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 1ppj_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATYAQALQSV PETQVSQLDN GLRVASEQSS QPTCTVGVWI DAGSRYESEK DATA SEQUENCE NNGAGYFVEH LAFKGTKNRP GNALEKEVES MGAHLNAYST REHTAYYIKA DATA SEQUENCE LSKDLPKAVE LLADIVQNCS LEDSQIEKER DVILQELQEN DTSMRDVVFN DATA SEQUENCE YLHATAFQGT PLAQSVEGPS ENVRKLSRAD LTEYLSRHYK APRMVLAAAG DATA SEQUENCE GLEHRQLLDL AQKHFSGLSG TYDEDAVPTL SPCRFTGSQI CHREDGLPLA DATA SEQUENCE HVAIAVEGPG WAHPDNVALQ VANAIIGHYD CTYGGGAHLS SPLASIAATN DATA SEQUENCE KLCQSFQTFN ICYADTGLLG AHFVCDHMSI DDMMFVLQGQ WMRLCTSATE DATA SEQUENCE SEVLRGKNLL RNALVSHLDG TTPVCEDIGR SLLTYGRRIP LAEWESRIAE DATA SEQUENCE VDARVVREVC SKYFYDQCPA VAGFGPIEQL PDYNRIRSGM FW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.607 177.584 0.039 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 T N -1.461 113.118 114.554 0.041 0.000 2.874 3 T HA 0.415 4.765 4.350 -0.000 0.000 0.281 3 T C 0.953 175.714 174.700 0.101 0.000 0.994 3 T CA 0.475 62.619 62.100 0.074 0.000 1.015 3 T CB 0.409 69.316 68.868 0.065 0.000 1.028 3 T HN 1.428 nan 8.240 nan 0.000 0.523 4 Y N 1.251 121.559 120.300 0.013 0.000 2.315 4 Y HA -0.044 4.506 4.550 -0.000 0.000 0.288 4 Y C 2.421 178.332 175.900 0.019 0.000 1.154 4 Y CA 1.504 59.614 58.100 0.017 0.000 1.229 4 Y CB -0.990 37.481 38.460 0.019 0.000 0.980 4 Y HN 0.781 nan 8.280 nan 0.000 0.540 5 A N 0.162 122.933 122.820 -0.082 0.000 1.897 5 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 5 A C 2.141 179.644 177.584 -0.134 0.000 1.181 5 A CA 1.691 53.629 52.037 -0.165 0.000 0.620 5 A CB -0.614 18.365 19.000 -0.035 0.000 0.821 5 A HN 0.634 nan 8.150 nan 0.000 0.443 6 Q N -0.729 119.032 119.800 -0.066 0.000 2.172 6 Q HA 0.011 4.351 4.340 -0.000 0.000 0.200 6 Q C 2.343 178.307 176.000 -0.061 0.000 0.964 6 Q CA 1.006 56.779 55.803 -0.050 0.000 0.855 6 Q CB -0.310 28.415 28.738 -0.020 0.000 0.918 6 Q HN 0.674 nan 8.270 nan 0.000 0.444 7 A N 0.938 123.719 122.820 -0.065 0.000 1.933 7 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 7 A C 2.020 179.550 177.584 -0.090 0.000 1.175 7 A CA 0.938 52.944 52.037 -0.053 0.000 0.628 7 A CB -0.581 18.410 19.000 -0.014 0.000 0.814 7 A HN 0.284 nan 8.150 nan 0.000 0.444 8 L N -0.601 120.516 121.223 -0.177 0.000 2.083 8 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 8 L C 2.236 179.045 176.870 -0.101 0.000 1.083 8 L CA 1.071 55.804 54.840 -0.178 0.000 0.752 8 L CB -0.489 41.393 42.059 -0.295 0.000 0.899 8 L HN 0.450 nan 8.230 nan 0.000 0.433 9 Q N -0.546 119.200 119.800 -0.090 0.000 2.444 9 Q HA -0.021 4.319 4.340 -0.000 0.000 0.206 9 Q C 1.879 177.852 176.000 -0.046 0.000 0.948 9 Q CA 0.918 56.683 55.803 -0.063 0.000 0.946 9 Q CB 0.184 28.888 28.738 -0.057 0.000 1.027 9 Q HN 0.554 nan 8.270 nan 0.000 0.513 10 S N -1.667 114.007 115.700 -0.042 0.000 2.539 10 S HA 0.138 4.608 4.470 -0.000 0.000 0.221 10 S C 0.723 175.308 174.600 -0.025 0.000 0.987 10 S CA -0.450 57.733 58.200 -0.029 0.000 0.929 10 S CB 0.226 63.412 63.200 -0.023 0.000 0.832 10 S HN -0.033 nan 8.310 nan 0.000 0.492 11 V N 4.098 123.996 119.914 -0.027 0.000 2.521 11 V HA 0.286 4.406 4.120 -0.000 0.000 0.286 11 V C -2.116 173.964 176.094 -0.024 0.000 1.034 11 V CA -1.544 60.744 62.300 -0.020 0.000 1.045 11 V CB -0.064 31.750 31.823 -0.015 0.000 0.974 11 V HN 0.304 nan 8.190 nan 0.000 0.480 12 P HA 0.061 nan 4.420 nan 0.000 0.265 12 P C -0.053 177.225 177.300 -0.036 0.000 1.193 12 P CA -0.044 63.040 63.100 -0.027 0.000 0.765 12 P CB 0.448 32.135 31.700 -0.022 0.000 0.823 13 E N 1.798 121.971 120.200 -0.045 0.000 2.360 13 E HA 0.074 4.424 4.350 -0.000 0.000 0.269 13 E C -0.567 175.989 176.600 -0.073 0.000 1.022 13 E CA -0.239 56.126 56.400 -0.058 0.000 0.887 13 E CB 0.406 30.068 29.700 -0.063 0.000 0.990 13 E HN 0.335 nan 8.360 nan 0.000 0.426 14 T N 5.000 119.507 114.554 -0.078 0.000 2.834 14 T HA 0.059 4.409 4.350 -0.000 0.000 0.298 14 T C -0.346 174.262 174.700 -0.153 0.000 0.966 14 T CA -0.456 61.586 62.100 -0.098 0.000 1.141 14 T CB 0.750 69.569 68.868 -0.082 0.000 0.905 14 T HN 0.356 nan 8.240 nan 0.000 0.535 15 Q N 2.619 122.276 119.800 -0.239 0.000 2.256 15 Q HA 0.480 4.820 4.340 -0.000 0.000 0.254 15 Q C -0.609 175.075 176.000 -0.527 0.000 0.916 15 Q CA -0.384 55.140 55.803 -0.464 0.000 0.932 15 Q CB 1.739 30.031 28.738 -0.744 0.000 1.207 15 Q HN 0.395 nan 8.270 nan 0.000 0.426 16 V N 1.660 121.367 119.914 -0.344 0.000 2.588 16 V HA 0.595 4.715 4.120 -0.000 0.000 0.304 16 V C -0.216 175.883 176.094 0.008 0.000 1.042 16 V CA -0.478 61.749 62.300 -0.121 0.000 0.877 16 V CB 2.067 33.848 31.823 -0.071 0.000 0.996 16 V HN 0.743 nan 8.190 nan 0.000 0.425 17 S N 2.903 118.700 115.700 0.162 0.000 2.704 17 S HA 0.752 5.222 4.470 -0.000 0.000 0.296 17 S C -1.092 173.548 174.600 0.067 0.000 1.138 17 S CA -0.737 57.555 58.200 0.154 0.000 0.875 17 S CB 2.321 65.670 63.200 0.249 0.000 1.151 17 S HN 0.778 nan 8.310 nan 0.000 0.500 18 Q N 1.129 120.951 119.800 0.038 0.000 2.284 18 Q HA 0.535 4.875 4.340 -0.000 0.000 0.269 18 Q C -1.687 174.319 176.000 0.011 0.000 1.026 18 Q CA -0.531 55.281 55.803 0.015 0.000 0.831 18 Q CB 1.107 29.851 28.738 0.011 0.000 1.322 18 Q HN 0.639 nan 8.270 nan 0.000 0.419 19 L N 2.192 123.418 121.223 0.005 0.000 2.468 19 L HA 0.192 4.532 4.340 -0.000 0.000 0.254 19 L C 0.906 177.785 176.870 0.016 0.000 1.171 19 L CA -0.614 54.233 54.840 0.012 0.000 0.809 19 L CB 0.379 42.450 42.059 0.021 0.000 1.155 19 L HN 0.796 nan 8.230 nan 0.000 0.473 20 D N 0.570 120.981 120.400 0.018 0.000 2.144 20 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 20 D C 1.388 177.700 176.300 0.020 0.000 0.984 20 D CA 1.448 55.459 54.000 0.017 0.000 0.834 20 D CB -0.168 40.641 40.800 0.016 0.000 0.955 20 D HN 0.590 nan 8.370 nan 0.000 0.465 21 N N -0.259 118.458 118.700 0.027 0.000 2.521 21 N HA 0.032 4.772 4.740 -0.000 0.000 0.188 21 N C 1.367 176.893 175.510 0.026 0.000 1.146 21 N CA 1.030 54.098 53.050 0.031 0.000 0.893 21 N CB 0.218 38.732 38.487 0.045 0.000 0.975 21 N HN 0.199 nan 8.380 nan 0.000 0.451 22 G N -0.679 108.133 108.800 0.019 0.000 2.213 22 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.226 22 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.226 22 G C -0.223 174.680 174.900 0.006 0.000 0.992 22 G CA 0.061 45.169 45.100 0.013 0.000 0.632 22 G HN 0.489 nan 8.290 nan 0.000 0.511 23 L N 2.221 123.447 121.223 0.004 0.000 2.513 23 L HA 0.594 4.934 4.340 -0.000 0.000 0.272 23 L C 0.800 177.648 176.870 -0.037 0.000 1.187 23 L CA 0.014 54.839 54.840 -0.025 0.000 0.895 23 L CB 0.250 42.283 42.059 -0.043 0.000 1.147 23 L HN 0.291 nan 8.230 nan 0.000 0.483 24 R N 3.565 124.040 120.500 -0.042 0.000 2.349 24 R HA 0.614 4.954 4.340 -0.000 0.000 0.299 24 R C -1.199 175.074 176.300 -0.046 0.000 1.027 24 R CA -0.702 55.380 56.100 -0.030 0.000 0.958 24 R CB 1.453 31.739 30.300 -0.024 0.000 1.047 24 R HN 0.530 nan 8.270 nan 0.000 0.468 25 V N 2.368 122.276 119.914 -0.009 0.000 2.407 25 V HA 0.652 4.772 4.120 -0.000 0.000 0.291 25 V C -0.464 175.702 176.094 0.120 0.000 1.018 25 V CA -0.715 61.589 62.300 0.006 0.000 0.842 25 V CB 1.498 33.303 31.823 -0.030 0.000 0.996 25 V HN 0.919 nan 8.190 nan 0.000 0.426 26 A N 3.990 126.854 122.820 0.074 0.000 2.414 26 A HA 1.016 5.336 4.320 -0.000 0.000 0.306 26 A C -0.298 177.323 177.584 0.062 0.000 1.054 26 A CA -0.320 51.754 52.037 0.062 0.000 0.724 26 A CB 2.111 21.092 19.000 -0.033 0.000 1.267 26 A HN 1.202 nan 8.150 nan 0.000 0.418 27 S N 0.568 116.302 115.700 0.056 0.000 2.570 27 S HA 0.712 5.182 4.470 -0.000 0.000 0.270 27 S C -1.228 173.367 174.600 -0.008 0.000 1.149 27 S CA -0.656 57.576 58.200 0.052 0.000 0.837 27 S CB 1.817 65.109 63.200 0.154 0.000 1.124 27 S HN 0.867 nan 8.310 nan 0.000 0.465 28 E N 0.962 121.156 120.200 -0.010 0.000 2.216 28 E HA 0.267 4.617 4.350 -0.000 0.000 0.260 28 E C -1.059 175.540 176.600 -0.003 0.000 0.880 28 E CA -0.334 56.053 56.400 -0.022 0.000 0.765 28 E CB 1.541 31.220 29.700 -0.035 0.000 1.174 28 E HN 0.706 nan 8.360 nan 0.000 0.417 29 Q N 3.090 122.892 119.800 0.002 0.000 2.261 29 Q HA 0.355 4.695 4.340 -0.000 0.000 0.252 29 Q C -0.767 175.235 176.000 0.004 0.000 0.915 29 Q CA -0.146 55.664 55.803 0.012 0.000 0.915 29 Q CB 1.134 29.884 28.738 0.020 0.000 1.204 29 Q HN 0.614 nan 8.270 nan 0.000 0.421 30 S N 1.043 116.747 115.700 0.007 0.000 2.911 30 S HA 0.456 4.926 4.470 -0.000 0.000 0.319 30 S C -0.094 174.511 174.600 0.009 0.000 1.154 30 S CA -0.118 58.085 58.200 0.004 0.000 0.857 30 S CB 1.119 64.320 63.200 0.001 0.000 1.279 30 S HN 0.693 nan 8.310 nan 0.000 0.593 31 S N -0.433 115.272 115.700 0.008 0.000 2.602 31 S HA 0.258 4.728 4.470 -0.000 0.000 0.240 31 S C 0.030 174.637 174.600 0.012 0.000 0.992 31 S CA -0.599 57.607 58.200 0.010 0.000 0.971 31 S CB -0.336 62.869 63.200 0.008 0.000 0.855 31 S HN 0.606 nan 8.310 nan 0.000 0.481 32 Q N 2.803 122.610 119.800 0.012 0.000 2.330 32 Q HA 0.142 4.482 4.340 -0.000 0.000 0.279 32 Q C -1.792 174.219 176.000 0.019 0.000 1.024 32 Q CA -1.135 54.677 55.803 0.014 0.000 0.900 32 Q CB 0.515 29.262 28.738 0.014 0.000 1.221 32 Q HN 0.264 nan 8.270 nan 0.000 0.396 33 P HA -0.034 nan 4.420 nan 0.000 0.245 33 P C -0.130 177.187 177.300 0.027 0.000 1.212 33 P CA 0.581 63.694 63.100 0.022 0.000 0.774 33 P CB 0.401 32.113 31.700 0.019 0.000 0.999 34 T N -1.686 112.886 114.554 0.030 0.000 2.907 34 T HA 0.653 5.003 4.350 -0.000 0.000 0.290 34 T C -0.062 174.664 174.700 0.042 0.000 1.066 34 T CA -0.659 61.465 62.100 0.040 0.000 1.012 34 T CB 1.724 70.618 68.868 0.044 0.000 1.184 34 T HN 0.289 nan 8.240 nan 0.000 0.522 35 C N -0.948 118.386 119.300 0.056 0.000 3.320 35 C HA 0.914 5.374 4.460 -0.000 0.000 0.335 35 C C -0.964 174.078 174.990 0.088 0.000 1.430 35 C CA -0.652 58.402 59.018 0.060 0.000 1.271 35 C CB 1.011 28.786 27.740 0.058 0.000 1.609 35 C HN 1.086 nan 8.230 nan 0.000 0.457 36 T N 0.899 115.511 114.554 0.096 0.000 2.921 36 T HA 0.703 5.053 4.350 -0.000 0.000 0.297 36 T C -1.187 173.608 174.700 0.159 0.000 1.013 36 T CA -0.379 61.811 62.100 0.149 0.000 0.990 36 T CB 1.532 70.475 68.868 0.125 0.000 1.023 36 T HN 1.507 nan 8.240 nan 0.000 0.447 37 V N 2.150 122.192 119.914 0.213 0.000 2.841 37 V HA 1.012 5.132 4.120 -0.000 0.000 0.310 37 V C -0.473 175.806 176.094 0.309 0.000 1.090 37 V CA 0.063 62.494 62.300 0.217 0.000 0.930 37 V CB 1.763 33.677 31.823 0.152 0.000 1.014 37 V HN 1.138 nan 8.190 nan 0.000 0.425 38 G N 3.570 112.599 108.800 0.382 0.000 2.600 38 G HA2 0.599 4.559 3.960 -0.000 0.000 0.293 38 G HA3 0.599 4.559 3.960 -0.000 0.000 0.293 38 G C -2.005 173.091 174.900 0.326 0.000 1.408 38 G CA -0.336 44.978 45.100 0.356 0.000 0.782 38 G HN 0.985 nan 8.290 nan 0.000 0.482 39 V N 0.792 120.766 119.914 0.099 0.000 2.409 39 V HA 0.520 4.640 4.120 -0.000 0.000 0.291 39 V C -0.785 175.241 176.094 -0.114 0.000 1.020 39 V CA -0.620 61.738 62.300 0.096 0.000 0.848 39 V CB 1.590 33.477 31.823 0.106 0.000 0.990 39 V HN 0.633 nan 8.190 nan 0.000 0.430 40 W N 5.499 126.755 121.300 -0.074 0.000 2.520 40 W HA 0.704 5.364 4.660 -0.000 0.000 0.323 40 W C -0.701 175.743 176.519 -0.126 0.000 1.062 40 W CA -0.549 56.722 57.345 -0.122 0.000 1.215 40 W CB 1.969 31.343 29.460 -0.143 0.000 1.340 40 W HN 0.419 nan 8.180 nan 0.000 0.516 41 I N 2.425 122.974 120.570 -0.036 0.000 2.545 41 I HA 0.120 4.290 4.170 -0.000 0.000 0.292 41 I C -0.090 176.045 176.117 0.029 0.000 1.040 41 I CA -0.827 60.428 61.300 -0.074 0.000 1.068 41 I CB 2.040 39.874 38.000 -0.276 0.000 1.251 41 I HN 0.102 nan 8.210 nan 0.000 0.424 42 D N 5.889 126.299 120.400 0.016 0.000 2.551 42 D HA 0.457 5.097 4.640 -0.000 0.000 0.223 42 D C -0.371 175.764 176.300 -0.275 0.000 1.144 42 D CA 0.417 54.452 54.000 0.058 0.000 1.025 42 D CB 0.585 41.429 40.800 0.074 0.000 1.085 42 D HN 0.619 nan 8.370 nan 0.000 0.506 43 A N 0.685 123.416 122.820 -0.149 0.000 2.517 43 A HA 0.807 5.127 4.320 -0.000 0.000 0.297 43 A C -0.060 177.583 177.584 0.098 0.000 1.050 43 A CA -0.396 51.483 52.037 -0.263 0.000 0.694 43 A CB 2.065 21.016 19.000 -0.081 0.000 1.277 43 A HN 0.363 nan 8.150 nan 0.000 0.400 44 G N -0.607 108.342 108.800 0.248 0.000 2.441 44 G HA2 0.553 4.513 3.960 -0.000 0.000 0.294 44 G HA3 0.553 4.513 3.960 -0.000 0.000 0.294 44 G C 0.646 175.683 174.900 0.228 0.000 1.393 44 G CA 0.510 45.758 45.100 0.246 0.000 0.796 44 G HN 1.686 nan 8.290 nan 0.000 0.494 45 S N -0.566 115.195 115.700 0.101 0.000 2.465 45 S HA -0.157 4.313 4.470 -0.000 0.000 0.241 45 S C 1.945 176.545 174.600 -0.001 0.000 1.000 45 S CA 1.483 59.705 58.200 0.038 0.000 0.964 45 S CB -0.158 63.027 63.200 -0.025 0.000 0.763 45 S HN 0.653 nan 8.310 nan 0.000 0.512 46 R N -0.069 120.398 120.500 -0.054 0.000 2.189 46 R HA -0.021 4.319 4.340 -0.000 0.000 0.223 46 R C 1.043 177.217 176.300 -0.210 0.000 1.092 46 R CA 1.085 57.061 56.100 -0.207 0.000 0.989 46 R CB -0.226 29.858 30.300 -0.361 0.000 0.876 46 R HN 0.584 nan 8.270 nan 0.000 0.457 47 Y N 0.244 120.535 120.300 -0.015 0.000 2.482 47 Y HA 0.170 4.720 4.550 -0.000 0.000 0.270 47 Y C 0.208 176.151 175.900 0.071 0.000 1.152 47 Y CA 0.001 58.118 58.100 0.028 0.000 1.292 47 Y CB 0.415 38.842 38.460 -0.056 0.000 1.070 47 Y HN 0.026 nan 8.280 nan 0.000 0.528 48 E N 0.092 120.393 120.200 0.169 0.000 2.283 48 E HA 0.323 4.673 4.350 -0.000 0.000 0.267 48 E C 0.027 176.680 176.600 0.089 0.000 1.045 48 E CA -0.393 56.093 56.400 0.144 0.000 0.884 48 E CB 1.139 30.888 29.700 0.082 0.000 1.106 48 E HN 0.101 nan 8.360 nan 0.000 0.408 49 S N 0.433 116.187 115.700 0.089 0.000 2.747 49 S HA 0.205 4.675 4.470 -0.000 0.000 0.300 49 S C 0.792 175.415 174.600 0.038 0.000 1.121 49 S CA -0.706 57.529 58.200 0.058 0.000 0.995 49 S CB 1.322 64.562 63.200 0.066 0.000 1.113 49 S HN 0.573 nan 8.310 nan 0.000 0.547 50 E N 0.382 120.597 120.200 0.026 0.000 2.204 50 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 50 E C 1.643 178.254 176.600 0.017 0.000 0.990 50 E CA 0.880 57.289 56.400 0.016 0.000 0.821 50 E CB -0.029 29.677 29.700 0.011 0.000 0.750 50 E HN 0.464 nan 8.360 nan 0.000 0.477 51 K N 0.949 121.364 120.400 0.024 0.000 2.062 51 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 51 K C 1.461 178.074 176.600 0.020 0.000 1.051 51 K CA 1.099 57.399 56.287 0.021 0.000 0.941 51 K CB -0.159 32.356 32.500 0.025 0.000 0.719 51 K HN 0.198 nan 8.250 nan 0.000 0.440 52 N N 0.202 118.921 118.700 0.031 0.000 2.234 52 N HA -0.070 4.670 4.740 -0.000 0.000 0.227 52 N C -0.236 175.274 175.510 0.001 0.000 1.151 52 N CA -0.227 52.835 53.050 0.020 0.000 0.865 52 N CB -0.692 37.827 38.487 0.052 0.000 1.066 52 N HN 0.094 nan 8.380 nan 0.000 0.515 53 N N 0.474 119.180 118.700 0.009 0.000 2.411 53 N HA 0.201 4.941 4.740 -0.000 0.000 0.265 53 N C 0.651 176.159 175.510 -0.004 0.000 1.266 53 N CA 1.157 54.206 53.050 -0.002 0.000 0.889 53 N CB 0.027 38.514 38.487 -0.001 0.000 1.069 53 N HN 0.461 nan 8.380 nan 0.000 0.476 54 G N 1.973 110.764 108.800 -0.015 0.000 2.211 54 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.201 54 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.201 54 G C 0.833 175.761 174.900 0.048 0.000 0.997 54 G CA 0.349 45.472 45.100 0.038 0.000 0.652 54 G HN 0.818 nan 8.290 nan 0.000 0.500 55 A N 0.701 123.453 122.820 -0.113 0.000 1.865 55 A HA 0.278 4.598 4.320 -0.000 0.000 0.217 55 A C 2.831 180.155 177.584 -0.433 0.000 1.191 55 A CA 2.624 54.486 52.037 -0.291 0.000 0.623 55 A CB -1.171 17.527 19.000 -0.503 0.000 0.826 55 A HN 1.630 nan 8.150 nan 0.000 0.444 56 G N -2.059 106.374 108.800 -0.613 0.000 2.442 56 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 56 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 56 G C 1.564 176.497 174.900 0.055 0.000 1.141 56 G CA 1.337 46.249 45.100 -0.313 0.000 0.763 56 G HN 0.572 nan 