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 1mx3_1_A DATA FIRST_RESID 27 DATA SEQUENCE MPLVALLDGR DCTVEMPILK DVATVAFCDA QSTQEIHEKV LNEAVGALMY DATA SEQUENCE HTITLTREDL EKFKALRIIV RIGSGFDNID IKSAGDLGIA VCNVPAASVE DATA SEQUENCE ETADSTLCHI LNLYRRATWL HQALREGTRV QSVEQIREVA SGAARIRGET DATA SEQUENCE LGIIGLGRVG QAVALRAKAF GFNVLFYDPY LSDGVERALG LQRVSTLQDL DATA SEQUENCE LFHSDCVTLH CGLNEHNHHL INDFTVKQMR QGAFLVNTAR GGLVDEKALA DATA SEQUENCE QALKEGRIRG AALDVHESEP FSFSQGPLKD APNLICTPHA AWYSEQASIE DATA SEQUENCE MREEAAREIR RAITGRIPDS LKNCVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 27 M HA 0.000 nan 4.480 nan 0.000 0.227 27 M C 0.000 176.306 176.300 0.009 0.000 1.140 27 M CA 0.000 55.305 55.300 0.008 0.000 0.988 27 M CB 0.000 32.606 32.600 0.010 0.000 1.302 28 P HA 0.390 nan 4.420 nan 0.000 0.272 28 P C -1.506 175.803 177.300 0.014 0.000 1.223 28 P CA -0.557 62.549 63.100 0.010 0.000 0.784 28 P CB 0.444 32.147 31.700 0.006 0.000 0.923 29 L N 3.259 124.493 121.223 0.018 0.000 2.289 29 L HA 0.476 4.816 4.340 -0.000 0.000 0.285 29 L C -1.032 175.853 176.870 0.025 0.000 1.049 29 L CA -0.267 54.587 54.840 0.023 0.000 0.804 29 L CB 1.168 43.242 42.059 0.026 0.000 1.195 29 L HN 0.066 nan 8.230 nan 0.000 0.428 30 V N 4.908 124.839 119.914 0.029 0.000 2.588 30 V HA 0.877 4.997 4.120 -0.000 0.000 0.304 30 V C -0.161 175.959 176.094 0.044 0.000 1.042 30 V CA -0.321 61.995 62.300 0.026 0.000 0.877 30 V CB 1.424 33.258 31.823 0.018 0.000 0.996 30 V HN 1.010 nan 8.190 nan 0.000 0.425 31 A N 4.708 127.556 122.820 0.047 0.000 2.365 31 A HA 0.809 5.129 4.320 -0.000 0.000 0.318 31 A C -0.923 176.709 177.584 0.079 0.000 1.091 31 A CA -0.595 51.484 52.037 0.071 0.000 0.763 31 A CB 1.427 20.460 19.000 0.055 0.000 1.248 31 A HN 0.869 nan 8.150 nan 0.000 0.442 32 L N 4.411 125.715 121.223 0.135 0.000 2.283 32 L HA 0.267 4.606 4.340 -0.000 0.000 0.287 32 L C 0.421 177.390 176.870 0.164 0.000 1.073 32 L CA -0.495 54.431 54.840 0.143 0.000 0.822 32 L CB 0.490 42.675 42.059 0.209 0.000 1.186 32 L HN 0.908 nan 8.230 nan 0.000 0.436 33 L N 3.475 124.768 121.223 0.117 0.000 1.993 33 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 33 L C 0.996 177.950 176.870 0.141 0.000 1.074 33 L CA 1.013 55.925 54.840 0.120 0.000 0.746 33 L CB -0.309 41.807 42.059 0.096 0.000 0.896 33 L HN 0.712 nan 8.230 nan 0.000 0.435 34 D N -0.144 120.344 120.400 0.147 0.000 3.163 34 D HA 0.328 4.968 4.640 -0.000 0.000 0.284 34 D C 0.165 176.548 176.300 0.138 0.000 1.368 34 D CA -0.028 54.047 54.000 0.125 0.000 0.895 34 D CB 0.508 41.351 40.800 0.071 0.000 1.061 34 D HN 0.214 nan 8.370 nan 0.000 0.496 35 G N 0.154 109.053 108.800 0.165 0.000 2.660 35 G HA2 0.428 4.388 3.960 -0.000 0.000 0.290 35 G HA3 0.428 4.388 3.960 -0.000 0.000 0.290 35 G C 0.088 175.016 174.900 0.046 0.000 1.432 35 G CA -0.994 44.165 45.100 0.098 0.000 0.807 35 G HN 0.161 nan 8.290 nan 0.000 0.485 36 R N -1.021 119.376 120.500 -0.171 0.000 2.492 36 R HA 0.293 4.632 4.340 -0.000 0.000 0.219 36 R C 0.097 175.960 176.300 -0.729 0.000 0.886 36 R CA 0.050 55.734 56.100 -0.692 0.000 1.003 36 R CB 0.165 30.118 30.300 -0.579 0.000 1.345 36 R HN 0.393 nan 8.270 nan 0.000 0.631 37 D N 0.388 120.614 120.400 -0.290 0.000 2.312 37 D HA 0.160 4.800 4.640 -0.000 0.000 0.252 37 D C -0.497 175.786 176.300 -0.028 0.000 1.150 37 D CA -0.226 53.681 54.000 -0.156 0.000 0.870 37 D CB 1.428 42.188 40.800 -0.067 0.000 1.153 37 D HN 0.355 nan 8.370 nan 0.000 0.457 38 C N 2.766 122.065 119.300 -0.001 0.000 3.365 38 C HA 0.054 4.514 4.460 -0.000 0.000 0.266 38 C C 2.128 177.155 174.990 0.062 0.000 1.631 38 C CA 0.001 59.060 59.018 0.068 0.000 1.789 38 C CB -0.969 26.843 27.740 0.121 0.000 3.088 38 C HN 0.775 nan 8.230 nan 0.000 0.547 39 T N -1.180 113.401 114.554 0.045 0.000 2.788 39 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 39 T C 1.624 176.354 174.700 0.050 0.000 1.044 39 T CA 1.790 63.916 62.100 0.044 0.000 1.139 39 T CB -0.394 68.494 68.868 0.034 0.000 0.867 39 T HN 0.272 nan 8.240 nan 0.000 0.454 40 V N 1.772 121.721 119.914 0.059 0.000 2.453 40 V HA -0.053 4.067 4.120 -0.000 0.000 0.247 40 V C 2.650 178.775 176.094 0.051 0.000 1.048 40 V CA 1.865 64.200 62.300 0.059 0.000 1.049 40 V CB -0.674 31.195 31.823 0.076 0.000 0.672 40 V HN 0.464 nan 8.190 nan 0.000 0.457 41 E N -0.765 119.467 120.200 0.054 0.000 2.216 41 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 41 E C 2.154 178.778 176.600 0.041 0.000 0.988 41 E CA 0.626 57.053 56.400 0.044 0.000 0.834 41 E CB -0.290 29.437 29.700 0.045 0.000 0.772 41 E HN 0.310 nan 8.360 nan 0.000 0.479 42 M N 0.870 120.499 119.600 0.047 0.000 2.088 42 M HA -0.124 4.355 4.480 -0.000 0.000 0.256 42 M C -0.745 175.576 176.300 0.034 0.000 1.071 42 M CA 1.688 57.015 55.300 0.045 0.000 1.097 42 M CB -2.242 30.388 32.600 0.049 0.000 1.315 42 M HN 0.068 nan 8.290 nan 0.000 0.406 43 P HA -0.092 nan 4.420 nan 0.000 0.220 43 P C 1.780 179.093 177.300 0.021 0.000 1.148 43 P CA 1.397 64.512 63.100 0.025 0.000 0.803 43 P CB -0.209 31.505 31.700 0.024 0.000 0.782 44 I N -1.158 119.425 120.570 0.021 0.000 2.584 44 I HA -0.066 4.104 4.170 -0.000 0.000 0.255 44 I C 2.038 178.164 176.117 0.015 0.000 1.145 44 I CA 0.938 62.248 61.300 0.016 0.000 1.462 44 I CB -0.189 37.820 38.000 0.015 0.000 1.102 44 I HN -0.155 nan 8.210 nan 0.000 0.433 45 L N 0.203 121.438 121.223 0.019 0.000 2.728 45 L HA 0.120 4.460 4.340 -0.000 0.000 0.238 45 L C 2.055 178.937 176.870 0.021 0.000 1.143 45 L CA 0.001 54.852 54.840 0.018 0.000 0.937 45 L CB -0.116 41.956 42.059 0.021 0.000 1.225 45 L HN 0.105 nan 8.230 nan 0.000 0.507 46 K N 1.581 121.994 120.400 0.021 0.000 2.001 46 K HA -0.234 4.086 4.320 -0.000 0.000 0.214 46 K C 1.273 177.884 176.600 0.018 0.000 1.050 46 K CA 2.307 58.607 56.287 0.022 0.000 0.934 46 K CB 0.055 32.567 32.500 0.021 0.000 0.718 46 K HN 0.373 nan 8.250 nan 0.000 0.443 47 D N -0.254 120.154 120.400 0.014 0.000 2.336 47 D HA -0.029 4.611 4.640 -0.000 0.000 0.228 47 D C 1.163 177.469 176.300 0.010 0.000 1.120 47 D CA 0.146 54.152 54.000 0.011 0.000 0.839 47 D CB 0.544 41.349 40.800 0.009 0.000 0.932 47 D HN 0.131 nan 8.370 nan 0.000 0.509 48 V N -0.524 119.397 119.914 0.011 0.000 3.013 48 V HA 0.528 4.648 4.120 -0.000 0.000 0.238 48 V C 0.971 177.070 176.094 0.009 0.000 1.161 48 V CA 0.693 62.998 62.300 0.008 0.000 1.170 48 V CB 0.300 32.127 31.823 0.006 0.000 0.917 48 V HN 0.455 nan 8.190 nan 0.000 0.478 49 A N -0.707 122.121 122.820 0.014 0.000 2.606 49 A HA 0.664 4.984 4.320 -0.000 0.000 0.293 49 A C -0.478 177.119 177.584 0.022 0.000 1.082 49 A CA -0.327 51.719 52.037 0.016 0.000 0.685 49 A CB 1.194 20.202 19.000 0.014 0.000 1.284 49 A HN 0.043 nan 8.150 nan 0.000 0.408 50 T N 1.349 115.917 114.554 0.023 0.000 2.794 50 T HA 0.481 4.831 4.350 -0.000 0.000 0.296 50 T C -0.156 174.566 174.700 0.037 0.000 0.949 50 T CA 0.026 62.143 62.100 0.028 0.000 1.101 50 T CB 0.509 69.390 68.868 0.023 0.000 0.905 50 T HN 0.548 nan 8.240 nan 0.000 0.516 51 V N 2.732 122.676 119.914 0.050 0.000 2.459 51 V HA 0.833 4.953 4.120 -0.000 0.000 0.295 51 V C 0.168 176.315 176.094 0.088 0.000 1.029 51 V CA -0.755 61.588 62.300 0.072 0.000 0.874 51 V CB 1.273 33.148 31.823 0.086 0.000 0.985 51 V HN 1.092 nan 8.190 nan 0.000 0.438 52 A N 4.435 127.313 122.820 0.096 0.000 2.527 52 A HA 1.023 5.343 4.320 -0.000 0.000 0.293 52 A C -1.152 176.525 177.584 0.155 0.000 1.117 52 A CA -0.560 51.515 52.037 0.063 0.000 0.723 52 A CB 1.891 20.900 19.000 0.015 0.000 1.313 52 A HN 1.006 nan 8.150 nan 0.000 0.411 53 F N -1.759 118.268 119.950 0.129 0.000 2.593 53 F HA 0.678 5.204 4.527 -0.000 0.000 0.320 53 F C 0.214 176.136 175.800 0.203 0.000 1.060 53 F CA -0.966 57.112 58.000 0.130 0.000 0.940 53 F CB 1.138 40.200 39.000 0.103 0.000 1.268 53 F HN 0.366 nan 8.300 nan 0.000 0.475 54 C N -0.536 119.000 119.300 0.394 0.000 3.123 54 C HA 0.207 4.667 4.460 -0.000 0.000 0.399 54 C C 0.462 175.665 174.990 0.354 0.000 1.320 54 C CA 0.529 59.766 59.018 0.365 0.000 1.949 54 C CB -0.694 27.130 27.740 0.140 0.000 2.692 54 C HN 1.076 nan 8.230 nan 0.000 0.623 55 D N 1.520 122.131 120.400 0.351 0.000 2.737 55 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 55 D C 0.138 176.527 176.300 0.149 0.000 1.155 55 D CA 0.912 55.047 54.000 0.225 0.000 0.667 55 D CB -0.871 40.080 40.800 0.251 0.000 1.060 55 D HN 0.628 nan 8.370 nan 0.000 0.427 56 A N 0.064 122.964 122.820 0.134 0.000 2.327 56 A HA 0.501 4.821 4.320 -0.000 0.000 0.283 56 A C 1.135 178.754 177.584 0.058 0.000 1.127 56 A CA -0.274 51.818 52.037 0.093 0.000 0.810 56 A CB 0.852 19.904 19.000 0.087 0.000 1.066 56 A HN 0.324 nan 8.150 nan 0.000 0.492 57 Q N 0.389 120.214 119.800 0.042 0.000 2.396 57 Q HA 0.110 4.450 4.340 -0.000 0.000 0.209 57 Q C 0.401 176.416 176.000 0.025 0.000 0.906 57 Q CA 0.841 56.657 55.803 0.022 0.000 0.927 57 Q CB 0.290 29.038 28.738 0.017 0.000 1.069 57 Q HN 0.897 nan 8.270 nan 0.000 0.523 58 S N -2.282 113.438 115.700 0.034 0.000 2.705 58 S HA 0.232 4.702 4.470 -0.000 0.000 0.280 58 S C 0.516 175.138 174.600 0.037 0.000 1.174 58 S CA -0.339 57.881 58.200 0.033 0.000 0.823 58 S CB 1.232 64.448 63.200 0.026 0.000 1.162 58 S HN -0.047 nan 8.310 nan 0.000 0.487 59 T N 0.084 114.659 114.554 0.034 0.000 2.777 59 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 59 T C 1.432 176.126 174.700 -0.009 0.000 1.040 59 T CA 1.811 63.925 62.100 0.024 0.000 1.141 59 T CB -0.793 68.092 68.868 0.028 0.000 0.868 59 T HN 0.629 nan 8.240 nan 0.000 0.444 60 Q N 0.232 120.031 119.800 -0.002 0.000 2.561 60 Q HA -0.043 4.297 4.340 -0.000 0.000 0.217 60 Q C 1.427 177.430 176.000 0.005 0.000 0.980 60 Q CA 0.859 56.657 55.803 -0.007 0.000 0.927 60 Q CB -0.025 28.713 28.738 -0.001 0.000 0.980 60 Q HN 0.686 nan 8.270 nan 0.000 0.525 61 E N 0.122 120.334 120.200 0.020 0.000 2.476 61 E HA 0.131 4.481 4.350 -0.000 0.000 0.196 61 E C -0.251 176.393 176.600 0.074 0.000 1.029 61 E CA -0.172 56.258 56.400 0.050 0.000 0.896 61 E CB 0.563 30.298 29.700 0.058 0.000 1.012 61 E HN 0.267 nan 8.360 nan 0.000 0.475 62 I N 3.750 124.320 120.570 -0.000 0.000 2.291 62 I HA 0.065 4.235 4.170 -0.000 0.000 0.290 62 I C 0.304 176.337 176.117 -0.141 0.000 1.050 62 I CA -0.882 60.349 61.300 -0.115 0.000 1.245 62 I CB 0.169 38.070 38.000 -0.164 0.000 1.405 62 I HN 0.122 nan 8.210 nan 0.000 0.478 63 H N 4.256 123.292 119.070 -0.057 0.000 3.073 63 H HA -0.092 4.464 4.556 -0.000 0.000 0.340 63 H C 0.879 176.155 175.328 -0.088 0.000 1.054 63 H CA -0.068 55.940 56.048 -0.067 0.000 1.372 63 H CB 0.395 30.119 29.762 -0.064 0.000 1.314 63 H HN 0.581 nan 8.280 nan 0.000 0.603 64 E N 1.818 122.027 120.200 0.015 0.000 2.130 64 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 64 E C 2.129 178.696 176.600 -0.054 0.000 0.998 64 E CA 1.811 58.182 56.400 -0.049 0.000 0.806 64 E CB -0.021 29.663 29.700 -0.027 0.000 0.738 64 E HN 0.719 nan 8.360 nan 0.000 0.459 65 K N -0.401 119.999 120.400 0.001 0.000 2.063 65 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 65 K C 1.912 178.493 176.600 -0.033 0.000 1.048 65 K CA 1.560 57.848 56.287 0.002 0.000 0.928 65 K CB -0.063 32.468 32.500 0.051 0.000 0.713 65 K HN 0.067 nan 8.250 nan 0.000 0.442 66 V N 1.936 121.795 119.914 -0.092 0.000 2.261 66 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 66 V C 2.394 178.423 176.094 -0.109 0.000 1.047 66 V CA 1.717 63.950 62.300 -0.111 0.000 1.015 66 V CB -0.462 31.212 31.823 -0.248 0.000 0.642 66 V HN 0.334 nan 8.190 nan 0.000 0.446 67 L N 0.557 121.614 121.223 -0.278 0.000 2.043 67 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 67 L C 2.477 179.248 176.870 -0.165 0.000 1.075 67 