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 2rg7_1_C DATA FIRST_RESID 23 DATA SEQUENCE AERIVVAGGS LTELIYAMGA GERVVGVDET TSYPPETAKL PHIGYWKQLS DATA SEQUENCE SEGILSLRPD SVITWQDAGP QIVLDQLRAQ KVNVVTLPRV PATLEQMYAN DATA SEQUENCE IRQLAKTLQV PEQGDALVTQ INQRLERVQQ NVAAKKAPVK AMFILSAGGS DATA SEQUENCE APQVAGKGSV ADAILSLAGA ENVATHQQYK SYSAESLIAA NPEVIVVTSQ DATA SEQUENCE MVDGDINRLR SIAGITHTAA WKNQRIITVD QNLILGMGPR IADVVESLHQ DATA SEQUENCE QLWPQ 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.567 177.584 -0.028 0.000 1.274 23 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 23 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 24 E N 0.383 120.563 120.200 -0.034 0.000 2.212 24 E HA 0.599 4.946 4.350 -0.006 0.000 0.268 24 E C -0.758 175.823 176.600 -0.032 0.000 0.902 24 E CA -0.787 55.594 56.400 -0.031 0.000 0.779 24 E CB 1.309 30.988 29.700 -0.035 0.000 1.172 24 E HN 0.551 nan 8.360 nan 0.000 0.409 25 R N 4.047 124.532 120.500 -0.025 0.000 2.215 25 R HA 0.433 4.769 4.340 -0.006 0.000 0.337 25 R C -0.515 175.771 176.300 -0.022 0.000 1.010 25 R CA -0.279 55.808 56.100 -0.022 0.000 0.871 25 R CB 0.582 30.874 30.300 -0.014 0.000 1.134 25 R HN 0.406 nan 8.270 nan 0.000 0.477 26 I N 2.766 123.320 120.570 -0.026 0.000 2.404 26 I HA 0.340 4.506 4.170 -0.006 0.000 0.293 26 I C -0.312 175.793 176.117 -0.019 0.000 0.992 26 I CA -1.205 60.080 61.300 -0.026 0.000 1.149 26 I CB 2.205 40.182 38.000 -0.037 0.000 1.315 26 I HN 0.175 nan 8.210 nan 0.000 0.446 27 V N 6.657 126.559 119.914 -0.021 0.000 2.384 27 V HA 0.389 4.505 4.120 -0.006 0.000 0.287 27 V C -0.134 175.940 176.094 -0.033 0.000 1.020 27 V CA -0.640 61.648 62.300 -0.021 0.000 0.850 27 V CB 1.968 33.783 31.823 -0.013 0.000 0.987 27 V HN 0.521 nan 8.190 nan 0.000 0.436 28 V N 2.626 122.515 119.914 -0.042 0.000 2.513 28 V HA 0.998 5.115 4.120 -0.006 0.000 0.299 28 V C 0.014 176.072 176.094 -0.060 0.000 1.035 28 V CA -0.793 61.466 62.300 -0.068 0.000 0.889 28 V CB 1.648 33.427 31.823 -0.073 0.000 0.988 28 V HN 0.980 nan 8.190 nan 0.000 0.440 29 A N 3.281 126.066 122.820 -0.058 0.000 2.323 29 A HA 0.953 5.270 4.320 -0.006 0.000 0.305 29 A C 0.400 177.977 177.584 -0.011 0.000 1.275 29 A CA -0.053 52.010 52.037 0.043 0.000 0.804 29 A CB 0.525 19.613 19.000 0.147 0.000 1.152 29 A HN 2.633 nan 8.150 nan 0.000 0.487 30 G N 1.213 110.035 108.800 0.036 0.000 2.486 30 G HA2 0.409 4.365 3.960 -0.006 0.000 0.220 30 G HA3 0.409 4.365 3.960 -0.006 0.000 0.220 30 G C 0.684 175.589 174.900 0.008 0.000 1.313 30 G CA -0.016 45.069 45.100 -0.025 0.000 1.187 30 G HN 1.507 nan 8.290 nan 0.000 0.599 31 G N 1.415 110.288 108.800 0.122 0.000 2.556 31 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.220 31 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.220 31 G C 2.206 177.151 174.900 0.075 0.000 1.156 31 G CA 2.130 47.284 45.100 0.090 0.000 0.766 31 G HN 1.694 nan 8.290 nan 0.000 0.583 32 S N 0.027 115.804 115.700 0.128 0.000 2.370 32 S HA -0.064 4.403 4.470 -0.006 0.000 0.226 32 S C 2.483 177.114 174.600 0.052 0.000 1.033 32 S CA 1.484 59.767 58.200 0.138 0.000 1.011 32 S CB -0.289 63.076 63.200 0.275 0.000 0.852 32 S HN 0.367 nan 8.310 nan 0.000 0.457 33 L N 0.581 121.752 121.223 -0.086 0.000 2.046 33 L HA -0.085 4.251 4.340 -0.006 0.000 0.208 33 L C 2.831 179.654 176.870 -0.078 0.000 1.077 33 L CA 1.647 56.362 54.840 -0.207 0.000 0.747 33 L CB -1.217 40.541 42.059 -0.500 0.000 0.896 33 L HN 0.334 nan 8.230 nan 0.000 0.432 34 T N -0.686 113.839 114.554 -0.048 0.000 2.720 34 T HA -0.210 4.137 4.350 -0.006 0.000 0.268 34 T C 1.738 176.484 174.700 0.077 0.000 1.037 34 T CA 1.456 63.566 62.100 0.017 0.000 1.144 34 T CB -0.201 68.631 68.868 -0.060 0.000 0.864 34 T HN 0.394 nan 8.240 nan 0.000 0.444 35 E N 0.678 120.910 120.200 0.053 0.000 2.077 35 E HA -0.073 4.274 4.350 -0.006 0.000 0.193 35 E C 2.294 178.973 176.600 0.133 0.000 0.989 35 E CA 0.882 57.346 56.400 0.107 0.000 0.800 35 E CB -0.308 29.481 29.700 0.149 0.000 0.746 35 E HN 0.432 nan 8.360 nan 0.000 0.452 36 L N 0.649 121.926 121.223 0.091 0.000 2.017 36 L HA -0.193 4.144 4.340 -0.006 0.000 0.208 36 L C 2.508 179.420 176.870 0.070 0.000 1.073 36 L CA 0.967 55.850 54.840 0.072 0.000 0.745 36 L CB -0.348 41.734 42.059 0.038 0.000 0.894 36 L HN 0.158 nan 8.230 nan 0.000 0.432 37 I N -1.629 118.985 120.570 0.073 0.000 2.361 37 I HA -0.316 3.851 4.170 -0.006 0.000 0.251 37 I C 2.304 178.452 176.117 0.051 0.000 1.133 37 I CA 1.368 62.697 61.300 0.048 0.000 1.413 37 I CB -0.193 37.830 38.000 0.038 0.000 1.073 37 I HN 0.176 nan 8.210 nan 0.000 0.424 38 Y N 0.422 120.704 120.300 -0.030 0.000 2.286 38 Y HA -0.028 4.519 4.550 -0.006 0.000 0.293 38 Y C 2.559 178.446 175.900 -0.021 0.000 1.124 38 Y CA 0.933 59.014 58.100 -0.032 0.000 1.178 38 Y CB -0.594 37.840 38.460 -0.044 0.000 1.010 38 Y HN 0.068 nan 8.280 nan 0.000 0.536 39 A N -0.707 122.202 122.820 0.149 0.000 2.178 39 A HA -0.128 4.188 4.320 -0.006 0.000 0.218 39 A C 1.816 179.421 177.584 0.034 0.000 1.157 39 A CA 1.202 53.291 52.037 0.086 0.000 0.689 39 A CB -0.745 18.308 19.000 0.089 0.000 0.787 39 A HN 0.461 nan 8.150 nan 0.000 0.465 40 M N -1.341 118.266 119.600 0.012 0.000 2.419 40 M HA 0.217 4.694 4.480 -0.006 0.000 0.252 40 M C 1.253 177.525 176.300 -0.046 0.000 1.143 40 M CA 0.605 55.894 55.300 -0.018 0.000 0.985 40 M CB 0.451 33.037 32.600 -0.022 0.000 1.489 40 M HN 0.544 nan 8.290 nan 0.000 0.484 41 G N 0.721 109.485 108.800 -0.059 0.000 2.175 41 G HA2 -0.322 3.635 3.960 -0.006 0.000 0.265 41 G HA3 -0.322 3.635 3.960 -0.006 0.000 0.265 41 G C 0.693 175.509 174.900 -0.140 0.000 0.979 41 G CA 0.479 45.525 45.100 -0.089 0.000 0.663 41 G HN 0.614 nan 8.290 nan 0.000 0.533 42 A N 0.180 122.900 122.820 -0.168 0.000 2.345 42 A HA 0.624 4.941 4.320 -0.006 0.000 0.225 42 A C 2.339 179.719 177.584 -0.339 0.000 1.243 42 A CA 1.274 53.196 52.037 -0.191 0.000 0.875 42 A CB -0.378 18.544 19.000 -0.130 0.000 0.929 42 A HN 1.427 nan 8.150 nan 0.000 0.502 43 G N 0.794 109.237 108.800 -0.595 0.000 2.476 43 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.218 43 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.218 43 G C 1.190 175.673 174.900 -0.695 0.000 1.164 43 G CA 1.150 45.466 45.100 -1.307 0.000 0.768 43 G HN 0.677 nan 8.290 nan 0.000 0.560 44 E N -0.004 119.962 120.200 -0.390 0.000 2.253 44 E HA -0.198 4.149 4.350 -0.006 0.000 0.202 44 E C 2.501 179.014 176.600 -0.145 0.000 1.014 44 E CA 0.803 57.084 56.400 -0.199 0.000 0.823 44 E CB -0.148 29.471 29.700 -0.136 0.000 0.736 44 E HN 0.374 nan 8.360 nan 0.000 0.478 45 R N 0.456 120.859 120.500 -0.162 0.000 2.299 45 R HA 0.051 4.388 4.340 -0.006 0.000 0.197 45 R C -0.032 176.222 176.300 -0.076 0.000 0.971 45 R CA -0.049 55.990 56.100 -0.102 0.000 1.030 45 R CB 0.493 30.735 30.300 -0.096 0.000 0.932 45 R HN -0.058 nan 8.270 nan 0.000 0.477 46 V N 2.114 121.977 119.914 -0.085 0.000 2.427 46 V HA -0.003 4.114 4.120 -0.006 0.000 0.268 46 V C 1.067 177.172 176.094 0.018 0.000 1.046 46 V CA 0.102 62.398 62.300 -0.006 0.000 0.970 46 V CB 1.398 33.282 31.823 0.101 0.000 1.001 46 V HN 0.109 nan 8.190 nan 0.000 0.476 47 V N 2.151 122.069 119.914 0.007 0.000 3.528 47 V HA 0.768 4.885 4.120 -0.006 0.000 0.294 47 V C 0.573 176.672 176.094 0.009 0.000 1.404 47 V CA 0.649 62.955 62.300 0.010 0.000 1.065 47 V CB 0.142 31.965 31.823 0.001 0.000 0.904 47 V HN 0.921 nan 8.190 nan 0.000 0.435 48 G N -0.257 108.543 108.800 -0.001 0.000 2.616 48 G HA2 0.601 4.558 3.960 -0.006 0.000 0.294 48 G HA3 0.601 4.558 3.960 -0.006 0.000 0.294 48 G C -1.369 173.493 174.900 -0.063 0.000 1.489 48 G CA 0.141 45.227 45.100 -0.023 0.000 0.836 48 G HN 1.221 nan 8.290 nan 0.000 0.527 49 V N -1.786 118.047 119.914 -0.135 0.000 3.165 49 V HA 0.929 5.046 4.120 -0.006 0.000 0.309 49 V C -0.883 175.098 176.094 -0.188 0.000 1.267 49 V CA -0.722 61.460 62.300 -0.195 0.000 1.067 49 V CB 1.956 33.570 31.823 -0.349 0.000 1.082 49 V HN 1.007 nan 8.190 nan 0.000 0.451 50 D N -0.773 119.536 120.400 -0.152 0.000 2.487 50 D HA 0.329 4.966 4.640 -0.006 0.000 0.262 50 D C 0.475 176.680 176.300 -0.157 0.000 1.130 50 D CA -0.403 53.529 54.000 -0.115 0.000 1.038 50 D CB 1.848 42.645 40.800 -0.005 0.000 1.142 50 D HN 0.697 nan 8.370 nan 0.000 0.575 51 E N -1.086 118.936 120.200 -0.296 0.000 2.338 51 E HA -0.100 4.246 4.350 -0.006 0.000 0.197 51 E C 1.393 177.933 176.600 -0.100 0.000 1.007 51 E CA 1.164 57.397 56.400 -0.278 0.000 0.849 51 E CB -0.111 29.131 29.700 -0.764 0.000 0.774 51 E HN 0.664 nan 8.360 nan 0.000 0.506 52 T N -1.956 112.588 114.554 -0.018 0.000 3.148 52 T HA 0.021 4.368 4.350 -0.006 0.000 0.253 52 T C 0.792 175.574 174.700 0.136 0.000 1.134 52 T CA -0.070 62.129 62.100 0.165 0.000 1.051 52 T CB 0.111 69.202 68.868 0.372 0.000 0.959 52 T HN -0.209 nan 8.240 nan 0.000 0.525 53 T N 2.788 117.379 114.554 0.062 0.000 2.743 53 T HA 0.455 4.801 4.350 -0.006 0.000 0.293 53 T C 0.825 