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_N 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 0.000 177.608 177.584 0.040 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 T N -0.134 114.447 114.554 0.044 0.000 2.788 3 T HA 0.404 4.754 4.350 0.000 0.000 0.280 3 T C 1.017 175.782 174.700 0.108 0.000 0.984 3 T CA 0.382 62.529 62.100 0.078 0.000 0.972 3 T CB 0.396 69.308 68.868 0.073 0.000 1.039 3 T HN 1.291 nan 8.240 nan 0.000 0.530 4 Y N 0.899 121.207 120.300 0.013 0.000 2.333 4 Y HA 0.032 4.582 4.550 0.000 0.000 0.290 4 Y C 2.453 178.365 175.900 0.019 0.000 1.144 4 Y CA 1.383 59.493 58.100 0.016 0.000 1.228 4 Y CB -0.942 37.529 38.460 0.019 0.000 0.985 4 Y HN 0.761 nan 8.280 nan 0.000 0.542 5 A N 0.592 123.394 122.820 -0.030 0.000 1.873 5 A HA -0.209 4.111 4.320 0.000 0.000 0.215 5 A C 2.099 179.611 177.584 -0.121 0.000 1.186 5 A CA 1.767 53.731 52.037 -0.122 0.000 0.616 5 A CB -0.659 18.338 19.000 -0.005 0.000 0.823 5 A HN 0.676 nan 8.150 nan 0.000 0.442 6 Q N -0.421 119.345 119.800 -0.057 0.000 2.224 6 Q HA -0.038 4.302 4.340 0.000 0.000 0.203 6 Q C 2.277 178.239 176.000 -0.063 0.000 0.970 6 Q CA 1.114 56.890 55.803 -0.046 0.000 0.865 6 Q CB -0.395 28.334 28.738 -0.016 0.000 0.922 6 Q HN 0.661 nan 8.270 nan 0.000 0.445 7 A N 1.421 124.193 122.820 -0.080 0.000 1.930 7 A HA -0.108 4.212 4.320 0.000 0.000 0.217 7 A C 2.116 179.631 177.584 -0.115 0.000 1.175 7 A CA 0.920 52.912 52.037 -0.075 0.000 0.627 7 A CB -0.547 18.427 19.000 -0.044 0.000 0.815 7 A HN 0.271 nan 8.150 nan 0.000 0.443 8 L N -0.794 120.305 121.223 -0.207 0.000 2.141 8 L HA -0.163 4.177 4.340 0.000 0.000 0.209 8 L C 2.476 179.283 176.870 -0.106 0.000 1.094 8 L CA 0.882 55.611 54.840 -0.185 0.000 0.763 8 L CB -0.489 41.401 42.059 -0.281 0.000 0.908 8 L HN 0.387 nan 8.230 nan 0.000 0.437 9 Q N -0.272 119.470 119.800 -0.096 0.000 2.472 9 Q HA -0.048 4.292 4.340 0.000 0.000 0.208 9 Q C 2.154 178.125 176.000 -0.049 0.000 0.958 9 Q CA 1.223 56.987 55.803 -0.065 0.000 0.932 9 Q CB 0.178 28.882 28.738 -0.057 0.000 1.007 9 Q HN 0.577 nan 8.270 nan 0.000 0.508 10 S N -1.254 114.418 115.700 -0.048 0.000 2.556 10 S HA 0.112 4.582 4.470 0.000 0.000 0.216 10 S C 0.741 175.323 174.600 -0.030 0.000 0.970 10 S CA -0.434 57.745 58.200 -0.034 0.000 0.912 10 S CB 0.167 63.350 63.200 -0.027 0.000 0.790 10 S HN -0.057 nan 8.310 nan 0.000 0.504 11 V N 3.898 123.792 119.914 -0.034 0.000 2.508 11 V HA 0.297 4.417 4.120 0.000 0.000 0.281 11 V C -2.107 173.969 176.094 -0.029 0.000 1.041 11 V CA -1.637 60.647 62.300 -0.027 0.000 1.016 11 V CB -0.039 31.771 31.823 -0.023 0.000 0.984 11 V HN 0.297 nan 8.190 nan 0.000 0.478 12 P HA 0.042 nan 4.420 nan 0.000 0.262 12 P C 0.042 177.318 177.300 -0.040 0.000 1.182 12 P CA 0.137 63.219 63.100 -0.030 0.000 0.761 12 P CB 0.447 32.132 31.700 -0.025 0.000 0.795 13 E N 1.634 121.806 120.200 -0.048 0.000 2.383 13 E HA 0.083 4.433 4.350 0.000 0.000 0.264 13 E C -0.484 176.069 176.600 -0.077 0.000 1.050 13 E CA -0.209 56.155 56.400 -0.061 0.000 0.896 13 E CB 0.458 30.118 29.700 -0.066 0.000 0.982 13 E HN 0.325 nan 8.360 nan 0.000 0.424 14 T N 4.825 119.328 114.554 -0.084 0.000 2.737 14 T HA 0.088 4.438 4.350 0.000 0.000 0.296 14 T C -0.485 174.118 174.700 -0.161 0.000 0.922 14 T CA -0.618 61.419 62.100 -0.106 0.000 1.079 14 T CB 0.731 69.547 68.868 -0.088 0.000 0.892 14 T HN 0.316 nan 8.240 nan 0.000 0.514 15 Q N 2.734 122.383 119.800 -0.253 0.000 2.286 15 Q HA 0.419 4.759 4.340 0.000 0.000 0.257 15 Q C -0.469 175.211 176.000 -0.532 0.000 0.941 15 Q CA -0.252 55.275 55.803 -0.460 0.000 0.912 15 Q CB 1.492 29.792 28.738 -0.729 0.000 1.192 15 Q HN 0.398 nan 8.270 nan 0.000 0.410 16 V N 1.744 121.462 119.914 -0.326 0.000 2.588 16 V HA 0.580 4.700 4.120 0.000 0.000 0.304 16 V C -0.160 175.944 176.094 0.017 0.000 1.042 16 V CA -0.489 61.740 62.300 -0.118 0.000 0.877 16 V CB 2.084 33.865 31.823 -0.071 0.000 0.996 16 V HN 0.743 nan 8.190 nan 0.000 0.425 17 S N 2.808 118.605 115.700 0.162 0.000 2.704 17 S HA 0.774 5.244 4.470 0.000 0.000 0.296 17 S C -1.082 173.559 174.600 0.067 0.000 1.138 17 S CA -0.744 57.548 58.200 0.154 0.000 0.875 17 S CB 2.314 65.659 63.200 0.241 0.000 1.151 17 S HN 0.779 nan 8.310 nan 0.000 0.500 18 Q N 1.003 120.826 119.800 0.038 0.000 2.284 18 Q HA 0.538 4.878 4.340 0.000 0.000 0.269 18 Q C -1.756 174.250 176.000 0.009 0.000 1.026 18 Q CA -0.501 55.311 55.803 0.014 0.000 0.831 18 Q CB 1.066 29.810 28.738 0.011 0.000 1.322 18 Q HN 0.631 nan 8.270 nan 0.000 0.419 19 L N 2.288 123.513 121.223 0.004 0.000 2.468 19 L HA 0.220 4.560 4.340 0.000 0.000 0.254 19 L C 0.842 177.721 176.870 0.014 0.000 1.171 19 L CA -0.643 54.203 54.840 0.011 0.000 0.809 19 L CB 0.421 42.492 42.059 0.020 0.000 1.155 19 L HN 0.811 nan 8.230 nan 0.000 0.473 20 D N 0.650 121.060 120.400 0.017 0.000 2.149 20 D HA -0.154 4.486 4.640 0.000 0.000 0.198 20 D C 1.409 177.721 176.300 0.019 0.000 0.990 20 D CA 1.502 55.512 54.000 0.016 0.000 0.839 20 D CB -0.162 40.647 40.800 0.015 0.000 0.948 20 D HN 0.598 nan 8.370 nan 0.000 0.460 21 N N -0.241 118.474 118.700 0.026 0.000 2.521 21 N HA 0.019 4.759 4.740 0.000 0.000 0.188 21 N C 1.391 176.916 175.510 0.025 0.000 1.146 21 N CA 1.093 54.161 53.050 0.030 0.000 0.893 21 N CB 0.178 38.693 38.487 0.045 0.000 0.975 21 N HN 0.215 nan 8.380 nan 0.000 0.451 22 G N -0.690 108.121 108.800 0.018 0.000 2.232 22 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 22 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 22 G C -0.201 174.701 174.900 0.003 0.000 0.996 22 G CA 0.025 45.132 45.100 0.012 0.000 0.626 22 G HN 0.483 nan 8.290 nan 0.000 0.509 23 L N 2.297 123.520 121.223 0.000 0.000 2.559 23 L HA 0.553 4.893 4.340 0.000 0.000 0.274 23 L C 0.811 177.656 176.870 -0.041 0.000 1.205 23 L CA 0.185 55.007 54.840 -0.031 0.000 0.907 23 L CB 0.214 42.242 42.059 -0.052 0.000 1.153 23 L HN 0.312 nan 8.230 nan 0.000 0.490 24 R N 3.497 123.969 120.500 -0.047 0.000 2.404 24 R HA 0.630 4.970 4.340 0.000 0.000 0.291 24 R C -1.218 175.054 176.300 -0.047 0.000 1.025 24 R CA -0.718 55.362 56.100 -0.033 0.000 0.991 24 R CB 1.480 31.764 30.300 -0.027 0.000 1.053 24 R HN 0.535 nan 8.270 nan 0.000 0.479 25 V N 2.367 122.277 119.914 -0.006 0.000 2.407 25 V HA 0.654 4.774 4.120 0.000 0.000 0.291 25 V C -0.503 175.672 176.094 0.135 0.000 1.018 25 V CA -0.711 61.599 62.300 0.018 0.000 0.842 25 V CB 1.496 33.309 31.823 -0.015 0.000 0.996 25 V HN 0.920 nan 8.190 nan 0.000 0.426 26 A N 3.986 126.855 122.820 0.083 0.000 2.435 26 A HA 1.023 5.343 4.320 0.000 0.000 0.304 26 A C -0.306 177.312 177.584 0.056 0.000 1.064 26 A CA -0.320 51.751 52.037 0.056 0.000 0.727 26 A CB 2.138 21.114 19.000 -0.039 0.000 1.284 26 A HN 1.203 nan 8.150 nan 0.000 0.415 27 S N 0.479 116.196 115.700 0.029 0.000 2.570 27 S HA 0.715 5.185 4.470 0.000 0.000 0.270 27 S C -1.221 173.363 174.600 -0.026 0.000 1.149 27 S CA -0.669 57.554 58.200 0.038 0.000 0.837 27 S CB 1.797 65.090 63.200 0.154 0.000 1.124 27 S HN 0.877 nan 8.310 nan 0.000 0.465 28 E N 0.862 121.051 120.200 -0.018 0.000 2.216 28 E HA 0.279 4.629 4.350 0.000 0.000 0.260 28 E C -1.093 175.503 176.600 -0.008 0.000 0.880 28 E CA -0.343 56.039 56.400 -0.029 0.000 0.765 28 E CB 1.572 31.248 29.700 -0.040 0.000 1.174 28 E HN 0.699 nan 8.360 nan 0.000 0.417 29 Q N 3.098 122.896 119.800 -0.003 0.000 2.261 29 Q HA 0.369 4.709 4.340 0.000 0.000 0.252 29 Q C -0.805 175.195 176.000 0.001 0.000 0.915 29 Q CA -0.188 55.620 55.803 0.009 0.000 0.915 29 Q CB 1.162 29.910 28.738 0.017 0.000 1.204 29 Q HN 0.615 nan 8.270 nan 0.000 0.421 30 S N 1.071 116.774 115.700 0.005 0.000 2.911 30 S HA 0.462 4.932 4.470 0.000 0.000 0.319 30 S C -0.079 174.526 174.600 0.008 0.000 1.154 30 S CA -0.129 58.073 58.200 0.003 0.000 0.857 30 S CB 1.152 64.352 63.200 -0.000 0.000 1.279 30 S HN 0.691 nan 8.310 nan 0.000 0.593 31 S N -0.462 115.242 115.700 0.007 0.000 2.602 31 S HA 0.256 4.726 4.470 0.000 0.000 0.240 31 S C -0.059 174.548 174.600 0.011 0.000 0.992 31 S CA -0.579 57.627 58.200 0.009 0.000 0.971 31 S CB -0.278 62.926 63.200 0.007 0.000 0.855 31 S HN 0.583 nan 8.310 nan 0.000 0.481 32 Q N 2.957 122.764 119.800 0.012 0.000 2.330 32 Q HA 0.175 4.515 4.340 0.000 0.000 0.279 32 Q C -1.814 174.196 176.000 0.018 0.000 1.024 32 Q CA -1.539 54.272 55.803 0.014 0.000 0.900 32 Q CB 0.503 29.249 28.738 0.013 0.000 1.221 32 Q HN 0.246 nan 8.270 nan 0.000 0.396 33 P HA -0.041 nan 4.420 nan 0.000 0.245 33 P C -0.140 177.177 177.300 0.027 0.000 1.212 33 P CA 0.571 63.684 63.100 0.021 0.000 0.774 33 P CB 0.421 32.133 31.700 0.019 0.000 0.999 34 T N -1.758 112.814 114.554 0.030 0.000 2.907 34 T HA 0.655 5.005 4.350 0.000 0.000 0.290 34 T C -0.058 174.667 174.700 0.042 0.000 1.066 34 T CA -0.657 61.467 62.100 0.039 0.000 1.012 34 T CB 1.721 70.615 68.868 0.043 0.000 1.184 34 T HN 0.293 nan 8.240 nan 0.000 0.522 35 C N -0.988 118.345 119.300 0.055 0.000 3.320 35 C HA 0.909 5.369 4.460 0.000 0.000 0.335 35 C C -0.966 174.076 174.990 0.086 0.000 1.430 35 C CA -0.654 58.400 59.018 0.060 0.000 1.271 35 C CB 1.002 28.777 27.740 0.058 0.000 1.609 35 C HN 1.091 nan 8.230 nan 0.000 0.457 36 T N 0.895 115.506 114.554 0.095 0.000 2.921 36 T HA 0.702 5.052 4.350 0.000 0.000 0.297 36 T C -1.193 173.602 174.700 0.159 0.000 1.013 36 T CA -0.380 61.808 62.100 0.147 0.000 0.990 36 T CB 1.541 70.483 68.868 0.122 0.000 1.023 36 T HN 1.512 nan 8.240 nan 0.000 0.447 37 V N 2.160 122.201 119.914 0.212 0.000 2.841 37 V HA 1.013 5.133 4.120 0.000 0.000 0.310 37 V C -0.480 175.796 176.094 0.303 0.000 1.090 37 V CA 0.054 62.484 62.300 0.217 0.000 0.930 37 V CB 1.751 33.667 31.823 0.154 0.000 1.014 37 V HN 1.139 nan 8.190 nan 0.000 0.425 38 G N 3.592 112.618 108.800 0.375 0.000 2.608 38 G HA2 0.592 4.552 3.960 0.000 0.000 0.291 38 G HA3 0.592 4.552 3.960 0.000 0.000 0.291 38 G C -2.003 173.085 174.900 0.314 0.000 1.425 38 G CA -0.360 44.944 45.100 0.341 0.000 0.787 38 G HN 0.970 nan 8.290 nan 0.000 0.484 39 V N 0.883 120.850 119.914 0.088 0.000 2.409 39 V HA 0.507 4.627 4.120 0.000 0.000 0.291 39 V C -0.738 175.288 176.094 -0.113 0.000 1.020 39 V CA -0.627 61.726 62.300 0.088 0.000 0.848 39 V CB 1.517 33.405 31.823 0.108 0.000 0.990 39 V HN 0.631 nan 8.190 nan 0.000 0.430 40 W N 5.567 126.820 121.300 -0.078 0.000 2.433 40 W HA 0.695 5.355 4.660 0.000 0.000 0.315 40 W C -0.676 175.763 176.519 -0.134 0.000 1.087 40 W CA -0.545 56.724 57.345 -0.128 0.000 1.205 40 W CB 1.937 31.308 29.460 -0.149 0.000 1.288 40 W HN 0.419 nan 8.180 nan 0.000 0.504 41 I N 2.490 123.038 120.570 -0.038 0.000 2.545 41 I HA 0.116 4.286 4.170 0.000 0.000 0.292 41 I C -0.033 176.097 176.117 0.022 0.000 1.040 41 I CA -0.813 60.436 61.300 -0.085 0.000 1.068 41 I CB 2.036 39.851 38.000 -0.309 0.000 1.251 41 I HN 0.109 nan 8.210 nan 0.000 0.424 42 D N 5.870 126.277 120.400 0.012 0.000 2.608 42 D HA 0.427 5.067 4.640 0.000 0.000 0.224 42 D C -0.326 175.808 176.300 -0.276 0.000 1.123 42 D CA 0.394 54.433 54.000 0.065 0.000 1.030 42 D CB 0.511 41.364 40.800 0.087 0.000 1.093 42 D HN 0.600 nan 8.370 nan 0.000 0.497 43 A N 0.487 123.214 122.820 -0.154 0.000 2.520 43 A HA 0.830 5.150 4.320 0.000 0.000 0.298 43 A C 0.025 177.677 177.584 0.112 0.000 1.051 43 A CA -0.413 51.465 52.037 -0.264 0.000 0.690 43 A CB 2.153 21.123 19.000 -0.051 0.000 1.281 43 A HN 0.343 nan 8.150 nan 0.000 0.402 44 G N -0.651 108.310 108.800 0.268 0.000 2.349 44 G HA2 0.538 4.498 3.960 0.000 0.000 0.294 44 G HA3 0.538 4.498 3.960 0.000 0.000 0.294 44 G C 0.614 175.664 174.900 0.249 0.000 1.380 44 G CA 0.484 45.747 45.100 0.271 0.000 0.811 44 G HN 1.669 nan 8.290 nan 0.000 0.519 45 S N -0.596 115.171 115.700 0.112 0.000 2.465 45 S HA -0.152 4.318 4.470 0.000 0.000 0.241 45 S C 1.920 176.521 174.600 0.002 0.000 1.000 45 S CA 1.481 59.707 58.200 0.042 0.000 0.964 45 S CB -0.140 63.046 63.200 -0.022 0.000 0.763 45 S HN 0.657 nan 8.310 nan 0.000 0.512 46 R N -0.132 120.336 120.500 -0.052 0.000 2.189 46 R HA 0.006 4.346 4.340 0.000 0.000 0.218 46 R C 0.978 177.144 176.300 -0.224 0.000 1.074 46 R CA 0.969 56.941 56.100 -0.213 0.000 0.991 46 R CB -0.197 29.880 30.300 -0.371 0.000 0.883 46 R HN 0.582 nan 8.270 nan 0.000 0.457 47 Y N 0.290 120.575 120.300 -0.024 0.000 2.482 47 Y HA 0.178 4.728 4.550 0.000 0.000 0.270 47 Y C 0.181 176.123 175.900 0.069 0.000 1.152 47 Y CA -0.033 58.070 58.100 0.006 0.000 1.292 47 Y CB 0.431 38.794 38.460 -0.162 0.000 1.070 47 Y HN 0.017 nan 8.280 nan 0.000 0.528 48 E N 0.196 120.503 120.200 0.178 0.000 2.318 48 E HA 0.314 4.664 4.350 0.000 0.000 0.265 48 E C 0.029 176.687 176.600 0.096 0.000 1.069 48 E CA -0.385 56.109 56.400 0.156 0.000 0.893 48 E CB 1.111 30.862 29.700 0.085 0.000 1.076 48 E HN 0.103 nan 8.360 nan 0.000 0.414 49 S N 0.549 116.306 115.700 0.095 0.000 2.747 49 S HA 0.198 4.668 4.470 0.000 0.000 0.300 49 S C 0.875 175.499 174.600 0.040 0.000 1.121 49 S CA -0.747 57.490 58.200 0.062 0.000 0.995 49 S CB 1.361 64.602 63.200 0.070 0.000 1.113 49 S HN 0.571 nan 8.310 nan 0.000 0.547 50 E N 0.649 120.865 120.200 0.027 0.000 2.130 50 E HA -0.188 4.162 4.350 0.000 0.000 0.196 50 E C 1.711 178.322 176.600 0.018 0.000 0.998 50 E CA 1.300 57.710 56.400 0.017 0.000 0.806 50 E CB -0.200 29.507 29.700 0.012 0.000 0.738 50 E HN 0.593 nan 8.360 nan 0.000 0.459 51 K N 0.612 121.027 120.400 0.024 0.000 2.155 51 K HA -0.086 4.234 4.320 0.000 0.000 0.203 51 K C 1.349 177.961 176.600 0.020 0.000 1.052 51 K CA 1.253 57.553 56.287 0.021 0.000 0.948 51 K CB 0.078 32.591 32.500 0.023 0.000 0.728 51 K HN 0.111 nan 8.250 nan 0.000 0.448 52 N N -0.354 118.365 118.700 0.031 0.000 2.235 52 N HA -0.065 4.675 4.740 0.000 0.000 0.231 52 N C -0.719 174.788 175.510 -0.005 0.000 1.177 52 N CA -0.225 52.836 53.050 0.018 0.000 0.874 52 N CB -0.526 37.993 38.487 0.052 0.000 1.097 52 N HN 0.055 nan 8.380 nan 0.000 0.518 53 N N 0.500 119.203 118.700 0.005 0.000 2.440 53 N HA 0.222 4.962 4.740 0.000 0.000 0.265 53 N C 0.671 176.174 175.510 -0.012 0.000 1.239 53 N CA 1.165 54.210 53.050 -0.008 0.000 0.909 53 N CB 0.052 38.537 38.487 -0.003 0.000 1.066 53 N HN 0.458 nan 8.380 nan 0.000 0.474 54 G N 1.975 110.758 108.800 -0.028 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 0.830 175.752 174.900 0.036 0.000 0.997 54 G CA 0.337 45.455 45.100 0.029 0.000 0.652 54 G HN 0.809 nan 8.290 nan 0.000 0.500 55 A N 0.699 123.439 122.820 -0.134 0.000 1.883 55 A HA 0.291 4.611 4.320 0.000 0.000 0.217 55 A C 2.823 180.154 177.584 -0.421 0.000 1.186 55 A CA 2.593 54.456 52.037 -0.290 0.000 0.624 55 A CB -1.155 17.556 19.000 -0.481 0.000 0.822 55 A HN 1.623 nan 8.150 nan 0.000 0.444 56 G N -1.977 106.416 108.800 -0.678 0.000 2.440 56 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 56 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 56 G C 1.568 176.504 174.900 0.060 0.000 1.154 56 G CA 1.339 46.235 45.100 -0.341 0.000 0.767 56 G HN 0.562 nan 8.290 nan 0.000 0.552 57 Y N 0.075 120.358 120.300 -0.029 0.000 2.242 57 Y HA 0.053 4.603 4.550 0.000 0.000 0.291 57 Y C 2.268 178.245 175.900 0.129 0.000 1.137 57 Y CA 0.700 58.832 58.100 0.053 0.000 1.181 57 Y CB -0.318 38.152 38.460 0.017 0.000 0.989 57 Y HN 0.162 nan 8.280 nan 0.000 0.527 58 F N -0.583 119.351 119.950 -0.027 0.000 2.134 58 F HA -0.187 4.340 4.527 0.000 0.000 0.299 58 F C 2.310 178.064 175.800 -0.076 0.000 1.097 58 F CA 1.463 