L CA 1.852 56.429 54.840 -0.439 0.000 0.752 67 L CB -0.846 40.941 42.059 -0.453 0.000 0.891 67 L HN 0.458 nan 8.230 nan 0.000 0.432 68 N N -0.236 118.406 118.700 -0.095 0.000 2.207 68 N HA -0.119 4.620 4.740 -0.000 0.000 0.182 68 N C 1.587 177.099 175.510 0.003 0.000 1.020 68 N CA 1.226 54.255 53.050 -0.036 0.000 0.858 68 N CB 0.005 38.472 38.487 -0.033 0.000 0.991 68 N HN 0.515 nan 8.380 nan 0.000 0.427 69 E N 0.384 120.590 120.200 0.010 0.000 2.413 69 E HA 0.263 4.612 4.350 -0.000 0.000 0.203 69 E C 0.196 176.824 176.600 0.046 0.000 0.957 69 E CA -0.279 56.136 56.400 0.025 0.000 0.950 69 E CB 0.426 30.135 29.700 0.015 0.000 0.957 69 E HN 0.156 nan 8.360 nan 0.000 0.497 70 A N 1.670 124.534 122.820 0.073 0.000 2.573 70 A HA -0.005 4.314 4.320 -0.000 0.000 0.250 70 A C 1.210 178.838 177.584 0.075 0.000 1.049 70 A CA 0.189 52.281 52.037 0.091 0.000 0.767 70 A CB 0.203 19.305 19.000 0.170 0.000 0.965 70 A HN 0.078 nan 8.150 nan 0.000 0.514 71 V N 3.049 122.983 119.914 0.034 0.000 2.992 71 V HA 0.240 4.360 4.120 -0.000 0.000 0.250 71 V C 1.406 177.490 176.094 -0.016 0.000 1.090 71 V CA 1.553 63.859 62.300 0.010 0.000 1.101 71 V CB -0.241 31.585 31.823 0.005 0.000 0.743 71 V HN 1.083 nan 8.190 nan 0.000 0.468 72 G N -1.000 107.790 108.800 -0.016 0.000 2.660 72 G HA2 0.743 4.703 3.960 -0.000 0.000 0.294 72 G HA3 0.743 4.703 3.960 -0.000 0.000 0.294 72 G C -1.508 173.362 174.900 -0.049 0.000 1.369 72 G CA 0.035 45.107 45.100 -0.047 0.000 0.912 72 G HN 0.360 nan 8.290 nan 0.000 0.479 73 A N 0.425 123.191 122.820 -0.090 0.000 2.449 73 A HA 0.830 5.150 4.320 -0.000 0.000 0.302 73 A C -1.183 176.348 177.584 -0.088 0.000 1.048 73 A CA -0.525 51.462 52.037 -0.084 0.000 0.708 73 A CB 1.471 20.373 19.000 -0.162 0.000 1.274 73 A HN 0.697 nan 8.150 nan 0.000 0.410 74 L N 2.676 123.859 121.223 -0.065 0.000 2.341 74 L HA 0.806 5.145 4.340 -0.000 0.000 0.278 74 L C -0.137 176.662 176.870 -0.119 0.000 1.005 74 L CA -0.289 54.487 54.840 -0.108 0.000 0.818 74 L CB 1.711 43.714 42.059 -0.094 0.000 1.259 74 L HN 0.937 nan 8.230 nan 0.000 0.418 75 M N 0.853 120.342 119.600 -0.185 0.000 2.520 75 M HA 0.551 5.031 4.480 -0.000 0.000 0.283 75 M C -1.648 174.510 176.300 -0.235 0.000 1.237 75 M CA -0.732 54.485 55.300 -0.138 0.000 0.885 75 M CB 2.191 34.762 32.600 -0.047 0.000 1.727 75 M HN 0.239 nan 8.290 nan 0.000 0.468 76 Y N 0.196 120.459 120.300 -0.062 0.000 2.707 76 Y HA 0.340 4.890 4.550 -0.000 0.000 0.409 76 Y C 1.961 177.811 175.900 -0.083 0.000 1.343 76 Y CA 0.343 58.389 58.100 -0.090 0.000 1.663 76 Y CB 0.082 38.459 38.460 -0.138 0.000 1.678 76 Y HN 0.793 nan 8.280 nan 0.000 0.687 77 H N -1.715 117.372 119.070 0.030 0.000 2.551 77 H HA 0.107 4.663 4.556 -0.000 0.000 0.271 77 H C 1.111 176.408 175.328 -0.051 0.000 0.984 77 H CA 1.040 57.055 56.048 -0.056 0.000 1.164 77 H CB -0.634 29.028 29.762 -0.166 0.000 1.437 77 H HN 0.654 nan 8.280 nan 0.000 0.550 78 T N -1.343 112.899 114.554 -0.520 0.000 3.113 78 T HA 0.191 4.541 4.350 -0.000 0.000 0.256 78 T C 0.824 175.454 174.700 -0.117 0.000 1.131 78 T CA -0.132 61.754 62.100 -0.357 0.000 1.074 78 T CB -0.006 68.649 68.868 -0.354 0.000 0.944 78 T HN 0.338 nan 8.240 nan 0.000 0.516 79 I N 0.937 121.473 120.570 -0.056 0.000 2.785 79 I HA 0.514 4.683 4.170 -0.000 0.000 0.302 79 I C -1.237 174.891 176.117 0.019 0.000 1.069 79 I CA -0.774 60.526 61.300 -0.001 0.000 1.045 79 I CB 2.367 40.381 38.000 0.023 0.000 1.236 79 I HN -0.029 nan 8.210 nan 0.000 0.429 80 T N 7.174 121.747 114.554 0.032 0.000 2.855 80 T HA 0.550 4.900 4.350 -0.000 0.000 0.281 80 T C -0.592 174.134 174.700 0.045 0.000 1.007 80 T CA -0.468 61.655 62.100 0.039 0.000 1.009 80 T CB 1.403 70.294 68.868 0.039 0.000 0.983 80 T HN 0.340 nan 8.240 nan 0.000 0.455 81 L N 3.653 124.900 121.223 0.041 0.000 2.345 81 L HA 0.413 4.753 4.340 -0.000 0.000 0.274 81 L C 1.022 177.915 176.870 0.037 0.000 0.999 81 L CA -0.826 54.043 54.840 0.047 0.000 0.849 81 L CB 1.373 43.445 42.059 0.022 0.000 1.220 81 L HN 0.802 nan 8.230 nan 0.000 0.422 82 T N -1.469 113.111 114.554 0.042 0.000 2.814 82 T HA 0.244 4.594 4.350 -0.000 0.000 0.284 82 T C 1.125 175.845 174.700 0.034 0.000 0.998 82 T CA -0.443 61.675 62.100 0.030 0.000 0.935 82 T CB 1.430 70.313 68.868 0.025 0.000 1.167 82 T HN 0.562 nan 8.240 nan 0.000 0.545 83 R N 0.043 120.558 120.500 0.024 0.000 2.081 83 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 83 R C 2.313 178.635 176.300 0.037 0.000 1.131 83 R CA 1.553 57.668 56.100 0.024 0.000 0.960 83 R CB -0.470 29.838 30.300 0.014 0.000 0.856 83 R HN 0.770 nan 8.270 nan 0.000 0.436 84 E N 0.536 120.755 120.200 0.032 0.000 2.085 84 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 84 E C 1.440 178.072 176.600 0.053 0.000 0.994 84 E CA 1.796 58.216 56.400 0.033 0.000 0.801 84 E CB -0.080 29.633 29.700 0.021 0.000 0.743 84 E HN 0.372 nan 8.360 nan 0.000 0.453 85 D N -0.252 120.191 120.400 0.072 0.000 2.097 85 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 85 D C 2.113 178.554 176.300 0.235 0.000 0.984 85 D CA 0.778 54.852 54.000 0.123 0.000 0.826 85 D CB -0.260 40.618 40.800 0.131 0.000 0.973 85 D HN 0.207 nan 8.370 nan 0.000 0.460 86 L N 1.013 122.348 121.223 0.187 0.000 2.079 86 L HA -0.173 4.166 4.340 -0.000 0.000 0.210 86 L C 2.230 179.239 176.870 0.231 0.000 1.081 86 L CA 1.171 56.129 54.840 0.197 0.000 0.752 86 L CB -0.364 41.723 42.059 0.047 0.000 0.896 86 L HN -0.005 nan 8.230 nan 0.000 0.433 87 E N -0.152 120.128 120.200 0.133 0.000 2.338 87 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 87 E C 1.909 178.558 176.600 0.081 0.000 1.007 87 E CA 0.592 57.046 56.400 0.090 0.000 0.849 87 E CB 0.087 29.816 29.700 0.047 0.000 0.774 87 E HN 0.462 nan 8.360 nan 0.000 0.506 88 K N 0.049 120.497 120.400 0.079 0.000 2.296 88 K HA 0.009 4.329 4.320 -0.000 0.000 0.200 88 K C 0.084 176.606 176.600 -0.129 0.000 1.048 88 K CA 0.265 56.515 56.287 -0.061 0.000 0.966 88 K CB 0.129 32.531 32.500 -0.163 0.000 0.754 88 K HN -0.007 nan 8.250 nan 0.000 0.466 89 F N 1.581 121.517 119.950 -0.023 0.000 2.443 89 F HA 0.102 4.629 4.527 -0.000 0.000 0.353 89 F C 1.401 177.188 175.800 -0.022 0.000 1.101 89 F CA 0.059 58.043 58.000 -0.026 0.000 1.226 89 F CB 0.936 39.919 39.000 -0.029 0.000 1.140 89 F HN -0.242 nan 8.300 nan 0.000 0.557 90 K N 1.768 122.238 120.400 0.116 0.000 2.367 90 K HA 0.306 4.626 4.320 -0.000 0.000 0.195 90 K C 1.095 177.734 176.600 0.064 0.000 1.060 90 K CA 0.612 56.938 56.287 0.066 0.000 1.022 90 K CB 0.648 33.161 32.500 0.022 0.000 0.894 90 K HN 0.647 nan 8.250 nan 0.000 0.540 91 A N 0.714 123.585 122.820 0.086 0.000 2.456 91 A HA 0.160 4.480 4.320 -0.000 0.000 0.237 91 A C 0.259 177.874 177.584 0.052 0.000 1.217 91 A CA -0.356 51.715 52.037 0.056 0.000 0.962 91 A CB 0.287 19.313 19.000 0.044 0.000 1.079 91 A HN 0.140 nan 8.150 nan 0.000 0.536 92 L N 1.088 122.361 121.223 0.084 0.000 2.584 92 L HA 0.120 4.459 4.340 -0.000 0.000 0.272 92 L C 1.102 177.948 176.870 -0.041 0.000 1.195 92 L CA 0.772 55.613 54.840 0.002 0.000 0.920 92 L CB 0.103 42.102 42.059 -0.101 0.000 1.173 92 L HN 0.317 nan 8.230 nan 0.000 0.489 93 R N 4.752 125.220 120.500 -0.053 0.000 2.394 93 R HA 0.424 4.764 4.340 -0.000 0.000 0.220 93 R C -0.360 175.893 176.300 -0.078 0.000 0.887 93 R CA -0.077 55.990 56.100 -0.055 0.000 1.034 93 R CB 0.744 31.022 30.300 -0.036 0.000 1.179 93 R HN 0.653 nan 8.270 nan 0.000 0.561 94 I N 0.660 121.172 120.570 -0.098 0.000 2.775 94 I HA 0.380 4.549 4.170 -0.000 0.000 0.295 94 I C -1.789 174.246 176.117 -0.137 0.000 1.287 94 I CA -0.859 60.376 61.300 -0.108 0.000 1.029 94 I CB 2.218 40.168 38.000 -0.083 0.000 1.282 94 I HN -0.116 nan 8.210 nan 0.000 0.426 95 I N 7.272 127.755 120.570 -0.146 0.000 2.465 95 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 95 I C -1.030 175.011 176.117 -0.127 0.000 1.014 95 I CA -0.934 60.273 61.300 -0.155 0.000 1.093 95 I CB 2.041 39.935 38.000 -0.178 0.000 1.267 95 I HN 0.164 nan 8.210 nan 0.000 0.431 96 V N 6.068 125.911 119.914 -0.118 0.000 2.376 96 V HA 0.405 4.525 4.120 -0.000 0.000 0.287 96 V C 0.061 176.080 176.094 -0.124 0.000 1.015 96 V CA -0.803 61.431 62.300 -0.110 0.000 0.834 96 V CB 1.653 33.416 31.823 -0.099 0.000 1.001 96 V HN 0.597 nan 8.190 nan 0.000 0.428 97 R N 3.844 124.285 120.500 -0.098 0.000 2.296 97 R HA 0.313 4.652 4.340 -0.000 0.000 0.323 97 R C -0.464 175.750 176.300 -0.143 0.000 1.067 97 R CA -0.482 55.559 56.100 -0.099 0.000 0.946 97 R CB 0.972 31.272 30.300 -0.000 0.000 0.991 97 R HN 0.524 nan 8.270 nan 0.000 0.448 98 I N 3.138 123.538 120.570 -0.282 0.000 2.270 98 I HA 0.185 4.355 4.170 -0.000 0.000 0.294 98 I C 1.059 177.059 176.117 -0.195 0.000 1.164 98 I CA 0.572 61.690 61.300 -0.304 0.000 1.680 98 I CB 0.102 37.721 38.000 -0.636 0.000 1.494 98 I HN 0.758 nan 8.210 nan 0.000 0.767 99 G N 1.925 110.666 108.800 -0.098 0.000 2.327 99 G HA2 0.260 4.220 3.960 -0.000 0.000 0.291 99 G HA3 0.260 4.220 3.960 -0.000 0.000 0.291 99 G C 0.173 175.072 174.900 -0.002 0.000 1.290 99 G CA 0.036 45.096 45.100 -0.068 0.000 0.857 99 G HN 0.245 nan 8.290 nan 0.000 0.520 100 S N -1.305 114.402 115.700 0.012 0.000 2.460 100 S HA 0.417 4.887 4.470 -0.000 0.000 0.226 100 S C 1.463 176.094 174.600 0.053 0.000 1.057 100 S CA 1.129 59.360 58.200 0.051 0.000 0.948 100 S CB -0.033 63.186 63.200 0.033 0.000 0.822 100 S HN 1.805 nan 8.310 nan 0.000 0.512 101 G N 1.723 110.505 108.800 -0.030 0.000 2.378 101 G HA2 0.449 4.409 3.960 -0.000 0.000 0.255 101 G HA3 0.449 4.409 3.960 -0.000 0.000 0.255 101 G C -0.207 174.657 174.900 -0.060 0.000 1.270 101 G CA -0.681 44.329 45.100 -0.151 0.000 0.876 101 G HN 0.568 nan 8.290 nan 0.000 0.521 102 F N 0.391 120.337 119.950 -0.006 0.000 2.835 102 F HA 0.252 4.779 4.527 -0.000 0.000 0.342 102 F C 1.030 176.826 175.800 -0.006 0.000 1.202 102 F CA -1.206 56.786 58.000 -0.014 0.000 1.240 102 F CB 0.286 39.267 39.000 -0.031 0.000 1.005 102 F HN 0.419 nan 8.300 nan 0.000 0.507 103 D N 0.526 120.870 120.400 -0.094 0.000 2.363 103 D HA -0.157 4.482 4.640 -0.000 0.000 0.220 103 D C 0.510 176.836 176.300 0.044 0.000 0.994 103 D CA 0.801 54.782 54.000 -0.032 0.000 0.890 103 D CB -0.616 40.139 40.800 -0.076 0.000 0.906 103 D HN 0.712 nan 8.370 nan 0.000 0.530 104 N N 0.247 118.987 118.700 0.065 0.000 2.383 104 N HA 0.111 4.851 4.740 -0.000 0.000 0.192 104 N C 0.234 175.781 175.510 0.061 0.000 1.141 104 N CA -0.167 52.922 53.050 0.065 0.000 0.851 104 N CB 0.225 38.753 38.487 0.068 0.000 0.976 104 N HN 0.141 nan 8.380 nan 0.000 0.465 105 I N -0.148 120.471 120.570 0.082 0.000 2.730 105 I HA 0.131 4.300 4.170 -0.000 0.000 0.298 105 I C -1.011 175.145 176.117 0.066 0.000 1.089 105 I CA -1.048 60.288 61.300 0.061 0.000 1.041 105 I CB 2.146 40.178 38.000 0.054 0.000 1.235 105 I HN -0.095 nan 8.210 nan 0.000 0.423 106 D N 6.029 126.448 120.400 0.032 0.000 2.522 106 D HA 0.132 4.772 4.640 -0.000 0.000 0.218 106 D C 1.308 177.613 176.300 0.008 0.000 1.149 106 D CA -0.413 53.602 54.000 0.024 0.000 0.981 106 D CB 0.563 41.370 40.800 0.012 0.000 1.041 106 D HN 0.468 nan 8.370 nan 0.000 0.518 107 I N 0.563 121.143 120.570 0.017 0.000 2.423 107 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 107 I C 1.650 177.744 176.117 -0.038 0.000 1.151 107 I CA 1.144 62.422 61.300 -0.036 0.000 1.421 107 I CB -0.579 37.372 38.000 -0.082 0.000 1.079 107 I HN 0.207 nan 8.210 nan 0.000 0.431 108 K N 1.840 122.232 120.400 -0.013 0.000 2.057 108 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 108 K C 2.404 178.994 176.600 -0.017 0.000 1.050 108 K CA 2.018 58.297 56.287 -0.014 0.000 0.935 108 K CB 0.017 32.515 32.500 -0.003 0.000 0.715 108 K HN 