175.588 174.700 0.104 0.000 0.945 53 T CA -0.301 61.810 62.100 0.019 0.000 1.030 53 T CB 1.205 69.981 68.868 -0.153 0.000 0.912 53 T HN 0.452 nan 8.240 nan 0.000 0.483 54 S N 2.287 118.062 115.700 0.125 0.000 2.893 54 S HA 0.304 4.770 4.470 -0.006 0.000 0.258 54 S C -0.484 174.236 174.600 0.199 0.000 1.034 54 S CA -0.534 57.765 58.200 0.165 0.000 1.167 54 S CB 0.094 63.378 63.200 0.141 0.000 1.137 54 S HN 0.615 nan 8.310 nan 0.000 0.650 55 Y N 1.979 122.249 120.300 -0.050 0.000 2.552 55 Y HA 0.610 5.157 4.550 -0.006 0.000 0.337 55 Y C -3.009 172.758 175.900 -0.222 0.000 1.094 55 Y CA -1.613 56.431 58.100 -0.093 0.000 1.028 55 Y CB 2.121 40.552 38.460 -0.047 0.000 1.321 55 Y HN -0.036 nan 8.280 nan 0.000 0.456 56 P HA 0.281 nan 4.420 nan 0.000 0.276 56 P C -2.529 174.419 177.300 -0.587 0.000 1.261 56 P CA -1.488 60.909 63.100 -1.172 0.000 0.800 56 P CB 1.147 32.301 31.700 -0.910 0.000 1.066 57 P HA -0.225 nan 4.420 nan 0.000 0.218 57 P C 1.336 178.564 177.300 -0.120 0.000 1.150 57 P CA 1.753 64.749 63.100 -0.174 0.000 0.841 57 P CB -0.223 31.406 31.700 -0.118 0.000 0.784 58 E N -0.855 119.259 120.200 -0.144 0.000 2.482 58 E HA -0.084 4.263 4.350 -0.006 0.000 0.196 58 E C 1.225 177.801 176.600 -0.039 0.000 1.047 58 E CA 1.424 57.793 56.400 -0.053 0.000 0.869 58 E CB -1.294 28.414 29.700 0.014 0.000 0.836 58 E HN 0.332 nan 8.360 nan 0.000 0.520 59 T N -1.860 112.618 114.554 -0.127 0.000 3.055 59 T HA 0.241 4.588 4.350 -0.006 0.000 0.265 59 T C 2.008 176.758 174.700 0.083 0.000 1.111 59 T CA 0.621 62.672 62.100 -0.081 0.000 1.118 59 T CB -0.003 68.734 68.868 -0.218 0.000 0.909 59 T HN 0.207 nan 8.240 nan 0.000 0.501 60 A N 2.837 125.693 122.820 0.061 0.000 2.076 60 A HA -0.113 4.203 4.320 -0.006 0.000 0.220 60 A C 2.274 179.895 177.584 0.061 0.000 1.160 60 A CA 1.624 53.703 52.037 0.069 0.000 0.653 60 A CB -0.653 18.353 19.000 0.010 0.000 0.801 60 A HN 0.842 nan 8.150 nan 0.000 0.455 61 K N -0.870 119.565 120.400 0.059 0.000 2.400 61 K HA 0.283 4.600 4.320 -0.006 0.000 0.194 61 K C 0.174 176.817 176.600 0.071 0.000 1.033 61 K CA -0.001 56.316 56.287 0.049 0.000 1.021 61 K CB -0.221 32.301 32.500 0.037 0.000 0.808 61 K HN 0.386 nan 8.250 nan 0.000 0.505 62 L N 2.934 124.223 121.223 0.110 0.000 2.379 62 L HA 0.380 4.716 4.340 -0.006 0.000 0.269 62 L C -2.132 174.857 176.870 0.198 0.000 1.084 62 L CA -2.769 52.136 54.840 0.108 0.000 0.802 62 L CB 0.833 42.926 42.059 0.057 0.000 1.175 62 L HN 0.024 nan 8.230 nan 0.000 0.448 63 P HA 0.083 nan 4.420 nan 0.000 0.275 63 P C -1.278 176.145 177.300 0.205 0.000 1.227 63 P CA -0.063 63.134 63.100 0.161 0.000 0.781 63 P CB 0.498 32.242 31.700 0.073 0.000 0.906 64 H N 2.896 121.950 119.070 -0.027 0.000 2.595 64 H HA 0.466 5.018 4.556 -0.006 0.000 0.313 64 H C -0.092 175.201 175.328 -0.059 0.000 1.023 64 H CA -0.651 55.367 56.048 -0.050 0.000 1.218 64 H CB 1.037 30.759 29.762 -0.066 0.000 1.403 64 H HN 0.281 nan 8.280 nan 0.000 0.477 65 I N 2.453 123.036 120.570 0.023 0.000 2.466 65 I HA 0.332 4.499 4.170 -0.006 0.000 0.289 65 I C 0.816 176.917 176.117 -0.027 0.000 1.026 65 I CA -0.431 60.872 61.300 0.006 0.000 1.078 65 I CB 1.920 39.932 38.000 0.019 0.000 1.249 65 I HN 0.874 nan 8.210 nan 0.000 0.429 66 G N 4.615 113.403 108.800 -0.020 0.000 2.692 66 G HA2 -0.266 3.691 3.960 -0.006 0.000 0.248 66 G HA3 -0.266 3.691 3.960 -0.006 0.000 0.248 66 G C -1.344 173.466 174.900 -0.150 0.000 1.340 66 G CA -0.215 44.904 45.100 0.031 0.000 0.896 66 G HN 0.534 nan 8.290 nan 0.000 0.570 67 Y N -0.723 119.589 120.300 0.021 0.000 2.545 67 Y HA 0.511 5.060 4.550 -0.003 0.000 0.348 67 Y C 1.338 177.249 175.900 0.017 0.000 1.002 67 Y CA -0.477 57.620 58.100 -0.005 0.000 1.039 67 Y CB 1.099 39.480 38.460 -0.132 0.000 1.271 67 Y HN 0.800 nan 8.280 nan 0.000 0.467 68 W N 0.626 122.064 121.300 0.230 0.000 2.392 68 W HA -0.044 4.614 4.660 -0.004 0.000 0.279 68 W C 0.358 176.993 176.519 0.194 0.000 1.225 68 W CA 1.206 58.669 57.345 0.197 0.000 1.233 68 W CB -0.396 29.224 29.460 0.267 0.000 1.122 68 W HN 0.529 nan 8.180 nan 0.000 0.561 69 K N 0.204 120.275 120.400 -0.549 0.000 2.418 69 K HA -0.010 4.307 4.320 -0.006 0.000 0.195 69 K C 0.830 177.322 176.600 -0.181 0.000 1.035 69 K CA 0.688 56.663 56.287 -0.520 0.000 1.003 69 K CB 0.065 32.070 32.500 -0.826 0.000 0.793 69 K HN -0.039 nan 8.250 nan 0.000 0.494 70 Q N 1.147 120.917 119.800 -0.050 0.000 3.662 70 Q HA 0.225 4.562 4.340 -0.006 0.000 0.237 70 Q C -1.081 174.971 176.000 0.087 0.000 0.895 70 Q CA -0.091 55.720 55.803 0.014 0.000 0.767 70 Q CB 1.015 29.746 28.738 -0.013 0.000 1.469 70 Q HN 0.188 nan 8.270 nan 0.000 0.424 71 L N 0.627 121.901 121.223 0.085 0.000 2.467 71 L HA 0.257 4.594 4.340 -0.006 0.000 0.270 71 L C 0.796 177.707 176.870 0.068 0.000 1.205 71 L CA 0.098 54.992 54.840 0.090 0.000 0.828 71 L CB 0.620 42.734 42.059 0.092 0.000 1.101 71 L HN 0.223 nan 8.230 nan 0.000 0.479 72 S N 0.407 116.144 115.700 0.061 0.000 2.498 72 S HA 0.225 4.691 4.470 -0.006 0.000 0.324 72 S C 0.819 175.442 174.600 0.039 0.000 1.071 72 S CA -0.676 57.553 58.200 0.048 0.000 1.113 72 S CB 1.436 64.664 63.200 0.047 0.000 0.976 72 S HN 0.651 nan 8.310 nan 0.000 0.462 73 S N 4.240 119.960 115.700 0.034 0.000 2.353 73 S HA -0.133 4.334 4.470 -0.006 0.000 0.222 73 S C 1.571 176.185 174.600 0.024 0.000 1.035 73 S CA 1.934 60.151 58.200 0.028 0.000 1.025 73 S CB -0.372 62.843 63.200 0.025 0.000 0.902 73 S HN 0.874 nan 8.310 nan 0.000 0.440 74 E N 0.793 121.006 120.200 0.023 0.000 2.077 74 E HA -0.042 4.304 4.350 -0.006 0.000 0.193 74 E C 2.289 178.901 176.600 0.020 0.000 0.989 74 E CA 1.083 57.495 56.400 0.020 0.000 0.800 74 E CB -0.711 29.000 29.700 0.019 0.000 0.746 74 E HN 0.519 nan 8.360 nan 0.000 0.452 75 G N 0.798 109.612 108.800 0.024 0.000 2.418 75 G HA2 -0.237 3.720 3.960 -0.006 0.000 0.217 75 G HA3 -0.237 3.720 3.960 -0.006 0.000 0.217 75 G C 1.641 176.553 174.900 0.020 0.000 1.158 75 G CA 0.831 45.945 45.100 0.024 0.000 0.771 75 G HN 0.147 nan 8.290 nan 0.000 0.545 76 I N 0.236 120.819 120.570 0.022 0.000 2.202 76 I HA -0.084 4.082 4.170 -0.006 0.000 0.242 76 I C 2.687 178.812 176.117 0.014 0.000 1.091 76 I CA 0.671 61.982 61.300 0.017 0.000 1.368 76 I CB -0.187 37.827 38.000 0.022 0.000 1.058 76 I HN 0.104 nan 8.210 nan 0.000 0.410 77 L N 0.436 121.667 121.223 0.015 0.000 2.141 77 L HA -0.178 4.158 4.340 -0.006 0.000 0.209 77 L C 2.740 179.617 176.870 0.010 0.000 1.094 77 L CA 1.457 56.304 54.840 0.012 0.000 0.763 77 L CB -0.664 41.402 42.059 0.012 0.000 0.908 77 L HN 0.379 nan 8.230 nan 0.000 0.437 78 S N -0.020 115.688 115.700 0.012 0.000 2.465 78 S HA -0.142 4.325 4.470 -0.006 0.000 0.241 78 S C 1.665 176.271 174.600 0.010 0.000 1.000 78 S CA 0.887 59.094 58.200 0.011 0.000 0.964 78 S CB -0.479 62.729 63.200 0.013 0.000 0.763 78 S HN 0.468 nan 8.310 nan 0.000 0.512 79 L N 0.053 121.282 121.223 0.009 0.000 2.592 79 L HA 0.335 4.671 4.340 -0.006 0.000 0.227 79 L C 0.446 177.318 176.870 0.004 0.000 1.127 79 L CA -0.285 54.559 54.840 0.008 0.000 0.884 79 L CB -0.405 41.658 42.059 0.007 0.000 1.065 79 L HN 0.209 nan 8.230 nan 0.000 0.457 80 R N -0.452 120.050 120.500 0.004 0.000 3.205 80 R HA -0.141 4.196 4.340 -0.006 0.000 0.249 80 R C -2.390 173.909 176.300 -0.001 0.000 0.937 80 R CA -0.114 55.987 56.100 0.002 0.000 0.641 80 R CB -1.677 28.623 30.300 0.001 0.000 1.114 80 R HN 0.267 nan 8.270 nan 0.000 0.451 81 P HA 0.104 nan 4.420 nan 0.000 0.281 81 P C -0.319 176.978 177.300 -0.006 0.000 1.249 81 P CA -0.319 62.778 63.100 -0.005 0.000 0.810 81 P CB 1.033 32.731 31.700 -0.004 0.000 1.008 82 D N -0.095 120.299 120.400 -0.010 0.000 2.262 82 D HA 0.014 4.651 4.640 -0.006 0.000 0.212 82 D C 0.660 176.953 176.300 -0.011 0.000 0.964 82 D CA 1.195 55.189 54.000 -0.011 0.000 0.875 82 D CB 0.429 41.220 40.800 -0.014 0.000 0.996 82 D HN 0.498 nan 8.370 nan 0.000 0.497 83 S N -0.536 115.155 115.700 -0.015 0.000 2.588 83 S HA 0.594 5.061 4.470 -0.006 0.000 0.275 83 S C -0.859 173.730 174.600 -0.019 0.000 1.130 83 S CA -0.854 57.336 58.200 -0.017 0.000 0.855 83 S CB 2.711 65.898 63.200 -0.023 0.000 1.116 83 S HN -0.168 nan 8.310 nan 0.000 0.472 84 V N 2.171 122.074 119.914 -0.018 0.000 2.487 84 V HA 0.515 4.631 4.120 -0.006 0.000 0.298 84 V C -0.778 175.292 176.094 -0.039 0.000 1.028 84 V CA -0.600 61.687 62.300 -0.021 0.000 0.860 84 V CB 1.329 33.150 31.823 -0.003 0.000 0.991 84 V HN 0.883 nan 8.190 nan 0.000 0.427 85 I N 4.345 124.875 120.570 -0.067 0.000 2.362 85 I HA 0.645 4.812 4.170 -0.006 0.000 0.289 85 I C 0.105 176.117 176.117 -0.175 0.000 0.994 85 I CA 0.119 61.350 61.300 -0.115 0.000 1.158 85 I CB 1.943 39.863 38.000 -0.133 0.000 1.315 85 I HN 0.697 nan 8.210 nan 0.000 0.451 86 T N 4.080 118.514 114.554 -0.200 0.000 2.665 86 T HA 0.405 4.751 4.350 -0.006 0.000 0.303 86 T C -1.779 172.752 174.700 -0.282 0.000 1.334 86 T CA -0.515 61.417 62.100 -0.280 0.000 1.011 86 T CB 0.738 