237 175.328 -0.035 0.000 1.198 92 H CA 1.047 57.072 56.048 -0.038 0.000 1.140 92 H CB -1.190 28.561 29.762 -0.018 0.000 1.317 92 H HN 0.220 nan 8.280 nan 0.000 0.375 93 R N 0.668 121.183 120.500 0.023 0.000 2.153 93 R HA 0.200 4.540 4.340 -0.000 0.000 0.218 93 R C 1.523 177.836 176.300 0.021 0.000 1.072 93 R CA 1.380 57.491 56.100 0.019 0.000 0.990 93 R CB 0.453 30.745 30.300 -0.013 0.000 0.889 93 R HN 0.618 nan 8.270 nan 0.000 0.452 94 I N -3.743 116.810 120.570 -0.028 0.000 3.002 94 I HA 0.400 4.570 4.170 -0.000 0.000 0.310 94 I C -0.399 175.698 176.117 -0.035 0.000 1.087 94 I CA -0.861 60.413 61.300 -0.043 0.000 1.017 94 I CB 2.530 40.471 38.000 -0.099 0.000 1.226 94 I HN -0.222 nan 8.210 nan 0.000 0.443 95 D N 2.293 122.646 120.400 -0.079 0.000 2.301 95 D HA 0.318 4.958 4.640 -0.000 0.000 0.206 95 D C 0.504 176.799 176.300 -0.009 0.000 0.979 95 D CA 0.768 54.757 54.000 -0.017 0.000 0.874 95 D CB 1.094 41.918 40.800 0.041 0.000 0.968 95 D HN 0.683 nan 8.370 nan 0.000 0.510 96 A N 0.149 122.884 122.820 -0.141 0.000 2.594 96 A HA 0.531 4.851 4.320 -0.000 0.000 0.295 96 A C -1.319 176.204 177.584 -0.102 0.000 1.071 96 A CA -0.557 51.440 52.037 -0.066 0.000 0.685 96 A CB 1.753 20.774 19.000 0.034 0.000 1.285 96 A HN -0.112 nan 8.150 nan 0.000 0.405 97 V N 2.005 121.895 119.914 -0.039 0.000 2.370 97 V HA 0.505 4.625 4.120 -0.000 0.000 0.283 97 V C -0.636 175.478 176.094 0.034 0.000 1.023 97 V CA -0.032 62.248 62.300 -0.035 0.000 0.857 97 V CB 0.825 32.611 31.823 -0.063 0.000 0.985 97 V HN 0.607 nan 8.190 nan 0.000 0.443 98 I N 4.250 124.840 120.570 0.033 0.000 2.476 98 I HA 0.417 4.587 4.170 -0.000 0.000 0.281 98 I C 0.161 176.347 176.117 0.115 0.000 1.040 98 I CA 0.031 61.376 61.300 0.075 0.000 1.094 98 I CB 1.928 39.916 38.000 -0.021 0.000 1.219 98 I HN 0.574 nan 8.210 nan 0.000 0.450 99 T N 3.364 118.037 114.554 0.199 0.000 4.041 99 T HA 0.273 4.623 4.350 -0.000 0.000 0.316 99 T C 0.831 175.736 174.700 0.343 0.000 0.919 99 T CA 0.381 62.636 62.100 0.260 0.000 0.994 99 T CB -0.210 68.806 68.868 0.248 0.000 1.154 99 T HN 1.000 nan 8.240 nan 0.000 0.475 100 G N 2.917 111.791 108.800 0.124 0.000 2.305 100 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.287 100 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.287 100 G C 0.047 175.142 174.900 0.325 0.000 1.036 100 G CA 0.730 45.639 45.100 -0.318 0.000 0.887 100 G HN 0.683 nan 8.290 nan 0.000 0.505 101 M N 1.379 121.198 119.600 0.365 0.000 2.162 101 M HA 0.481 4.961 4.480 -0.000 0.000 0.356 101 M C 0.596 177.058 176.300 0.270 0.000 1.303 101 M CA -0.296 55.232 55.300 0.381 0.000 1.116 101 M CB 0.510 33.299 32.600 0.315 0.000 1.632 101 M HN 0.138 nan 8.290 nan 0.000 0.469 102 S N 5.718 121.551 115.700 0.222 0.000 2.549 102 S HA 0.289 4.759 4.470 -0.000 0.000 0.279 102 S C -0.019 174.621 174.600 0.066 0.000 1.321 102 S CA -0.464 57.782 58.200 0.077 0.000 1.054 102 S CB 0.106 63.387 63.200 0.135 0.000 0.899 102 S HN 0.643 nan 8.310 nan 0.000 0.497 103 I N 3.998 124.571 120.570 0.006 0.000 2.406 103 I HA 0.115 4.285 4.170 -0.000 0.000 0.293 103 I C 0.865 176.990 176.117 0.013 0.000 1.101 103 I CA -0.071 61.245 61.300 0.027 0.000 1.334 103 I CB -0.180 37.835 38.000 0.024 0.000 1.421 103 I HN 0.585 nan 8.210 nan 0.000 0.513 104 T N 2.911 117.491 114.554 0.043 0.000 2.885 104 T HA 0.404 4.754 4.350 -0.000 0.000 0.285 104 T C -2.042 172.690 174.700 0.052 0.000 1.019 104 T CA -2.162 59.967 62.100 0.047 0.000 1.010 104 T CB 2.140 71.044 68.868 0.060 0.000 1.022 104 T HN 0.145 nan 8.240 nan 0.000 0.466 105 P HA -0.159 nan 4.420 nan 0.000 0.216 105 P C 1.859 179.161 177.300 0.004 0.000 1.150 105 P CA 1.104 64.214 63.100 0.016 0.000 0.843 105 P CB 0.025 31.688 31.700 -0.063 0.000 0.787 106 S N -0.949 114.753 115.700 0.004 0.000 2.353 106 S HA -0.211 4.259 4.470 -0.000 0.000 0.222 106 S C 1.995 176.605 174.600 0.017 0.000 1.035 106 S CA 1.382 59.587 58.200 0.008 0.000 1.025 106 S CB -0.495 62.718 63.200 0.020 0.000 0.902 106 S HN 0.017 nan 8.310 nan 0.000 0.440 107 R N 0.174 120.693 120.500 0.031 0.000 2.092 107 R HA 0.098 4.438 4.340 -0.000 0.000 0.231 107 R C 2.197 178.514 176.300 0.027 0.000 1.119 107 R CA 1.237 57.356 56.100 0.031 0.000 0.970 107 R CB -0.360 29.970 30.300 0.048 0.000 0.864 107 R HN 0.416 nan 8.270 nan 0.000 0.440 108 L N 0.348 121.591 121.223 0.033 0.000 2.456 108 L HA -0.106 4.234 4.340 -0.000 0.000 0.224 108 L C 1.745 178.629 176.870 0.024 0.000 1.148 108 L CA 0.786 55.647 54.840 0.035 0.000 0.825 108 L CB -0.094 41.992 42.059 0.045 0.000 0.937 108 L HN -0.032 nan 8.230 nan 0.000 0.450 109 K N -0.113 120.296 120.400 0.014 0.000 2.366 109 K HA -0.048 4.272 4.320 -0.000 0.000 0.198 109 K C 1.685 178.287 176.600 0.004 0.000 1.044 109 K CA 0.826 57.117 56.287 0.006 0.000 0.973 109 K CB 0.192 32.691 32.500 -0.001 0.000 0.767 109 K HN 0.310 nan 8.250 nan 0.000 0.475 110 E N -0.784 119.418 120.200 0.004 0.000 2.364 110 E HA 0.207 4.557 4.350 -0.000 0.000 0.203 110 E C 0.274 176.872 176.600 -0.003 0.000 0.888 110 E CA 0.218 56.615 56.400 -0.006 0.000 0.989 110 E CB 0.644 30.335 29.700 -0.014 0.000 0.985 110 E HN 0.220 nan 8.360 nan 0.000 0.499 111 I N -2.285 118.290 120.570 0.007 0.000 3.191 111 I HA 0.400 4.570 4.170 -0.000 0.000 0.313 111 I C -1.100 175.036 176.117 0.032 0.000 1.193 111 I CA -1.283 60.026 61.300 0.015 0.000 0.968 111 I CB 1.669 39.672 38.000 0.005 0.000 1.262 111 I HN -0.235 nan 8.210 nan 0.000 0.456 112 L N 2.791 124.039 121.223 0.042 0.000 2.334 112 L HA 0.566 4.906 4.340 -0.000 0.000 0.277 112 L C -0.435 176.476 176.870 0.069 0.000 1.075 112 L CA -0.310 54.562 54.840 0.054 0.000 0.804 112 L CB 1.296 43.388 42.059 0.056 0.000 1.174 112 L HN 0.515 nan 8.230 nan 0.000 0.438 113 M N 4.403 124.051 119.600 0.080 0.000 2.204 113 M HA 0.425 4.905 4.480 -0.000 0.000 0.293 113 M C -1.192 175.180 176.300 0.120 0.000 0.994 113 M CA -0.507 54.857 55.300 0.107 0.000 0.925 113 M CB 2.542 35.203 32.600 0.102 0.000 1.577 113 M HN 0.348 nan 8.290 nan 0.000 0.439 114 I N 5.509 126.174 120.570 0.157 0.000 2.304 114 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 114 I C -2.086 