0.590 nan 8.250 nan 0.000 0.439 109 S N 0.143 115.836 115.700 -0.013 0.000 2.406 109 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 109 S C 2.185 176.773 174.600 -0.020 0.000 1.020 109 S CA 0.733 58.926 58.200 -0.011 0.000 0.965 109 S CB -0.147 63.051 63.200 -0.003 0.000 0.798 109 S HN 0.362 nan 8.310 nan 0.000 0.488 110 A N 2.016 124.816 122.820 -0.033 0.000 1.902 110 A HA 0.196 4.516 4.320 -0.000 0.000 0.217 110 A C 2.397 179.950 177.584 -0.052 0.000 1.181 110 A CA 1.574 53.579 52.037 -0.053 0.000 0.623 110 A CB -1.761 17.193 19.000 -0.077 0.000 0.818 110 A HN 0.660 nan 8.150 nan 0.000 0.443 111 G N -0.446 108.323 108.800 -0.050 0.000 2.432 111 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 111 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 111 G C 1.118 175.998 174.900 -0.033 0.000 1.135 111 G CA 1.149 46.221 45.100 -0.047 0.000 0.767 111 G HN 0.484 nan 8.290 nan 0.000 0.550 112 D N 0.520 120.906 120.400 -0.024 0.000 2.149 112 D HA -0.013 4.626 4.640 -0.000 0.000 0.201 112 D C 2.276 178.567 176.300 -0.014 0.000 0.972 112 D CA 0.430 54.421 54.000 -0.016 0.000 0.835 112 D CB -0.059 40.735 40.800 -0.010 0.000 0.966 112 D HN 0.289 nan 8.370 nan 0.000 0.476 113 L N 0.104 121.318 121.223 -0.016 0.000 2.645 113 L HA 0.165 4.505 4.340 -0.000 0.000 0.235 113 L C 1.188 178.047 176.870 -0.018 0.000 1.150 113 L CA 0.088 54.922 54.840 -0.010 0.000 0.911 113 L CB -0.289 41.768 42.059 -0.005 0.000 1.077 113 L HN 0.052 nan 8.230 nan 0.000 0.438 114 G N 1.176 109.961 108.800 -0.025 0.000 2.198 114 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 114 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 114 G C 0.078 174.953 174.900 -0.043 0.000 1.025 114 G CA -0.026 45.056 45.100 -0.030 0.000 0.769 114 G HN 0.372 nan 8.290 nan 0.000 0.507 115 I N 0.942 121.478 120.570 -0.056 0.000 2.355 115 I HA 0.573 4.743 4.170 -0.000 0.000 0.288 115 I C 0.825 176.887 176.117 -0.092 0.000 0.999 115 I CA -0.682 60.570 61.300 -0.080 0.000 1.163 115 I CB 1.650 39.588 38.000 -0.103 0.000 1.316 115 I HN 0.270 nan 8.210 nan 0.000 0.454 116 A N 6.737 129.501 122.820 -0.092 0.000 2.388 116 A HA 0.590 4.910 4.320 -0.000 0.000 0.257 116 A C -0.110 177.398 177.584 -0.128 0.000 1.095 116 A CA -0.343 51.632 52.037 -0.103 0.000 0.791 116 A CB 0.547 19.494 19.000 -0.088 0.000 1.029 116 A HN 0.628 nan 8.150 nan 0.000 0.489 117 V N -0.311 119.510 119.914 -0.156 0.000 2.540 117 V HA 0.749 4.869 4.120 -0.000 0.000 0.302 117 V C -0.273 175.692 176.094 -0.216 0.000 1.035 117 V CA -0.855 61.333 62.300 -0.186 0.000 0.873 117 V CB 0.443 32.135 31.823 -0.219 0.000 0.992 117 V HN 0.976 nan 8.190 nan 0.000 0.428 118 C N 4.552 123.746 119.300 -0.176 0.000 3.044 118 C HA 0.868 5.328 4.460 -0.000 0.000 0.315 118 C C -0.321 174.602 174.990 -0.111 0.000 1.320 118 C CA -0.373 58.553 59.018 -0.153 0.000 1.582 118 C CB 2.081 29.757 27.740 -0.106 0.000 2.039 118 C HN 1.193 nan 8.230 nan 0.000 0.466 119 N N -1.104 117.557 118.700 -0.065 0.000 3.157 119 N HA 0.613 5.352 4.740 -0.000 0.000 0.291 119 N C -1.972 173.537 175.510 -0.002 0.000 1.515 119 N CA -0.534 52.517 53.050 0.002 0.000 0.807 119 N CB 1.134 39.697 38.487 0.126 0.000 1.672 119 N HN 0.331 nan 8.380 nan 0.000 0.592 120 V N 1.179 121.100 119.914 0.011 0.000 2.327 120 V HA 0.337 4.457 4.120 -0.000 0.000 0.272 120 V C -1.783 174.328 176.094 0.029 0.000 1.019 120 V CA -1.051 61.255 62.300 0.009 0.000 0.814 120 V CB 1.159 32.982 31.823 -0.001 0.000 1.040 120 V HN 0.631 nan 8.190 nan 0.000 0.440 121 P HA 0.021 nan 4.420 nan 0.000 0.222 121 P C 1.290 178.608 177.300 0.031 0.000 1.153 121 P CA 1.054 64.178 63.100 0.040 0.000 0.798 121 P CB 0.523 32.248 31.700 0.042 0.000 0.796 122 A N -0.201 122.634 122.820 0.026 0.000 2.063 122 A HA 0.355 4.675 4.320 -0.000 0.000 0.211 122 A C 2.224 179.827 177.584 0.031 0.000 1.177 122 A CA 0.870 52.920 52.037 0.022 0.000 0.759 122 A CB -1.215 17.793 19.000 0.012 0.000 0.857 122 A HN 0.117 nan 8.150 nan 0.000 0.468 123 A N -0.121 122.726 122.820 0.044 0.000 1.948 123 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 123 A C 1.983 179.612 177.584 0.074 0.000 1.177 123 A CA 2.144 54.217 52.037 0.059 0.000 0.636 123 A CB -0.514 18.534 19.000 0.081 0.000 0.815 123 A HN 0.415 nan 8.150 nan 0.000 0.449 124 S N -1.038 114.722 115.700 0.100 0.000 2.575 124 S HA 0.252 4.722 4.470 -0.000 0.000 0.237 124 S C 1.294 175.937 174.600 0.071 0.000 0.975 124 S CA 0.194 58.465 58.200 0.120 0.000 0.960 124 S CB 0.470 63.820 63.200 0.249 0.000 0.822 124 S HN 0.284 nan 8.310 nan 0.000 0.472 125 V N 2.369 122.305 119.914 0.037 0.000 2.255 125 V HA -0.194 3.925 4.120 -0.000 0.000 0.247 125 V C 2.493 178.580 176.094 -0.012 0.000 1.051 125 V CA 1.765 64.070 62.300 0.008 0.000 1.018 125 V CB -0.373 31.445 31.823 -0.009 0.000 0.641 125 V HN 0.470 nan 8.190 nan 0.000 0.445 126 E N -0.197 119.994 120.200 -0.016 0.000 2.106 126 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 126 E C 2.202 178.782 176.600 -0.034 0.000 0.984 126 E CA 1.120 57.502 56.400 -0.029 0.000 0.806 126 E CB -0.198 29.485 29.700 -0.028 0.000 0.750 126 E HN 0.644 nan 8.360 nan 0.000 0.458 127 E N 0.286 120.470 120.200 -0.027 0.000 2.058 127 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 127 E C 2.134 178.709 176.600 -0.041 0.000 0.997 127 E CA 1.725 58.098 56.400 -0.046 0.000 0.801 127 E CB -0.370 29.303 29.700 -0.045 0.000 0.746 127 E HN 0.153 nan 8.360 nan 0.000 0.450 128 T N 0.226 114.778 114.554 -0.003 0.000 2.777 128 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 128 T C 1.913 176.594 174.700 -0.032 0.000 1.040 128 T CA 1.221 63.322 62.100 0.001 0.000 1.141 128 T CB -0.333 68.565 68.868 0.050 0.000 0.868 128 T HN 0.270 nan 8.240 nan 0.000 0.444 129 A N 2.028 124.818 122.820 -0.050 0.000 1.898 129 A HA -0.131 4.188 4.320 -0.000 0.000 0.216 129 A C 2.088 179.628 177.584 -0.073 0.000 1.181 129 A CA 1.591 53.579 52.037 -0.082 0.000 0.620 129 A CB -0.579 18.363 19.000 -0.097 0.000 0.819 129 A HN 0.323 nan 8.150 nan 0.000 0.442 130 D N -0.203 120.157 120.400 -0.067 0.000 2.144 130 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 130 D C 2.185 178.419 176.300 -0.110 0.000 0.978 130 D CA 1.457 55.416 54.000 -0.068 0.000 0.833 130 D CB -0.278 40.487 40.800 -0.058 0.000 0.961 130 D HN 0.362 nan 8.370 nan 0.000 0.470 131 S N -0.248 115.366 115.700 -0.144 0.000 2.387 131 S HA -0.081 4.389 4.470 -0.000 0.000 0.226 131 S C 2.054 176.456 174.600 -0.330 0.000 1.026 131 S CA 1.028 59.073 58.200 -0.259 0.000 0.972 131 S CB -0.165 62.877 63.200 -0.263 0.000 0.814 131 S HN 0.290 nan 8.310 nan 0.000 0.477 132 T N 2.932 117.381 114.554 -0.175 0.000 2.708 132 T HA 0.024 4.374 4.350 -0.000 0.000 0.266 132 T C 1.688 176.335 174.700 -0.089 0.000 1.037 132 T CA 0.777 62.825 62.100 -0.087 0.000 1.146 132 T CB -0.276 68.632 68.868 0.066 0.000 0.865 132 T HN 0.160 nan 8.240 nan 0.000 0.435 133 L N 0.839 121.999 121.223 -0.106 0.000 2.131 133 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 133 L C 2.845 179.635 176.870 -0.133 0.000 1.092 133 L CA 1.217 55.975 54.840 -0.136 0.000 0.759 133 L CB -1.311 40.677 42.059 -0.119 0.000 0.903 133 L HN 0.479 nan 8.230 nan 0.000 0.435 134 C N -0.514 118.711 119.300 -0.126 0.000 2.432 134 C HA -0.197 4.263 4.460 -0.000 0.000 0.277 134 C C 2.749 177.717 174.990 -0.037 0.000 1.249 134 C CA 0.726 59.683 59.018 -0.102 0.000 1.725 134 C CB -0.782 26.876 27.740 -0.138 0.000 2.028 134 C HN 0.540 nan 8.230 nan 0.000 0.477 135 H N -0.305 118.688 119.070 -0.127 0.000 2.389 135 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 135 H C 2.194 177.417 175.328 -0.175 0.000 1.081 135 H CA 1.746 57.698 56.048 -0.160 0.000 1.345 135 H CB -0.024 29.655 29.762 -0.139 0.000 1.393 135 H HN 0.468 nan 8.280 nan 0.000 0.520 136 I N 0.706 121.275 120.570 -0.003 0.000 2.179 136 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 136 I C 2.079 178.208 176.117 0.020 0.000 1.088 136 I CA 1.098 62.390 61.300 -0.013 0.000 1.357 136 I CB -0.139 37.837 38.000 -0.040 0.000 1.051 136 I HN 0.239 nan 8.210 nan 0.000 0.409 137 L N 0.226 121.421 121.223 -0.046 0.000 2.141 137 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 137 L C 2.247 179.090 176.870 -0.045 0.000 1.094 137 L CA 0.968 55.786 54.840 -0.036 0.000 0.763 137 L CB -0.725 41.277 42.059 -0.095 0.000 0.908 137 L HN 0.337 nan 8.230 nan 0.000 0.437 138 N N 0.263 118.895 118.700 -0.113 0.000 2.166 138 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 138 N C 1.945 177.268 175.510 -0.311 0.000 1.019 138 N CA 1.180 54.106 53.050 -0.208 0.000 0.856 138 N CB -0.053 38.269 38.487 -0.274 0.000 0.993 138 N HN 0.336 nan 8.380 nan 0.000 0.426 139 L N -0.740 120.255 121.223 -0.379 0.000 2.072 139 L HA -0.127 4.212 4.340 -0.000 0.000 0.205 139 L C 1.941 178.502 176.870 -0.515 0.000 1.079 139 L CA 1.016 55.502 54.840 -0.592 0.000 0.752 139 L CB -0.420 40.985 42.059 -1.090 0.000 0.906 139 L HN 0.130 nan 8.230 nan 0.000 0.436 140 Y N -0.572 119.531 120.300 -0.328 0.000 2.286 140 Y HA -0.025 4.524 4.550 -0.000 0.000 0.293 140 Y C 2.519 178.439 175.900 0.034 0.000 1.124 140 Y CA 0.794 58.859 58.100 -0.058 0.000 1.178 140 Y CB 0.189 38.654 38.460 0.008 0.000 1.010 140 Y HN -0.031 nan 8.280 nan 0.000 0.536 141 R N 0.107 120.696 120.500 0.148 0.000 2.312 141 R HA 0.158 4.498 4.340 -0.000 0.000 0.205 141 R C 0.273 176.638 176.300 0.109 0.000 0.904 141 R CA 0.168 56.339 56.100 0.118 0.000 1.052 141 R CB 0.057 30.405 30.300 0.079 0.000 1.014 141 R HN 0.324 nan 8.270 nan 0.000 0.503 142 R N -0.462 120.099 120.500 0.102 0.000 3.627 142 R HA -0.231 4.109 4.340 -0.000 0.000 0.281 142 R C 1.065 177.428 176.300 0.105 0.000 1.140 142 R CA 0.527 56.735 56.100 0.180 0.000 0.761 142 R CB -2.248 28.253 30.300 0.334 0.000 1.181 142 R HN 0.258 nan 8.270 nan 0.000 0.472 143 A N 0.301 123.128 122.820 0.012 0.000 1.883 143 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 143 A C 2.153 179.743 177.584 0.009 0.000 1.186 143 A CA 2.085 54.132 52.037 0.016 0.000 0.624 143 A CB -0.407 18.583 19.000 -0.017 0.000 0.822 143 A HN 0.423 nan 8.150 nan 0.000 0.444 144 T N -1.428 113.055 114.554 -0.118 0.000 2.746 144 T HA -0.152 4.197 4.350 -0.000 0.000 0.267 144 T C 1.598 176.303 174.700 0.008 0.000 1.039 144 T CA 1.217 63.235 62.100 -0.136 0.000 1.142 144 T CB -0.280 68.377 68.868 -0.351 0.000 0.866 144 T HN 0.670 nan 8.240 nan 0.000 0.444 145 W N 1.115 122.448 121.300 0.055 0.000 2.436 145 W HA 0.233 4.893 4.660 -0.000 0.000 0.284 145 W C 1.973 178.523 176.519 0.051 0.000 1.225 145 W CA 0.010 57.384 57.345 0.049 0.000 1.271 145 W CB -1.066 28.415 29.460 0.035 0.000 1.114 145 W HN 0.296 nan 8.180 nan 0.000 0.559 146 L N -0.979 120.407 121.223 0.272 0.000 2.109 146 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 146 L C 2.710 179.670 176.870 0.149 0.000 1.086 146 L CA 1.356 56.303 54.840 0.178 0.000 0.760 146 L CB -1.023 41.124 42.059 0.146 0.000 0.910 146 L HN 0.054 nan 8.230 nan 0.000 0.437 147 H N 0.431 119.542 119.070 0.069 0.000 2.357 147 H HA -0.154 4.402 4.556 -0.000 0.000 0.301 147 H C 2.051 177.409 175.328 0.049 0.000 1.082 147 H CA 1.718 57.791 56.048 0.042 0.000 1.342 147 H CB 0.266 30.039 29.762 0.019 0.000 1.389 147 H HN 0.443 nan 8.280 nan 0.000 0.511 148 Q N 0.169 120.020 119.800 0.084 0.000 2.084 148 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 148 Q C 2.579 178.576 176.000 -0.004 0.000 0.978 148 Q CA 1.083 56.903 55.803 0.029 0.000 0.844 148 Q CB -0.139 28.686 28.738 0.145 0.000 0.898 148 Q HN 0.503 nan 8.270 nan 0.000 0.426 149 A N 1.084 123.931 122.820 0.045 0.000 1.948 149 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 