69.589 68.868 -0.029 0.000 1.573 86 T HN 0.412 nan 8.240 nan 0.000 0.492 87 W N 1.716 122.978 121.300 -0.063 0.000 2.184 87 W HA 0.377 5.034 4.660 -0.005 0.000 0.338 87 W C 1.959 178.488 176.519 0.016 0.000 1.257 87 W CA -0.319 56.964 57.345 -0.104 0.000 1.243 87 W CB 0.508 29.769 29.460 -0.332 0.000 1.122 87 W HN 0.770 nan 8.180 nan 0.000 0.585 88 Q N 1.079 121.067 119.800 0.313 0.000 2.170 88 Q HA -0.234 4.102 4.340 -0.006 0.000 0.203 88 Q C 1.189 177.315 176.000 0.210 0.000 0.976 88 Q CA 1.694 57.618 55.803 0.201 0.000 0.858 88 Q CB -0.027 28.803 28.738 0.153 0.000 0.907 88 Q HN 0.562 nan 8.270 nan 0.000 0.433 89 D N -0.902 119.657 120.400 0.266 0.000 2.358 89 D HA 0.147 4.783 4.640 -0.006 0.000 0.224 89 D C -0.087 176.457 176.300 0.406 0.000 1.123 89 D CA 0.026 54.191 54.000 0.275 0.000 0.833 89 D CB -0.069 40.872 40.800 0.235 0.000 0.946 89 D HN 0.191 nan 8.370 nan 0.000 0.505 90 A N -0.051 123.051 122.820 0.469 0.000 2.406 90 A HA 0.610 4.926 4.320 -0.006 0.000 0.243 90 A C 0.758 178.504 177.584 0.269 0.000 1.082 90 A CA 0.364 52.718 52.037 0.529 0.000 0.786 90 A CB 0.445 19.731 19.000 0.477 0.000 1.029 90 A HN 0.408 nan 8.150 nan 0.000 0.495 91 G N -0.325 108.587 108.800 0.187 0.000 2.600 91 G HA2 0.650 4.606 3.960 -0.006 0.000 0.293 91 G HA3 0.650 4.606 3.960 -0.006 0.000 0.293 91 G C -3.359 171.581 174.900 0.067 0.000 1.408 91 G CA -0.824 44.339 45.100 0.104 0.000 0.782 91 G HN 0.583 nan 8.290 nan 0.000 0.482 92 P HA 0.124 nan 4.420 nan 0.000 0.271 92 P C 0.064 177.397 177.300 0.055 0.000 1.218 92 P CA -0.030 63.096 63.100 0.043 0.000 0.780 92 P CB 1.836 33.552 31.700 0.027 0.000 0.901 93 Q N 2.390 122.223 119.800 0.054 0.000 2.181 93 Q HA -0.150 4.187 4.340 -0.006 0.000 0.205 93 Q C 1.652 177.679 176.000 0.045 0.000 0.980 93 Q CA 1.495 57.331 55.803 0.056 0.000 0.862 93 Q CB -0.981 27.787 28.738 0.051 0.000 0.905 93 Q HN 0.401 nan 8.270 nan 0.000 0.429 94 I N -0.303 120.289 120.570 0.036 0.000 2.454 94 I HA -0.179 3.987 4.170 -0.006 0.000 0.254 94 I C 1.518 177.654 176.117 0.032 0.000 1.156 94 I CA 0.895 62.214 61.300 0.030 0.000 1.433 94 I CB -0.439 37.576 38.000 0.024 0.000 1.082 94 I HN 0.111 nan 8.210 nan 0.000 0.432 95 V N 1.020 120.957 119.914 0.038 0.000 2.453 95 V HA -0.226 3.890 4.120 -0.006 0.000 0.247 95 V C 2.534 178.653 176.094 0.041 0.000 1.048 95 V CA 1.171 63.494 62.300 0.039 0.000 1.049 95 V CB -0.380 31.471 31.823 0.046 0.000 0.672 95 V HN 0.343 nan 8.190 nan 0.000 0.457 96 L N -0.313 120.939 121.223 0.048 0.000 2.093 96 L HA -0.154 4.182 4.340 -0.006 0.000 0.208 96 L C 2.342 179.233 176.870 0.035 0.000 1.085 96 L CA 1.405 56.273 54.840 0.047 0.000 0.755 96 L CB -0.739 41.355 42.059 0.057 0.000 0.904 96 L HN 0.325 nan 8.230 nan 0.000 0.435 97 D N -0.053 120.367 120.400 0.033 0.000 2.084 97 D HA -0.191 4.445 4.640 -0.006 0.000 0.194 97 D C 2.312 178.626 176.300 0.023 0.000 0.990 97 D CA 1.103 55.119 54.000 0.027 0.000 0.826 97 D CB -0.217 40.598 40.800 0.025 0.000 0.971 97 D HN 0.339 nan 8.370 nan 0.000 0.453 98 Q N 0.066 119.880 119.800 0.023 0.000 2.077 98 Q HA -0.145 4.191 4.340 -0.006 0.000 0.206 98 Q C 2.542 178.553 176.000 0.019 0.000 0.989 98 Q CA 0.939 56.754 55.803 0.020 0.000 0.853 98 Q CB -0.266 28.484 28.738 0.021 0.000 0.907 98 Q HN 0.339 nan 8.270 nan 0.000 0.418 99 L N 0.072 121.307 121.223 0.022 0.000 2.079 99 L HA -0.206 4.131 4.340 -0.006 0.000 0.210 99 L C 2.531 179.410 176.870 0.015 0.000 1.081 99 L CA 1.235 56.086 54.840 0.019 0.000 0.752 99 L CB -0.398 41.674 42.059 0.022 0.000 0.896 99 L HN 0.189 nan 8.230 nan 0.000 0.433 100 R N -0.210 120.300 120.500 0.017 0.000 2.115 100 R HA -0.051 4.285 4.340 -0.006 0.000 0.226 100 R C 2.422 178.730 176.300 0.012 0.000 1.100 100 R CA 1.082 57.190 56.100 0.014 0.000 0.980 100 R CB -0.327 29.983 30.300 0.016 0.000 0.875 100 R HN 0.330 nan 8.270 nan 0.000 0.445 101 A N 0.826 123.654 122.820 0.013 0.000 1.969 101 A HA -0.122 4.195 4.320 -0.006 0.000 0.218 101 A C 1.698 179.287 177.584 0.010 0.000 1.169 101 A CA 1.016 53.060 52.037 0.011 0.000 0.635 101 A CB -0.044 18.963 19.000 0.012 0.000 0.810 101 A HN 0.144 nan 8.150 nan 0.000 0.445 102 Q N -0.358 119.448 119.800 0.010 0.000 2.329 102 Q HA 0.028 4.365 4.340 -0.006 0.000 0.208 102 Q C -0.227 175.777 176.000 0.007 0.000 0.934 102 Q CA 0.313 56.121 55.803 0.008 0.000 0.951 102 Q CB 0.132 28.876 28.738 0.009 0.000 1.017 102 Q HN 0.604 nan 8.270 nan 0.000 0.490 103 K N -1.698 118.706 120.400 0.006 0.000 3.341 103 K HA -0.130 4.187 4.320 -0.006 0.000 0.305 103 K C -0.238 176.364 176.600 0.003 0.000 1.270 103 K CA 0.332 56.622 56.287 0.005 0.000 0.897 103 K CB -2.700 29.802 32.500 0.003 0.000 1.264 103 K HN 0.085 nan 8.250 nan 0.000 0.468 104 V N 2.036 121.953 119.914 0.005 0.000 2.498 104 V HA 0.107 4.223 4.120 -0.006 0.000 0.279 104 V C 1.175 177.270 176.094 0.002 0.000 1.048 104 V CA -0.569 61.733 62.300 0.003 0.000 0.967 104 V CB 1.415 33.241 31.823 0.005 0.000 0.988 104 V HN 0.267 nan 8.190 nan 0.000 0.473 105 N N 3.952 122.651 118.700 -0.002 0.000 2.402 105 N HA 0.171 4.907 4.740 -0.006 0.000 0.259 105 N C -0.767 174.740 175.510 -0.005 0.000 1.167 105 N CA -0.423 52.624 53.050 -0.004 0.000 0.949 105 N CB 0.716 39.199 38.487 -0.008 0.000 1.212 105 N HN 0.465 nan 8.380 nan 0.000 0.493 106 V N 4.273 124.187 119.914 0.001 0.000 2.432 106 V HA 0.260 4.377 4.120 -0.006 0.000 0.275 106 V C 0.155 176.248 176.094 -0.002 0.000 1.043 106 V CA -0.568 61.733 62.300 0.002 0.000 0.925 106 V CB 1.421 33.253 31.823 0.014 0.000 0.985 106 V HN 0.312 nan 8.190 nan 0.000 0.466 107 V N 4.553 124.457 119.914 -0.015 0.000 2.487 107 V HA 0.657 4.774 4.120 -0.006 0.000 0.298 107 V C 0.155 176.229 176.094 -0.032 0.000 1.028 107 V CA -0.412 61.874 62.300 -0.023 0.000 0.860 107 V CB 2.119 33.919 31.823 -0.039 0.000 0.991 107 V HN 1.014 nan 8.190 nan 0.000 0.427 108 T N 3.101 117.650 114.554 -0.009 0.000 2.887 108 T HA 0.889 5.236 4.350 -0.006 0.000 0.288 108 T C -0.983 173.730 174.700 0.021 0.000 1.021 108 T CA -0.712 61.391 62.100 0.004 0.000 1.000 108 T CB 1.801 70.704 68.868 0.059 0.000 1.034 108 T HN 0.261 nan 8.240 nan 0.000 0.467 109 L N 2.457 123.706 121.223 0.044 0.000 2.354 109 L HA 0.665 5.001 4.340 -0.006 0.000 0.264 109 L C -2.444 174.602 176.870 0.293 0.000 1.008 109 L CA -2.362 52.548 54.840 0.116 0.000 0.819 109 L CB 2.514 44.596 42.059 0.039 0.000 1.339 109 L HN 0.508 nan 8.230 nan 0.000 0.420 110 P HA 0.199 nan 4.420 nan 0.000 0.287 110 P C -0.609 176.777 177.300 0.143 0.000 1.281 110 P CA -0.558 62.643 63.100 0.168 0.000 0.781 110 P CB 0.903 32.654 31.700 0.086 0.000 0.903 111 R N 1.572 121.999 120.500 -0.122 0.000 2.334 111 R HA 0.287 4.624 4.340 -0.006 0.000 0.216 111 R C -0.221 175.860 176.300 -0.365 0.000 0.905 111 R CA -0.072 55.641 56.100 -0.645 0.000 1.064 111 R CB 0.103 29.335 30.300 -1.780 0.000 1.046 111 R HN 0.170 nan 8.270 nan 0.000 0.508 112 V N 3.014 122.822 119.914 -0.177 0.000 2.656 112 V HA 0.413 4.529 4.120 -0.006 0.000 0.307 112 V C -2.041 174.021 176.094 -0.053 0.000 1.051 112 V CA -2.118 60.117 62.300 -0.108 0.000 0.893 112 V CB 2.277 34.055 31.823 -0.075 0.000 0.999 112 V HN 0.177 nan 8.190 nan 0.000 0.426 113 P HA 0.396 nan 4.420 nan 0.000 0.278 113 P C -0.767 176.488 177.300 -0.075 0.000 1.266 113 P CA -0.606 62.460 63.100 -0.057 0.000 0.807 113 P CB 1.353 33.028 31.700 -0.042 0.000 1.094 114 A N 0.951 123.724 122.820 -0.078 0.000 3.004 114 A HA 0.479 4.796 4.320 -0.006 0.000 0.286 114 A C 0.619 178.156 177.584 -0.078 0.000 1.632 114 A CA -0.101 51.886 52.037 -0.083 0.000 1.339 114 A CB -1.444 17.510 19.000 -0.077 0.000 1.136 114 A HN 0.623 nan 8.150 nan 0.000 0.577 115 T N -1.941 112.561 114.554 -0.087 0.000 2.901 115 T HA 0.557 4.903 4.350 -0.006 0.000 0.293 115 T C 0.935 175.532 174.700 -0.171 0.000 1.084 115 T CA -0.758 61.275 62.100 -0.110 0.000 1.008 115 T CB 0.912 69.723 68.868 -0.096 0.000 1.170 115 T HN 0.123 nan 8.240 nan 0.000 0.509 116 L N 0.370 121.439 121.223 -0.257 0.000 2.083 116 L HA -0.024 4.313 4.340 -0.006 0.000 0.209 116 L C 2.936 179.412 176.870 -0.656 0.000 1.083 116 L CA 1.798 56.318 54.840 -0.534 0.000 0.752 116 L CB -0.455 41.241 42.059 -0.605 0.000 0.899 116 L HN 0.933 nan 8.230 nan 0.000 0.433 117 E N 0.025 120.010 120.200 -0.357 0.000 2.058 117 E HA -0.325 4.021 4.350 -0.006 0.000 0.194 117 E C 2.185 178.729 176.600 -0.093 0.000 0.997 117 E CA 1.559 57.843 56.400 -0.193 0.000 0.801 117 E CB 0.051 29.696 29.700 -0.091 0.000 0.746 117 E HN 0.281 nan 8.360 nan 0.000 0.450 118 Q N 0.431 120.183 119.800 -0.080 0.000 2.119 118 Q HA -0.131 4.205 4.340 -0.006 0.000 0.201 118 Q C 2.097 178.113 176.000 0.027 0.000 0.972 118 Q CA 1.843 57.639 55.803 -0.013 0.000 0.847 118 Q CB -0.280 28.449 28.738 -0.015 0.000 0.903 118 Q HN 0.450 nan 8.270 nan 0.000 0.433 119 M N -1.164 118.429 119.600 -0.011 0.000 2.065 119 M HA -0.242 4.235 4.480 -0.006 0.000 0.259 119 M C 1.586 178.008 