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 1fnt_1_Q DATA FIRST_RESID 5 DATA SEQUENCE RYDSRTTIFS PEGRLYQVEY ALESISHAGT AIGIMASDGI VLAAERKVTS DATA SEQUENCE TLLEQDTSTE KLYKLNDKIA VAVAGLTADA EILINTARIH AQNYLKTYNE DATA SEQUENCE DIPVEILVRR LSDIKQGYTQ HGGLRPFGVS FIYAGYDDRY GYQLYTSNPS DATA SEQUENCE GNYTGWKAIS VGANTSAAQT LLQMDYKDDM KVDDAIELAL KTLSKTTDSS DATA SEQUENCE ALTYDRLEFA TIRKGANDGE VYQKIFKPQE IKDILVKTGI T 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.358 176.300 0.097 0.000 0.893 5 R CA 0.000 56.144 56.100 0.074 0.000 0.921 5 R CB 0.000 30.351 30.300 0.084 0.000 0.687 6 Y N -0.173 120.155 120.300 0.047 0.000 2.557 6 Y HA 0.599 5.149 4.550 -0.000 0.000 0.436 6 Y C 1.858 177.776 175.900 0.029 0.000 1.403 6 Y CA 1.437 59.533 58.100 -0.005 0.000 1.960 6 Y CB -0.877 37.557 38.460 -0.042 0.000 1.785 6 Y HN 1.372 nan 8.280 nan 0.000 0.640 7 D N 0.080 120.463 120.400 -0.029 0.000 2.605 7 D HA -0.140 4.500 4.640 -0.000 0.000 0.219 7 D C 1.641 177.965 176.300 0.040 0.000 1.132 7 D CA 3.584 57.602 54.000 0.031 0.000 0.968 7 D CB -1.645 39.227 40.800 0.120 0.000 1.330 7 D HN 1.943 nan 8.370 nan 0.000 0.512 8 S N -0.910 114.818 115.700 0.047 0.000 2.519 8 S HA -0.052 4.418 4.470 -0.000 0.000 0.282 8 S C 0.652 175.251 174.600 -0.001 0.000 1.322 8 S CA 0.866 59.083 58.200 0.028 0.000 1.024 8 S CB -0.140 63.075 63.200 0.024 0.000 0.777 8 S HN 1.021 nan 8.310 nan 0.000 0.483 9 R N -0.594 119.898 120.500 -0.012 0.000 1.394 9 R HA -0.167 4.173 4.340 -0.000 0.000 0.369 9 R C 1.494 177.752 176.300 -0.070 0.000 1.363 9 R CA 0.968 57.046 56.100 -0.036 0.000 1.412 9 R CB -1.014 29.267 30.300 -0.031 0.000 3.792 9 R HN 1.156 nan 8.270 nan 0.000 0.427 10 T N -2.665 111.836 114.554 -0.088 0.000 3.009 10 T HA -0.087 4.263 4.350 -0.000 0.000 0.258 10 T C 1.659 176.254 174.700 -0.174 0.000 1.063 10 T CA 1.169 63.191 62.100 -0.129 0.000 1.139 10 T CB -0.054 68.750 68.868 -0.106 0.000 0.890 10 T HN 0.786 nan 8.240 nan 0.000 0.471 11 T N -0.361 114.109 114.554 -0.140 0.000 3.155 11 T HA 0.194 4.543 4.350 -0.000 0.000 0.264 11 T C 0.593 175.208 174.700 -0.142 0.000 1.160 11 T CA -0.252 61.756 62.100 -0.154 0.000 1.075 11 T CB -0.720 68.085 68.868 -0.104 0.000 0.921 11 T HN 0.349 nan 8.240 nan 0.000 0.533 12 I N 0.885 121.382 120.570 -0.122 0.000 2.577 12 I HA 0.554 4.724 4.170 -0.000 0.000 0.300 12 I C -1.036 175.032 176.117 -0.081 0.000 0.990 12 I CA -1.947 59.323 61.300 -0.049 0.000 1.283 12 I CB 0.854 38.855 38.000 0.002 0.000 1.411 12 I HN 0.066 nan 8.210 nan 0.000 0.515 13 F N 5.240 125.175 119.950 -0.025 0.000 2.507 13 F HA 0.413 4.940 4.527 -0.000 0.000 0.328 13 F C 0.242 176.039 175.800 -0.005 0.000 1.136 13 F CA -0.785 57.193 58.000 -0.037 0.000 0.930 13 F CB 1.503 40.479 39.000 -0.041 0.000 1.166 13 F HN 