8.290 nan 0.000 0.554 57 Y N 0.022 120.306 120.300 -0.026 0.000 2.314 57 Y HA 0.076 4.626 4.550 -0.000 0.000 0.293 57 Y C 2.249 178.225 175.900 0.127 0.000 1.129 57 Y CA 0.632 58.763 58.100 0.052 0.000 1.201 57 Y CB -0.283 38.190 38.460 0.020 0.000 0.999 57 Y HN 0.160 nan 8.280 nan 0.000 0.541 58 F N -0.585 119.353 119.950 -0.020 0.000 2.146 58 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 58 F C 2.296 178.050 175.800 -0.077 0.000 1.096 58 F CA 1.459 59.398 58.000 -0.102 0.000 1.275 58 F CB -0.774 38.165 39.000 -0.102 0.000 1.008 58 F HN -0.137 nan 8.300 nan 0.000 0.480 59 V N 0.039 120.066 119.914 0.188 0.000 2.407 59 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 59 V C 2.397 178.541 176.094 0.083 0.000 1.055 59 V CA 2.170 64.538 62.300 0.113 0.000 1.049 59 V CB -0.638 31.239 31.823 0.090 0.000 0.662 59 V HN 0.375 nan 8.190 nan 0.000 0.455 60 E N -0.775 119.459 120.200 0.056 0.000 2.160 60 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 60 E C 2.132 178.577 176.600 -0.259 0.000 0.991 60 E CA 1.291 57.651 56.400 -0.066 0.000 0.810 60 E CB -0.129 29.472 29.700 -0.166 0.000 0.742 60 E HN 0.713 nan 8.360 nan 0.000 0.466 61 H N -0.461 118.435 119.070 -0.289 0.000 2.462 61 H HA -0.025 4.531 4.556 -0.000 0.000 0.292 61 H C 2.011 177.242 175.328 -0.161 0.000 1.049 61 H CA 0.980 56.859 56.048 -0.282 0.000 1.334 61 H CB 0.386 29.929 29.762 -0.366 0.000 1.404 61 H HN 0.252 nan 8.280 nan 0.000 0.544 62 L N -0.591 120.639 121.223 0.013 0.000 2.408 62 L HA 0.135 4.475 4.340 -0.000 0.000 0.215 62 L C 2.819 179.646 176.870 -0.071 0.000 1.081 62 L CA 0.420 55.266 54.840 0.010 0.000 0.840 62 L CB -0.161 41.938 42.059 0.067 0.000 1.002 62 L HN 0.095 nan 8.230 nan 0.000 0.468 63 A N 0.933 123.645 122.820 -0.181 0.000 1.940 63 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 63 A C 1.602 179.143 177.584 -0.071 0.000 1.190 63 A CA 2.023 53.891 52.037 -0.283 0.000 0.647 63 A CB -0.647 17.992 19.000 -0.601 0.000 0.821 63 A HN 0.414 nan 8.150 nan 0.000 0.457 64 F N -0.968 118.941 119.950 -0.068 0.000 2.641 64 F HA 0.265 4.792 4.527 -0.000 0.000 0.302 64 F C 1.196 176.965 175.800 -0.052 0.000 1.098 64 F CA -0.426 57.532 58.000 -0.070 0.000 1.318 64 F CB 0.217 39.178 39.000 -0.063 0.000 1.035 64 F HN 0.034 nan 8.300 nan 0.000 0.551 65 K N 0.830 121.290 120.400 0.100 0.000 2.458 65 K HA 0.414 4.734 4.320 -0.000 0.000 0.194 65 K C 0.776 177.397 176.600 0.035 0.000 1.024 65 K CA 0.421 56.743 56.287 0.058 0.000 1.108 65 K CB -0.111 32.412 32.500 0.038 0.000 0.846 65 K HN 0.309 nan 8.250 nan 0.000 0.518 66 G N 1.083 109.903 108.800 0.033 0.000 2.535 66 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.662 66 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.662 66 G C -0.487 174.411 174.900 -0.003 0.000 1.417 66 G CA -0.519 44.586 45.100 0.009 0.000 0.866 66 G HN 0.095 nan 8.290 nan 0.000 0.647 67 T N -1.231 113.315 114.554 -0.014 0.000 2.926 67 T HA 0.678 5.028 4.350 -0.000 0.000 0.289 67 T C 1.351 176.036 174.700 -0.025 0.000 1.054 67 T CA -0.168 61.917 62.100 -0.024 0.000 1.015 67 T CB 1.987 70.834 68.868 -0.035 0.000 1.167 67 T HN 0.581 nan 8.240 nan 0.000 0.526 68 K N 0.382 120.766 120.400 -0.027 0.000 2.152 68 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 68 K C 1.895 178.480 176.600 -0.025 0.000 1.048 68 K CA 1.450 57.722 56.287 -0.025 0.000 0.933 68 K CB -0.131 32.354 32.500 -0.025 0.000 0.721 68 K HN 0.461 nan 8.250 nan 0.000 0.447 69 N N 0.524 119.207 118.700 -0.030 0.000 2.376 69 N HA -0.028 4.712 4.740 -0.000 0.000 0.177 69 N C 0.050 175.542 175.510 -0.029 0.000 1.024 69 N CA 0.694 53.726 53.050 -0.030 0.000 0.893 69 N CB 0.393 38.858 38.487 -0.036 0.000 0.980 69 N HN 0.097 nan 8.380 nan 0.000 0.439 70 R N 1.080 121.562 120.500 -0.030 0.000 2.585 70 R HA 0.281 4.621 4.340 -0.000 0.000 0.278 70 R C -2.597 173.690 176.300 -0.022 0.000 1.663 70 R CA -1.289 54.794 56.100 -0.029 0.000 1.592 70 R CB 1.824 32.101 30.300 -0.037 0.000 1.200 70 R HN 0.077 nan 8.270 nan 0.000 0.611 71 P HA -0.019 nan 4.420 nan 0.000 0.269 71 P C 0.793 178.088 177.300 -0.009 0.000 1.215 71 P CA 0.817 63.909 63.100 -0.012 0.000 0.780 71 P CB 1.018 32.711 31.700 -0.012 0.000 0.898 72 G N 3.445 112.243 108.800 -0.004 0.000 2.634 72 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.309 72 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.309 72 G C 0.763 175.663 174.900 0.000 0.000 1.265 72 G CA 0.751 45.851 45.100 0.000 0.000 0.998 72 G HN 0.775 nan 8.290 nan 0.000 0.551 73 N N 2.073 120.771 118.700 -0.004 0.000 2.434 73 N HA 0.425 5.165 4.740 -0.000 0.000 0.196 73 N C 1.889 177.387 175.510 -0.019 0.000 1.183 73 N CA 1.779 54.824 53.050 -0.008 0.000 0.849 73 N CB -0.351 38.131 38.487 -0.009 0.000 0.992 73 N HN 1.114 nan 8.380 nan 0.000 0.460 74 A N 0.725 123.534 122.820 -0.020 0.000 1.898 74 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 74 A C 2.078 179.639 177.584 -0.039 0.000 1.181 74 A CA 1.058 53.078 52.037 -0.028 0.000 0.620 74 A CB -0.628 18.357 19.000 -0.025 0.000 0.819 74 A HN 0.332 nan 8.150 nan 0.000 0.442 75 L N -0.004 121.195 121.223 -0.039 0.000 2.046 75 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 75 L C 2.179 179.002 176.870 -0.079 0.000 1.077 75 L CA 2.682 57.488 54.840 -0.058 0.000 0.747 75 L CB -0.617 41.415 42.059 -0.046 0.000 0.896 75 L HN 0.573 nan 8.230 nan 0.000 0.432 76 E N -0.337 119.825 120.200 -0.063 0.000 2.038 76 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 76 E C 2.155 178.709 176.600 -0.078 0.000 1.000 76 E CA 1.641 57.996 56.400 -0.075 0.000 0.803 76 E CB -0.060 29.616 29.700 -0.041 0.000 0.750 76 E HN 0.514 nan 8.360 nan 0.000 0.448 77 K N 0.257 120.622 120.400 -0.058 0.000 2.103 77 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 77 K C 2.233 178.795 176.600 -0.063 0.000 1.048 77 K CA 1.576 57.830 56.287 -0.054 0.000 0.930 77 K CB -0.146 32.331 32.500 -0.040 0.000 0.716 77 K HN 0.196 nan 8.250 nan 0.000 0.444 78 E N 0.742 120.902 120.200 -0.066 0.000 2.072 78 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 78 E C 1.938 178.487 176.600 -0.085 0.000 0.985 78 E CA 0.876 57.235 56.400 -0.068 0.000 0.801 78 E CB 0.190 29.850 29.700 -0.066 0.000 0.750 78 E HN 0.006 nan 8.360 nan 0.000 0.452 79 V N 1.196 121.044 119.914 -0.109 0.000 2.261 79 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 79 V C 2.110 178.120 176.094 -0.141 0.000 1.047 79 V CA 2.283 64.501 62.300 -0.136 0.000 1.015 79 V CB -0.520 31.191 31.823 -0.187 0.000 0.642 79 V HN 0.311 nan 8.190 nan 0.000 0.446 80 E N 0.682 120.799 120.200 -0.137 0.000 2.051 80 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 80 E C 2.325 178.863 176.600 -0.104 0.000 0.991 80 E CA 1.712 58.030 56.400 -0.138 0.000 0.799 80 E CB -0.303 29.332 29.700 -0.108 0.000 0.748 80 E HN 0.744 nan 8.360 nan 0.000 0.449 81 S N 1.152 116.806 115.700 -0.077 0.000 2.440 81 S HA -0.191 4.279 4.470 -0.000 0.000 0.238 81 S C 2.006 176.575 174.600 -0.052 0.000 1.010 81 S CA 1.407 59.573 58.200 -0.057 0.000 0.972 81 S CB -0.443 62.730 63.200 -0.045 0.000 0.774 81 S HN 0.396 nan 8.310 nan 0.000 0.501 82 M N -0.798 118.766 119.600 -0.061 0.000 2.431 82 M HA 0.541 5.021 4.480 -0.000 0.000 0.237 82 M C 1.213 177.483 176.300 -0.050 0.000 1.130 82 M CA 0.429 55.701 55.300 -0.046 0.000 1.002 82 M CB -0.022 32.554 32.600 -0.041 0.000 1.524 82 M HN 0.296 nan 8.290 nan 0.000 0.482 83 G N 1.310 110.063 108.800 -0.079 0.000 2.160 83 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.251 83 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.251 83 G C 0.175 175.001 174.900 -0.123 0.000 1.008 83 G CA 0.257 45.300 45.100 -0.094 0.000 0.724 83 G HN 0.977 nan 8.290 nan 0.000 0.514 84 A N -0.243 122.491 122.820 -0.143 0.000 2.257 84 A HA 0.779 5.099 4.320 -0.000 0.000 0.289 84 A C 0.166 177.581 177.584 -0.283 0.000 1.095 84 A CA -0.379 51.595 52.037 -0.104 0.000 0.836 84 A CB 0.616 19.576 19.000 -0.066 0.000 1.111 84 A HN 0.522 nan 8.150 nan 0.000 0.497 85 H N -0.398 118.643 119.070 -0.048 0.000 2.589 85 H HA 0.481 5.037 4.556 -0.000 0.000 0.351 85 H C -1.656 173.582 175.328 -0.150 0.000 1.074 85 H CA -0.466 55.537 56.048 -0.075 0.000 1.203 85 H CB 1.753 31.503 29.762 -0.020 0.000 1.558 85 H HN 0.453 nan 8.280 nan 0.000 0.522 86 L N 3.626 124.748 121.223 -0.169 0.000 2.333 86 L HA 0.408 4.748 4.340 -0.000 0.000 0.280 86 L C -0.686 175.967 176.870 -0.362 0.000 1.004 86 L CA -0.272 54.329 54.840 -0.398 0.000 0.820 86 L CB 1.150 42.784 42.059 -0.709 0.000 1.247 86 L HN 0.599 nan 8.230 nan 0.000 0.416 87 N N 3.467 121.916 118.700 -0.418 0.000 2.697 87 N HA 0.944 5.684 4.740 -0.000 0.000 0.272 87 N C -1.803 173.623 175.510 -0.140 0.000 1.381 87 N CA 0.042 52.937 53.050 -0.257 0.000 0.797 87 N CB 2.408 40.620 38.487 -0.458 0.000 1.523 87 N HN 0.876 nan 8.380 nan 0.000 0.518 88 A N 0.140 122.956 122.820 -0.008 0.000 2.601 88 A HA 0.666 4.986 4.320 -0.000 0.000 0.291 88 A C -2.185 175.399 177.584 -0.000 0.000 1.075 88 A CA -0.522 51.447 52.037 -0.114 0.000 0.671 88 A CB 0.890 19.804 19.000 -0.144 0.000 1.277 88 A HN 0.912 nan 8.150 nan 0.000 0.417 89 Y N -1.709 118.498 120.300 -0.155 0.000 2.604 89 Y HA 0.803 5.353 4.550 -0.000 0.000 0.331 89 Y C -0.829 175.026 175.900 -0.075 0.000 1.158 89 Y CA -1.092 56.980 58.100 -0.047 0.000 1.056 89 Y CB 0.819 39.314 38.460 0.058 0.000 1.330 89 Y HN 0.686 nan 8.280 nan 0.000 0.457 90 S N 1.642 117.512 115.700 0.284 0.000 2.526 90 S HA 0.823 5.293 4.470 -0.000 0.000 0.293 90 S C -0.504 174.252 174.600 0.260 0.000 1.092 90 S CA -0.328 58.005 58.200 0.222 0.000 0.980 90 S CB 1.905 65.228 63.200 0.204 0.000 1.048 90 S HN 1.065 nan 8.310 nan 0.000 0.483 91 T N -0.683 114.020 114.554 0.248 0.000 2.742 91 T HA 0.498 4.848 4.350 -0.000 0.000 0.282 91 T C 0.671 175.449 174.700 0.131 0.000 1.025 91 T CA -1.008 61.207 62.100 0.192 0.000 1.020 91 T CB 1.006 70.038 68.868 0.274 0.000 1.317 91 T HN 0.398 nan 8.240 nan 0.000 0.538 92 R N 0.088 120.643 120.500 0.090 0.000 2.237 92 R HA 0.062 4.402 4.340 -0.000 0.000 0.219 92 R C 1.621 177.927 176.300 0.010 0.000 1.080 92 R CA 1.414 57.505 56.100 -0.014 0.000 0.995 92 R CB -0.020 30.161 30.300 -0.198 0.000 0.875 92 R HN 0.712 nan 8.270 nan 0.000 0.462 93 E N -1.733 118.495 120.200 0.046 0.000 2.441 93 E HA 0.100 4.450 4.350 -0.000 0.000 0.212 93 E C -0.328 176.221 176.600 -0.084 0.000 0.840 93 E CA 0.085 56.465 56.400 -0.034 0.000 1.143 93 E CB 0.772 30.351 29.700 -0.202 0.000 1.153 93 E HN 0.391 nan 8.360 nan 0.000 0.539 94 H N -0.640 118.607 119.070 0.296 0.000 2.747 94 H HA 0.475 5.031 4.556 -0.000 0.000 0.371 94 H C -0.884 174.520 175.328 0.126 0.000 1.161 94 H CA -0.752 55.428 56.048 0.219 0.000 1.167 94 H CB 2.226 32.163 29.762 0.291 0.000 1.732 94 H HN -0.200 nan 8.280 nan 0.000 0.544 95 T N 1.269 115.871 114.554 0.079 0.000 2.886 95 T HA 0.724 5.074 4.350 -0.000 0.000 0.292 95 T C -0.958 173.370 174.700 -0.620 0.000 1.012 95 T CA -0.764 61.199 62.100 -0.229 0.000 0.982 95 T CB 1.547 70.327 68.868 -0.146 0.000 1.018 95 T HN 0.744 nan 8.240 nan 0.000 0.451 96 A N 2.378 124.535 122.820 -1.105 0.000 2.486 96 A HA 0.826 5.146 4.320 -0.000 0.000 0.300 96 A C -2.116 174.762 177.584 -1.178 0.000 1.048 96 A CA -0.747 50.431 52.037 -1.432 0.000 0.696 96 A CB 1.245 18.918 19.000 -2.212 0.000 1.278 96 A HN 0.766 nan 8.150 nan 0.000 0.405 97 Y N 1.028 120.996 120.300 -0.553 0.000 2.346 97 Y HA 0.577 5.127 4.550 -0.000 0.000 0.332 97 Y C -0.519 175.282 175.900 -0.164 0.000 0.985 97 Y CA -0.540 57.438 58.100 -0.203 0.000 1.112 97 Y CB 1.720 40.170 38.460 -0.016 0.000 1.170 97 Y HN 0.759 nan 8.280 nan 0.000 0.447 98 Y N 0.814 121.097 120.300 -0.030 0.000 2.588 98 Y HA 0.913 5.462 4.550 -0.000 0.000 0.343 98 Y C -1.713 174.218 175.900 0.052 0.000 1.065 98 Y CA -1.995 56.108 58.100 0.005 0.000 1.038 98 Y CB 1.529 40.005 38.460 0.026 0.000 1.297 98 Y HN 0.406 nan 8.280 nan 0.000 0.467 99 I N 2.617 123.325 120.570 0.230 0.000 2.545 99 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 99 I C -0.997 175.254 176.117 0.223 0.000 1.040 99 I CA -1.102 60.270 61.300 0.120 0.000 1.068 99 I CB 2.365 40.388 38.000 0.039 0.000 1.251 99 I HN 0.591 nan 8.210 nan 0.000 0.424 100 K N 4.855 125.377 120.400 0.204 0.000 2.235 100 K HA 0.856 5.176 4.320 -0.000 0.000 0.266 100 K C -0.837 175.851 176.600 0.147 0.000 0.980 100 K CA -0.399 56.007 56.287 0.200 0.000 0.849 100 K CB 2.246 34.874 32.500 0.213 0.000 1.098 100 K HN 0.721 nan 8.250 nan 0.000 0.445 101 A N 2.798 125.684 122.820 0.110 0.000 2.581 101 A HA 0.498 4.818 4.320 -0.000 0.000 0.290 101 A C -1.320 176.301 177.584 0.063 0.000 1.119 101 A CA -0.866 51.216 52.037 0.075 0.000 0.670 101 A CB 0.686 19.715 19.000 0.047 0.000 1.280 101 A HN 0.601 nan 8.150 nan 0.000 0.425 102 L N 1.072 122.323 121.223 0.046 0.000 2.456 102 L HA 0.151 4.491 4.340 -0.000 0.000 0.272 102 L C 1.556 178.448 176.870 0.036 0.000 1.189 102 L CA -0.249 54.614 54.840 0.038 0.000 0.846 102 L CB 1.042 43.117 42.059 0.028 0.000 1.111 102 L HN 0.886 nan 8.230 nan 0.000 0.475 103 S N 1.170 116.891 115.700 0.035 0.000 2.400 103 S HA -0.200 4.270 4.470 -0.000 0.000 0.232 103 S C 1.677 176.295 174.600 0.030 0.000 1.025 103 S CA 1.748 59.968 58.200 0.034 0.000 0.993 103 S CB -0.196 63.022 63.200 0.030 0.000 0.808 103 S HN 0.719 nan 8.310 nan 0.000 0.478 104 K N 0.928 121.343 120.400 0.025 0.000 2.362 104 K HA -0.012 4.308 4.320 -0.000 0.000 0.200 104 K C 0.303 176.916 176.600 0.021 0.000 1.046 104 K CA 1.339 57.639 56.287 0.021 0.000 0.952 104 K CB -0.047 32.463 32.500 0.017 0.000 0.753 104 K HN 0.124 nan 8.250 nan 0.000 0.466 105 D N 0.904 121.316 120.400 0.021 0.000 2.342 105 D HA -0.000 4.640 4.640 -0.000 0.000 0.221 105 D C 1.351 177.664 176.300 0.021 0.000 1.101 105 D CA -0.019 53.990 54.000 0.016 0.000 0.837 105 D CB 0.392 41.197 40.800 0.009 0.000 0.938 105 D HN 0.125 nan 8.370 nan 0.000 0.508 106 L N 1.626 122.868 121.223 0.032 0.000 2.081 106 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 106 L C -0.951 175.946 176.870 0.044 0.000 1.080 106 L CA 2.146 57.012 54.840 0.043 0.000 0.754 106 L CB -1.071 41.017 42.059 0.049 0.000 0.893 106 L HN -0.042 nan 8.230 nan 0.000 0.433 107 P HA -0.182 nan 4.420 nan 0.000 0.215 107 P C 1.462 178.761 177.300 -0.001 0.000 1.157 107 P CA 1.465 64.600 63.100 0.058 0.000 0.863 107 P CB 0.002 31.742 31.700 0.067 0.000 0.787 108 K N -0.041 120.349 120.400 -0.017 0.000 2.148 108 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 108 K C 1.919 178.474 176.600 -0.076 0.000 1.050 108 K CA 1.324 57.575 56.287 -0.060 0.000 0.942 108 K CB -0.985 31.491 32.500 -0.040 0.000 0.724 108 K HN -0.082 nan 8.250 nan 0.000 0.446 109 A N 0.133 122.934 122.820 -0.031 0.000 1.902 109 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 109 A C 2.229 179.811 177.584 -0.003 0.000 1.181 109 A CA 1.805 53.834 52.037 -0.013 0.000 0.623 109 A CB -0.727 18.290 19.000 0.028 0.000 0.818 109 A HN 0.129 nan 8.150 nan 0.000 0.443 110 V N -0.009 119.914 119.914 0.014 0.000 2.427 110 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 110 V C 2.467 178.498 176.094 -0.103 0.000 1.051 110 V CA 2.163 64.512 62.300 0.082 0.000 1.048 110 V CB -0.696 31.232 31.823 0.175 0.000 0.666 110 V HN 0.743 nan 8.190 nan 0.000 0.456 111 E N 0.223 120.187 120.200 -0.392 0.000 2.051 111 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 111 E C 2.257 178.656 176.600 -0.335 0.000 0.991 111 E CA 1.267 57.254 56.400 -0.689 0.000 0.799 111 E CB -0.096 29.209 29.700 -0.659 0.000 0.748 111 E HN 0.556 nan 8.360 nan 0.000 0.449 112 L N 0.613 121.715 121.223 -0.201 0.000 2.046 112 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 112 L C 2.621 179.427 176.870 -0.105 0.000 1.077 112 L CA 0.842 55.599 54.840 -0.138 0.000 0.747 112 L