174.174 176.117 0.238 0.000 1.018 114 I CA -1.597 59.806 61.300 0.171 0.000 1.260 114 I CB 0.842 38.941 38.000 0.165 0.000 1.390 114 I HN 0.316 nan 8.210 nan 0.000 0.475 115 P HA 0.072 nan 4.420 nan 0.000 0.271 115 P C -0.622 176.843 177.300 0.275 0.000 1.216 115 P CA 0.201 63.399 63.100 0.163 0.000 0.776 115 P CB 0.281 32.037 31.700 0.094 0.000 0.881 116 Y N 0.558 121.004 120.300 0.243 0.000 2.515 116 Y HA 0.515 5.065 4.550 -0.000 0.000 0.267 116 Y C -0.725 175.419 175.900 0.407 0.000 1.058 116 Y CA -0.601 57.674 58.100 0.291 0.000 1.231 116 Y CB 0.305 38.945 38.460 0.299 0.000 1.350 116 Y HN 0.245 nan 8.280 nan 0.000 0.554 117 Y N 1.024 121.271 120.300 -0.087 0.000 2.558 117 Y HA 0.598 5.148 4.550 -0.000 0.000 0.333 117 Y C -0.204 175.765 175.900 0.114 0.000 1.125 117 Y CA -0.530 57.585 58.100 0.024 0.000 1.039 117 Y CB 1.732 40.173 38.460 -0.031 0.000 1.331 117 Y HN 0.649 nan 8.280 nan 0.000 0.456 118 G N 3.858 112.213 108.800 -0.743 0.000 2.650 118 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.686 118 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.686 118 G C -1.505 173.271 174.900 -0.206 0.000 1.205 118 G CA -0.887 43.942 45.100 -0.452 0.000 0.781 118 G HN 0.611 nan 8.290 nan 0.000 0.648 119 E N 0.929 121.048 120.200 -0.134 0.000 2.354 119 E HA 0.198 4.548 4.350 -0.000 0.000 0.269 119 E C 0.752 177.293 176.600 -0.099 0.000 1.036 119 E CA -0.124 56.217 56.400 -0.098 0.000 0.876 119 E CB 0.947 30.598 29.700 -0.081 0.000 1.009 119 E HN 0.554 nan 8.360 nan 0.000 0.416 120 E N 1.934 122.060 120.200 -0.122 0.000 2.376 120 E HA 0.142 4.492 4.350 -0.000 0.000 0.266 120 E C -0.191 176.280 176.600 -0.216 0.000 1.009 120 E CA 0.198 56.496 56.400 -0.171 0.000 0.902 120 E CB 0.586 30.182 29.700 -0.174 0.000 0.972 120 E HN 0.291 nan 8.360 nan 0.000 0.439 121 I N 3.691 124.099 120.570 -0.270 0.000 2.437 121 I HA 0.146 4.316 4.170 -0.000 0.000 0.279 121 I C 0.559 176.487 176.117 -0.315 0.000 1.028 121 I CA -0.195 60.940 61.300 -0.275 0.000 1.142 121 I CB 0.811 38.670 38.000 -0.234 0.000 1.266 121 I HN 0.402 nan 8.210 nan 0.000 0.461 122 K N 4.376 124.535 120.400 -0.402 0.000 2.402 122 K HA 0.210 4.530 4.320 -0.000 0.000 0.203 122 K C 0.115 176.621 176.600 -0.157 0.000 1.077 122 K CA -0.038 55.857 56.287 -0.654 0.000 1.051 122 K CB 0.653 32.482 32.500 -1.119 0.000 0.907 122 K HN 0.645 nan 8.250 nan 0.000 0.554 123 H N -0.960 117.992 119.070 -0.195 0.000 3.017 123 H HA 0.458 5.014 4.556 -0.000 0.000 0.346 123 H C -1.478 173.790 175.328 -0.100 0.000 1.286 123 H CA -0.894 55.086 56.048 -0.113 0.000 1.120 123 H CB 1.045 30.755 29.762 -0.087 0.000 1.860 123 H HN -0.148 nan 8.280 nan 0.000 0.542 124 L N 0.830 122.001 121.223 -0.087 0.000 2.283 124 L HA 0.569 4.909 4.340 -0.000 0.000 0.259 124 L C -0.557 176.326 176.870 0.022 0.000 1.027 124 L CA -1.489 53.277 54.840 -0.124 0.000 0.828 124 L CB 2.491 44.498 42.059 -0.088 0.000 1.380 124 L HN 0.352 nan 8.230 nan 0.000 0.425 125 V N 2.223 122.132 119.914 -0.008 0.000 2.357 125 V HA 0.313 4.433 4.120 -0.000 0.000 0.284 125 V C -0.314 175.798 176.094 0.031 0.000 1.018 125 V CA -0.475 61.846 62.300 0.035 0.000 0.841 125 V CB 1.655 33.476 31.823 -0.003 0.000 0.991 125 V HN 0.380 nan 8.190 nan 0.000 0.437 126 L N 6.885 128.159 121.223 0.085 0.000 2.290 126 L HA 0.567 4.907 4.340 -0.000 0.000 0.284 126 L C -0.290 176.633 176.870 0.089 0.000 1.078 126 L CA 0.539 55.449 54.840 0.116 0.000 0.815 126 L CB 1.306 43.484 42.059 0.198 0.000 1.162 126 L HN 0.471 nan 8.230 nan 0.000 0.435 127 V N 6.257 126.183 119.914 0.020 0.000 2.604 127 V HA 0.664 4.784 4.120 -0.000 0.000 0.305 127 V C -0.515 175.548 176.094 -0.052 0.000 1.043 127 V CA -0.494 61.705 62.300 -0.168 0.000 0.888 127 V CB 1.309 33.020 31.823 -0.187 0.000 0.995 127 V HN 0.702 nan 8.190 nan 0.000 0.429 128 F N 0.994 120.891 119.950 -0.087 0.000 2.741 128 F HA 0.653 5.179 4.527 -0.000 0.000 0.311 128 F C -0.938 174.835 175.800 -0.046 0.000 1.149 128 F CA -1.326 56.626 58.000 -0.080 0.000 0.930 128 F CB 1.852 40.807 39.000 -0.075 0.000 1.312 128 F HN 0.285 nan 8.300 nan 0.000 0.450 129 K N 1.722 122.235 120.400 0.188 0.000 2.240 129 K HA 0.583 4.903 4.320 -0.000 0.000 0.271 129 K C 0.400 177.125 176.600 0.208 0.000 1.018 129 K CA 0.471 56.825 56.287 0.111 0.000 0.874 129 K CB 1.018 33.555 32.500 0.063 0.000 1.098 129 K HN 1.227 nan 8.250 nan 0.000 0.458 130 G N 3.130 112.035 108.800 0.175 0.000 2.498 130 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.251 130 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.251 130 G C -0.918 174.148 174.900 0.277 0.000 1.170 130 G CA -0.512 44.693 45.100 0.174 0.000 0.944 130 G HN 0.594 nan 8.290 nan 0.000 0.567 131 E N 1.389 121.685 120.200 0.160 0.000 2.313 131 E HA 0.507 4.857 4.350 -0.000 0.000 0.272 131 E C -0.170 176.390 176.600 -0.066 0.000 1.038 131 E CA -0.543 55.911 56.400 0.090 0.000 0.863 131 E CB 1.450 31.166 29.700 0.027 0.000 1.060 131 E HN 0.493 nan 8.360 nan 0.000 0.402 132 N N 2.009 120.580 118.700 -0.214 0.000 2.653 132 N HA 0.034 4.774 4.740 -0.000 0.000 0.261 132 N C 0.178 175.527 175.510 -0.268 0.000 1.216 132 N CA -0.185 52.602 53.050 -0.438 0.000 0.784 132 N CB 0.935 38.669 38.487 -1.255 0.000 1.327 132 N HN 0.399 nan 8.380 nan 0.000 0.539 133 K N 0.551 120.813 120.400 -0.229 0.000 2.057 133 K HA -0.012 4.308 4.320 -0.000 0.000 0.206 133 K C -0.295 176.016 176.600 -0.482 0.000 1.050 133 K CA 1.097 57.172 56.287 -0.354 0.000 0.935 133 K CB 0.148 32.383 32.500 -0.442 0.000 0.715 133 K HN 0.497 nan 8.250 nan 0.000 0.439 134 H N -0.034 118.999 119.070 -0.062 0.000 2.645 134 H HA 0.176 4.732 4.556 -0.000 0.000 0.257 134 H C -2.211 173.095 175.328 -0.036 0.000 1.269 134 H CA -2.067 53.953 56.048 -0.046 0.000 1.409 134 H CB 1.586 31.315 29.762 -0.055 0.000 1.434 134 H HN 0.120 nan 8.280 nan 0.000 0.505 135 P HA -0.133 nan 4.420 nan 0.000 0.216 135 P C 0.400 177.820 177.300 0.199 0.000 1.150 135 P CA 1.229 64.395 63.100 0.109 0.000 0.843 135 P CB 0.636 32.394 31.700 0.096 0.000 0.787 136 L N -0.917 120.383 121.223 0.129 0.000 2.322 136 L HA 0.475 4.815 4.340 -0.000 0.000 0.269 136 L C -2.188 