59.397 58.000 -0.111 0.000 1.264 58 F CB -0.797 38.142 39.000 -0.103 0.000 1.001 58 F HN -0.136 nan 8.300 nan 0.000 0.479 59 V N 0.066 120.102 119.914 0.202 0.000 2.343 59 V HA -0.313 3.807 4.120 0.000 0.000 0.247 59 V C 2.407 178.553 176.094 0.086 0.000 1.051 59 V CA 2.203 64.577 62.300 0.124 0.000 1.036 59 V CB -0.653 31.233 31.823 0.104 0.000 0.654 59 V HN 0.376 nan 8.190 nan 0.000 0.451 60 E N -0.784 119.454 120.200 0.063 0.000 2.160 60 E HA -0.269 4.081 4.350 0.000 0.000 0.195 60 E C 2.133 178.579 176.600 -0.257 0.000 0.991 60 E CA 1.360 57.724 56.400 -0.060 0.000 0.810 60 E CB -0.138 29.472 29.700 -0.149 0.000 0.742 60 E HN 0.718 nan 8.360 nan 0.000 0.466 61 H N -0.514 118.381 119.070 -0.292 0.000 2.495 61 H HA -0.030 4.526 4.556 0.000 0.000 0.287 61 H C 2.001 177.229 175.328 -0.167 0.000 1.033 61 H CA 0.984 56.861 56.048 -0.285 0.000 1.307 61 H CB 0.379 29.921 29.762 -0.367 0.000 1.401 61 H HN 0.252 nan 8.280 nan 0.000 0.555 62 L N -0.616 120.612 121.223 0.009 0.000 2.408 62 L HA 0.142 4.482 4.340 0.000 0.000 0.215 62 L C 2.816 179.639 176.870 -0.077 0.000 1.081 62 L CA 0.410 55.254 54.840 0.006 0.000 0.840 62 L CB -0.151 41.948 42.059 0.067 0.000 1.002 62 L HN 0.093 nan 8.230 nan 0.000 0.468 63 A N 0.972 123.678 122.820 -0.190 0.000 1.940 63 A HA -0.246 4.074 4.320 0.000 0.000 0.221 63 A C 1.595 179.141 177.584 -0.063 0.000 1.190 63 A CA 2.048 53.914 52.037 -0.286 0.000 0.647 63 A CB -0.653 17.985 19.000 -0.604 0.000 0.821 63 A HN 0.417 nan 8.150 nan 0.000 0.457 64 F N -1.006 118.903 119.950 -0.069 0.000 2.641 64 F HA 0.269 4.796 4.527 0.000 0.000 0.302 64 F C 1.178 176.947 175.800 -0.053 0.000 1.098 64 F CA -0.456 57.502 58.000 -0.071 0.000 1.318 64 F CB 0.213 39.174 39.000 -0.066 0.000 1.035 64 F HN 0.032 nan 8.300 nan 0.000 0.551 65 K N 0.861 121.320 120.400 0.098 0.000 2.476 65 K HA 0.410 4.730 4.320 0.000 0.000 0.196 65 K C 0.788 177.409 176.600 0.035 0.000 1.025 65 K CA 0.427 56.748 56.287 0.056 0.000 1.138 65 K CB -0.153 32.368 32.500 0.035 0.000 0.860 65 K HN 0.316 nan 8.250 nan 0.000 0.515 66 G N 1.076 109.897 108.800 0.034 0.000 2.627 66 G HA2 -0.111 3.849 3.960 0.000 0.000 0.680 66 G HA3 -0.111 3.849 3.960 0.000 0.000 0.680 66 G C -0.450 174.448 174.900 -0.002 0.000 1.341 66 G CA -0.506 44.600 45.100 0.010 0.000 0.835 66 G HN 0.104 nan 8.290 nan 0.000 0.643 67 T N -1.203 113.343 114.554 -0.014 0.000 2.910 67 T HA 0.721 5.071 4.350 0.000 0.000 0.287 67 T C 1.471 176.156 174.700 -0.024 0.000 1.050 67 T CA 0.347 62.432 62.100 -0.024 0.000 1.011 67 T CB 2.006 70.853 68.868 -0.035 0.000 1.195 67 T HN 1.049 nan 8.240 nan 0.000 0.540 68 K N 0.959 121.343 120.400 -0.027 0.000 2.044 68 K HA -0.122 4.198 4.320 0.000 0.000 0.210 68 K C 1.741 178.327 176.600 -0.024 0.000 1.049 68 K CA 2.068 58.340 56.287 -0.024 0.000 0.927 68 K CB -0.588 31.897 32.500 -0.025 0.000 0.713 68 K HN 0.579 nan 8.250 nan 0.000 0.443 69 N N 0.310 118.992 118.700 -0.029 0.000 2.354 69 N HA -0.052 4.688 4.740 0.000 0.000 0.179 69 N C -0.054 175.439 175.510 -0.029 0.000 1.021 69 N CA 0.796 53.829 53.050 -0.029 0.000 0.887 69 N CB 0.148 38.614 38.487 -0.035 0.000 0.974 69 N HN 0.188 nan 8.380 nan 0.000 0.437 70 R N 1.025 121.507 120.500 -0.030 0.000 2.585 70 R HA 0.284 4.624 4.340 0.000 0.000 0.278 70 R C -2.575 173.712 176.300 -0.021 0.000 1.663 70 R CA -1.314 54.769 56.100 -0.029 0.000 1.592 70 R CB 1.788 32.066 30.300 -0.037 0.000 1.200 70 R HN 0.088 nan 8.270 nan 0.000 0.611 71 P HA -0.014 nan 4.420 nan 0.000 0.269 71 P C 0.782 178.077 177.300 -0.009 0.000 1.215 71 P CA 0.803 63.896 63.100 -0.012 0.000 0.780 71 P CB 1.045 32.738 31.700 -0.012 0.000 0.898 72 G N 3.510 112.308 108.800 -0.004 0.000 2.634 72 G HA2 -0.355 3.605 3.960 0.000 0.000 0.309 72 G HA3 -0.355 3.605 3.960 0.000 0.000 0.309 72 G C 0.753 175.653 174.900 0.000 0.000 1.265 72 G CA 0.737 45.837 45.100 0.000 0.000 0.998 72 G HN 0.772 nan 8.290 nan 0.000 0.551 73 N N 2.039 120.737 118.700 -0.003 0.000 2.434 73 N HA 0.430 5.170 4.740 0.000 0.000 0.196 73 N C 1.894 177.393 175.510 -0.019 0.000 1.183 73 N CA 1.774 54.819 53.050 -0.008 0.000 0.849 73 N CB -0.342 38.140 38.487 -0.008 0.000 0.992 73 N HN 1.122 nan 8.380 nan 0.000 0.460 74 A N 0.732 123.540 122.820 -0.020 0.000 1.933 74 A HA -0.052 4.268 4.320 0.000 0.000 0.218 74 A C 2.076 179.637 177.584 -0.039 0.000 1.175 74 A CA 1.070 53.091 52.037 -0.027 0.000 0.628 74 A CB -0.630 18.355 19.000 -0.025 0.000 0.814 74 A HN 0.331 nan 8.150 nan 0.000 0.444 75 L N -0.011 121.188 121.223 -0.039 0.000 2.046 75 L HA -0.134 4.206 4.340 0.000 0.000 0.208 75 L C 2.176 178.998 176.870 -0.079 0.000 1.077 75 L CA 2.682 57.487 54.840 -0.058 0.000 0.747 75 L CB -0.639 41.393 42.059 -0.046 0.000 0.896 75 L HN 0.572 nan 8.230 nan 0.000 0.432 76 E N -0.321 119.842 120.200 -0.062 0.000 2.023 76 E HA -0.278 4.072 4.350 0.000 0.000 0.196 76 E C 2.159 178.713 176.600 -0.077 0.000 1.003 76 E CA 1.709 58.065 56.400 -0.074 0.000 0.809 76 E CB -0.069 29.607 29.700 -0.040 0.000 0.755 76 E HN 0.508 nan 8.360 nan 0.000 0.449 77 K N 0.249 120.614 120.400 -0.057 0.000 2.103 77 K HA -0.237 4.083 4.320 0.000 0.000 0.207 77 K C 2.237 178.799 176.600 -0.063 0.000 1.048 77 K CA 1.604 57.859 56.287 -0.054 0.000 0.930 77 K CB -0.157 32.320 32.500 -0.040 0.000 0.716 77 K HN 0.201 nan 8.250 nan 0.000 0.444 78 E N 0.734 120.895 120.200 -0.066 0.000 2.072 78 E HA -0.147 4.203 4.350 0.000 0.000 0.191 78 E C 1.936 178.484 176.600 -0.085 0.000 0.985 78 E CA 0.869 57.228 56.400 -0.068 0.000 0.801 78 E CB 0.197 29.857 29.700 -0.067 0.000 0.750 78 E HN 0.010 nan 8.360 nan 0.000 0.452 79 V N 1.145 120.993 119.914 -0.110 0.000 2.295 79 V HA -0.254 3.866 4.120 0.000 0.000 0.246 79 V C 2.094 178.103 176.094 -0.141 0.000 1.049 79 V CA 2.230 64.448 62.300 -0.137 0.000 1.024 79 V CB -0.497 31.214 31.823 -0.187 0.000 0.648 79 V HN 0.303 nan 8.190 nan 0.000 0.447 80 E N 0.691 120.809 120.200 -0.137 0.000 2.051 80 E HA -0.199 4.151 4.350 0.000 0.000 0.192 80 E C 2.333 178.872 176.600 -0.103 0.000 0.991 80 E CA 1.709 58.026 56.400 -0.137 0.000 0.799 80 E CB -0.296 29.338 29.700 -0.108 0.000 0.748 80 E HN 0.742 nan 8.360 nan 0.000 0.449 81 S N 1.210 116.864 115.700 -0.077 0.000 2.440 81 S HA -0.199 4.271 4.470 0.000 0.000 0.238 81 S C 2.012 176.581 174.600 -0.051 0.000 1.010 81 S CA 1.446 59.612 58.200 -0.056 0.000 0.972 81 S CB -0.460 62.713 63.200 -0.045 0.000 0.774 81 S HN 0.396 nan 8.310 nan 0.000 0.501 82 M N -0.705 118.859 119.600 -0.060 0.000 2.431 82 M HA 0.538 5.018 4.480 0.000 0.000 0.237 82 M C 1.199 177.470 176.300 -0.048 0.000 1.130 82 M CA 0.417 55.690 55.300 -0.045 0.000 1.002 82 M CB -0.086 32.489 32.600 -0.040 0.000 1.524 82 M HN 0.299 nan 8.290 nan 0.000 0.482 83 G N 1.301 110.056 108.800 -0.075 0.000 2.179 83 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 83 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 83 G C 0.178 175.012 174.900 -0.110 0.000 1.010 83 G CA 0.276 45.324 45.100 -0.087 0.000 0.736 83 G HN 0.976 nan 8.290 nan 0.000 0.513 84 A N -0.293 122.446 122.820 -0.135 0.000 2.246 84 A HA 0.791 5.111 4.320 0.000 0.000 0.291 84 A C 0.167 177.585 177.584 -0.277 0.000 1.103 84 A CA -0.393 51.586 52.037 -0.096 0.000 0.844 84 A CB 0.642 19.604 19.000 -0.064 0.000 1.136 84 A HN 0.528 nan 8.150 nan 0.000 0.500 85 H N -0.493 118.549 119.070 -0.046 0.000 2.667 85 H HA 0.480 5.036 4.556 0.000 0.000 0.353 85 H C -1.681 173.559 175.328 -0.148 0.000 1.072 85 H CA -0.471 55.533 56.048 -0.073 0.000 1.214 85 H CB 1.758 31.510 29.762 -0.017 0.000 1.600 85 H HN 0.456 nan 8.280 nan 0.000 0.527 86 L N 3.596 124.718 121.223 -0.168 0.000 2.333 86 L HA 0.414 4.754 4.340 0.000 0.000 0.280 86 L C -0.710 175.944 176.870 -0.359 0.000 1.004 86 L CA -0.269 54.330 54.840 -0.401 0.000 0.820 86 L CB 1.155 42.780 42.059 -0.724 0.000 1.247 86 L HN 0.599 nan 8.230 nan 0.000 0.416 87 N N 3.500 121.947 118.700 -0.423 0.000 2.571 87 N HA 0.938 5.678 4.740 0.000 0.000 0.273 87 N C -1.819 173.595 175.510 -0.161 0.000 1.340 87 N CA 0.031 52.922 53.050 -0.264 0.000 0.789 87 N CB 2.421 40.629 38.487 -0.465 0.000 1.514 87 N HN 0.872 nan 8.380 nan 0.000 0.499 88 A N 0.282 123.097 122.820 -0.009 0.000 2.610 88 A HA 0.680 5.000 4.320 0.000 0.000 0.291 88 A C -2.155 175.430 177.584 0.001 0.000 1.086 88 A CA -0.525 51.445 52.037 -0.111 0.000 0.677 88 A CB 0.941 19.869 19.000 -0.121 0.000 1.278 88 A HN 0.880 nan 8.150 nan 0.000 0.414 89 Y N -1.586 118.625 120.300 -0.148 0.000 2.592 89 Y HA 0.810 5.360 4.550 0.000 0.000 0.334 89 Y C -0.791 175.071 175.900 -0.064 0.000 1.136 89 Y CA -1.133 56.944 58.100 -0.039 0.000 1.042 89 Y CB 0.857 39.356 38.460 0.064 0.000 1.325 89 Y HN 0.662 nan 8.280 nan 0.000 0.457 90 S N 1.566 117.448 115.700 0.304 0.000 2.526 90 S HA 0.841 5.311 4.470 0.000 0.000 0.293 90 S C -0.521 174.239 174.600 0.267 0.000 1.092 90 S CA -0.317 58.024 58.200 0.236 0.000 0.980 90 S CB 1.961 65.288 63.200 0.212 0.000 1.048 90 S HN 1.081 nan 8.310 nan 0.000 0.483 91 T N -0.834 113.870 114.554 0.250 0.000 2.693 91 T HA 0.498 4.848 4.350 0.000 0.000 0.278 91 T C 0.610 175.390 174.700 0.135 0.000 0.994 91 T CA -0.999 61.216 62.100 0.192 0.000 1.033 91 T CB 1.001 70.030 68.868 0.269 0.000 1.342 91 T HN 0.389 nan 8.240 nan 0.000 0.538 92 R N 0.112 120.671 120.500 0.099 0.000 2.189 92 R HA 0.080 4.420 4.340 0.000 0.000 0.223 92 R C 1.622 177.931 176.300 0.016 0.000 1.092 92 R CA 1.388 57.485 56.100 -0.006 0.000 0.989 92 R CB -0.014 30.177 30.300 -0.182 0.000 0.876 92 R HN 0.706 nan 8.270 nan 0.000 0.457 93 E N -1.718 118.515 120.200 0.055 0.000 2.474 93 E HA 0.103 4.453 4.350 0.000 0.000 0.215 93 E C -0.360 176.192 176.600 -0.080 0.000 0.867 93 E CA 0.078 56.460 56.400 -0.031 0.000 1.135 93 E CB 0.792 30.379 29.700 -0.188 0.000 1.147 93 E HN 0.388 nan 8.360 nan 0.000 0.534 94 H N -0.725 118.525 119.070 0.299 0.000 2.747 94 H HA 0.473 5.029 4.556 0.000 0.000 0.371 94 H C -0.885 174.525 175.328 0.137 0.000 1.161 94 H CA -0.766 55.417 56.048 0.225 0.000 1.167 94 H CB 2.248 32.187 29.762 0.294 0.000 1.732 94 H HN -0.199 nan 8.280 nan 0.000 0.544 95 T N 1.220 115.829 114.554 0.091 0.000 2.893 95 T HA 0.729 5.079 4.350 0.000 0.000 0.293 95 T C -0.974 173.363 174.700 -0.606 0.000 1.027 95 T CA -0.763 61.209 62.100 -0.213 0.000 0.988 95 T CB 1.595 70.385 68.868 -0.131 0.000 1.043 95 T HN 0.742 nan 8.240 nan 0.000 0.461 96 A N 2.282 124.448 122.820 -1.091 0.000 2.515 96 A HA 0.829 5.149 4.320 0.000 0.000 0.298 96 A C -2.136 174.735 177.584 -1.189 0.000 1.059 96 A CA -0.744 50.441 52.037 -1.420 0.000 0.698 96 A CB 1.255 18.946 19.000 -2.182 0.000 1.289 96 A HN 0.761 nan 8.150 nan 0.000 0.404 97 Y N 0.945 120.913 120.300 -0.554 0.000 2.346 97 Y HA 0.581 5.131 4.550 0.000 0.000 0.332 97 Y C -0.531 175.263 175.900 -0.177 0.000 0.985 97 Y CA -0.554 57.420 58.100 -0.210 0.000 1.112 97 Y CB 1.753 40.200 38.460 -0.022 0.000 1.170 97 Y HN 0.763 nan 8.280 nan 0.000 0.447 98 Y N 0.771 121.048 120.300 -0.040 0.000 2.588 98 Y HA 0.910 5.461 4.550 0.000 0.000 0.343 98 Y C -1.733 174.191 175.900 0.040 0.000 1.065 98 Y CA -1.989 56.105 58.100 -0.010 0.000 1.038 98 Y CB 1.523 39.983 38.460 -0.001 0.000 1.297 98 Y HN 0.408 nan 8.280 nan 0.000 0.467 99 I N 2.577 123.282 120.570 0.226 0.000 2.545 99 I HA 0.419 4.589 4.170 0.000 0.000 0.292 99 I C -1.004 175.247 176.117 0.224 0.000 1.040 99 I CA -1.109 60.263 61.300 0.118 0.000 1.068 99 I CB 2.374 40.395 38.000 0.035 0.000 1.251 99 I HN 0.589 nan 8.210 nan 0.000 0.424 100 K N 4.879 125.403 120.400 0.207 0.000 2.235 100 K HA 0.850 5.170 4.320 0.000 0.000 0.266 100 K C -0.811 175.877 176.600 0.147 0.000 0.980 100 K CA -0.386 56.020 56.287 0.199 0.000 0.849 100 K CB 2.200 34.826 32.500 0.210 0.000 1.098 100 K HN 0.718 nan 8.250 nan 0.000 0.445 101 A N 2.829 125.714 122.820 0.110 0.000 2.581 101 A HA 0.502 4.822 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 -0.865 51.217 52.037 0.075 0.000 0.670 101 A CB 0.691 19.719 19.000 0.047 0.000 1.280 101 A HN 0.599 nan 8.150 nan 0.000 0.425 102 L N 1.059 122.309 121.223 0.045 0.000 2.426 102 L HA 0.160 4.500 4.340 0.000 0.000 0.271 102 L C 1.549 178.440 176.870 0.036 0.000 1.169 102 L CA -0.255 54.607 54.840 0.038 0.000 0.836 102 L CB 1.095 43.170 42.059 0.027 0.000 1.112 102 L HN 0.887 nan 8.230 nan 0.000 0.465 103 S N 1.176 116.896 115.700 0.035 0.000 2.400 103 S HA -0.200 4.270 4.470 0.000 0.000 0.232 103 S C 1.680 176.297 174.600 0.030 0.000 1.025 103 S CA 1.737 59.958 58.200 0.034 0.000 0.993 103 S CB -0.197 63.021 63.200 0.030 0.000 0.808 103 S HN 0.721 nan 8.310 nan 0.000 0.478 104 K N 0.960 121.375 120.400 0.025 0.000 2.362 104 K HA -0.022 4.298 4.320 0.000 0.000 0.200 104 K C 0.302 176.914 176.600 0.020 0.000 1.046 104 K CA 1.373 57.673 56.287 0.021 0.000 0.952 104 K CB -0.054 32.456 32.500 0.017 0.000 0.753 104 K HN 0.129 nan 8.250 nan 0.000 0.466 105 D N 0.868 121.280 120.400 0.021 0.000 2.342 105 D HA 0.002 4.642 4.640 0.000 0.000 0.221 105 D C 1.352 177.664 176.300 0.020 0.000 1.101 105 D CA -0.032 53.977 54.000 0.015 0.000 0.837 105 D CB 0.399 41.203 40.800 0.008 0.000 0.938 105 D HN 0.121 nan 8.370 nan 0.000 0.508 106 L N 1.708 122.950 121.223 0.032 0.000 2.043 106 L HA -0.109 4.231 4.340 0.000 0.000 0.212 106 L C -0.935 175.960 176.870 0.042 0.000 1.075 106 L CA 2.195 57.060 54.840 0.042 0.000 0.752 106 L CB -1.124 40.964 42.059 0.049 0.000 0.891 106 L HN -0.039 nan 8.230 nan 0.000 0.432 107 P HA -0.189 nan 4.420 nan 0.000 0.215 107 P C 1.469 178.770 177.300 0.001 0.000 1.157 107 P CA 1.511 64.643 63.100 0.053 0.000 0.863 107 P CB -0.004 31.733 31.700 0.060 0.000 0.787 108 K N -0.094 120.297 120.400 -0.015 0.000 2.148 108 K HA -0.021 4.299 4.320 0.000 0.000 0.204 108 K C 1.920 178.476 176.600 -0.074 0.000 1.050 108 K CA 1.297 57.551 56.287 -0.056 0.000 0.942 108 K CB -0.972 31.505 32.500 -0.039 0.000 0.724 108 K HN -0.079 nan 8.250 nan 0.000 0.446 109 A N 0.148 122.949 122.820 -0.033 0.000 1.877 109 A HA -0.103 4.217 4.320 0.000 0.000 0.216 109 A C 2.235 179.812 177.584 -0.013 0.000 1.186 109 A CA 1.824 53.850 52.037 -0.017 0.000 0.620 109 A CB -0.763 18.252 19.000 0.024 0.000 0.822 109 A HN 0.126 nan 8.150 nan 0.000 0.443 110 V N 0.040 119.957 119.914 0.005 0.000 2.427 110 V HA -0.248 3.872 4.120 0.000 0.000 0.248 110 V C 2.483 178.492 176.094 -0.142 0.000 1.051 110 V CA 2.201 64.536 62.300 0.058 0.000 1.048 110 V CB -0.727 31.188 31.823 0.154 0.000 0.666 110 V HN 0.745 nan 8.190 nan 0.000 0.456 111 E N 0.206 120.164 120.200 -0.404 0.000 2.051 111 E HA -0.206 4.144 4.350 0.000 0.000 0.192 111 E C 2.257 178.648 176.600 -0.349 0.000 0.991 111 E CA 1.352 57.330 56.400 -0.705 0.000 0.799 111 E CB -0.108 29.228 29.700 -0.606 0.000 0.748 111 E HN 0.559 nan 8.360 nan 0.000 0.449 112 L N 0.593 121.691 121.223 -0.209 0.000 2.046 112 L HA -0.215 4.125 4.340 0.000 0.000 0.208 112 L C 2.638 179.437 176.870 -0.119 0.000 1.077 112 L CA 0.850 55.601 54.840 -0.148 0.000 0.747 112 L CB -0.383 41.602 42.059 -0.123 0.000 0.896 112 L HN 0.261 nan 8.230 nan 0.000 0.432 113 L N -0.479 120.706 121.223 -0.064 0.000 2.017 113 L HA -0.203 4.137 4.340 0.000 0.000 0.208 113 L C 2.902 179.749 176.870 -0.039 0.000 1.073 113 L CA 1.203 56.061 54.840 0.030 0.000 0.745 113 L CB -0.690 41.483 42.059 0.190 0.000 0.894 113 L HN 0.245 nan 8.230 nan 0.000 0.432 114 A N -0.185 122.478 122.820 -0.261 