CB -0.368 41.622 42.059 -0.114 0.000 0.896 112 L HN 0.260 nan 8.230 nan 0.000 0.432 113 L N -0.514 120.683 121.223 -0.044 0.000 2.056 113 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 113 L C 2.893 179.756 176.870 -0.011 0.000 1.078 113 L CA 1.150 56.022 54.840 0.055 0.000 0.749 113 L CB -0.671 41.521 42.059 0.220 0.000 0.901 113 L HN 0.239 nan 8.230 nan 0.000 0.433 114 A N -0.191 122.476 122.820 -0.255 0.000 1.902 114 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 114 A C 1.986 179.345 177.584 -0.376 0.000 1.181 114 A CA 2.175 53.733 52.037 -0.799 0.000 0.623 114 A CB -0.640 17.690 19.000 -1.116 0.000 0.818 114 A HN 0.424 nan 8.150 nan 0.000 0.443 115 D N -0.129 120.121 120.400 -0.249 0.000 2.097 115 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 115 D C 1.764 178.000 176.300 -0.106 0.000 0.989 115 D CA 1.367 55.275 54.000 -0.154 0.000 0.827 115 D CB -0.252 40.471 40.800 -0.128 0.000 0.966 115 D HN 0.477 nan 8.370 nan 0.000 0.456 116 I N -0.280 120.234 120.570 -0.093 0.000 2.127 116 I HA -0.250 3.920 4.170 -0.000 0.000 0.241 116 I C 2.421 178.485 176.117 -0.089 0.000 1.075 116 I CA 0.712 61.965 61.300 -0.078 0.000 1.334 116 I CB -0.187 37.774 38.000 -0.065 0.000 1.040 116 I HN -0.050 nan 8.210 nan 0.000 0.405 117 V N 0.098 119.979 119.914 -0.056 0.000 2.759 117 V HA -0.243 3.877 4.120 -0.000 0.000 0.256 117 V C 2.023 178.177 176.094 0.100 0.000 1.080 117 V CA 1.721 64.056 62.300 0.058 0.000 1.101 117 V CB -0.530 31.376 31.823 0.139 0.000 0.698 117 V HN 0.523 nan 8.190 nan 0.000 0.477 118 Q N -1.051 118.750 119.800 0.002 0.000 2.431 118 Q HA 0.168 4.508 4.340 -0.000 0.000 0.244 118 Q C 0.785 176.772 176.000 -0.022 0.000 0.880 118 Q CA 0.249 56.052 55.803 -0.000 0.000 0.954 118 Q CB 0.318 29.030 28.738 -0.044 0.000 1.105 118 Q HN 0.541 nan 8.270 nan 0.000 0.558 119 N N 0.319 118.994 118.700 -0.042 0.000 2.328 119 N HA 0.097 4.837 4.740 -0.000 0.000 0.247 119 N C -0.609 174.878 175.510 -0.039 0.000 1.165 119 N CA -0.069 52.957 53.050 -0.041 0.000 0.873 119 N CB 0.597 39.056 38.487 -0.047 0.000 1.125 119 N HN 0.109 nan 8.380 nan 0.000 0.513 120 C N 1.242 120.517 119.300 -0.041 0.000 2.538 120 C HA 0.029 4.489 4.460 -0.000 0.000 0.408 120 C C 2.187 177.156 174.990 -0.035 0.000 1.421 120 C CA 0.195 59.188 59.018 -0.042 0.000 1.642 120 C CB -0.674 27.032 27.740 -0.057 0.000 2.553 120 C HN 0.479 nan 8.230 nan 0.000 0.604 121 S N 4.053 119.737 115.700 -0.026 0.000 2.343 121 S HA -0.054 4.416 4.470 -0.000 0.000 0.219 121 S C 1.025 175.610 174.600 -0.025 0.000 1.033 121 S CA 1.349 59.535 58.200 -0.023 0.000 1.014 121 S CB -0.394 62.797 63.200 -0.014 0.000 0.915 121 S HN 0.926 nan 8.310 nan 0.000 0.435 122 L N 1.313 122.524 121.223 -0.021 0.000 3.548 122 L HA -0.135 4.205 4.340 -0.000 0.000 0.443 122 L C -0.662 176.195 176.870 -0.022 0.000 1.286 122 L CA -0.311 54.514 54.840 -0.024 0.000 0.863 122 L CB -1.516 40.515 42.059 -0.047 0.000 1.734 122 L HN 0.323 nan 8.230 nan 0.000 0.873 123 E N 0.767 120.962 120.200 -0.009 0.000 2.417 123 E HA -0.005 4.345 4.350 -0.000 0.000 0.261 123 E C 0.977 177.574 176.600 -0.005 0.000 1.000 123 E CA -0.160 56.236 56.400 -0.008 0.000 0.919 123 E CB 0.687 30.387 29.700 -0.001 0.000 0.955 123 E HN 0.207 nan 8.360 nan 0.000 0.455 124 D N 2.016 122.409 120.400 -0.013 0.000 2.172 124 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 124 D C 1.739 178.041 176.300 0.003 0.000 0.999 124 D CA 2.056 56.047 54.000 -0.013 0.000 0.856 124 D CB 0.034 40.824 40.800 -0.017 0.000 0.934 124 D HN 0.481 nan 8.370 nan 0.000 0.453 125 S N 0.167 115.872 115.700 0.007 0.000 2.387 125 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 125 S C 1.975 176.592 174.600 0.028 0.000 1.026 125 S CA 0.874 59.083 58.200 0.015 0.000 0.972 125 S CB -0.161 63.045 63.200 0.010 0.000 0.814 125 S HN 0.045 nan 8.310 nan 0.000 0.477 126 Q N 1.515 121.333 119.800 0.031 0.000 2.119 126 Q HA 0.148 4.488 4.340 -0.000 0.000 0.201 126 Q C 1.894 177.945 176.000 0.086 0.000 0.972 126 Q CA 1.501 57.333 55.803 0.047 0.000 0.847 126 Q CB -0.670 28.093 28.738 0.041 0.000 0.903 126 Q HN 0.699 nan 8.270 nan 0.000 0.433 127 I N 0.486 121.111 120.570 0.091 0.000 2.286 127 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 127 I C 1.859 178.097 176.117 0.202 0.000 1.115 127 I CA 1.065 62.465 61.300 0.168 0.000 1.392 127 I CB -0.199 37.807 38.000 0.011 0.000 1.065 127 I HN 0.216 nan 8.210 nan 0.000 0.418 128 E N 0.947 121.208 120.200 0.101 0.000 2.152 128 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 128 E C 2.089 178.727 176.600 0.064 0.000 0.983 128 E CA 0.939 57.389 56.400 0.083 0.000 0.818 128 E CB -0.078 29.648 29.700 0.043 0.000 0.758 128 E HN 0.493 nan 8.360 nan 0.000 0.467 129 K N 0.631 121.062 120.400 0.051 0.000 2.025 129 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 129 K C 1.908 178.505 176.600 -0.005 0.000 1.049 129 K CA 0.839 57.141 56.287 0.024 0.000 0.933 129 K CB 0.035 32.550 32.500 0.025 0.000 0.714 129 K HN -0.042 nan 8.250 nan 0.000 0.438 130 E N 0.849 121.048 120.200 -0.002 0.000 2.204 130 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 130 E C 1.890 178.285 176.600 -0.340 0.000 0.990 130 E CA 0.813 57.126 56.400 -0.146 0.000 0.821 130 E CB -0.142 29.481 29.700 -0.129 0.000 0.750 130 E HN 0.231 nan 8.360 nan 0.000 0.477 131 R N 0.746 121.164 120.500 -0.137 0.000 2.083 131 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 131 R C 1.572 177.791 176.300 -0.136 0.000 1.137 131 R CA 1.649 57.681 56.100 -0.114 0.000 0.951 131 R CB 0.057 30.429 30.300 0.121 0.000 0.851 131 R HN 0.101 nan 8.270 nan 0.000 0.434 132 D N -0.413 119.941 120.400 -0.077 0.000 2.149 132 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 132 D C 1.933 178.187 176.300 -0.077 0.000 0.972 132 D CA 0.910 54.876 54.000 -0.057 0.000 0.835 132 D CB 0.018 40.803 40.800 -0.024 0.000 0.966 132 D HN 0.091 nan 8.370 nan 0.000 0.476 133 V N 1.612 121.463 119.914 -0.104 0.000 2.295 133 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 133 V C 2.575 178.598 176.094 -0.119 0.000 1.049 133 V CA 1.145 63.399 62.300 -0.077 0.000 1.024 133 V CB -0.345 31.456 31.823 -0.036 0.000 0.648 133 V HN 0.171 nan 8.190 nan 0.000 0.447 134 I N -0.476 119.909 120.570 -0.308 0.000 2.208 134 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 134 I C 2.344 178.393 176.117 -0.114 0.000 1.097 134 I CA 1.580 62.702 61.300 -0.295 0.000 1.363 134 I CB -0.359 37.313 38.000 -0.546 0.000 1.051 134 I HN 0.267 nan 8.210 nan 0.000 0.413 135 L N 0.008 121.167 121.223 -0.107 0.000 2.083 135 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 135 L C 2.629 179.483 176.870 -0.027 0.000 1.083 135 L CA 1.510 56.319 54.840 -0.052 0.000 0.752 135 L CB -0.558 41.477 42.059 -0.040 0.000 0.899 135 L HN 0.323 nan 8.230 nan 0.000 0.433 136 Q N -0.361 119.425 119.800 -0.024 0.000 2.167 136 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 136 Q C 2.046 178.053 176.000 0.010 0.000 0.970 136 Q CA 1.222 57.022 55.803 -0.004 0.000 0.855 136 Q CB -0.003 28.735 28.738 -0.000 0.000 0.911 136 Q HN 0.527 nan 8.270 nan 0.000 0.438 137 E N 0.494 120.708 120.200 0.023 0.000 2.150 137 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 137 E C 1.945 178.560 176.600 0.026 0.000 0.985 137 E CA 0.571 57.004 56.400 0.055 0.000 0.814 137 E CB 0.045 29.827 29.700 0.137 0.000 0.752 137 E HN 0.321 nan 8.360 nan 0.000 0.466 138 L N 0.829 122.054 121.223 0.004 0.000 2.046 138 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 138 L C 2.499 179.361 176.870 -0.013 0.000 1.077 138 L CA 1.257 56.085 54.840 -0.020 0.000 0.747 138 L CB -0.388 41.654 42.059 -0.028 0.000 0.896 138 L HN 0.189 nan 8.230 nan 0.000 0.432 139 Q N -0.116 119.682 119.800 -0.003 0.000 2.084 139 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 139 Q C 2.046 178.049 176.000 0.005 0.000 0.978 139 Q CA 1.506 57.311 55.803 0.003 0.000 0.844 139 Q CB -0.086 28.656 28.738 0.007 0.000 0.898 139 Q HN 0.596 nan 8.270 nan 0.000 0.426 140 E N 0.779 120.983 120.200 0.008 0.000 2.047 140 E HA -0.148 4.201 4.350 -0.000 0.000 0.191 140 E C 1.779 178.381 176.600 0.002 0.000 0.987 140 E CA 0.867 57.274 56.400 0.010 0.000 0.799 140 E CB -0.101 29.610 29.700 0.019 0.000 0.752 140 E HN 0.309 nan 8.360 nan 0.000 0.449 141 N N 1.349 120.045 118.700 -0.008 0.000 2.205 141 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 141 N C 1.172 176.659 175.510 -0.038 0.000 1.015 141 N CA 1.078 54.111 53.050 -0.028 0.000 0.862 141 N CB -0.290 38.167 38.487 -0.051 0.000 0.986 141 N HN 0.138 nan 8.380 nan 0.000 0.429 142 D N -0.660 119.723 120.400 -0.027 0.000 2.263 142 D HA -0.080 4.560 4.640 -0.000 0.000 0.208 142 D C 1.691 178.003 176.300 0.019 0.000 0.971 142 D CA 1.094 55.082 54.000 -0.019 0.000 0.867 142 D CB -0.331 40.472 40.800 0.005 0.000 0.929 142 D HN 0.460 nan 8.370 nan 0.000 0.492 143 T N -3.194 111.368 114.554 0.014 0.000 3.100 143 T HA 0.050 4.400 4.350 -0.000 0.000 0.253 143 T C 1.002 175.706 174.700 0.008 0.000 1.118 143 T CA -0.205 61.906 62.100 0.019 0.000 1.058 143 T CB 0.102 68.977 68.868 0.012 0.000 0.953 143 T HN -0.100 nan 8.240 nan 0.000 0.515 144 S N 1.127 116.826 115.700 -0.002 0.000 2.464 144 S HA 0.404 4.874 4.470 -0.000 0.000 0.313 144 S C 1.214 175.795 174.600 -0.033 0.000 1.078 144 S CA -0.749 57.443 58.200 -0.014 0.000 1.096 144 S CB -0.216 62.976 63.200 -0.013 0.000 1.032 144 S HN 0.406 nan 8.310 nan 0.000 0.498 145 M N 3.240 122.787 119.600 -0.088 0.000 2.202 145 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 145 M C 2.400 178.594 176.300 -0.177 0.000 1.063 145 M CA 1.420 56.623 55.300 -0.161 0.000 1.097 145 M CB -0.253 31.950 32.600 -0.663 0.000 1.382 145 M HN 0.644 nan 8.290 nan 0.000 0.413 146 R N 0.631 121.084 120.500 -0.078 0.000 2.066 146 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 146 R C 1.460 177.841 176.300 0.134 0.000 1.131 146 R CA 1.851 58.045 56.100 0.157 0.000 0.955 146 R CB -0.135 30.281 30.300 0.194 0.000 0.851 146 R HN 0.302 nan 8.270 nan 0.000 0.432 147 D N -0.046 120.372 120.400 0.030 0.000 2.144 147 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 147 D C 1.949 178.202 176.300 -0.079 0.000 0.984 147 D CA 0.919 54.915 54.000 -0.006 0.000 0.834 147 D CB -0.112 40.657 40.800 -0.052 0.000 0.955 147 D HN 0.085 nan 8.370 nan 0.000 0.465 148 V N 0.594 120.393 119.914 -0.192 0.000 2.261 148 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 148 V C 2.558 178.282 176.094 -0.616 0.000 1.047 148 V CA 1.071 63.064 62.300 -0.512 0.000 1.015 148 V CB -0.442 30.957 31.823 -0.706 0.000 0.642 148 V HN 0.070 nan 8.190 nan 0.000 0.446 149 V N -0.889 118.844 119.914 -0.301 0.000 2.407 149 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 149 V C 2.140 178.154 176.094 -0.134 0.000 1.055 149 V CA 2.150 64.356 62.300 -0.156 0.000 1.049 149 V CB -0.424 31.419 31.823 0.034 0.000 0.662 149 V HN 0.507 nan 8.190 nan 0.000 0.455 150 F N 0.425 120.347 119.950 -0.046 0.000 2.259 150 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 150 F C 2.307 178.190 175.800 0.138 0.000 1.088 150 F CA 1.525 59.541 58.000 0.026 0.000 1.358 150 F CB -0.419 38.545 39.000 -0.060 0.000 1.040 150 F HN 0.239 nan 8.300 nan 0.000 0.505 151 N N -0.873 117.911 118.700 0.140 0.000 2.244 151 N HA -0.176 4.564 4.740 -0.000 0.000 0.183 151 N C 1.788 177.437 175.510 0.232 0.000 1.016 151 N CA 1.022 54.137 53.050 0.108 0.000 0.866 151 N CB -0.458 38.009 38.487 -0.032 0.000 0.980 151 N HN 0.187 nan 8.380 nan 0.000 0.430 152 Y N 0.924 121.239 120.300 0.024 0.000 2.242 152 Y HA -0.038 4.512 4.550 -0.000 0.000 0.291 152 Y C 2.177 178.080 175.900 0.004 0.000 1.137 152 Y CA 0.088 58.181 58.100 -0.011 0.000 1.181 152 Y CB -0.919 37.509 38.460 -0.054 0.000 0.989 152 Y HN -0.009 nan 8.280 nan 0.000 0.527 153 L N -0.257 121.073 121.223 0.177 0.000 2.012 153 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 153 L C 2.112 178.994 176.870 0.020 0.000 1.073 153 L CA 2.043 56.911 54.840 0.048 0.000 0.748 153 L CB -0.890 41.151 42.059 -0.029 0.000 0.891 153 L HN 0.161 nan 8.230 nan 0.000 0.431 154 H N -0.799 118.337 119.070 0.110 0.000 2.389 154 H HA 0.041 4.597 4.556 -0.000 0.000 0.299 154 H C 2.182 177.580 175.328 0.115 0.000 1.081 154 H CA 1.410 57.574 56.048 0.193 0.000 1.345 154 H CB -0.401 29.509 29.762 0.248 0.000 1.393 154 H HN 0.489 nan 8.280 nan 0.000 0.520 155 A N -0.543 122.399 122.820 0.203 0.000 1.902 155 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 155 A C 2.441 180.023 177.584 -0.004 0.000 1.181 155 A CA 2.290 54.384 52.037 0.095 0.000 0.623 155 A CB -0.918 18.129 19.000 0.079 0.000 0.818 155 A HN 0.465 nan 8.150 nan 0.000 0.443 156 T N -1.363 113.153 114.554 -0.063 0.000 2.939 156 T HA 0.230 4.580 4.350 -0.000 0.000 0.254 156 T C 2.050 176.574 174.700 -0.293 0.000 1.041 156 T CA 1.427 63.434 62.100 -0.155 0.000 1.142 156 T CB -0.388 68.390 68.868 -0.150 0.000 0.874 156 T HN 0.490 nan 8.240 nan 0.000 0.452 157 A N 0.458 123.012 122.820 -0.444 0.000 1.902 157 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 157 A C 1.209 178.217 177.584 -0.960 0.000 1.181 157 A CA 1.226 52.682 52.037 -0.968 0.000 0.623 157 A CB -0.612 17.688 19.000 -1.167 0.000 0.818 157 A HN 0.569 nan 8.150 nan 0.000 0.443 158 F N 0.839 120.672 119.950 -0.195 0.000 2.850 158 F HA 0.201 4.728 4.527 -0.000 0.000 0.306 158 F C 0.761 176.516 175.800 -0.075 0.000 1.162 158 F CA -0.857 57.084 58.000 -0.099 0.000 1.327 158 F CB -0.417 38.566 39.000 -0.028 0.000 0.953 158 F HN 0.374 nan 8.300 nan 0.000 0.507 159 Q N -0.152 119.649 119.800 0.001 0.000 2.304 159 Q HA 0.285 4.625 4.340 -0.000 0.000 0.301 159 Q C 1.155 177.164 176.000 0.015 0.000 1.063 159 Q CA 0.823 56.621 55.803 -0.008 0.000 0.947 159 Q CB 0.394 29.093 28.738 -0.065 0.000 1.201 159 Q HN 0.557 nan 8.270 nan 0.000 0.389 160 G N 1.730 110.538 108.800 0.014 0.000 2.179 160 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 160 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 160 G C 0.175 175.089 174.900 0.023 0.000 0.977 160 G CA 0.423 45.530 45.100 0.013 0.000 0.641 160 G HN 1.236 nan 8.290 nan 0.000 0.533 161 T N -3.631 110.945 114.554 0.036 0.000 2.907 161 T HA 0.735 5.085 4.350 -0.000 0.000 0.290 161 T C -1.594 173.099 174.700 -0.013 0.000 1.066 161 T CA -0.970 61.140 62.100 0.017 0.000 1.012 161 T CB 2.754 71.642 68.868 0.033 0.000 1.184 161 T HN -0.143 nan 8.240 nan 0.000 0.522 162 P HA 0.123 nan 4.420 nan 0.000 0.220 162 P C 1.489 178.714 177.300 -0.126 0.000 1.148 162 P CA 0.587 63.638 63.100 -0.081 0.000 0.803 162 P CB 0.012 31.648 31.700 -0.106 0.000 0.782 163 L N -1.495 119.614 121.223 -0.190 0.000 2.465 163 L HA -0.033 4.307 4.340 -0.000 0.000 0.224 163 L C 2.117 178.976 176.870 -0.019 0.000 1.145 163 L CA 0.621 55.286 54.840 -0.292 0.000 0.834 163 L CB -0.583 41.031 42.059 -0.742 0.000 0.944 163 L HN -0.013 nan 8.230 nan 0.000 0.451 164 A N -0.912 121.949 122.820 0.070 0.000 2.067 164 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 164 A C 1.129 178.753 177.584 0.066 0.000 1.156 164 A CA 0.273 52.392 52.037 0.137 0.000 0.683 164 A CB -0.158 18.899 19.000 0.095 0.000 0.808 164 A HN 0.383 nan 8.150 nan 0.000 0.455 165 Q N 1.043 120.844 119.800 0.003 0.000 2.392 165 Q HA 0.336 4.676 4.340 -0.000 0.000 0.262 165 Q C 0.421 176.387 176.000 -0.057 0.000 1.003 165 Q CA 0.069 55.858 55.803 -0.024 0.000 0.888 165 Q CB 0.733 29.450 28.738 -0.035 0.000 1.260 165 Q HN 0.577 nan 8.270 nan 0.000 0.435 166 S N 0.216 115.878 115.700 -0.062 0.000 2.632 166 S HA 0.182 4.652 4.470 -0.000 0.000 0.267 166 S C 0.949 175.474 174.600 -0.125 0.000 1.276 166 S CA -0.891 57.245 58.200 -0.107 0.000 0.998 166 S CB 1.040 64.178 63.200 -0.102 0.000 0.953 166 S HN 0.435 nan 8.310 nan 0.000 0.547 167 V N 1.485 121.299 