174.686 176.870 0.008 0.000 1.012 136 L CA -2.603 52.294 54.840 0.095 0.000 0.815 136 L CB 1.490 43.608 42.059 0.098 0.000 1.295 136 L HN -0.229 nan 8.230 nan 0.000 0.438 137 P HA 0.197 nan 4.420 nan 0.000 0.276 137 P C 0.435 177.733 177.300 -0.004 0.000 1.252 137 P CA -0.490 62.610 63.100 -0.000 0.000 0.802 137 P CB 1.027 32.712 31.700 -0.026 0.000 1.035 138 L N 0.242 121.522 121.223 0.096 0.000 2.376 138 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 138 L C 2.297 179.237 176.870 0.116 0.000 1.133 138 L CA 1.560 56.529 54.840 0.215 0.000 0.816 138 L CB -1.268 40.913 42.059 0.203 0.000 0.933 138 L HN 0.492 nan 8.230 nan 0.000 0.449 139 T N -2.463 112.094 114.554 0.005 0.000 2.929 139 T HA -0.256 4.094 4.350 -0.000 0.000 0.271 139 T C 1.726 176.373 174.700 -0.088 0.000 1.085 139 T CA 1.236 63.323 62.100 -0.021 0.000 1.125 139 T CB -0.320 68.527 68.868 -0.035 0.000 0.874 139 T HN 0.597 nan 8.240 nan 0.000 0.494 140 Q N 0.051 119.705 119.800 -0.242 0.000 2.224 140 Q HA -0.051 4.289 4.340 -0.000 0.000 0.203 140 Q C -0.136 175.649 176.000 -0.359 0.000 0.970 140 Q CA 0.450 56.033 55.803 -0.367 0.000 0.865 140 Q CB -0.557 27.854 28.738 -0.546 0.000 0.922 140 Q HN 0.615 nan 8.270 nan 0.000 0.445 141 Y N 1.889 122.189 120.300 0.000 0.000 2.319 141 Y HA 0.151 4.701 4.550 -0.000 0.000 0.328 141 Y C 1.358 177.249 175.900 -0.015 0.000 1.133 141 Y CA -0.640 57.461 58.100 0.001 0.000 1.265 141 Y CB 0.889 39.362 38.460 0.022 0.000 1.218 141 Y HN 0.125 nan 8.280 nan 0.000 0.508 142 R N 0.267 120.833 120.500 0.111 0.000 2.120 142 R HA -0.016 4.324 4.340 -0.000 0.000 0.234 142 R C -0.147 176.121 176.300 -0.054 0.000 1.123 142 R CA 1.189 57.269 56.100 -0.034 0.000 0.975 142 R CB -0.336 29.936 30.300 -0.046 0.000 0.866 142 R HN 0.517 nan 8.270 nan 0.000 0.446 143 S N -1.507 114.259 115.700 0.109 0.000 2.547 143 S HA 0.605 5.074 4.470 -0.000 0.000 0.270 143 S C -1.031 173.663 174.600 0.157 0.000 1.150 143 S CA -1.046 57.265 58.200 0.185 0.000 0.850 143 S CB 2.282 65.600 63.200 0.197 0.000 1.118 143 S HN -0.080 nan 8.310 nan 0.000 0.461 144 V N 1.557 121.560 119.914 0.149 0.000 2.443 144 V HA 0.783 4.903 4.120 -0.000 0.000 0.293 144 V C 0.475 176.632 176.094 0.105 0.000 1.021 144 V CA -0.463 61.885 62.300 0.081 0.000 0.848 144 V CB 1.063 32.934 31.823 0.080 0.000 0.998 144 V HN 1.279 nan 8.190 nan 0.000 0.424 145 A N 4.369 127.256 122.820 0.111 0.000 2.401 145 A HA 0.780 5.100 4.320 -0.000 0.000 0.259 145 A C -0.382 177.289 177.584 0.146 0.000 1.103 145 A CA -0.189 51.974 52.037 0.211 0.000 0.789 145 A CB 1.126 20.231 19.000 0.175 0.000 1.035 145 A HN 1.032 nan 8.150 nan 0.000 0.491 146 V N 2.064 122.104 119.914 0.209 0.000 3.204 146 V HA 0.368 4.488 4.120 -0.000 0.000 0.298 146 V C -0.768 175.421 176.094 0.159 0.000 1.328 146 V CA -0.663 61.711 62.300 0.122 0.000 1.035 146 V CB 2.199 34.059 31.823 0.062 0.000 1.095 146 V HN 1.084 nan 8.190 nan 0.000 0.442 147 Q N 2.120 121.978 119.800 0.096 0.000 2.279 147 Q HA 0.389 4.729 4.340 -0.000 0.000 0.256 147 Q C -0.300 175.743 176.000 0.073 0.000 0.937 147 Q CA -0.293 55.569 55.803 0.098 0.000 0.933 147 Q CB 1.222 29.994 28.738 0.057 0.000 1.189 147 Q HN 0.868 nan 8.270 nan 0.000 0.417 148 T N 2.967 117.563 114.554 0.069 0.000 2.933 148 T HA 0.156 4.506 4.350 -0.000 0.000 0.306 148 T C 1.026 175.771 174.700 0.076 0.000 1.045 148 T CA 1.100 63.232 62.100 0.053 0.000 1.143 148 T CB 0.278 69.165 68.868 0.032 0.000 1.003 148 T HN 0.998 nan 8.240 nan 0.000 0.540 149 G N 2.483 111.350 108.800 0.111 0.000 2.179 149 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 149 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 149 G C 0.346 175.420 174.900 0.291 0.000 0.977 149 G CA 0.362 45.567 45.100 0.176 0.000 0.641 149 G HN 1.161 nan 8.290 nan 0.000 0.533 150 T N -3.162 111.513 114.554 0.202 0.000 2.902 150 T HA 0.545 4.894 4.350 -0.000 0.000 0.280 150 T C 0.980 175.810 174.700 0.217 0.000 0.992 150 T CA 0.062 62.257 62.100 0.158 0.000 1.015 150 T CB 1.803 70.655 68.868 -0.028 0.000 1.044 150 T HN 0.562 nan 8.240 nan 0.000 0.520 151 Y N 1.751 122.123 120.300 0.119 0.000 2.181 151 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 151 Y C 2.865 178.777 175.900 0.021 0.000 1.146 151 Y CA 2.159 60.296 58.100 0.062 0.000 1.164 151 Y CB -0.455 37.994 38.460 -0.019 0.000 0.982 151 Y HN 0.774 nan 8.280 nan 0.000 0.515 152 Q N 0.617 120.371 119.800 -0.078 0.000 2.135 152 Q HA -0.289 4.051 4.340 -0.000 0.000 0.204 152 Q C 1.982 177.952 176.000 -0.051 0.000 0.981 152 Q CA 2.111 57.859 55.803 -0.093 0.000 0.856 152 Q CB -0.946 27.776 28.738 -0.027 0.000 0.902 152 Q HN 0.755 nan 8.270 nan 0.000 0.425 153 E N 1.070 121.254 120.200 -0.027 0.000 2.058 153 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 153 E C 2.049 178.622 176.600 -0.045 0.000 0.997 153 E CA 1.298 57.691 56.400 -0.012 0.000 0.801 153 E CB -0.158 29.558 29.700 0.027 0.000 0.746 153 E HN 0.453 nan 8.360 nan 0.000 0.450 154 A N 0.464 123.246 122.820 -0.063 0.000 1.908 154 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 154 A C 2.090 179.581 177.584 -0.156 0.000 1.181 154 A CA 1.658 53.659 52.037 -0.061 0.000 0.627 154 A CB -1.073 17.946 19.000 0.032 0.000 0.818 154 A HN 0.610 nan 8.150 nan 0.000 0.445 155 Y N 0.699 120.722 120.300 -0.461 0.000 2.097 155 Y HA -0.219 4.331 4.550 -0.000 0.000 0.282 155 Y C 1.973 177.773 175.900 -0.167 0.000 1.152 155 Y CA 1.965 59.843 58.100 -0.369 0.000 1.136 155 Y CB -0.477 37.720 38.460 -0.439 0.000 0.975 155 Y HN 0.222 nan 8.280 nan 0.000 0.498 156 L N -0.118 120.957 121.223 -0.245 0.000 2.083 156 L HA -0.279 4.061 4.340 -0.000 0.000 0.209 156 L C 2.508 179.249 176.870 -0.215 0.000 1.083 156 L CA 1.725 56.412 54.840 -0.254 0.000 0.752 156 L CB -0.690 41.322 42.059 -0.078 0.000 0.899 156 L HN 0.321 nan 8.230 nan 0.000 0.433 157 Q N -0.352 119.359 119.800 -0.149 0.000 2.170 157 Q HA -0.177 4.162 4.340 -0.000 0.000 0.203 157 Q C 2.395 178.327 176.000 -0.114 0.000 0.976 157 Q CA 1.801 57.541 55.803 -0.104 0.000 0.858 157 Q CB -0.119 28.585 28.738 -0.056 0.000 0.907 157 Q HN 0.595 nan 8.270 nan 0.000 0.433 158 S N -0.116 115.495 115.700 -0.149 0.000 2.481 158 S HA -0.019 4.451 4.470 -0.000 0.000 0.231 158 S C 0.758 175.261 174.600 -0.161 0.000 0.996 158 S CA 0.095 58.220 58.200 -0.125 0.000 0.942 158 S CB -0.169 62.976 63.200 -0.091 0.000 0.768 158 S HN 0.170 nan 8.310 nan 0.000 0.520 159 L N 2.556 123.636 121.223 -0.239 0.000 2.290 159 L HA 0.355 4.695 4.340 -0.000 0.000 0.284 159 L C 0.646 177.447 176.870 -0.115 0.000 1.078 159 L CA -0.505 54.212 54.840 -0.205 0.000 0.815 159 L CB 1.169 43.058 42.059 -0.284 0.000 1.162 159 L HN 0.134 nan 8.230 nan 0.000 0.435 160 S N 3.046 118.699 115.700 -0.078 0.000 2.549 160 S HA 0.023 4.493 4.470 -0.000 0.000 0.286 160 S C 0.644 175.222 174.600 -0.037 0.000 1.314 160 S CA 0.026 58.196 58.200 -0.050 0.000 1.062 160 S CB -0.008 63.170 63.200 -0.037 0.000 0.865 160 S HN 0.798 nan 8.310 nan 0.000 0.498 161 E N 0.175 120.362 120.200 -0.022 0.000 2.637 161 E HA -0.154 4.196 4.350 -0.000 0.000 0.265 161 E C -0.848 175.765 176.600 0.021 0.000 1.073 161 E CA 0.391 56.793 56.400 0.003 0.000 0.778 161 E CB -1.847 27.852 29.700 -0.001 0.000 1.362 161 E HN 0.366 nan 8.360 nan 0.000 0.413 162 V N 1.436 121.354 119.914 0.007 0.000 2.394 162 V HA 0.179 4.299 4.120 -0.000 0.000 0.282 162 V C 0.377 176.505 176.094 0.057 0.000 1.031 162 V CA -0.508 61.815 62.300 0.037 0.000 0.881 162 V CB 1.415 33.233 31.823 -0.008 0.000 0.982 162 V HN 0.222 nan 8.190 nan 0.000 0.451 163 H N 5.931 125.012 119.070 0.018 0.000 2.640 163 H HA 0.492 5.048 4.556 -0.000 0.000 0.297 163 H C -0.715 174.627 175.328 0.022 0.000 1.073 163 H CA -0.278 55.780 56.048 0.016 0.000 1.305 163 H CB 0.990 30.769 29.762 0.030 0.000 1.404 163 H HN 0.521 nan 8.280 nan 0.000 0.459 164 I N 5.358 125.882 120.570 -0.077 0.000 2.392 164 I HA 0.279 4.449 4.170 -0.000 0.000 0.295 164 I C 0.359 176.453 176.117 -0.039 0.000 0.985 164 I CA -0.717 60.568 61.300 -0.025 0.000 1.221 164 I CB 1.166 39.127 38.000 -0.065 0.000 1.366 164 I HN 0.311 nan 8.210 nan 0.000 0.467 165 R N 4.278 124.787 120.500 0.015 0.000 2.288 165 R HA 0.464 4.804 4.340 -0.000 0.000 0.326 165 R C -1.008 175.144 176.300 -0.247 0.000 0.959 165 R CA -0.465 55.572 56.100 -0.105 0.000 0.834 165 R CB 1.802 32.152 30.300 0.083 0.000 1.157 165 R HN 0.538 nan 8.270 nan 0.000 0.470 166 S N 3.217 118.643 115.700 -0.455 0.000 2.525 166 S HA 0.658 5.128 4.470 -0.000 0.000 0.290 166 S C -0.768 173.429 174.600 -0.670 0.000 1.152 166 S CA -0.342 57.648 58.200 -0.350 0.000 1.072 166 S CB 0.689 63.781 63.200 -0.180 0.000 1.027 166 S HN 0.305 nan 8.310 nan 0.000 0.500 167 F N 0.480 120.433 119.950 0.006 0.000 2.588 167 F HA 0.369 4.896 4.527 -0.000 0.000 0.314 167 F C 0.998 176.803 175.800 0.007 0.000 1.069 167 F CA -0.988 57.017 58.000 0.008 0.000 0.931 167 F CB 1.161 40.164 39.000 0.005 0.000 1.260 167 F HN 0.378 nan 8.300 nan 0.000 0.465 168 D N 0.130 120.647 120.400 0.196 0.000 2.178 168 D HA -0.049 4.591 4.640 -0.000 0.000 0.202 168 D C 0.599 176.958 176.300 0.099 0.000 0.974 168 D CA 1.281 55.347 54.000 0.110 0.000 0.841 168 D CB 0.087 40.937 40.800 0.082 0.000 0.953 168 D HN 0.383 nan 8.370 nan 0.000 0.478 169 S N -2.163 113.606 115.700 0.115 0.000 2.599 169 S HA 0.360 4.830 4.470 -0.000 0.000 0.287 169 S C 0.904 175.522 174.600 0.030 0.000 1.105 169 S CA -0.696 57.541 58.200 0.063 0.000 0.899 169 S CB 2.085 65.313 63.200 0.047 0.000 1.100 169 S HN -0.141 nan 8.310 nan 0.000 0.482 170 T N 1.722 116.278 114.554 0.004 0.000 2.720 170 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 170 T C 1.749 176.394 174.700 -0.092 0.000 1.037 170 T CA 1.732 63.804 62.100 -0.047 0.000 1.144 170 T CB -0.599 68.245 68.868 -0.040 0.000 0.864 170 T HN 0.541 nan 8.240 nan 0.000 0.444 171 L N 1.552 122.752 121.223 -0.037 0.000 1.997 171 L HA -0.157 4.183 4.340 -0.000 0.000 0.216 171 L C 2.242 179.050 176.870 -0.104 0.000 1.074 171 L CA 1.907 56.733 54.840 -0.023 0.000 0.763 171 L CB -0.776 41.301 42.059 0.031 0.000 0.890 171 L HN 0.290 nan 8.230 nan 0.000 0.434 172 E N -1.204 118.921 120.200 -0.125 0.000 2.077 172 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 172 E C 2.161 178.368 176.600 -0.654 0.000 0.989 172 E CA 1.449 57.673 56.400 -0.294 0.000 0.800 172 E CB -0.202 29.409 29.700 -0.148 0.000 0.746 172 E HN 0.422 nan 8.360 nan 0.000 0.452 173 V N 1.516 121.149 119.914 -0.468 0.000 2.282 173 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 173 V C 2.284 178.145 176.094 -0.388 0.000 1.057 173 V CA 1.681 63.731 62.300 -0.416 0.000 1.032 173 V CB -0.464 31.280 31.823 -0.132 0.000 0.645 173 V HN 0.288 nan 8.190 nan 0.000 0.447 174 L N -1.401 119.597 121.223 -0.374 0.000 2.109 174 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 174 L C 2.554 179.211 176.870 -0.354 0.000 1.086 174 L CA 0.955 55.516 54.840 -0.465 0.000 0.760 174 L CB -0.482 41.061 42.059 -0.861 0.000 0.910 174 L HN 0.292 nan 8.230 nan 0.000 0.437 175 M N -0.319 119.118 119.600 -0.271 0.000 2.229 175 M HA -0.180 4.300 4.480 -0.000 0.000 0.264 175 M C 2.122 178.299 176.300 -0.206 0.000 1.063 175 M CA 1.345 56.514 55.300 -0.218 0.000 1.114 175 M CB -0.966 31.582 32.600 -0.088 0.000 1.387 175 M HN 0.178 nan 8.290 nan 0.000 0.420 176 E N 0.500 120.538 120.200 -0.270 0.000 2.070 176 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 176 E C 1.875 178.422 176.600 -0.088 0.000 1.004 176 E CA 1.669 57.956 56.400 -0.189 0.000 0.805 176 E CB -0.124 29.350 29.700 -0.377 0.000 0.744 176 E HN 0.274 nan 8.360 nan 0.000 0.451 177 V N 0.384 120.214 119.914 -0.139 0.000 2.379 177 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 177 V C 2.396 178.439 176.094 -0.084 0.000 1.044 177 V CA 1.708 63.953 62.300 -0.092 0.000 1.036 177 V CB -0.462 31.290 31.823 -0.118 0.000 0.664 177 V HN 0.370 nan 8.190 nan 0.000 0.453 178 M N -0.384 119.122 119.600 -0.156 0.000 2.149 178 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 178 M C 2.011 178.208 176.300 -0.171 0.000 1.064 178 M CA 1.735 56.930 55.300 -0.175 0.000 1.102 178 M CB -1.236 31.224 32.600 -0.232 0.000 1.369 178 M HN 0.438 nan 8.290 nan 0.000 0.408 179 H N -0.584 118.488 119.070 0.002 0.000 2.539 179 H HA 0.263 4.819 