0.000 1.883 114 A HA -0.301 4.019 4.320 0.000 0.000 0.217 114 A C 1.990 179.357 177.584 -0.361 0.000 1.186 114 A CA 2.213 53.811 52.037 -0.730 0.000 0.624 114 A CB -0.672 17.769 19.000 -0.932 0.000 0.822 114 A HN 0.431 nan 8.150 nan 0.000 0.444 115 D N -0.172 120.081 120.400 -0.245 0.000 2.097 115 D HA -0.119 4.521 4.640 0.000 0.000 0.195 115 D C 1.761 177.995 176.300 -0.110 0.000 0.989 115 D CA 1.366 55.274 54.000 -0.154 0.000 0.827 115 D CB -0.246 40.477 40.800 -0.129 0.000 0.966 115 D HN 0.484 nan 8.370 nan 0.000 0.456 116 I N -0.193 120.318 120.570 -0.099 0.000 2.142 116 I HA -0.223 3.947 4.170 0.000 0.000 0.240 116 I C 2.539 178.597 176.117 -0.099 0.000 1.078 116 I CA 0.798 62.048 61.300 -0.082 0.000 1.343 116 I CB -0.300 37.661 38.000 -0.065 0.000 1.046 116 I HN -0.022 nan 8.210 nan 0.000 0.405 117 V N 0.188 120.059 119.914 -0.072 0.000 2.720 117 V HA -0.260 3.860 4.120 0.000 0.000 0.256 117 V C 1.905 178.039 176.094 0.067 0.000 1.082 117 V CA 2.001 64.319 62.300 0.030 0.000 1.101 117 V CB -0.248 31.659 31.823 0.140 0.000 0.693 117 V HN 0.530 nan 8.190 nan 0.000 0.479 118 Q N -0.968 118.821 119.800 -0.018 0.000 2.422 118 Q HA 0.223 4.563 4.340 0.000 0.000 0.255 118 Q C 0.699 176.683 176.000 -0.028 0.000 0.864 118 Q CA 0.396 56.191 55.803 -0.013 0.000 0.968 118 Q CB 0.354 29.060 28.738 -0.054 0.000 1.130 118 Q HN 0.538 nan 8.270 nan 0.000 0.556 119 N N 0.304 118.976 118.700 -0.046 0.000 2.338 119 N HA 0.099 4.839 4.740 0.000 0.000 0.251 119 N C -0.623 174.863 175.510 -0.039 0.000 1.199 119 N CA -0.078 52.947 53.050 -0.042 0.000 0.879 119 N CB 0.679 39.137 38.487 -0.047 0.000 1.159 119 N HN 0.103 nan 8.380 nan 0.000 0.514 120 C N 1.281 120.556 119.300 -0.041 0.000 2.523 120 C HA 0.030 4.490 4.460 0.000 0.000 0.406 120 C C 2.190 177.160 174.990 -0.034 0.000 1.449 120 C CA 0.212 59.206 59.018 -0.040 0.000 1.588 120 C CB -0.698 27.010 27.740 -0.054 0.000 2.514 120 C HN 0.479 nan 8.230 nan 0.000 0.606 121 S N 4.051 119.736 115.700 -0.025 0.000 2.343 121 S HA -0.058 4.412 4.470 0.000 0.000 0.219 121 S C 1.035 175.621 174.600 -0.024 0.000 1.033 121 S CA 1.396 59.584 58.200 -0.022 0.000 1.014 121 S CB -0.392 62.800 63.200 -0.014 0.000 0.915 121 S HN 0.932 nan 8.310 nan 0.000 0.435 122 L N 1.224 122.435 121.223 -0.019 0.000 3.512 122 L HA -0.133 4.207 4.340 0.000 0.000 0.446 122 L C -0.661 176.197 176.870 -0.021 0.000 1.290 122 L CA -0.330 54.496 54.840 -0.023 0.000 0.871 122 L CB -1.525 40.507 42.059 -0.045 0.000 1.767 122 L HN 0.325 nan 8.230 nan 0.000 0.855 123 E N 0.767 120.962 120.200 -0.008 0.000 2.415 123 E HA -0.007 4.344 4.350 0.000 0.000 0.263 123 E C 0.965 177.562 176.600 -0.005 0.000 0.995 123 E CA -0.146 56.250 56.400 -0.007 0.000 0.915 123 E CB 0.691 30.390 29.700 -0.001 0.000 0.951 123 E HN 0.206 nan 8.360 nan 0.000 0.449 124 D N 1.978 122.370 120.400 -0.013 0.000 2.172 124 D HA -0.188 4.452 4.640 0.000 0.000 0.196 124 D C 1.742 178.044 176.300 0.003 0.000 0.999 124 D CA 2.035 56.027 54.000 -0.013 0.000 0.856 124 D CB 0.031 40.821 40.800 -0.017 0.000 0.934 124 D HN 0.479 nan 8.370 nan 0.000 0.453 125 S N 0.174 115.878 115.700 0.008 0.000 2.406 125 S HA -0.172 4.298 4.470 0.000 0.000 0.228 125 S C 1.972 176.589 174.600 0.028 0.000 1.020 125 S CA 0.848 59.057 58.200 0.015 0.000 0.965 125 S CB -0.139 63.067 63.200 0.010 0.000 0.798 125 S HN 0.041 nan 8.310 nan 0.000 0.488 126 Q N 1.507 121.326 119.800 0.031 0.000 2.119 126 Q HA 0.163 4.503 4.340 0.000 0.000 0.201 126 Q C 1.884 177.937 176.000 0.088 0.000 0.972 126 Q CA 1.466 57.297 55.803 0.048 0.000 0.847 126 Q CB -0.661 28.102 28.738 0.041 0.000 0.903 126 Q HN 0.696 nan 8.270 nan 0.000 0.433 127 I N 0.497 121.121 120.570 0.091 0.000 2.286 127 I HA -0.236 3.934 4.170 0.000 0.000 0.248 127 I C 1.823 178.062 176.117 0.203 0.000 1.115 127 I CA 1.030 62.428 61.300 0.164 0.000 1.392 127 I CB -0.173 37.829 38.000 0.004 0.000 1.065 127 I HN 0.213 nan 8.210 nan 0.000 0.418 128 E N 0.928 121.189 120.200 0.102 0.000 2.152 128 E HA -0.140 4.210 4.350 0.000 0.000 0.192 128 E C 2.082 178.723 176.600 0.068 0.000 0.983 128 E CA 0.908 57.359 56.400 0.085 0.000 0.818 128 E CB -0.064 29.662 29.700 0.044 0.000 0.758 128 E HN 0.492 nan 8.360 nan 0.000 0.467 129 K N 0.655 121.088 120.400 0.055 0.000 2.025 129 K HA -0.086 4.234 4.320 0.000 0.000 0.207 129 K C 1.894 178.494 176.600 0.000 0.000 1.049 129 K CA 0.843 57.146 56.287 0.027 0.000 0.933 129 K CB 0.032 32.548 32.500 0.027 0.000 0.714 129 K HN -0.043 nan 8.250 nan 0.000 0.438 130 E N 0.856 121.059 120.200 0.005 0.000 2.204 130 E HA -0.175 4.175 4.350 0.000 0.000 0.195 130 E C 1.885 178.281 176.600 -0.340 0.000 0.990 130 E CA 0.809 57.124 56.400 -0.143 0.000 0.821 130 E CB -0.144 29.479 29.700 -0.128 0.000 0.750 130 E HN 0.236 nan 8.360 nan 0.000 0.477 131 R N 0.768 121.197 120.500 -0.119 0.000 2.083 131 R HA -0.148 4.192 4.340 0.000 0.000 0.237 131 R C 1.600 177.825 176.300 -0.126 0.000 1.137 131 R CA 1.650 57.695 56.100 -0.091 0.000 0.951 131 R CB 0.058 30.441 30.300 0.138 0.000 0.851 131 R HN 0.099 nan 8.270 nan 0.000 0.434 132 D N -0.366 119.992 120.400 -0.070 0.000 2.144 132 D HA -0.111 4.529 4.640 0.000 0.000 0.200 132 D C 1.950 178.205 176.300 -0.074 0.000 0.978 132 D CA 1.002 54.970 54.000 -0.053 0.000 0.833 132 D CB -0.016 40.771 40.800 -0.021 0.000 0.961 132 D HN 0.092 nan 8.370 nan 0.000 0.470 133 V N 1.668 121.523 119.914 -0.099 0.000 2.287 133 V HA -0.233 3.887 4.120 0.000 0.000 0.248 133 V C 2.584 178.609 176.094 -0.115 0.000 1.053 133 V CA 1.189 63.444 62.300 -0.074 0.000 1.027 133 V CB -0.370 31.433 31.823 -0.033 0.000 0.646 133 V HN 0.173 nan 8.190 nan 0.000 0.447 134 I N -0.507 119.884 120.570 -0.298 0.000 2.208 134 I HA -0.277 3.893 4.170 0.000 0.000 0.245 134 I C 2.344 178.392 176.117 -0.115 0.000 1.097 134 I CA 1.593 62.716 61.300 -0.296 0.000 1.363 134 I CB -0.359 37.310 38.000 -0.551 0.000 1.051 134 I HN 0.266 nan 8.210 nan 0.000 0.413 135 L N -0.013 121.147 121.223 -0.105 0.000 2.083 135 L HA -0.255 4.085 4.340 0.000 0.000 0.209 135 L C 2.625 179.480 176.870 -0.026 0.000 1.083 135 L CA 1.506 56.316 54.840 -0.050 0.000 0.752 135 L CB -0.557 41.480 42.059 -0.036 0.000 0.899 135 L HN 0.326 nan 8.230 nan 0.000 0.433 136 Q N -0.364 119.423 119.800 -0.023 0.000 2.167 136 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 136 Q C 2.048 178.054 176.000 0.010 0.000 0.970 136 Q CA 1.222 57.023 55.803 -0.003 0.000 0.855 136 Q CB -0.001 28.737 28.738 0.000 0.000 0.911 136 Q HN 0.532 nan 8.270 nan 0.000 0.438 137 E N 0.509 120.723 120.200 0.022 0.000 2.150 137 E HA -0.126 4.224 4.350 0.000 0.000 0.193 137 E C 1.955 178.570 176.600 0.025 0.000 0.985 137 E CA 0.574 57.006 56.400 0.053 0.000 0.814 137 E CB 0.036 29.816 29.700 0.134 0.000 0.752 137 E HN 0.322 nan 8.360 nan 0.000 0.466 138 L N 0.864 122.089 121.223 0.003 0.000 2.046 138 L HA -0.234 4.106 4.340 0.000 0.000 0.208 138 L C 2.501 179.364 176.870 -0.013 0.000 1.077 138 L CA 1.268 56.097 54.840 -0.020 0.000 0.747 138 L CB -0.389 41.654 42.059 -0.026 0.000 0.896 138 L HN 0.189 nan 8.230 nan 0.000 0.432 139 Q N -0.136 119.662 119.800 -0.002 0.000 2.079 139 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 139 Q C 2.040 178.044 176.000 0.006 0.000 0.974 139 Q CA 1.476 57.282 55.803 0.004 0.000 0.840 139 Q CB -0.080 28.663 28.738 0.008 0.000 0.898 139 Q HN 0.596 nan 8.270 nan 0.000 0.430 140 E N 0.758 120.964 120.200 0.009 0.000 2.072 140 E HA -0.144 4.206 4.350 0.000 0.000 0.191 140 E C 1.768 178.370 176.600 0.003 0.000 0.985 140 E CA 0.835 57.241 56.400 0.011 0.000 0.801 140 E CB -0.082 29.629 29.700 0.019 0.000 0.750 140 E HN 0.310 nan 8.360 nan 0.000 0.452 141 N N 1.331 120.026 118.700 -0.008 0.000 2.223 141 N HA -0.142 4.598 4.740 0.000 0.000 0.185 141 N C 1.160 176.648 175.510 -0.037 0.000 1.016 141 N CA 1.038 54.071 53.050 -0.028 0.000 0.863 141 N CB -0.268 38.188 38.487 -0.053 0.000 0.983 141 N HN 0.135 nan 8.380 nan 0.000 0.429 142 D N -0.623 119.762 120.400 -0.025 0.000 2.263 142 D HA -0.081 4.559 4.640 0.000 0.000 0.208 142 D C 1.707 178.021 176.300 0.024 0.000 0.971 142 D CA 1.081 55.071 54.000 -0.015 0.000 0.867 142 D CB -0.324 40.481 40.800 0.008 0.000 0.929 142 D HN 0.454 nan 8.370 nan 0.000 0.492 143 T N -3.157 111.406 114.554 0.016 0.000 3.100 143 T HA 0.046 4.396 4.350 0.000 0.000 0.253 143 T C 0.989 175.692 174.700 0.005 0.000 1.118 143 T CA -0.197 61.914 62.100 0.018 0.000 1.058 143 T CB 0.092 68.967 68.868 0.012 0.000 0.953 143 T HN -0.096 nan 8.240 nan 0.000 0.515 144 S N 1.049 116.747 115.700 -0.003 0.000 2.464 144 S HA 0.410 4.880 4.470 0.000 0.000 0.313 144 S C 1.184 175.759 174.600 -0.042 0.000 1.078 144 S CA -0.763 57.427 58.200 -0.017 0.000 1.096 144 S CB -0.133 63.060 63.200 -0.013 0.000 1.032 144 S HN 0.407 nan 8.310 nan 0.000 0.498 145 M N 3.378 122.907 119.600 -0.118 0.000 2.202 145 M HA -0.118 4.362 4.480 0.000 0.000 0.262 145 M C 2.397 178.554 176.300 -0.238 0.000 1.063 145 M CA 1.344 56.503 55.300 -0.235 0.000 1.097 145 M CB -0.234 31.887 32.600 -0.798 0.000 1.382 145 M HN 0.652 nan 8.290 nan 0.000 0.413 146 R N 0.653 121.094 120.500 -0.099 0.000 2.066 146 R HA -0.157 4.183 4.340 0.000 0.000 0.232 146 R C 1.445 177.823 176.300 0.130 0.000 1.131 146 R CA 1.844 58.048 56.100 0.174 0.000 0.955 146 R CB -0.131 30.299 30.300 0.215 0.000 0.851 146 R HN 0.287 nan 8.270 nan 0.000 0.432 147 D N -0.027 120.391 120.400 0.030 0.000 2.144 147 D HA -0.119 4.521 4.640 0.000 0.000 0.199 147 D C 1.943 178.196 176.300 -0.079 0.000 0.984 147 D CA 0.928 54.924 54.000 -0.007 0.000 0.834 147 D CB -0.106 40.662 40.800 -0.052 0.000 0.955 147 D HN 0.083 nan 8.370 nan 0.000 0.465 148 V N 0.535 120.335 119.914 -0.189 0.000 2.295 148 V HA -0.174 3.946 4.120 0.000 0.000 0.246 148 V C 2.548 178.279 176.094 -0.606 0.000 1.049 148 V CA 1.062 63.057 62.300 -0.507 0.000 1.024 148 V CB -0.428 30.980 31.823 -0.692 0.000 0.648 148 V HN 0.073 nan 8.190 nan 0.000 0.447 149 V N -0.910 118.836 119.914 -0.280 0.000 2.407 149 V HA -0.237 3.883 4.120 0.000 0.000 0.248 149 V C 2.133 178.156 176.094 -0.118 0.000 1.055 149 V CA 2.122 64.341 62.300 -0.136 0.000 1.049 149 V CB -0.420 31.441 31.823 0.063 0.000 0.662 149 V HN 0.508 nan 8.190 nan 0.000 0.455 150 F N 0.417 120.342 119.950 -0.040 0.000 2.259 150 F HA -0.046 4.481 4.527 0.000 0.000 0.298 150 F C 2.300 178.187 175.800 0.145 0.000 1.088 150 F CA 1.480 59.498 58.000 0.030 0.000 1.358 150 F CB -0.397 38.567 39.000 -0.061 0.000 1.040 150 F HN 0.241 nan 8.300 nan 0.000 0.505 151 N N -0.897 117.891 118.700 0.147 0.000 2.270 151 N HA -0.174 4.566 4.740 0.000 0.000 0.181 151 N C 1.778 177.429 175.510 0.235 0.000 1.016 151 N CA 1.008 54.126 53.050 0.113 0.000 0.870 151 N CB -0.448 38.020 38.487 -0.033 0.000 0.979 151 N HN 0.188 nan 8.380 nan 0.000 0.431 152 Y N 0.898 121.217 120.300 0.031 0.000 2.242 152 Y HA -0.028 4.522 4.550 0.000 0.000 0.291 152 Y C 2.159 178.066 175.900 0.012 0.000 1.137 152 Y CA 0.079 58.176 58.100 -0.005 0.000 1.181 152 Y CB -0.871 37.560 38.460 -0.048 0.000 0.989 152 Y HN -0.008 nan 8.280 nan 0.000 0.527 153 L N -0.354 120.982 121.223 0.187 0.000 2.046 153 L HA -0.214 4.126 4.340 0.000 0.000 0.208 153 L C 2.087 178.976 176.870 0.032 0.000 1.077 153 L CA 2.013 56.889 54.840 0.060 0.000 0.747 153 L CB -0.831 41.219 42.059 -0.015 0.000 0.896 153 L HN 0.148 nan 8.230 nan 0.000 0.432 154 H N -0.836 118.309 119.070 0.125 0.000 2.389 154 H HA 0.061 4.617 4.556 0.000 0.000 0.299 154 H C 2.190 177.594 175.328 0.128 0.000 1.081 154 H CA 1.366 57.536 56.048 0.205 0.000 1.345 154 H CB -0.369 29.547 29.762 0.257 0.000 1.393 154 H HN 0.479 nan 8.280 nan 0.000 0.520 155 A N -0.528 122.419 122.820 0.213 0.000 1.908 155 A HA -0.223 4.097 4.320 0.000 0.000 0.218 155 A C 2.438 180.024 177.584 0.003 0.000 1.181 155 A CA 2.325 54.424 52.037 0.103 0.000 0.627 155 A CB -0.938 18.115 19.000 0.088 0.000 0.818 155 A HN 0.464 nan 8.150 nan 0.000 0.445 156 T N -1.373 113.148 114.554 -0.055 0.000 2.939 156 T HA 0.234 4.584 4.350 0.000 0.000 0.254 156 T C 2.038 176.564 174.700 -0.291 0.000 1.041 156 T CA 1.396 63.407 62.100 -0.149 0.000 1.142 156 T CB -0.376 68.406 68.868 -0.143 0.000 0.874 156 T HN 0.494 nan 8.240 nan 0.000 0.452 157 A N 0.318 122.881 122.820 -0.428 0.000 1.933 157 A HA 0.122 4.442 4.320 0.000 0.000 0.218 157 A C 1.159 178.167 177.584 -0.960 0.000 1.175 157 A CA 1.176 52.653 52.037 -0.933 0.000 0.628 157 A CB -0.546 17.812 19.000 -1.069 0.000 0.814 157 A HN 0.565 nan 8.150 nan 0.000 0.444 158 F N 0.637 120.479 119.950 -0.180 0.000 2.850 158 F HA 0.201 4.728 4.527 0.000 0.000 0.306 158 F C 0.716 176.471 175.800 -0.075 0.000 1.162 158 F CA -0.940 57.004 58.000 -0.095 0.000 1.327 158 F CB -0.342 38.645 39.000 -0.021 0.000 0.953 158 F HN 0.364 nan 8.300 nan 0.000 0.507 159 Q N -0.167 119.632 119.800 -0.002 0.000 2.304 159 Q HA 0.300 4.640 4.340 0.000 0.000 0.301 159 Q C 1.155 177.162 176.000 0.012 0.000 1.063 159 Q CA 0.837 56.634 55.803 -0.010 0.000 0.947 159 Q CB 0.418 29.114 28.738 -0.069 0.000 1.201 159 Q HN 0.549 nan 8.270 nan 0.000 0.389 160 G N 1.704 110.511 108.800 0.012 0.000 2.179 160 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 160 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 160 G C 0.172 175.085 174.900 0.022 0.000 0.977 160 G CA 0.418 45.525 45.100 0.012 0.000 0.641 160 G HN 1.238 nan 8.290 nan 0.000 0.533 161 T N -3.715 110.861 114.554 0.036 0.000 2.907 161 T HA 0.736 5.086 4.350 0.000 0.000 0.290 161 T C -1.659 173.034 174.700 -0.012 0.000 1.066 161 T CA -0.957 61.153 62.100 0.017 0.000 1.012 161 T CB 2.750 71.639 68.868 0.034 0.000 1.184 161 T HN -0.145 nan 8.240 nan 0.000 0.522 162 P HA 0.143 nan 4.420 nan 0.000 0.220 162 P C 1.485 178.708 177.300 -0.127 0.000 1.148 162 P CA 0.557 63.608 63.100 -0.081 0.000 0.803 162 P CB 0.011 31.646 31.700 -0.108 0.000 0.782 163 L N -1.466 119.640 121.223 -0.195 0.000 2.465 163 L HA -0.031 4.309 4.340 0.000 0.000 0.224 163 L C 2.109 178.973 176.870 -0.009 0.000 1.145 163 L CA 0.596 55.257 54.840 -0.298 0.000 0.834 163 L CB -0.579 41.015 42.059 -0.775 0.000 0.944 163 L HN -0.015 nan 8.230 nan 0.000 0.451 164 A N -0.924 121.944 122.820 0.078 0.000 2.067 164 A HA -0.060 4.260 4.320 0.000 0.000 0.217 164 A C 1.125 178.754 177.584 0.075 0.000 1.156 164 A CA 0.271 52.397 52.037 0.147 0.000 0.683 164 A CB -0.154 18.907 19.000 0.102 0.000 0.808 164 A HN 0.382 nan 8.150 nan 0.000 0.455 165 Q N 1.042 120.848 119.800 0.009 0.000 2.373 165 Q HA 0.340 4.680 4.340 0.000 0.000 0.255 165 Q C 0.388 176.357 176.000 -0.051 0.000 0.980 165 Q CA 0.056 55.849 55.803 -0.018 0.000 0.882 165 Q CB 0.752 29.471 28.738 -0.031 0.000 1.249 165 Q HN 0.570 nan 8.270 nan 0.000 0.438 166 S N 0.228 115.894 115.700 -0.057 0.000 2.632 166 S HA 0.177 4.647 4.470 0.000 0.000 0.267 166 S C 0.969 175.497 174.600 -0.121 0.000 1.276 166 S CA -0.894 57.245 58.200 -0.101 0.000 0.998 166 S CB 1.076 64.218 63.200 -0.097 0.000 0.953 166 S HN 0.438 nan 8.310 nan 0.000 0.547 167 V N 1.594 121.411 119.914 -0.162 0.000 2.379 167 V HA -0.087 4.033 4.120 0.000 0.000 0.245 167 V C 2.390 178.352 176.094 -0.219 0.000 1.044 167 V CA 2.035 64.243 62.300 -0.153 0.000 1.036 167 V CB -1.202 30.529 31.823 -0.153 0.000 0.664 167 V HN 0.885 nan 8.190 nan 0.000 0.453 168 E N 0.324 120.297 120.200 -0.377 0.000 2.274 168 E HA 0.258 4.608 4.350 0.000 0.000 0.194 