149 A C 2.048 179.620 177.584 -0.019 0.000 1.177 149 A CA 1.204 53.255 52.037 0.024 0.000 0.636 149 A CB -0.626 18.403 19.000 0.047 0.000 0.815 149 A HN 0.297 nan 8.150 nan 0.000 0.449 150 L N -1.513 119.678 121.223 -0.054 0.000 2.240 150 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 150 L C 2.692 179.489 176.870 -0.122 0.000 1.106 150 L CA 0.490 55.281 54.840 -0.083 0.000 0.793 150 L CB -0.329 41.673 42.059 -0.094 0.000 0.927 150 L HN 0.252 nan 8.230 nan 0.000 0.446 151 R N 0.541 120.934 120.500 -0.179 0.000 2.148 151 R HA -0.090 4.250 4.340 -0.000 0.000 0.223 151 R C 1.544 177.799 176.300 -0.075 0.000 1.088 151 R CA 0.899 56.907 56.100 -0.153 0.000 0.985 151 R CB -0.221 29.975 30.300 -0.174 0.000 0.880 151 R HN 0.506 nan 8.270 nan 0.000 0.451 152 E N -0.747 119.421 120.200 -0.053 0.000 2.489 152 E HA 0.108 4.458 4.350 -0.000 0.000 0.193 152 E C 0.636 177.221 176.600 -0.024 0.000 1.057 152 E CA 0.407 56.790 56.400 -0.029 0.000 0.866 152 E CB 0.360 30.051 29.700 -0.015 0.000 0.916 152 E HN 0.436 nan 8.360 nan 0.000 0.500 153 G N 1.665 110.447 108.800 -0.030 0.000 2.141 153 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.231 153 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.231 153 G C 0.368 175.259 174.900 -0.015 0.000 0.984 153 G CA 0.147 45.234 45.100 -0.022 0.000 0.660 153 G HN 0.236 nan 8.290 nan 0.000 0.525 154 T N 0.779 115.325 114.554 -0.014 0.000 2.867 154 T HA 0.357 4.707 4.350 -0.000 0.000 0.297 154 T C 0.615 175.312 174.700 -0.005 0.000 0.989 154 T CA 0.377 62.473 62.100 -0.007 0.000 1.159 154 T CB 1.193 70.060 68.868 -0.002 0.000 0.928 154 T HN 0.533 nan 8.240 nan 0.000 0.538 155 R N 2.715 123.214 120.500 -0.002 0.000 2.255 155 R HA 0.462 4.802 4.340 -0.000 0.000 0.326 155 R C -1.276 175.026 176.300 0.004 0.000 0.986 155 R CA -0.506 55.594 56.100 -0.000 0.000 0.847 155 R CB 0.591 30.890 30.300 -0.001 0.000 1.111 155 R HN 0.455 nan 8.270 nan 0.000 0.452 156 V N 5.661 125.579 119.914 0.007 0.000 2.239 156 V HA 0.112 4.231 4.120 -0.000 0.000 0.267 156 V C 0.728 176.829 176.094 0.010 0.000 1.056 156 V CA -0.497 61.809 62.300 0.011 0.000 0.830 156 V CB 0.859 32.691 31.823 0.016 0.000 1.090 156 V HN 0.828 nan 8.190 nan 0.000 0.459 157 Q N 2.316 122.121 119.800 0.008 0.000 2.226 157 Q HA 0.058 4.398 4.340 -0.000 0.000 0.199 157 Q C 1.216 177.222 176.000 0.009 0.000 0.945 157 Q CA 1.141 56.949 55.803 0.008 0.000 0.861 157 Q CB 0.743 29.484 28.738 0.005 0.000 0.953 157 Q HN 0.773 nan 8.270 nan 0.000 0.490 158 S N -1.276 114.429 115.700 0.008 0.000 2.722 158 S HA 0.339 4.809 4.470 -0.000 0.000 0.292 158 S C 1.292 175.899 174.600 0.011 0.000 1.135 158 S CA -0.449 57.756 58.200 0.008 0.000 1.003 158 S CB 1.375 64.579 63.200 0.007 0.000 1.067 158 S HN -0.012 nan 8.310 nan 0.000 0.546 159 V N 1.243 121.164 119.914 0.011 0.000 2.407 159 V HA -0.126 3.994 4.120 -0.000 0.000 0.248 159 V C 2.557 178.659 176.094 0.013 0.000 1.055 159 V CA 2.195 64.502 62.300 0.013 0.000 1.049 159 V CB -1.345 30.485 31.823 0.012 0.000 0.662 159 V HN 0.856 nan 8.190 nan 0.000 0.455 160 E N 0.125 120.331 120.200 0.010 0.000 2.085 160 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 160 E C 2.290 178.896 176.600 0.010 0.000 0.994 160 E CA 1.448 57.853 56.400 0.009 0.000 0.801 160 E CB -0.328 29.375 29.700 0.006 0.000 0.743 160 E HN 0.647 nan 8.360 nan 0.000 0.453 161 Q N -0.200 119.606 119.800 0.010 0.000 2.124 161 Q HA -0.093 4.246 4.340 -0.000 0.000 0.202 161 Q C 2.188 178.197 176.000 0.015 0.000 0.977 161 Q CA 1.118 56.927 55.803 0.010 0.000 0.850 161 Q CB -0.100 28.643 28.738 0.009 0.000 0.901 161 Q HN 0.330 nan 8.270 nan 0.000 0.429 162 I N 0.227 120.808 120.570 0.018 0.000 2.179 162 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 162 I C 2.260 178.394 176.117 0.028 0.000 1.088 162 I CA 1.265 62.580 61.300 0.025 0.000 1.357 162 I CB -0.239 37.776 38.000 0.025 0.000 1.051 162 I HN 0.156 nan 8.210 nan 0.000 0.409 163 R N 0.280 120.794 120.500 0.024 0.000 2.096 163 R HA -0.216 4.124 4.340 -0.000 0.000 0.235 163 R C 2.235 178.548 176.300 0.022 0.000 1.127 163 R CA 1.491 57.606 56.100 0.025 0.000 0.968 163 R CB -0.282 30.030 30.300 0.020 0.000 0.861 163 R HN 0.277 nan 8.270 nan 0.000 0.440 164 E N 0.759 120.968 120.200 0.016 0.000 2.047 164 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 164 E C 1.827 178.434 176.600 0.012 0.000 0.987 164 E CA 0.956 57.361 56.400 0.009 0.000 0.799 164 E CB -0.281 29.422 29.700 0.004 0.000 0.752 164 E HN 0.063 nan 8.360 nan 0.000 0.449 165 V N 0.063 119.988 119.914 0.019 0.000 2.515 165 V HA -0.063 4.057 4.120 -0.000 0.000 0.250 165 V C 1.802 177.924 176.094 0.045 0.000 1.058 165 V CA 1.935 64.251 62.300 0.026 0.000 1.064 165 V CB -0.344 31.497 31.823 0.031 0.000 0.675 165 V HN 0.415 nan 8.190 nan 0.000 0.461 166 A N -0.788 122.063 122.820 0.052 0.000 2.379 166 A HA 0.271 4.591 4.320 -0.000 0.000 0.236 166 A C 1.254 178.880 177.584 0.070 0.000 1.272 166 A CA 0.640 52.722 52.037 0.075 0.000 0.886 166 A CB -0.360 18.685 19.000 0.074 0.000 0.962 166 A HN 0.461 nan 8.150 nan 0.000 0.504 167 S N -0.134 115.592 115.700 0.043 0.000 2.626 167 S HA 0.347 4.817 4.470 -0.000 0.000 0.303 167 S C 1.480 176.107 174.600 0.045 0.000 1.256 167 S CA 1.331 59.550 58.200 0.032 0.000 1.069 167 S CB -0.088 63.115 63.200 0.005 0.000 0.807 167 S HN 1.778 nan 8.310 nan 0.000 0.500 168 G N 3.005 111.842 108.800 0.061 0.000 2.238 168 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.217 168 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.217 168 G C 0.266 175.259 174.900 0.155 0.000 0.996 168 G CA -0.056 45.098 45.100 0.090 0.000 0.632 168 G HN 1.525 nan 8.290 nan 0.000 0.503 169 A N 0.504 123.413 122.820 0.148 0.000 2.524 169 A HA 0.745 5.065 4.320 -0.000 0.000 0.250 169 A C 0.772 178.466 177.584 0.182 0.000 1.078 169 A CA 1.584 53.726 52.037 0.174 0.000 0.761 169 A CB 0.275 19.358 19.000 0.137 0.000 1.012 169 A HN 2.131 nan 8.150 nan 0.000 0.500 170 A N 2.687 125.667 122.820 0.266 0.000 2.386 170 A HA 0.747 5.066 4.320 -0.000 0.000 0.308 170 A C 0.259 177.984 177.584 0.235 0.000 1.128 170 A CA -0.831 51.375 52.037 0.282 0.000 0.789 170 A CB 0.746 19.989 19.000 0.406 0.000 1.325 170 A HN 0.989 nan 8.150 nan 0.000 0.437 171 R N 1.318 121.901 120.500 0.138 0.000 2.298 171 R HA 0.414 4.753 4.340 -0.000 0.000 0.310 171 R C -0.092 176.171 176.300 -0.061 0.000 1.068 171 R CA -0.250 55.869 56.100 0.032 0.000 0.957 171 R CB 0.178 30.488 30.300 0.016 0.000 1.003 171 R HN 0.728 nan 8.270 nan 0.000 0.454 172 I N 2.699 123.124 120.570 -0.241 0.000 2.400 172 I HA -0.068 4.102 4.170 -0.000 0.000 0.248 172 I C 1.146 176.945 176.117 -0.529 0.000 1.109 172 I CA 0.287 61.214 61.300 -0.622 0.000 1.425 172 I CB -0.108 37.388 38.000 -0.841 0.000 1.094 172 I HN 0.587 nan 8.210 nan 0.000 0.425 173 R N 1.294 121.614 120.500 -0.300 0.000 2.504 173 R HA 0.050 4.390 4.340 -0.000 0.000 0.291 173 R C 0.938 177.161 176.300 -0.128 0.000 0.974 173 R CA 1.320 57.305 56.100 -0.193 0.000 1.077 173 R CB 0.026 30.264 30.300 -0.104 0.000 0.926 173 R HN 0.493 nan 8.270 nan 0.000 0.407 174 G N 2.612 111.360 108.800 -0.088 0.000 2.254 174 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.225 174 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.225 174 G C -0.196 174.714 174.900 0.017 0.000 1.003 174 G CA -0.027 45.061 45.100 -0.020 0.000 0.622 174 G HN 0.601 nan 8.290 nan 0.000 0.507 175 E N 1.220 121.410 120.200 -0.017 0.000 2.390 175 E HA 0.413 4.763 4.350 -0.000 0.000 0.261 175 E C -0.179 176.590 176.600 0.281 0.000 1.076 175 E CA 0.435 56.910 56.400 0.124 0.000 0.905 175 E CB 0.766 30.535 29.700 0.114 0.000 0.984 175 E HN 0.198 nan 8.360 nan 0.000 0.427 176 T N 2.613 117.336 114.554 0.281 0.000 2.749 176 T HA 0.312 4.662 4.350 -0.000 0.000 0.287 176 T C -0.248 174.601 174.700 0.248 0.000 0.970 176 T CA -0.588 61.661 62.100 0.250 0.000 0.980 176 T CB 0.383 69.344 68.868 0.156 0.000 0.924 176 T HN 0.155 nan 8.240 nan 0.000 0.456 177 L N 3.960 125.281 121.223 0.164 0.000 2.264 177 L HA 0.730 5.069 4.340 -0.000 0.000 0.289 177 L C 0.321 177.214 176.870 0.038 0.000 1.044 177 L CA -0.071 54.749 54.840 -0.034 0.000 0.807 177 L CB 0.703 42.505 42.059 -0.428 0.000 1.192 177 L HN 0.682 nan 8.230 nan 0.000 0.425 178 G N 6.592 115.431 108.800 0.065 0.000 2.347 178 G HA2 0.536 4.496 3.960 -0.000 0.000 0.314 178 G HA3 0.536 4.496 3.960 -0.000 0.000 0.314 178 G C -0.631 174.341 174.900 0.119 0.000 1.126 178 G CA -0.456 44.705 45.100 0.103 0.000 0.929 178 G HN 0.622 nan 8.290 nan 0.000 0.441 179 I N 2.794 123.468 120.570 0.174 0.000 2.331 179 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 179 I C -0.108 176.167 176.117 0.264 0.000 0.998 179 I CA -0.509 60.922 61.300 0.217 0.000 1.267 179 I CB 1.762 39.882 38.000 0.199 0.000 1.386 179 I HN 0.246 nan 8.210 nan 0.000 0.476 180 I N 6.186 126.893 120.570 0.227 0.000 2.307 180 I HA 0.447 4.616 4.170 -0.000 0.000 0.287 180 I C 0.386 176.623 176.117 0.201 0.000 1.054 180 I CA -0.231 61.217 61.300 0.246 0.000 1.218 180 I CB 1.003 39.128 38.000 0.208 0.000 1.398 180 I HN 0.843 nan 8.210 nan 0.000 0.475 181 G N 5.633 114.545 108.800 0.187 0.000 3.238 181 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.684 181 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.684 181 G C -1.012 173.936 174.900 0.080 0.000 1.156 181 G CA -0.948 44.227 45.100 0.126 0.000 1.048 181 G HN 0.507 nan 8.290 nan 0.000 0.462 182 L N 3.517 124.733 121.223 -0.012 0.000 2.783 182 L HA 0.642 4.982 4.340 -0.000 0.000 0.235 182 L C 1.205 177.978 176.870 -0.163 0.000 1.260 182 L CA 0.776 55.497 54.840 -0.198 0.000 1.184 182 L CB -0.058 41.608 42.059 -0.655 0.000 1.472 182 L HN 0.791 nan 8.230 nan 0.000 0.426 183 G N 0.050 108.801 108.800 -0.083 0.000 2.829 183 G HA2 0.184 4.144 3.960 -0.000 0.000 0.173 183 G HA3 0.184 4.144 3.960 -0.000 0.000 0.173 183 G C 0.851 175.701 174.900 -0.085 0.000 1.476 183 G CA -0.364 44.697 45.100 -0.066 0.000 1.072 183 G HN 0.393 nan 8.290 nan 0.000 0.577 184 R N -1.253 119.212 120.500 -0.058 0.000 2.080 184 R HA -0.083 4.256 4.340 -0.000 0.000 0.236 184 R C 2.552 178.797 176.300 -0.091 0.000 1.137 184 R CA 1.507 57.570 56.100 -0.062 0.000 0.943 184 R CB -0.852 29.428 30.300 -0.033 0.000 0.846 184 R HN 0.240 nan 8.270 nan 0.000 0.431 185 V N 0.332 120.190 119.914 -0.093 0.000 2.379 185 V HA -0.116 4.003 4.120 -0.000 0.000 0.245 185 V C 2.403 178.290 176.094 -0.345 0.000 1.044 185 V CA 2.012 64.213 62.300 -0.165 0.000 1.036 185 V CB -0.969 30.802 31.823 -0.086 0.000 0.664 185 V HN 0.575 nan 8.190 nan 0.000 0.453 186 G N -0.891 107.723 108.800 -0.309 0.000 2.440 186 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 186 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 186 G C 1.522 176.264 174.900 -0.264 0.000 1.154 186 G CA 0.872 45.766 45.100 -0.344 0.000 0.767 186 G HN 0.532 nan 8.290 nan 0.000 0.552 187 Q N 0.037 119.711 119.800 -0.210 0.000 2.079 187 Q HA 0.037 4.377 4.340 -0.000 0.000 0.200 187 Q C 3.019 178.935 176.000 -0.141 0.000 0.974 187 Q CA 1.167 56.863 55.803 -0.177 0.000 0.840 187 Q CB -0.241 28.407 28.738 -0.151 0.000 0.898 187 Q HN 0.485 nan 8.270 nan 0.000 0.430 188 A N 0.139 122.873 122.820 -0.143 0.000 1.933 188 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 188 A C 2.268 179.783 177.584 -0.115 0.000 1.175 188 A CA 1.191 53.162 52.037 -0.110 0.000 0.628 188 A CB -0.526 18.413 19.000 -0.101 0.000 0.814 188 A HN 0.215 nan 8.150 nan 0.000 0.444 189 V N -0.305 119.496 119.914 -0.189 0.000 2.379 189 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 189 V C 3.039 179.069 176.094 -0.107 0.000 1.044 189 V CA 1.724 