176.300 0.203 0.000 1.071 119 M CA 1.791 57.137 55.300 0.077 0.000 1.109 119 M CB -0.390 32.231 32.600 0.034 0.000 1.313 119 M HN 0.384 nan 8.290 nan 0.000 0.408 120 Y N 0.152 120.468 120.300 0.027 0.000 2.151 120 Y HA -0.279 4.267 4.550 -0.005 0.000 0.284 120 Y C 2.681 178.593 175.900 0.020 0.000 1.166 120 Y CA 0.483 58.595 58.100 0.020 0.000 1.163 120 Y CB -0.625 37.843 38.460 0.014 0.000 0.974 120 Y HN 0.498 nan 8.280 nan 0.000 0.511 121 A N 0.900 123.833 122.820 0.187 0.000 1.908 121 A HA -0.235 4.081 4.320 -0.006 0.000 0.218 121 A C 1.876 179.514 177.584 0.089 0.000 1.181 121 A CA 2.032 54.134 52.037 0.110 0.000 0.627 121 A CB -0.703 18.343 19.000 0.077 0.000 0.818 121 A HN 0.433 nan 8.150 nan 0.000 0.445 122 N N 0.157 118.917 118.700 0.101 0.000 2.120 122 N HA -0.083 4.654 4.740 -0.006 0.000 0.188 122 N C 1.588 177.133 175.510 0.059 0.000 1.024 122 N CA 1.495 54.595 53.050 0.084 0.000 0.852 122 N CB -0.515 38.047 38.487 0.124 0.000 1.003 122 N HN 0.562 nan 8.380 nan 0.000 0.424 123 I N 0.837 121.457 120.570 0.084 0.000 2.208 123 I HA -0.267 3.900 4.170 -0.006 0.000 0.245 123 I C 2.282 178.415 176.117 0.027 0.000 1.097 123 I CA 1.148 62.480 61.300 0.055 0.000 1.363 123 I CB -0.098 37.945 38.000 0.072 0.000 1.051 123 I HN 0.100 nan 8.210 nan 0.000 0.413 124 R N 0.025 120.548 120.500 0.038 0.000 2.075 124 R HA -0.190 4.147 4.340 -0.006 0.000 0.232 124 R C 2.335 178.642 176.300 0.011 0.000 1.126 124 R CA 1.219 57.331 56.100 0.019 0.000 0.963 124 R CB -0.326 29.990 30.300 0.028 0.000 0.858 124 R HN 0.422 nan 8.270 nan 0.000 0.435 125 Q N 0.819 120.630 119.800 0.018 0.000 2.084 125 Q HA -0.170 4.166 4.340 -0.006 0.000 0.202 125 Q C 2.041 178.037 176.000 -0.008 0.000 0.978 125 Q CA 1.320 57.127 55.803 0.008 0.000 0.844 125 Q CB 0.028 28.774 28.738 0.013 0.000 0.898 125 Q HN 0.357 nan 8.270 nan 0.000 0.426 126 L N -0.016 121.199 121.223 -0.013 0.000 1.976 126 L HA -0.179 4.157 4.340 -0.006 0.000 0.209 126 L C 2.604 179.458 176.870 -0.027 0.000 1.071 126 L CA 1.137 55.959 54.840 -0.030 0.000 0.746 126 L CB -0.681 41.356 42.059 -0.037 0.000 0.890 126 L HN 0.295 nan 8.230 nan 0.000 0.432 127 A N -0.217 122.591 122.820 -0.020 0.000 1.958 127 A HA -0.309 4.008 4.320 -0.006 0.000 0.221 127 A C 2.360 179.931 177.584 -0.022 0.000 1.178 127 A CA 2.301 54.325 52.037 -0.023 0.000 0.642 127 A CB -0.537 18.451 19.000 -0.020 0.000 0.816 127 A HN 0.370 nan 8.150 nan 0.000 0.453 128 K N -1.299 119.091 120.400 -0.017 0.000 1.984 128 K HA -0.117 4.199 4.320 -0.006 0.000 0.209 128 K C 2.145 178.734 176.600 -0.018 0.000 1.046 128 K CA 1.772 58.050 56.287 -0.015 0.000 0.934 128 K CB -0.446 32.049 32.500 -0.009 0.000 0.717 128 K HN 0.418 nan 8.250 nan 0.000 0.438 129 T N 1.943 116.486 114.554 -0.020 0.000 2.685 129 T HA -0.166 4.180 4.350 -0.006 0.000 0.268 129 T C 1.575 176.258 174.700 -0.028 0.000 1.034 129 T CA 1.526 63.612 62.100 -0.023 0.000 1.149 129 T CB -0.109 68.742 68.868 -0.027 0.000 0.860 129 T HN 0.204 nan 8.240 nan 0.000 0.449 130 L N 0.355 121.558 121.223 -0.033 0.000 2.591 130 L HA 0.165 4.502 4.340 -0.006 0.000 0.228 130 L C 0.441 177.290 176.870 -0.036 0.000 1.133 130 L CA 0.171 54.988 54.840 -0.039 0.000 0.880 130 L CB -0.452 41.579 42.059 -0.047 0.000 1.033 130 L HN 0.332 nan 8.230 nan 0.000 0.450 131 Q N 0.181 119.963 119.800 -0.029 0.000 2.459 131 Q HA -0.141 4.196 4.340 -0.006 0.000 0.314 131 Q C -0.248 175.735 176.000 -0.029 0.000 1.432 131 Q CA 0.527 56.315 55.803 -0.027 0.000 0.823 131 Q CB -1.528 27.195 28.738 -0.025 0.000 1.124 131 Q HN 0.438 nan 8.270 nan 0.000 0.392 132 V N -4.783 115.113 119.914 -0.030 0.000 3.301 132 V HA 0.183 4.300 4.120 -0.006 0.000 0.477 132 V C -1.556 174.522 176.094 -0.028 0.000 1.564 132 V CA -0.496 61.785 62.300 -0.031 0.000 1.946 132 V CB 0.565 32.366 31.823 -0.038 0.000 1.281 132 V HN 0.050 nan 8.190 nan 0.000 0.655 133 P HA -0.205 nan 4.420 nan 0.000 0.216 133 P C 1.342 178.626 177.300 -0.026 0.000 1.150 133 P CA 1.917 65.003 63.100 -0.023 0.000 0.843 133 P CB 0.576 32.265 31.700 -0.019 0.000 0.787 134 E N 0.182 120.366 120.200 -0.026 0.000 2.023 134 E HA -0.228 4.119 4.350 -0.006 0.000 0.196 134 E C 2.299 178.881 176.600 -0.031 0.000 1.003 134 E CA 1.355 57.739 56.400 -0.027 0.000 0.809 134 E CB -0.533 29.152 29.700 -0.025 0.000 0.755 134 E HN 0.288 nan 8.360 nan 0.000 0.449 135 Q N 0.185 119.968 119.800 -0.030 0.000 2.181 135 Q HA -0.120 4.216 4.340 -0.006 0.000 0.205 135 Q C 2.145 178.125 176.000 -0.032 0.000 0.980 135 Q CA 1.527 57.312 55.803 -0.029 0.000 0.862 135 Q CB -0.648 28.073 28.738 -0.029 0.000 0.905 135 Q HN 0.399 nan 8.270 nan 0.000 0.429 136 G N 0.987 109.767 108.800 -0.033 0.000 2.480 136 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.216 136 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.216 136 G C 0.999 175.866 174.900 -0.056 0.000 1.200 136 G CA 1.073 46.152 45.100 -0.035 0.000 0.782 136 G HN 0.268 nan 8.290 nan 0.000 0.554 137 D N 1.164 121.530 120.400 -0.056 0.000 2.123 137 D HA -0.105 4.532 4.640 -0.006 0.000 0.196 137 D C 2.856 179.104 176.300 -0.087 0.000 0.992 137 D CA 1.318 55.273 54.000 -0.075 0.000 0.833 137 D CB -0.460 40.307 40.800 -0.055 0.000 0.954 137 D HN 0.309 nan 8.370 nan 0.000 0.455 138 A N 1.324 124.107 122.820 -0.062 0.000 1.865 138 A HA -0.185 4.131 4.320 -0.006 0.000 0.217 138 A C 2.211 179.755 177.584 -0.066 0.000 1.191 138 A CA 1.323 53.327 52.037 -0.056 0.000 0.623 138 A CB -0.900 18.077 19.000 -0.038 0.000 0.826 138 A HN 0.240 nan 8.150 nan 0.000 0.444 139 L N 0.108 121.296 121.223 -0.059 0.000 2.013 139 L HA -0.156 4.181 4.340 -0.006 0.000 0.212 139 L C 2.402 179.208 176.870 -0.106 0.000 1.073 139 L CA 2.197 57.005 54.840 -0.053 0.000 0.753 139 L CB -0.805 41.237 42.059 -0.027 0.000 0.890 139 L HN 0.164 nan 8.230 nan 0.000 0.432 140 V N -0.451 119.352 119.914 -0.185 0.000 2.287 140 V HA -0.356 3.761 4.120 -0.006 0.000 0.248 140 V C 2.498 178.376 176.094 -0.359 0.000 1.053 140 V CA 2.330 64.380 62.300 -0.417 0.000 1.027 140 V CB -1.092 30.428 31.823 -0.506 0.000 0.646 140 V HN 0.605 nan 8.190 nan 0.000 0.447 141 T N -0.199 114.227 114.554 -0.214 0.000 2.607 141 T HA -0.304 4.043 4.350 -0.006 0.000 0.267 141 T C 1.885 176.531 174.700 -0.089 0.000 1.049 141 T CA 2.063 64.082 62.100 -0.136 0.000 1.162 141 T CB -0.398 68.417 68.868 -0.087 0.000 0.863 141 T HN 0.612 nan 8.240 nan 0.000 0.424 142 Q N 0.404 120.164 119.800 -0.066 0.000 2.096 142 Q HA -0.122 4.215 4.340 -0.006 0.000 0.208 142 Q C 2.423 178.413 176.000 -0.017 0.000 0.993 142 Q CA 1.590 57.374 55.803 -0.032 0.000 0.862 142 Q CB -0.578 28.148 28.738 -0.021 0.000 0.915 142 Q HN 0.521 nan 8.270 nan 0.000 0.416 143 I N 0.828 121.387 120.570 -0.018 0.000 2.113 143 I HA -0.278 3.888 4.170 -0.006 0.000 0.238 143 I C 2.237 178.392 176.117 0.064 0.000 1.070 143 I CA 1.289 62.610 61.300 0.036 0.000 1.332 143 I CB -0.388 37.663 38.000 0.085 0.000 1.044 143 I HN 0.243 nan 8.210 nan 0.000 0.402 144 N N 0.651 119.383 118.700 0.054 0.000 2.094 144 N HA -0.250 4.486 4.740 -0.006 0.000 0.191 144 N C 1.894 177.435 175.510 0.053 0.000 1.023 144 N CA 1.591 54.711 53.050 0.116 0.000 0.857 144 N CB -0.048 38.485 38.487 0.077 0.000 1.013 144 N HN 0.300 nan 8.380 nan 0.000 0.426 145 Q N -0.407 119.401 119.800 0.012 0.000 2.050 145 Q HA -0.056 4.280 4.340 -0.006 0.000 0.202 145 Q C 2.140 178.141 176.000 0.001 0.000 0.980 145 Q CA 1.274 57.078 55.803 0.002 0.000 0.840 145 Q CB 0.015 28.747 28.738 -0.010 0.000 0.898 145 Q HN 0.383 nan 8.270 nan 0.000 0.424 146 R N 0.083 120.586 120.500 0.005 0.000 2.073 146 R HA -0.107 4.230 4.340 -0.006 0.000 0.234 146 R C 2.331 178.627 176.300 -0.007 0.000 1.134 146 R CA 1.086 57.185 56.100 -0.002 0.000 0.952 146 R CB -0.347 29.956 30.300 0.006 0.000 0.850 146 R HN 0.254 nan 8.270 nan 0.000 0.433 147 L N 0.469 121.701 121.223 0.015 0.000 2.083 147 L HA -0.178 4.158 4.340 -0.006 0.000 0.209 147 L C 2.413 179.279 176.870 -0.006 0.000 1.083 147 L CA 1.276 56.123 54.840 0.011 0.000 0.752 147 L CB -0.364 41.722 42.059 0.045 0.000 0.899 147 L HN 0.255 nan 8.230 nan 0.000 0.433 148 E N -0.201 120.001 120.200 0.003 0.000 2.085 148 E HA -0.221 4.126 4.350 -0.006 0.000 0.194 148 E C 2.405 178.985 176.600 -0.033 0.000 0.994 148 E CA 0.983 57.380 56.400 -0.006 0.000 0.801 148 E CB 0.171 29.873 29.700 0.003 0.000 0.743 148 E HN 0.223 nan 8.360 nan 0.000 0.453 149 R N 0.045 120.520 120.500 -0.043 0.000 2.097 149 R HA -0.153 4.183 4.340 -0.006 0.000 0.236 149 R C 2.413 178.644 176.300 -0.115 0.000 1.135 149 R CA 1.329 57.389 56.100 -0.066 0.000 0.934 149 R CB -1.186 29.077 30.300 -0.062 0.000 0.846 149 R HN 0.197 nan 8.270 nan 0.000 0.431 150 V N 1.844 121.667 119.914 -0.152 0.000 2.332 150 V HA -0.288 3.829 4.120 -0.006 0.000 0.248 150 V C 2.550 178.533 176.094 -0.185 0.000 1.055 150 V CA 1.871 64.000 62.300 -0.285 0.000 1.038 150 V CB -0.590 31.078 31.823 -0.258 0.000 0.651 150 V