168 E C 1.127 177.641 176.600 -0.143 0.000 0.996 168 E CA 0.700 56.833 56.400 -0.446 0.000 0.840 168 E CB -0.287 29.087 29.700 -0.543 0.000 0.772 168 E HN 0.643 nan 8.360 nan 0.000 0.491 169 G N 1.251 109.988 108.800 -0.105 0.000 2.787 169 G HA2 -0.170 3.790 3.960 0.000 0.000 0.685 169 G HA3 -0.170 3.790 3.960 0.000 0.000 0.685 169 G C -2.558 172.321 174.900 -0.035 0.000 1.437 169 G CA -0.564 44.509 45.100 -0.045 0.000 0.872 169 G HN 0.034 nan 8.290 nan 0.000 0.566 170 P HA 0.240 nan 4.420 nan 0.000 0.274 170 P C 1.259 178.558 177.300 -0.001 0.000 1.231 170 P CA 0.447 63.542 63.100 -0.009 0.000 0.790 170 P CB 1.274 32.972 31.700 -0.003 0.000 0.951 171 S N 0.847 116.546 115.700 -0.002 0.000 2.400 171 S HA -0.226 4.244 4.470 0.000 0.000 0.232 171 S C 1.748 176.356 174.600 0.013 0.000 1.025 171 S CA 1.408 59.609 58.200 0.002 0.000 0.993 171 S CB -0.849 62.352 63.200 0.000 0.000 0.808 171 S HN 0.475 nan 8.310 nan 0.000 0.478 172 E N 2.091 122.298 120.200 0.012 0.000 2.150 172 E HA -0.045 4.305 4.350 0.000 0.000 0.193 172 E C 1.728 178.342 176.600 0.023 0.000 0.985 172 E CA 1.125 57.534 56.400 0.015 0.000 0.814 172 E CB -0.519 29.186 29.700 0.009 0.000 0.752 172 E HN 0.552 nan 8.360 nan 0.000 0.466 173 N N -0.796 117.919 118.700 0.025 0.000 2.216 173 N HA -0.092 4.648 4.740 0.000 0.000 0.183 173 N C 1.616 177.169 175.510 0.072 0.000 1.017 173 N CA 1.110 54.181 53.050 0.035 0.000 0.861 173 N CB -0.138 38.366 38.487 0.029 0.000 0.986 173 N HN 0.047 nan 8.380 nan 0.000 0.428 174 V N 1.115 121.078 119.914 0.083 0.000 2.407 174 V HA -0.171 3.949 4.120 0.000 0.000 0.248 174 V C 2.045 178.230 176.094 0.153 0.000 1.055 174 V CA 1.489 63.873 62.300 0.141 0.000 1.049 174 V CB -0.350 31.500 31.823 0.044 0.000 0.662 174 V HN 0.305 nan 8.190 nan 0.000 0.455 175 R N -0.018 120.529 120.500 0.078 0.000 2.189 175 R HA -0.029 4.311 4.340 0.000 0.000 0.218 175 R C 2.011 178.340 176.300 0.049 0.000 1.074 175 R CA 0.872 57.009 56.100 0.061 0.000 0.991 175 R CB -0.109 30.211 30.300 0.033 0.000 0.883 175 R HN 0.477 nan 8.270 nan 0.000 0.457 176 K N -0.018 120.405 120.400 0.038 0.000 2.367 176 K HA 0.202 4.522 4.320 0.000 0.000 0.195 176 K C 0.198 176.786 176.600 -0.021 0.000 1.060 176 K CA -0.197 56.096 56.287 0.009 0.000 1.022 176 K CB 0.540 33.043 32.500 0.005 0.000 0.894 176 K HN -0.005 nan 8.250 nan 0.000 0.540 177 L N 2.850 124.058 121.223 -0.026 0.000 2.578 177 L HA -0.059 4.281 4.340 0.000 0.000 0.279 177 L C 0.586 177.338 176.870 -0.197 0.000 1.227 177 L CA 0.051 54.820 54.840 -0.119 0.000 0.900 177 L CB 0.329 42.285 42.059 -0.172 0.000 1.144 177 L HN 0.193 nan 8.230 nan 0.000 0.496 178 S N 3.194 118.790 115.700 -0.174 0.000 2.704 178 S HA 0.392 4.862 4.470 0.000 0.000 0.305 178 S C 0.771 175.252 174.600 -0.198 0.000 1.107 178 S CA -0.951 57.151 58.200 -0.164 0.000 0.993 178 S CB 1.829 64.973 63.200 -0.093 0.000 1.110 178 S HN 0.670 nan 8.310 nan 0.000 0.534 179 R N 0.132 120.534 120.500 -0.163 0.000 2.127 179 R HA -0.116 4.224 4.340 0.000 0.000 0.238 179 R C 2.190 178.426 176.300 -0.107 0.000 1.134 179 R CA 1.563 57.575 56.100 -0.147 0.000 0.975 179 R CB -1.029 29.210 30.300 -0.101 0.000 0.865 179 R HN 0.828 nan 8.270 nan 0.000 0.447 180 A N 1.288 124.058 122.820 -0.083 0.000 1.858 180 A HA -0.199 4.121 4.320 0.000 0.000 0.216 180 A C 1.678 179.234 177.584 -0.047 0.000 1.190 180 A CA 1.859 53.863 52.037 -0.055 0.000 0.617 180 A CB -0.584 18.391 19.000 -0.043 0.000 0.827 180 A HN 0.385 nan 8.150 nan 0.000 0.443 181 D N 0.159 120.522 120.400 -0.061 0.000 2.133 181 D HA -0.155 4.485 4.640 0.000 0.000 0.195 181 D C 2.010 178.300 176.300 -0.016 0.000 0.997 181 D CA 1.401 55.378 54.000 -0.038 0.000 0.840 181 D CB -0.340 40.420 40.800 -0.067 0.000 0.947 181 D HN 0.490 nan 8.370 nan 0.000 0.452 182 L N 0.763 121.938 121.223 -0.080 0.000 2.023 182 L HA -0.129 4.211 4.340 0.000 0.000 0.205 182 L C 2.833 179.706 176.870 0.006 0.000 1.073 182 L CA 1.633 56.442 54.840 -0.053 0.000 0.745 182 L CB -1.207 40.755 42.059 -0.162 0.000 0.900 182 L HN 0.112 nan 8.230 nan 0.000 0.435 183 T N -2.690 111.841 114.554 -0.039 0.000 2.759 183 T HA -0.275 4.075 4.350 0.000 0.000 0.269 183 T C 1.650 176.336 174.700 -0.022 0.000 1.042 183 T CA 1.614 63.690 62.100 -0.041 0.000 1.140 183 T CB -0.337 68.504 68.868 -0.046 0.000 0.864 183 T HN 0.370 nan 8.240 nan 0.000 0.455 184 E N -0.039 120.163 120.200 0.004 0.000 2.031 184 E HA -0.178 4.172 4.350 0.000 0.000 0.193 184 E C 2.016 178.642 176.600 0.042 0.000 0.994 184 E CA 1.132 57.540 56.400 0.014 0.000 0.800 184 E CB -0.359 29.358 29.700 0.028 0.000 0.752 184 E HN 0.678 nan 8.360 nan 0.000 0.447 185 Y N 1.244 121.540 120.300 -0.008 0.000 2.114 185 Y HA -0.266 4.284 4.550 0.000 0.000 0.282 185 Y C 1.926 177.857 175.900 0.052 0.000 1.165 185 Y CA 1.867 60.016 58.100 0.082 0.000 1.148 185 Y CB -0.352 38.139 38.460 0.052 0.000 0.972 185 Y HN 0.046 nan 8.280 nan 0.000 0.504 186 L N -0.179 120.975 121.223 -0.115 0.000 2.017 186 L HA -0.254 4.086 4.340 0.000 0.000 0.208 186 L C 2.877 179.627 176.870 -0.200 0.000 1.073 186 L CA 1.810 56.440 54.840 -0.350 0.000 0.745 186 L CB -0.986 40.890 42.059 -0.306 0.000 0.894 186 L HN 0.427 nan 8.230 nan 0.000 0.432 187 S N -0.303 115.324 115.700 -0.122 0.000 2.382 187 S HA -0.265 4.205 4.470 0.000 0.000 0.228 187 S C 2.132 176.659 174.600 -0.121 0.000 1.027 187 S CA 1.209 59.359 58.200 -0.084 0.000 0.991 187 S CB -0.396 62.766 63.200 -0.063 0.000 0.823 187 S HN 0.330 nan 8.310 nan 0.000 0.469 188 R N -0.201 120.169 120.500 -0.216 0.000 2.090 188 R HA 0.022 4.362 4.340 0.000 0.000 0.228 188 R C 2.331 178.328 176.300 -0.505 0.000 1.110 188 R CA 1.567 57.445 56.100 -0.370 0.000 0.973 188 R CB -0.150 29.855 30.300 -0.493 0.000 0.869 188 R HN 0.618 nan 8.270 nan 0.000 0.440 189 H N -2.193 116.763 119.070 -0.191 0.000 2.476 189 H HA 0.035 4.592 4.556 0.000 0.000 0.292 189 H C 0.099 175.453 175.328 0.043 0.000 1.019 189 H CA 0.397 56.346 56.048 -0.165 0.000 1.330 189 H CB 0.198 29.726 29.762 -0.391 0.000 1.451 189 H HN 0.060 nan 8.280 nan 0.000 0.535 190 Y N 3.149 123.396 120.300 -0.089 0.000 2.623 190 Y HA 0.123 4.673 4.550 0.000 0.000 0.341 190 Y C 0.443 176.335 175.900 -0.013 0.000 1.292 190 Y CA -0.402 57.683 58.100 -0.025 0.000 1.840 190 Y CB -0.495 37.967 38.460 0.003 0.000 1.865 190 Y HN -0.143 nan 8.280 nan 0.000 0.440 191 K N -0.133 120.316 120.400 0.083 0.000 2.267 191 K HA 0.594 4.914 4.320 0.000 0.000 0.246 191 K C 0.884 177.507 176.600 0.038 0.000 0.954 191 K CA -0.333 55.984 56.287 0.050 0.000 0.824 191 K CB 1.992 34.502 32.500 0.016 0.000 1.167 191 K HN 0.302 nan 8.250 nan 0.000 0.431 192 A N 2.843 125.692 122.820 0.049 0.000 1.917 192 A HA -0.104 4.216 4.320 0.000 0.000 0.219 192 A C -0.805 176.787 177.584 0.014 0.000 1.182 192 A CA 1.665 53.727 52.037 0.042 0.000 0.633 192 A CB -1.269 17.764 19.000 0.055 0.000 0.819 192 A HN 0.519 nan 8.150 nan 0.000 0.448 193 P HA -0.073 nan 4.420 nan 0.000 0.230 193 P C 0.962 178.266 177.300 0.007 0.000 1.158 193 P CA 0.768 63.874 63.100 0.010 0.000 0.769 193 P CB 0.079 31.788 31.700 0.015 0.000 0.807 194 R N -1.781 118.718 120.500 -0.001 0.000 2.432 194 R HA 0.341 4.681 4.340 0.000 0.000 0.260 194 R C 0.588 176.870 176.300 -0.029 0.000 0.935 194 R CA 0.211 56.304 56.100 -0.011 0.000 1.080 194 R CB 0.146 30.429 30.300 -0.028 0.000 1.155 194 R HN 0.332 nan 8.270 nan 0.000 0.531 195 M N 0.372 119.955 119.600 -0.029 0.000 2.664 195 M HA 0.433 4.913 4.480 0.000 0.000 0.314 195 M C -0.774 175.506 176.300 -0.033 0.000 1.200 195 M CA -0.984 54.293 55.300 -0.038 0.000 0.916 195 M CB 2.986 35.555 32.600 -0.052 0.000 1.717 195 M HN -0.348 nan 8.290 nan 0.000 0.470 196 V N 2.581 122.492 119.914 -0.006 0.000 2.569 196 V HA 0.387 4.507 4.120 0.000 0.000 0.301 196 V C -1.229 174.874 176.094 0.015 0.000 1.044 196 V CA -0.743 61.552 62.300 -0.009 0.000 0.874 196 V CB 2.050 33.873 31.823 0.001 0.000 1.002 196 V HN 0.663 nan 8.190 nan 0.000 0.424 197 L N 5.424 126.598 121.223 -0.083 0.000 2.255 197 L HA 0.861 5.201 4.340 0.000 0.000 0.289 197 L C 0.251 177.127 176.870 0.010 0.000 1.046 197 L CA 0.289 55.075 54.840 -0.090 0.000 0.816 197 L CB 0.656 42.526 42.059 -0.315 0.000 1.197 197 L HN 0.785 nan 8.230 nan 0.000 0.427 198 A N 4.391 127.279 122.820 0.113 0.000 2.356 198 A HA 1.011 5.331 4.320 0.000 0.000 0.323 198 A C -0.880 176.760 177.584 0.094 0.000 1.119 198 A CA -0.030 52.034 52.037 0.046 0.000 0.790 198 A CB 1.538 20.470 19.000 -0.113 0.000 1.273 198 A HN 1.182 nan 8.150 nan 0.000 0.452 199 A N -0.091 122.756 122.820 0.045 0.000 2.574 199 A HA 0.885 5.205 4.320 0.000 0.000 0.297 199 A C -0.645 176.954 177.584 0.025 0.000 1.062 199 A CA 0.125 52.200 52.037 0.063 0.000 0.686 199 A CB 1.215 20.262 19.000 0.079 0.000 1.285 199 A HN 2.548 nan 8.150 nan 0.000 0.403 200 A N 0.439 123.273 122.820 0.024 0.000 2.486 200 A HA 1.043 5.363 4.320 0.000 0.000 0.300 200 A C 0.210 177.805 177.584 0.018 0.000 1.048 200 A CA 0.269 52.308 52.037 0.003 0.000 0.696 200 A CB 1.222 20.204 19.000 -0.030 0.000 1.278 200 A HN 2.903 nan 8.150 nan 0.000 0.405 201 G N -0.107 108.702 108.800 0.015 0.000 2.270 201 G HA2 0.476 4.436 3.960 0.000 0.000 0.268 201 G HA3 0.476 4.436 3.960 0.000 0.000 0.268 201 G C 0.228 175.141 174.900 0.022 0.000 1.312 201 G CA 0.023 45.135 45.100 0.020 0.000 1.050 201 G HN 1.844 nan 8.290 nan 0.000 0.474 202 G N 0.637 109.452 108.800 0.025 0.000 2.865 202 G HA2 0.693 4.653 3.960 0.000 0.000 0.292 202 G HA3 0.693 4.653 3.960 0.000 0.000 0.292 202 G C -0.023 174.894 174.900 0.029 0.000 0.800 202 G CA 1.009 46.123 45.100 0.024 0.000 1.838 202 G HN 1.751 nan 8.290 nan 0.000 0.535 203 L N -2.079 119.163 121.223 0.032 0.000 2.671 203 L HA 0.762 5.102 4.340 0.000 0.000 0.259 203 L C -0.895 176.001 176.870 0.044 0.000 1.021 203 L CA -1.300 53.562 54.840 0.038 0.000 0.871 203 L CB 1.479 43.564 42.059 0.044 0.000 1.472 203 L HN 0.134 nan 8.230 nan 0.000 0.410 204 E N -0.491 119.737 120.200 0.046 0.000 2.202 204 E HA 0.242 4.592 4.350 0.000 0.000 0.272 204 E C -0.361 176.289 176.600 0.084 0.000 0.951 204 E CA -0.821 55.616 56.400 0.061 0.000 0.813 204 E CB 1.990 31.717 29.700 0.045 0.000 1.151 204 E HN 0.777 nan 8.360 nan 0.000 0.398 205 H N 3.897 122.970 119.070 0.004 0.000 2.319 205 H HA -0.170 4.386 4.556 0.000 0.000 0.299 205 H C 2.060 177.393 175.328 0.008 0.000 1.092 205 H CA 2.578 58.627 56.048 0.003 0.000 1.302 205 H CB 0.276 30.035 29.762 -0.005 0.000 1.373 205 H HN 0.532 nan 8.280 nan 0.000 0.497 206 R N 0.151 120.643 120.500 -0.013 0.000 2.117 206 R HA -0.195 4.145 4.340 0.000 0.000 0.243 206 R C 2.096 178.350 176.300 -0.076 0.000 1.143 206 R CA 1.968 58.027 56.100 -0.069 0.000 0.968 206 R CB -0.597 29.703 30.300 -0.000 0.000 0.863 206 R HN 0.501 nan 8.270 nan 0.000 0.444 207 Q N 0.757 120.537 119.800 -0.034 0.000 2.079 207 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 207 Q C 2.259 178.245 176.000 -0.022 0.000 0.974 207 Q CA 1.236 57.030 55.803 -0.014 0.000 0.840 207 Q CB -0.194 28.551 28.738 0.011 0.000 0.898 207 Q HN 0.241 nan 8.270 nan 0.000 0.430 208 L N 0.892 122.088 121.223 -0.045 0.000 2.017 208 L HA -0.168 4.172 4.340 0.000 0.000 0.208 208 L C 2.094 178.912 176.870 -0.087 0.000 1.073 208 L CA 1.402 56.218 54.840 -0.039 0.000 0.745 208 L CB -0.653 41.387 42.059 -0.033 0.000 0.894 208 L HN 0.221 nan 8.230 nan 0.000 0.432 209 L N -0.233 120.855 121.223 -0.224 0.000 2.046 209 L HA -0.221 4.119 4.340 0.000 0.000 0.208 209 L C 2.140 178.961 176.870 -0.082 0.000 1.077 209 L CA 2.243 56.958 54.840 -0.209 0.000 0.747 209 L CB -1.062 40.802 42.059 -0.325 0.000 0.896 209 L HN 0.505 nan 8.230 nan 0.000 0.432 210 D N -0.724 119.638 120.400 -0.063 0.000 2.092 210 D HA -0.232 4.408 4.640 0.000 0.000 0.193 210 D C 2.192 178.495 176.300 0.005 0.000 0.994 210 D CA 1.887 55.871 54.000 -0.027 0.000 0.828 210 D CB -0.225 40.562 40.800 -0.020 0.000 0.963 210 D HN 0.419 nan 8.370 nan 0.000 0.450 211 L N -0.081 121.170 121.223 0.048 0.000 2.127 211 L HA -0.120 4.220 4.340 0.000 0.000 0.211 211 L C 2.537 179.544 176.870 0.229 0.000 1.089 211 L CA 1.098 56.028 54.840 0.150 0.000 0.757 211 L CB -0.447 41.730 42.059 0.197 0.000 0.899 211 L HN 0.095 nan 8.230 nan 0.000 0.434 212 A N -0.472 122.447 122.820 0.166 0.000 1.897 212 A HA -0.194 4.126 4.320 0.000 0.000 0.215 212 A C 2.236 179.939 177.584 0.199 0.000 1.181 212 A CA 1.137 53.313 52.037 0.233 0.000 0.620 212 A CB -0.348 18.671 19.000 0.031 0.000 0.821 212 A HN 0.452 nan 8.150 nan 0.000 0.443 213 Q N -0.504 119.341 119.800 0.074 0.000 2.124 213 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 213 Q C 2.124 178.126 176.000 0.003 0.000 0.977 213 Q CA 1.743 57.568 55.803 0.036 0.000 0.850 213 Q CB -0.191 28.546 28.738 -0.002 0.000 0.901 213 Q HN 0.741 nan 8.270 nan 0.000 0.429 214 K N -0.117 120.246 120.400 -0.062 0.000 2.062 214 K HA -0.124 4.196 4.320 0.000 0.000 0.205 214 K C 1.638 178.050 176.600 -0.314 0.000 1.051 214 K CA 1.082 57.227 56.287 -0.237 0.000 0.941 214 K CB 0.194 32.450 32.500 -0.406 0.000 0.719 214 K HN 0.285 nan 8.250 nan 0.000 0.440 215 H N -1.781 117.315 119.070 0.044 0.000 2.595 215 H HA 0.083 4.639 4.556 0.000 0.000 0.265 215 H C 0.741 175.938 175.328 -0.217 0.000 0.953 215 H CA 0.557 56.551 56.048 -0.090 0.000 1.197 215 H CB 0.470 30.143 29.762 -0.147 0.000 1.438 215 H HN 0.180 nan 8.280 nan 0.000 0.531 216 F N 0.068 120.072 119.950 0.090 0.000 2.682 216 F HA 0.156 4.683 4.527 0.000 0.000 0.308 216 F C 2.171 177.988 175.800 0.030 0.000 1.093 216 F CA -0.041 57.994 58.000 0.059 0.000 1.244 216 F CB 0.512 39.545 39.000 0.055 0.000 1.052 216 F HN -0.110 nan 8.300 nan 0.000 0.573 217 S N 0.336 116.129 115.700 0.155 0.000 2.402 217 S HA -0.193 4.277 4.470 0.000 0.000 0.233 217 S C 2.458 177.097 174.600 0.064 0.000 1.030 217 S CA 1.479 59.732 58.200 0.088 0.000 1.003 217 S CB -0.825 62.400 63.200 0.042 0.000 0.813 217 S HN 0.536 nan 8.310 nan 0.000 0.477 218 G N 0.977 109.804 108.800 0.046 0.000 2.471 218 G HA2 -0.008 3.952 3.960 0.000 0.000 0.219 218 G HA3 -0.008 3.952 3.960 0.000 0.000 0.219 218 G C 0.434 175.360 174.900 0.044 0.000 1.125 218 G CA -0.075 45.042 45.100 0.029 0.000 0.775 218 G HN 0.361 nan 8.290 nan 0.000 0.548 219 L N 1.859 123.129 121.223 0.079 0.000 2.540 219 L HA 0.232 4.572 4.340 0.000 0.000 0.276 219 L C 0.972 177.885 176.870 0.071 0.000 1.212 219 L CA -0.371 54.528 54.840 0.097 0.000 0.893 219 L CB 0.584 42.751 42.059 0.179 0.000 1.138 219 L HN 0.038 nan 8.230 nan 0.000 0.491 220 S N 2.867 118.600 115.700 0.055 0.000 2.560 220 S HA 0.422 4.892 4.470 0.000 0.000 0.284 220 S C 0.858 175.481 174.600 0.037 0.000 1.327 220 S CA 0.167 58.389 58.200 0.037 0.000 1.055 220 S CB 0.485 63.700 63.200 0.025 0.000 0.868 220 S HN 0.907 nan 8.310 nan 0.000 0.506 221 G N 2.791 111.608 108.800 0.027 0.000 3.979 221 G HA2 0.268 4.228 3.960 0.000 0.000 0.287 221 G HA3 0.268 4.228 3.960 0.000 0.000 0.287 221 G C 0.611 175.520 174.900 0.016 0.000 1.011 221 G CA 0.005 45.120 45.100 0.024 0.000 0.818 221 G HN 0.678 nan 8.290 nan 0.000 0.470 222 T N -1.442 113.119 114.554 0.012 0.000 3.391 222 T HA 0.351 4.701 4.350 0.000 0.000 0.233 222 T C 1.683 176.384 174.700 0.001 0.000 0.960 222 T CA 1.954 64.058 62.100 0.007 0.000 1.342 222 T CB -0.514 68.357 68.868 0.005 0.000 1.124 222 T HN 1.170 nan 8.240 nan 0.000 0.396 223 Y N 1.751 122.048 