63.918 62.300 -0.176 0.000 1.036 189 V CB -1.075 30.558 31.823 -0.316 0.000 0.664 189 V HN 0.607 nan 8.190 nan 0.000 0.453 190 A N -0.120 122.635 122.820 -0.109 0.000 1.908 190 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 190 A C 2.202 179.783 177.584 -0.005 0.000 1.181 190 A CA 1.852 53.859 52.037 -0.051 0.000 0.627 190 A CB -0.543 18.418 19.000 -0.065 0.000 0.818 190 A HN 0.502 nan 8.150 nan 0.000 0.445 191 L N -1.391 119.821 121.223 -0.018 0.000 2.093 191 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 191 L C 2.878 179.779 176.870 0.053 0.000 1.085 191 L CA 1.465 56.311 54.840 0.010 0.000 0.755 191 L CB -0.412 41.640 42.059 -0.012 0.000 0.904 191 L HN 0.335 nan 8.230 nan 0.000 0.435 192 R N -0.188 120.349 120.500 0.063 0.000 2.073 192 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 192 R C 2.475 178.961 176.300 0.310 0.000 1.120 192 R CA 1.184 57.380 56.100 0.159 0.000 0.967 192 R CB -0.483 29.895 30.300 0.131 0.000 0.862 192 R HN 0.315 nan 8.270 nan 0.000 0.436 193 A N 1.558 124.498 122.820 0.201 0.000 1.940 193 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 193 A C 1.861 179.698 177.584 0.422 0.000 1.176 193 A CA 1.449 53.657 52.037 0.284 0.000 0.631 193 A CB -0.317 18.675 19.000 -0.014 0.000 0.814 193 A HN 0.204 nan 8.150 nan 0.000 0.446 194 K N -0.427 120.118 120.400 0.242 0.000 2.113 194 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 194 K C 2.129 178.821 176.600 0.153 0.000 1.047 194 K CA 1.170 57.567 56.287 0.183 0.000 0.928 194 K CB -0.331 32.230 32.500 0.102 0.000 0.716 194 K HN 0.471 nan 8.250 nan 0.000 0.446 195 A N 0.181 123.077 122.820 0.126 0.000 2.121 195 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 195 A C 1.407 178.883 177.584 -0.181 0.000 1.154 195 A CA 1.069 53.070 52.037 -0.060 0.000 0.679 195 A CB -0.407 18.488 19.000 -0.174 0.000 0.795 195 A HN 0.218 nan 8.150 nan 0.000 0.458 196 F N -1.126 118.846 119.950 0.037 0.000 2.727 196 F HA 0.367 4.894 4.527 -0.000 0.000 0.302 196 F C 1.770 177.482 175.800 -0.147 0.000 1.097 196 F CA 0.481 58.453 58.000 -0.046 0.000 1.330 196 F CB 0.193 39.177 39.000 -0.027 0.000 1.084 196 F HN 0.321 nan 8.300 nan 0.000 0.578 197 G N -0.029 108.816 108.800 0.074 0.000 2.141 197 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.231 197 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.231 197 G C 0.154 175.049 174.900 -0.008 0.000 0.984 197 G CA -0.673 44.424 45.100 -0.004 0.000 0.660 197 G HN 0.219 nan 8.290 nan 0.000 0.525 198 F N 0.776 120.762 119.950 0.060 0.000 2.484 198 F HA 0.372 4.899 4.527 -0.000 0.000 0.360 198 F C 1.053 176.880 175.800 0.045 0.000 1.101 198 F CA -0.360 57.660 58.000 0.033 0.000 1.251 198 F CB 0.700 39.717 39.000 0.029 0.000 1.132 198 F HN 0.091 nan 8.300 nan 0.000 0.570 199 N N 3.031 121.897 118.700 0.278 0.000 2.400 199 N HA 0.157 4.897 4.740 -0.000 0.000 0.267 199 N C -1.187 174.430 175.510 0.178 0.000 1.208 199 N CA -0.034 53.126 53.050 0.183 0.000 0.951 199 N CB 0.340 38.910 38.487 0.139 0.000 1.227 199 N HN 0.253 nan 8.380 nan 0.000 0.488 200 V N 4.547 124.552 119.914 0.152 0.000 2.539 200 V HA 0.437 4.557 4.120 -0.000 0.000 0.292 200 V C 0.425 176.603 176.094 0.139 0.000 1.045 200 V CA -0.717 61.660 62.300 0.129 0.000 0.945 200 V CB 1.234 33.125 31.823 0.113 0.000 0.993 200 V HN 0.468 nan 8.190 nan 0.000 0.464 201 L N 4.684 125.990 121.223 0.138 0.000 2.341 201 L HA 0.758 5.098 4.340 -0.000 0.000 0.267 201 L C -0.813 176.187 176.870 0.216 0.000 1.009 201 L CA -0.540 54.372 54.840 0.120 0.000 0.819 201 L CB 1.969 44.060 42.059 0.054 0.000 1.323 201 L HN 0.764 nan 8.230 nan 0.000 0.425 202 F N 0.856 120.848 119.950 0.069 0.000 2.613 202 F HA 0.647 5.174 4.527 0.000 0.000 0.310 202 F C -1.629 174.257 175.800 0.144 0.000 1.085 202 F CA -1.107 56.949 58.000 0.093 0.000 0.945 202 F CB 1.431 40.464 39.000 0.056 0.000 1.298 202 F HN 0.336 nan 8.300 nan 0.000 0.455 203 Y N 2.502 122.889 120.300 0.144 0.000 2.361 203 Y HA 0.629 5.179 4.550 -0.000 0.000 0.337 203 Y C -1.796 174.241 175.900 0.229 0.000 0.965 203 Y CA -1.150 56.974 58.100 0.039 0.000 1.091 203 Y CB 1.560 40.038 38.460 0.030 0.000 1.182 203 Y HN 0.832 nan 8.280 nan 0.000 0.450 204 D N 8.829 129.002 120.400 -0.379 0.000 2.362 204 D HA 0.191 4.831 4.640 -0.000 0.000 0.232 204 D C -2.401 173.696 176.300 -0.340 0.000 1.329 204 D CA -1.319 52.516 54.000 -0.276 0.000 0.944 204 D CB 1.859 42.750 40.800 0.152 0.000 1.471 204 D HN 0.422 nan 8.370 nan 0.000 0.533 205 P HA -0.090 nan 4.420 nan 0.000 0.231 205 P C 0.618 177.597 177.300 -0.534 0.000 1.158 205 P CA 0.639 63.406 63.100 -0.556 0.000 0.763 205 P CB 0.037 31.347 31.700 -0.650 0.000 0.805 206 Y N -0.828 119.428 120.300 -0.073 0.000 2.449 206 Y HA 0.235 4.785 4.550 0.000 0.000 0.254 206 Y C 1.612 177.510 175.900 -0.003 0.000 1.140 206 Y CA -0.429 57.656 58.100 -0.024 0.000 1.272 206 Y CB -0.080 38.373 38.460 -0.013 0.000 1.114 206 Y HN -0.195 nan 8.280 nan 0.000 0.525 207 L N 0.915 122.206 121.223 0.113 0.000 2.395 207 L HA 0.254 4.594 4.340 -0.000 0.000 0.269 207 L C 0.765 177.678 176.870 0.072 0.000 1.133 207 L CA -0.739 54.160 54.840 0.098 0.000 0.812 207 L CB 0.860 42.989 42.059 0.117 0.000 1.125 207 L HN 0.095 nan 8.230 nan 0.000 0.452 208 S N -0.001 115.737 115.700 0.063 0.000 2.593 208 S HA 0.122 4.592 4.470 -0.000 0.000 0.269 208 S C -0.407 174.226 174.600 0.056 0.000 1.334 208 S CA -1.074 57.155 58.200 0.048 0.000 1.015 208 S CB 0.887 64.111 63.200 0.039 0.000 0.912 208 S HN 0.651 nan 8.310 nan 0.000 0.541 209 D N -0.459 119.966 120.400 0.042 0.000 2.372 209 D HA 0.406 5.045 4.640 -0.000 0.000 0.243 209 D C 1.172 177.502 176.300 0.049 0.000 1.121 209 D CA 0.280 54.308 54.000 0.046 0.000 0.898 209 D CB 0.419 41.235 40.800 0.027 0.000 1.202 209 D HN 1.082 nan 8.370 nan 0.000 0.428 210 G N 0.901 109.738 108.800 0.062 0.000 2.259 210 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.217 210 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.217 210 G C 1.125 176.067 174.900 0.070 0.000 1.001 210 G CA 0.693 45.827 45.100 0.056 0.000 0.627 210 G HN 1.069 nan 8.290 nan 0.000 0.501 211 V N 0.119 120.086 119.914 0.088 0.000 2.392 211 V HA -0.124 3.996 4.120 -0.000 0.000 0.249 211 V C 2.615 178.769 176.094 0.100 0.000 1.059 211 V CA 2.765 65.109 62.300 0.074 0.000 1.051 211 V CB -0.556 31.305 31.823 0.063 0.000 0.658 211 V HN 0.689 nan 8.190 nan 0.000 0.455 212 E N 1.046 121.374 120.200 0.213 0.000 2.268 212 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 212 E C 2.122 178.808 176.600 0.143 0.000 0.995 212 E CA 0.961 57.527 56.400 0.277 0.000 0.836 212 E CB -0.489 29.431 29.700 0.367 0.000 0.763 212 E HN 0.563 nan 8.360 nan 0.000 0.491 213 R N 1.245 121.801 120.500 0.093 0.000 2.057 213 R HA 0.087 4.427 4.340 -0.000 0.000 0.229 213 R C 2.520 178.846 176.300 0.043 0.000 1.136 213 R CA 1.427 57.562 56.100 0.059 0.000 0.952 213 R CB -1.244 29.083 30.300 0.044 0.000 0.848 213 R HN 0.324 nan 8.270 nan 0.000 0.430 214 A N 1.475 124.315 122.820 0.034 0.000 1.978 214 A HA -0.097 4.222 4.320 -0.000 0.000 0.220 214 A C 2.182 179.774 177.584 0.013 0.000 1.170 214 A CA 1.280 53.328 52.037 0.018 0.000 0.636 214 A CB -0.484 18.521 19.000 0.009 0.000 0.810 214 A HN 0.230 nan 8.150 nan 0.000 0.448 215 L N -1.608 119.626 121.223 0.017 0.000 2.585 215 L HA 0.258 4.598 4.340 -0.000 0.000 0.226 215 L C 1.494 178.384 176.870 0.033 0.000 1.113 215 L CA 0.343 55.188 54.840 0.009 0.000 0.876 215 L CB -0.421 41.623 42.059 -0.024 0.000 1.072 215 L HN 0.510 nan 8.230 nan 0.000 0.468 216 G N 1.604 110.434 108.800 0.050 0.000 2.273 216 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.280 216 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.280 216 G C -0.087 174.862 174.900 0.081 0.000 1.047 216 G CA 0.216 45.350 45.100 0.057 0.000 0.869 216 G HN 0.257 nan 8.290 nan 0.000 0.502 217 L N -1.252 120.046 121.223 0.125 0.000 2.313 217 L HA 0.647 4.986 4.340 -0.000 0.000 0.268 217 L C 0.539 177.517 176.870 0.179 0.000 1.010 217 L CA -1.055 53.893 54.840 0.181 0.000 0.814 217 L CB 1.773 44.000 42.059 0.280 0.000 1.304 217 L HN 0.263 nan 8.230 nan 0.000 0.441 218 Q N 1.834 121.715 119.800 0.135 0.000 2.241 218 Q HA 0.397 4.737 4.340 -0.000 0.000 0.254 218 Q C -0.966 174.959 176.000 -0.124 0.000 0.917 218 Q CA -0.627 55.189 55.803 0.021 0.000 0.919 218 Q CB 1.750 30.487 28.738 -0.002 0.000 1.237 218 Q HN 0.470 nan 8.270 nan 0.000 0.434 219 R N 2.663 122.993 120.500 -0.283 0.000 2.637 219 R HA 0.573 4.913 4.340 -0.000 0.000 0.291 219 R C -1.130 174.948 176.300 -0.370 0.000 0.963 219 R CA -0.581 55.109 56.100 -0.683 0.000 0.901 219 R CB 1.512 31.375 30.300 -0.728 0.000 1.160 219 R HN 0.534 nan 8.270 nan 0.000 0.457 220 V N 0.543 120.259 119.914 -0.328 0.000 2.815 220 V HA 0.417 4.537 4.120 -0.000 0.000 0.314 220 V C 0.579 176.650 176.094 -0.039 0.000 1.064 220 V CA -0.614 61.597 62.300 -0.147 0.000 0.952 220 V CB 1.776 33.534 31.823 -0.108 0.000 1.020 220 V HN 0.883 nan 8.190 nan 0.000 0.439 221 S N 1.676 117.368 115.700 -0.013 0.000 2.470 221 S HA 0.095 4.564 4.470 -0.000 0.000 0.225 221 S C 0.854 175.530 174.600 0.127 0.000 1.006 221 S CA 0.917 59.148 58.200 0.052 0.000 0.934 221 S CB -0.332 62.870 63.200 0.003 0.000 0.778 221 S HN 1.358 nan 8.310 nan 0.000 0.517 222 T N -1.588 112.947 114.554 -0.031 0.000 2.883 222 T HA 0.507 4.857 4.350 -0.000 0.000 0.296 222 T C 0.540 174.802 174.700 -0.731 0.000 1.117 222 T CA -0.658 61.266 62.100 -0.292 0.000 1.006 222 T CB 1.022 69.796 68.868 -0.158 0.000 1.191 222 T HN -0.023 nan 8.240 nan 0.000 0.508 223 L N 0.997 121.573 121.223 -1.079 0.000 2.046 223 L HA 0.040 4.379 4.340 -0.000 0.000 0.208 223 L C 2.754 179.437 176.870 -0.312 0.000 1.077 223 L CA 2.121 56.465 54.840 -0.827 0.000 0.747 223 L CB -1.076 40.672 42.059 -0.520 0.000 0.896 223 L HN 0.972 nan 8.230 nan 0.000 0.432 224 Q N -0.838 118.839 119.800 -0.206 0.000 2.096 224 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 224 Q C 1.716 177.718 176.000 0.003 0.000 0.982 224 Q CA 2.098 57.846 55.803 -0.090 0.000 0.850 224 Q CB -0.121 28.567 28.738 -0.083 0.000 0.901 224 Q HN 0.585 nan 8.270 nan 0.000 0.422 225 D N 0.585 120.982 120.400 -0.006 0.000 2.117 225 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 225 D C 1.999 178.432 176.300 0.223 0.000 0.987 225 D CA 0.966 55.055 54.000 0.148 0.000 0.829 225 D CB -0.191 40.626 40.800 0.028 0.000 0.961 225 D HN 0.309 nan 8.370 nan 0.000 0.460 226 L N 0.603 121.856 121.223 0.050 0.000 2.017 226 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 226 L C 2.383 179.321 176.870 0.114 0.000 1.073 226 L CA 1.074 55.959 54.840 0.075 0.000 0.745 226 L CB -0.177 41.908 42.059 0.043 0.000 0.894 226 L HN -0.025 nan 8.230 nan 0.000 0.432 227 L N -1.460 119.807 121.223 0.074 0.000 2.083 227 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 227 L C 2.471 179.398 176.870 0.094 0.000 1.083 227 L CA 1.161 56.037 54.840 0.061 0.000 0.752 227 L CB -0.714 41.352 42.059 0.013 0.000 0.899 227 L HN 0.284 nan 8.230 nan 0.000 0.433 228 F N 0.652 120.596 119.950 -0.010 0.000 2.171 228 F HA -0.204 4.323 4.527 0.001 0.000 0.300 228 F C 2.171 177.873 175.800 -0.163 0.000 1.090 228 F CA 1.723 59.666 58.000 -0.094 0.000 1.293 228 F CB -0.197 38.729 39.000 -0.123 0.000 1.013 228 F HN 0.141 nan 8.300 nan 0.000 0.486 229 H N -1.554 117.460 119.070 -0.093 0.000 2.551 229 H HA 0.339 4.895 4.556 -0.000 0.000 0.271 229 H C 0.350 175.628 175.328 -0.083 0.000 0.984 229 H CA 0.224 56.175 56.048 -0.162 0.000 1.164 229 H CB 0.012 29.759 29.762 -0.026 0.000 1.437 229 H HN -0.053 nan 8.280 nan 0.000 0.550 230 S N 0.560 116.294 115.700 0.056 0.000 2.508 