119.914 -0.166 0.000 2.379 167 V HA -0.070 4.050 4.120 -0.000 0.000 0.245 167 V C 2.408 178.366 176.094 -0.228 0.000 1.044 167 V CA 1.971 64.177 62.300 -0.157 0.000 1.036 167 V CB -1.197 30.534 31.823 -0.153 0.000 0.664 167 V HN 0.879 nan 8.190 nan 0.000 0.453 168 E N 0.344 120.304 120.200 -0.399 0.000 2.274 168 E HA 0.256 4.606 4.350 -0.000 0.000 0.194 168 E C 1.126 177.631 176.600 -0.158 0.000 0.996 168 E CA 0.734 56.839 56.400 -0.492 0.000 0.840 168 E CB -0.263 29.087 29.700 -0.582 0.000 0.772 168 E HN 0.640 nan 8.360 nan 0.000 0.491 169 G N 1.101 109.833 108.800 -0.113 0.000 2.781 169 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.683 169 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.683 169 G C -2.590 172.286 174.900 -0.039 0.000 1.390 169 G CA -0.580 44.491 45.100 -0.048 0.000 0.850 169 G HN 0.028 nan 8.290 nan 0.000 0.557 170 P HA 0.251 nan 4.420 nan 0.000 0.274 170 P C 1.250 178.547 177.300 -0.004 0.000 1.231 170 P CA 0.446 63.539 63.100 -0.011 0.000 0.790 170 P CB 1.304 33.001 31.700 -0.005 0.000 0.951 171 S N 0.747 116.444 115.700 -0.005 0.000 2.400 171 S HA -0.219 4.251 4.470 -0.000 0.000 0.232 171 S C 1.730 176.336 174.600 0.011 0.000 1.025 171 S CA 1.374 59.574 58.200 -0.000 0.000 0.993 171 S CB -0.801 62.397 63.200 -0.003 0.000 0.808 171 S HN 0.474 nan 8.310 nan 0.000 0.478 172 E N 2.042 122.248 120.200 0.010 0.000 2.204 172 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 172 E C 1.714 178.328 176.600 0.022 0.000 0.989 172 E CA 1.024 57.432 56.400 0.014 0.000 0.824 172 E CB -0.489 29.216 29.700 0.008 0.000 0.756 172 E HN 0.544 nan 8.360 nan 0.000 0.477 173 N N -0.779 117.936 118.700 0.025 0.000 2.216 173 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 173 N C 1.611 177.166 175.510 0.074 0.000 1.017 173 N CA 1.089 54.161 53.050 0.036 0.000 0.861 173 N CB -0.128 38.377 38.487 0.030 0.000 0.986 173 N HN 0.045 nan 8.380 nan 0.000 0.428 174 V N 1.164 121.127 119.914 0.082 0.000 2.407 174 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 174 V C 2.067 178.251 176.094 0.150 0.000 1.055 174 V CA 1.501 63.882 62.300 0.135 0.000 1.049 174 V CB -0.355 31.489 31.823 0.035 0.000 0.662 174 V HN 0.303 nan 8.190 nan 0.000 0.455 175 R N 0.021 120.567 120.500 0.077 0.000 2.148 175 R HA -0.043 4.296 4.340 -0.000 0.000 0.223 175 R C 2.035 178.366 176.300 0.051 0.000 1.088 175 R CA 0.930 57.066 56.100 0.060 0.000 0.985 175 R CB -0.128 30.191 30.300 0.031 0.000 0.880 175 R HN 0.484 nan 8.270 nan 0.000 0.451 176 K N -0.012 120.413 120.400 0.041 0.000 2.367 176 K HA 0.199 4.519 4.320 -0.000 0.000 0.195 176 K C 0.218 176.807 176.600 -0.017 0.000 1.060 176 K CA -0.190 56.104 56.287 0.012 0.000 1.022 176 K CB 0.525 33.029 32.500 0.006 0.000 0.894 176 K HN 0.000 nan 8.250 nan 0.000 0.540 177 L N 2.901 124.111 121.223 -0.020 0.000 2.578 177 L HA -0.053 4.287 4.340 -0.000 0.000 0.279 177 L C 0.584 177.334 176.870 -0.200 0.000 1.227 177 L CA 0.025 54.795 54.840 -0.117 0.000 0.900 177 L CB 0.337 42.298 42.059 -0.164 0.000 1.144 177 L HN 0.192 nan 8.230 nan 0.000 0.496 178 S N 3.345 118.938 115.700 -0.178 0.000 2.704 178 S HA 0.394 4.864 4.470 -0.000 0.000 0.305 178 S C 0.786 175.265 174.600 -0.202 0.000 1.107 178 S CA -0.935 57.165 58.200 -0.167 0.000 0.993 178 S CB 1.909 65.053 63.200 -0.094 0.000 1.110 178 S HN 0.678 nan 8.310 nan 0.000 0.534 179 R N 0.309 120.709 120.500 -0.167 0.000 2.091 179 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 179 R C 2.282 178.518 176.300 -0.107 0.000 1.136 179 R CA 1.639 57.649 56.100 -0.150 0.000 0.959 179 R CB -1.117 29.122 30.300 -0.103 0.000 0.856 179 R HN 0.845 nan 8.270 nan 0.000 0.437 180 A N 1.405 124.177 122.820 -0.081 0.000 1.892 180 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 180 A C 1.709 179.266 177.584 -0.045 0.000 1.188 180 A CA 2.025 54.030 52.037 -0.053 0.000 0.631 180 A CB -0.673 18.302 19.000 -0.041 0.000 0.822 180 A HN 0.425 nan 8.150 nan 0.000 0.447 181 D N 0.040 120.404 120.400 -0.061 0.000 2.123 181 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 181 D C 2.016 178.305 176.300 -0.018 0.000 0.992 181 D CA 1.398 55.375 54.000 -0.039 0.000 0.833 181 D CB -0.338 40.419 40.800 -0.071 0.000 0.954 181 D HN 0.502 nan 8.370 nan 0.000 0.455 182 L N 0.771 121.944 121.223 -0.083 0.000 2.027 182 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 182 L C 2.809 179.683 176.870 0.007 0.000 1.074 182 L CA 1.620 56.426 54.840 -0.057 0.000 0.745 182 L CB -1.174 40.784 42.059 -0.168 0.000 0.898 182 L HN 0.114 nan 8.230 nan 0.000 0.433 183 T N -2.769 111.764 114.554 -0.035 0.000 2.759 183 T HA -0.266 4.084 4.350 -0.000 0.000 0.269 183 T C 1.648 176.338 174.700 -0.017 0.000 1.042 183 T CA 1.566 63.644 62.100 -0.036 0.000 1.140 183 T CB -0.307 68.535 68.868 -0.043 0.000 0.864 183 T HN 0.369 nan 8.240 nan 0.000 0.455 184 E N -0.043 120.162 120.200 0.008 0.000 2.031 184 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 184 E C 2.011 178.639 176.600 0.046 0.000 0.994 184 E CA 1.088 57.499 56.400 0.017 0.000 0.800 184 E CB -0.354 29.364 29.700 0.030 0.000 0.752 184 E HN 0.676 nan 8.360 nan 0.000 0.447 185 Y N 1.240 121.538 120.300 -0.003 0.000 2.114 185 Y HA -0.265 4.285 4.550 -0.000 0.000 0.282 185 Y C 1.919 177.860 175.900 0.069 0.000 1.165 185 Y CA 1.846 60.003 58.100 0.095 0.000 1.148 185 Y CB -0.335 38.165 38.460 0.066 0.000 0.972 185 Y HN 0.045 nan 8.280 nan 0.000 0.504 186 L N -0.176 120.999 121.223 -0.081 0.000 2.017 186 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 186 L C 2.871 179.634 176.870 -0.177 0.000 1.073 186 L CA 1.801 56.467 54.840 -0.290 0.000 0.745 186 L CB -0.977 40.929 42.059 -0.256 0.000 0.894 186 L HN 0.424 nan 8.230 nan 0.000 0.432 187 S N -0.381 115.252 115.700 -0.112 0.000 2.400 187 S HA -0.260 4.210 4.470 -0.000 0.000 0.232 187 S C 2.114 176.642 174.600 -0.121 0.000 1.025 187 S CA 1.212 59.363 58.200 -0.081 0.000 0.993 187 S CB -0.365 62.799 63.200 -0.061 0.000 0.808 187 S HN 0.342 nan 8.310 nan 0.000 0.478 188 R N -0.293 120.077 120.500 -0.216 0.000 2.075 188 R HA 0.071 4.411 4.340 -0.000 0.000 0.226 188 R C 2.352 178.342 176.300 -0.515 0.000 1.114 188 R CA 1.443 57.318 56.100 -0.375 0.000 0.972 188 R CB -0.135 29.866 30.300 -0.499 0.000 0.869 188 R HN 0.602 nan 8.270 nan 0.000 0.437 189 H N -2.075 116.867 119.070 -0.214 0.000 2.476 189 H HA 0.039 4.595 4.556 -0.000 0.000 0.292 189 H C 0.105 175.461 175.328 0.047 0.000 1.019 189 H CA 0.451 56.393 56.048 -0.176 0.000 1.330 189 H CB 0.225 29.739 29.762 -0.414 0.000 1.451 189 H HN 0.063 nan 8.280 nan 0.000 0.535 190 Y N 3.089 123.335 120.300 -0.090 0.000 2.623 190 Y HA 0.133 4.683 4.550 -0.000 0.000 0.341 190 Y C 0.445 176.337 175.900 -0.013 0.000 1.292 190 Y CA -0.434 57.652 58.100 -0.022 0.000 1.840 190 Y CB -0.465 37.999 38.460 0.006 0.000 1.865 190 Y HN -0.140 nan 8.280 nan 0.000 0.440 191 K N -0.168 120.283 120.400 0.085 0.000 2.267 191 K HA 0.600 4.920 4.320 -0.000 0.000 0.246 191 K C 0.881 177.505 176.600 0.041 0.000 0.954 191 K CA -0.338 55.979 56.287 0.051 0.000 0.824 191 K CB 1.982 34.491 32.500 0.015 0.000 1.167 191 K HN 0.300 nan 8.250 nan 0.000 0.431 192 A N 2.713 125.563 122.820 0.052 0.000 1.917 192 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 192 A C -0.809 176.786 177.584 0.018 0.000 1.182 192 A CA 1.641 53.706 52.037 0.046 0.000 0.633 192 A CB -1.272 17.763 19.000 0.059 0.000 0.819 192 A HN 0.516 nan 8.150 nan 0.000 0.448 193 P HA -0.078 nan 4.420 nan 0.000 0.228 193 P C 0.959 178.264 177.300 0.008 0.000 1.151 193 P CA 0.770 63.877 63.100 0.012 0.000 0.770 193 P CB 0.067 31.776 31.700 0.015 0.000 0.786 194 R N -1.713 118.787 120.500 -0.000 0.000 2.432 194 R HA 0.339 4.679 4.340 -0.000 0.000 0.260 194 R C 0.598 176.883 176.300 -0.026 0.000 0.935 194 R CA 0.228 56.322 56.100 -0.011 0.000 1.080 194 R CB 0.101 30.384 30.300 -0.029 0.000 1.155 194 R HN 0.336 nan 8.270 nan 0.000 0.531 195 M N 0.268 119.854 119.600 -0.023 0.000 2.662 195 M HA 0.438 4.918 4.480 -0.000 0.000 0.310 195 M C -0.803 175.482 176.300 -0.023 0.000 1.204 195 M CA -1.002 54.280 55.300 -0.030 0.000 0.891 195 M CB 3.016 35.591 32.600 -0.041 0.000 1.732 195 M HN -0.351 nan 8.290 nan 0.000 0.467 196 V N 2.500 122.416 119.914 0.004 0.000 2.569 196 V HA 0.397 4.517 4.120 -0.000 0.000 0.301 196 V C -1.275 174.833 176.094 0.023 0.000 1.044 196 V CA -0.735 61.565 62.300 0.000 0.000 0.874 196 V CB 2.068 33.897 31.823 0.011 0.000 1.002 196 V HN 0.667 nan 8.190 nan 0.000 0.424 197 L N 5.394 126.572 121.223 -0.076 0.000 2.255 197 L HA 0.874 5.214 4.340 -0.000 0.000 0.289 197 L C 0.231 177.104 176.870 0.004 0.000 1.046 197 L CA 0.273 55.059 54.840 -0.089 0.000 0.816 197 L CB 0.689 42.554 42.059 -0.323 0.000 1.197 197 L HN 0.787 nan 8.230 nan 0.000 0.427 198 A N 4.373 127.256 122.820 0.106 0.000 2.356 198 A HA 1.015 5.335 4.320 -0.000 0.000 0.323 198 A C -0.897 176.737 177.584 0.083 0.000 1.119 198 A CA -0.036 52.023 52.037 0.037 0.000 0.790 198 A CB 1.557 20.486 19.000 -0.118 0.000 1.273 198 A HN 1.208 nan 8.150 nan 0.000 0.452 199 A N -0.148 122.694 122.820 0.036 0.000 2.589 199 A HA 0.874 5.194 4.320 -0.000 0.000 0.296 199 A C -0.660 176.936 177.584 0.021 0.000 1.062 199 A CA 0.141 52.212 52.037 0.056 0.000 0.686 199 A CB 1.167 20.209 19.000 0.070 0.000 1.282 199 A HN 2.546 nan 8.150 nan 0.000 0.404 200 A N 0.496 123.328 122.820 0.021 0.000 2.486 200 A HA 1.044 5.364 4.320 -0.000 0.000 0.300 200 A C 0.204 177.799 177.584 0.017 0.000 1.048 200 A CA 0.260 52.298 52.037 0.002 0.000 0.696 200 A CB 1.239 20.221 19.000 -0.031 0.000 1.278 200 A HN 2.899 nan 8.150 nan 0.000 0.405 201 G N -0.109 108.700 108.800 0.015 0.000 2.278 201 G HA2 0.481 4.441 3.960 -0.000 0.000 0.265 201 G HA3 0.481 4.441 3.960 -0.000 0.000 0.265 201 G C 0.197 175.110 174.900 0.022 0.000 1.329 201 G CA 0.028 45.140 45.100 0.020 0.000 1.017 201 G HN 1.813 nan 8.290 nan 0.000 0.472 202 G N 0.621 109.436 108.800 0.025 0.000 2.865 202 G HA2 0.691 4.651 3.960 -0.000 0.000 0.292 202 G HA3 0.691 4.651 3.960 -0.000 0.000 0.292 202 G C -0.020 174.897 174.900 0.028 0.000 0.800 202 G CA 0.980 46.095 45.100 0.024 0.000 1.838 202 G HN 1.725 nan 8.290 nan 0.000 0.535 203 L N -2.086 119.156 121.223 0.031 0.000 2.671 203 L HA 0.771 5.111 4.340 -0.000 0.000 0.259 203 L C -0.862 176.033 176.870 0.041 0.000 1.021 203 L CA -1.307 53.554 54.840 0.036 0.000 0.871 203 L CB 1.518 43.602 42.059 0.041 0.000 1.472 203 L HN 0.128 nan 8.230 nan 0.000 0.410 204 E N -0.512 119.714 120.200 0.043 0.000 2.202 204 E HA 0.236 4.586 4.350 -0.000 0.000 0.272 204 E C -0.351 176.296 176.600 0.078 0.000 0.951 204 E CA -0.808 55.627 56.400 0.058 0.000 0.813 204 E CB 1.986 31.712 29.700 0.044 0.000 1.151 204 E HN 0.775 nan 8.360 nan 0.000 0.398 205 H N 3.830 122.902 119.070 0.003 0.000 2.319 205 H HA -0.173 4.382 4.556 -0.000 0.000 0.297 205 H C 2.074 177.405 175.328 0.006 0.000 1.097 205 H CA 2.600 58.649 56.048 0.001 0.000 1.285 205 H CB 0.272 30.030 29.762 -0.007 0.000 1.368 205 H HN 0.531 nan 8.280 nan 0.000 0.495 206 R N 0.160 120.653 120.500 -0.011 0.000 2.117 206 R HA -0.197 4.143 4.340 -0.000 0.000 0.243 206 R C 2.086 178.341 176.300 -0.075 0.000 1.143 206 R CA 1.975 58.037 56.100 -0.063 0.000 0.968 206 R CB -0.587 29.716 30.300 0.005 0.000 0.863 206 R HN 0.506 nan 8.270 nan 0.000 0.444 207 Q N 0.771 120.549 119.800 -0.037 0.000 2.079 207 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 207 Q C 2.257 178.240 176.000 -0.028 0.000 0.974 207 Q CA 1.222 57.014 55.803 -0.017 0.000 0.840 207 Q CB -0.195 28.548 28.738 0.009 0.000 0.898 207 Q HN 0.239 nan 8.270 nan 0.000 0.430 208 L N 0.885 122.075 121.223 -0.054 0.000 2.046 208 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 208 L C 2.082 178.892 176.870 -0.100 0.000 1.077 208 L CA 1.378 56.186 54.840 -0.053 0.000 0.747 208 L CB -0.613 41.413 42.059 -0.054 0.000 0.896 208 L HN 0.219 nan 8.230 nan 0.000 0.432 209 L N -0.542 120.543 121.223 -0.231 0.000 2.017 209 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 209 L C 2.173 178.993 176.870 -0.084 0.000 1.073 209 L CA 1.955 56.667 54.840 -0.212 0.000 0.745 209 L CB -1.096 40.774 42.059 -0.316 0.000 0.894 209 L HN 0.358 nan 8.230 nan 0.000 0.432 210 D N -0.687 119.676 120.400 -0.062 0.000 2.117 210 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 210 D C 2.282 178.584 176.300 0.003 0.000 0.982 210 D CA 1.467 55.450 54.000 -0.027 0.000 0.828 210 D CB 0.057 40.843 40.800 -0.023 0.000 0.967 210 D HN 0.378 nan 8.370 nan 0.000 0.464 211 L N 0.677 121.925 121.223 0.043 0.000 2.131 211 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 211 L C 2.582 179.587 176.870 0.224 0.000 1.092 211 L CA 0.926 55.852 54.840 0.144 0.000 0.759 211 L CB -0.273 41.899 42.059 0.189 0.000 0.903 211 L HN -0.037 nan 8.230 nan 0.000 0.435 212 A N -0.578 122.336 122.820 0.157 0.000 1.897 212 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 212 A C 2.221 179.924 177.584 0.198 0.000 1.181 212 A CA 1.266 53.433 52.037 0.216 0.000 0.620 212 A CB -0.385 18.620 19.000 0.009 0.000 0.821 212 A HN 0.397 nan 8.150 nan 0.000 0.443 213 Q N -0.544 119.301 119.800 0.075 0.000 2.084 213 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 213 Q C 2.197 178.204 176.000 0.012 0.000 0.978 213 Q CA 2.010 57.838 55.803 0.041 0.000 0.844 213 Q CB -0.168 28.570 28.738 0.001 0.000 0.898 213 Q HN 0.720 nan 8.270 nan 0.000 0.426 214 K N -0.436 119.931 120.400 -0.055 0.000 2.026 214 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 214 K C 1.574 177.993 176.600 -0.301 0.000 1.048 214 K CA 1.378 57.530 56.287 -0.225 0.000 0.929 214 K CB 0.104 32.370 32.500 -0.390 0.000 0.713 214 K HN 0.334 nan 8.250 nan 0.000 0.439 215 H N -1.989 117.117 119.070 0.060 0.000 2.654 215 H HA 0.080 4.636 4.556 -0.000 0.000 0.264 215 H C 0.750 175.963 175.328 -0.191 0.000 0.954 215 H CA 0.549 56.557 56.048 -0.066 0.000 1.199 215 H CB 0.473 30.168 29.762 -0.112 0.000 1.446 215 H HN 0.184 nan 8.280 nan 0.000 0.516 216 F N 0.068 120.073 119.950 0.091 0.000 2.682 216 F HA 0.161 4.688 4.527 -0.000 0.000 0.308 216 F C 2.152 177.970 175.800 0.030 0.000 1.093 216 F CA -0.036 58.000 58.000 0.060 0.000 1.244 216 F CB 0.531 39.565 39.000 0.056 0.000 1.052 216 F HN -0.110 nan 8.300 nan 0.000 0.573 217 S N 0.304 116.097 115.700 0.156 0.000 2.400 217 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 217 S C 2.456 177.094 174.600 0.063 0.000 1.025 217 S CA 1.471 59.724 58.200 0.089 0.000 0.993 217 S CB -0.801 62.424 63.200 0.043 0.000 0.808 217 S HN 0.533 nan 8.310 nan 0.000 0.478 218 G N 0.947 109.774 108.800 0.044 0.000 2.534 218 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.217 218 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.217 218 G C 0.428 175.352 174.900 0.040 0.000 1.128 218 G CA -0.082 45.034 45.100 0.026 0.000 0.784 218 G HN 0.359 nan 8.290 nan 0.000 0.542 219 L N 1.847 123.115 121.223 0.074 0.000 2.540 219 L HA 0.246 4.586 4.340 -0.000 0.000 0.276 219 L C 0.960 177.871 176.870 0.069 0.000 1.212 219 L CA -0.375 54.521 54.840 0.092 0.000 0.893 219 L CB 0.636 42.799 42.059 0.173 0.000 1.138 219 L HN 0.034 nan 8.230 nan 0.000 0.491 220 S N 2.857 118.589 115.700 0.053 0.000 2.560 220 S HA 0.429 4.898 4.470 -0.000 0.000 0.284 220 S C 0.856 175.478 174.600 0.036 0.000 1.327 220 S CA 0.158 58.379 58.200 0.036 0.000 1.055 220 S CB 0.503 63.717 63.200 0.023 0.000 0.868 220 S HN 0.906 nan 8.310 nan 0.000 0.506 221 G N 2.792 111.608 108.800 0.027 0.000 3.979 221 G HA2 0.264 4.224 3.960 -0.000 0.000 0.287 221 G HA3 0.264 4.224 3.960 -0.000 0.000 0.287 221 G C 0.617 175.526 174.900 0.015 0.000 1.011 221 G CA 0.009 45.123 45.100 0.023 0.000 0.818 221 G HN 0.678 nan 8.290 nan 0.000 0.470 222 T N -1.410 113.150 114.554 0.011 0.000 3.348 222 T HA 0.351 