120.300 -0.004 0.000 2.793 223 Y HA -0.341 4.209 4.550 0.000 0.000 0.472 223 Y C 0.695 176.587 175.900 -0.012 0.000 1.181 223 Y CA 1.961 60.052 58.100 -0.015 0.000 2.680 223 Y CB -2.472 35.975 38.460 -0.022 0.000 1.139 223 Y HN 0.743 nan 8.280 nan 0.000 0.602 224 D N -2.616 117.780 120.400 -0.007 0.000 5.476 224 D HA 0.423 5.064 4.640 0.000 0.000 0.370 224 D C 0.393 176.694 176.300 0.001 0.000 1.871 224 D CA 0.905 54.903 54.000 -0.003 0.000 1.079 224 D CB -0.191 40.605 40.800 -0.006 0.000 1.480 224 D HN 1.882 nan 8.370 nan 0.000 0.693 225 E N 0.031 120.232 120.200 0.002 0.000 2.550 225 E HA 0.107 4.457 4.350 0.000 0.000 0.206 225 E C 0.981 177.586 176.600 0.008 0.000 0.845 225 E CA 0.938 57.342 56.400 0.007 0.000 1.461 225 E CB -0.311 29.394 29.700 0.008 0.000 1.452 225 E HN 0.564 nan 8.360 nan 0.000 0.780 226 D N -0.208 120.194 120.400 0.004 0.000 2.328 226 D HA 0.414 5.054 4.640 0.000 0.000 0.221 226 D C 0.760 177.059 176.300 -0.000 0.000 1.072 226 D CA 0.695 54.698 54.000 0.005 0.000 0.850 226 D CB 0.947 41.750 40.800 0.004 0.000 0.922 226 D HN 0.440 nan 8.370 nan 0.000 0.516 227 A N 0.718 123.533 122.820 -0.009 0.000 2.992 227 A HA 0.349 4.669 4.320 0.000 0.000 0.263 227 A C -0.529 177.033 177.584 -0.037 0.000 0.928 227 A CA -0.537 51.483 52.037 -0.028 0.000 1.061 227 A CB 0.563 19.537 19.000 -0.043 0.000 1.173 227 A HN 0.102 nan 8.150 nan 0.000 0.482 228 V N 2.231 122.142 119.914 -0.006 0.000 2.235 228 V HA 0.367 4.487 4.120 0.000 0.000 0.266 228 V C -2.304 173.821 176.094 0.051 0.000 1.055 228 V CA -2.047 60.259 62.300 0.010 0.000 0.844 228 V CB 0.926 32.763 31.823 0.023 0.000 1.097 228 V HN 0.492 nan 8.190 nan 0.000 0.453 229 P HA -0.002 nan 4.420 nan 0.000 0.247 229 P C 0.038 177.499 177.300 0.268 0.000 1.141 229 P CA 0.845 64.064 63.100 0.197 0.000 0.858 229 P CB 0.110 31.988 31.700 0.296 0.000 0.804 230 T N 3.422 118.085 114.554 0.182 0.000 2.943 230 T HA 0.501 4.851 4.350 0.000 0.000 0.284 230 T C -0.072 174.685 174.700 0.095 0.000 1.015 230 T CA -0.784 61.406 62.100 0.149 0.000 1.042 230 T CB 0.511 69.435 68.868 0.093 0.000 1.055 230 T HN 0.158 nan 8.240 nan 0.000 0.500 231 L N 3.250 124.500 121.223 0.045 0.000 2.289 231 L HA 0.451 4.791 4.340 0.000 0.000 0.285 231 L C 0.426 177.286 176.870 -0.018 0.000 1.049 231 L CA -0.687 54.121 54.840 -0.053 0.000 0.804 231 L CB 1.728 43.718 42.059 -0.116 0.000 1.195 231 L HN 0.592 nan 8.230 nan 0.000 0.428 232 S N 3.081 118.763 115.700 -0.031 0.000 2.585 232 S HA 0.449 4.919 4.470 0.000 0.000 0.277 232 S C -2.200 172.393 174.600 -0.011 0.000 1.241 232 S CA -1.045 57.151 58.200 -0.006 0.000 1.041 232 S CB 1.267 64.467 63.200 -0.000 0.000 0.987 232 S HN 0.400 nan 8.310 nan 0.000 0.512 233 P HA 0.196 nan 4.420 nan 0.000 0.269 233 P C -1.125 176.189 177.300 0.024 0.000 1.215 233 P CA -0.270 62.847 63.100 0.029 0.000 0.780 233 P CB 0.260 31.992 31.700 0.055 0.000 0.898 234 C N 3.234 122.551 119.300 0.029 0.000 2.281 234 C HA 0.360 4.820 4.460 0.000 0.000 0.323 234 C C 0.798 175.906 174.990 0.195 0.000 1.270 234 C CA -0.604 58.444 59.018 0.050 0.000 1.559 234 C CB -0.421 27.257 27.740 -0.104 0.000 2.239 234 C HN 0.599 nan 8.230 nan 0.000 0.488 235 R N 2.189 122.798 120.500 0.181 0.000 2.640 235 R HA 0.195 4.535 4.340 0.000 0.000 0.270 235 R C -0.804 175.688 176.300 0.321 0.000 1.024 235 R CA 0.192 56.417 56.100 0.210 0.000 1.085 235 R CB 0.367 30.742 30.300 0.124 0.000 0.963 235 R HN 0.677 nan 8.270 nan 0.000 0.426 236 F N 2.270 122.307 119.950 0.144 0.000 2.450 236 F HA 0.373 4.900 4.527 0.000 0.000 0.332 236 F C -0.933 174.857 175.800 -0.017 0.000 1.093 236 F CA -0.238 57.789 58.000 0.046 0.000 1.003 236 F CB 2.074 41.093 39.000 0.033 0.000 1.151 236 F HN 0.387 nan 8.300 nan 0.000 0.474 237 T N 4.334 118.503 114.554 -0.642 0.000 2.890 237 T HA 0.438 4.788 4.350 0.000 0.000 0.295 237 T C -0.072 174.363 174.700 -0.442 0.000 0.993 237 T CA -0.581 61.314 62.100 -0.342 0.000 0.979 237 T CB 1.176 69.896 68.868 -0.246 0.000 0.967 237 T HN 0.951 nan 8.240 nan 0.000 0.441 238 G N 2.727 111.495 108.800 -0.052 0.000 2.334 238 G HA2 0.476 4.436 3.960 0.000 0.000 0.261 238 G HA3 0.476 4.436 3.960 0.000 0.000 0.261 238 G C 0.054 174.853 174.900 -0.169 0.000 1.257 238 G CA -0.137 45.007 45.100 0.073 0.000 0.935 238 G HN 0.909 nan 8.290 nan 0.000 0.480 239 S N 1.182 116.751 115.700 -0.217 0.000 2.703 239 S HA 0.664 5.134 4.470 0.000 0.000 0.273 239 S C -1.113 173.360 174.600 -0.212 0.000 1.178 239 S CA -0.990 56.990 58.200 -0.367 0.000 0.838 239 S CB 2.019 65.052 63.200 -0.279 0.000 1.178 239 S HN 0.785 nan 8.310 nan 0.000 0.494 240 Q N -0.067 119.616 119.800 -0.196 0.000 2.315 240 Q HA 0.744 5.084 4.340 0.000 0.000 0.273 240 Q C -2.060 173.902 176.000 -0.063 0.000 1.053 240 Q CA -0.737 55.046 55.803 -0.033 0.000 0.817 240 Q CB 2.093 30.879 28.738 0.080 0.000 1.326 240 Q HN 0.822 nan 8.270 nan 0.000 0.423 241 I N 3.175 123.722 120.570 -0.039 0.000 2.478 241 I HA 0.532 4.702 4.170 0.000 0.000 0.287 241 I C -1.661 174.440 176.117 -0.026 0.000 1.042 241 I CA -0.596 60.648 61.300 -0.093 0.000 1.067 241 I CB 1.035 38.922 38.000 -0.188 0.000 1.233 241 I HN 0.745 nan 8.210 nan 0.000 0.431 242 C N 6.121 125.413 119.300 -0.013 0.000 2.316 242 C HA 0.362 4.822 4.460 0.000 0.000 0.324 242 C C -0.157 174.905 174.990 0.120 0.000 1.226 242 C CA -0.512 58.555 59.018 0.082 0.000 1.450 242 C CB 0.073 27.863 27.740 0.083 0.000 2.123 242 C HN 0.719 nan 8.230 nan 0.000 0.454 243 H N 2.810 121.952 119.070 0.120 0.000 2.724 243 H HA 0.410 4.966 4.556 0.000 0.000 0.278 243 H C 0.386 175.889 175.328 0.292 0.000 1.159 243 H CA -0.518 55.642 56.048 0.187 0.000 1.254 243 H CB 0.204 30.128 29.762 0.269 0.000 1.412 243 H HN 0.652 nan 8.280 nan 0.000 0.488 244 R N 3.464 124.209 120.500 0.409 0.000 2.267 244 R HA 0.083 4.423 4.340 0.000 0.000 0.319 244 R C -0.718 175.756 176.300 0.290 0.000 1.067 244 R CA -0.082 56.184 56.100 0.276 0.000 0.936 244 R CB 0.511 30.906 30.300 0.158 0.000 1.006 244 R HN 0.564 nan 8.270 nan 0.000 0.452 245 E N 3.930 124.216 120.200 0.144 0.000 2.768 245 E HA 0.082 4.432 4.350 0.000 0.000 0.290 245 E C -0.846 175.733 176.600 -0.035 0.000 1.100 245 E CA -0.297 56.137 56.400 0.056 0.000 0.768 245 E CB 0.882 30.558 29.700 -0.041 0.000 1.501 245 E HN 0.654 nan 8.360 nan 0.000 0.384 246 D N 1.141 121.535 120.400 -0.009 0.000 2.384 246 D HA -0.065 4.575 4.640 0.000 0.000 0.222 246 D C 1.564 177.823 176.300 -0.069 0.000 0.976 246 D CA 0.869 54.841 54.000 -0.046 0.000 0.915 246 D CB 0.175 40.953 40.800 -0.035 0.000 0.896 246 D HN 0.578 nan 8.370 nan 0.000 0.523 247 G N -0.310 108.455 108.800 -0.058 0.000 2.623 247 G HA2 0.023 3.983 3.960 0.000 0.000 0.214 247 G HA3 0.023 3.983 3.960 0.000 0.000 0.214 247 G C 0.710 175.560 174.900 -0.084 0.000 1.138 247 G CA -0.160 44.904 45.100 -0.059 0.000 0.794 247 G HN 0.211 nan 8.290 nan 0.000 0.535 248 L N 1.491 122.637 121.223 -0.129 0.000 2.349 248 L HA 0.223 4.563 4.340 0.000 0.000 0.275 248 L C -0.737 176.070 176.870 -0.105 0.000 1.115 248 L CA -1.706 53.040 54.840 -0.155 0.000 0.820 248 L CB 1.558 43.435 42.059 -0.304 0.000 1.135 248 L HN -0.022 nan 8.230 nan 0.000 0.445 249 P HA -0.078 nan 4.420 nan 0.000 0.218 249 P C 0.085 177.387 177.300 0.003 0.000 1.149 249 P CA 1.239 64.321 63.100 -0.030 0.000 0.817 249 P CB 0.538 32.231 31.700 -0.012 0.000 0.785 250 L N -1.235 119.999 121.223 0.017 0.000 2.388 250 L HA 0.666 5.006 4.340 0.000 0.000 0.264 250 L C -0.110 176.812 176.870 0.086 0.000 0.998 250 L CA -1.447 53.432 54.840 0.065 0.000 0.817 250 L CB 2.110 44.219 42.059 0.083 0.000 1.338 250 L HN -0.220 nan 8.230 nan 0.000 0.414 251 A N 0.677 123.556 122.820 0.099 0.000 2.310 251 A HA 0.571 4.891 4.320 0.000 0.000 0.299 251 A C -0.860 176.801 177.584 0.128 0.000 1.147 251 A CA -0.289 51.813 52.037 0.107 0.000 0.818 251 A CB 0.327 19.391 19.000 0.106 0.000 1.096 251 A HN 0.753 nan 8.150 nan 0.000 0.495 252 H N 0.641 119.706 119.070 -0.008 0.000 2.489 252 H HA 0.568 5.124 4.556 0.000 0.000 0.343 252 H C -1.290 173.973 175.328 -0.109 0.000 1.086 252 H CA -0.479 55.556 56.048 -0.022 0.000 1.198 252 H CB 1.957 31.816 29.762 0.162 0.000 1.490 252 H HN 0.401 nan 8.280 nan 0.000 0.504 253 V N 1.970 121.678 119.914 -0.344 0.000 2.686 253 V HA 0.556 4.676 4.120 0.000 0.000 0.306 253 V C -0.592 175.268 176.094 -0.390 0.000 1.065 253 V CA -0.781 61.252 62.300 -0.445 0.000 0.894 253 V CB 1.749 33.040 31.823 -0.888 0.000 1.004 253 V HN 0.895 nan 8.190 nan 0.000 0.424 254 A N 5.243 127.986 122.820 -0.129 0.000 2.356 254 A HA 0.945 5.265 4.320 0.000 0.000 0.310 254 A C -1.131 176.504 177.584 0.084 0.000 1.075 254 A CA -0.509 51.522 52.037 -0.010 0.000 0.746 254 A CB 1.351 20.204 19.000 -0.245 0.000 1.221 254 A HN 0.975 nan 8.150 nan 0.000 0.443 255 I N 1.427 122.127 120.570 0.217 0.000 2.686 255 I HA 0.836 5.006 4.170 0.000 0.000 0.295 255 I C -0.568 175.750 176.117 0.336 0.000 1.114 255 I CA -0.535 60.926 61.300 0.269 0.000 1.038 255 I CB 2.003 40.181 38.000 0.297 0.000 1.238 255 I HN 1.017 nan 8.210 nan 0.000 0.420 256 A N 6.170 129.163 122.820 0.289 0.000 2.604 256 A HA 0.716 5.036 4.320 0.000 0.000 0.295 256 A C -1.395 176.293 177.584 0.173 0.000 1.067 256 A CA -0.418 51.749 52.037 0.216 0.000 0.683 256 A CB 1.458 20.666 19.000 0.348 0.000 1.281 256 A HN 0.897 nan 8.150 nan 0.000 0.407 257 V N -1.213 118.670 119.914 -0.052 0.000 3.193 257 V HA 0.747 4.867 4.120 0.000 0.000 0.320 257 V C 0.233 176.062 176.094 -0.442 0.000 1.112 257 V CA -0.768 61.403 62.300 -0.215 0.000 1.026 257 V CB 1.421 33.028 31.823 -0.360 0.000 1.128 257 V HN 1.026 nan 8.190 nan 0.000 0.452 258 E N 0.769 120.407 120.200 -0.937 0.000 2.316 258 E HA 0.473 4.823 4.350 0.000 0.000 0.275 258 E C 0.289 176.677 176.600 -0.354 0.000 1.029 258 E CA 0.047 55.928 56.400 -0.864 0.000 0.871 258 E CB 0.919 29.914 29.700 -1.175 0.000 1.022 258 E HN 1.093 nan 8.360 nan 0.000 0.418 259 G N 3.788 112.460 108.800 -0.214 0.000 2.528 259 G HA2 0.217 4.177 3.960 0.000 0.000 0.289 259 G HA3 0.217 4.177 3.960 0.000 0.000 0.289 259 G C -1.641 173.158 174.900 -0.168 0.000 1.192 259 G CA -0.986 43.948 45.100 -0.277 0.000 0.921 259 G HN 0.537 nan 8.290 nan 0.000 0.512 260 P HA 0.135 nan 4.420 nan 0.000 0.222 260 P C 0.814 178.143 177.300 0.049 0.000 1.153 260 P CA 1.303 64.361 63.100 -0.070 0.000 0.798 260 P CB 0.389 31.938 31.700 -0.250 0.000 0.796 261 G N -0.839 107.957 108.800 -0.007 0.000 2.617 261 G HA2 -0.138 3.823 3.960 0.000 0.000 0.686 261 G HA3 -0.138 3.823 3.960 0.000 0.000 0.686 261 G C -0.009 174.976 174.900 0.141 0.000 1.214 261 G CA -0.438 44.691 45.100 0.049 0.000 0.796 261 G HN -0.005 nan 8.290 nan 0.000 0.654 262 W N 0.806 122.192 121.300 0.144 0.000 2.278 262 W HA -0.169 4.491 4.660 0.000 0.000 0.339 262 W C 2.974 179.686 176.519 0.322 0.000 1.348 262 W CA 3.124 60.583 57.345 0.191 0.000 1.289 262 W CB -0.527 29.000 29.460 0.111 0.000 1.124 262 W HN 1.159 nan 8.180 nan 0.000 0.469 263 A N -1.524 121.628 122.820 0.555 0.000 2.070 263 A HA -0.154 4.166 4.320 0.000 0.000 0.220 263 A C 0.953 178.708 177.584 0.284 0.000 1.159 263 A CA 0.912 53.200 52.037 0.418 0.000 0.656 263 A CB -0.937 18.235 19.000 0.286 0.000 0.800 263 A HN 0.311 nan 8.150 nan 0.000 0.453 264 H N 0.079 119.277 119.070 0.213 0.000 2.886 264 H HA 0.134 4.690 4.556 0.000 0.000 0.329 264 H C -1.730 173.676 175.328 0.129 0.000 1.044 264 H CA -1.487 54.648 56.048 0.145 0.000 1.456 264 H CB 1.157 30.992 29.762 0.121 0.000 1.464 264 H HN 0.034 nan 8.280 nan 0.000 0.573 265 P HA -0.112 nan 4.420 nan 0.000 0.220 265 P C 0.859 178.331 177.300 0.287 0.000 1.148 265 P CA 0.916 64.128 63.100 0.188 0.000 0.803 265 P CB 0.413 32.155 31.700 0.069 0.000 0.782 266 D N -1.300 119.390 120.400 0.483 0.000 2.309 266 D HA -0.119 4.521 4.640 0.000 0.000 0.212 266 D C 1.595 177.933 176.300 0.063 0.000 0.968 266 D CA 0.649 54.776 54.000 0.211 0.000 0.882 266 D CB -0.679 40.156 40.800 0.059 0.000 0.918 266 D HN 0.170 nan 8.370 nan 0.000 0.503 267 N N 0.173 118.931 118.700 0.096 0.000 2.223 267 N HA -0.106 4.634 4.740 0.000 0.000 0.185 267 N C 1.902 177.463 175.510 0.084 0.000 1.016 267 N CA 0.426 53.504 53.050 0.047 0.000 0.863 267 N CB 0.060 38.625 38.487 0.130 0.000 0.983 267 N HN 0.137 nan 8.380 nan 0.000 0.429 268 V N 1.631 121.637 119.914 0.153 0.000 2.270 268 V HA -0.181 3.939 4.120 0.000 0.000 0.245 268 V C 2.513 178.668 176.094 0.101 0.000 1.043 268 V CA 1.829 64.221 62.300 0.152 0.000 1.014 268 V CB -0.936 31.015 31.823 0.213 0.000 0.645 268 V HN 0.263 nan 8.190 nan 0.000 0.447 269 A N -0.350 122.528 122.820 0.097 0.000 1.933 269 A HA -0.152 4.168 4.320 0.000 0.000 0.218 269 A C 2.220 179.844 177.584 0.068 0.000 1.175 269 A CA 1.726 53.814 52.037 0.085 0.000 0.628 269 A CB -0.566 18.490 19.000 0.094 0.000 0.814 269 A HN 0.507 nan 8.150 nan 0.000 0.444 270 L N -0.782 120.457 121.223 0.027 0.000 2.131 270 L HA -0.204 4.136 4.340 0.000 0.000 0.210 270 L C 2.807 179.698 176.870 0.034 0.000 1.092 270 L CA 1.028 55.864 54.840 -0.006 0.000 0.759 270 L CB -0.443 41.523 42.059 -0.156 0.000 0.903 270 L HN 0.410 nan 8.230 nan 0.000 0.435 271 Q N -0.549 119.271 119.800 0.034 0.000 2.167 271 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 271 Q C 2.408 178.447 176.000 0.064 0.000 0.970 271 Q CA 1.143 56.973 55.803 0.044 0.000 0.855 271 Q CB -0.256 28.495 28.738 0.022 0.000 0.911 271 Q HN 0.388 nan 8.270 nan 0.000 0.438 272 V N 1.162 121.117 119.914 0.068 0.000 2.307 272 V HA -0.224 3.896 4.120 0.000 0.000 0.245 272 V C 2.397 178.541 176.094 0.083 0.000 1.045 272 V CA 1.728 64.070 62.300 0.071 0.000 1.024 272 V CB -1.034 30.831 31.823 0.070 0.000 0.651 272 V HN 0.302 nan 8.190 nan 0.000 0.449 273 A N 0.313 123.193 122.820 0.099 0.000 1.902 273 A HA -0.242 4.078 4.320 0.000 0.000 0.217 273 A C 2.041 179.709 177.584 0.140 0.000 1.181 273 A CA 2.160 54.271 52.037 0.123 0.000 0.623 273 A CB -0.713 18.386 19.000 0.166 0.000 0.818 273 A HN 0.564 nan 8.150 nan 0.000 0.443 274 N N 0.183 118.972 118.700 0.148 0.000 2.309 274 N HA -0.039 4.701 4.740 0.000 0.000 0.182 274 N C 1.711 177.315 175.510 0.157 0.000 1.018 274 N CA 1.328 54.480 53.050 0.171 0.000 0.876 274 N CB -0.441 38.142 38.487 0.160 0.000 0.972 274 N HN 0.472 nan 8.380 nan 0.000 0.434 275 A N 0.435 123.328 122.820 0.122 0.000 1.968 275 A HA 0.017 4.337 4.320 0.000 0.000 0.217 275 A C 2.227 179.860 177.584 0.081 0.000 1.169 275 A CA 0.588 52.688 52.037 0.105 0.000 0.638 275 A CB -0.411 18.638 19.000 0.081 0.000 0.812 275 A HN 0.207 nan 8.150 nan 0.000 0.446 276 I N -0.462 120.156 120.570 0.079 0.000 2.202 276 I HA -0.235 3.935 4.170 0.000 0.000 0.242 276 I C 2.257 178.411 176.117 0.062 0.000 1.091 276 I CA 1.300 62.635 61.300 0.059 0.000 1.368 276 I CB -0.277 37.755 38.000 0.054 0.000 1.058 276 I HN 0.282 nan 8.210 nan 0.000 0.410 277 I N 0.000 120.623 120.570 0.088 0.000 2.286 277 I HA -0.071 4.099 4.170 0.000 0.000 0.245 277 I C 1.617 177.852 176.117 0.196 0.000 1.104 277 I CA 0.972 62.328 61.300 0.093 0.000 1.397 277 I CB -0.792 37.253 38.000 0.075 0.000 1.072 277 I HN 0.479 nan 8.210 nan 0.000 0.417 278 G N 0.622 109.538 108.800 0.194 0.000 2.525 278 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 278 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 278 G C -0.355 174.695 174.900 0.249 0.000 1.238 278 G CA 0.310 45.487 45.100 0.129 0.000 0.926 278 G