230 S HA 0.090 4.560 4.470 -0.000 0.000 0.284 230 S C 0.395 175.023 174.600 0.046 0.000 1.192 230 S CA -0.719 57.524 58.200 0.072 0.000 1.070 230 S CB 1.487 64.740 63.200 0.088 0.000 1.004 230 S HN 0.311 nan 8.310 nan 0.000 0.493 231 D N 0.470 120.938 120.400 0.112 0.000 2.301 231 D HA 0.069 4.709 4.640 -0.000 0.000 0.206 231 D C 0.270 176.682 176.300 0.187 0.000 0.979 231 D CA 0.609 54.683 54.000 0.123 0.000 0.874 231 D CB 0.412 41.347 40.800 0.225 0.000 0.968 231 D HN 0.407 nan 8.370 nan 0.000 0.510 232 C N 1.412 120.863 119.300 0.252 0.000 2.446 232 C HA 0.505 4.965 4.460 -0.000 0.000 0.329 232 C C -0.769 174.304 174.990 0.137 0.000 1.166 232 C CA -0.519 58.665 59.018 0.276 0.000 1.341 232 C CB 0.504 28.511 27.740 0.445 0.000 1.970 232 C HN -0.130 nan 8.230 nan 0.000 0.452 233 V N 6.033 126.009 119.914 0.103 0.000 2.398 233 V HA 0.627 4.747 4.120 -0.000 0.000 0.286 233 V C 0.238 176.347 176.094 0.025 0.000 1.026 233 V CA -0.043 62.292 62.300 0.059 0.000 0.868 233 V CB 2.064 33.913 31.823 0.043 0.000 0.982 233 V HN 0.956 nan 8.190 nan 0.000 0.443 234 T N 5.960 120.521 114.554 0.012 0.000 2.824 234 T HA 0.641 4.991 4.350 -0.000 0.000 0.282 234 T C -0.486 174.110 174.700 -0.172 0.000 0.993 234 T CA -0.468 61.589 62.100 -0.072 0.000 0.967 234 T CB 1.366 70.256 68.868 0.037 0.000 0.960 234 T HN 0.333 nan 8.240 nan 0.000 0.441 235 L N 3.739 124.749 121.223 -0.354 0.000 2.275 235 L HA 0.462 4.802 4.340 -0.000 0.000 0.288 235 L C 0.499 176.989 176.870 -0.633 0.000 1.046 235 L CA -0.605 54.047 54.840 -0.313 0.000 0.805 235 L CB 0.539 42.486 42.059 -0.188 0.000 1.193 235 L HN 0.763 nan 8.230 nan 0.000 0.426 236 H N 1.615 120.689 119.070 0.006 0.000 3.038 236 H HA 0.147 4.703 4.556 -0.000 0.000 0.238 236 H C -0.422 174.901 175.328 -0.008 0.000 1.246 236 H CA -0.478 55.562 56.048 -0.012 0.000 0.966 236 H CB 0.748 30.499 29.762 -0.019 0.000 2.394 236 H HN 0.676 nan 8.280 nan 0.000 0.633 237 C N -0.442 118.893 119.300 0.059 0.000 2.399 237 C HA 0.925 5.385 4.460 -0.000 0.000 0.348 237 C C 1.374 176.359 174.990 -0.007 0.000 1.183 237 C CA -0.890 58.155 59.018 0.044 0.000 2.023 237 C CB 0.932 28.718 27.740 0.077 0.000 2.361 237 C HN 0.465 nan 8.230 nan 0.000 0.521 238 G N 0.629 109.402 108.800 -0.045 0.000 2.503 238 G HA2 0.468 4.428 3.960 -0.000 0.000 0.257 238 G HA3 0.468 4.428 3.960 -0.000 0.000 0.257 238 G C -0.803 174.051 174.900 -0.078 0.000 1.214 238 G CA -0.450 44.583 45.100 -0.112 0.000 0.839 238 G HN 1.003 nan 8.290 nan 0.000 0.559 239 L N 2.404 123.574 121.223 -0.089 0.000 2.278 239 L HA 0.333 4.673 4.340 -0.000 0.000 0.287 239 L C 0.489 177.331 176.870 -0.047 0.000 1.072 239 L CA -0.719 54.104 54.840 -0.028 0.000 0.819 239 L CB -0.181 41.878 42.059 -0.000 0.000 1.176 239 L HN 0.753 nan 8.230 nan 0.000 0.435 240 N N 2.796 121.492 118.700 -0.007 0.000 3.002 240 N HA 0.221 4.960 4.740 -0.000 0.000 0.331 240 N C 0.072 175.562 175.510 -0.033 0.000 1.384 240 N CA -0.415 52.618 53.050 -0.029 0.000 0.780 240 N CB 0.588 39.056 38.487 -0.032 0.000 1.492 240 N HN 0.633 nan 8.380 nan 0.000 0.608 241 E N -0.132 119.979 120.200 -0.148 0.000 2.333 241 E HA -0.194 4.155 4.350 -0.000 0.000 0.198 241 E C 0.348 176.786 176.600 -0.271 0.000 1.007 241 E CA 1.441 57.687 56.400 -0.257 0.000 0.845 241 E CB -0.548 28.915 29.700 -0.396 0.000 0.766 241 E HN 0.644 nan 8.360 nan 0.000 0.507 242 H N 0.389 119.520 119.070 0.102 0.000 2.622 242 H HA 0.125 4.681 4.556 -0.000 0.000 0.269 242 H C 0.470 175.888 175.328 0.150 0.000 0.977 242 H CA 0.524 56.649 56.048 0.129 0.000 1.179 242 H CB 0.336 30.195 29.762 0.162 0.000 1.458 242 H HN 0.289 nan 8.280 nan 0.000 0.531 243 N N -0.428 118.409 118.700 0.228 0.000 2.291 243 N HA -0.077 4.663 4.740 -0.000 0.000 0.244 243 N C -0.244 175.373 175.510 0.178 0.000 1.216 243 N CA -0.334 52.839 53.050 0.205 0.000 0.879 243 N CB -0.398 38.206 38.487 0.194 0.000 1.167 243 N HN 0.331 nan 8.380 nan 0.000 0.515 244 H N 1.585 120.712 119.070 0.094 0.000 2.964 244 H HA -0.002 4.554 4.556 -0.000 0.000 0.328 244 H C -0.236 175.204 175.328 0.186 0.000 1.030 244 H CA 0.946 57.048 56.048 0.090 0.000 1.445 244 H CB 0.300 30.058 29.762 -0.007 0.000 1.449 244 H HN 0.298 nan 8.280 nan 0.000 0.581 245 H N 2.768 121.563 119.070 -0.458 0.000 2.770 245 H HA -0.178 4.377 4.556 -0.000 0.000 0.309 245 H C 1.246 176.546 175.328 -0.048 0.000 1.206 245 H CA 0.731 56.624 56.048 -0.258 0.000 1.147 245 H CB -1.499 28.152 29.762 -0.186 0.000 1.422 245 H HN 0.576 nan 8.280 nan 0.000 0.420 246 L N -0.370 120.900 121.223 0.078 0.000 2.079 246 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 246 L C 0.875 177.783 176.870 0.062 0.000 1.081 246 L CA 1.677 56.575 54.840 0.097 0.000 0.752 246 L CB 0.078 42.199 42.059 0.102 0.000 0.896 246 L HN 0.311 nan 8.230 nan 0.000 0.433 247 I N 1.202 121.773 120.570 0.002 0.000 2.307 247 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 247 I C -0.270 175.809 176.117 -0.064 0.000 1.021 247 I CA -0.228 61.056 61.300 -0.027 0.000 1.224 247 I CB -0.189 37.777 38.000 -0.057 0.000 1.376 247 I HN 0.368 nan 8.210 nan 0.000 0.470 248 N N 3.845 122.543 118.700 -0.004 0.000 3.439 248 N HA 0.316 5.056 4.740 -0.000 0.000 0.343 248 N C 0.366 175.896 175.510 0.033 0.000 1.597 248 N CA -0.680 52.372 53.050 0.003 0.000 0.733 248 N CB 0.661 39.206 38.487 0.096 0.000 1.973 248 N HN 0.184 nan 8.380 nan 0.000 0.646 249 D N -0.992 119.449 120.400 0.068 0.000 2.144 249 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 249 D C 1.109 177.471 176.300 0.103 0.000 0.984 249 D CA 1.093 55.135 54.000 0.070 0.000 0.834 249 D CB -0.110 40.739 40.800 0.081 0.000 0.955 249 D HN 0.357 nan 8.370 nan 0.000 0.465 250 F N 1.587 121.542 119.950 0.007 0.000 2.128 250 F HA -0.135 4.392 4.527 -0.000 0.000 0.295 250 F C 2.456 178.256 175.800 -0.001 0.000 1.100 250 F CA 1.242 59.246 58.000 0.005 0.000 1.260 250 F CB -0.550 38.457 39.000 0.012 0.000 1.009 250 F HN -0.189 nan 8.300 nan 0.000 0.476 251 T N 0.150 114.715 114.554 0.018 0.000 2.746 251 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 251 T C 2.191 176.823 174.700 -0.114 0.000 1.039 251 T CA 1.616 63.668 62.100 -0.080 0.000 1.142 251 T CB -0.615 68.273 68.868 0.033 0.000 0.866 251 T HN 0.104 nan 8.240 nan 0.000 0.444 252 V N 1.570 121.443 119.914 -0.068 0.000 2.469 252 V HA -0.189 3.931 4.120 -0.000 0.000 0.251 252 V C 2.279 178.320 176.094 -0.089 0.000 1.064 252 V CA 1.569 63.830 62.300 -0.065 0.000 1.066 252 V CB -0.515 31.281 31.823 -0.045 0.000 0.667 252 V HN 0.512 nan 8.190 nan 0.000 0.461 253 K N -0.423 119.899 120.400 -0.130 0.000 2.365 253 K HA -0.116 4.204 4.320 -0.000 0.000 0.199 253 K C 1.974 178.482 176.600 -0.153 0.000 1.045 253 K CA 0.819 57.023 56.287 -0.138 0.000 0.962 253 K CB -0.094 32.307 32.500 -0.164 0.000 0.759 253 K HN 0.568 nan 8.250 nan 0.000 0.469 254 Q N -0.094 119.595 119.800 -0.185 0.000 2.425 254 Q HA 0.121 4.461 4.340 -0.000 0.000 0.204 254 Q C 0.337 176.323 176.000 -0.024 0.000 0.933 254 Q CA 0.131 55.858 55.803 -0.127 0.000 0.939 254 Q CB 0.253 28.882 28.738 -0.182 0.000 1.044 254 Q HN 0.288 nan 8.270 nan 0.000 0.513 255 M N 0.672 120.244 119.600 -0.046 0.000 2.255 255 M HA 0.190 4.670 4.480 -0.000 0.000 0.336 255 M C 0.213 176.482 176.300 -0.051 0.000 1.135 255 M CA -0.097 55.181 55.300 -0.036 0.000 1.145 255 M CB 0.807 33.381 32.600 -0.044 0.000 1.473 255 M HN -0.025 nan 8.290 nan 0.000 0.462 256 R N 1.036 121.488 120.500 -0.081 0.000 2.694 256 R HA 0.059 4.399 4.340 -0.000 0.000 0.268 256 R C -0.009 176.226 176.300 -0.108 0.000 1.061 256 R CA -0.320 55.709 56.100 -0.119 0.000 1.133 256 R CB 0.383 30.588 30.300 -0.157 0.000 1.020 256 R HN 0.507 nan 8.270 nan 0.000 0.475 257 Q N 0.725 120.461 119.800 -0.107 0.000 2.297 257 Q HA 0.073 4.413 4.340 -0.000 0.000 0.267 257 Q C 0.649 176.564 176.000 -0.141 0.000 1.006 257 Q CA 1.016 56.757 55.803 -0.105 0.000 0.896 257 Q CB 1.299 29.986 28.738 -0.085 0.000 1.186 257 Q HN 0.949 nan 8.270 nan 0.000 0.392 258 G N 2.392 111.093 108.800 -0.165 0.000 2.137 258 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.237 258 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.237 258 G C 0.211 174.878 174.900 -0.387 0.000 1.002 258 G CA 0.119 45.069 45.100 -0.251 0.000 0.702 258 G HN 0.832 nan 8.290 nan 0.000 0.515 259 A N -0.645 122.007 122.820 -0.280 0.000 2.304 259 A HA 0.807 5.127 4.320 -0.000 0.000 0.271 259 A C -0.003 177.415 177.584 -0.277 0.000 1.091 259 A CA -0.219 51.658 52.037 -0.266 0.000 0.812 259 A CB 0.574 19.507 19.000 -0.111 0.000 1.056 259 A HN 0.603 nan 8.150 nan 0.000 0.489 260 F N -0.092 119.831 119.950 -0.044 0.000 2.425 260 F HA 0.544 5.071 4.527 -0.000 0.000 0.331 260 F C 0.025 175.808 175.800 -0.028 0.000 1.085 260 F CA -0.706 57.263 58.000 -0.051 0.000 1.028 260 F CB 1.810 40.753 39.000 -0.095 0.000 1.177 260 F HN 0.451 nan 8.300 nan 0.000 0.487 261 L N 3.561 124.896 121.223 0.186 0.000 2.385 261 L HA 0.766 5.106 4.340 -0.000 0.000 0.273 261 L C -1.449 175.429 176.870 0.013 0.000 0.990 261 L CA -0.599 54.279 54.840 0.065 0.000 0.821 261 L CB 1.764 43.834 42.059 0.017 0.000 1.279 261 L HN 0.350 nan 8.230 nan 0.000 0.412 262 V N 4.308 124.208 119.914 -0.023 0.000 2.588 262 V HA 0.610 4.730 4.120 -0.000 0.000 0.304 262 V C -0.931 175.093 176.094 -0.117 0.000 1.042 262 V CA -0.609 61.655 62.300 -0.060 0.000 0.877 262 V CB 1.920 33.726 31.823 -0.027 0.000 0.996 262 V HN 0.812 nan 8.190 nan 0.000 0.425 263 N N 2.078 120.696 118.700 -0.137 0.000 2.549 263 N HA 0.350 5.090 4.740 -0.000 0.000 0.281 263 N C 0.092 175.494 175.510 -0.180 0.000 1.084 263 N CA 0.016 52.953 53.050 -0.188 0.000 0.862 263 N CB 1.917 40.288 38.487 -0.193 0.000 1.333 263 N HN 0.743 nan 8.380 nan 0.000 0.523 264 T N -0.132 114.310 114.554 -0.187 0.000 3.182 264 T HA 0.504 4.854 4.350 -0.000 0.000 0.277 264 T C 0.927 175.537 174.700 -0.150 0.000 1.013 264 T CA 0.228 62.242 62.100 -0.143 0.000 0.900 264 T CB 0.468 69.300 68.868 -0.059 0.000 1.098 264 T HN 0.287 nan 8.240 nan 0.000 0.543 265 A N 2.072 124.789 122.820 -0.172 0.000 2.250 265 A HA 0.691 5.011 4.320 -0.000 0.000 0.222 265 A C 0.743 178.261 177.584 -0.111 0.000 1.768 265 A CA -0.006 51.960 52.037 -0.118 0.000 0.660 265 A CB 0.412 19.343 19.000 -0.115 0.000 1.318 265 A HN 0.301 nan 8.150 nan 0.000 0.527 266 R N -0.887 119.558 120.500 -0.091 0.000 2.604 266 R HA 0.450 4.789 4.340 -0.000 0.000 0.281 266 R C -0.256 176.022 176.300 -0.038 0.000 1.020 266 R CA -0.020 56.056 56.100 -0.040 0.000 0.899 266 R CB 1.226 31.522 30.300 -0.006 0.000 1.205 266 R HN 0.574 nan 8.270 nan 0.000 0.450 267 G N -0.533 108.266 108.800 -0.000 0.000 2.594 267 G HA2 0.383 4.343 3.960 -0.000 0.000 0.243 267 G HA3 0.383 4.343 3.960 -0.000 0.000 0.243 267 G C 0.851 175.782 174.900 0.052 0.000 1.229 267 G CA 0.648 45.751 45.100 0.006 0.000 0.843 267 G HN 0.747 nan 8.290 nan 0.000 0.578 268 G N -0.172 108.655 108.800 0.045 0.000 2.213 268 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.236 268 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.236 268 G C 1.171 176.046 174.900 -0.041 0.000 0.991 268 G CA 0.487 45.631 45.100 0.073 0.000 0.629 268 G HN 0.664 nan 8.290 nan 0.000 0.517 269 L N 0.312 121.513 121.223 -0.036 0.000 2.477 269 L HA 0.341 4.681 4.340 -0.000 0.000 0.220 269 L C 0.565 177.381 176.870 -0.090 0.000 1.106 269 L CA 0.462 55.278 54.840 -0.039 0.000 0.851 269 L CB 0.521 42.564 42.059 -0.027 0.000 0.994 269 L HN 0.147 nan 8.230 nan 0.000 0.462 270 V N -0.420 119.407 119.914 -0.144 0.000 2.487 270 V HA 0.195 4.315 4.120 -0.000 0.000 0.298 270 V C -0.651 175.194 176.094 -0.416 0.000 1.028 270 V CA -0.908 61.258 62.300 -0.224 0.000 0.860 