HN 0.397 nan 8.190 nan 0.000 0.450 151 Q N -0.433 119.315 119.800 -0.086 0.000 2.061 151 Q HA -0.296 4.041 4.340 -0.006 0.000 0.204 151 Q C 2.383 178.353 176.000 -0.050 0.000 0.984 151 Q CA 2.054 57.833 55.803 -0.040 0.000 0.846 151 Q CB -0.242 28.485 28.738 -0.018 0.000 0.902 151 Q HN 0.713 nan 8.270 nan 0.000 0.421 152 Q N 0.076 119.839 119.800 -0.060 0.000 2.119 152 Q HA -0.120 4.216 4.340 -0.006 0.000 0.201 152 Q C 1.960 177.913 176.000 -0.079 0.000 0.972 152 Q CA 0.817 56.585 55.803 -0.058 0.000 0.847 152 Q CB -0.155 28.553 28.738 -0.049 0.000 0.903 152 Q HN 0.344 nan 8.270 nan 0.000 0.433 153 N N 0.651 119.287 118.700 -0.107 0.000 2.166 153 N HA -0.128 4.608 4.740 -0.006 0.000 0.186 153 N C 1.664 177.095 175.510 -0.132 0.000 1.019 153 N CA 1.021 54.000 53.050 -0.118 0.000 0.856 153 N CB 0.152 38.539 38.487 -0.167 0.000 0.993 153 N HN 0.065 nan 8.380 nan 0.000 0.426 154 V N 1.509 121.360 119.914 -0.105 0.000 2.323 154 V HA -0.097 4.019 4.120 -0.006 0.000 0.244 154 V C 2.647 178.655 176.094 -0.143 0.000 1.041 154 V CA 1.559 63.772 62.300 -0.146 0.000 1.025 154 V CB -1.090 30.742 31.823 0.016 0.000 0.656 154 V HN 0.362 nan 8.190 nan 0.000 0.451 155 A N 0.334 123.107 122.820 -0.079 0.000 1.958 155 A HA -0.255 4.061 4.320 -0.006 0.000 0.221 155 A C 2.440 179.976 177.584 -0.079 0.000 1.178 155 A CA 2.420 54.423 52.037 -0.058 0.000 0.642 155 A CB -0.848 18.127 19.000 -0.041 0.000 0.816 155 A HN 0.606 nan 8.150 nan 0.000 0.453 156 A N -0.017 122.738 122.820 -0.108 0.000 1.873 156 A HA -0.112 4.204 4.320 -0.006 0.000 0.218 156 A C 1.406 178.910 177.584 -0.134 0.000 1.193 156 A CA 1.438 53.408 52.037 -0.112 0.000 0.629 156 A CB -0.435 18.489 19.000 -0.126 0.000 0.826 156 A HN 0.454 nan 8.150 nan 0.000 0.447 157 K N -0.584 119.681 120.400 -0.224 0.000 2.285 157 K HA 0.084 4.401 4.320 -0.006 0.000 0.255 157 K C 0.467 177.017 176.600 -0.084 0.000 1.000 157 K CA 0.117 56.268 56.287 -0.226 0.000 0.887 157 K CB 0.224 32.447 32.500 -0.462 0.000 0.997 157 K HN 0.195 nan 8.250 nan 0.000 0.510 158 K N -0.605 119.786 120.400 -0.016 0.000 2.387 158 K HA 0.179 4.495 4.320 -0.006 0.000 0.197 158 K C 0.076 176.712 176.600 0.060 0.000 1.127 158 K CA 0.265 56.563 56.287 0.018 0.000 0.950 158 K CB 0.814 33.324 32.500 0.017 0.000 1.017 158 K HN 0.593 nan 8.250 nan 0.000 0.519 159 A N 3.106 125.994 122.820 0.112 0.000 2.310 159 A HA 0.546 4.862 4.320 -0.006 0.000 0.304 159 A C -2.637 175.081 177.584 0.224 0.000 1.231 159 A CA -1.403 50.715 52.037 0.134 0.000 0.799 159 A CB 0.716 19.782 19.000 0.110 0.000 1.162 159 A HN -0.137 nan 8.150 nan 0.000 0.486 160 P HA 0.192 nan 4.420 nan 0.000 0.267 160 P C -0.171 177.204 177.300 0.126 0.000 1.209 160 P CA -0.052 63.188 63.100 0.233 0.000 0.763 160 P CB 0.770 32.558 31.700 0.146 0.000 0.816 161 V N 5.035 124.970 119.914 0.036 0.000 2.493 161 V HA -0.044 4.072 4.120 -0.006 0.000 0.292 161 V C 0.945 176.990 176.094 -0.081 0.000 1.016 161 V CA 0.184 62.410 62.300 -0.124 0.000 1.097 161 V CB -0.378 31.198 31.823 -0.411 0.000 0.947 161 V HN 0.478 nan 8.190 nan 0.000 0.479 162 K N 4.275 124.645 120.400 -0.049 0.000 2.379 162 K HA 0.571 4.888 4.320 -0.006 0.000 0.284 162 K C 0.126 176.697 176.600 -0.048 0.000 1.044 162 K CA 0.169 56.437 56.287 -0.030 0.000 0.974 162 K CB 0.810 33.304 32.500 -0.010 0.000 0.962 162 K HN 0.849 nan 8.250 nan 0.000 0.474 163 A N 3.369 126.165 122.820 -0.040 0.000 2.524 163 A HA 0.851 5.167 4.320 -0.006 0.000 0.289 163 A C -1.396 176.178 177.584 -0.016 0.000 1.248 163 A CA -0.870 51.145 52.037 -0.036 0.000 0.712 163 A CB 1.891 20.858 19.000 -0.055 0.000 1.312 163 A HN 0.723 nan 8.150 nan 0.000 0.441 164 M N -0.027 119.575 119.600 0.004 0.000 2.490 164 M HA 0.594 5.071 4.480 -0.006 0.000 0.286 164 M C -2.465 173.885 176.300 0.084 0.000 1.185 164 M CA -0.464 54.840 55.300 0.007 0.000 0.912 164 M CB 1.794 34.370 32.600 -0.040 0.000 1.744 164 M HN 0.885 nan 8.290 nan 0.000 0.494 165 F N 5.169 125.075 119.950 -0.074 0.000 2.467 165 F HA 0.738 5.261 4.527 -0.006 0.000 0.336 165 F C -1.764 174.034 175.800 -0.003 0.000 1.123 165 F CA -0.738 57.245 58.000 -0.027 0.000 0.964 165 F CB 1.106 40.099 39.000 -0.012 0.000 1.136 165 F HN 0.457 nan 8.300 nan 0.000 0.447 166 I N 7.373 127.495 120.570 -0.747 0.000 2.378 166 I HA 0.426 4.593 4.170 -0.006 0.000 0.291 166 I C -1.240 174.403 176.117 -0.790 0.000 0.992 166 I CA -0.969 59.995 61.300 -0.559 0.000 1.154 166 I CB 1.821 39.652 38.000 -0.282 0.000 1.315 166 I HN 0.539 nan 8.210 nan 0.000 0.448 167 L N 5.338 126.292 121.223 -0.448 0.000 2.333 167 L HA 0.699 5.036 4.340 -0.006 0.000 0.263 167 L C -0.676 176.096 176.870 -0.164 0.000 1.014 167 L CA -0.082 54.569 54.840 -0.315 0.000 0.820 167 L CB 2.311 44.288 42.059 -0.137 0.000 1.352 167 L HN 0.525 nan 8.230 nan 0.000 0.421 168 S N 2.726 118.355 115.700 -0.118 0.000 2.779 168 S HA 0.928 5.395 4.470 -0.006 0.000 0.293 168 S C -1.197 173.362 174.600 -0.069 0.000 1.150 168 S CA 0.166 58.314 58.200 -0.086 0.000 1.057 168 S CB 0.680 63.845 63.200 -0.057 0.000 1.021 168 S HN 1.146 nan 8.310 nan 0.000 0.485 169 A N 2.711 125.477 122.820 -0.090 0.000 2.515 169 A HA 0.811 5.128 4.320 -0.006 0.000 0.298 169 A C 0.735 178.277 177.584 -0.070 0.000 1.059 169 A CA -0.181 51.816 52.037 -0.066 0.000 0.698 169 A CB 0.849 19.801 19.000 -0.079 0.000 1.289 169 A HN 2.113 nan 8.150 nan 0.000 0.404 170 G N 0.185 108.956 108.800 -0.049 0.000 2.198 170 G HA2 0.185 4.141 3.960 -0.006 0.000 0.260 170 G HA3 0.185 4.141 3.960 -0.006 0.000 0.260 170 G C 1.698 176.562 174.900 -0.060 0.000 1.025 170 G CA 1.326 46.388 45.100 -0.064 0.000 0.769 170 G HN 2.900 nan 8.290 nan 0.000 0.507 171 G N -1.601 107.172 108.800 -0.046 0.000 2.153 171 G HA2 0.061 4.017 3.960 -0.006 0.000 0.252 171 G HA3 0.061 4.017 3.960 -0.006 0.000 0.252 171 G C 0.822 175.696 174.900 -0.043 0.000 0.994 171 G CA 1.500 46.576 45.100 -0.040 0.000 0.698 171 G HN 2.463 nan 8.290 nan 0.000 0.521 172 S N -0.302 115.367 115.700 -0.052 0.000 2.632 172 S HA 0.829 5.295 4.470 -0.006 0.000 0.271 172 S C 0.873 175.448 174.600 -0.043 0.000 1.260 172 S CA 0.473 58.643 58.200 -0.049 0.000 1.010 172 S CB 1.897 65.059 63.200 -0.063 0.000 0.965 172 S HN 1.903 nan 8.310 nan 0.000 0.534 173 A N 2.295 125.095 122.820 -0.033 0.000 2.386 173 A HA 0.521 4.838 4.320 -0.006 0.000 0.246 173 A C -2.119 175.446 177.584 -0.032 0.000 1.089 173 A CA -1.408 50.612 52.037 -0.027 0.000 0.790 173 A CB -0.889 18.101 19.000 -0.017 0.000 1.042 173 A HN 0.808 nan 8.150 nan 0.000 0.497 174 P HA 0.140 nan 4.420 nan 0.000 0.268 174 P C -1.019 176.268 177.300 -0.022 0.000 1.204 174 P CA 0.461 63.533 63.100 -0.045 0.000 0.768 174 P CB 0.549 32.219 31.700 -0.051 0.000 0.842 175 Q N 0.846 120.639 119.800 -0.012 0.000 2.389 175 Q HA 0.456 4.793 4.340 -0.006 0.000 0.277 175 Q C -0.905 175.152 176.000 0.096 0.000 1.082 175 Q CA -1.266 54.581 55.803 0.073 0.000 0.810 175 Q CB 2.472 31.309 28.738 0.165 0.000 1.374 175 Q HN 0.173 nan 8.270 nan 0.000 0.422 176 V N 1.501 121.397 119.914 -0.030 0.000 2.498 176 V HA 0.331 4.447 4.120 -0.006 0.000 0.279 176 V C 0.120 176.154 176.094 -0.101 0.000 1.048 176 V CA -0.417 61.778 62.300 -0.176 0.000 0.967 176 V CB 1.096 32.527 31.823 -0.652 0.000 0.988 176 V HN 0.866 nan 8.190 nan 0.000 0.473 177 A N 4.535 127.194 122.820 -0.267 0.000 2.492 177 A HA 0.586 4.903 4.320 -0.006 0.000 0.254 177 A C 0.804 178.134 177.584 -0.424 0.000 1.091 177 A CA 0.531 52.114 52.037 -0.756 0.000 0.768 177 A CB -0.023 18.847 19.000 -0.217 0.000 1.028 177 A HN 1.055 nan 8.150 nan 0.000 0.498 178 G N 1.727 110.267 108.800 -0.433 0.000 2.642 178 G HA2 0.514 4.471 3.960 -0.006 0.000 0.291 178 G HA3 0.514 4.471 3.960 -0.006 0.000 0.291 178 G C -0.339 174.395 174.900 -0.276 0.000 1.345 178 G CA -0.837 44.014 45.100 -0.415 0.000 1.043 178 G HN 0.650 nan 8.290 nan 0.000 0.528 179 K N -0.401 119.861 120.400 -0.231 0.000 2.355 179 K HA 0.381 4.697 4.320 -0.006 0.000 0.270 179 K C 1.154 177.704 176.600 -0.084 0.000 1.003 179 K CA 0.706 56.913 56.287 -0.134 0.000 0.957 179 K CB 0.807 33.246 32.500 -0.102 0.000 0.939 179 K HN 1.225 nan 8.250 nan 0.000 0.482 180 G N 0.740 109.500 108.800 -0.066 0.000 2.268 180 G HA2 -0.323 3.633 3.960 -0.006 0.000 0.240 180 G HA3 -0.323 3.633 3.960 -0.006 0.000 0.240 180 G C 0.298 175.177 174.900 -0.036 0.000 1.010 180 G CA 0.516 45.591 45.100 -0.042 0.000 0.618 180 G HN 0.769 nan 8.290 nan 0.000 0.516 181 S N 0.026 115.695 115.700 -0.053 0.000 2.614 181 S HA 0.589 5.055 4.470 -0.006 0.000 0.265 181 S C 1.568 176.154 174.600 -0.024 0.000 1.303 181 S CA 0.128 58.321 58.200 -0.013 0.000 1.000 181 S CB 1.978 65.120 63.200 -0.097 0.000 0.935 181 S HN 0.827 nan 8.310 nan 0.000 0.551 182 V N 2.035 121.955 119.914 0.011 0.000 2.343 182 V HA -0.146 3.970 4.120 -0.006 0.000 0.247 182 V C 3.000 179.051 176.094 -0.072 0.000 1.051 182 V CA 2.249 64.529 62.300 -0.032 0.000 1.036 182 V CB -1.816 29.995 