HN 0.726 nan 8.290 nan 0.000 0.574 279 H N -2.429 116.684 119.070 0.072 0.000 2.977 279 H HA 0.836 5.393 4.556 0.000 0.000 0.350 279 H C -0.838 174.146 175.328 -0.574 0.000 1.238 279 H CA -0.722 55.157 56.048 -0.282 0.000 1.124 279 H CB 1.717 31.477 29.762 -0.003 0.000 1.866 279 H HN 1.641 nan 8.280 nan 0.000 0.550 280 Y N 0.631 120.317 120.300 -1.022 0.000 2.620 280 Y HA 0.420 4.970 4.550 0.000 0.000 0.331 280 Y C -2.372 172.929 175.900 -0.998 0.000 1.173 280 Y CA -0.669 56.700 58.100 -1.218 0.000 1.076 280 Y CB 1.993 39.822 38.460 -1.051 0.000 1.336 280 Y HN 1.214 nan 8.280 nan 0.000 0.459 281 D N 0.944 119.996 120.400 -2.246 0.000 2.623 281 D HA 0.196 4.836 4.640 0.000 0.000 0.241 281 D C 0.525 176.052 176.300 -1.289 0.000 1.241 281 D CA -0.185 53.044 54.000 -1.286 0.000 0.788 281 D CB 0.683 41.141 40.800 -0.570 0.000 1.413 281 D HN 0.801 nan 8.370 nan 0.000 0.429 282 C N -0.144 118.808 119.300 -0.581 0.000 2.399 282 C HA -0.044 4.416 4.460 0.000 0.000 0.296 282 C C 1.921 176.821 174.990 -0.150 0.000 1.415 282 C CA 1.275 60.136 59.018 -0.262 0.000 1.798 282 C CB -2.134 25.558 27.740 -0.080 0.000 1.802 282 C HN 0.733 nan 8.230 nan 0.000 0.549 283 T N -5.066 109.414 114.554 -0.125 0.000 3.086 283 T HA 0.175 4.525 4.350 0.000 0.000 0.250 283 T C 0.175 174.952 174.700 0.129 0.000 1.074 283 T CA -0.096 62.015 62.100 0.019 0.000 0.988 283 T CB -0.535 68.356 68.868 0.039 0.000 0.988 283 T HN 0.466 nan 8.240 nan 0.000 0.530 284 Y N 2.100 122.287 120.300 -0.189 0.000 2.526 284 Y HA 0.492 5.042 4.550 0.000 0.000 0.330 284 Y C 1.757 177.646 175.900 -0.019 0.000 1.156 284 Y CA -0.671 57.367 58.100 -0.103 0.000 1.419 284 Y CB 0.431 38.815 38.460 -0.127 0.000 1.250 284 Y HN 0.198 nan 8.280 nan 0.000 0.540 285 G N 2.097 110.958 108.800 0.101 0.000 2.534 285 G HA2 -0.121 3.839 3.960 0.000 0.000 0.217 285 G HA3 -0.121 3.839 3.960 0.000 0.000 0.217 285 G C 1.688 176.639 174.900 0.084 0.000 1.128 285 G CA 0.642 45.784 45.100 0.069 0.000 0.784 285 G HN 0.888 nan 8.290 nan 0.000 0.542 286 G N 0.439 109.312 108.800 0.122 0.000 2.408 286 G HA2 0.264 4.224 3.960 0.000 0.000 0.217 286 G HA3 0.264 4.224 3.960 0.000 0.000 0.217 286 G C 1.494 176.441 174.900 0.079 0.000 1.150 286 G CA 0.885 46.056 45.100 0.119 0.000 0.776 286 G HN 1.120 nan 8.290 nan 0.000 0.542 287 G N 0.505 109.386 108.800 0.134 0.000 2.660 287 G HA2 -0.105 3.855 3.960 0.000 0.000 0.321 287 G HA3 -0.105 3.855 3.960 0.000 0.000 0.321 287 G C 1.607 176.484 174.900 -0.039 0.000 1.246 287 G CA 2.013 47.149 45.100 0.059 0.000 1.000 287 G HN 1.355 nan 8.290 nan 0.000 0.550 288 A N -0.996 121.724 122.820 -0.167 0.000 2.125 288 A HA 0.108 4.428 4.320 0.000 0.000 0.219 288 A C 1.834 179.392 177.584 -0.044 0.000 1.156 288 A CA 2.198 54.141 52.037 -0.157 0.000 0.671 288 A CB -0.537 18.339 19.000 -0.208 0.000 0.794 288 A HN 0.828 nan 8.150 nan 0.000 0.459 289 H N -1.334 117.747 119.070 0.019 0.000 2.551 289 H HA 0.335 4.891 4.556 0.000 0.000 0.271 289 H C -0.035 175.305 175.328 0.020 0.000 0.984 289 H CA -0.746 55.311 56.048 0.015 0.000 1.164 289 H CB 0.131 29.903 29.762 0.018 0.000 1.437 289 H HN 0.314 nan 8.280 nan 0.000 0.550 290 L N 0.989 122.287 121.223 0.126 0.000 2.543 290 L HA -0.096 4.244 4.340 0.000 0.000 0.285 290 L C 1.268 178.177 176.870 0.065 0.000 1.236 290 L CA -0.072 54.827 54.840 0.098 0.000 0.871 290 L CB 0.756 42.878 42.059 0.105 0.000 1.121 290 L HN 0.250 nan 8.230 nan 0.000 0.501 291 S N 0.429 116.159 115.700 0.050 0.000 2.383 291 S HA -0.117 4.353 4.470 0.000 0.000 0.227 291 S C 0.977 175.589 174.600 0.020 0.000 1.026 291 S CA 0.743 58.961 58.200 0.029 0.000 0.981 291 S CB -0.035 63.178 63.200 0.021 0.000 0.818 291 S HN 0.737 nan 8.310 nan 0.000 0.472 292 S N 2.312 118.029 115.700 0.029 0.000 2.498 292 S HA 0.142 4.612 4.470 0.000 0.000 0.281 292 S C -1.808 172.789 174.600 -0.005 0.000 1.265 292 S CA -1.507 56.709 58.200 0.026 0.000 1.071 292 S CB 0.847 64.095 63.200 0.080 0.000 0.894 292 S HN -0.029 nan 8.310 nan 0.000 0.491 293 P HA -0.108 nan 4.420 nan 0.000 0.215 293 P C 1.575 178.806 177.300 -0.114 0.000 1.153 293 P CA 0.479 63.535 63.100 -0.073 0.000 0.853 293 P CB 0.055 31.702 31.700 -0.088 0.000 0.788 294 L N -0.273 120.859 121.223 -0.151 0.000 2.046 294 L HA -0.121 4.219 4.340 0.000 0.000 0.208 294 L C 2.192 178.977 176.870 -0.142 0.000 1.077 294 L CA 2.140 56.822 54.840 -0.263 0.000 0.747 294 L CB -1.573 40.193 42.059 -0.489 0.000 0.896 294 L HN -0.117 nan 8.230 nan 0.000 0.432 295 A N -0.955 121.899 122.820 0.057 0.000 1.902 295 A HA -0.196 4.124 4.320 0.000 0.000 0.217 295 A C 2.467 179.904 177.584 -0.245 0.000 1.181 295 A CA 2.092 54.130 52.037 0.001 0.000 0.623 295 A CB -1.082 17.978 19.000 0.100 0.000 0.818 295 A HN 0.661 nan 8.150 nan 0.000 0.443 296 S N -0.209 115.415 115.700 -0.126 0.000 2.387 296 S HA -0.073 4.397 4.470 0.000 0.000 0.226 296 S C 1.785 176.293 174.600 -0.154 0.000 1.026 296 S CA 1.192 59.319 58.200 -0.122 0.000 0.972 296 S CB -0.466 62.706 63.200 -0.046 0.000 0.814 296 S HN 0.311 nan 8.310 nan 0.000 0.477 297 I N 3.087 123.565 120.570 -0.154 0.000 2.252 297 I HA -0.040 4.130 4.170 0.000 0.000 0.245 297 I C 3.059 179.062 176.117 -0.190 0.000 1.102 297 I CA 1.138 62.348 61.300 -0.151 0.000 1.385 297 I CB -2.016 35.895 38.000 -0.148 0.000 1.064 297 I HN 0.416 nan 8.210 nan 0.000 0.414 298 A N 0.907 123.572 122.820 -0.258 0.000 1.902 298 A HA -0.103 4.217 4.320 0.000 0.000 0.217 298 A C 2.568 179.969 177.584 -0.305 0.000 1.181 298 A CA 2.052 53.916 52.037 -0.288 0.000 0.623 298 A CB -0.751 18.058 19.000 -0.319 0.000 0.818 298 A HN 0.415 nan 8.150 nan 0.000 0.443 299 A N -0.403 122.163 122.820 -0.424 0.000 1.873 299 A HA -0.067 4.253 4.320 0.000 0.000 0.215 299 A C 2.472 179.993 177.584 -0.105 0.000 1.186 299 A CA 2.470 54.361 52.037 -0.245 0.000 0.616 299 A CB -1.322 17.548 19.000 -0.217 0.000 0.823 299 A HN 0.772 nan 8.150 nan 0.000 0.442 300 T N -2.422 112.063 114.554 -0.116 0.000 2.904 300 T HA -0.056 4.294 4.350 0.000 0.000 0.267 300 T C 1.288 175.945 174.700 -0.072 0.000 1.059 300 T CA 1.369 63.421 62.100 -0.080 0.000 1.137 300 T CB -0.397 68.426 68.868 -0.075 0.000 0.879 300 T HN 0.406 nan 8.240 nan 0.000 0.467 301 N N 1.131 119.777 118.700 -0.089 0.000 2.280 301 N HA 0.081 4.821 4.740 0.000 0.000 0.192 301 N C -0.361 175.105 175.510 -0.074 0.000 1.109 301 N CA 0.041 53.042 53.050 -0.082 0.000 0.855 301 N CB 0.224 38.653 38.487 -0.097 0.000 0.974 301 N HN 0.330 nan 8.380 nan 0.000 0.482 302 K N 0.773 121.135 120.400 -0.063 0.000 3.148 302 K HA -0.168 4.152 4.320 0.000 0.000 0.267 302 K C 0.850 177.422 176.600 -0.047 0.000 0.996 302 K CA 0.252 56.520 56.287 -0.032 0.000 0.737 302 K CB -2.057 30.431 32.500 -0.019 0.000 1.308 302 K HN 0.364 nan 8.250 nan 0.000 0.470 303 L N -1.377 119.798 121.223 -0.082 0.000 2.313 303 L HA -0.046 4.294 4.340 0.000 0.000 0.214 303 L C 1.410 178.231 176.870 -0.081 0.000 1.119 303 L CA 0.994 55.769 54.840 -0.108 0.000 0.809 303 L CB -0.055 41.899 42.059 -0.174 0.000 0.933 303 L HN 0.624 nan 8.230 nan 0.000 0.449 304 C N -4.594 114.701 119.300 -0.008 0.000 3.321 304 C HA 0.308 4.768 4.460 0.000 0.000 0.329 304 C C 1.050 176.112 174.990 0.121 0.000 1.394 304 C CA -0.878 58.171 59.018 0.051 0.000 1.291 304 C CB 1.901 29.677 27.740 0.061 0.000 1.606 304 C HN 0.101 nan 8.230 nan 0.000 0.463 305 Q N 1.071 120.923 119.800 0.085 0.000 2.163 305 Q HA 0.192 4.532 4.340 0.000 0.000 0.198 305 Q C 0.894 176.903 176.000 0.016 0.000 0.954 305 Q CA 1.719 57.550 55.803 0.046 0.000 0.851 305 Q CB 0.341 29.088 28.738 0.015 0.000 0.928 305 Q HN 1.111 nan 8.270 nan 0.000 0.459 306 S N -0.972 114.770 115.700 0.070 0.000 2.611 306 S HA 0.602 5.072 4.470 0.000 0.000 0.270 306 S C -1.234 173.490 174.600 0.207 0.000 1.131 306 S CA -1.019 57.201 58.200 0.034 0.000 0.826 306 S CB 1.125 64.287 63.200 -0.064 0.000 1.095 306 S HN 0.215 nan 8.310 nan 0.000 0.461 307 F N -0.757 119.271 119.950 0.130 0.000 2.678 307 F HA 0.842 5.369 4.527 0.000 0.000 0.308 307 F C -1.716 174.234 175.800 0.249 0.000 1.118 307 F CA -0.712 57.398 58.000 0.184 0.000 0.959 307 F CB 1.287 40.370 39.000 0.138 0.000 1.305 307 F HN 0.995 nan 8.300 nan 0.000 0.443 308 Q N 1.148 121.332 119.800 0.639 0.000 2.320 308 Q HA 0.590 4.930 4.340 0.000 0.000 0.272 308 Q C -1.580 174.770 176.000 0.583 0.000 1.023 308 Q CA -0.905 55.219 55.803 0.536 0.000 0.855 308 Q CB 2.313 31.320 28.738 0.448 0.000 1.367 308 Q HN 0.913 nan 8.270 nan 0.000 0.406 309 T N -0.169 114.669 114.554 0.473 0.000 2.902 309 T HA 0.804 5.155 4.350 0.000 0.000 0.280 309 T C -0.197 174.699 174.700 0.327 0.000 0.992 309 T CA -0.433 61.846 62.100 0.299 0.000 1.015 309 T CB 0.519 69.555 68.868 0.279 0.000 1.044 309 T HN 0.597 nan 8.240 nan 0.000 0.520 310 F N -1.347 118.777 119.950 0.291 0.000 2.668 310 F HA 0.764 5.291 4.527 0.000 0.000 0.309 310 F C -1.302 174.567 175.800 0.115 0.000 1.117 310 F CA -1.608 56.505 58.000 0.188 0.000 0.951 310 F CB 1.449 40.580 39.000 0.217 0.000 1.323 310 F HN 0.585 nan 8.300 nan 0.000 0.451 311 N N 2.010 120.905 118.700 0.324 0.000 2.675 311 N HA 0.421 5.161 4.740 0.000 0.000 0.254 311 N C -1.897 173.614 175.510 0.002 0.000 1.224 311 N CA -0.272 52.849 53.050 0.119 0.000 0.777 311 N CB 0.658 39.141 38.487 -0.006 0.000 1.256 311 N HN 0.731 nan 8.380 nan 0.000 0.531 312 I N 2.327 122.913 120.570 0.027 0.000 2.337 312 I HA 0.274 4.444 4.170 0.000 0.000 0.291 312 I C -0.065 175.740 176.117 -0.519 0.000 1.046 312 I CA -0.544 60.610 61.300 -0.244 0.000 1.324 312 I CB 0.491 38.402 38.000 -0.149 0.000 1.409 312 I HN 0.339 nan 8.210 nan 0.000 0.494 313 C N 6.395 125.158 119.300 -0.895 0.000 2.355 313 C HA 0.639 5.099 4.460 0.000 0.000 0.332 313 C C -0.210 173.907 174.990 -1.454 0.000 1.255 313 C CA -0.595 57.704 59.018 -1.198 0.000 1.792 313 C CB 0.312 27.086 27.740 -1.610 0.000 2.300 313 C HN 0.521 nan 8.230 nan 0.000 0.515 314 Y N -0.110 119.877 120.300 -0.521 0.000 2.662 314 Y HA 0.566 5.116 4.550 0.000 0.000 0.335 314 Y C 1.179 177.122 175.900 0.070 0.000 1.066 314 Y CA -0.338 57.676 58.100 -0.143 0.000 1.116 314 Y CB 0.636 39.028 38.460 -0.114 0.000 1.308 314 Y HN 0.692 nan 8.280 nan 0.000 0.502 315 A N 0.609 123.709 122.820 0.467 0.000 1.894 315 A HA -0.278 4.042 4.320 0.000 0.000 0.220 315 A C 0.905 178.656 177.584 0.279 0.000 1.237 315 A CA 2.885 55.164 52.037 0.402 0.000 0.660 315 A CB -0.814 18.330 19.000 0.240 0.000 0.835 315 A HN 0.809 nan 8.150 nan 0.000 0.461 316 D N -3.922 116.592 120.400 0.190 0.000 2.582 316 D HA 0.351 4.991 4.640 0.000 0.000 0.246 316 D C 0.263 176.650 176.300 0.146 0.000 1.334 316 D CA 0.612 54.707 54.000 0.159 0.000 0.805 316 D CB 0.015 40.891 40.800 0.126 0.000 1.087 316 D HN 0.295 nan 8.370 nan 0.000 0.499 317 T N -1.894 112.750 114.554 0.149 0.000 2.661 317 T HA 0.679 5.029 4.350 0.000 0.000 0.305 317 T C -1.301 173.511 174.700 0.186 0.000 1.441 317 T CA -0.065 62.147 62.100 0.186 0.000 0.999 317 T CB 1.435 70.472 68.868 0.281 0.000 1.650 317 T HN 0.353 nan 8.240 nan 0.000 0.489 318 G N 0.166 109.137 108.800 0.285 0.000 2.349 318 G HA2 0.524 4.484 3.960 0.000 0.000 0.294 318 G HA3 0.524 4.484 3.960 0.000 0.000 0.294 318 G C -2.332 172.733 174.900 0.275 0.000 1.380 318 G CA -0.756 44.471 45.100 0.212 0.000 0.811 318 G HN 0.785 nan 8.290 nan 0.000 0.519 319 L N 0.582 121.928 121.223 0.205 0.000 2.319 319 L HA 0.603 4.943 4.340 0.000 0.000 0.281 319 L C -0.846 176.179 176.870 0.259 0.000 1.005 319 L CA -0.794 54.202 54.840 0.260 0.000 0.828 319 L CB 1.704 43.953 42.059 0.317 0.000 1.227 319 L HN 0.432 nan 8.230 nan 0.000 0.415 320 L N 3.628 124.884 121.223 0.056 0.000 2.298 320 L HA 0.951 5.291 4.340 0.000 0.000 0.284 320 L C 0.049 176.817 176.870 -0.170 0.000 1.013 320 L CA 0.458 55.233 54.840 -0.108 0.000 0.824 320 L CB 1.171 42.996 42.059 -0.389 0.000 1.221 320 L HN 0.665 nan 8.230 nan 0.000 0.418 321 G N 3.004 111.560 108.800 -0.407 0.000 2.539 321 G HA2 0.712 4.672 3.960 0.000 0.000 0.138 321 G HA3 0.712 4.672 3.960 0.000 0.000 0.138 321 G C -1.762 172.761 174.900 -0.628 0.000 1.148 321 G CA 0.105 45.014 45.100 -0.318 0.000 1.057 321 G HN 1.072 nan 8.290 nan 0.000 0.511 322 A N -0.851 121.747 122.820 -0.369 0.000 2.609 322 A HA 0.799 5.119 4.320 0.000 0.000 0.291 322 A C -1.543 176.290 177.584 0.415 0.000 1.096 322 A CA -0.187 51.849 52.037 -0.001 0.000 0.684 322 A CB 1.591 20.711 19.000 0.200 0.000 1.282 322 A HN 1.529 nan 8.150 nan 0.000 0.412 323 H N 0.391 119.750 119.070 0.482 0.000 2.679 323 H HA 0.738 5.294 4.556 0.000 0.000 0.360 323 H C -2.000 173.550 175.328 0.371 0.000 1.105 323 H CA -0.595 55.663 56.048 0.349 0.000 1.196 323 H CB 1.564 31.632 29.762 0.509 0.000 1.636 323 H HN 0.900 nan 8.280 nan 0.000 0.531 324 F N 2.028 121.722 119.950 -0.427 0.000 2.613 324 F HA 0.620 5.147 4.527 0.000 0.000 0.310 324 F C -2.074 173.416 175.800 -0.517 0.000 1.085 324 F CA -1.028 56.770 58.000 -0.335 0.000 0.945 324 F CB 0.989 39.940 39.000 -0.081 0.000 1.298 324 F HN 0.143 nan 8.300 nan 0.000 0.455 325 V N 2.351 122.211 119.914 -0.092 0.000 2.444 325 V HA 0.691 4.811 4.120 0.000 0.000 0.294 325 V C -0.286 175.829 176.094 0.034 0.000 1.022 325 V CA -0.488 61.672 62.300 -0.233 0.000 0.850 325 V CB 1.110 32.701 31.823 -0.387 0.000 0.992 325 V HN 1.318 nan 8.190 nan 0.000 0.426 326 C N 1.483 120.834 119.300 0.086 0.000 3.332 326 C HA 0.758 5.218 4.460 0.000 0.000 0.329 326 C C -0.420 174.622 174.990 0.087 0.000 1.434 326 C CA -1.040 58.033 59.018 0.092 0.000 1.314 326 C CB 1.238 29.038 27.740 0.099 0.000 1.664 326 C HN 0.844 nan 8.230 nan 0.000 0.457 327 D N -0.680 119.759 120.400 0.066 0.000 2.382 327 D HA 0.229 4.869 4.640 0.000 0.000 0.240 327 D C 1.414 177.773 176.300 0.099 0.000 1.146 327 D CA 0.575 54.628 54.000 0.088 0.000 0.897 327 D CB 0.650 41.477 40.800 0.044 0.000 1.197 327 D HN 0.863 nan 8.370 nan 0.000 0.432 328 H N 1.712 120.795 119.070 0.021 0.000 2.457 328 H HA -0.114 4.442 4.556 0.000 0.000 0.297 328 H C 1.099 176.438 175.328 0.018 0.000 1.092 328 H CA 1.131 57.194 56.048 0.024 0.000 1.309 328 H CB 0.000 29.771 29.762 0.016 0.000 1.382 328 H HN 0.297 nan 8.280 nan 0.000 0.535 329 M N 0.481 119.788 119.600 -0.489 0.000 2.495 329 M HA 0.146 4.626 4.480 0.000 0.000 0.237 329 M C 1.040 177.233 176.300 -0.177 0.000 1.131 329 M CA 0.379 55.452 55.300 -0.378 0.000 1.032 329 M CB 0.162 32.505 32.600 -0.428 0.000 1.513 329 M HN 0.294 nan 8.290 nan 0.000 0.488 330 S N -0.161 115.471 115.700 -0.112 0.000 2.539 330 S HA 0.273 4.743 4.470 0.000 0.000 0.221 330 S C 1.755 176.306 174.600 -0.082 0.000 0.987 330 S CA -0.210 57.932 58.200 -0.097 0.000 0.929 330 S CB 0.370 63.516 63.200 -0.089 0.000 0.832 330 S HN 0.367 nan 8.310 nan 0.000 0.492 331 I N 1.905 122.475 120.570 -0.000 0.000 2.163 331 I HA -0.229 3.941 4.170 0.000 0.000 0.243 331 I C 2.379 178.505 176.117 0.016 0.000 1.085 331 I CA 1.614 62.967 61.300 0.089 0.000 1.347 331 I CB -0.388 37.714 38.000 0.169 0.000 1.044 331 I HN 0.230 nan 8.210 nan 0.000 0.408 332 D N 1.020 121.414 120.400 -0.011 0.000 2.117 332 D HA -0.218 4.422 4.640 0.000 0.000 0.197 332 D C 1.776 178.042 176.300 -0.057 0.000 0.987 332 D CA 1.464 55.450 54.000 -0.023 0.000 0.829 332 D CB 0.036 40.812 40.800 -0.041 0.000 0.961 332 D HN 0.208 nan 8.370 nan 0.000 0.460 333 D N -0.545 119.789 120.400 -0.111 0.000 2.097 333 D HA -0.138 4.502 4.640 0.000 0.000 0.195 333 