0.507 nan 8.300 nan 0.000 0.436 14 S N 4.610 120.489 115.700 0.298 0.000 2.585 14 S HA 0.281 4.751 4.470 -0.000 0.000 0.273 14 S C -1.919 172.758 174.600 0.128 0.000 1.339 14 S CA -0.934 57.402 58.200 0.227 0.000 1.028 14 S CB 1.190 64.588 63.200 0.330 0.000 0.906 14 S HN 0.443 nan 8.310 nan 0.000 0.528 15 P HA -0.125 nan 4.420 nan 0.000 0.220 15 P C 0.400 177.693 177.300 -0.011 0.000 1.142 15 P CA 1.336 64.451 63.100 0.026 0.000 0.801 15 P CB -0.012 31.712 31.700 0.039 0.000 0.764 16 E N -1.866 118.341 120.200 0.013 0.000 2.558 16 E HA 0.278 4.628 4.350 -0.000 0.000 0.205 16 E C 0.475 177.043 176.600 -0.053 0.000 1.006 16 E CA -0.067 56.322 56.400 -0.018 0.000 0.961 16 E CB 0.003 29.716 29.700 0.022 0.000 1.044 16 E HN 0.063 nan 8.360 nan 0.000 0.465 17 G N 2.942 111.686 108.800 -0.094 0.000 2.351 17 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.297 17 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.297 17 G C -0.269 174.702 174.900 0.119 0.000 1.054 17 G CA 0.064 45.107 45.100 -0.095 0.000 1.123 17 G HN 0.014 nan 8.290 nan 0.000 0.512 18 R N -0.649 119.906 120.500 0.092 0.000 2.750 18 R HA 0.616 4.956 4.340 -0.000 0.000 0.281 18 R C -0.146 175.965 176.300 -0.315 0.000 0.972 18 R CA -1.136 54.835 56.100 -0.214 0.000 0.912 18 R CB 1.369 31.339 30.300 -0.550 0.000 1.187 18 R HN 0.181 nan 8.270 nan 0.000 0.464 19 L N 2.819 123.803 121.223 -0.399 0.000 3.141 19 L HA 0.258 4.598 4.340 -0.000 0.000 0.263 19 L C 0.503 177.139 176.870 -0.389 0.000 1.312 19 L CA -0.168 54.446 54.840 -0.377 0.000 1.012 19 L CB -0.384 41.476 42.059 -0.331 0.000 1.408 19 L HN 0.542 nan 8.230 nan 0.000 0.559 20 Y N -0.780 119.385 120.300 -0.224 0.000 2.563 20 Y HA -0.504 4.046 4.550 -0.000 0.000 0.232 20 Y C 2.649 178.072 175.900 -0.795 0.000 1.408 20 Y CA 2.109 59.924 58.100 -0.474 0.000 0.945 20 Y CB -0.783 37.404 38.460 -0.455 0.000 0.730 20 Y HN 0.371 nan 8.280 nan 0.000 0.549 21 Q N 0.032 119.572 119.800 -0.433 0.000 2.142 21 Q HA -0.211 4.129 4.340 -0.000 0.000 0.213 21 Q C 2.461 178.322 176.000 -0.232 0.000 1.004 21 Q CA 2.050 57.647 55.803 -0.343 0.000 0.883 21 Q CB -0.971 27.660 28.738 -0.179 0.000 0.939 21 Q HN 0.488 nan 8.270 nan 0.000 0.413 22 V N 1.198 120.999 119.914 -0.190 0.000 2.229 22 V HA -0.234 3.886 4.120 -0.000 0.000 0.243 22 V C 2.134 178.199 176.094 -0.048 0.000 1.042 22 V CA 2.043 64.284 62.300 -0.097 0.000 1.000 22 V CB -0.639 31.122 31.823 -0.103 0.000 0.637 22 V HN 0.450 nan 8.190 nan 0.000 0.446 23 E N -0.606 119.549 120.200 -0.075 0.000 2.284 23 E HA -0.268 4.082 4.350 -0.000 0.000 0.200 23 E C 2.097 178.830 176.600 0.223 0.000 1.008 23 E CA 1.627 58.055 56.400 0.046 0.000 0.829 23 E CB -0.275 29.449 29.700 0.040 0.000 0.744 23 E HN 0.658 nan 8.360 nan 0.000 0.491 24 Y N 0.537 120.867 