31.823 -0.019 0.000 0.654 182 V HN 1.035 nan 8.190 nan 0.000 0.451 183 A N -0.114 122.659 122.820 -0.079 0.000 1.948 183 A HA -0.342 3.974 4.320 -0.006 0.000 0.220 183 A C 2.214 179.704 177.584 -0.155 0.000 1.177 183 A CA 2.164 54.068 52.037 -0.222 0.000 0.636 183 A CB -0.721 18.113 19.000 -0.276 0.000 0.815 183 A HN 0.630 nan 8.150 nan 0.000 0.449 184 D N -0.008 120.329 120.400 -0.106 0.000 2.117 184 D HA -0.094 4.542 4.640 -0.006 0.000 0.197 184 D C 2.101 178.355 176.300 -0.076 0.000 0.987 184 D CA 1.437 55.382 54.000 -0.093 0.000 0.829 184 D CB -0.132 40.604 40.800 -0.106 0.000 0.961 184 D HN 0.345 nan 8.370 nan 0.000 0.460 185 A N 0.833 123.609 122.820 -0.074 0.000 1.902 185 A HA -0.104 4.212 4.320 -0.006 0.000 0.217 185 A C 2.517 180.068 177.584 -0.056 0.000 1.181 185 A CA 0.939 52.939 52.037 -0.062 0.000 0.623 185 A CB -0.663 18.298 19.000 -0.065 0.000 0.818 185 A HN 0.341 nan 8.150 nan 0.000 0.443 186 I N -0.399 120.127 120.570 -0.074 0.000 2.252 186 I HA -0.223 3.944 4.170 -0.006 0.000 0.245 186 I C 2.331 178.419 176.117 -0.048 0.000 1.102 186 I CA 0.884 62.144 61.300 -0.068 0.000 1.385 186 I CB -0.278 37.656 38.000 -0.109 0.000 1.064 186 I HN 0.289 nan 8.210 nan 0.000 0.414 187 L N -0.114 121.070 121.223 -0.065 0.000 2.083 187 L HA -0.211 4.125 4.340 -0.006 0.000 0.209 187 L C 2.679 179.550 176.870 0.002 0.000 1.083 187 L CA 1.262 56.079 54.840 -0.037 0.000 0.752 187 L CB -0.492 41.540 42.059 -0.044 0.000 0.899 187 L HN 0.217 nan 8.230 nan 0.000 0.433 188 S N 0.091 115.789 115.700 -0.004 0.000 2.355 188 S HA -0.109 4.357 4.470 -0.006 0.000 0.222 188 S C 1.917 176.544 174.600 0.045 0.000 1.031 188 S CA 1.056 59.266 58.200 0.018 0.000 0.993 188 S CB -0.296 62.901 63.200 -0.004 0.000 0.859 188 S HN 0.304 nan 8.310 nan 0.000 0.453 189 L N 1.003 122.242 121.223 0.026 0.000 2.261 189 L HA -0.098 4.238 4.340 -0.006 0.000 0.216 189 L C 2.380 179.302 176.870 0.086 0.000 1.114 189 L CA 0.965 55.828 54.840 0.037 0.000 0.777 189 L CB -0.541 41.524 42.059 0.011 0.000 0.910 189 L HN 0.323 nan 8.230 nan 0.000 0.440 190 A N -0.747 122.144 122.820 0.118 0.000 2.195 190 A HA 0.356 4.673 4.320 -0.006 0.000 0.210 190 A C 1.648 179.478 177.584 0.409 0.000 1.165 190 A CA 0.742 52.917 52.037 0.229 0.000 0.806 190 A CB 0.009 19.102 19.000 0.154 0.000 0.847 190 A HN 0.473 nan 8.150 nan 0.000 0.482 191 G N -2.267 106.717 108.800 0.307 0.000 2.138 191 G HA2 0.243 4.199 3.960 -0.006 0.000 0.193 191 G HA3 0.243 4.199 3.960 -0.006 0.000 0.193 191 G C 0.141 175.232 174.900 0.318 0.000 0.998 191 G CA 0.075 45.435 45.100 0.434 0.000 0.668 191 G HN 1.485 nan 8.290 nan 0.000 0.516 192 A N -0.235 122.655 122.820 0.117 0.000 2.340 192 A HA 0.819 5.136 4.320 -0.006 0.000 0.331 192 A C 0.012 177.608 177.584 0.021 0.000 1.140 192 A CA -0.138 51.906 52.037 0.012 0.000 0.801 192 A CB 1.241 20.204 19.000 -0.063 0.000 1.234 192 A HN 0.508 nan 8.150 nan 0.000 0.469 193 E N 1.698 121.902 120.200 0.007 0.000 2.146 193 E HA 0.143 4.490 4.350 -0.006 0.000 0.282 193 E C -0.502 176.089 176.600 -0.016 0.000 0.989 193 E CA -0.324 56.079 56.400 0.004 0.000 0.799 193 E CB 0.469 30.177 29.700 0.014 0.000 1.088 193 E HN 0.733 nan 8.360 nan 0.000 0.397 194 N N 3.876 122.560 118.700 -0.026 0.000 2.442 194 N HA 0.005 4.741 4.740 -0.006 0.000 0.265 194 N C 1.180 176.666 175.510 -0.041 0.000 1.138 194 N CA -0.324 52.701 53.050 -0.042 0.000 0.956 194 N CB 1.024 39.471 38.487 -0.068 0.000 1.067 194 N HN 0.410 nan 8.380 nan 0.000 0.474 195 V N 1.855 121.753 119.914 -0.026 0.000 3.217 195 V HA 0.168 4.285 4.120 -0.006 0.000 0.264 195 V C 0.982 177.081 176.094 0.008 0.000 1.135 195 V CA 0.334 62.635 62.300 0.000 0.000 1.142 195 V CB -1.035 30.804 31.823 0.026 0.000 0.754 195 V HN 0.622 nan 8.190 nan 0.000 0.484 196 A N 1.841 124.627 122.820 -0.056 0.000 2.477 196 A HA 0.484 4.801 4.320 -0.006 0.000 0.246 196 A C 0.907 178.379 177.584 -0.186 0.000 1.078 196 A CA 0.666 52.629 52.037 -0.123 0.000 0.770 196 A CB -0.180 18.578 19.000 -0.403 0.000 1.011 196 A HN 0.915 nan 8.150 nan 0.000 0.494 197 T N 0.363 114.871 114.554 -0.076 0.000 3.416 197 T HA 0.544 4.890 4.350 -0.006 0.000 0.245 197 T C -0.414 174.301 174.700 0.026 0.000 1.081 197 T CA -0.277 61.798 62.100 -0.042 0.000 1.190 197 T CB -0.902 67.982 68.868 0.027 0.000 1.068 197 T HN 1.017 nan 8.240 nan 0.000 0.580 198 H N -1.897 117.200 119.070 0.044 0.000 3.012 198 H HA 0.693 5.246 4.556 -0.004 0.000 0.367 198 H C -0.912 174.424 175.328 0.013 0.000 1.211 198 H CA -1.234 54.836 56.048 0.036 0.000 1.139 198 H CB 0.859 30.664 29.762 0.071 0.000 1.838 198 H HN -0.088 nan 8.280 nan 0.000 0.550 199 Q N 2.435 122.321 119.800 0.143 0.000 2.293 199 Q HA 0.243 4.579 4.340 -0.006 0.000 0.251 199 Q C -0.037 176.056 176.000 0.156 0.000 0.930 199 Q CA -0.338 55.512 55.803 0.078 0.000 0.893 199 Q CB 1.241 30.013 28.738 0.057 0.000 1.215 199 Q HN 0.707 nan 8.270 nan 0.000 0.425 200 Q N -0.469 119.382 119.800 0.085 0.000 0.711 200 Q HA -0.275 4.061 4.340 -0.006 0.000 0.342 200 Q C -0.871 175.228 176.000 0.164 0.000 1.068 200 Q CA 1.099 56.977 55.803 0.124 0.000 0.397 200 Q CB -1.345 27.497 28.738 0.174 0.000 5.352 200 Q HN 0.647 nan 8.270 nan 0.000 0.379 201 Y N 0.578 120.974 120.300 0.160 0.000 2.301 201 Y HA 0.525 5.071 4.550 -0.007 0.000 0.325 201 Y C 0.688 176.606 175.900 0.030 0.000 1.203 201 Y CA 0.228 58.411 58.100 0.137 0.000 1.255 201 Y CB 1.181 39.689 38.460 0.081 0.000 1.232 201 Y HN 0.170 nan 8.280 nan 0.000 0.501 202 K N 0.833 121.284 120.400 0.085 0.000 2.523 202 K HA 0.402 4.718 4.320 -0.006 0.000 0.257 202 K C -1.228 175.427 176.600 0.092 0.000 0.932 202 K CA -0.886 55.382 56.287 -0.032 0.000 0.812 202 K CB 2.193 34.491 32.500 -0.336 0.000 1.326 202 K HN 0.451 nan 8.250 nan 0.000 0.433 203 S N 1.645 117.396 115.700 0.085 0.000 2.505 203 S HA 0.246 4.713 4.470 -0.006 0.000 0.276 203 S C -0.912 173.816 174.600 0.214 0.000 1.274 203 S CA -0.280 57.988 58.200 0.113 0.000 1.053 203 S CB -0.017 63.211 63.200 0.046 0.000 0.919 203 S HN 0.251 nan 8.310 nan 0.000 0.490 204 Y N 2.192 122.464 120.300 -0.046 0.000 2.330 204 Y HA 0.333 4.879 4.550 -0.006 0.000 0.336 204 Y C 1.048 176.926 175.900 -0.038 0.000 1.036 204 Y CA -1.355 56.720 58.100 -0.041 0.000 1.125 204 Y CB 1.039 39.488 38.460 -0.018 0.000 1.194 204 Y HN 0.697 nan 8.280 nan 0.000 0.469 205 S N 1.299 117.020 115.700 0.036 0.000 2.614 205 S HA 0.427 4.894 4.470 -0.006 0.000 0.265 205 S C 1.293 175.906 174.600 0.021 0.000 1.303 205 S CA -0.277 57.923 58.200 0.001 0.000 1.000 205 S CB 1.258 64.430 63.200 -0.047 0.000 0.935 205 S HN 0.835 nan 8.310 nan 0.000 0.551 206 A N 1.326 124.142 122.820 -0.008 0.000 1.892 206 A HA -0.147 4.169 4.320 -0.006 0.000 0.218 206 A C 1.997 179.572 177.584 -0.014 0.000 1.188 206 A CA 2.092 54.119 52.037 -0.017 0.000 0.631 206 A CB -1.383 17.578 19.000 -0.065 0.000 0.822 206 A HN 0.922 nan 8.150 nan 0.000 0.447 207 E N 0.212 120.390 120.200 -0.038 0.000 2.085 207 E HA -0.118 4.228 4.350 -0.006 0.000 0.194 207 E C 2.263 178.850 176.600 -0.022 0.000 0.994 207 E CA 1.597 57.973 56.400 -0.039 0.000 0.801 207 E CB -0.426 29.242 29.700 -0.054 0.000 0.743 207 E HN 0.543 nan 8.360 nan 0.000 0.453 208 S N 0.178 115.855 115.700 -0.038 0.000 2.383 208 S HA -0.063 4.404 4.470 -0.006 0.000 0.227 208 S C 1.759 176.434 174.600 0.124 0.000 1.026 208 S CA 0.598 58.756 58.200 -0.070 0.000 0.981 208 S CB -0.186 62.815 63.200 -0.333 0.000 0.818 208 S HN 0.136 nan 8.310 nan 0.000 0.472 209 L N 1.821 123.173 121.223 0.215 0.000 2.027 209 L HA 0.102 4.438 4.340 -0.006 0.000 0.206 209 L C 1.873 178.824 176.870 0.135 0.000 1.074 209 L CA 1.524 56.518 54.840 0.256 0.000 0.745 209 L CB -0.495 41.661 42.059 0.162 0.000 0.898 209 L HN 0.258 nan 8.230 nan 0.000 0.433 210 I N -0.391 120.228 120.570 0.082 0.000 2.226 210 I HA -0.278 3.888 4.170 -0.006 0.000 0.245 210 I C 2.505 178.657 176.117 0.057 0.000 1.100 210 I CA 1.202 62.539 61.300 0.061 0.000 1.374 210 I CB -0.580 37.440 38.000 0.034 0.000 1.057 210 I HN 0.341 nan 8.210 nan 0.000 0.413 211 A N 0.553 123.402 122.820 0.049 0.000 2.015 211 A HA -0.037 4.279 4.320 -0.006 0.000 0.219 211 A C 2.492 180.111 177.584 0.059 0.000 1.163 211 A CA 1.432 53.492 52.037 0.038 0.000 0.646 211 A CB -0.622 18.387 19.000 0.015 0.000 0.806 211 A HN 0.420 nan 8.150 nan 0.000 0.448 212 A N 0.020 122.900 122.820 0.100 0.000 2.015 212 A HA -0.061 4.255 4.320 -0.006 0.000 0.219 212 A C 1.138 178.767 177.584 0.075 0.000 1.163 212 A CA 1.120 53.227 52.037 0.117 0.000 0.646 212 A CB -0.725 18.395 19.000 0.200 0.000 0.806 212 A HN 0.833 nan 8.150 nan 0.000 0.448 213 N N -0.309 118.431 118.700 0.067 0.000 2.684 213 N HA -0.120 4.617 4.740 -0.006 0.000 0.284 213 N C -2.323 173.209 175.510 0.037 0.000 1.067 213 N CA 0.780 53.861 53.050 0.050 0.000 0.791 213 N CB -0.582 37.930 38.487 0.041 0.000 0.934 213 N HN 0.428 nan 8.380 nan 0.000 0.566 214 P HA 0.160 nan 4.420 nan 