4.701 4.350 -0.000 0.000 0.233 222 T C 1.682 176.381 174.700 -0.001 0.000 0.960 222 T CA 1.978 64.081 62.100 0.006 0.000 1.343 222 T CB -0.525 68.346 68.868 0.004 0.000 1.068 222 T HN 1.172 nan 8.240 nan 0.000 0.410 223 Y N 1.735 122.032 120.300 -0.006 0.000 2.793 223 Y HA -0.338 4.212 4.550 -0.000 0.000 0.472 223 Y C 0.690 176.582 175.900 -0.014 0.000 1.181 223 Y CA 1.926 60.015 58.100 -0.018 0.000 2.680 223 Y CB -2.472 35.973 38.460 -0.026 0.000 1.139 223 Y HN 0.747 nan 8.280 nan 0.000 0.602 224 D N -2.598 117.796 120.400 -0.009 0.000 5.476 224 D HA 0.426 5.065 4.640 -0.000 0.000 0.370 224 D C 0.388 176.688 176.300 -0.000 0.000 1.871 224 D CA 0.933 54.930 54.000 -0.005 0.000 1.079 224 D CB -0.182 40.614 40.800 -0.008 0.000 1.480 224 D HN 1.883 nan 8.370 nan 0.000 0.693 225 E N 0.117 120.318 120.200 0.001 0.000 2.583 225 E HA 0.096 4.446 4.350 -0.000 0.000 0.204 225 E C 1.268 177.872 176.600 0.007 0.000 0.860 225 E CA 1.056 57.460 56.400 0.006 0.000 1.473 225 E CB -0.554 29.150 29.700 0.008 0.000 1.469 225 E HN 0.567 nan 8.360 nan 0.000 0.788 226 D N 0.404 120.806 120.400 0.004 0.000 2.317 226 D HA 0.240 4.880 4.640 -0.000 0.000 0.211 226 D C 1.111 177.412 176.300 0.002 0.000 0.966 226 D CA 1.037 55.040 54.000 0.005 0.000 0.876 226 D CB 0.339 41.141 40.800 0.004 0.000 0.927 226 D HN 0.479 nan 8.370 nan 0.000 0.519 227 A N 1.022 123.837 122.820 -0.008 0.000 3.154 227 A HA 0.410 4.729 4.320 -0.000 0.000 0.310 227 A C -0.343 177.220 177.584 -0.034 0.000 1.093 227 A CA -0.586 51.437 52.037 -0.024 0.000 1.006 227 A CB 0.415 19.391 19.000 -0.040 0.000 1.084 227 A HN 0.095 nan 8.150 nan 0.000 0.549 228 V N 2.342 122.253 119.914 -0.005 0.000 2.235 228 V HA 0.341 4.461 4.120 -0.000 0.000 0.266 228 V C -2.281 173.842 176.094 0.049 0.000 1.055 228 V CA -2.094 60.210 62.300 0.007 0.000 0.844 228 V CB 0.970 32.806 31.823 0.021 0.000 1.097 228 V HN 0.542 nan 8.190 nan 0.000 0.453 229 P HA 0.000 nan 4.420 nan 0.000 0.247 229 P C 0.035 177.494 177.300 0.264 0.000 1.141 229 P CA 0.841 64.054 63.100 0.188 0.000 0.858 229 P CB 0.111 31.978 31.700 0.278 0.000 0.804 230 T N 3.413 118.077 114.554 0.183 0.000 2.943 230 T HA 0.506 4.856 4.350 -0.000 0.000 0.284 230 T C -0.077 174.682 174.700 0.097 0.000 1.015 230 T CA -0.777 61.416 62.100 0.155 0.000 1.042 230 T CB 0.515 69.440 68.868 0.096 0.000 1.055 230 T HN 0.158 nan 8.240 nan 0.000 0.500 231 L N 3.180 124.429 121.223 0.043 0.000 2.289 231 L HA 0.462 4.802 4.340 -0.000 0.000 0.285 231 L C 0.414 177.269 176.870 -0.025 0.000 1.049 231 L CA -0.694 54.105 54.840 -0.068 0.000 0.804 231 L CB 1.764 43.733 42.059 -0.149 0.000 1.195 231 L HN 0.589 nan 8.230 nan 0.000 0.428 232 S N 2.956 118.633 115.700 -0.038 0.000 2.616 232 S HA 0.472 4.942 4.470 -0.000 0.000 0.277 232 S C -2.217 172.373 174.600 -0.016 0.000 1.234 232 S CA -1.050 57.145 58.200 -0.009 0.000 1.028 232 S CB 1.362 64.560 63.200 -0.003 0.000 0.988 232 S HN 0.397 nan 8.310 nan 0.000 0.522 233 P HA 0.226 nan 4.420 nan 0.000 0.269 233 P C -1.133 176.178 177.300 0.017 0.000 1.215 233 P CA -0.313 62.802 63.100 0.024 0.000 0.780 233 P CB 0.279 32.010 31.700 0.052 0.000 0.898 234 C N 2.691 122.002 119.300 0.018 0.000 2.298 234 C HA 0.391 4.851 4.460 -0.000 0.000 0.323 234 C C 0.690 175.792 174.990 0.186 0.000 1.284 234 C CA -0.611 58.428 59.018 0.036 0.000 1.577 234 C CB -0.081 27.582 27.740 -0.128 0.000 2.249 234 C HN 0.586 nan 8.230 nan 0.000 0.497 235 R N 2.276 122.888 120.500 0.185 0.000 2.537 235 R HA 0.252 4.592 4.340 -0.000 0.000 0.280 235 R C -0.879 175.625 176.300 0.340 0.000 1.058 235 R CA 0.035 56.268 56.100 0.222 0.000 1.057 235 R CB 0.381 30.761 30.300 0.134 0.000 0.973 235 R HN 0.682 nan 8.270 nan 0.000 0.438 236 F N 2.703 122.748 119.950 0.159 0.000 2.422 236 F HA 0.354 4.881 4.527 -0.000 0.000 0.333 236 F C -0.869 174.919 175.800 -0.019 0.000 1.095 236 F CA -0.147 57.877 58.000 0.041 0.000 1.038 236 F CB 1.909 40.924 39.000 0.024 0.000 1.156 236 F HN 0.399 nan 8.300 nan 0.000 0.483 237 T N 4.465 118.752 114.554 -0.445 0.000 2.840 237 T HA 0.461 4.811 4.350 -0.000 0.000 0.287 237 T C -0.033 174.481 174.700 -0.310 0.000 0.991 237 T CA -0.567 61.399 62.100 -0.223 0.000 0.964 237 T CB 1.261 70.012 68.868 -0.195 0.000 0.954 237 T HN 0.935 nan 8.240 nan 0.000 0.438 238 G N 2.608 111.413 108.800 0.008 0.000 2.335 238 G HA2 0.483 4.443 3.960 -0.000 0.000 0.268 238 G HA3 0.483 4.443 3.960 -0.000 0.000 0.268 238 G C 0.021 174.823 174.900 -0.164 0.000 1.228 238 G CA -0.178 44.979 45.100 0.095 0.000 0.968 238 G HN 0.910 nan 8.290 nan 0.000 0.459 239 S N 1.209 116.778 115.700 -0.217 0.000 2.703 239 S HA 0.664 5.134 4.470 -0.000 0.000 0.273 239 S C -1.121 173.344 174.600 -0.225 0.000 1.178 239 S CA -0.989 56.983 58.200 -0.380 0.000 0.838 239 S CB 2.005 65.040 63.200 -0.276 0.000 1.178 239 S HN 0.776 nan 8.310 nan 0.000 0.494 240 Q N -0.109 119.569 119.800 -0.203 0.000 2.345 240 Q HA 0.749 5.089 4.340 -0.000 0.000 0.275 240 Q C -2.062 173.899 176.000 -0.065 0.000 1.063 240 Q CA -0.761 55.021 55.803 -0.036 0.000 0.819 240 Q CB 2.136 30.921 28.738 0.078 0.000 1.356 240 Q HN 0.823 nan 8.270 nan 0.000 0.418 241 I N 3.057 123.604 120.570 -0.038 0.000 2.468 241 I HA 0.521 4.691 4.170 -0.000 0.000 0.285 241 I C -1.685 174.421 176.117 -0.019 0.000 1.039 241 I CA -0.580 60.665 61.300 -0.091 0.000 1.074 241 I CB 1.022 38.911 38.000 -0.186 0.000 1.228 241 I HN 0.739 nan 8.210 nan 0.000 0.436 242 C N 6.141 125.438 119.300 -0.005 0.000 2.316 242 C HA 0.357 4.817 4.460 -0.000 0.000 0.324 242 C C -0.131 174.937 174.990 0.131 0.000 1.226 242 C CA -0.506 58.565 59.018 0.088 0.000 1.450 242 C CB 0.010 27.801 27.740 0.086 0.000 2.123 242 C HN 0.716 nan 8.230 nan 0.000 0.454 243 H N 2.897 122.044 119.070 0.129 0.000 2.724 243 H HA 0.398 4.954 4.556 -0.000 0.000 0.278 243 H C 0.414 175.917 175.328 0.291 0.000 1.159 243 H CA -0.513 55.650 56.048 0.193 0.000 1.254 243 H CB 0.190 30.120 29.762 0.279 0.000 1.412 243 H HN 0.654 nan 8.280 nan 0.000 0.488 244 R N 3.428 124.173 120.500 0.409 0.000 2.347 244 R HA 0.077 4.417 4.340 -0.000 0.000 0.304 244 R C -0.697 175.771 176.300 0.281 0.000 1.072 244 R CA -0.081 56.182 56.100 0.271 0.000 0.980 244 R CB 0.514 30.909 30.300 0.158 0.000 0.986 244 R HN 0.564 nan 8.270 nan 0.000 0.448 245 E N 3.927 124.206 120.200 0.133 0.000 2.768 245 E HA 0.081 4.431 4.350 -0.000 0.000 0.290 245 E C -0.861 175.716 176.600 -0.039 0.000 1.100 245 E CA -0.303 56.125 56.400 0.047 0.000 0.768 245 E CB 0.886 30.555 29.700 -0.052 0.000 1.501 245 E HN 0.653 nan 8.360 nan 0.000 0.384 246 D N 1.174 121.566 120.400 -0.013 0.000 2.384 246 D HA -0.066 4.574 4.640 -0.000 0.000 0.222 246 D C 1.575 177.832 176.300 -0.071 0.000 0.976 246 D CA 0.903 54.873 54.000 -0.049 0.000 0.915 246 D CB 0.167 40.943 40.800 -0.040 0.000 0.896 246 D HN 0.582 nan 8.370 nan 0.000 0.523 247 G N -0.273 108.491 108.800 -0.060 0.000 2.572 247 G HA2 0.012 3.972 3.960 -0.000 0.000 0.216 247 G HA3 0.012 3.972 3.960 -0.000 0.000 0.216 247 G C 0.711 175.560 174.900 -0.085 0.000 1.133 247 G CA -0.150 44.914 45.100 -0.060 0.000 0.791 247 G HN 0.215 nan 8.290 nan 0.000 0.538 248 L N 1.488 122.633 121.223 -0.130 0.000 2.349 248 L HA 0.219 4.559 4.340 -0.000 0.000 0.275 248 L C -0.745 176.062 176.870 -0.104 0.000 1.115 248 L CA -1.683 53.063 54.840 -0.157 0.000 0.820 248 L CB 1.520 43.395 42.059 -0.307 0.000 1.135 248 L HN -0.019 nan 8.230 nan 0.000 0.445 249 P HA -0.069 nan 4.420 nan 0.000 0.218 249 P C 0.088 177.392 177.300 0.006 0.000 1.149 249 P CA 1.209 64.292 63.100 -0.028 0.000 0.817 249 P CB 0.557 32.251 31.700 -0.010 0.000 0.785 250 L N -1.153 120.081 121.223 0.019 0.000 2.388 250 L HA 0.660 5.000 4.340 -0.000 0.000 0.264 250 L C -0.089 176.834 176.870 0.088 0.000 0.998 250 L CA -1.440 53.440 54.840 0.067 0.000 0.817 250 L CB 2.122 44.233 42.059 0.086 0.000 1.338 250 L HN -0.216 nan 8.230 nan 0.000 0.414 251 A N 0.832 123.712 122.820 0.099 0.000 2.304 251 A HA 0.564 4.884 4.320 -0.000 0.000 0.301 251 A C -0.843 176.817 177.584 0.127 0.000 1.132 251 A CA -0.264 51.836 52.037 0.105 0.000 0.819 251 A CB 0.323 19.385 19.000 0.104 0.000 1.094 251 A HN 0.755 nan 8.150 nan 0.000 0.492 252 H N 0.616 119.675 119.070 -0.018 0.000 2.529 252 H HA 0.561 5.117 4.556 -0.000 0.000 0.348 252 H C -1.324 173.931 175.328 -0.122 0.000 1.079 252 H CA -0.466 55.559 56.048 -0.037 0.000 1.198 252 H CB 1.954 31.804 29.762 0.148 0.000 1.521 252 H HN 0.406 nan 8.280 nan 0.000 0.514 253 V N 1.985 121.683 119.914 -0.360 0.000 2.760 253 V HA 0.580 4.700 4.120 -0.000 0.000 0.309 253 V C -0.589 175.271 176.094 -0.390 0.000 1.077 253 V CA -0.779 61.249 62.300 -0.454 0.000 0.910 253 V CB 1.769 33.049 31.823 -0.904 0.000 1.008 253 V HN 0.893 nan 8.190 nan 0.000 0.424 254 A N 5.157 127.901 122.820 -0.126 0.000 2.374 254 A HA 0.940 5.260 4.320 -0.000 0.000 0.305 254 A C -1.161 176.481 177.584 0.097 0.000 1.053 254 A CA -0.494 51.547 52.037 0.005 0.000 0.726 254 A CB 1.360 20.221 19.000 -0.231 0.000 1.229 254 A HN 0.967 nan 8.150 nan 0.000 0.431 255 I N 1.472 122.185 120.570 0.239 0.000 2.686 255 I HA 0.833 5.003 4.170 -0.000 0.000 0.295 255 I C -0.565 175.768 176.117 0.360 0.000 1.114 255 I CA -0.534 60.938 61.300 0.288 0.000 1.038 255 I CB 1.991 40.179 38.000 0.315 0.000 1.238 255 I HN 1.013 nan 8.210 nan 0.000 0.420 256 A N 6.224 129.227 122.820 0.305 0.000 2.604 256 A HA 0.716 5.036 4.320 -0.000 0.000 0.295 256 A C -1.368 176.336 177.584 0.199 0.000 1.067 256 A CA -0.431 51.745 52.037 0.232 0.000 0.683 256 A CB 1.492 20.708 19.000 0.359 0.000 1.281 256 A HN 0.882 nan 8.150 nan 0.000 0.407 257 V N -1.150 118.745 119.914 -0.033 0.000 3.093 257 V HA 0.736 4.856 4.120 -0.000 0.000 0.320 257 V C 0.249 176.093 176.094 -0.417 0.000 1.093 257 V CA -0.757 61.424 62.300 -0.198 0.000 1.016 257 V CB 1.415 33.021 31.823 -0.362 0.000 1.096 257 V HN 1.022 nan 8.190 nan 0.000 0.452 258 E N 0.872 120.498 120.200 -0.957 0.000 2.324 258 E HA 0.458 4.808 4.350 -0.000 0.000 0.271 258 E C 0.320 176.718 176.600 -0.337 0.000 1.028 258 E CA 0.074 55.964 56.400 -0.849 0.000 0.890 258 E CB 0.832 29.851 29.700 -1.136 0.000 1.004 258 E HN 1.094 nan 8.360 nan 0.000 0.431 259 G N 3.906 112.590 108.800 -0.194 0.000 2.528 259 G HA2 0.205 4.165 3.960 -0.000 0.000 0.289 259 G HA3 0.205 4.165 3.960 -0.000 0.000 0.289 259 G C -1.615 173.188 174.900 -0.163 0.000 1.192 259 G CA -0.973 43.964 45.100 -0.272 0.000 0.921 259 G HN 0.541 nan 8.290 nan 0.000 0.512 260 P HA 0.134 nan 4.420 nan 0.000 0.222 260 P C 0.825 178.153 177.300 0.048 0.000 1.153 260 P CA 1.310 64.366 63.100 -0.073 0.000 0.798 260 P CB 0.386 31.931 31.700 -0.258 0.000 0.796 261 G N -0.819 107.978 108.800 -0.005 0.000 2.587 261 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 261 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 261 G C -0.010 174.978 174.900 0.148 0.000 1.236 261 G CA -0.431 44.699 45.100 0.050 0.000 0.820 261 G HN 0.004 nan 8.290 nan 0.000 0.645 262 W N 0.684 122.075 121.300 0.151 0.000 2.280 262 W HA -0.152 4.508 4.660 -0.000 0.000 0.332 262 W C 2.975 179.692 176.519 0.330 0.000 1.300 262 W CA 3.017 60.485 57.345 0.205 0.000 1.274 262 W CB -0.482 29.059 29.460 0.134 0.000 1.141 262 W HN 1.129 nan 8.180 nan 0.000 0.474 263 A N -1.546 121.611 122.820 0.561 0.000 2.070 263 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 263 A C 0.925 178.677 177.584 0.280 0.000 1.159 263 A CA 0.849 53.135 52.037 0.416 0.000 0.656 263 A CB -0.914 18.260 19.000 0.290 0.000 0.800 263 A HN 0.299 nan 8.150 nan 0.000 0.453 264 H N 0.060 119.257 119.070 0.212 0.000 2.803 264 H HA 0.139 4.695 4.556 -0.000 0.000 0.330 264 H C -1.730 173.674 175.328 0.127 0.000 1.057 264 H CA -1.495 54.639 56.048 0.144 0.000 1.458 264 H CB 1.189 31.025 29.762 0.123 0.000 1.470 264 H HN 0.034 nan 8.280 nan 0.000 0.560 265 P HA -0.116 nan 4.420 nan 0.000 0.219 265 P C 0.870 178.338 177.300 0.279 0.000 1.146 265 P CA 0.923 64.130 63.100 0.178 0.000 0.808 265 P CB 0.415 32.151 31.700 0.062 0.000 0.779 266 D N -1.265 119.420 120.400 0.475 0.000 2.263 266 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 266 D C 1.600 177.945 176.300 0.074 0.000 0.971 266 D CA 0.680 54.814 54.000 0.223 0.000 0.867 266 D CB -0.710 40.147 40.800 0.095 0.000 0.929 266 D HN 0.169 nan 8.370 nan 0.000 0.492 267 N N 0.190 118.950 118.700 0.100 0.000 2.272 267 N HA -0.109 4.631 4.740 -0.000 0.000 0.185 267 N C 1.891 177.454 175.510 0.087 0.000 1.014 267 N CA 0.419 53.499 53.050 0.050 0.000 0.870 267 N CB 0.036 38.602 38.487 0.131 0.000 0.975 267 N HN 0.142 nan 8.380 nan 0.000 0.433 268 V N 1.580 121.585 119.914 0.151 0.000 2.270 268 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 268 V C 2.500 178.656 176.094 0.103 0.000 1.043 268 V CA 1.797 64.188 62.300 0.151 0.000 1.014 268 V CB -0.907 31.042 31.823 0.209 0.000 0.645 268 V HN 0.263 nan 8.190 nan 0.000 0.447 269 A N -0.342 122.538 122.820 0.099 0.000 1.933 269 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 269 A C 2.214 179.842 177.584 0.073 0.000 1.175 269 A CA 1.712 53.802 52.037 0.088 0.000 0.628 269 A CB -0.555 18.503 19.000 0.097 0.000 0.814 269 A HN 0.507 nan 8.150 nan 0.000 0.444 270 L N -0.799 120.445 121.223 0.034 0.000 2.093 270 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 270 L C 2.808 179.703 176.870 0.042 0.000 1.085 270 L CA 1.029 55.872 54.840 0.004 0.000 0.755 270 L CB -0.450 41.523 42.059 -0.143 0.000 0.904 270 L HN 0.402 nan 8.230 nan 0.000 0.435 271 Q N -0.516 119.308 119.800 0.040 0.000 2.167 271 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 271 Q C 2.412 178.453 176.000 0.067 0.000 0.970 271 Q CA 1.149 56.982 55.803 0.049 0.000 0.855 271 Q CB -0.269 28.485 28.738 0.028 0.000 0.911 271 Q HN 0.389 nan 8.270 nan 0.000 0.438 272 V N 1.137 121.093 119.914 0.070 0.000 2.358 272 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 272 V C 2.383 178.527 176.094 0.083 0.000 1.047 272 V CA 1.739 64.082 62.300 0.072 0.000 1.035 272 V CB -1.013 30.852 31.823 0.070 0.000 0.658 272 V HN 0.302 nan 8.190 nan 0.000 0.452 273 A N 0.248 123.127 122.820 0.100 0.000 1.902 273 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 273 A C 2.035 179.701 177.584 0.137 0.000 1.181 273 A CA 2.051 54.160 52.037 0.121 0.000 0.623 273 A CB -0.675 18.423 19.000 0.162 0.000 0.818 273 A HN 0.563 nan 8.150 nan 0.000 0.443 274 N N 0.231 119.020 118.700 0.148 0.000 2.309 274 N HA -0.032 4.708 4.740 -0.000 0.000 0.182 274 N C 1.712 177.316 175.510 0.157 0.000 1.018 274 N CA 1.308 54.461 53.050 0.172 0.000 0.876 274 N CB -0.425 38.160 38.487 0.162 0.000 0.972 274 N HN 0.468 nan 8.380 nan 0.000 0.434 275 A N 0.451 123.344 122.820 0.121 0.000 1.968 275 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 275 A C 2.227 179.858 177.584 0.079 0.000 1.169 275 A CA 0.586 52.686 52.037 0.103 0.000 0.638 275 A CB -0.415 18.632 19.000 0.079 0.000 0.812 275 A HN 0.203 nan 8.150 nan 0.000 0.446 276 I N -0.468 120.149 120.570 0.077 0.000 2.202 276 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 276 I C 2.242 178.394 176.117 0.060 0.000 1.091 276 I CA 1.310 62.644 61.300 0.056 0.000 1.368 276 I CB -0.257 37.774 38.000 0.051 0.000 1.058 276 I HN 0.281 nan 8.210 nan 0.000 0.410 277 I N -0.037 120.585 120.570 0.086 0.000 2.286 277 I HA -0.057 4.113 4.170 -0.000 0.000 0.245 277 I C 1.630 177.865 176.117 0.197 0.000 1.104 277 I CA 0.895 62.250 61.300 0.091 0.000 1.397 277 I CB -0.769 37.274 38.000 0.071 0.000 1.072 277 I HN 0.468 nan 8.210 nan 0.000 0.417 278 G N 0.725 109.638 108.800 0.189 0.000 2.539 278 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.256 278 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.256 278 G C -0.314 174.731 174.900 0.243 0.000 1.233 278 G CA 0.392 45.565 45.100 0.122 0.000 