4.556 -0.000 0.000 0.267 179 H C 1.363 176.699 175.328 0.014 0.000 0.982 179 H CA 0.707 56.761 56.048 0.009 0.000 1.146 179 H CB -0.332 29.432 29.762 0.004 0.000 1.382 179 H HN 0.551 nan 8.280 nan 0.000 0.577 180 G N 1.476 110.332 108.800 0.093 0.000 2.179 180 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.257 180 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.257 180 G C 1.228 176.174 174.900 0.078 0.000 1.010 180 G CA 0.804 45.949 45.100 0.073 0.000 0.736 180 G HN 0.401 nan 8.290 nan 0.000 0.513 181 K N -0.380 120.075 120.400 0.090 0.000 2.186 181 K HA 0.243 4.563 4.320 -0.000 0.000 0.202 181 K C 1.084 177.741 176.600 0.095 0.000 1.052 181 K CA 1.077 57.421 56.287 0.095 0.000 0.965 181 K CB 0.251 32.822 32.500 0.119 0.000 0.746 181 K HN 0.301 nan 8.250 nan 0.000 0.457 182 S N 0.308 116.055 115.700 0.078 0.000 2.526 182 S HA 0.225 4.695 4.470 -0.000 0.000 0.293 182 S C -2.179 172.441 174.600 0.033 0.000 1.092 182 S CA -1.334 56.909 58.200 0.071 0.000 0.980 182 S CB 1.877 65.132 63.200 0.091 0.000 1.048 182 S HN -0.037 nan 8.310 nan 0.000 0.483 183 P HA 0.020 nan 4.420 nan 0.000 0.222 183 P C 0.211 177.467 177.300 -0.073 0.000 1.153 183 P CA 0.775 63.880 63.100 0.007 0.000 0.798 183 P CB -0.026 31.716 31.700 0.070 0.000 0.796 184 V N -4.494 115.320 119.914 -0.166 0.000 3.114 184 V HA 0.919 5.039 4.120 -0.000 0.000 0.308 184 V C -1.191 174.838 176.094 -0.109 0.000 1.168 184 V CA -1.414 60.771 62.300 -0.191 0.000 1.015 184 V CB 1.639 33.146 31.823 -0.526 0.000 1.050 184 V HN 0.115 nan 8.190 nan 0.000 0.433 185 A N 1.981 124.756 122.820 -0.075 0.000 2.423 185 A HA 0.970 5.290 4.320 -0.000 0.000 0.304 185 A C -0.975 176.587 177.584 -0.037 0.000 1.104 185 A CA -0.824 51.180 52.037 -0.056 0.000 0.757 185 A CB 2.164 21.108 19.000 -0.093 0.000 1.313 185 A HN 1.558 nan 8.150 nan 0.000 0.423 186 V N 1.785 121.689 119.914 -0.016 0.000 2.487 186 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 186 V C -0.459 175.619 176.094 -0.027 0.000 1.028 186 V CA -0.199 62.099 62.300 -0.003 0.000 0.860 186 V CB 1.075 32.920 31.823 0.037 0.000 0.991 186 V HN 0.739 nan 8.190 nan 0.000 0.427 187 L N 2.782 123.977 121.223 -0.047 0.000 2.341 187 L HA 0.621 4.961 4.340 -0.000 0.000 0.267 187 L C 0.168 176.989 176.870 -0.082 0.000 1.009 187 L CA -0.727 54.072 54.840 -0.068 0.000 0.819 187 L CB 2.082 44.090 42.059 -0.085 0.000 1.323 187 L HN 0.543 nan 8.230 nan 0.000 0.425 188 E N 2.288 122.432 120.200 -0.094 0.000 2.338 188 E HA 0.121 4.471 4.350 -0.000 0.000 0.272 188 E C -2.015 174.501 176.600 -0.139 0.000 1.029 188 E CA -1.577 54.749 56.400 -0.124 0.000 0.872 188 E CB 1.731 31.369 29.700 -0.104 0.000 1.015 188 E HN 0.270 nan 8.360 nan 0.000 0.417 189 P HA -0.195 nan 4.420 nan 0.000 0.216 189 P C 1.380 178.626 177.300 -0.091 0.000 1.153 189 P CA 2.020 65.013 63.100 -0.178 0.000 0.858 189 P CB 0.091 31.582 31.700 -0.348 0.000 0.789 190 S N -1.408 114.240 115.700 -0.088 0.000 2.402 190 S HA -0.112 4.358 4.470 -0.000 0.000 0.229 190 S C 1.923 176.503 174.600 -0.033 0.000 1.021 190 S CA 0.966 59.137 58.200 -0.048 0.000 0.974 190 S CB -1.236 61.938 63.200 -0.043 0.000 0.800 190 S HN -0.091 nan 8.310 nan 0.000 0.484 191 I N 2.780 123.325 120.570 -0.041 0.000 2.233 191 I HA 0.026 4.196 4.170 -0.000 0.000 0.243 191 I C 3.125 179.222 176.117 -0.033 0.000 1.093 191 I CA 1.028 62.309 61.300 -0.030 0.000 1.380 191 I CB -2.006 35.971 38.000 -0.039 0.000 1.067 191 I HN 0.411 nan 8.210 nan 0.000 0.413 192 A N 0.427 123.218 122.820 -0.049 0.000 1.917 192 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 192 A C 2.218 179.787 177.584 -0.025 0.000 1.182 192 A CA 1.560 53.568 52.037 -0.049 0.000 0.633 192 A CB -0.653 18.314 19.000 -0.056 0.000 0.819 192 A HN 0.428 nan 8.150 nan 0.000 0.448 193 Q N -0.490 119.299 119.800 -0.018 0.000 2.152 193 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 193 Q C 2.329 178.330 176.000 0.002 0.000 0.985 193 Q CA 1.836 57.635 55.803 -0.006 0.000 0.863 193 Q CB -0.553 28.182 28.738 -0.005 0.000 0.904 193 Q HN 0.550 nan 8.270 nan 0.000 0.422 194 V N 0.251 120.167 119.914 0.004 0.000 2.331 194 V HA -0.145 3.975 4.120 -0.000 0.000 0.242 194 V C 2.426 178.539 176.094 0.032 0.000 1.034 194 V CA 1.523 63.832 62.300 0.015 0.000 1.027 194 V CB -0.608 31.224 31.823 0.015 0.000 0.667 194 V HN 0.294 nan 8.190 nan 0.000 0.457 195 V N -1.939 117.997 119.914 0.037 0.000 2.788 195 V HA 0.010 4.130 4.120 -0.000 0.000 0.251 195 V C 2.067 178.264 176.094 0.172 0.000 1.068 195 V CA 1.314 63.668 62.300 0.090 0.000 1.090 195 V CB -0.697 31.161 31.823 0.060 0.000 0.710 195 V HN 0.432 nan 8.190 nan 0.000 0.467 196 L N 1.164 122.445 121.223 0.097 0.000 2.465 196 L HA -0.041 4.299 4.340 -0.000 0.000 0.224 196 L C 2.715 179.662 176.870 0.128 0.000 1.145 196 L CA 1.599 56.515 54.840 0.126 0.000 0.834 196 L CB -0.591 41.473 42.059 0.008 0.000 0.944 196 L HN 0.513 nan 8.230 nan 0.000 0.451 197 K N -0.723 119.722 120.400 0.074 0.000 2.281 197 K HA -0.184 4.136 4.320 -0.000 0.000 0.203 197 K C 0.838 177.438 176.600 -0.001 0.000 1.046 197 K CA 1.560 57.864 56.287 0.028 0.000 0.938 197 K CB -0.164 32.342 32.500 0.010 0.000 0.737 197 K HN 0.243 nan 8.250 nan 0.000 0.458 198 D N -0.131 120.273 120.400 0.007 0.000 2.339 198 D HA 0.044 4.684 4.640 -0.000 0.000 0.217 198 D C -0.504 175.498 176.300 -0.498 0.000 1.050 198 D CA 0.458 54.325 54.000 -0.222 0.000 0.856 198 D CB 0.193 40.827 40.800 -0.277 0.000 0.922 198 D HN 0.211 nan 8.370 nan 0.000 0.518 199 F N 1.073 120.986 119.950 -0.061 0.000 2.523 199 F HA 0.240 4.767 4.527 -0.000 0.000 0.322 199 F C -1.492 174.263 175.800 -0.075 0.000 1.361 199 F CA -1.730 56.226 58.000 -0.074 0.000 1.151 199 F CB 1.535 40.481 39.000 -0.089 0.000 1.391 199 F HN -0.192 nan 8.300 nan 0.000 0.566 200 P HA -0.211 nan 4.420 nan 0.000 0.221 200 P C 1.445 178.747 177.300 0.004 0.000 1.145 200 P CA 1.225 64.324 63.100 -0.001 0.000 0.795 200 P CB 0.298 31.982 31.700 -0.028 0.000 0.775 201 A N -0.496 122.337 122.820 0.022 0.000 2.119 201 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 201 A C 1.417 178.994 177.584 -0.012 0.000 1.153 