0.000 0.282 214 P C 0.066 177.369 177.300 0.004 0.000 1.259 214 P CA -0.324 62.784 63.100 0.014 0.000 0.826 214 P CB 0.955 32.660 31.700 0.009 0.000 1.064 215 E N -0.348 119.840 120.200 -0.020 0.000 2.072 215 E HA 0.021 4.368 4.350 -0.006 0.000 0.190 215 E C 0.208 176.782 176.600 -0.044 0.000 0.982 215 E CA 0.976 57.355 56.400 -0.035 0.000 0.803 215 E CB 0.058 29.717 29.700 -0.067 0.000 0.755 215 E HN 0.202 nan 8.360 nan 0.000 0.453 216 V N 1.109 120.989 119.914 -0.057 0.000 2.823 216 V HA 0.387 4.503 4.120 -0.006 0.000 0.312 216 V C -0.525 175.558 176.094 -0.020 0.000 1.072 216 V CA -0.716 61.551 62.300 -0.055 0.000 0.937 216 V CB 2.265 34.022 31.823 -0.109 0.000 1.013 216 V HN 0.057 nan 8.190 nan 0.000 0.430 217 I N 2.826 123.399 120.570 0.004 0.000 2.466 217 I HA 0.487 4.654 4.170 -0.006 0.000 0.289 217 I C -0.767 175.378 176.117 0.047 0.000 1.026 217 I CA -0.760 60.557 61.300 0.029 0.000 1.078 217 I CB 2.168 40.197 38.000 0.048 0.000 1.249 217 I HN 0.276 nan 8.210 nan 0.000 0.429 218 V N 6.929 126.900 119.914 0.096 0.000 2.532 218 V HA 0.601 4.718 4.120 -0.006 0.000 0.295 218 V C -0.016 176.190 176.094 0.187 0.000 1.041 218 V CA -0.493 61.913 62.300 0.177 0.000 0.926 218 V CB 1.819 33.811 31.823 0.281 0.000 0.992 218 V HN 0.551 nan 8.190 nan 0.000 0.457 219 V N 0.889 120.902 119.914 0.164 0.000 3.181 219 V HA 0.816 4.933 4.120 -0.006 0.000 0.308 219 V C -0.091 176.113 176.094 0.183 0.000 1.214 219 V CA -0.627 61.718 62.300 0.076 0.000 1.053 219 V CB 1.893 33.724 31.823 0.015 0.000 1.069 219 V HN 0.880 nan 8.190 nan 0.000 0.441 220 T N -0.828 113.814 114.554 0.147 0.000 2.904 220 T HA 0.370 4.716 4.350 -0.006 0.000 0.290 220 T C 1.306 176.058 174.700 0.087 0.000 1.018 220 T CA 0.280 62.476 62.100 0.160 0.000 1.075 220 T CB 1.221 70.183 68.868 0.156 0.000 0.986 220 T HN 1.642 nan 8.240 nan 0.000 0.523 221 S N 1.431 117.175 115.700 0.073 0.000 2.402 221 S HA -0.167 4.299 4.470 -0.006 0.000 0.229 221 S C 1.850 176.474 174.600 0.041 0.000 1.021 221 S CA 0.548 58.776 58.200 0.047 0.000 0.974 221 S CB -0.622 62.600 63.200 0.037 0.000 0.800 221 S HN 0.713 nan 8.310 nan 0.000 0.484 222 Q N 1.045 120.873 119.800 0.046 0.000 2.135 222 Q HA 0.087 4.423 4.340 -0.006 0.000 0.204 222 Q C 2.180 178.200 176.000 0.032 0.000 0.981 222 Q CA 1.777 57.603 55.803 0.039 0.000 0.856 222 Q CB -0.549 28.215 28.738 0.044 0.000 0.902 222 Q HN 0.738 nan 8.270 nan 0.000 0.425 223 M N -0.777 118.842 119.600 0.033 0.000 2.193 223 M HA -0.095 4.381 4.480 -0.006 0.000 0.265 223 M C 1.521 177.839 176.300 0.029 0.000 1.071 223 M CA 1.064 56.378 55.300 0.023 0.000 1.140 223 M CB 0.194 32.800 32.600 0.011 0.000 1.369 223 M HN 0.095 nan 8.290 nan 0.000 0.423 224 V N 0.816 120.750 119.914 0.034 0.000 2.453 224 V HA -0.211 3.906 4.120 -0.006 0.000 0.247 224 V C 1.414 177.525 176.094 0.028 0.000 1.048 224 V CA 1.676 63.997 62.300 0.035 0.000 1.049 224 V CB -0.716 31.125 31.823 0.029 0.000 0.672 224 V HN 0.731 nan 8.190 nan 0.000 0.457 225 D N -0.289 120.126 120.400 0.025 0.000 3.771 225 D HA -0.280 4.356 4.640 -0.006 0.000 0.145 225 D C 1.307 177.617 176.300 0.016 0.000 0.892 225 D CA 2.056 56.068 54.000 0.020 0.000 1.080 225 D CB -1.357 39.455 40.800 0.020 0.000 0.498 225 D HN 0.440 nan 8.370 nan 0.000 0.499 226 G N 0.240 109.048 108.800 0.014 0.000 3.159 226 G HA2 0.268 4.224 3.960 -0.006 0.000 0.232 226 G HA3 0.268 4.224 3.960 -0.006 0.000 0.232 226 G C -0.275 174.630 174.900 0.009 0.000 1.116 226 G CA 0.854 45.960 45.100 0.010 0.000 0.767 226 G HN 0.503 nan 8.290 nan 0.000 0.547 227 D N -0.441 119.968 120.400 0.016 0.000 2.736 227 D HA 0.201 4.838 4.640 -0.006 0.000 0.243 227 D C 0.848 177.170 176.300 0.037 0.000 1.304 227 D CA -0.762 53.251 54.000 0.021 0.000 0.934 227 D CB 1.447 42.262 40.800 0.026 0.000 1.382 227 D HN -0.149 nan 8.370 nan 0.000 0.571 228 I N 3.843 124.427 120.570 0.022 0.000 2.530 228 I HA -0.144 4.022 4.170 -0.006 0.000 0.257 228 I C 1.111 177.330 176.117 0.171 0.000 1.179 228 I CA 1.373 62.696 61.300 0.038 0.000 1.440 228 I CB -0.306 37.638 38.000 -0.093 0.000 1.087 228 I HN 0.396 nan 8.210 nan 0.000 0.440 229 N N 0.530 119.318 118.700 0.146 0.000 2.381 229 N HA -0.084 4.653 4.740 -0.006 0.000 0.182 229 N C 1.724 177.317 175.510 0.137 0.000 1.025 229 N CA 0.664 53.827 53.050 0.188 0.000 0.888 229 N CB -0.226 38.330 38.487 0.116 0.000 0.965 229 N HN 0.344 nan 8.380 nan 0.000 0.438 230 R N 0.131 120.691 120.500 0.101 0.000 2.200 230 R HA -0.015 4.322 4.340 -0.006 0.000 0.234 230 R C 1.206 177.545 176.300 0.066 0.000 1.127 230 R CA 0.721 56.861 56.100 0.066 0.000 0.989 230 R CB -0.282 30.047 30.300 0.049 0.000 0.869 230 R HN 0.332 nan 8.270 nan 0.000 0.459 231 L N -0.230 121.064 121.223 0.119 0.000 2.610 231 L HA 0.012 4.349 4.340 -0.006 0.000 0.232 231 L C 1.871 178.731 176.870 -0.016 0.000 1.149 231 L CA 0.446 55.343 54.840 0.096 0.000 0.872 231 L CB -0.248 41.952 42.059 0.235 0.000 0.992 231 L HN 0.046 nan 8.230 nan 0.000 0.447 232 R N 0.308 120.789 120.500 -0.032 0.000 2.285 232 R HA -0.086 4.251 4.340 -0.006 0.000 0.213 232 R C 2.267 178.501 176.300 -0.110 0.000 1.068 232 R CA 1.240 57.251 56.100 -0.148 0.000 1.004 232 R CB -0.097 30.152 30.300 -0.084 0.000 0.873 232 R HN 0.411 nan 8.270 nan 0.000 0.467 233 S N -0.215 115.450 115.700 -0.059 0.000 2.593 233 S HA 0.114 4.580 4.470 -0.006 0.000 0.217 233 S C 0.709 175.279 174.600 -0.051 0.000 0.966 233 S CA -0.100 58.072 58.200 -0.047 0.000 0.914 233 S CB -0.026 63.159 63.200 -0.026 0.000 0.776 233 S HN 0.098 nan 8.310 nan 0.000 0.523 234 I N 2.866 123.396 120.570 -0.066 0.000 2.379 234 I HA 0.296 4.462 4.170 -0.006 0.000 0.290 234 I C 0.754 176.832 176.117 -0.065 0.000 1.063 234 I CA -0.583 60.683 61.300 -0.058 0.000 1.351 234 I CB 0.683 38.648 38.000 -0.058 0.000 1.410 234 I HN 0.205 nan 8.210 nan 0.000 0.505 235 A N 5.328 128.125 122.820 -0.039 0.000 2.553 235 A HA 0.340 4.656 4.320 -0.006 0.000 0.258 235 A C 1.445 179.013 177.584 -0.027 0.000 1.069 235 A CA 0.730 52.747 52.037 -0.033 0.000 0.767 235 A CB -0.594 18.396 19.000 -0.017 0.000 0.997 235 A HN 1.237 nan 8.150 nan 0.000 0.512 236 G N 2.147 110.925 108.800 -0.036 0.000 2.245 236 G HA2 -0.344 3.612 3.960 -0.006 0.000 0.264 236 G HA3 -0.344 3.612 3.960 -0.006 0.000 0.264 236 G C 1.041 175.931 174.900 -0.016 0.000 0.985 236 G CA 0.616 45.712 45.100 -0.006 0.000 0.625 236 G HN 1.193 nan 8.290 nan 0.000 0.536 237 I N 0.791 121.301 120.570 -0.101 0.000 2.335 237 I HA -0.128 4.039 4.170 -0.006 0.000 0.251 237 I C 2.511 178.403 176.117 -0.375 0.000 1.129 237 I CA 2.259 63.469 61.300 -0.150 0.000 1.402 237 I CB -0.056 37.856 38.000 -0.148 0.000 1.069 237 I HN 0.224 nan 8.210 nan 0.000 0.424 238 T N -0.520 113.653 114.554 -0.636 0.000 3.035 238 T HA -0.125 4.222 4.350 -0.006 0.000 0.268 238 T C 0.856 175.154 174.700 -0.670 0.000 1.109 238 T CA 1.114 62.542 62.100 -1.120 0.000 1.119 238 T CB -0.311 68.005 68.868 -0.920 0.000 0.900 238 T HN 0.502 nan 8.240 nan 0.000 0.503 239 H N 0.569 119.504 119.070 -0.224 0.000 2.505 239 H HA 0.262 4.814 4.556 -0.006 0.000 0.286 239 H C 0.914 176.236 175.328 -0.011 0.000 1.072 239 H CA -0.280 55.720 56.048 -0.080 0.000 1.141 239 H CB 0.085 29.806 29.762 -0.068 0.000 1.550 239 H HN 0.248 nan 8.280 nan 0.000 0.547 240 T N -2.791 111.816 114.554 0.088 0.000 2.913 240 T HA 0.495 4.841 4.350 -0.006 0.000 0.287 240 T C 1.732 176.508 174.700 0.126 0.000 1.008 240 T CA -0.261 61.904 62.100 0.108 0.000 1.067 240 T CB 1.882 70.814 68.868 0.106 0.000 0.996 240 T HN 0.191 nan 8.240 nan 0.000 0.513 241 A N 1.910 124.786 122.820 0.093 0.000 1.908 241 A HA 0.135 4.452 4.320 -0.006 0.000 0.218 241 A C 2.628 180.261 177.584 0.082 0.000 1.181 241 A CA 1.852 53.935 52.037 0.076 0.000 0.627 241 A CB -1.521 17.508 19.000 0.049 0.000 0.818 241 A HN 1.277 nan 8.150 nan 0.000 0.445 242 A N -1.285 121.587 122.820 0.086 0.000 1.908 242 A HA -0.206 4.110 4.320 -0.006 0.000 0.218 242 A C 2.097 179.744 177.584 0.104 0.000 1.181 242 A CA 1.515 53.594 52.037 0.071 0.000 0.627 242 A CB -0.826 18.213 19.000 0.064 0.000 0.818 242 A HN 0.890 nan 8.150 nan 0.000 0.445 243 W N 1.004 122.289 121.300 -0.025 0.000 2.409 243 W HA -0.092 4.565 4.660 -0.005 0.000 0.299 243 W C 1.731 178.228 176.519 -0.037 0.000 1.203 243 W CA 1.782 59.108 57.345 -0.032 0.000 1.298 243 W CB -0.305 29.133 29.460 -0.036 0.000 1.127 243 W HN 0.339 nan 8.180 nan 0.000 0.528 244 K N 0.355 120.901 120.400 0.243 0.000 2.057 244 K HA -0.177 4.140 4.320 -0.006 0.000 0.207 244 K C 1.374 177.980 176.600 0.011 0.000 1.049 244 K CA 1.786 58.151 56.287 0.129 0.000 0.931 244 K CB -0.537 32.031 32.500 0.114 0.000 0.714 244 K HN 0.228 nan 8.250 nan 0.000 0.440 245 N N 1.060 119.763 118.700 0.005 0.000 2.370 245 N HA -0.011 4.725 4.740 -0.006 0.000 0.198 245 N C -0.670 174.799 175.510 -0.069 0.000 1.156 245 N CA -0.097 52.937 53.050 -0.027 0.000 0.839 245 N CB 0.390 38.869 38.487 -0.013 