270 V CB 2.019 33.750 31.823 -0.154 0.000 0.991 270 V HN -0.053 nan 8.190 nan 0.000 0.427 271 D N 3.922 123.963 120.400 -0.597 0.000 2.374 271 D HA 0.105 4.745 4.640 -0.000 0.000 0.240 271 D C 1.300 177.448 176.300 -0.253 0.000 1.229 271 D CA -0.061 53.520 54.000 -0.699 0.000 0.895 271 D CB 1.019 41.473 40.800 -0.578 0.000 1.046 271 D HN 0.546 nan 8.370 nan 0.000 0.498 272 E N 3.355 123.472 120.200 -0.139 0.000 2.130 272 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 272 E C 1.384 177.972 176.600 -0.021 0.000 0.998 272 E CA 1.111 57.488 56.400 -0.038 0.000 0.806 272 E CB 0.122 29.844 29.700 0.037 0.000 0.738 272 E HN 0.621 nan 8.360 nan 0.000 0.459 273 K N 0.518 120.909 120.400 -0.016 0.000 2.057 273 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 273 K C 2.247 178.842 176.600 -0.009 0.000 1.050 273 K CA 1.144 57.433 56.287 0.004 0.000 0.935 273 K CB -0.144 32.371 32.500 0.025 0.000 0.715 273 K HN 0.059 nan 8.250 nan 0.000 0.439 274 A N 1.723 124.524 122.820 -0.032 0.000 1.930 274 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 274 A C 2.098 179.663 177.584 -0.031 0.000 1.175 274 A CA 0.941 52.961 52.037 -0.028 0.000 0.627 274 A CB -0.534 18.442 19.000 -0.041 0.000 0.815 274 A HN 0.222 nan 8.150 nan 0.000 0.443 275 L N -0.700 120.497 121.223 -0.044 0.000 2.027 275 L HA -0.172 4.167 4.340 -0.000 0.000 0.206 275 L C 2.961 179.822 176.870 -0.015 0.000 1.074 275 L CA 1.511 56.330 54.840 -0.035 0.000 0.745 275 L CB -0.609 41.422 42.059 -0.046 0.000 0.898 275 L HN 0.443 nan 8.230 nan 0.000 0.433 276 A N -0.316 122.500 122.820 -0.007 0.000 1.873 276 A HA -0.314 4.005 4.320 -0.000 0.000 0.218 276 A C 2.042 179.627 177.584 0.002 0.000 1.193 276 A CA 2.065 54.105 52.037 0.006 0.000 0.629 276 A CB -0.694 18.314 19.000 0.014 0.000 0.826 276 A HN 0.618 nan 8.150 nan 0.000 0.447 277 Q N -0.699 119.101 119.800 -0.001 0.000 2.030 277 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 277 Q C 2.484 178.479 176.000 -0.010 0.000 0.986 277 Q CA 1.582 57.383 55.803 -0.003 0.000 0.843 277 Q CB -0.498 28.239 28.738 -0.001 0.000 0.904 277 Q HN 0.683 nan 8.270 nan 0.000 0.420 278 A N 1.105 123.916 122.820 -0.014 0.000 1.892 278 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 278 A C 2.139 179.710 177.584 -0.021 0.000 1.188 278 A CA 1.485 53.508 52.037 -0.022 0.000 0.631 278 A CB -0.845 18.139 19.000 -0.027 0.000 0.822 278 A HN 0.305 nan 8.150 nan 0.000 0.447 279 L N -1.010 120.206 121.223 -0.011 0.000 2.056 279 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 279 L C 2.597 179.459 176.870 -0.014 0.000 1.078 279 L CA 1.768 56.604 54.840 -0.006 0.000 0.749 279 L CB -0.376 41.690 42.059 0.012 0.000 0.901 279 L HN 0.357 nan 8.230 nan 0.000 0.433 280 K N -0.027 120.367 120.400 -0.010 0.000 2.097 280 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 280 K C 1.845 178.433 176.600 -0.020 0.000 1.050 280 K CA 1.247 57.526 56.287 -0.012 0.000 0.938 280 K CB -0.053 32.444 32.500 -0.005 0.000 0.718 280 K HN 0.344 nan 8.250 nan 0.000 0.442 281 E N -0.545 119.643 120.200 -0.021 0.000 2.427 281 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 281 E C 0.870 177.449 176.600 -0.035 0.000 1.028 281 E CA 0.390 56.775 56.400 -0.025 0.000 0.864 281 E CB 0.298 29.985 29.700 -0.023 0.000 0.813 281 E HN 0.508 nan 8.360 nan 0.000 0.514 282 G N 1.647 110.423 108.800 -0.041 0.000 2.179 282 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 282 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 282 G C 0.921 175.782 174.900 -0.066 0.000 0.977 282 G CA 0.516 45.583 45.100 -0.055 0.000 0.641 282 G HN 0.240 nan 8.290 nan 0.000 0.533 283 R N -0.557 119.909 120.500 -0.056 0.000 2.148 283 R HA 0.207 4.547 4.340 -0.000 0.000 0.227 283 R C 0.976 177.229 176.300 -0.079 0.000 1.103 283 R CA 1.001 57.062 56.100 -0.064 0.000 0.983 283 R CB 0.107 30.377 30.300 -0.050 0.000 0.874 283 R HN 0.495 nan 8.270 nan 0.000 0.451 284 I N 0.421 120.951 120.570 -0.068 0.000 2.410 284 I HA 0.154 4.324 4.170 -0.000 0.000 0.286 284 I C 1.154 177.232 176.117 -0.066 0.000 1.009 284 I CA -0.482 60.777 61.300 -0.068 0.000 1.111 284 I CB 1.983 39.968 38.000 -0.026 0.000 1.262 284 I HN -0.021 nan 8.210 nan 0.000 0.443 285 R N 4.252 124.666 120.500 -0.144 0.000 2.120 285 R HA 0.053 4.393 4.340 -0.000 0.000 0.234 285 R C 0.582 176.941 176.300 0.098 0.000 1.123 285 R CA 1.005 57.026 56.100 -0.130 0.000 0.975 285 R CB 0.288 30.334 30.300 -0.424 0.000 0.866 285 R HN 0.850 nan 8.270 nan 0.000 0.446 286 G N -1.817 107.148 108.800 0.275 0.000 2.579 286 G HA2 0.576 4.536 3.960 -0.000 0.000 0.292 286 G HA3 0.576 4.536 3.960 -0.000 0.000 0.292 286 G C -2.049 173.054 174.900 0.337 0.000 1.484 286 G CA -0.194 45.156 45.100 0.417 0.000 0.813 286 G HN 0.286 nan 8.290 nan 0.000 0.515 287 A N -0.688 122.260 122.820 0.212 0.000 2.515 287 A HA 1.017 5.336 4.320 -0.000 0.000 0.298 287 A C -0.396 177.165 177.584 -0.039 0.000 1.059 287 A CA -0.033 52.045 52.037 0.069 0.000 0.698 287 A CB 1.807 20.821 19.000 0.023 0.000 1.289 287 A HN 2.408 nan 8.150 nan 0.000 0.404 288 A N 1.933 124.663 122.820 -0.150 0.000 2.332 288 A HA 0.695 5.015 4.320 -0.000 0.000 0.300 288 A C -1.073 176.323 177.584 -0.313 0.000 1.153 288 A CA -0.283 51.546 52.037 -0.347 0.000 0.764 288 A CB 0.290 19.005 19.000 -0.475 0.000 1.174 288 A HN 0.836 nan 8.150 nan 0.000 0.467 289 L N 2.228 123.244 121.223 -0.345 0.000 2.349 289 L HA 0.419 4.759 4.340 -0.000 0.000 0.278 289 L C 0.254 176.925 176.870 -0.331 0.000 0.996 289 L CA -0.517 54.098 54.840 -0.375 0.000 0.825 289 L CB 2.012 43.738 42.059 -0.556 0.000 1.243 289 L HN 0.829 nan 8.230 nan 0.000 0.412 290 D N 1.563 121.840 120.400 -0.206 0.000 2.367 290 D HA 0.078 4.717 4.640 -0.000 0.000 0.207 290 D C 0.067 176.234 176.300 -0.222 0.000 1.034 290 D CA 0.318 54.272 54.000 -0.077 0.000 0.861 290 D CB 0.813 41.609 40.800 -0.007 0.000 0.943 290 D HN 0.263 nan 8.370 nan 0.000 0.515 291 V N -1.984 117.663 119.914 -0.445 0.000 2.914 291 V HA 0.655 4.775 4.120 -0.000 0.000 0.314 291 V C -0.790 174.931 176.094 -0.622 0.000 1.084 291 V CA -0.834 61.264 62.300 -0.337 0.000 0.963 291 V CB 1.969 33.636 31.823 -0.260 0.000 1.025 291 V HN 0.059 nan 8.190 nan 0.000 0.432 292 H N 0.673 119.766 119.070 0.039 0.000 2.985 292 H HA 0.443 4.999 4.556 -0.000 0.000 0.360 292 H C 0.117 175.511 175.328 0.112 0.000 1.221 292 H CA -0.412 55.662 56.048 0.044 0.000 1.121 292 H CB 2.576 32.395 29.762 0.095 0.000 1.854 292 H HN 0.772 nan 8.280 nan 0.000 0.551 293 E N 0.710 121.047 120.200 0.228 0.000 2.118 293 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 293 E C 0.230 176.955 176.600 0.210 0.000 0.992 293 E CA 1.057 57.578 56.400 0.201 0.000 0.804 293 E CB 0.262 30.078 29.700 0.193 0.000 0.741 293 E HN 0.162 nan 8.360 nan 0.000 0.458 294 S N 0.152 115.990 115.700 0.231 0.000 2.596 294 S HA 0.240 4.710 4.470 -0.000 0.000 0.318 294 S C -1.133 173.598 174.600 0.218 0.000 1.097 294 S CA -0.601 57.710 58.200 0.185 0.000 1.080 294 S CB 0.916 64.194 63.200 0.130 0.000 0.991 294 S HN 0.021 nan 8.310 nan 0.000 0.471 295 E N 3.601 123.920 120.200 0.198 0.000 2.256 295 E HA 0.494 4.844 4.350 -0.000 0.000 0.267 295 E C -2.159 174.517 176.600 0.127 0.000 0.892 295 E CA -2.008 54.520 56.400 0.213 0.000 0.775 295 E CB 1.107 30.978 29.700 0.286 0.000 1.207 295 E HN 0.554 nan 8.360 nan 0.000 0.420 296 P HA 0.025 nan 4.420 nan 0.000 0.269 296 P C -0.881 176.492 177.300 0.121 0.000 1.209 296 P CA -0.111 63.072 63.100 0.138 0.000 0.776 296 P CB 0.451 32.205 31.700 0.089 0.000 0.876 297 F N 1.278 121.216 119.950 -0.020 0.000 2.382 297 F HA 0.419 4.945 4.527 -0.000 0.000 0.331 297 F C 0.306 176.059 175.800 -0.078 0.000 1.121 297 F CA 0.102 57.990 58.000 -0.188 0.000 1.183 297 F CB 1.297 39.939 39.000 -0.597 0.000 1.207 297 F HN 0.377 nan 8.300 nan 0.000 0.555 298 S N 4.377 119.259 115.700 -1.364 0.000 2.572 298 S HA 0.368 4.838 4.470 -0.000 0.000 0.274 298 S C -0.046 173.943 174.600 -1.017 0.000 1.150 298 S CA -0.619 57.105 58.200 -0.794 0.000 0.944 298 S CB 0.414 63.397 63.200 -0.363 0.000 1.071 298 S HN 0.543 nan 8.310 nan 0.000 0.479 299 F N 2.905 122.535 119.950 -0.534 0.000 2.771 299 F HA 0.082 4.609 4.527 -0.000 0.000 0.299 299 F C 2.325 178.036 175.800 -0.149 0.000 1.177 299 F CA 0.924 58.795 58.000 -0.215 0.000 1.450 299 F CB 0.197 39.208 39.000 0.019 0.000 1.114 299 F HN 0.678 nan 8.300 nan 0.000 0.587 300 S N -2.064 113.608 115.700 -0.047 0.000 2.559 300 S HA 0.266 4.736 4.470 -0.000 0.000 0.226 300 S C 0.311 174.864 174.600 -0.079 0.000 1.000 300 S CA -0.443 57.738 58.200 -0.031 0.000 0.948 300 S CB -0.013 63.180 63.200 -0.012 0.000 0.870 300 S HN 0.305 nan 8.310 nan 0.000 0.497 301 Q N 0.424 120.124 119.800 -0.166 0.000 2.397 301 Q HA 0.669 5.009 4.340 -0.000 0.000 0.275 301 Q C -0.082 175.827 176.000 -0.152 0.000 1.090 301 Q CA -0.491 55.228 55.803 -0.140 0.000 0.809 301 Q CB 2.063 30.716 28.738 -0.143 0.000 1.362 301 Q HN 0.452 nan 8.270 nan 0.000 0.431 302 G N 1.198 109.959 108.800 -0.065 0.000 2.710 302 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.668 302 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.668 302 G C -2.378 172.528 174.900 0.010 0.000 1.320 302 G CA -0.883 44.207 45.100 -0.017 0.000 0.860 302 G HN 0.494 nan 8.290 nan 0.000 0.538 303 P HA 0.045 nan 4.420 nan 0.000 0.218 303 P C 1.827 179.152 177.300 0.042 0.000 1.149 303 P CA 0.953 64.077 63.100 0.041 0.000 0.817 303 P CB 0.025 31.754 31.700 0.049 0.000 0.785 304 L N -1.269 119.993 121.223 0.065 0.000 2.645 304 L HA 0.070 4.409 4.340 -0.000 0.000 0.235 304 L C 2.136 179.028 176.870 0.037 0.000 1.150 304 L CA 0.068 54.947 54.840 0.065 0.000 0.911 304 L CB -0.583 41.547 42.059 0.119 0.000 1.077 304 L HN -0.074 nan 8.230 nan 0.000 0.438 305 K N 1.698 122.107 120.400 0.016 0.000 2.023 305 K HA -0.297 4.023 4.320 -0.000 0.000 0.227 305 K C 0.875 177.504 176.600 0.048 0.000 1.054 305 K CA 2.325 58.617 56.287 0.008 0.000 0.977 305 K CB -0.088 32.416 32.500 0.008 0.000 0.733 305 K HN 0.190 nan 8.250 nan 0.000 0.451 306 D N -1.199 119.231 120.400 0.050 0.000 2.957 306 D HA 0.349 4.988 4.640 -0.000 0.000 0.352 306 D C -1.547 174.789 176.300 0.059 0.000 1.352 306 D CA -0.018 54.022 54.000 0.067 0.000 0.831 306 D CB 0.468 41.298 40.800 0.049 0.000 1.147 306 D HN 0.427 nan 8.370 nan 0.000 0.467 307 A N 1.266 124.123 122.820 0.063 0.000 2.401 307 A HA 0.573 4.893 4.320 -0.000 0.000 0.259 307 A C -2.230 175.395 177.584 0.068 0.000 1.103 307 A CA -0.888 51.180 52.037 0.051 0.000 0.789 307 A CB 0.263 19.290 19.000 0.044 0.000 1.035 307 A HN 0.234 nan 8.150 nan 0.000 0.491 308 P HA 0.304 nan 4.420 nan 0.000 0.278 308 P C -0.532 176.780 177.300 0.021 0.000 1.266 308 P CA -0.673 62.433 63.100 0.010 0.000 0.807 308 P CB 0.133 31.811 31.700 -0.036 0.000 1.094 309 N N -1.340 117.324 118.700 -0.060 0.000 2.699 309 N HA -0.189 4.551 4.740 -0.000 0.000 0.256 309 N C -0.903 174.814 175.510 0.346 0.000 0.993 309 N CA 0.052 53.067 53.050 -0.059 0.000 0.759 309 N CB -1.272 37.133 38.487 -0.138 0.000 0.906 309 N HN 0.321 nan 8.380 nan 0.000 0.541 310 L N 1.423 122.902 121.223 0.426 0.000 2.349 310 L HA 0.567 4.907 4.340 -0.000 0.000 0.278 310 L C -0.548 176.549 176.870 0.379 0.000 0.996 310 L CA -0.810 54.228 54.840 0.331 0.000 0.825 310 L CB 1.182 43.350 42.059 0.181 0.000 1.243 310 L HN 0.136 nan 8.230 nan 0.000 0.412 311 I N 3.700 124.355 120.570 0.143 0.000 2.404 311 I HA 0.431 4.601 4.170 -0.000 0.000 0.293 311 I C -0.636 175.430 176.117 -0.085 0.000 0.992 311 I CA -0.399 60.883 61.300 -0.029 0.000 1.149 311 I CB 1.835 39.609 38.000 -0.378 0.000 1.315 311 I HN 0.557 nan 8.210 nan 0.000 0.446 312 C N 