201 A CA 0.489 52.533 52.037 0.013 0.000 0.692 201 A CB -0.874 18.141 19.000 0.024 0.000 0.799 201 A HN 0.181 nan 8.150 nan 0.000 0.458 202 L N 0.707 121.918 121.223 -0.020 0.000 2.312 202 L HA 0.358 4.698 4.340 -0.000 0.000 0.281 202 L C -0.004 176.737 176.870 -0.215 0.000 1.070 202 L CA -0.447 54.318 54.840 -0.124 0.000 0.805 202 L CB 1.662 43.643 42.059 -0.130 0.000 1.174 202 L HN 0.055 nan 8.230 nan 0.000 0.434 203 S N 0.434 115.877 115.700 -0.428 0.000 2.718 203 S HA 0.733 5.203 4.470 -0.000 0.000 0.300 203 S C -0.129 173.914 174.600 -0.928 0.000 1.117 203 S CA -0.657 57.203 58.200 -0.566 0.000 1.002 203 S CB 2.076 64.995 63.200 -0.468 0.000 1.092 203 S HN 0.737 nan 8.310 nan 0.000 0.542 204 T N -1.548 112.655 114.554 -0.586 0.000 2.906 204 T HA 0.871 5.221 4.350 -0.000 0.000 0.295 204 T C -0.921 173.775 174.700 -0.007 0.000 1.061 204 T CA -0.910 60.979 62.100 -0.352 0.000 1.000 204 T CB 1.698 70.474 68.868 -0.152 0.000 1.103 204 T HN 0.788 nan 8.240 nan 0.000 0.486 205 A N 1.267 124.197 122.820 0.184 0.000 2.475 205 A HA 0.753 5.073 4.320 -0.000 0.000 0.301 205 A C -0.067 177.610 177.584 0.155 0.000 1.059 205 A CA -0.930 51.244 52.037 0.228 0.000 0.710 205 A CB 1.465 20.672 19.000 0.345 0.000 1.288 205 A HN 0.878 nan 8.150 nan 0.000 0.408 206 T N 2.165 116.786 114.554 0.112 0.000 2.832 206 T HA 0.450 4.800 4.350 -0.000 0.000 0.296 206 T C -0.020 174.752 174.700 0.120 0.000 0.968 206 T CA 0.453 62.618 62.100 0.108 0.000 1.107 206 T CB -0.095 68.774 68.868 0.002 0.000 0.916 206 T HN 0.377 nan 8.240 nan 0.000 0.517 207 I N 3.659 124.317 120.570 0.146 0.000 2.307 207 I HA 0.206 4.376 4.170 -0.000 0.000 0.289 207 I C 0.136 176.325 176.117 0.120 0.000 1.021 207 I CA -0.713 60.663 61.300 0.127 0.000 1.224 207 I CB 0.839 38.912 38.000 0.122 0.000 1.376 207 I HN 0.453 nan 8.210 nan 0.000 0.470 208 D N 7.664 128.129 120.400 0.108 0.000 2.312 208 D HA 0.300 4.940 4.640 -0.000 0.000 0.252 208 D C 0.009 176.381 176.300 0.120 0.000 1.150 208 D CA -0.111 53.964 54.000 0.123 0.000 0.870 208 D CB 1.713 42.581 40.800 0.112 0.000 1.153 208 D HN 0.311 nan 8.370 nan 0.000 0.457 209 L N 4.435 125.745 121.223 0.146 0.000 2.397 209 L HA 0.227 4.567 4.340 -0.000 0.000 0.271 209 L C -1.831 175.183 176.870 0.240 0.000 1.148 209 L CA -1.634 53.281 54.840 0.124 0.000 0.825 209 L CB 0.384 42.526 42.059 0.140 0.000 1.117 209 L HN 0.121 nan 8.230 nan 0.000 0.456 210 P HA -0.014 nan 4.420 nan 0.000 0.269 210 P C 0.301 177.401 177.300 -0.333 0.000 1.209 210 P CA -0.156 62.920 63.100 -0.040 0.000 0.776 210 P CB 0.775 32.473 31.700 -0.004 0.000 0.876 211 E N 1.724 121.513 120.200 -0.686 0.000 2.130 211 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 211 E C 0.913 177.002 176.600 -0.851 0.000 0.998 211 E CA 1.738 57.229 56.400 -1.516 0.000 0.806 211 E CB -0.115 28.855 29.700 -1.216 0.000 0.738 211 E HN 0.523 nan 8.360 nan 0.000 0.459 212 D N -0.372 119.789 120.400 -0.397 0.000 2.378 212 D HA -0.175 4.465 4.640 -0.000 0.000 0.222 212 D C 1.231 177.496 176.300 -0.058 0.000 0.980 212 D CA 0.669 54.562 54.000 -0.179 0.000 0.907 212 D CB -0.094 40.651 40.800 -0.092 0.000 0.899 212 D HN 0.159 nan 8.370 nan 0.000 0.527 213 Q N -0.849 118.924 119.800 -0.044 0.000 2.282 213 Q HA 0.079 4.419 4.340 -0.000 0.000 0.206 213 Q C -0.119 176.026 176.000 0.242 0.000 0.878 213 Q CA -0.171 55.717 55.803 0.141 0.000 0.944 213 Q CB 0.047 28.886 28.738 0.168 0.000 1.100 213 Q HN 0.362 nan 8.270 nan 0.000 0.509 214 W N 2.218 123.501 121.300 -0.030 0.000 2.181 214 W HA 0.263 4.923 4.660 -0.000 0.000 0.335 214 W C 0.628 177.006 176.519 -0.235 0.000 1.310 214 W CA -1.085 56.193 57.345 -0.113 0.000 1.226 214 W CB 0.123 29.532 29.460 -0.085 0.000 1.155 214 W HN -0.267 nan 8.180 nan 0.000 0.565 215 V N 2.309 122.095 119.914 -0.214 0.000 2.531 215 V HA 0.522 4.642 4.120 -0.000 0.000 0.301 215 V C -0.544 175.355 176.094 -0.326 0.000 1.034 215 V CA -1.129 60.901 62.300 -0.451 0.000 0.865 215 V CB 1.349 32.478 31.823 -1.157 0.000 0.995 215 V HN 0.426 nan 8.190 nan 0.000 0.424 216 L N 5.884 127.004 121.223 -0.172 0.000 3.048 216 L HA 0.733 5.073 4.340 -0.000 0.000 0.234 216 L C 1.246 178.060 176.870 -0.092 0.000 1.318 216 L CA 0.287 55.059 54.840 -0.112 0.000 1.109 216 L CB -0.234 41.806 42.059 -0.031 0.000 1.480 216 L HN 1.276 nan 8.230 nan 0.000 0.495 217 G N -0.225 108.510 108.800 -0.108 0.000 2.642 217 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.231 217 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.231 217 G C -0.876 173.911 174.900 -0.189 0.000 1.338 217 G CA -0.490 44.565 45.100 -0.074 0.000 0.883 217 G HN 0.206 nan 8.290 nan 0.000 0.570 218 Y N 0.329 120.566 120.300 -0.105 0.000 2.409 218 Y HA 0.627 5.177 4.550 -0.000 0.000 0.339 218 Y C 1.016 176.708 175.900 -0.347 0.000 1.033 218 Y CA 0.100 58.058 58.100 -0.236 0.000 1.094 218 Y CB 2.230 40.433 38.460 -0.429 0.000 1.210 218 Y HN 1.001 nan 8.280 nan 0.000 0.456 219 G N 1.765 110.614 108.800 0.083 0.000 2.619 219 G HA2 0.644 4.604 3.960 -0.000 0.000 0.296 219 G HA3 0.644 4.604 3.960 -0.000 0.000 0.296 219 G C -1.653 173.527 174.900 0.467 0.000 1.334 219 G CA -0.948 44.307 45.100 0.259 0.000 0.934 219 G HN 0.564 nan 8.290 nan 0.000 0.476 220 I N 1.476 122.322 120.570 0.459 0.000 2.352 220 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 220 I C 1.179 177.408 176.117 0.187 0.000 1.036 220 I CA -0.152 61.321 61.300 0.289 0.000 1.336 220 I CB 1.396 39.527 38.000 0.218 0.000 1.407 220 I HN 0.477 nan 8.210 nan 0.000 0.497 221 G N 5.900 114.780 108.800 0.133 0.000 2.370 221 G HA2 0.521 4.481 3.960 -0.000 0.000 0.272 221 G HA3 0.521 4.481 3.960 -0.000 0.000 0.272 221 G C -0.645 174.296 174.900 0.069 0.000 1.208 221 G CA -0.183 44.966 45.100 0.080 0.000 0.856 221 G HN 0.391 nan 8.290 nan 0.000 0.500 222 V N 1.626 121.581 119.914 0.067 0.000 2.760 222 V HA 0.646 4.766 4.120 -0.000 0.000 0.309 222 V C 0.609 176.737 176.094 0.058 0.000 1.077 222 V CA -1.018 61.325 62.300 0.072 0.000 0.910 222 V CB 1.536 33.412 31.823 0.088 0.000 1.008 222 V HN 1.180 nan 8.190 nan 0.000 0.424 223 A N 2.834 125.697 122.820 0.070 0.000 2.565 223 A HA 