0.000 0.989 245 N HN 0.077 nan 8.380 nan 0.000 0.468 246 Q N 0.109 119.835 119.800 -0.124 0.000 2.475 246 Q HA -0.198 4.139 4.340 -0.006 0.000 0.280 246 Q C -0.621 175.302 176.000 -0.127 0.000 1.234 246 Q CA 0.598 56.298 55.803 -0.172 0.000 0.873 246 Q CB -0.786 27.864 28.738 -0.146 0.000 1.256 246 Q HN 0.439 nan 8.270 nan 0.000 0.475 247 R N 0.478 120.922 120.500 -0.094 0.000 3.760 247 R HA 0.397 4.733 4.340 -0.006 0.000 0.310 247 R C 0.089 176.354 176.300 -0.058 0.000 1.414 247 R CA -0.140 55.915 56.100 -0.075 0.000 1.410 247 R CB 0.014 30.277 30.300 -0.063 0.000 1.459 247 R HN 0.238 nan 8.270 nan 0.000 0.663 248 I N 2.294 122.819 120.570 -0.075 0.000 2.388 248 I HA 0.318 4.485 4.170 -0.006 0.000 0.281 248 I C 0.395 176.492 176.117 -0.035 0.000 1.046 248 I CA -0.496 60.780 61.300 -0.040 0.000 1.187 248 I CB 1.059 39.027 38.000 -0.053 0.000 1.351 248 I HN 0.020 nan 8.210 nan 0.000 0.472 249 I N 4.715 125.277 120.570 -0.014 0.000 2.638 249 I HA 0.170 4.336 4.170 -0.006 0.000 0.286 249 I C 0.446 176.582 176.117 0.031 0.000 1.088 249 I CA 0.238 61.536 61.300 -0.004 0.000 1.397 249 I CB 0.995 38.989 38.000 -0.010 0.000 1.414 249 I HN 0.424 nan 8.210 nan 0.000 0.566 250 T N 5.338 119.909 114.554 0.027 0.000 2.792 250 T HA 0.491 4.837 4.350 -0.006 0.000 0.280 250 T C -0.677 174.055 174.700 0.053 0.000 0.990 250 T CA -0.377 61.752 62.100 0.049 0.000 0.960 250 T CB 1.786 70.670 68.868 0.028 0.000 0.939 250 T HN 0.328 nan 8.240 nan 0.000 0.439 251 V N 2.451 122.416 119.914 0.085 0.000 3.001 251 V HA 0.494 4.611 4.120 -0.006 0.000 0.314 251 V C -1.008 175.126 176.094 0.066 0.000 1.099 251 V CA -0.989 61.346 62.300 0.058 0.000 0.989 251 V CB 2.237 34.081 31.823 0.035 0.000 1.040 251 V HN 0.856 nan 8.190 nan 0.000 0.434 252 D N 2.951 123.368 120.400 0.027 0.000 2.325 252 D HA 0.122 4.759 4.640 -0.006 0.000 0.251 252 D C 0.847 177.169 176.300 0.037 0.000 1.196 252 D CA 0.317 54.331 54.000 0.025 0.000 0.866 252 D CB 1.794 42.587 40.800 -0.012 0.000 1.101 252 D HN 0.747 nan 8.370 nan 0.000 0.476 253 Q N 3.539 123.386 119.800 0.078 0.000 2.248 253 Q HA -0.245 4.091 4.340 -0.006 0.000 0.208 253 Q C 0.700 176.737 176.000 0.062 0.000 0.984 253 Q CA 1.693 57.561 55.803 0.109 0.000 0.875 253 Q CB 0.109 28.918 28.738 0.119 0.000 0.910 253 Q HN 0.489 nan 8.270 nan 0.000 0.433 254 N N -0.408 118.309 118.700 0.029 0.000 2.520 254 N HA -0.056 4.681 4.740 -0.006 0.000 0.185 254 N C 0.850 176.345 175.510 -0.026 0.000 1.068 254 N CA 0.735 53.790 53.050 0.008 0.000 0.911 254 N CB 0.156 38.632 38.487 -0.020 0.000 0.961 254 N HN 0.287 nan 8.380 nan 0.000 0.446 255 L N -0.184 121.014 121.223 -0.041 0.000 2.640 255 L HA 0.265 4.602 4.340 -0.006 0.000 0.230 255 L C 0.385 177.213 176.870 -0.069 0.000 1.123 255 L CA 0.085 54.887 54.840 -0.063 0.000 0.900 255 L CB 0.065 42.078 42.059 -0.077 0.000 1.146 255 L HN 0.204 nan 8.230 nan 0.000 0.484 256 I N -3.948 116.579 120.570 -0.072 0.000 4.009 256 I HA 0.172 4.339 4.170 -0.006 0.000 0.331 256 I C 0.987 177.074 176.117 -0.050 0.000 1.462 256 I CA 0.515 61.731 61.300 -0.141 0.000 1.117 256 I CB -0.110 37.662 38.000 -0.380 0.000 1.091 256 I HN -0.040 nan 8.210 nan 0.000 0.410 257 L N 0.610 121.843 121.223 0.017 0.000 2.638 257 L HA 0.662 4.999 4.340 -0.006 0.000 0.232 257 L C 0.953 177.848 176.870 0.041 0.000 1.099 257 L CA 0.211 55.089 54.840 0.063 0.000 0.883 257 L CB 0.405 42.522 42.059 0.097 0.000 1.136 257 L HN 0.461 nan 8.230 nan 0.000 0.492 258 G N -0.281 108.534 108.800 0.025 0.000 2.684 258 G HA2 0.555 4.511 3.960 -0.006 0.000 0.290 258 G HA3 0.555 4.511 3.960 -0.006 0.000 0.290 258 G C -1.123 173.792 174.900 0.025 0.000 1.425 258 G CA -0.615 44.501 45.100 0.026 0.000 0.822 258 G HN -0.160 nan 8.290 nan 0.000 0.482 259 M N 1.947 121.573 119.600 0.045 0.000 2.152 259 M HA 0.428 4.905 4.480 -0.006 0.000 0.354 259 M C 0.562 176.914 176.300 0.088 0.000 1.173 259 M CA -0.323 55.005 55.300 0.047 0.000 1.110 259 M CB 1.039 33.656 32.600 0.029 0.000 1.366 259 M HN 0.616 nan 8.290 nan 0.000 0.415 260 G N 2.089 110.931 108.800 0.070 0.000 3.016 260 G HA2 0.551 4.508 3.960 -0.006 0.000 0.270 260 G HA3 0.551 4.508 3.960 -0.006 0.000 0.270 260 G C -2.519 172.428 174.900 0.078 0.000 1.352 260 G CA -1.194 43.956 45.100 0.083 0.000 1.060 260 G HN 0.305 nan 8.290 nan 0.000 0.538 261 P HA 0.017 nan 4.420 nan 0.000 0.225 261 P C 1.389 178.729 177.300 0.067 0.000 1.148 261 P CA 0.731 63.880 63.100 0.083 0.000 0.779 261 P CB 0.221 31.980 31.700 0.098 0.000 0.780 262 R N -1.146 119.382 120.500 0.046 0.000 2.334 262 R HA 0.215 4.552 4.340 -0.006 0.000 0.220 262 R C 1.945 178.247 176.300 0.003 0.000 0.917 262 R CA -0.136 55.971 56.100 0.012 0.000 1.073 262 R CB -0.587 29.681 30.300 -0.053 0.000 1.056 262 R HN 0.261 nan 8.270 nan 0.000 0.506 263 I N 0.941 121.523 120.570 0.020 0.000 2.264 263 I HA -0.302 3.865 4.170 -0.006 0.000 0.248 263 I C 2.138 178.264 176.117 0.015 0.000 1.111 263 I CA 1.361 62.669 61.300 0.014 0.000 1.382 263 I CB -0.009 38.009 38.000 0.029 0.000 1.060 263 I HN 0.204 nan 8.210 nan 0.000 0.418 264 A N 0.080 122.917 122.820 0.027 0.000 1.972 264 A HA -0.228 4.089 4.320 -0.006 0.000 0.219 264 A C 1.952 179.546 177.584 0.016 0.000 1.169 264 A CA 1.902 53.953 52.037 0.024 0.000 0.635 264 A CB -0.592 18.425 19.000 0.028 0.000 0.810 264 A HN 0.466 nan 8.150 nan 0.000 0.446 265 D N -0.535 119.872 120.400 0.013 0.000 2.097 265 D HA -0.119 4.518 4.640 -0.006 0.000 0.197 265 D C 2.043 178.347 176.300 0.007 0.000 0.984 265 D CA 1.601 55.607 54.000 0.009 0.000 0.826 265 D CB -0.502 40.299 40.800 0.001 0.000 0.973 265 D HN 0.231 nan 8.370 nan 0.000 0.460 266 V N 0.822 120.732 119.914 -0.007 0.000 2.515 266 V HA -0.171 3.946 4.120 -0.006 0.000 0.250 266 V C 2.401 178.499 176.094 0.007 0.000 1.058 266 V CA 1.106 63.399 62.300 -0.012 0.000 1.064 266 V CB -0.098 31.701 31.823 -0.039 0.000 0.675 266 V HN -0.028 nan 8.190 nan 0.000 0.461 267 V N 0.285 120.208 119.914 0.014 0.000 2.295 267 V HA -0.256 3.860 4.120 -0.006 0.000 0.246 267 V C 2.441 178.583 176.094 0.080 0.000 1.049 267 V CA 2.534 64.857 62.300 0.038 0.000 1.024 267 V CB -0.686 31.153 31.823 0.028 0.000 0.648 267 V HN 0.649 nan 8.190 nan 0.000 0.447 268 E N -0.072 120.162 120.200 0.057 0.000 2.017 268 E HA -0.233 4.114 4.350 -0.006 0.000 0.193 268 E C 2.423 179.097 176.600 0.123 0.000 0.997 268 E CA 1.663 58.108 56.400 0.076 0.000 0.804 268 E CB -0.388 29.335 29.700 0.037 0.000 0.757 268 E HN 0.498 nan 8.360 nan 0.000 0.448 269 S N 0.711 116.457 115.700 0.076 0.000 2.359 269 S HA -0.205 4.262 4.470 -0.006 0.000 0.223 269 S C 2.035 176.680 174.600 0.075 0.000 1.039 269 S CA 1.252 59.491 58.200 0.065 0.000 1.042 269 S CB -0.295 62.925 63.200 0.033 0.000 0.915 269 S HN 0.187 nan 8.310 nan 0.000 0.439 270 L N 2.135 123.397 121.223 0.066 0.000 2.042 270 L HA -0.119 4.217 4.340 -0.006 0.000 0.210 270 L C 2.425 179.345 176.870 0.083 0.000 1.076 270 L CA 2.489 57.358 54.840 0.047 0.000 0.749 270 L CB -1.094 40.980 42.059 0.026 0.000 0.893 270 L HN 0.583 nan 8.230 nan 0.000 0.432 271 H N -0.634 118.484 119.070 0.080 0.000 2.421 271 H HA -0.155 4.398 4.556 -0.006 0.000 0.298 271 H C 1.921 177.382 175.328 0.221 0.000 1.087 271 H CA 1.970 58.131 56.048 0.189 0.000 1.330 271 H CB 0.289 30.166 29.762 0.192 0.000 1.388 271 H HN 0.586 nan 8.280 nan 0.000 0.526 272 Q N 0.260 120.182 119.800 0.204 0.000 2.046 272 Q HA -0.136 4.200 4.340 -0.006 0.000 0.200 272 Q C 2.389 178.418 176.000 0.048 0.000 0.975 272 Q CA 1.275 57.164 55.803 0.144 0.000 0.836 272 Q CB -0.080 28.732 28.738 0.123 0.000 0.896 272 Q HN 0.610 nan 8.270 nan 0.000 0.428 273 Q N 0.431 120.236 119.800 0.008 0.000 2.291 273 Q HA -0.060 4.277 4.340 -0.006 0.000 0.205 273 Q C 1.935 177.854 176.000 -0.134 0.000 0.970 273 Q CA 0.744 56.521 55.803 -0.044 0.000 0.876 273 Q CB 0.016 28.732 28.738 -0.035 0.000 0.935 273 Q HN 0.386 nan 8.270 nan 0.000 0.455 274 L N -1.238 119.851 121.223 -0.223 0.000 2.341 274 L HA 0.011 4.347 4.340 -0.006 0.000 0.214 274 L C 0.630 177.067 176.870 -0.722 0.000 1.115 274 L CA 0.286 54.799 54.840 -0.544 0.000 0.820 274 L CB 0.226 41.809 42.059 -0.793 0.000 0.944 274 L HN 0.333 nan 8.230 nan 0.000 0.452 275 W N 0.479 121.675 121.300 -0.173 0.000 1.949 275 W HA 0.327 4.984 4.660 -0.005 0.000 0.299 275 W C -2.428 174.037 176.519 -0.089 0.000 0.959 275 W CA -1.984 55.275 57.345 -0.143 0.000 1.665 275 W CB -0.111 29.222 29.460 -0.211 0.000 1.829 275 W HN -0.115 nan 8.180 nan 0.000 0.375 276 P HA -0.060 nan 4.420 nan 0.000 0.272 276 P C 0.348 177.691 177.300 0.073 0.000 1.243 276 P CA 0.864 63.998 63.100 0.058 0.000 0.803 276 P CB 0.566 32.276 31.700 0.016 0.000 0.974 277 Q N 0.000 119.831 119.800 0.052 0.000 2.315 277 Q HA 0.000 4.337 4.340 -0.006 0.000 0.214 277 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 277 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 277 Q HN 0.000 nan 8.270 nan 0.000 0.481