0.936 278 G HN 0.717 nan 8.290 nan 0.000 0.571 279 H N -2.484 116.627 119.070 0.069 0.000 2.977 279 H HA 0.841 5.396 4.556 -0.000 0.000 0.350 279 H C -0.795 174.186 175.328 -0.580 0.000 1.238 279 H CA -0.721 55.156 56.048 -0.286 0.000 1.124 279 H CB 1.726 31.483 29.762 -0.009 0.000 1.866 279 H HN 1.647 nan 8.280 nan 0.000 0.550 280 Y N 0.531 120.225 120.300 -1.010 0.000 2.620 280 Y HA 0.414 4.964 4.550 -0.000 0.000 0.331 280 Y C -2.391 172.902 175.900 -1.011 0.000 1.173 280 Y CA -0.670 56.692 58.100 -1.230 0.000 1.076 280 Y CB 1.957 39.776 38.460 -1.068 0.000 1.336 280 Y HN 1.220 nan 8.280 nan 0.000 0.459 281 D N 0.822 119.867 120.400 -2.257 0.000 2.623 281 D HA 0.195 4.835 4.640 -0.000 0.000 0.241 281 D C 0.515 176.030 176.300 -1.309 0.000 1.241 281 D CA -0.173 53.049 54.000 -1.297 0.000 0.788 281 D CB 0.662 41.116 40.800 -0.578 0.000 1.413 281 D HN 0.820 nan 8.370 nan 0.000 0.429 282 C N -0.082 118.861 119.300 -0.595 0.000 2.399 282 C HA -0.038 4.422 4.460 -0.000 0.000 0.296 282 C C 1.875 176.773 174.990 -0.153 0.000 1.415 282 C CA 1.265 60.122 59.018 -0.270 0.000 1.798 282 C CB -2.150 25.539 27.740 -0.084 0.000 1.802 282 C HN 0.726 nan 8.230 nan 0.000 0.549 283 T N -5.188 109.289 114.554 -0.129 0.000 3.086 283 T HA 0.190 4.540 4.350 -0.000 0.000 0.250 283 T C 0.137 174.915 174.700 0.130 0.000 1.074 283 T CA -0.116 61.995 62.100 0.018 0.000 0.988 283 T CB -0.516 68.374 68.868 0.038 0.000 0.988 283 T HN 0.461 nan 8.240 nan 0.000 0.530 284 Y N 2.070 122.257 120.300 -0.189 0.000 2.526 284 Y HA 0.508 5.058 4.550 -0.000 0.000 0.330 284 Y C 1.749 177.638 175.900 -0.018 0.000 1.156 284 Y CA -0.712 57.328 58.100 -0.101 0.000 1.419 284 Y CB 0.510 38.899 38.460 -0.120 0.000 1.250 284 Y HN 0.198 nan 8.280 nan 0.000 0.540 285 G N 2.064 110.926 108.800 0.104 0.000 2.534 285 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 285 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 285 G C 1.691 176.641 174.900 0.084 0.000 1.128 285 G CA 0.645 45.787 45.100 0.070 0.000 0.784 285 G HN 0.889 nan 8.290 nan 0.000 0.542 286 G N 0.485 109.358 108.800 0.122 0.000 2.408 286 G HA2 0.257 4.217 3.960 -0.000 0.000 0.217 286 G HA3 0.257 4.217 3.960 -0.000 0.000 0.217 286 G C 1.491 176.437 174.900 0.076 0.000 1.150 286 G CA 0.929 46.100 45.100 0.118 0.000 0.776 286 G HN 1.161 nan 8.290 nan 0.000 0.542 287 G N 0.429 109.308 108.800 0.132 0.000 2.651 287 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.315 287 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.315 287 G C 1.588 176.461 174.900 -0.044 0.000 1.258 287 G CA 2.005 47.136 45.100 0.052 0.000 1.002 287 G HN 1.364 nan 8.290 nan 0.000 0.551 288 A N -0.979 121.739 122.820 -0.170 0.000 2.125 288 A HA 0.107 4.427 4.320 -0.000 0.000 0.219 288 A C 1.822 179.384 177.584 -0.037 0.000 1.156 288 A CA 2.205 54.149 52.037 -0.155 0.000 0.671 288 A CB -0.549 18.330 19.000 -0.202 0.000 0.794 288 A HN 0.833 nan 8.150 nan 0.000 0.459 289 H N -1.323 117.757 119.070 0.018 0.000 2.551 289 H HA 0.337 4.893 4.556 -0.000 0.000 0.271 289 H C -0.036 175.303 175.328 0.019 0.000 0.984 289 H CA -0.755 55.302 56.048 0.014 0.000 1.164 289 H CB 0.124 29.896 29.762 0.017 0.000 1.437 289 H HN 0.315 nan 8.280 nan 0.000 0.550 290 L N 0.959 122.256 121.223 0.124 0.000 2.506 290 L HA -0.093 4.247 4.340 -0.000 0.000 0.281 290 L C 1.268 178.176 176.870 0.064 0.000 1.228 290 L CA -0.070 54.828 54.840 0.096 0.000 0.850 290 L CB 0.753 42.873 42.059 0.101 0.000 1.110 290 L HN 0.245 nan 8.230 nan 0.000 0.496 291 S N 0.382 116.112 115.700 0.049 0.000 2.383 291 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 291 S C 0.971 175.582 174.600 0.018 0.000 1.026 291 S CA 0.734 58.951 58.200 0.028 0.000 0.981 291 S CB -0.031 63.181 63.200 0.020 0.000 0.818 291 S HN 0.738 nan 8.310 nan 0.000 0.472 292 S N 2.302 118.018 115.700 0.027 0.000 2.498 292 S HA 0.145 4.615 4.470 -0.000 0.000 0.281 292 S C -1.831 172.766 174.600 -0.006 0.000 1.265 292 S CA -1.493 56.721 58.200 0.024 0.000 1.071 292 S CB 0.867 64.113 63.200 0.077 0.000 0.894 292 S HN -0.031 nan 8.310 nan 0.000 0.491 293 P HA -0.101 nan 4.420 nan 0.000 0.215 293 P C 1.567 178.798 177.300 -0.115 0.000 1.153 293 P CA 0.452 63.507 63.100 -0.074 0.000 0.853 293 P CB 0.061 31.707 31.700 -0.089 0.000 0.788 294 L N -0.240 120.891 121.223 -0.153 0.000 2.046 294 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 294 L C 2.196 178.979 176.870 -0.144 0.000 1.077 294 L CA 2.131 56.811 54.840 -0.267 0.000 0.747 294 L CB -1.586 40.177 42.059 -0.494 0.000 0.896 294 L HN -0.118 nan 8.230 nan 0.000 0.432 295 A N -0.905 121.950 122.820 0.058 0.000 1.877 295 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 295 A C 2.467 179.903 177.584 -0.246 0.000 1.186 295 A CA 2.198 54.235 52.037 -0.000 0.000 0.620 295 A CB -1.131 17.923 19.000 0.090 0.000 0.822 295 A HN 0.662 nan 8.150 nan 0.000 0.443 296 S N -0.269 115.355 115.700 -0.127 0.000 2.406 296 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 296 S C 1.778 176.287 174.600 -0.152 0.000 1.020 296 S CA 1.196 59.322 58.200 -0.122 0.000 0.965 296 S CB -0.454 62.718 63.200 -0.046 0.000 0.798 296 S HN 0.322 nan 8.310 nan 0.000 0.488 297 I N 2.976 123.453 120.570 -0.154 0.000 2.252 297 I HA -0.024 4.145 4.170 -0.000 0.000 0.245 297 I C 3.054 179.059 176.117 -0.187 0.000 1.102 297 I CA 1.127 62.337 61.300 -0.149 0.000 1.385 297 I CB -1.994 35.918 38.000 -0.148 0.000 1.064 297 I HN 0.413 nan 8.210 nan 0.000 0.414 298 A N 0.943 123.610 122.820 -0.255 0.000 1.902 298 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 298 A C 2.571 179.976 177.584 -0.297 0.000 1.181 298 A CA 2.054 53.922 52.037 -0.282 0.000 0.623 298 A CB -0.746 18.067 19.000 -0.311 0.000 0.818 298 A HN 0.412 nan 8.150 nan 0.000 0.443 299 A N -0.375 122.193 122.820 -0.419 0.000 1.873 299 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 299 A C 2.484 180.007 177.584 -0.102 0.000 1.186 299 A CA 2.512 54.406 52.037 -0.240 0.000 0.616 299 A CB -1.382 17.490 19.000 -0.213 0.000 0.823 299 A HN 0.780 nan 8.150 nan 0.000 0.442 300 T N -2.264 112.222 114.554 -0.113 0.000 2.867 300 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 300 T C 1.301 175.959 174.700 -0.069 0.000 1.057 300 T CA 1.442 63.495 62.100 -0.078 0.000 1.136 300 T CB -0.423 68.401 68.868 -0.073 0.000 0.874 300 T HN 0.413 nan 8.240 nan 0.000 0.466 301 N N 1.085 119.734 118.700 -0.086 0.000 2.280 301 N HA 0.079 4.819 4.740 -0.000 0.000 0.192 301 N C -0.362 175.106 175.510 -0.071 0.000 1.109 301 N CA 0.044 53.046 53.050 -0.079 0.000 0.855 301 N CB 0.225 38.656 38.487 -0.094 0.000 0.974 301 N HN 0.338 nan 8.380 nan 0.000 0.482 302 K N 0.767 121.131 120.400 -0.060 0.000 3.148 302 K HA -0.169 4.151 4.320 -0.000 0.000 0.267 302 K C 0.853 177.427 176.600 -0.043 0.000 0.996 302 K CA 0.256 56.526 56.287 -0.030 0.000 0.737 302 K CB -2.064 30.425 32.500 -0.017 0.000 1.308 302 K HN 0.365 nan 8.250 nan 0.000 0.470 303 L N -1.372 119.804 121.223 -0.077 0.000 2.313 303 L HA -0.047 4.293 4.340 -0.000 0.000 0.214 303 L C 1.410 178.235 176.870 -0.076 0.000 1.119 303 L CA 0.995 55.772 54.840 -0.104 0.000 0.809 303 L CB -0.070 41.888 42.059 -0.170 0.000 0.933 303 L HN 0.623 nan 8.230 nan 0.000 0.449 304 C N -4.478 114.821 119.300 -0.002 0.000 3.321 304 C HA 0.316 4.776 4.460 -0.000 0.000 0.329 304 C C 0.991 176.057 174.990 0.127 0.000 1.394 304 C CA -0.872 58.181 59.018 0.059 0.000 1.291 304 C CB 1.861 29.645 27.740 0.073 0.000 1.606 304 C HN 0.108 nan 8.230 nan 0.000 0.463 305 Q N 1.106 120.959 119.800 0.088 0.000 2.250 305 Q HA 0.210 4.550 4.340 -0.000 0.000 0.200 305 Q C 0.887 176.892 176.000 0.009 0.000 0.941 305 Q CA 1.601 57.431 55.803 0.045 0.000 0.872 305 Q CB 0.318 29.064 28.738 0.013 0.000 0.965 305 Q HN 1.117 nan 8.270 nan 0.000 0.480 306 S N -0.814 114.927 115.700 0.068 0.000 2.611 306 S HA 0.630 5.100 4.470 -0.000 0.000 0.270 306 S C -1.228 173.499 174.600 0.210 0.000 1.131 306 S CA -1.015 57.204 58.200 0.031 0.000 0.826 306 S CB 1.182 64.341 63.200 -0.069 0.000 1.095 306 S HN 0.218 nan 8.310 nan 0.000 0.461 307 F N -0.804 119.224 119.950 0.129 0.000 2.693 307 F HA 0.842 5.369 4.527 -0.000 0.000 0.309 307 F C -1.770 174.180 175.800 0.250 0.000 1.129 307 F CA -0.717 57.394 58.000 0.186 0.000 0.948 307 F CB 1.282 40.368 39.000 0.142 0.000 1.315 307 F HN 0.992 nan 8.300 nan 0.000 0.447 308 Q N 1.081 121.270 119.800 0.648 0.000 2.327 308 Q HA 0.565 4.904 4.340 -0.000 0.000 0.265 308 Q C -1.573 174.779 176.000 0.587 0.000 0.993 308 Q CA -0.891 55.234 55.803 0.538 0.000 0.885 308 Q CB 2.209 31.213 28.738 0.444 0.000 1.379 308 Q HN 0.926 nan 8.270 nan 0.000 0.408 309 T N -0.095 114.745 114.554 0.476 0.000 2.899 309 T HA 0.793 5.143 4.350 -0.000 0.000 0.284 309 T C -0.174 174.723 174.700 0.328 0.000 1.004 309 T CA -0.400 61.880 62.100 0.301 0.000 1.043 309 T CB 0.473 69.509 68.868 0.280 0.000 1.013 309 T HN 0.599 nan 8.240 nan 0.000 0.518 310 F N -1.297 118.829 119.950 0.293 0.000 2.668 310 F HA 0.755 5.282 4.527 -0.000 0.000 0.309 310 F C -1.275 174.596 175.800 0.119 0.000 1.117 310 F CA -1.616 56.498 58.000 0.190 0.000 0.951 310 F CB 1.448 40.577 39.000 0.215 0.000 1.323 310 F HN 0.582 nan 8.300 nan 0.000 0.451 311 N N 2.062 120.955 118.700 0.323 0.000 2.690 311 N HA 0.423 5.163 4.740 -0.000 0.000 0.255 311 N C -1.873 173.641 175.510 0.007 0.000 1.195 311 N CA -0.279 52.844 53.050 0.122 0.000 0.790 311 N CB 0.631 39.117 38.487 -0.003 0.000 1.216 311 N HN 0.727 nan 8.380 nan 0.000 0.528 312 I N 2.334 122.925 120.570 0.036 0.000 2.337 312 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 312 I C -0.066 175.741 176.117 -0.516 0.000 1.046 312 I CA -0.530 60.627 61.300 -0.238 0.000 1.324 312 I CB 0.412 38.325 38.000 -0.145 0.000 1.409 312 I HN 0.337 nan 8.210 nan 0.000 0.494 313 C N 6.388 125.157 119.300 -0.886 0.000 2.376 313 C HA 0.638 5.098 4.460 -0.000 0.000 0.335 313 C C -0.198 173.916 174.990 -1.460 0.000 1.229 313 C CA -0.611 57.698 59.018 -1.182 0.000 1.867 313 C CB 0.286 27.108 27.740 -1.529 0.000 2.319 313 C HN 0.519 nan 8.230 nan 0.000 0.515 314 Y N -0.091 119.895 120.300 -0.524 0.000 2.662 314 Y HA 0.567 5.117 4.550 -0.000 0.000 0.335 314 Y C 1.187 177.123 175.900 0.060 0.000 1.066 314 Y CA -0.340 57.666 58.100 -0.156 0.000 1.116 314 Y CB 0.623 39.014 38.460 -0.115 0.000 1.308 314 Y HN 0.701 nan 8.280 nan 0.000 0.502 315 A N 0.655 123.755 122.820 0.466 0.000 1.894 315 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 315 A C 0.918 178.672 177.584 0.283 0.000 1.237 315 A CA 2.910 55.191 52.037 0.406 0.000 0.660 315 A CB -0.827 18.318 19.000 0.240 0.000 0.835 315 A HN 0.815 nan 8.150 nan 0.000 0.461 316 D N -3.907 116.607 120.400 0.191 0.000 2.563 316 D HA 0.350 4.990 4.640 -0.000 0.000 0.237 316 D C 0.278 176.664 176.300 0.145 0.000 1.282 316 D CA 0.627 54.722 54.000 0.159 0.000 0.816 316 D CB 0.012 40.888 40.800 0.126 0.000 1.066 316 D HN 0.316 nan 8.370 nan 0.000 0.501 317 T N -1.870 112.772 114.554 0.147 0.000 2.661 317 T HA 0.685 5.035 4.350 -0.000 0.000 0.305 317 T C -1.276 173.536 174.700 0.186 0.000 1.441 317 T CA -0.054 62.158 62.100 0.186 0.000 0.999 317 T CB 1.452 70.486 68.868 0.277 0.000 1.650 317 T HN 0.348 nan 8.240 nan 0.000 0.489 318 G N 0.111 109.092 108.800 0.302 0.000 2.349 318 G HA2 0.517 4.477 3.960 -0.000 0.000 0.294 318 G HA3 0.517 4.477 3.960 -0.000 0.000 0.294 318 G C -2.344 172.737 174.900 0.300 0.000 1.380 318 G CA -0.755 44.478 45.100 0.223 0.000 0.811 318 G HN 0.786 nan 8.290 nan 0.000 0.519 319 L N 0.593 121.946 121.223 0.217 0.000 2.319 319 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 319 L C -0.838 176.192 176.870 0.267 0.000 1.005 319 L CA -0.783 54.224 54.840 0.279 0.000 0.828 319 L CB 1.710 43.963 42.059 0.323 0.000 1.227 319 L HN 0.438 nan 8.230 nan 0.000 0.415 320 L N 3.674 124.933 121.223 0.061 0.000 2.298 320 L HA 0.947 5.287 4.340 -0.000 0.000 0.284 320 L C 0.058 176.822 176.870 -0.176 0.000 1.013 320 L CA 0.465 55.236 54.840 -0.115 0.000 0.824 320 L CB 1.123 42.942 42.059 -0.400 0.000 1.221 320 L HN 0.655 nan 8.230 nan 0.000 0.418 321 G N 2.997 111.542 108.800 -0.426 0.000 2.539 321 G HA2 0.722 4.682 3.960 -0.000 0.000 0.138 321 G HA3 0.722 4.682 3.960 -0.000 0.000 0.138 321 G C -1.782 172.747 174.900 -0.619 0.000 1.148 321 G CA 0.080 44.992 45.100 -0.314 0.000 1.057 321 G HN 1.040 nan 8.290 nan 0.000 0.511 322 A N -0.863 121.762 122.820 -0.325 0.000 2.609 322 A HA 0.804 5.124 4.320 -0.000 0.000 0.291 322 A C -1.548 176.313 177.584 0.463 0.000 1.096 322 A CA -0.226 51.830 52.037 0.032 0.000 0.684 322 A CB 1.635 20.759 19.000 0.207 0.000 1.282 322 A HN 1.512 nan 8.150 nan 0.000 0.412 323 H N 0.409 119.786 119.070 0.512 0.000 2.679 323 H HA 0.726 5.282 4.556 -0.000 0.000 0.360 323 H C -2.008 173.544 175.328 0.375 0.000 1.105 323 H CA -0.581 55.688 56.048 0.368 0.000 1.196 323 H CB 1.525 31.598 29.762 0.517 0.000 1.636 323 H HN 0.867 nan 8.280 nan 0.000 0.531 324 F N 2.074 121.779 119.950 -0.409 0.000 2.626 324 F HA 0.631 5.158 4.527 -0.000 0.000 0.311 324 F C -2.020 173.468 175.800 -0.519 0.000 1.088 324 F CA -1.046 56.758 58.000 -0.326 0.000 0.949 324 F CB 1.027 39.981 39.000 -0.077 0.000 1.322 324 F HN 0.136 nan 8.300 nan 0.000 0.461 325 V N 2.257 122.109 119.914 -0.103 0.000 2.444 325 V HA 0.683 4.803 4.120 -0.000 0.000 0.294 325 V C -0.299 175.814 176.094 0.032 0.000 1.022 325 V CA -0.498 61.654 62.300 -0.245 0.000 0.850 325 V CB 1.064 32.645 31.823 -0.403 0.000 0.992 325 V HN 1.314 nan 8.190 nan 0.000 0.426 326 C N 1.480 120.831 119.300 0.085 0.000 3.332 326 C HA 0.758 5.218 4.460 -0.000 0.000 0.329 326 C C -0.432 174.611 174.990 0.088 0.000 1.434 326 C CA -1.031 58.044 59.018 0.095 0.000 1.314 326 C CB 1.236 29.041 27.740 0.108 0.000 1.664 326 C HN 0.848 nan 8.230 nan 0.000 0.457 327 D N -0.681 119.758 120.400 0.065 0.000 2.382 327 D HA 0.233 4.873 4.640 -0.000 0.000 0.240 327 D C 1.408 177.762 176.300 0.091 0.000 1.146 327 D CA 0.576 54.625 54.000 0.082 0.000 0.897 327 D CB 0.658 41.480 40.800 0.036 0.000 1.197 327 D HN 0.864 nan 8.370 nan 0.000 0.432 328 H N 1.731 120.814 119.070 0.022 0.000 2.489 328 H HA -0.113 4.443 4.556 -0.000 0.000 0.295 328 H C 1.088 176.427 175.328 0.019 0.000 1.082 328 H CA 1.168 57.231 56.048 0.025 0.000 1.295 328 H CB -0.004 29.768 29.762 0.016 0.000 1.380 328 H HN 0.299 nan 8.280 nan 0.000 0.548 329 M N 0.457 119.756 119.600 -0.502 0.000 2.495 329 M HA 0.152 4.632 4.480 -0.000 0.000 0.237 329 M C 0.997 177.190 176.300 -0.179 0.000 1.131 329 M CA 0.369 55.441 55.300 -0.381 0.000 1.032 329 M CB 0.167 32.509 32.600 -0.430 0.000 1.513 329 M HN 0.295 nan 8.290 nan 0.000 0.488 330 S N -0.180 115.452 115.700 -0.114 0.000 2.539 330 S HA 0.279 4.749 4.470 -0.000 0.000 0.221 330 S C 1.748 176.300 174.600 -0.081 0.000 0.987 330 S CA -0.218 57.924 58.200 -0.097 0.000 0.929 330 S CB 0.383 63.529 63.200 -0.089 0.000 0.832 330 S HN 0.368 nan 8.310 nan 0.000 0.492 331 I N 1.866 122.437 120.570 0.001 0.000 2.179 331 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 331 I C 2.371 178.498 176.117 0.016 0.000 1.088 331 I CA 1.601 62.955 61.300 0.090 0.000 1.357 331 I CB -0.374 37.727 38.000 0.169 0.000 1.051 331 I HN 0.236 nan 8.210 nan 0.000 0.409 332 D N 1.021 121.415 120.400 -0.010 0.000 2.117 332 D HA -0.216 4.424 4.640 -0.000 0.000 0.197 332 D C 1.775 178.042 176.300 -0.056 0.000 0.987 332 D CA 1.430 55.417 54.000 -0.021 0.000 0.829 332 D CB 0.055 40.831 40.800 -0.040 0.000 0.961 332 D HN 0.193 nan 8.370 nan 0.000 0.460 333 D N -0.535 119.800 120.400 -0.108 0.000 2.097 333 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 333 D C 2.033 178.236 176.300 -0.162 0.000 0.989 333 D CA 0.677 54.603 54.000 -0.123 0.000 0.827 333 D CB -0.175 40.533 40.800 -0.152 0.000 0.966 333 D HN 