0.259 4.579 4.320 -0.000 0.000 0.237 223 A C 1.497 179.125 177.584 0.073 0.000 1.053 223 A CA 0.630 52.715 52.037 0.080 0.000 0.755 223 A CB 0.087 19.194 19.000 0.178 0.000 0.980 223 A HN 0.981 nan 8.150 nan 0.000 0.506 224 S N 0.840 116.572 115.700 0.052 0.000 2.419 224 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 224 S C 1.216 175.847 174.600 0.052 0.000 1.019 224 S CA 1.587 59.813 58.200 0.043 0.000 0.982 224 S CB -0.298 62.919 63.200 0.027 0.000 0.789 224 S HN 0.952 nan 8.310 nan 0.000 0.490 225 D N 0.343 120.790 120.400 0.078 0.000 2.325 225 D HA 0.002 4.642 4.640 -0.000 0.000 0.234 225 D C 0.503 176.840 176.300 0.062 0.000 1.122 225 D CA 0.001 54.049 54.000 0.081 0.000 0.850 225 D CB -0.150 40.718 40.800 0.113 0.000 0.921 225 D HN 0.165 nan 8.370 nan 0.000 0.513 226 R N 0.888 121.420 120.500 0.054 0.000 2.795 226 R HA 0.184 4.524 4.340 -0.000 0.000 0.320 226 R C -1.931 174.383 176.300 0.024 0.000 1.223 226 R CA -1.019 55.092 56.100 0.018 0.000 1.305 226 R CB 1.239 31.542 30.300 0.005 0.000 1.318 226 R HN 0.121 nan 8.270 nan 0.000 0.636 227 P HA -0.105 nan 4.420 nan 0.000 0.219 227 P C 1.228 178.538 177.300 0.017 0.000 1.150 227 P CA 0.980 64.094 63.100 0.024 0.000 0.814 227 P CB 0.390 32.104 31.700 0.022 0.000 0.787 228 A N 0.256 123.081 122.820 0.008 0.000 1.940 228 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 228 A C 2.208 179.792 177.584 -0.001 0.000 1.176 228 A CA 1.583 53.620 52.037 0.001 0.000 0.631 228 A CB -1.582 17.414 19.000 -0.006 0.000 0.814 228 A HN 0.207 nan 8.150 nan 0.000 0.446 229 L N -0.421 120.805 121.223 0.005 0.000 2.072 229 L HA 0.046 4.386 4.340 -0.000 0.000 0.205 229 L C 2.620 179.502 176.870 0.020 0.000 1.079 229 L CA 2.065 56.911 54.840 0.010 0.000 0.752 229 L CB -0.812 41.267 42.059 0.032 0.000 0.906 229 L HN 0.314 nan 8.230 nan 0.000 0.436 230 A N -0.335 122.506 122.820 0.036 0.000 1.908 230 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 230 A C 2.260 179.863 177.584 0.033 0.000 1.181 230 A CA 2.105 54.170 52.037 0.047 0.000 0.627 230 A CB -0.932 18.099 19.000 0.051 0.000 0.818 230 A HN 0.519 nan 8.150 nan 0.000 0.445 231 L N -0.972 120.263 121.223 0.020 0.000 2.093 231 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 231 L C 2.562 179.432 176.870 -0.001 0.000 1.085 231 L CA 1.557 56.404 54.840 0.013 0.000 0.755 231 L CB -0.398 41.667 42.059 0.009 0.000 0.904 231 L HN 0.354 nan 8.230 nan 0.000 0.435 232 K N 0.282 120.671 120.400 -0.018 0.000 2.057 232 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 232 K C 2.065 178.628 176.600 -0.061 0.000 1.049 232 K CA 1.289 57.549 56.287 -0.046 0.000 0.931 232 K CB -0.163 32.296 32.500 -0.069 0.000 0.714 232 K HN 0.229 nan 8.250 nan 0.000 0.440 233 I N 1.104 121.643 120.570 -0.051 0.000 2.252 233 I HA -0.257 3.912 4.170 -0.000 0.000 0.245 233 I C 2.634 178.752 176.117 0.003 0.000 1.102 233 I CA 1.173 62.446 61.300 -0.045 0.000 1.385 233 I CB -0.203 37.805 38.000 0.013 0.000 1.064 233 I HN 0.275 nan 8.210 nan 0.000 0.414 234 E N 1.447 121.663 120.200 0.026 0.000 2.058 234 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 234 E C 2.297 178.914 176.600 0.028 0.000 0.997 234 E CA 1.484 57.910 56.400 0.043 0.000 0.801 234 E CB -0.064 29.664 29.700 0.047 0.000 0.746 234 E HN 0.470 nan 8.360 nan 0.000 0.450 235 A N 1.310 124.135 122.820 0.009 0.000 1.908 235 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 235 A C 2.426 180.008 177.584 -0.004 0.000 1.181 235 A CA 2.188 54.226 52.037 0.002 0.000 0.627 235 A CB -0.928 18.066 19.000 -0.010 0.000 0.818 235 A HN 0.454 nan 8.150 nan 0.000 0.445 236 A N -0.662 122.144 122.820 -0.023 0.000 1.877 236 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 236 A C 2.245 179.826 177.584 -0.005 0.000 1.186 236 A CA 1.856 53.873 52.037 -0.034 0.000 0.620 236 A CB -1.033 17.918 19.000 -0.082 0.000 0.822 236 A HN 0.438 nan 8.150 nan 0.000 0.443 237 V N 0.035 119.960 119.914 0.019 0.000 2.332 237 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 237 V C 2.657 178.792 176.094 0.068 0.000 1.055 237 V CA 2.352 64.688 62.300 0.059 0.000 1.038 237 V CB -1.002 30.886 31.823 0.108 0.000 0.651 237 V HN 0.655 nan 8.190 nan 0.000 0.450 238 Q N -0.398 119.435 119.800 0.056 0.000 2.084 238 Q HA -0.274 4.066 4.340 -0.000 0.000 0.202 238 Q C 2.348 178.373 176.000 0.041 0.000 0.978 238 Q CA 2.006 57.840 55.803 0.053 0.000 0.844 238 Q CB -0.184 28.579 28.738 0.041 0.000 0.898 238 Q HN 0.738 nan 8.270 nan 0.000 0.426 239 E N 0.796 121.012 120.200 0.027 0.000 2.072 239 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 239 E C 2.009 178.623 176.600 0.023 0.000 0.985 239 E CA 1.137 57.548 56.400 0.018 0.000 0.801 239 E CB -0.090 29.612 29.700 0.004 0.000 0.750 239 E HN 0.509 nan 8.360 nan 0.000 0.452 240 I N -1.179 119.405 120.570 0.024 0.000 2.493 240 I HA -0.136 4.034 4.170 -0.000 0.000 0.254 240 I C 2.490 178.639 176.117 0.054 0.000 1.160 240 I CA 1.034 62.351 61.300 0.028 0.000 1.445 240 I CB -0.188 37.819 38.000 0.012 0.000 1.086 240 I HN -0.057 nan 8.210 nan 0.000 0.433 241 R N 2.359 122.901 120.500 0.070 0.000 2.066 241 R HA -0.184 4.156 4.340 -0.000 0.000 0.232 241 R C 2.447 178.788 176.300 0.068 0.000 1.131 241 R CA 2.093 58.247 56.100 0.089 0.000 0.955 241 R CB -0.272 30.089 30.300 0.100 0.000 0.851 241 R HN 0.631 nan 8.270 nan 0.000 0.432 242 K N 0.107 120.538 120.400 0.052 0.000 2.148 242 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 242 K C 1.358 177.979 176.600 0.035 0.000 1.050 242 K CA 1.694 58.006 56.287 0.041 0.000 0.942 242 K CB -0.031 32.488 32.500 0.032 0.000 0.724 242 K HN 0.258 nan 8.250 nan 0.000 0.446 243 E N 0.129 120.349 120.200 0.033 0.000 2.418 243 E HA -0.026 4.324 4.350 -0.000 0.000 0.197 243 E C 0.793 177.413 176.600 0.034 0.000 1.026 243 E CA 0.528 56.944 56.400 0.028 0.000 0.862 243 E CB 0.036 29.749 29.700 0.021 0.000 0.799 243 E HN 0.695 nan 8.360 nan 0.000 0.518 244 G N 0.171 108.999 108.800 0.046 0.000 2.176 244 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.253 244 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.253 244 G C 1.053 175.991 174.900 0.062 