D C 2.046 178.246 176.300 -0.167 0.000 0.989 333 D CA 0.664 54.587 54.000 -0.129 0.000 0.827 333 D CB -0.183 40.522 40.800 -0.159 0.000 0.966 333 D HN 0.251 nan 8.370 nan 0.000 0.456 334 M N -0.016 119.396 119.600 -0.313 0.000 2.086 334 M HA -0.118 4.362 4.480 0.000 0.000 0.261 334 M C 2.188 178.148 176.300 -0.567 0.000 1.067 334 M CA 0.974 55.915 55.300 -0.599 0.000 1.116 334 M CB -0.765 31.169 32.600 -1.111 0.000 1.348 334 M HN 0.068 nan 8.290 nan 0.000 0.407 335 M N -0.442 118.957 119.600 -0.335 0.000 2.117 335 M HA -0.186 4.294 4.480 0.000 0.000 0.262 335 M C 1.943 178.121 176.300 -0.204 0.000 1.065 335 M CA 1.585 56.780 55.300 -0.174 0.000 1.114 335 M CB -0.819 31.792 32.600 0.018 0.000 1.361 335 M HN 0.179 nan 8.290 nan 0.000 0.408 336 F N -0.350 119.445 119.950 -0.259 0.000 2.069 336 F HA -0.189 4.338 4.527 0.000 0.000 0.298 336 F C 1.854 177.480 175.800 -0.290 0.000 1.113 336 F CA 2.024 59.881 58.000 -0.238 0.000 1.214 336 F CB -0.603 38.280 39.000 -0.194 0.000 0.978 336 F HN -0.018 nan 8.300 nan 0.000 0.474 337 V N 0.595 120.385 119.914 -0.207 0.000 2.358 337 V HA -0.261 3.859 4.120 0.000 0.000 0.246 337 V C 2.312 178.088 176.094 -0.530 0.000 1.047 337 V CA 1.667 63.761 62.300 -0.344 0.000 1.035 337 V CB -0.915 30.755 31.823 -0.254 0.000 0.658 337 V HN 0.484 nan 8.190 nan 0.000 0.452 338 L N 0.292 121.144 121.223 -0.619 0.000 1.994 338 L HA -0.215 4.125 4.340 0.000 0.000 0.208 338 L C 2.460 178.708 176.870 -1.037 0.000 1.071 338 L CA 2.019 56.352 54.840 -0.845 0.000 0.745 338 L CB -0.841 40.709 42.059 -0.849 0.000 0.892 338 L HN 0.315 nan 8.230 nan 0.000 0.431 339 Q N -0.540 118.758 119.800 -0.837 0.000 2.170 339 Q HA -0.127 4.213 4.340 0.000 0.000 0.203 339 Q C 2.065 177.789 176.000 -0.459 0.000 0.976 339 Q CA 1.250 56.682 55.803 -0.619 0.000 0.858 339 Q CB -0.531 27.996 28.738 -0.352 0.000 0.907 339 Q HN 0.745 nan 8.270 nan 0.000 0.433 340 G N 0.460 108.923 108.800 -0.562 0.000 2.422 340 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 340 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 340 G C 1.399 176.100 174.900 -0.333 0.000 1.140 340 G CA 0.348 45.162 45.100 -0.477 0.000 0.775 340 G HN 0.167 nan 8.290 nan 0.000 0.545 341 Q N -0.420 119.142 119.800 -0.397 0.000 2.172 341 Q HA -0.034 4.306 4.340 0.000 0.000 0.200 341 Q C 2.389 178.281 176.000 -0.181 0.000 0.964 341 Q CA 0.636 56.261 55.803 -0.296 0.000 0.855 341 Q CB -0.257 28.264 28.738 -0.362 0.000 0.918 341 Q HN 0.672 nan 8.270 nan 0.000 0.444 342 W N 0.230 121.316 121.300 -0.355 0.000 2.381 342 W HA -0.030 4.630 4.660 0.000 0.000 0.301 342 W C 1.933 178.298 176.519 -0.256 0.000 1.205 342 W CA 0.592 57.648 57.345 -0.481 0.000 1.285 342 W CB -0.575 28.427 29.460 -0.764 0.000 1.133 342 W HN 0.175 nan 8.180 nan 0.000 0.521 343 M N -0.356 119.274 119.600 0.050 0.000 2.175 343 M HA -0.110 4.370 4.480 0.000 0.000 0.264 343 M C 2.057 178.380 176.300 0.038 0.000 1.063 343 M CA 1.248 56.597 55.300 0.083 0.000 1.119 343 M CB -1.473 31.149 32.600 0.038 0.000 1.377 343 M HN 0.046 nan 8.290 nan 0.000 0.415 344 R N 0.488 120.973 120.500 -0.024 0.000 2.092 344 R HA -0.063 4.277 4.340 0.000 0.000 0.231 344 R C 2.131 178.430 176.300 -0.001 0.000 1.119 344 R CA 0.980 57.063 56.100 -0.028 0.000 0.970 344 R CB -0.069 30.194 30.300 -0.061 0.000 0.864 344 R HN 0.326 nan 8.270 nan 0.000 0.440 345 L N -0.382 120.849 121.223 0.013 0.000 2.109 345 L HA -0.204 4.136 4.340 0.000 0.000 0.207 345 L C 2.572 179.476 176.870 0.057 0.000 1.086 345 L CA 0.887 55.751 54.840 0.039 0.000 0.760 345 L CB -0.348 41.746 42.059 0.059 0.000 0.910 345 L HN 0.376 nan 8.230 nan 0.000 0.437 346 C N -0.504 118.843 119.300 0.078 0.000 2.429 346 C HA -0.140 4.320 4.460 0.000 0.000 0.277 346 C C 2.931 177.921 174.990 0.000 0.000 1.262 346 C CA 1.635 60.700 59.018 0.078 0.000 1.733 346 C CB -0.867 26.963 27.740 0.150 0.000 2.010 346 C HN 0.679 nan 8.230 nan 0.000 0.483 347 T N -3.374 111.176 114.554 -0.007 0.000 3.015 347 T HA 0.081 4.431 4.350 0.000 0.000 0.250 347 T C 0.982 175.670 174.700 -0.020 0.000 1.057 347 T CA 0.980 63.058 62.100 -0.037 0.000 1.066 347 T CB -0.040 68.804 68.868 -0.040 0.000 0.959 347 T HN 0.357 nan 8.240 nan 0.000 0.488 348 S N 0.942 116.637 115.700 -0.008 0.000 3.073 348 S HA 0.667 5.137 4.470 0.000 0.000 0.252 348 S C 0.422 175.021 174.600 -0.001 0.000 0.953 348 S CA -0.500 57.696 58.200 -0.007 0.000 1.105 348 S CB 0.415 63.608 63.200 -0.012 0.000 1.070 348 S HN 0.783 nan 8.310 nan 0.000 0.574 349 A N 2.714 125.539 122.820 0.008 0.000 2.540 349 A HA 0.457 4.777 4.320 0.000 0.000 0.239 349 A C 0.913 178.503 177.584 0.010 0.000 1.061 349 A CA 0.276 52.321 52.037 0.014 0.000 0.758 349 A CB -0.149 18.869 19.000 0.029 0.000 0.991 349 A HN 0.483 nan 8.150 nan 0.000 0.502 350 T N 0.069 114.628 114.554 0.008 0.000 2.934 350 T HA 0.418 4.768 4.350 0.000 0.000 0.283 350 T C 0.723 175.430 174.700 0.011 0.000 1.005 350 T CA -0.543 61.561 62.100 0.006 0.000 1.041 350 T CB 1.144 70.013 68.868 0.002 0.000 1.042 350 T HN 0.588 nan 8.240 nan 0.000 0.505 351 E N 1.254 121.460 120.200 0.010 0.000 2.077 351 E HA -0.142 4.208 4.350 0.000 0.000 0.193 351 E C 2.470 179.077 176.600 0.011 0.000 0.989 351 E CA 1.754 58.161 56.400 0.012 0.000 0.800 351 E CB -0.593 29.114 29.700 0.010 0.000 0.746 351 E HN 0.872 nan 8.360 nan 0.000 0.452 352 S N 1.275 116.979 115.700 0.007 0.000 2.383 352 S HA -0.193 4.277 4.470 0.000 0.000 0.227 352 S C 1.977 176.581 174.600 0.008 0.000 1.026 352 S CA 1.406 59.609 58.200 0.006 0.000 0.981 352 S CB -0.390 62.811 63.200 0.002 0.000 0.818 352 S HN 0.473 nan 8.310 nan 0.000 0.472 353 E N 0.998 121.204 120.200 0.009 0.000 2.152 353 E HA -0.035 4.315 4.350 0.000 0.000 0.192 353 E C 1.857 178.468 176.600 0.020 0.000 0.983 353 E CA 1.029 57.436 56.400 0.012 0.000 0.818 353 E CB -0.470 29.236 29.700 0.010 0.000 0.758 353 E HN 0.430 nan 8.360 nan 0.000 0.467 354 V N 1.355 121.282 119.914 0.023 0.000 2.427 354 V HA -0.198 3.922 4.120 0.000 0.000 0.248 354 V C 2.329 178.440 176.094 0.028 0.000 1.051 354 V CA 1.360 63.678 62.300 0.031 0.000 1.048 354 V CB -0.356 31.487 31.823 0.033 0.000 0.666 354 V HN 0.276 nan 8.190 nan 0.000 0.456 355 L N 0.620 121.855 121.223 0.020 0.000 2.093 355 L HA -0.126 4.214 4.340 0.000 0.000 0.208 355 L C 2.509 179.385 176.870 0.010 0.000 1.085 355 L CA 2.085 56.934 54.840 0.014 0.000 0.755 355 L CB -0.768 41.296 42.059 0.008 0.000 0.904 355 L HN 0.245 nan 8.230 nan 0.000 0.435 356 R N -0.693 119.813 120.500 0.010 0.000 2.081 356 R HA -0.100 4.240 4.340 0.000 0.000 0.235 356 R C 2.201 178.510 176.300 0.015 0.000 1.131 356 R CA 1.414 57.519 56.100 0.007 0.000 0.960 356 R CB -0.842 29.463 30.300 0.008 0.000 0.856 356 R HN 0.494 nan 8.270 nan 0.000 0.436 357 G N 0.901 109.716 108.800 0.025 0.000 2.440 357 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 357 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 357 G C 1.238 176.159 174.900 0.035 0.000 1.154 357 G CA 0.908 46.030 45.100 0.036 0.000 0.767 357 G HN 0.330 nan 8.290 nan 0.000 0.552 358 K N 0.262 120.681 120.400 0.032 0.000 2.057 358 K HA -0.052 4.268 4.320 0.000 0.000 0.207 358 K C 2.357 178.966 176.600 0.015 0.000 1.049 358 K CA 1.156 57.463 56.287 0.033 0.000 0.931 358 K CB -0.098 32.424 32.500 0.036 0.000 0.714 358 K HN 0.133 nan 8.250 nan 0.000 0.440 359 N N 0.941 119.639 118.700 -0.004 0.000 2.244 359 N HA -0.094 4.646 4.740 0.000 0.000 0.183 359 N C 1.779 177.277 175.510 -0.019 0.000 1.016 359 N CA 0.910 53.940 53.050 -0.033 0.000 0.866 359 N CB -0.119 38.342 38.487 -0.043 0.000 0.980 359 N HN 0.122 nan 8.380 nan 0.000 0.430 360 L N 0.109 121.334 121.223 0.004 0.000 2.056 360 L HA -0.126 4.214 4.340 0.000 0.000 0.207 360 L C 2.171 179.055 176.870 0.023 0.000 1.078 360 L CA 0.611 55.462 54.840 0.019 0.000 0.749 360 L CB -0.329 41.752 42.059 0.035 0.000 0.901 360 L HN 0.130 nan 8.230 nan 0.000 0.433 361 L N -0.121 121.116 121.223 0.024 0.000 2.083 361 L HA -0.178 4.162 4.340 0.000 0.000 0.209 361 L C 2.663 179.538 176.870 0.009 0.000 1.083 361 L CA 1.649 56.498 54.840 0.015 0.000 0.752 361 L CB -0.518 41.554 42.059 0.022 0.000 0.899 361 L HN 0.081 nan 8.230 nan 0.000 0.433 362 R N -0.552 119.959 120.500 0.020 0.000 2.070 362 R HA -0.141 4.199 4.340 0.000 0.000 0.233 362 R C 2.156 178.477 176.300 0.036 0.000 1.137 362 R CA 1.670 57.795 56.100 0.042 0.000 0.945 362 R CB -0.535 29.755 30.300 -0.017 0.000 0.845 362 R HN 0.510 nan 8.270 nan 0.000 0.430 363 N N 0.366 119.068 118.700 0.003 0.000 2.166 363 N HA -0.146 4.594 4.740 0.000 0.000 0.186 363 N C 1.724 177.252 175.510 0.029 0.000 1.019 363 N CA 1.377 54.434 53.050 0.012 0.000 0.856 363 N CB -0.087 38.399 38.487 -0.002 0.000 0.993 363 N HN 0.232 nan 8.380 nan 0.000 0.426 364 A N 1.846 124.680 122.820 0.023 0.000 1.873 364 A HA -0.062 4.258 4.320 0.000 0.000 0.215 364 A C 2.394 179.994 177.584 0.027 0.000 1.186 364 A CA 0.840 52.891 52.037 0.023 0.000 0.616 364 A CB -0.719 18.286 19.000 0.009 0.000 0.823 364 A HN 0.161 nan 8.150 nan 0.000 0.442 365 L N 0.102 121.319 121.223 -0.009 0.000 2.012 365 L HA -0.200 4.140 4.340 0.000 0.000 0.210 365 L C 2.743 179.631 176.870 0.030 0.000 1.073 365 L CA 1.834 56.650 54.840 -0.040 0.000 0.748 365 L CB -1.106 40.874 42.059 -0.132 0.000 0.891 365 L HN 0.470 nan 8.230 nan 0.000 0.431 366 V N -2.409 117.539 119.914 0.056 0.000 2.323 366 V HA -0.166 3.954 4.120 0.000 0.000 0.244 366 V C 2.633 178.756 176.094 0.048 0.000 1.041 366 V CA 1.723 64.063 62.300 0.065 0.000 1.025 366 V CB -0.950 30.939 31.823 0.110 0.000 0.656 366 V HN 0.533 nan 8.190 nan 0.000 0.451 367 S N 0.113 115.846 115.700 0.055 0.000 2.469 367 S HA -0.274 4.196 4.470 0.000 0.000 0.238 367 S C 1.956 176.596 174.600 0.066 0.000 0.998 367 S CA 1.602 59.830 58.200 0.047 0.000 0.957 367 S CB -0.978 62.247 63.200 0.042 0.000 0.764 367 S HN 0.877 nan 8.310 nan 0.000 0.514 368 H N 1.864 120.924 119.070 -0.017 0.000 2.403 368 H HA 0.256 4.812 4.556 0.000 0.000 0.298 368 H C 0.945 176.260 175.328 -0.021 0.000 1.059 368 H CA 1.006 57.040 56.048 -0.025 0.000 1.363 368 H CB -0.433 29.306 29.762 -0.039 0.000 1.410 368 H HN 0.403 nan 8.280 nan 0.000 0.528 369 L N 1.679 122.771 121.223 -0.219 0.000 2.821 369 L HA 0.115 4.455 4.340 0.000 0.000 0.239 369 L C -0.327 176.460 176.870 -0.138 0.000 1.391 369 L CA -0.039 54.651 54.840 -0.250 0.000 1.231 369 L CB -0.403 41.581 42.059 -0.125 0.000 1.598 369 L HN 0.231 nan 8.230 nan 0.000 0.428 370 D N 1.515 121.837 120.400 -0.129 0.000 2.472 370 D HA 0.560 5.200 4.640 0.000 0.000 0.234 370 D C 0.193 176.457 176.300 -0.061 0.000 1.088 370 D CA 0.115 54.077 54.000 -0.064 0.000 0.882 370 D CB 0.930 41.713 40.800 -0.029 0.000 1.037 370 D HN 0.367 nan 8.370 nan 0.000 0.520 371 G N 1.614 110.382 108.800 -0.054 0.000 2.428 371 G HA2 -0.056 3.904 3.960 0.000 0.000 0.681 371 G HA3 -0.056 3.904 3.960 0.000 0.000 0.681 371 G C 0.852 175.723 174.900 -0.048 0.000 1.340 371 G CA -0.087 44.990 45.100 -0.039 0.000 0.915 371 G HN 0.432 nan 8.290 nan 0.000 0.645 372 T N -2.475 112.065 114.554 -0.024 0.000 2.867 372 T HA -0.060 4.290 4.350 0.000 0.000 0.268 372 T C 2.273 176.951 174.700 -0.036 0.000 1.057 372 T CA 2.810 64.898 62.100 -0.021 0.000 1.136 372 T CB -0.402 68.473 68.868 0.011 0.000 0.874 372 T HN 0.740 nan 8.240 nan 0.000 0.466 373 T N 2.814 117.348 114.554 -0.034 0.000 2.737 373 T HA 0.037 4.387 4.350 0.000 0.000 0.265 373 T C -0.463 174.167 174.700 -0.117 0.000 1.038 373 T CA 1.277 63.335 62.100 -0.071 0.000 1.144 373 T CB -1.230 67.615 68.868 -0.038 0.000 0.866 373 T HN 0.392 nan 8.240 nan 0.000 0.434 374 P HA 0.004 nan 4.420 nan 0.000 0.217 374 P C 1.602 178.757 177.300 -0.241 0.000 1.150 374 P CA 0.543 63.511 63.100 -0.219 0.000 0.832 374 P CB -0.165 31.331 31.700 -0.340 0.000 0.787 375 V N -0.587 119.215 119.914 -0.186 0.000 2.307 375 V HA -0.263 3.857 4.120 0.000 0.000 0.245 375 V C 2.612 178.598 176.094 -0.179 0.000 1.045 375 V CA 1.969 64.174 62.300 -0.158 0.000 1.024 375 V CB -1.466 30.294 31.823 -0.105 0.000 0.651 375 V HN 0.263 nan 8.190 nan 0.000 0.449 376 C N 0.131 119.329 119.300 -0.170 0.000 2.425 376 C HA -0.155 4.305 4.460 0.000 0.000 0.277 376 C C 2.822 177.497 174.990 -0.524 0.000 1.280 376 C CA 1.521 60.404 59.018 -0.225 0.000 1.744 376 C CB -0.880 26.816 27.740 -0.073 0.000 1.989 376 C HN 0.659 nan 8.230 nan 0.000 0.491 377 E N 0.486 120.430 120.200 -0.427 0.000 2.106 377 E HA -0.208 4.142 4.350 0.000 0.000 0.192 377 E C 1.666 177.945 176.600 -0.535 0.000 0.984 377 E CA 1.778 57.850 56.400 -0.547 0.000 0.806 377 E CB -0.526 29.167 29.700 -0.011 0.000 0.750 377 E HN 0.729 nan 8.360 nan 0.000 0.458 378 D N 0.103 120.322 120.400 -0.301 0.000 2.117 378 D HA -0.098 4.542 4.640 0.000 0.000 0.197 378 D C 2.144 178.289 176.300 -0.258 0.000 0.987 378 D CA 1.058 54.947 54.000 -0.185 0.000 0.829 378 D CB -0.121 40.632 40.800 -0.077 0.000 0.961 378 D HN 0.217 nan 8.370 nan 0.000 0.460 379 I N 0.070 120.450 120.570 -0.318 0.000 2.142 379 I HA -0.122 4.048 4.170 0.000 0.000 0.240 379 I C 2.538 178.405 176.117 -0.416 0.000 1.078 379 I CA 1.296 62.423 61.300 -0.289 0.000 1.343 379 I CB -0.694 37.161 38.000 -0.241 0.000 1.046 379 I HN 0.114 nan 8.210 nan 0.000 0.405 380 G N 0.659 109.010 108.800 -0.748 0.000 2.480 380 G HA2 -0.307 3.653 3.960 0.000 0.000 0.216 380 G HA3 -0.307 3.653 3.960 0.000 0.000 0.216 380 G C 1.766 176.245 174.900 -0.700 0.000 1.200 380 G CA 0.994 45.575 45.100 -0.865 0.000 0.782 380 G HN 0.292 nan 8.290 nan 0.000 0.554 381 R N 0.172 120.175 120.500 -0.827 0.000 2.081 381 R HA -0.049 4.291 4.340 0.000 0.000 0.235 381 R C 2.718 178.667 176.300 -0.585 0.000 1.131 381 R CA 1.757 57.482 56.100 -0.624 0.000 0.960 381 R CB -0.387 29.640 30.300 -0.456 0.000 0.856 381 R HN 0.327 nan 8.270 nan 0.000 0.436 382 S N 1.001 116.453 115.700 -0.414 0.000 2.368 382 S HA -0.089 4.381 4.470 0.000 0.000 0.225 382 S C 1.798 176.254 174.600 -0.240 0.000 1.030 382 S CA 0.946 58.978 58.200 -0.281 0.000 0.999 382 S CB -0.179 63.038 63.200 0.029 0.000 0.844 382 S HN 0.269 nan 8.310 nan 0.000 0.459 383 L N 1.108 122.204 121.223 -0.211 0.000 2.083 383 L HA -0.042 4.298 4.340 0.000 0.000 0.209 383 L C 2.119 178.891 176.870 -0.163 0.000 1.083 383 L CA 1.461 56.214 54.840 -0.145 0.000 0.752 383 L CB -1.123 40.859 42.059 -0.129 0.000 0.899 383 L HN 0.367 nan 8.230 nan 0.000 0.433 384 L N -0.895 120.177 121.223 -0.251 0.000 2.072 384 L HA -0.170 4.170 4.340 0.000 0.000 0.205 384 L C 2.639 179.360 176.870 -0.248 0.000 1.079 384 L CA 1.705 56.416 54.840 -0.215 0.000 0.752 384 L CB -0.617 41.273 42.059 -0.282 0.000 0.906 384 L HN 0.404 nan 8.230 nan 0.000 0.436 385 T N -3.388 110.866 114.554 -0.500 0.000 2.814 385 T HA -0.117 4.233 4.350 0.000 0.000 0.254 385 T C 1.622 176.101 174.700 -0.369 0.000 1.037 385 T CA 0.797 62.516 62.100 -0.635 0.000 1.143 385 T CB -0.493 67.525 68.868 -1.416 0.000 0.866 385 T HN 0.148 nan 8.240 nan 0.000 0.431 386 Y N 1.583 121.808 120.300 -0.126 0.000 2.503 386 Y HA 0.503 5.053 4.550 0.000 0.000 0.278 386 Y C 2.252 178.118 175.900 -0.058 0.000 1.111 386 Y CA -0.639 57.426 58.100 -0.057 0.000 1.270 386 Y CB -0.508 37.919 38.460 -0.055 0.000 1.063 386 Y HN 0.481 nan 8.280 nan 0.000 0.548 387 G N 0.951 109.774 108.800 0.039 0.000 2.159 387 G HA2 -0.272 3.688 3.960 0.000 0.000 0.256 387 G HA3 -0.272 3.688 3.960 0.000 0.000 0.256 387 G C 