3.107 122.456 119.300 0.082 0.000 2.898 312 C HA 0.825 5.285 4.460 -0.000 0.000 0.304 312 C C -0.000 175.076 174.990 0.143 0.000 1.237 312 C CA -0.471 58.575 59.018 0.045 0.000 1.529 312 C CB 2.084 29.815 27.740 -0.014 0.000 2.021 312 C HN 0.836 nan 8.230 nan 0.000 0.474 313 T N -1.106 113.544 114.554 0.160 0.000 2.909 313 T HA 0.556 4.906 4.350 -0.000 0.000 0.299 313 T C -2.891 171.961 174.700 0.253 0.000 1.073 313 T CA -1.417 60.807 62.100 0.206 0.000 0.999 313 T CB 1.860 70.863 68.868 0.224 0.000 1.098 313 T HN 0.506 nan 8.240 nan 0.000 0.477 314 P HA 0.127 nan 4.420 nan 0.000 0.238 314 P C 0.062 177.584 177.300 0.371 0.000 1.714 314 P CA 0.259 63.538 63.100 0.298 0.000 0.908 314 P CB -1.306 30.531 31.700 0.228 0.000 1.893 315 H N 0.703 119.914 119.070 0.236 0.000 2.677 315 H HA -0.192 4.363 4.556 -0.000 0.000 0.321 315 H C 0.401 175.920 175.328 0.318 0.000 1.171 315 H CA 0.344 56.535 56.048 0.238 0.000 1.139 315 H CB -1.102 28.813 29.762 0.254 0.000 1.515 315 H HN 0.428 nan 8.280 nan 0.000 0.423 316 A N 0.543 123.512 122.820 0.250 0.000 2.469 316 A HA 0.618 4.938 4.320 -0.000 0.000 0.245 316 A C 2.134 179.636 177.584 -0.137 0.000 1.221 316 A CA 0.521 52.564 52.037 0.011 0.000 0.946 316 A CB -0.034 18.946 19.000 -0.033 0.000 1.049 316 A HN 0.682 nan 8.150 nan 0.000 0.529 317 A N 0.631 123.453 122.820 0.003 0.000 1.948 317 A HA -0.178 4.141 4.320 -0.000 0.000 0.220 317 A C 1.971 179.552 177.584 -0.004 0.000 1.177 317 A CA 1.635 53.647 52.037 -0.042 0.000 0.636 317 A CB -0.977 18.002 19.000 -0.035 0.000 0.815 317 A HN 1.064 nan 8.150 nan 0.000 0.449 318 W N -1.844 119.487 121.300 0.051 0.000 2.519 318 W HA 0.032 4.691 4.660 -0.000 0.000 0.266 318 W C 0.519 177.099 176.519 0.101 0.000 1.253 318 W CA 0.286 57.673 57.345 0.070 0.000 1.274 318 W CB -1.094 28.430 29.460 0.105 0.000 1.114 318 W HN 0.328 nan 8.180 nan 0.000 0.596 319 Y N 3.809 123.505 120.300 -1.006 0.000 2.359 319 Y HA 0.340 4.890 4.550 -0.000 0.000 0.330 319 Y C 0.251 175.890 175.900 -0.435 0.000 1.143 319 Y CA 0.178 57.665 58.100 -1.021 0.000 1.318 319 Y CB 0.786 38.384 38.460 -1.435 0.000 1.234 319 Y HN 0.014 nan 8.280 nan 0.000 0.522 320 S N 2.913 117.815 115.700 -1.330 0.000 2.543 320 S HA 0.191 4.661 4.470 -0.000 0.000 0.274 320 S C 0.194 174.159 174.600 -1.058 0.000 1.149 320 S CA -0.600 56.988 58.200 -1.020 0.000 0.866 320 S CB 1.417 64.360 63.200 -0.428 0.000 1.111 320 S HN 0.733 nan 8.310 nan 0.000 0.457 321 E N 1.828 121.607 120.200 -0.702 0.000 2.097 321 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 321 E C 1.692 178.200 176.600 -0.154 0.000 1.000 321 E CA 2.428 58.652 56.400 -0.293 0.000 0.804 321 E CB -0.316 29.319 29.700 -0.108 0.000 0.740 321 E HN 0.750 nan 8.360 nan 0.000 0.454 322 Q N -0.348 119.360 119.800 -0.152 0.000 2.119 322 Q HA -0.055 4.285 4.340 -0.000 0.000 0.201 322 Q C 2.283 178.261 176.000 -0.036 0.000 0.972 322 Q CA 1.359 57.120 55.803 -0.071 0.000 0.847 322 Q CB -0.218 28.479 28.738 -0.067 0.000 0.903 322 Q HN 0.413 nan 8.270 nan 0.000 0.433 323 A N 0.574 123.355 122.820 -0.066 0.000 1.898 323 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 323 A C 2.213 179.884 177.584 0.145 0.000 1.181 323 A CA 1.620 53.677 52.037 0.033 0.000 0.620 323 A CB -0.728 18.294 19.000 0.036 0.000 0.819 323 A HN 0.291 nan 8.150 nan 0.000 0.442 324 S N -0.292 115.504 115.700 0.161 0.000 2.353 324 S HA -0.146 4.324 4.470 -0.000 0.000 0.222 324 S C 1.915 176.653 174.600 0.231 0.000 1.035 324 S CA 1.599 60.010 58.200 0.353 0.000 1.025 324 S CB -0.504 62.945 63.200 0.415 0.000 0.902 324 S HN 0.483 nan 8.310 nan 0.000 0.440 325 I N 1.200 121.853 120.570 0.139 0.000 2.226 325 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 325 I C 2.704 178.870 176.117 0.082 0.000 1.100 325 I CA 1.590 62.951 61.300 0.101 0.000 1.374 325 I CB -0.440 37.598 38.000 0.063 0.000 1.057 325 I HN 0.477 nan 8.210 nan 0.000 0.413 326 E N 1.431 121.673 120.200 0.070 0.000 2.058 326 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 326 E C 2.380 179.016 176.600 0.060 0.000 0.997 326 E CA 2.041 58.473 56.400 0.054 0.000 0.801 326 E CB -0.097 29.629 29.700 0.044 0.000 0.746 326 E HN 0.539 nan 8.360 nan 0.000 0.450 327 M N -0.673 118.979 119.600 0.088 0.000 2.175 327 M HA -0.056 4.423 4.480 -0.000 0.000 0.264 327 M C 2.122 178.449 176.300 0.044 0.000 1.063 327 M CA 1.322 56.663 55.300 0.068 0.000 1.119 327 M CB -0.299 32.358 32.600 0.094 0.000 1.377 327 M HN -0.118 nan 8.290 nan 0.000 0.415 328 R N 1.044 121.590 120.500 0.077 0.000 2.075 328 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 328 R C 2.094 178.414 176.300 0.032 0.000 1.126 328 R CA 1.961 58.094 56.100 0.056 0.000 0.963 328 R CB -0.355 30.012 30.300 0.112 0.000 0.858 328 R HN 0.621 nan 8.270 nan 0.000 0.435 329 E N 0.241 120.465 120.200 0.039 0.000 2.107 329 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 329 E C 1.830 178.437 176.600 0.012 0.000 0.982 329 E CA 0.877 57.292 56.400 0.026 0.000 0.809 329 E CB 0.055 29.772 29.700 0.028 0.000 0.756 329 E HN 0.206 nan 8.360 nan 0.000 0.459 330 E N 1.445 121.651 120.200 0.011 0.000 2.072 330 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 330 E C 1.887 178.479 176.600 -0.013 0.000 0.985 330 E CA 1.397 57.797 56.400 0.000 0.000 0.801 330 E CB -0.219 29.483 29.700 0.004 0.000 0.750 330 E HN 0.208 nan 8.360 nan 0.000 0.452 331 A N 0.887 123.693 122.820 -0.023 0.000 1.902 331 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 331 A C 2.465 180.027 177.584 -0.037 0.000 1.181 331 A CA 2.174 54.183 52.037 -0.047 0.000 0.623 331 A CB -1.096 17.856 19.000 -0.081 0.000 0.818 331 A HN 0.395 nan 8.150 nan 0.000 0.443 332 A N -0.183 122.624 122.820 -0.021 0.000 1.877 332 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 332 A C 2.257 179.835 177.584 -0.010 0.000 1.186 332 A CA 1.612 53.643 52.037 -0.010 0.000 0.620 332 A CB -0.493 18.510 19.000 0.005 0.000 0.822 332 A HN 0.553 nan 8.150 nan 0.000 0.443 333 R N -0.945 119.550 120.500 -0.008 0.000 2.096 333 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 333 R C 2.250 178.541 176.300 -0.016 0.000 1.127 333 R CA 1.521 57.616 56.100 -0.009 0.000 0.968 333 R CB -0.251 30.046 30.300 -0.006 0.000 0.861 333 R HN 0.656 nan 8.270 nan 0.000 0.440 334 E N 0.967 121.153 120.200 -0.023 0.000 2.077 334 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 334 E C 1.789 178.369 176.600 -0.034 0.000 0.989 334 E CA 1.059 57.440 56.400 -0.031 0.000 0.800 334 E CB -0.027 29.649 29.700 -0.041 0.000 0.746 334 E HN 0.117 nan 8.360 nan 0.000 0.452 335 I N 0.737 121.287 120.570 -0.033 0.000 2.179 335 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 335 I C 2.562 178.666 176.117 -0.022 0.000 1.088 335 I CA 1.448 62.729 61.300 -0.032 0.000 1.357 335 I CB -0.974 37.010 38.000 -0.027 0.000 1.051 335 I HN 0.250 nan 8.210 nan 0.000 0.409 336 R N 0.989 121.480 120.500 -0.016 0.000 2.105 336 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 336 R C 2.426 178.718 176.300 -0.013 0.000 1.135 336 R CA 1.406 57.500 56.100 -0.010 0.000 0.967 336 R CB -0.073 30.224 30.300 -0.006 0.000 0.861 336 R HN 0.288 nan 8.270 nan 0.000 0.442 337 R N -0.344 120.146 120.500 -0.017 0.000 2.092 337 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 337 R C 2.286 178.574 176.300 -0.021 0.000 1.119 337 R CA 1.259 57.348 56.100 -0.018 0.000 0.970 337 R CB -0.236 30.052 30.300 -0.021 0.000 0.864 337 R HN 0.253 nan 8.270 nan 0.000 0.440 338 A N 0.763 123.567 122.820 -0.026 0.000 1.969 338 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 338 A C 2.025 179.595 177.584 -0.024 0.000 1.169 338 A CA 1.060 53.079 52.037 -0.030 0.000 0.635 338 A CB -0.226 18.751 19.000 -0.039 0.000 0.810 338 A HN 0.178 nan 8.150 nan 0.000 0.445 339 I N -1.287 119.272 120.570 -0.019 0.000 2.703 339 I HA -0.084 4.086 4.170 -0.000 0.000 0.259 339 I C 2.093 178.203 176.117 -0.010 0.000 1.151 339 I CA 1.304 62.596 61.300 -0.013 0.000 1.470 339 I CB -0.025 37.969 38.000 -0.010 0.000 1.112 339 I HN 0.196 nan 8.210 nan 0.000 0.437 340 T N -0.035 114.512 114.554 -0.010 0.000 3.031 340 T HA 0.159 4.509 4.350 -0.000 0.000 0.254 340 T C 1.068 175.762 174.700 -0.010 0.000 1.060 340 T CA 0.764 62.859 62.100 -0.008 0.000 1.135 340 T CB 0.028 68.892 68.868 -0.007 0.000 0.896 340 T HN 0.438 nan 8.240 nan 0.000 0.472 341 G N 1.124 109.917 108.800 -0.012 0.000 2.945 341 G HA2 0.583 4.543 3.960 -0.000 0.000 0.156 341 G HA3 0.583 4.543 3.960 -0.000 0.000 0.156 341 G C -0.718 174.173 174.900 -0.015 0.000 1.375 341 G CA -0.842 44.250 45.100 -0.013 0.000 1.039 341 G HN 0.241 nan 8.290 nan 0.000 0.586 342 R N -0.676 119.814 120.500 -0.017 0.000 2.534 342 R HA 0.484 4.823 4.340 -0.000 0.000 0.301 342 R C -0.917 175.369 176.300 -0.023 0.000 0.961 342 R CA -0.526 55.563 56.100 -0.018 0.000 0.871 342 R CB 2.312 32.603 30.300 -0.016 0.000 1.170 342 R HN 0.274 nan 8.270 nan 0.000 0.446 343 I N 4.436 124.991 120.570 -0.026 0.000 2.365 343 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 343 I C -1.193 174.905 176.117 -0.031 0.000 1.004 343 I CA -1.644 59.637 61.300 -0.032 0.000 1.311 343 I CB 1.489 39.468 38.000 -0.036 0.000 1.401 343 I HN 0.509 nan 8.210 nan 0.000 0.491 344 P HA 0.206 nan 4.420 nan 0.000 0.272 344 P C 0.101 177.379 177.300 -0.036 0.000 1.408 344 P CA -0.022 63.053 63.100 -0.042 0.000 0.996 344 P CB 0.325 31.996 31.700 -0.050 0.000 1.481 345 D N 0.481 120.864 120.400 -0.029 0.000 2.123 345 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 345 D C 1.682 177.967 176.300 -0.024 0.000 0.992 345 D CA 1.494 55.479 54.000 -0.024 0.000 0.833 345 D CB -0.450 40.338 40.800 -0.020 0.000 0.954 345 D HN 0.089 nan 8.370 nan 0.000 0.455 346 S N -0.263 115.422 115.700 -0.024 0.000 2.607 346 S HA 0.099 4.569 4.470 -0.000 0.000 0.224 346 S C 0.665 175.250 174.600 -0.026 0.000 0.969 346 S CA -0.016 58.170 58.200 -0.022 0.000 0.927 346 S CB -0.066 63.122 63.200 -0.020 0.000 0.772 346 S HN 0.184 nan 8.310 nan 0.000 0.533 347 L N 1.751 122.954 121.223 -0.033 0.000 2.331 347 L HA 0.281 4.621 4.340 -0.000 0.000 0.278 347 L C 1.207 178.055 176.870 -0.036 0.000 1.106 347 L CA -0.245 54.572 54.840 -0.039 0.000 0.824 347 L CB 0.730 42.759 42.059 -0.051 0.000 1.142 347 L HN -0.004 nan 8.230 nan 0.000 0.443 348 K N 1.637 122.017 120.400 -0.034 0.000 2.262 348 K HA 0.082 4.402 4.320 -0.000 0.000 0.200 348 K C 0.283 176.864 176.600 -0.032 0.000 1.049 348 K CA 0.830 57.100 56.287 -0.028 0.000 0.979 348 K CB 0.216 32.703 32.500 -0.021 0.000 0.773 348 K HN 0.620 nan 8.250 nan 0.000 0.474 349 N N 0.343 119.018 118.700 -0.042 0.000 2.571 349 N HA 0.091 4.831 4.740 -0.000 0.000 0.298 349 N C -1.208 174.253 175.510 -0.083 0.000 1.671 349 N CA -0.421 52.600 53.050 -0.048 0.000 0.900 349 N CB 1.041 39.508 38.487 -0.033 0.000 1.365 349 N HN 0.022 nan 8.380 nan 0.000 0.493 350 C N 1.506 120.751 119.300 -0.093 0.000 2.585 350 C HA 0.224 4.684 4.460 -0.000 0.000 0.406 350 C C 1.845 176.734 174.990 -0.168 0.000 1.312 350 C CA -0.356 58.581 59.018 -0.134 0.000 1.924 350 C CB -0.468 27.206 27.740 -0.110 0.000 2.578 350 C HN 0.451 nan 8.230 nan 0.000 0.580 351 V N 3.380 123.134 119.914 -0.266 0.000 3.444 351 V HA 0.316 4.436 4.120 -0.000 0.000 0.308 351 V C 0.520 176.438 176.094 -0.294 0.000 1.371 351 V CA 0.104 62.195 62.300 -0.348 0.000 1.141 351 V CB -2.255 29.094 31.823 -0.790 0.000 1.037 351 V HN 1.076 nan 8.190 nan 0.000 0.433 352 N N 0.000 118.574 118.700 -0.210 0.000 1.763 352 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 352 N CA 0.000 52.961 53.050 -0.148 0.000 0.885 352 N CB 0.000 38.429 38.487 -0.097 0.000 1.341 352 N HN 0.000 nan 8.380 nan 0.000 0.667