0.000 0.979 244 G CA 0.381 45.514 45.100 0.055 0.000 0.641 244 G HN 0.226 nan 8.290 nan 0.000 0.530 245 V N 0.313 120.260 119.914 0.055 0.000 2.427 245 V HA -0.087 4.032 4.120 -0.000 0.000 0.248 245 V C 2.703 178.846 176.094 0.081 0.000 1.051 245 V CA 2.155 64.486 62.300 0.052 0.000 1.048 245 V CB -0.439 31.400 31.823 0.026 0.000 0.666 245 V HN 0.413 nan 8.190 nan 0.000 0.456 246 L N 0.924 122.210 121.223 0.106 0.000 2.012 246 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 246 L C 2.494 179.515 176.870 0.251 0.000 1.073 246 L CA 2.438 57.387 54.840 0.182 0.000 0.748 246 L CB -0.953 41.233 42.059 0.212 0.000 0.891 246 L HN 0.255 nan 8.230 nan 0.000 0.431 247 A N -1.028 121.905 122.820 0.188 0.000 1.933 247 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 247 A C 2.293 179.970 177.584 0.155 0.000 1.175 247 A CA 1.650 53.791 52.037 0.173 0.000 0.628 247 A CB -0.701 18.373 19.000 0.123 0.000 0.814 247 A HN 0.643 nan 8.150 nan 0.000 0.444 248 E N 0.226 120.501 120.200 0.126 0.000 2.051 248 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 248 E C 1.927 178.607 176.600 0.134 0.000 0.991 248 E CA 1.323 57.781 56.400 0.096 0.000 0.799 248 E CB -0.294 29.443 29.700 0.063 0.000 0.748 248 E HN 0.616 nan 8.360 nan 0.000 0.449 249 L N 0.661 122.004 121.223 0.201 0.000 2.046 249 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 249 L C 2.612 179.815 176.870 0.556 0.000 1.077 249 L CA 1.483 56.531 54.840 0.347 0.000 0.747 249 L CB -0.434 41.727 42.059 0.170 0.000 0.896 249 L HN 0.189 nan 8.230 nan 0.000 0.432 250 E N -0.299 120.193 120.200 0.487 0.000 2.058 250 E HA -0.318 4.032 4.350 -0.000 0.000 0.194 250 E C 2.131 178.795 176.600 0.107 0.000 0.997 250 E CA 1.538 58.058 56.400 0.200 0.000 0.801 250 E CB -0.064 29.722 29.700 0.144 0.000 0.746 250 E HN 0.338 nan 8.360 nan 0.000 0.450 251 Q N 1.481 121.348 119.800 0.112 0.000 2.046 251 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 251 Q C 1.937 177.944 176.000 0.012 0.000 0.975 251 Q CA 1.790 57.622 55.803 0.050 0.000 0.836 251 Q CB -0.077 28.686 28.738 0.042 0.000 0.896 251 Q HN 0.055 nan 8.270 nan 0.000 0.428 252 K N -1.070 119.331 120.400 0.001 0.000 2.063 252 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 252 K C 1.208 177.654 176.600 -0.256 0.000 1.048 252 K CA 1.588 57.779 56.287 -0.160 0.000 0.928 252 K CB -0.287 32.078 32.500 -0.225 0.000 0.713 252 K HN 0.342 nan 8.250 nan 0.000 0.442 253 W N 0.178 121.493 121.300 0.025 0.000 3.256 253 W HA 0.230 4.890 4.660 -0.000 0.000 0.269 253 W C 0.835 177.290 176.519 -0.107 0.000 1.310 253 W CA 0.374 57.716 57.345 -0.005 0.000 1.673 253 W CB 0.385 29.881 29.460 0.059 0.000 1.115 253 W HN 0.349 nan 8.180 nan 0.000 0.686 254 G N 0.878 109.700 108.800 0.037 0.000 2.221 254 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.265 254 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.265 254 G C 0.676 175.500 174.900 -0.127 0.000 1.041 254 G CA 0.244 45.322 45.100 -0.038 0.000 0.807 254 G HN 0.230 nan 8.290 nan 0.000 0.502 255 L N 0.692 121.780 121.223 -0.226 0.000 2.131 255 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 255 L C 2.580 179.353 176.870 -0.161 0.000 1.092 255 L CA 2.560 57.144 54.840 -0.427 0.000 0.759 255 L CB -0.637 40.885 42.059 -0.896 0.000 0.903 255 L HN 0.731 nan 8.230 nan 0.000 0.435 256 N N -1.206 117.468 118.700 -0.044 0.000 2.417 256 N HA -0.226 4.514 4.740 -0.000 0.000 0.187 256 N C 0.905 176.432 175.510 0.029 0.000 1.027 256 N CA 1.638 54.710 53.050 0.038 0.000 0.891 256 N CB -0.482 38.029 38.487 0.039 0.000 0.956 256 N HN 0.464 nan 8.380 nan 0.000 0.442 257 N N -0.690 117.997 118.700 -0.022 0.000 2.291 257 N HA 0.158 4.898 4.740 -0.000 0.000 0.244 257 N C -1.014 174.460 175.510 -0.059 0.000 1.216 257 N CA -0.559 52.481 53.050 -0.016 0.000 0.879 257 N CB 0.523 38.999 38.487 -0.019 0.000 1.167 257 N HN 0.078 nan 8.380 nan 0.000 0.515 258 L N 1.665 122.814 121.223 -0.123 0.000 2.640 258 L HA -0.090 4.250 4.340 -0.000 0.000 0.280 258 L C 1.109 177.829 176.870 -0.251 0.000 1.229 258 L CA 1.124 55.816 54.840 -0.246 0.000 0.919 258 L CB 0.467 42.311 42.059 -0.359 0.000 1.168 258 L HN 0.238 nan 8.230 nan 0.000 0.496 259 E N 2.936 123.020 120.200 -0.194 0.000 2.140 259 E HA -0.010 4.339 4.350 -0.000 0.000 0.191 259 E C -0.287 176.136 176.600 -0.296 0.000 0.973 259 E CA 0.646 56.904 56.400 -0.236 0.000 0.829 259 E CB 0.185 29.683 29.700 -0.338 0.000 0.781 259 E HN 0.738 nan 8.360 nan 0.000 0.466 260 H N 0.353 119.451 119.070 0.047 0.000 2.691 260 H HA 0.221 4.777 4.556 -0.000 0.000 0.281 260 H C -0.673 174.832 175.328 0.295 0.000 1.121 260 H CA -0.344 55.822 56.048 0.195 0.000 1.254 260 H CB 0.309 30.167 29.762 0.159 0.000 1.390 260 H HN 0.064 nan 8.280 nan 0.000 0.491 261 H N 3.183 122.515 119.070 0.437 0.000 2.646 261 H HA 0.057 4.613 4.556 -0.000 0.000 0.325 261 H C 0.250 175.921 175.328 0.573 0.000 1.075 261 H CA -0.199 56.146 56.048 0.496 0.000 1.421 261 H CB 0.700 30.716 29.762 0.424 0.000 1.461 261 H HN 0.853 nan 8.280 nan 0.000 0.525 262 H N 1.393 120.876 119.070 0.689 0.000 2.626 262 H HA -0.220 4.336 4.556 -0.000 0.000 0.317 262 H C 1.544 177.112 175.328 0.401 0.000 1.140 262 H CA 0.769 57.063 56.048 0.410 0.000 1.134 262 H CB -1.315 28.500 29.762 0.088 0.000 1.486 262 H HN 0.787 nan 8.280 nan 0.000 0.417 263 H N 0.560 119.718 119.070 0.146 0.000 2.489 263 H HA -0.067 4.489 4.556 -0.000 0.000 0.293 263 H C 0.157 175.169 175.328 -0.527 0.000 1.066 263 H CA 1.261 57.089 56.048 -0.366 0.000 1.305 263 H CB 0.320 29.398 29.762 -1.139 0.000 1.386 263 H HN 0.643 nan 8.280 nan 0.000 0.551 264 H N 0.188 119.110 119.070 -0.247 0.000 2.328 264 H HA 0.157 4.713 4.556 -0.000 0.000 0.230 264 H C -0.379 174.902 175.328 -0.078 0.000 1.481 264 H CA -0.528 55.277 56.048 -0.405 0.000 1.306 264 H CB 0.062 29.572 29.762 -0.420 0.000 1.531 264 H HN 0.522 nan 8.280 nan 0.000 0.533 265 H N 0.000 119.103 119.070 0.056 0.000 2.539 265 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 265 H CA 0.000 56.102 56.048 0.090 0.000 1.023 265 H CB 0.000 29.820 29.762 0.097 0.000 1.292 265 H HN 0.000 nan 8.280 nan 0.000 0.496