0.230 175.136 174.900 0.010 0.000 0.977 387 G CA 0.267 45.374 45.100 0.011 0.000 0.652 387 G HN 0.543 nan 8.290 nan 0.000 0.531 388 R N -2.132 118.391 120.500 0.038 0.000 2.690 388 R HA 0.690 5.030 4.340 0.000 0.000 0.269 388 R C -0.928 175.391 176.300 0.032 0.000 1.037 388 R CA -1.161 54.941 56.100 0.004 0.000 0.877 388 R CB 0.785 31.070 30.300 -0.025 0.000 1.255 388 R HN 0.171 nan 8.270 nan 0.000 0.467 389 R N 1.882 122.372 120.500 -0.017 0.000 2.221 389 R HA 0.398 4.738 4.340 0.000 0.000 0.327 389 R C -0.608 175.656 176.300 -0.060 0.000 1.033 389 R CA -0.296 55.803 56.100 -0.002 0.000 0.887 389 R CB 0.577 30.858 30.300 -0.033 0.000 1.057 389 R HN 0.630 nan 8.270 nan 0.000 0.455 390 I N 8.170 128.690 120.570 -0.083 0.000 2.337 390 I HA 0.248 4.418 4.170 0.000 0.000 0.291 390 I C -1.598 174.379 176.117 -0.234 0.000 1.046 390 I CA -1.982 59.105 61.300 -0.354 0.000 1.324 390 I CB 1.193 38.672 38.000 -0.868 0.000 1.409 390 I HN 0.529 nan 8.210 nan 0.000 0.494 391 P HA 0.108 nan 4.420 nan 0.000 0.274 391 P C 0.849 178.145 177.300 -0.006 0.000 1.231 391 P CA -0.348 62.706 63.100 -0.076 0.000 0.790 391 P CB 1.346 32.992 31.700 -0.090 0.000 0.951 392 L N 1.629 122.931 121.223 0.131 0.000 2.081 392 L HA -0.254 4.086 4.340 0.000 0.000 0.212 392 L C 2.624 179.560 176.870 0.109 0.000 1.080 392 L CA 2.152 57.124 54.840 0.220 0.000 0.754 392 L CB -1.111 41.012 42.059 0.108 0.000 0.893 392 L HN 0.431 nan 8.230 nan 0.000 0.433 393 A N -0.460 122.359 122.820 -0.002 0.000 1.978 393 A HA -0.261 4.059 4.320 0.000 0.000 0.220 393 A C 2.286 179.851 177.584 -0.032 0.000 1.170 393 A CA 1.931 53.945 52.037 -0.037 0.000 0.636 393 A CB -0.435 18.528 19.000 -0.062 0.000 0.810 393 A HN 0.510 nan 8.150 nan 0.000 0.448 394 E N -1.358 118.786 120.200 -0.093 0.000 2.072 394 E HA -0.181 4.169 4.350 0.000 0.000 0.190 394 E C 1.807 178.345 176.600 -0.103 0.000 0.982 394 E CA 0.802 57.100 56.400 -0.171 0.000 0.803 394 E CB -0.213 29.280 29.700 -0.346 0.000 0.755 394 E HN 0.803 nan 8.360 nan 0.000 0.453 395 W N 1.192 122.477 121.300 -0.024 0.000 2.338 395 W HA -0.215 4.445 4.660 0.000 0.000 0.304 395 W C 2.438 178.975 176.519 0.029 0.000 1.212 395 W CA 0.962 58.308 57.345 0.002 0.000 1.264 395 W CB -0.139 29.334 29.460 0.021 0.000 1.142 395 W HN 0.227 nan 8.180 nan 0.000 0.512 396 E N 0.370 120.731 120.200 0.268 0.000 2.058 396 E HA -0.192 4.158 4.350 0.000 0.000 0.194 396 E C 2.021 178.707 176.600 0.145 0.000 0.997 396 E CA 2.277 58.799 56.400 0.204 0.000 0.801 396 E CB -0.698 29.087 29.700 0.141 0.000 0.746 396 E HN -0.029 nan 8.360 nan 0.000 0.450 397 S N -0.012 115.740 115.700 0.086 0.000 2.370 397 S HA -0.135 4.335 4.470 0.000 0.000 0.226 397 S C 1.935 176.574 174.600 0.065 0.000 1.033 397 S CA 1.361 59.593 58.200 0.052 0.000 1.011 397 S CB -0.256 62.947 63.200 0.004 0.000 0.852 397 S HN 0.288 nan 8.310 nan 0.000 0.457 398 R N 0.393 120.943 120.500 0.084 0.000 2.075 398 R HA 0.073 4.413 4.340 0.000 0.000 0.232 398 R C 2.208 178.588 176.300 0.133 0.000 1.126 398 R CA 1.224 57.386 56.100 0.102 0.000 0.963 398 R CB -0.402 29.977 30.300 0.133 0.000 0.858 398 R HN 0.393 nan 8.270 nan 0.000 0.435 399 I N 0.548 121.217 120.570 0.166 0.000 2.202 399 I HA -0.237 3.933 4.170 0.000 0.000 0.242 399 I C 2.600 178.781 176.117 0.107 0.000 1.091 399 I CA 1.139 62.524 61.300 0.142 0.000 1.368 399 I CB -0.433 37.660 38.000 0.154 0.000 1.058 399 I HN 0.182 nan 8.210 nan 0.000 0.410 400 A N 1.386 124.269 122.820 0.105 0.000 1.948 400 A HA -0.258 4.062 4.320 0.000 0.000 0.220 400 A C 2.149 179.772 177.584 0.065 0.000 1.177 400 A CA 2.113 54.200 52.037 0.083 0.000 0.636 400 A CB -0.820 18.229 19.000 0.081 0.000 0.815 400 A HN 0.684 nan 8.150 nan 0.000 0.449 401 E N -0.243 119.995 120.200 0.063 0.000 2.478 401 E HA 0.081 4.431 4.350 0.000 0.000 0.198 401 E C -0.163 176.471 176.600 0.055 0.000 1.046 401 E CA 0.334 56.765 56.400 0.052 0.000 0.870 401 E CB -0.402 29.326 29.700 0.046 0.000 0.818 401 E HN 0.281 nan 8.360 nan 0.000 0.527 402 V N 3.523 123.476 119.914 0.065 0.000 2.530 402 V HA 0.110 4.230 4.120 0.000 0.000 0.282 402 V C -0.070 176.056 176.094 0.052 0.000 1.048 402 V CA -0.088 62.250 62.300 0.063 0.000 0.997 402 V CB 0.744 32.611 31.823 0.073 0.000 0.987 402 V HN 0.349 nan 8.190 nan 0.000 0.477 403 D N 3.905 124.333 120.400 0.047 0.000 2.732 403 D HA 0.536 5.176 4.640 0.000 0.000 0.292 403 D C 0.810 177.133 176.300 0.037 0.000 1.135 403 D CA -0.130 53.893 54.000 0.038 0.000 1.071 403 D CB 1.489 42.308 40.800 0.031 0.000 1.457 403 D HN 0.402 nan 8.370 nan 0.000 0.547 404 A N -0.084 122.754 122.820 0.030 0.000 1.948 404 A HA -0.229 4.091 4.320 0.000 0.000 0.220 404 A C 2.128 179.728 177.584 0.028 0.000 1.177 404 A CA 2.127 54.180 52.037 0.028 0.000 0.636 404 A CB -0.770 18.242 19.000 0.019 0.000 0.815 404 A HN 0.578 nan 8.150 nan 0.000 0.449 405 R N -0.428 120.086 120.500 0.024 0.000 2.073 405 R HA -0.100 4.240 4.340 0.000 0.000 0.234 405 R C 1.976 178.294 176.300 0.030 0.000 1.134 405 R CA 1.849 57.962 56.100 0.021 0.000 0.952 405 R CB -0.436 29.874 30.300 0.017 0.000 0.850 405 R HN 0.336 nan 8.270 nan 0.000 0.433 406 V N 0.442 120.379 119.914 0.039 0.000 2.407 406 V HA -0.203 3.917 4.120 0.000 0.000 0.248 406 V C 2.390 178.522 176.094 0.064 0.000 1.055 406 V CA 1.445 63.776 62.300 0.052 0.000 1.049 406 V CB -0.144 31.714 31.823 0.058 0.000 0.662 406 V HN 0.184 nan 8.190 nan 0.000 0.455 407 V N -0.189 119.763 119.914 0.063 0.000 2.358 407 V HA -0.232 3.888 4.120 0.000 0.000 0.246 407 V C 2.582 178.724 176.094 0.081 0.000 1.047 407 V CA 1.986 64.332 62.300 0.077 0.000 1.035 407 V CB -0.724 31.141 31.823 0.070 0.000 0.658 407 V HN 0.473 nan 8.190 nan 0.000 0.452 408 R N -0.130 120.403 120.500 0.055 0.000 2.073 408 R HA -0.173 4.167 4.340 0.000 0.000 0.234 408 R C 2.327 178.651 176.300 0.041 0.000 1.134 408 R CA 1.806 57.932 56.100 0.043 0.000 0.952 408 R CB -0.324 29.984 30.300 0.013 0.000 0.850 408 R HN 0.613 nan 8.270 nan 0.000 0.433 409 E N 0.096 120.316 120.200 0.033 0.000 2.072 409 E HA -0.144 4.206 4.350 0.000 0.000 0.191 409 E C 2.075 178.700 176.600 0.040 0.000 0.985 409 E CA 1.338 57.750 56.400 0.021 0.000 0.801 409 E CB 0.041 29.752 29.700 0.018 0.000 0.750 409 E HN 0.101 nan 8.360 nan 0.000 0.452 410 V N 0.752 120.716 119.914 0.083 0.000 2.358 410 V HA -0.267 3.853 4.120 0.000 0.000 0.246 410 V C 2.411 178.623 176.094 0.197 0.000 1.047 410 V CA 1.326 63.712 62.300 0.142 0.000 1.035 410 V CB -0.369 31.552 31.823 0.163 0.000 0.658 410 V HN 0.452 nan 8.190 nan 0.000 0.452 411 C N -0.266 119.150 119.300 0.194 0.000 2.429 411 C HA -0.123 4.337 4.460 0.000 0.000 0.277 411 C C 3.155 178.305 174.990 0.267 0.000 1.262 411 C CA 1.426 60.626 59.018 0.303 0.000 1.733 411 C CB -1.000 26.925 27.740 0.309 0.000 2.010 411 C HN 0.594 nan 8.230 nan 0.000 0.483 412 S N 0.214 116.006 115.700 0.154 0.000 2.382 412 S HA -0.209 4.261 4.470 0.000 0.000 0.228 412 S C 1.905 176.543 174.600 0.063 0.000 1.027 412 S CA 1.389 59.666 58.200 0.129 0.000 0.991 412 S CB -0.311 62.889 63.200 -0.001 0.000 0.823 412 S HN 0.690 nan 8.310 nan 0.000 0.469 413 K N -0.175 120.184 120.400 -0.069 0.000 2.057 413 K HA -0.122 4.198 4.320 0.000 0.000 0.207 413 K C 1.428 177.719 176.600 -0.515 0.000 1.049 413 K CA 1.431 57.529 56.287 -0.316 0.000 0.931 413 K CB -0.123 32.093 32.500 -0.474 0.000 0.714 413 K HN 0.421 nan 8.250 nan 0.000 0.440 414 Y N -1.758 118.425 120.300 -0.195 0.000 2.479 414 Y HA 0.096 4.646 4.550 0.000 0.000 0.283 414 Y C 1.529 177.151 175.900 -0.464 0.000 1.109 414 Y CA 0.212 58.073 58.100 -0.398 0.000 1.239 414 Y CB 0.244 38.343 38.460 -0.601 0.000 1.108 414 Y HN -0.033 nan 8.280 nan 0.000 0.548 415 F N -2.308 117.615 119.950 -0.045 0.000 2.343 415 F HA 0.100 4.627 4.527 0.000 0.000 0.286 415 F C 0.600 176.383 175.800 -0.028 0.000 1.057 415 F CA -0.659 57.259 58.000 -0.135 0.000 1.365 415 F CB -0.826 38.056 39.000 -0.197 0.000 1.114 415 F HN -0.213 nan 8.300 nan 0.000 0.545 416 Y N 2.860 123.257 120.300 0.161 0.000 2.729 416 Y HA 0.032 4.582 4.550 0.000 0.000 0.331 416 Y C 0.804 176.753 175.900 0.082 0.000 1.208 416 Y CA -0.225 57.947 58.100 0.119 0.000 1.521 416 Y CB -0.484 38.024 38.460 0.080 0.000 1.233 416 Y HN 0.224 nan 8.280 nan 0.000 0.539 417 D N 2.801 122.909 120.400 -0.487 0.000 2.701 417 D HA -0.224 4.416 4.640 0.000 0.000 0.235 417 D C -1.079 175.168 176.300 -0.089 0.000 1.155 417 D CA 0.817 54.647 54.000 -0.283 0.000 0.649 417 D CB -0.474 40.106 40.800 -0.367 0.000 1.050 417 D HN 0.527 nan 8.370 nan 0.000 0.425 418 Q N -0.432 119.348 119.800 -0.033 0.000 2.348 418 Q HA 0.457 4.797 4.340 0.000 0.000 0.271 418 Q C -0.168 175.862 176.000 0.050 0.000 1.067 418 Q CA -0.534 55.262 55.803 -0.011 0.000 0.839 418 Q CB 1.872 30.575 28.738 -0.059 0.000 1.354 418 Q HN 0.271 nan 8.270 nan 0.000 0.447 419 C N 4.354 123.716 119.300 0.103 0.000 2.482 419 C HA 0.416 4.876 4.460 0.000 0.000 0.378 419 C C -1.568 173.602 174.990 0.300 0.000 1.284 419 C CA -0.634 58.518 59.018 0.224 0.000 1.826 419 C CB -0.208 27.695 27.740 0.271 0.000 2.473 419 C HN 0.534 nan 8.230 nan 0.000 0.562 420 P HA 0.528 nan 4.420 nan 0.000 0.283 420 P C -1.243 176.295 177.300 0.397 0.000 1.278 420 P CA -0.356 62.941 63.100 0.329 0.000 0.834 420 P CB 1.354 33.189 31.700 0.225 0.000 1.150 421 A N 0.688 123.694 122.820 0.310 0.000 2.318 421 A HA 0.619 4.940 4.320 0.000 0.000 0.324 421 A C -0.727 176.951 177.584 0.157 0.000 1.170 421 A CA -0.637 51.462 52.037 0.103 0.000 0.810 421 A CB 0.707 19.612 19.000 -0.159 0.000 1.198 421 A HN 0.292 nan 8.150 nan 0.000 0.484 422 V N 1.218 121.220 119.914 0.147 0.000 2.588 422 V HA 0.780 4.900 4.120 0.000 0.000 0.304 422 V C 0.134 176.281 176.094 0.088 0.000 1.042 422 V CA -0.273 62.113 62.300 0.143 0.000 0.877 422 V CB 1.644 33.588 31.823 0.201 0.000 0.996 422 V HN 1.305 nan 8.190 nan 0.000 0.425 423 A N 2.995 125.862 122.820 0.078 0.000 2.359 423 A HA 0.948 5.268 4.320 0.000 0.000 0.303 423 A C -0.079 177.576 177.584 0.118 0.000 1.066 423 A CA -0.136 51.962 52.037 0.103 0.000 0.730 423 A CB 1.732 20.804 19.000 0.120 0.000 1.211 423 A HN 1.189 nan 8.150 nan 0.000 0.439 424 G N 0.284 109.190 108.800 0.177 0.000 2.571 424 G HA2 0.678 4.638 3.960 0.000 0.000 0.304 424 G HA3 0.678 4.638 3.960 0.000 0.000 0.304 424 G C -1.729 173.393 174.900 0.370 0.000 1.314 424 G CA -0.457 44.763 45.100 0.201 0.000 0.975 424 G HN 0.896 nan 8.290 nan 0.000 0.485 425 F N 1.182 121.209 119.950 0.129 0.000 2.588 425 F HA 0.722 5.249 4.527 0.000 0.000 0.318 425 F C 0.358 176.187 175.800 0.047 0.000 1.155 425 F CA 0.114 58.170 58.000 0.094 0.000 0.967 425 F CB 1.598 40.615 39.000 0.029 0.000 1.236 425 F HN 1.510 nan 8.300 nan 0.000 0.455 426 G N 5.816 114.511 108.800 -0.175 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 -3.007 171.860 174.900 -0.054 0.000 1.223 426 G CA -0.495 44.438 45.100 -0.279 0.000 1.088 426 G HN 0.510 nan 8.290 nan 0.000 0.530 427 P HA 0.293 nan 4.420 nan 0.000 0.237 427 P C 0.824 178.175 177.300 0.085 0.000 1.788 427 P CA 0.117 63.226 63.100 0.015 0.000 1.061 427 P CB -1.031 30.656 31.700 -0.022 0.000 1.967 428 I N -1.765 118.860 120.570 0.092 0.000 3.874 428 I HA 0.253 4.423 4.170 0.000 0.000 0.331 428 I C 1.412 177.591 176.117 0.103 0.000 1.489 428 I CA -0.359 61.007 61.300 0.110 0.000 1.187 428 I CB -0.325 37.748 38.000 0.123 0.000 1.150 428 I HN 0.032 nan 8.210 nan 0.000 0.412 429 E N 1.726 121.986 120.200 0.099 0.000 2.209 429 E HA -0.278 4.072 4.350 0.000 0.000 0.196 429 E C 1.919 178.565 176.600 0.076 0.000 0.993 429 E CA 1.221 57.672 56.400 0.085 0.000 0.819 429 E CB 0.106 29.858 29.700 0.086 0.000 0.745 429 E HN 0.746 nan 8.360 nan 0.000 0.477 430 Q N 0.325 120.174 119.800 0.082 0.000 2.360 430 Q HA 0.034 4.374 4.340 0.000 0.000 0.202 430 Q C -0.070 175.969 176.000 0.065 0.000 0.915 430 Q CA -0.361 55.476 55.803 0.057 0.000 0.943 430 Q CB 0.256 29.013 28.738 0.032 0.000 1.064 430 Q HN 0.158 nan 8.270 nan 0.000 0.511 431 L N 2.610 123.884 121.223 0.086 0.000 2.477 431 L HA 0.212 4.552 4.340 0.000 0.000 0.272 431 L C -2.338 174.579 176.870 0.078 0.000 1.157 431 L CA -1.273 53.625 54.840 0.097 0.000 0.889 431 L CB 0.405 42.526 42.059 0.104 0.000 1.158 431 L HN -0.069 nan 8.230 nan 0.000 0.473 432 P HA 0.012 nan 4.420 nan 0.000 0.265 432 P C -1.073 176.264 177.300 0.060 0.000 1.187 432 P CA -0.124 63.006 63.100 0.050 0.000 0.766 432 P CB 0.329 32.050 31.700 0.034 0.000 0.820 433 D N 0.993 121.426 120.400 0.055 0.000 2.449 433 D HA -0.133 4.507 4.640 0.000 0.000 0.236 433 D C 0.856 177.211 176.300 0.092 0.000 1.149 433 D CA 0.161 54.210 54.000 0.081 0.000 0.878 433 D CB 0.296 41.135 40.800 0.065 0.000 1.198 433 D HN 0.398 nan 8.370 nan 0.000 0.446 434 Y N 3.031 123.352 120.300 0.036 0.000 2.207 434 Y HA -0.244 4.306 4.550 0.000 0.000 0.287 434 Y C 1.793 177.720 175.900 0.045 0.000 1.156 434 Y CA 1.687 59.812 58.100 0.041 0.000 1.182 434 Y CB -0.085 38.395 38.460 0.033 0.000 0.979 434 Y HN 0.486 nan 8.280 nan 0.000 0.521 435 N N 0.033 118.808 118.700 0.124 0.000 2.166 435 N HA -0.161 4.579 4.740 0.000 0.000 0.186 435 N C 1.790 177.285 175.510 -0.026 0.000 1.019 435 N CA 1.179 54.269 53.050 0.066 0.000 0.856 435 N CB -0.202 38.342 38.487 0.094 0.000 0.993 435 N HN 0.361 nan 8.380 nan 0.000 0.426 436 R N 0.858 121.341 120.500 -0.029 0.000 2.090 436 R HA 0.083 4.424 4.340 0.000 0.000 0.228 436 R C 2.293 178.533 176.300 -0.099 0.000 1.110 436 R CA 0.370 56.441 56.100 -0.049 0.000 0.973 436 R CB -0.641 29.648 30.300 -0.019 0.000 0.869 436 R HN 0.349 nan 8.270 nan 0.000 0.440 437 I N 0.405 120.888 120.570 -0.145 0.000 2.252 437 I HA -0.236 3.935 4.170 0.000 0.000 0.245 437 I C 2.604 178.587 176.117 -0.224 0.000 1.102 437 I CA 1.000 62.193 61.300 -0.179 0.000 1.385 437 I CB -0.230 37.638 38.000 -0.221 0.000 1.064 437 I HN 0.009 nan 8.210 nan 0.000 0.414 438 R N 1.200 121.499 120.500 -0.334 0.000 2.096 438 R HA -0.107 4.233 4.340 0.000 0.000 0.235 438 R C 2.222 178.498 176.300 -0.041 0.000 1.127 438 R CA 1.808 57.788 56.100 -0.200 0.000 0.968 438 R CB -0.629 29.580 30.300 -0.151 0.000 0.861 438 R HN 0.149 nan 8.270 nan 0.000 0.440 439 S N -0.768 114.875 115.700 -0.094 0.000 2.447 439 S HA 0.007 4.477 4.470 0.000 0.000 0.233 439 S C 1.641 175.914 174.600 -0.545 0.000 1.006 439 S CA 0.963 58.986 58.200 -0.295 0.000 0.957 439 S CB -0.118 62.949 63.200 -0.222 0.000 0.773 439 S HN 0.660 nan 8.310 nan 0.000 0.507 440 G N 0.800 109.431 108.800 -0.283 0.000 2.598 440 G HA2 -0.054 3.906 3.960 0.000 0.000 0.215 440 G HA3 -0.054 3.906 3.960 0.000 0.000 0.215 440 G C 0.993 175.781 174.900 -0.186 0.000 1.131 440 G CA 0.223 45.173 45.100 -0.249 0.000 0.785 440 G HN 0.354 nan 8.290 nan 0.000 0.539 441 M N 0.494 120.021 119.600 -0.122 0.000 2.628 441 M HA 0.302 4.782 4.480 0.000 0.000 0.232 441 M C 1.049 177.291 176.300 -0.097 0.000 1.128 441 M CA -0.034 55.258 55.300 -0.013 0.000 1.040 441 M CB -0.887 31.743 32.600 0.049 0.000 1.608 441 M HN 0.547 nan 8.290 nan 0.000 0.507 442 F N -3.899 115.904 119.950 -0.246 0.000 3.146 442 F HA 0.425 4.952 4.527 0.000 0.000 0.395 442 F C -0.441 175.336 175.800 -0.038 0.000 1.103 442 F CA -0.836 56.949 58.000 -0.357 0.000 0.950 442 F CB -0.296 38.368 39.000 -0.561 0.000 1.495 442 F HN -0.035 nan 8.300 nan 0.000 0.521 443 W N 0.000 120.961 121.300 -0.565 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