0.248 nan 8.370 nan 0.000 0.456 334 M N -0.064 119.350 119.600 -0.311 0.000 2.086 334 M HA -0.116 4.364 4.480 -0.000 0.000 0.261 334 M C 2.184 178.145 176.300 -0.565 0.000 1.067 334 M CA 0.985 55.927 55.300 -0.597 0.000 1.116 334 M CB -0.771 31.164 32.600 -1.109 0.000 1.348 334 M HN 0.071 nan 8.290 nan 0.000 0.407 335 M N -0.478 118.919 119.600 -0.338 0.000 2.159 335 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 335 M C 1.925 178.106 176.300 -0.198 0.000 1.063 335 M CA 1.550 56.743 55.300 -0.178 0.000 1.110 335 M CB -0.780 31.829 32.600 0.015 0.000 1.374 335 M HN 0.175 nan 8.290 nan 0.000 0.411 336 F N -0.360 119.436 119.950 -0.256 0.000 2.075 336 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 336 F C 1.862 177.491 175.800 -0.284 0.000 1.113 336 F CA 2.008 59.869 58.000 -0.233 0.000 1.218 336 F CB -0.632 38.254 39.000 -0.191 0.000 0.984 336 F HN -0.026 nan 8.300 nan 0.000 0.472 337 V N 0.638 120.420 119.914 -0.219 0.000 2.343 337 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 337 V C 2.322 178.097 176.094 -0.532 0.000 1.051 337 V CA 1.686 63.772 62.300 -0.356 0.000 1.036 337 V CB -0.916 30.752 31.823 -0.258 0.000 0.654 337 V HN 0.488 nan 8.190 nan 0.000 0.451 338 L N 0.245 121.098 121.223 -0.615 0.000 1.994 338 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 338 L C 2.449 178.717 176.870 -1.003 0.000 1.071 338 L CA 2.013 56.352 54.840 -0.835 0.000 0.745 338 L CB -0.825 40.724 42.059 -0.849 0.000 0.892 338 L HN 0.312 nan 8.230 nan 0.000 0.431 339 Q N -0.552 118.769 119.800 -0.798 0.000 2.170 339 Q HA -0.121 4.219 4.340 -0.000 0.000 0.203 339 Q C 2.063 177.801 176.000 -0.437 0.000 0.976 339 Q CA 1.222 56.681 55.803 -0.572 0.000 0.858 339 Q CB -0.508 28.034 28.738 -0.327 0.000 0.907 339 Q HN 0.745 nan 8.270 nan 0.000 0.433 340 G N 0.457 108.926 108.800 -0.552 0.000 2.432 340 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 340 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 340 G C 1.400 176.104 174.900 -0.326 0.000 1.135 340 G CA 0.361 45.177 45.100 -0.473 0.000 0.767 340 G HN 0.169 nan 8.290 nan 0.000 0.550 341 Q N -0.417 119.151 119.800 -0.387 0.000 2.123 341 Q HA -0.034 4.306 4.340 -0.000 0.000 0.199 341 Q C 2.399 178.293 176.000 -0.176 0.000 0.966 341 Q CA 0.637 56.267 55.803 -0.289 0.000 0.845 341 Q CB -0.282 28.243 28.738 -0.356 0.000 0.907 341 Q HN 0.663 nan 8.270 nan 0.000 0.439 342 W N 0.357 121.447 121.300 -0.351 0.000 2.358 342 W HA -0.047 4.613 4.660 -0.000 0.000 0.303 342 W C 1.958 178.322 176.519 -0.258 0.000 1.208 342 W CA 0.646 57.705 57.345 -0.477 0.000 1.274 342 W CB -0.585 28.431 29.460 -0.740 0.000 1.138 342 W HN 0.179 nan 8.180 nan 0.000 0.515 343 M N -0.402 119.229 119.600 0.051 0.000 2.175 343 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 343 M C 2.063 178.382 176.300 0.031 0.000 1.063 343 M CA 1.288 56.635 55.300 0.079 0.000 1.119 343 M CB -1.507 31.117 32.600 0.039 0.000 1.377 343 M HN 0.046 nan 8.290 nan 0.000 0.415 344 R N 0.511 120.995 120.500 -0.028 0.000 2.092 344 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 344 R C 2.132 178.428 176.300 -0.007 0.000 1.119 344 R CA 1.003 57.084 56.100 -0.032 0.000 0.970 344 R CB -0.079 30.183 30.300 -0.064 0.000 0.864 344 R HN 0.330 nan 8.270 nan 0.000 0.440 345 L N -0.427 120.800 121.223 0.007 0.000 2.109 345 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 345 L C 2.540 179.439 176.870 0.049 0.000 1.086 345 L CA 0.828 55.687 54.840 0.032 0.000 0.760 345 L CB -0.306 41.783 42.059 0.050 0.000 0.910 345 L HN 0.377 nan 8.230 nan 0.000 0.437 346 C N -0.568 118.772 119.300 0.066 0.000 2.440 346 C HA -0.128 4.332 4.460 -0.000 0.000 0.278 346 C C 2.918 177.902 174.990 -0.010 0.000 1.295 346 C CA 1.588 60.645 59.018 0.066 0.000 1.738 346 C CB -0.840 26.977 27.740 0.129 0.000 1.987 346 C HN 0.678 nan 8.230 nan 0.000 0.492 347 T N -3.343 111.201 114.554 -0.018 0.000 3.000 347 T HA 0.076 4.426 4.350 -0.000 0.000 0.248 347 T C 0.978 175.663 174.700 -0.026 0.000 1.034 347 T CA 0.943 63.016 62.100 -0.046 0.000 1.060 347 T CB -0.058 68.780 68.868 -0.050 0.000 0.983 347 T HN 0.348 nan 8.240 nan 0.000 0.482 348 S N 1.076 116.769 115.700 -0.013 0.000 2.977 348 S HA 0.684 5.154 4.470 -0.000 0.000 0.250 348 S C 0.385 174.982 174.600 -0.004 0.000 1.005 348 S CA -0.531 57.663 58.200 -0.011 0.000 1.081 348 S CB 0.422 63.613 63.200 -0.015 0.000 1.018 348 S HN 0.785 nan 8.310 nan 0.000 0.539 349 A N 2.649 125.472 122.820 0.005 0.000 2.540 349 A HA 0.475 4.795 4.320 -0.000 0.000 0.239 349 A C 0.905 178.494 177.584 0.009 0.000 1.061 349 A CA 0.167 52.211 52.037 0.012 0.000 0.758 349 A CB -0.126 18.890 19.000 0.026 0.000 0.991 349 A HN 0.481 nan 8.150 nan 0.000 0.502 350 T N 0.042 114.600 114.554 0.007 0.000 2.934 350 T HA 0.414 4.764 4.350 -0.000 0.000 0.283 350 T C 0.706 175.412 174.700 0.010 0.000 1.005 350 T CA -0.559 61.544 62.100 0.006 0.000 1.041 350 T CB 1.147 70.015 68.868 0.001 0.000 1.042 350 T HN 0.585 nan 8.240 nan 0.000 0.505 351 E N 1.261 121.466 120.200 0.009 0.000 2.118 351 E HA -0.141 4.208 4.350 -0.000 0.000 0.195 351 E C 2.462 179.069 176.600 0.012 0.000 0.992 351 E CA 1.749 58.156 56.400 0.012 0.000 0.804 351 E CB -0.580 29.126 29.700 0.011 0.000 0.741 351 E HN 0.871 nan 8.360 nan 0.000 0.458 352 S N 1.246 116.951 115.700 0.007 0.000 2.383 352 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 352 S C 1.977 176.581 174.600 0.007 0.000 1.026 352 S CA 1.380 59.584 58.200 0.006 0.000 0.981 352 S CB -0.379 62.822 63.200 0.002 0.000 0.818 352 S HN 0.470 nan 8.310 nan 0.000 0.472 353 E N 0.999 121.205 120.200 0.009 0.000 2.152 353 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 353 E C 1.841 178.453 176.600 0.019 0.000 0.983 353 E CA 1.031 57.438 56.400 0.011 0.000 0.818 353 E CB -0.461 29.244 29.700 0.009 0.000 0.758 353 E HN 0.430 nan 8.360 nan 0.000 0.467 354 V N 1.344 121.271 119.914 0.022 0.000 2.548 354 V HA -0.192 3.928 4.120 -0.000 0.000 0.249 354 V C 2.313 178.424 176.094 0.028 0.000 1.055 354 V CA 1.337 63.655 62.300 0.030 0.000 1.065 354 V CB -0.334 31.509 31.823 0.033 0.000 0.681 354 V HN 0.280 nan 8.190 nan 0.000 0.462 355 L N 0.635 121.870 121.223 0.020 0.000 2.093 355 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 355 L C 2.505 179.381 176.870 0.010 0.000 1.085 355 L CA 2.074 56.923 54.840 0.015 0.000 0.755 355 L CB -0.771 41.294 42.059 0.010 0.000 0.904 355 L HN 0.242 nan 8.230 nan 0.000 0.435 356 R N -0.620 119.886 120.500 0.010 0.000 2.073 356 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 356 R C 2.210 178.517 176.300 0.013 0.000 1.134 356 R CA 1.480 57.584 56.100 0.007 0.000 0.952 356 R CB -0.894 29.411 30.300 0.008 0.000 0.850 356 R HN 0.496 nan 8.270 nan 0.000 0.433 357 G N 0.895 109.710 108.800 0.024 0.000 2.440 357 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 357 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 357 G C 1.241 176.161 174.900 0.033 0.000 1.154 357 G CA 0.964 46.085 45.100 0.035 0.000 0.767 357 G HN 0.339 nan 8.290 nan 0.000 0.552 358 K N 0.251 120.669 120.400 0.030 0.000 2.057 358 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 358 K C 2.350 178.956 176.600 0.011 0.000 1.049 358 K CA 1.145 57.451 56.287 0.032 0.000 0.931 358 K CB -0.099 32.423 32.500 0.036 0.000 0.714 358 K HN 0.138 nan 8.250 nan 0.000 0.440 359 N N 0.940 119.636 118.700 -0.008 0.000 2.244 359 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 359 N C 1.791 177.284 175.510 -0.028 0.000 1.016 359 N CA 0.899 53.925 53.050 -0.040 0.000 0.866 359 N CB -0.107 38.352 38.487 -0.047 0.000 0.980 359 N HN 0.124 nan 8.380 nan 0.000 0.430 360 L N 0.147 121.369 121.223 -0.002 0.000 2.056 360 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 360 L C 2.185 179.065 176.870 0.017 0.000 1.078 360 L CA 0.610 55.458 54.840 0.014 0.000 0.749 360 L CB -0.347 41.732 42.059 0.032 0.000 0.901 360 L HN 0.125 nan 8.230 nan 0.000 0.433 361 L N -0.060 121.174 121.223 0.018 0.000 2.046 361 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 361 L C 2.675 179.545 176.870 0.001 0.000 1.077 361 L CA 1.690 56.536 54.840 0.010 0.000 0.747 361 L CB -0.532 41.538 42.059 0.019 0.000 0.896 361 L HN 0.087 nan 8.230 nan 0.000 0.432 362 R N -0.621 119.883 120.500 0.007 0.000 2.073 362 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 362 R C 2.156 178.462 176.300 0.010 0.000 1.134 362 R CA 1.630 57.742 56.100 0.019 0.000 0.952 362 R CB -0.503 29.761 30.300 -0.059 0.000 0.850 362 R HN 0.516 nan 8.270 nan 0.000 0.433 363 N N 0.384 119.073 118.700 -0.019 0.000 2.120 363 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 363 N C 1.742 177.262 175.510 0.017 0.000 1.024 363 N CA 1.360 54.407 53.050 -0.006 0.000 0.852 363 N CB -0.090 38.387 38.487 -0.015 0.000 1.003 363 N HN 0.221 nan 8.380 nan 0.000 0.424 364 A N 1.782 124.611 122.820 0.015 0.000 1.902 364 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 364 A C 2.398 179.995 177.584 0.022 0.000 1.181 364 A CA 0.811 52.858 52.037 0.017 0.000 0.623 364 A CB -0.740 18.263 19.000 0.005 0.000 0.818 364 A HN 0.167 nan 8.150 nan 0.000 0.443 365 L N -0.072 121.144 121.223 -0.012 0.000 1.989 365 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 365 L C 2.823 179.711 176.870 0.029 0.000 1.071 365 L CA 2.077 56.892 54.840 -0.040 0.000 0.749 365 L CB -0.605 41.386 42.059 -0.114 0.000 0.890 365 L HN 0.498 nan 8.230 nan 0.000 0.431 366 V N -2.953 116.994 119.914 0.054 0.000 2.307 366 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 366 V C 2.519 178.640 176.094 0.046 0.000 1.045 366 V CA 1.796 64.135 62.300 0.064 0.000 1.024 366 V CB -1.017 30.869 31.823 0.106 0.000 0.651 366 V HN 0.563 nan 8.190 nan 0.000 0.449 367 S N 0.055 115.786 115.700 0.051 0.000 2.474 367 S HA -0.259 4.211 4.470 -0.000 0.000 0.235 367 S C 1.935 176.573 174.600 0.064 0.000 0.997 367 S CA 1.534 59.761 58.200 0.044 0.000 0.949 367 S CB -0.942 62.281 63.200 0.038 0.000 0.766 367 S HN 0.879 nan 8.310 nan 0.000 0.517 368 H N 1.785 120.844 119.070 -0.018 0.000 2.403 368 H HA 0.276 4.832 4.556 -0.000 0.000 0.298 368 H C 0.957 176.272 175.328 -0.021 0.000 1.059 368 H CA 0.918 56.951 56.048 -0.025 0.000 1.363 368 H CB -0.408 29.330 29.762 -0.039 0.000 1.410 368 H HN 0.396 nan 8.280 nan 0.000 0.528 369 L N 1.673 122.764 121.223 -0.220 0.000 2.919 369 L HA 0.112 4.452 4.340 -0.000 0.000 0.242 369 L C -0.307 176.482 176.870 -0.136 0.000 1.366 369 L CA -0.041 54.651 54.840 -0.247 0.000 1.212 369 L CB -0.397 41.590 42.059 -0.120 0.000 1.604 369 L HN 0.229 nan 8.230 nan 0.000 0.433 370 D N 1.530 121.854 120.400 -0.127 0.000 2.472 370 D HA 0.553 5.193 4.640 -0.000 0.000 0.234 370 D C 0.217 176.481 176.300 -0.060 0.000 1.088 370 D CA 0.136 54.098 54.000 -0.063 0.000 0.882 370 D CB 0.890 41.672 40.800 -0.029 0.000 1.037 370 D HN 0.361 nan 8.370 nan 0.000 0.520 371 G N 1.653 110.421 108.800 -0.053 0.000 2.428 371 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.681 371 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.681 371 G C 0.843 175.715 174.900 -0.046 0.000 1.340 371 G CA -0.090 44.987 45.100 -0.037 0.000 0.915 371 G HN 0.424 nan 8.290 nan 0.000 0.645 372 T N -2.508 112.033 114.554 -0.022 0.000 2.915 372 T HA -0.042 4.308 4.350 -0.000 0.000 0.269 372 T C 2.251 176.932 174.700 -0.033 0.000 1.071 372 T CA 2.761 64.849 62.100 -0.019 0.000 1.132 372 T CB -0.342 68.533 68.868 0.013 0.000 0.878 372 T HN 0.723 nan 8.240 nan 0.000 0.479 373 T N 2.748 117.284 114.554 -0.030 0.000 2.770 373 T HA 0.049 4.399 4.350 -0.000 0.000 0.263 373 T C -0.495 174.136 174.700 -0.115 0.000 1.039 373 T CA 1.163 63.225 62.100 -0.064 0.000 1.142 373 T CB -1.189 67.666 68.868 -0.021 0.000 0.868 373 T HN 0.389 nan 8.240 nan 0.000 0.435 374 P HA 0.010 nan 4.420 nan 0.000 0.217 374 P C 1.592 178.748 177.300 -0.240 0.000 1.150 374 P CA 0.528 63.496 63.100 -0.219 0.000 0.832 374 P CB -0.156 31.339 31.700 -0.342 0.000 0.787 375 V N -0.569 119.233 119.914 -0.186 0.000 2.307 375 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 375 V C 2.613 178.601 176.094 -0.178 0.000 1.045 375 V CA 1.968 64.174 62.300 -0.157 0.000 1.024 375 V CB -1.487 30.274 31.823 -0.104 0.000 0.651 375 V HN 0.259 nan 8.190 nan 0.000 0.449 376 C N 0.154 119.353 119.300 -0.169 0.000 2.413 376 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 376 C C 2.837 177.521 174.990 -0.510 0.000 1.248 376 C CA 1.627 60.511 59.018 -0.224 0.000 1.742 376 C CB -0.890 26.804 27.740 -0.077 0.000 2.017 376 C HN 0.663 nan 8.230 nan 0.000 0.481 377 E N 0.459 120.412 120.200 -0.412 0.000 2.106 377 E HA -0.214 4.135 4.350 -0.000 0.000 0.192 377 E C 1.685 177.978 176.600 -0.512 0.000 0.984 377 E CA 1.854 57.951 56.400 -0.505 0.000 0.806 377 E CB -0.558 29.137 29.700 -0.008 0.000 0.750 377 E HN 0.730 nan 8.360 nan 0.000 0.458 378 D N 0.085 120.313 120.400 -0.287 0.000 2.117 378 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 378 D C 2.145 178.290 176.300 -0.258 0.000 0.987 378 D CA 1.101 54.994 54.000 -0.178 0.000 0.829 378 D CB -0.126 40.630 40.800 -0.073 0.000 0.961 378 D HN 0.222 nan 8.370 nan 0.000 0.460 379 I N 0.044 120.422 120.570 -0.321 0.000 2.142 379 I HA -0.120 4.050 4.170 -0.000 0.000 0.240 379 I C 2.550 178.408 176.117 -0.433 0.000 1.078 379 I CA 1.283 62.406 61.300 -0.295 0.000 1.343 379 I CB -0.717 37.135 38.000 -0.245 0.000 1.046 379 I HN 0.115 nan 8.210 nan 0.000 0.405 380 G N 0.685 109.013 108.800 -0.787 0.000 2.459 380 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 380 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 380 G C 1.772 176.224 174.900 -0.746 0.000 1.183 380 G CA 1.016 45.547 45.100 -0.948 0.000 0.776 380 G HN 0.295 nan 8.290 nan 0.000 0.552 381 R N 0.156 120.146 120.500 -0.849 0.000 2.081 381 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 381 R C 2.726 178.677 176.300 -0.582 0.000 1.131 381 R CA 1.728 57.461 56.100 -0.611 0.000 0.960 381 R CB -0.376 29.669 30.300 -0.426 0.000 0.856 381 R HN 0.328 nan 8.270 nan 0.000 0.436 382 S N 1.046 116.494 115.700 -0.420 0.000 2.356 382 S HA -0.089 4.381 4.470 -0.000 0.000 0.223 382 S C 1.804 176.250 174.600 -0.257 0.000 1.032 382 S CA 0.940 58.960 58.200 -0.300 0.000 1.005 382 S CB -0.185 63.025 63.200 0.018 0.000 0.867 382 S HN 0.267 nan 8.310 nan 0.000 0.449 383 L N 1.137 122.229 121.223 -0.218 0.000 2.083 383 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 383 L C 2.122 178.893 176.870 -0.166 0.000 1.083 383 L CA 1.467 56.218 54.840 -0.149 0.000 0.752 383 L CB -1.125 40.856 42.059 -0.130 0.000 0.899 383 L HN 0.368 nan 8.230 nan 0.000 0.433 384 L N -0.909 120.162 121.223 -0.253 0.000 2.072 384 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 384 L C 2.635 179.359 176.870 -0.244 0.000 1.079 384 L CA 1.702 56.413 54.840 -0.215 0.000 0.752 384 L CB -0.627 41.258 42.059 -0.289 0.000 0.906 384 L HN 0.409 nan 8.230 nan 0.000 0.436 385 T N -3.331 110.926 114.554 -0.496 0.000 2.814 385 T HA -0.118 4.232 4.350 -0.000 0.000 0.254 385 T C 1.647 176.124 174.700 -0.370 0.000 1.037 385 T CA 0.788 62.512 62.100 -0.626 0.000 1.143 385 T CB -0.524 67.502 68.868 -1.404 0.000 0.866 385 T HN 0.140 nan 8.240 nan 0.000 0.431 386 Y N 1.647 121.867 120.300 -0.134 0.000 2.503 386 Y HA 0.494 5.044 4.550 -0.000 0.000 0.278 386 Y C 2.276 178.140 175.900 -0.061 0.000 1.111 386 Y CA -0.595 57.467 58.100 -0.064 0.000 1.270 386 Y CB -0.560 37.861 38.460 -0.065 0.000 1.063 386 Y HN 0.496 nan 8.280 nan 0.000 0.548 387 G N 0.881 109.703 108.800 0.038 0.000 2.159 387 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.256 387 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.256 387 G C 0.236 175.142 174.900 0.009 0.000 0.977 387 G CA 0.249 45.355 45.100 0.011 0.000 0.652 387 G HN 0.543 nan 8.290 nan 0.000 0.531 388 R N -2.067 118.455 120.500 0.036 0.000 2.712 388 R HA 0.702 5.042 4.340 -0.000 0.000 0.272 388 R C -0.926 175.392 176.300 0.029 0.000 1.032 388 R CA -1.162 54.939 56.100 0.003 0.000 0.874 388 R CB 0.809 31.093 30.300 -0.026 0.000 1.256 388 R HN 0.170 nan 8.270 nan 0.000 0.468 389 R N 1.853 122.341 120.500 -0.019 0.000 2.221 389 R HA 0.401 4.741 4.340 -0.000 0.000 0.327 389 R C -0.614 175.650 176.300 -0.061 0.000 1.033 389 R CA -0.306 55.792 56.100 -0.003 0.000 0.887 389 R CB 0.605 30.886 30.300 -0.033 0.000 1.057 389 R HN 0.634 nan 8.270 nan 0.000 0.455 390 I N 8.144 128.663 120.570 -0.085 0.000 2.337 390 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 390 I C -1.596 174.381 176.117 -0.234 0.000 1.046 390 I CA -1.974 59.113 61.300 -0.354 0.000 1.324 390 I CB 1.186 38.669 38.000 -0.863 0.000 1.409 390 I HN 0.530 nan 8.210 nan 0.000 0.494 391 P HA 0.108 nan 4.420 nan 0.000 0.274 391 P C 0.841 178.139 177.300 -0.003 0.000 1.231 391 P CA -0.351 62.705 63.100 -0.073 0.000 0.790 391 P CB 1.346 32.994 31.700 -0.087 0.000 0.951 392 L N 1.575 122.879 121.223 0.135 0.000 2.081 392 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 392 L C 2.607 179.546 176.870 0.114 0.000 1.080 392 L CA 2.106 57.082 54.840 0.227 0.000 0.754 392 L CB -1.062 41.072 42.059 0.124 0.000 0.893 392 L HN 0.433 nan 8.230 nan 0.000 0.433 393 A N -0.481 122.340 122.820 0.002 0.000 1.972 393 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 393 A C 2.286 179.849 177.584 -0.034 0.000 1.169 393 A CA 1.851 53.865 52.037 -0.038 0.000 0.635 393 A CB -0.408 18.554 19.000 -0.064 0.000 0.810 393 A HN 0.503 nan 8.150 nan 0.000 0.446 394 E N -1.329 118.815 120.200 -0.092 0.000 2.076 394 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 394 E C 1.792 178.333 176.600 -0.099 0.000 0.979 394 E CA 0.787 57.086 56.400 -0.168 0.000 0.807 394 E CB -0.210 29.285 29.700 -0.342 0.000 0.761 394 E HN 0.802 nan 8.360 nan 0.000 0.454 395 W N 1.182 122.470 121.300 -0.021 0.000 2.338 395 W HA -0.208 4.452 4.660 -0.000 0.000 0.304 395 W C 2.433 178.972 176.519 0.033 0.000 1.212 395 W CA 0.938 58.287 57.345 0.006 0.000 1.264 395 W CB -0.125 29.351 29.460 0.027 0.000 1.142 395 W HN 0.222 nan 8.180 nan 0.000 0.512 396 E N 0.369 120.730 120.200 0.269 0.000 2.058 396 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 396 E C 2.025 178.711 176.600 0.143 0.000 0.997 396 E CA 2.232 58.755 56.400 0.205 0.000 0.801 396 E CB -0.684 29.093 29.700 0.129 0.000 0.746 396 E HN -0.033 nan 8.360 nan 0.000 0.450 397 S N 0.013 115.763 115.700 0.083 0.000 2.370 397 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 397 S C 1.933 176.572 174.600 0.064 0.000 1.033 397 S CA 1.374 59.604 58.200 0.049 0.000 1.011 397 S CB -0.252 62.948 63.200 0.001 0.000 0.852 397 S HN 0.290 nan 8.310 nan 0.000 0.457 398 R N 0.399 120.949 120.500 0.084 0.000 2.075 398 R HA 0.073 4.413 4.340 -0.000 0.000 0.232 398 R C 2.214 178.594 176.300 0.134 0.000 1.126 398 R CA 1.235 57.397 56.100 0.103 0.000 0.963 398 R CB -0.408 29.974 30.300 0.135 0.000 0.858 398 R HN 0.393 nan 8.270 nan 0.000 0.435 399 I N 0.570 121.240 120.570 0.167 0.000 2.252 399 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 399 I C 2.577 178.759 176.117 0.109 0.000 1.102 399 I CA 1.119 62.505 61.300 0.143 0.000 1.385 399 I CB -0.410 37.684 38.000 0.156 0.000 1.064 399 I HN 0.186 nan 8.210 nan 0.000 0.414 400 A N 0.328 123.212 122.820 0.107 0.000 1.978 400 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 400 A C 2.131 179.754 177.584 0.066 0.000 1.170 400 A CA 1.550 53.638 52.037 0.084 0.000 0.636 400 A CB -0.432 18.617 19.000 0.082 0.000 0.810 400 A HN 0.354 nan 8.150 nan 0.000 0.448 401 E N -0.114 120.125 120.200 0.065 0.000 2.409 401 E HA 0.000 4.350 4.350 -0.000 0.000 0.198 401 E C 0.136 176.770 176.600 0.057 0.000 1.024 401 E CA 0.201 56.634 56.400 0.054 0.000 0.861 401 E CB -0.299 29.432 29.700 0.051 0.000 0.788 401 E HN 0.367 nan 8.360 nan 0.000 0.521 402 V N 3.519 123.473 119.914 0.066 0.000 2.530 402 V HA 0.078 4.198 4.120 -0.000 0.000 0.282 402 V C 0.228 176.354 176.094 0.053 0.000 1.048 402 V CA -0.276 62.062 62.300 0.064 0.000 0.997 402 V CB 1.163 33.030 31.823 0.074 0.000 0.987 402 V HN 0.138 nan 8.190 nan 0.000 0.477 403 D N 3.850 124.279 120.400 0.048 0.000 2.636 403 D HA 0.530 5.170 4.640 -0.000 0.000 0.275 403 D C 0.802 177.124 176.300 0.038 0.000 1.130 403 D CA -0.139 53.884 54.000 0.039 0.000 1.031 403 D CB 1.539 42.358 40.800 0.032 0.000 1.451 403 D HN 0.412 nan 8.370 nan 0.000 0.505 404 A N -0.015 122.823 122.820 0.030 0.000 1.948 404 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 404 A C 2.123 179.723 177.584 0.027 0.000 1.177 404 A CA 2.151 54.205 52.037 0.027 0.000 0.636 404 A CB -0.766 18.245 19.000 0.019 0.000 0.815 404 A HN 0.585 nan 8.150 nan 0.000 0.449 405 R N -0.459 120.055 120.500 0.024 0.000 2.073 405 R HA -0.092 4.247 4.340 -0.000 0.000 0.234 405 R C 1.967 178.285 176.300 0.030 0.000 1.134 405 R CA 1.813 57.926 56.100 0.021 0.000 0.952 405 R CB -0.417 29.893 30.300 0.017 0.000 0.850 405 R HN 0.336 nan 8.270 nan 0.000 0.433 406 V N 0.440 120.378 119.914 0.040 0.000 2.407 406 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 406 V C 2.375 178.508 176.094 0.065 0.000 1.055 406 V CA 1.410 63.741 62.300 0.053 0.000 1.049 406 V CB -0.099 31.759 31.823 0.059 0.000 0.662 406 V HN 0.182 nan 8.190 nan 0.000 0.455 407 V N -0.212 119.740 119.914 0.063 0.000 2.358 407 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 407 V C 2.569 178.711 176.094 0.080 0.000 1.047 407 V CA 1.945 64.291 62.300 0.077 0.000 1.035 407 V CB -0.722 31.143 31.823 0.069 0.000 0.658 407 V HN 0.471 nan 8.190 nan 0.000 0.452 408 R N -0.170 120.362 120.500 0.054 0.000 2.073 408 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 408 R C 2.330 178.654 176.300 0.039 0.000 1.134 408 R CA 1.697 57.821 56.100 0.040 0.000 0.952 408 R CB -0.281 30.026 30.300 0.011 0.000 0.850 408 R HN 0.611 nan 8.270 nan 0.000 0.433 409 E N 0.086 120.306 120.200 0.033 0.000 2.047 409 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 409 E C 2.070 178.696 176.600 0.042 0.000 0.987 409 E CA 1.299 57.712 56.400 0.022 0.000 0.799 409 E CB 0.053 29.764 29.700 0.019 0.000 0.752 409 E HN 0.091 nan 8.360 nan 0.000 0.449 410 V N 0.807 120.772 119.914 0.086 0.000 2.358 410 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 410 V C 2.413 178.629 176.094 0.203 0.000 1.047 410 V CA 1.348 63.736 62.300 0.147 0.000 1.035 410 V CB -0.379 31.545 31.823 0.169 0.000 0.658 410 V HN 0.453 nan 8.190 nan 0.000 0.452 411 C N -0.321 119.098 119.300 0.198 0.000 2.429 411 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 411 C C 3.154 178.305 174.990 0.269 0.000 1.262 411 C CA 1.406 60.610 59.018 0.310 0.000 1.733 411 C CB -1.000 26.923 27.740 0.305 0.000 2.010 411 C HN 0.592 nan 8.230 nan 0.000 0.483 412 S N 0.193 115.984 115.700 0.151 0.000 2.382 412 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 412 S C 1.915 176.550 174.600 0.059 0.000 1.027 412 S CA 1.388 59.661 58.200 0.122 0.000 0.991 412 S CB -0.303 62.896 63.200 -0.002 0.000 0.823 412 S HN 0.688 nan 8.310 nan 0.000 0.469 413 K N -0.238 120.120 120.400 -0.071 0.000 2.097 413 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 413 K C 1.384 177.669 176.600 -0.526 0.000 1.050 413 K CA 1.355 57.449 56.287 -0.321 0.000 0.938 413 K CB -0.104 32.111 32.500 -0.476 0.000 0.718 413 K HN 0.420 nan 8.250 nan 0.000 0.442 414 Y N -1.746 118.439 120.300 -0.193 0.000 2.503 414 Y HA 0.101 4.651 4.550 -0.000 0.000 0.277 414 Y C 1.488 177.109 175.900 -0.464 0.000 1.102 414 Y CA 0.181 58.044 58.100 -0.395 0.000 1.261 414 Y CB 0.268 38.372 38.460 -0.593 0.000 1.096 414 Y HN -0.035 nan 8.280 nan 0.000 0.546 415 F N -2.336 117.585 119.950 -0.049 0.000 2.419 415 F HA 0.103 4.630 4.527 -0.000 0.000 0.283 415 F C 0.593 176.377 175.800 -0.027 0.000 1.044 415 F CA -0.647 57.272 58.000 -0.137 0.000 1.376 415 F CB -0.791 38.087 39.000 -0.203 0.000 1.131 415 F HN -0.216 nan 8.300 nan 0.000 0.585 416 Y N 2.876 123.267 120.300 0.153 0.000 2.745 416 Y HA 0.052 4.602 4.550 -0.000 0.000 0.335 416 Y C 0.767 176.715 175.900 0.078 0.000 1.212 416 Y CA -0.256 57.912 58.100 0.113 0.000 1.535 416 Y CB -0.506 38.000 38.460 0.077 0.000 1.220 416 Y HN 0.227 nan 8.280 nan 0.000 0.531 417 D N 2.830 122.943 120.400 -0.478 0.000 2.708 417 D HA -0.219 4.421 4.640 -0.000 0.000 0.236 417 D C -1.108 175.132 176.300 -0.100 0.000 1.146 417 D CA 0.805 54.629 54.000 -0.294 0.000 0.662 417 D CB -0.507 40.052 40.800 -0.402 0.000 1.059 417 D HN 0.537 nan 8.370 nan 0.000 0.428 418 Q N -0.405 119.371 119.800 -0.040 0.000 2.345 418 Q HA 0.456 4.796 4.340 -0.000 0.000 0.268 418 Q C -0.181 175.843 176.000 0.040 0.000 1.054 418 Q CA -0.529 55.261 55.803 -0.022 0.000 0.835 418 Q CB 1.890 30.587 28.738 -0.070 0.000 1.339 418 Q HN 0.273 nan 8.270 nan 0.000 0.447 419 C N 4.445 123.799 119.300 0.090 0.000 2.482 419 C HA 0.406 4.866 4.460 -0.000 0.000 0.378 419 C C -1.562 173.603 174.990 0.292 0.000 1.284 419 C CA -0.622 58.523 59.018 0.213 0.000 1.826 419 C CB -0.220 27.679 27.740 0.265 0.000 2.473 419 C HN 0.531 nan 8.230 nan 0.000 0.562 420 P HA 0.511 nan 4.420 nan 0.000 0.283 420 P C -1.235 176.305 177.300 0.400 0.000 1.278 420 P CA -0.343 62.958 63.100 0.334 0.000 0.834 420 P CB 1.341 33.180 31.700 0.230 0.000 1.150 421 A N 0.865 123.867 122.820 0.303 0.000 2.304 421 A HA 0.607 4.927 4.320 -0.000 0.000 0.323 421 A C -0.679 176.994 177.584 0.147 0.000 1.195 421 A CA -0.630 51.456 52.037 0.082 0.000 0.826 421 A CB 0.641 19.506 19.000 -0.226 0.000 1.184 421 A HN 0.299 nan 8.150 nan 0.000 0.496 422 V N 1.346 121.347 119.914 0.144 0.000 2.588 422 V HA 0.773 4.893 4.120 -0.000 0.000 0.304 422 V C 0.162 176.307 176.094 0.086 0.000 1.042 422 V CA -0.261 62.125 62.300 0.143 0.000 0.877 422 V CB 1.612 33.558 31.823 0.205 0.000 0.996 422 V HN 1.283 nan 8.190 nan 0.000 0.425 423 A N 3.079 125.944 122.820 0.075 0.000 2.356 423 A HA 0.950 5.270 4.320 -0.000 0.000 0.310 423 A C -0.078 177.573 177.584 0.112 0.000 1.075 423 A CA -0.147 51.947 52.037 0.096 0.000 0.746 423 A CB 1.754 20.818 19.000 0.106 0.000 1.221 423 A HN 1.179 nan 8.150 nan 0.000 0.443 424 G N 0.279 109.182 108.800 0.172 0.000 2.571 424 G HA2 0.673 4.633 3.960 -0.000 0.000 0.304 424 G HA3 0.673 4.633 3.960 -0.000 0.000 0.304 424 G C -1.743 173.370 174.900 0.355 0.000 1.314 424 G CA -0.447 44.768 45.100 0.192 0.000 0.975 424 G HN 0.900 nan 8.290 nan 0.000 0.485 425 F N 1.239 121.259 119.950 0.116 0.000 2.588 425 F HA 0.727 5.254 4.527 -0.000 0.000 0.318 425 F C 0.361 176.182 175.800 0.036 0.000 1.155 425 F CA 0.100 58.147 58.000 0.079 0.000 0.967 425 F CB 1.601 40.607 39.000 0.010 0.000 1.236 425 F HN 1.512 nan 8.300 nan 0.000 0.455 426 G N 5.838 114.534 108.800 -0.173 0.000 2.378 426 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.198 426 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.198 426 G C -3.007 171.859 174.900 -0.057 0.000 1.223 426 G CA -0.494 44.438 45.100 -0.280 0.000 1.088 426 G HN 0.513 nan 8.290 nan 0.000 0.530 427 P HA 0.293 nan 4.420 nan 0.000 0.237 427 P C 0.843 178.192 177.300 0.081 0.000 1.788 427 P CA 0.120 63.227 63.100 0.012 0.000 1.061 427 P CB -1.015 30.671 31.700 -0.023 0.000 1.967 428 I N -1.713 118.910 120.570 0.089 0.000 3.874 428 I HA 0.248 4.418 4.170 -0.000 0.000 0.331 428 I C 1.429 177.607 176.117 0.102 0.000 1.489 428 I CA -0.348 61.017 61.300 0.109 0.000 1.187 428 I CB -0.332 37.740 38.000 0.121 0.000 1.150 428 I HN 0.038 nan 8.210 nan 0.000 0.412 429 E N 1.758 122.017 120.200 0.098 0.000 2.209 429 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 429 E C 1.917 178.564 176.600 0.078 0.000 0.993 429 E CA 1.223 57.673 56.400 0.084 0.000 0.819 429 E CB 0.102 29.852 29.700 0.084 0.000 0.745 429 E HN 0.738 nan 8.360 nan 0.000 0.477 430 Q N 0.348 120.199 119.800 0.085 0.000 2.360 430 Q HA 0.037 4.377 4.340 -0.000 0.000 0.202 430 Q C -0.100 175.941 176.000 0.068 0.000 0.915 430 Q CA -0.368 55.472 55.803 0.060 0.000 0.943 430 Q CB 0.259 29.020 28.738 0.038 0.000 1.064 430 Q HN 0.154 nan 8.270 nan 0.000 0.511 431 L N 2.513 123.789 121.223 0.088 0.000 2.462 431 L HA 0.231 4.571 4.340 -0.000 0.000 0.272 431 L C -2.352 174.566 176.870 0.080 0.000 1.166 431 L CA -1.326 53.573 54.840 0.099 0.000 0.880 431 L CB 0.429 42.552 42.059 0.106 0.000 1.142 431 L HN -0.070 nan 8.230 nan 0.000 0.473 432 P HA 0.028 nan 4.420 nan 0.000 0.267 432 P C -1.106 176.231 177.300 0.063 0.000 1.200 432 P CA -0.159 62.972 63.100 0.052 0.000 0.772 432 P CB 0.335 32.057 31.700 0.037 0.000 0.855 433 D N 0.882 121.316 120.400 0.057 0.000 2.449 433 D HA -0.130 4.510 4.640 -0.000 0.000 0.236 433 D C 0.839 177.195 176.300 0.094 0.000 1.149 433 D CA 0.140 54.189 54.000 0.082 0.000 0.878 433 D CB 0.296 41.136 40.800 0.066 0.000 1.198 433 D HN 0.399 nan 8.370 nan 0.000 0.446 434 Y N 3.014 123.337 120.300 0.037 0.000 2.207 434 Y HA -0.234 4.316 4.550 -0.000 0.000 0.287 434 Y C 1.779 177.707 175.900 0.047 0.000 1.156 434 Y CA 1.636 59.762 58.100 0.043 0.000 1.182 434 Y CB -0.075 38.406 38.460 0.035 0.000 0.979 434 Y HN 0.485 nan 8.280 nan 0.000 0.521 435 N N 0.033 118.805 118.700 0.120 0.000 2.166 435 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 435 N C 1.779 177.272 175.510 -0.028 0.000 1.019 435 N CA 1.143 54.231 53.050 0.063 0.000 0.856 435 N CB -0.192 38.351 38.487 0.093 0.000 0.993 435 N HN 0.358 nan 8.380 nan 0.000 0.426 436 R N 0.821 121.303 120.500 -0.030 0.000 2.090 436 R HA 0.095 4.435 4.340 -0.000 0.000 0.228 436 R C 2.277 178.519 176.300 -0.097 0.000 1.110 436 R CA 0.337 56.408 56.100 -0.048 0.000 0.973 436 R CB -0.592 29.697 30.300 -0.017 0.000 0.869 436 R HN 0.345 nan 8.270 nan 0.000 0.440 437 I N 0.372 120.856 120.570 -0.142 0.000 2.252 437 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 437 I C 2.596 178.582 176.117 -0.218 0.000 1.102 437 I CA 0.960 62.157 61.300 -0.173 0.000 1.385 437 I CB -0.216 37.657 38.000 -0.211 0.000 1.064 437 I HN 0.005 nan 8.210 nan 0.000 0.414 438 R N 1.190 121.489 120.500 -0.334 0.000 2.096 438 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 438 R C 2.218 178.490 176.300 -0.047 0.000 1.127 438 R CA 1.826 57.803 56.100 -0.204 0.000 0.968 438 R CB -0.631 29.570 30.300 -0.164 0.000 0.861 438 R HN 0.146 nan 8.270 nan 0.000 0.440 439 S N -0.795 114.845 115.700 -0.100 0.000 2.447 439 S HA 0.009 4.479 4.470 -0.000 0.000 0.233 439 S C 1.623 175.898 174.600 -0.540 0.000 1.006 439 S CA 0.956 58.976 58.200 -0.300 0.000 0.957 439 S CB -0.091 62.976 63.200 -0.222 0.000 0.773 439 S HN 0.661 nan 8.310 nan 0.000 0.507 440 G N 0.731 109.364 108.800 -0.279 0.000 2.650 440 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.214 440 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.214 440 G C 0.995 175.786 174.900 -0.182 0.000 1.136 440 G CA 0.194 45.149 45.100 -0.241 0.000 0.789 440 G HN 0.352 nan 8.290 nan 0.000 0.536 441 M N 0.463 119.990 119.600 -0.123 0.000 2.628 441 M HA 0.304 4.784 4.480 -0.000 0.000 0.232 441 M C 1.101 177.347 176.300 -0.090 0.000 1.128 441 M CA -0.006 55.286 55.300 -0.013 0.000 1.040 441 M CB -0.867 31.762 32.600 0.049 0.000 1.608 441 M HN 0.553 nan 8.290 nan 0.000 0.507 442 F N -3.893 115.915 119.950 -0.237 0.000 3.064 442 F HA 0.416 4.943 4.527 -0.000 0.000 0.406 442 F C -0.393 175.381 175.800 -0.043 0.000 1.027 442 F CA -0.753 57.036 58.000 -0.353 0.000 0.960 442 F CB -0.182 38.489 39.000 -0.548 0.000 1.418 442 F HN -0.039 nan 8.300 nan 0.000 0.536 443 W N 0.000 120.889 121.300 -0.684 0.000 2.388 443 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 443 W CA 0.000 nan 57.345 nan 0.000 1.226 443 W CB 0.000 nan 29.460 nan 0.000 1.126 443 W HN 0.000 nan 8.180 nan 0.000 0.535