120.300 0.051 0.000 2.153 24 Y HA -0.022 4.528 4.550 -0.000 0.000 0.289 24 Y C 2.638 178.536 175.900 -0.003 0.000 1.119 24 Y CA 0.338 58.458 58.100 0.034 0.000 1.116 24 Y CB -1.307 37.180 38.460 0.045 0.000 1.004 24 Y HN -0.000 nan 8.280 nan 0.000 0.501 25 A N 0.414 123.344 122.820 0.185 0.000 1.892 25 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 25 A C 2.376 179.981 177.584 0.036 0.000 1.188 25 A CA 1.689 53.775 52.037 0.081 0.000 0.631 25 A CB -1.332 17.703 19.000 0.059 0.000 0.822 25 A HN 0.493 nan 8.150 nan 0.000 0.447 26 L N -0.545 120.703 121.223 0.042 0.000 2.349 26 L HA -0.218 4.122 4.340 -0.000 0.000 0.220 26 L C 2.380 179.255 176.870 0.007 0.000 1.130 26 L CA 2.125 56.979 54.840 0.024 0.000 0.791 26 L CB -0.165 41.912 42.059 0.030 0.000 0.918 26 L HN 0.763 nan 8.230 nan 0.000 0.444 27 E N -1.625 118.581 120.200 0.010 0.000 2.290 27 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 27 E C 1.991 178.500 176.600 -0.153 0.000 0.948 27 E CA 0.876 57.254 56.400 -0.037 0.000 0.895 27 E CB -0.371 29.337 29.700 0.012 0.000 0.865 27 E HN 0.219 nan 8.360 nan 0.000 0.486 28 S N 0.696 116.311 115.700 -0.143 0.000 2.444 28 S HA -0.179 4.291 4.470 -0.000 0.000 0.244 28 S C 1.754 176.151 174.600 -0.338 0.000 1.025 28 S CA 1.309 59.347 58.200 -0.269 0.000 0.995 28 S CB -0.646 62.510 63.200 -0.074 0.000 0.781 28 S HN 0.351 nan 8.310 nan 0.000 0.496 29 I N 2.857 123.309 120.570 -0.198 0.000 2.264 29 I HA -0.125 4.044 4.170 -0.000 0.000 0.248 29 I C 2.469 178.499 176.117 -0.144 0.000 1.111 29 I CA 1.630 62.846 61.300 -0.140 0.000 1.382 29 I CB -2.147 35.797 38.000 -0.094 0.000 1.060 29 I HN 0.590 nan 8.210 nan 0.000 0.418 30 S N 0.002 115.578 115.700 -0.206 0.000 2.776 30 S HA -0.140 4.330 4.470 -0.000 0.000 0.242 30 S C 1.225 175.844 174.600 0.032 0.000 0.977 30 S CA 0.707 58.838 58.200 -0.115 0.000 0.985 30 S CB -0.825 62.307 63.200 -0.114 0.000 0.782 30 S HN 0.487 nan 8.310 nan 0.000 0.542 31 H N 0.139 119.198 119.070 -0.019 0.000 3.058 31 H HA 0.567 5.123 4.556 -0.000 0.000 0.258 31 H C 1.081 176.396 175.328 -0.021 0.000 1.015 31 H CA -0.205 55.832 56.048 -0.018 0.000 1.210 31 H CB -0.243 29.509 29.762 -0.015 0.000 1.481 31 H HN 0.548 nan 8.280 nan 0.000 0.492 32 A N 0.790 123.656 122.820 0.077 0.000 2.271 32 A HA 0.555 4.875 4.320 -0.000 0.000 0.288 32 A C 0.961 178.551 177.584 0.010 0.000 1.094 32 A CA 0.032 52.087 52.037 0.029 0.000 0.828 32 A CB -0.040 18.956 19.000 -0.007 0.000 1.091 32 A HN 0.311 nan 8.150 nan 0.000 0.493 33 G N 0.228 109.030 108.800 0.002 0.000 2.391 33 G HA2 0.383 4.343 3.960 -0.000 0.000 0.234 33 G HA3 0.383 4.343 3.960 -0.000 0.000 0.234 33 G C 0.187 175.075 174.900 -0.021 0.000 1.284 33 G CA 0.163 45.259 45.100 -0.006 0.000 0.873 33 G HN 0.730 nan 8.290 nan 0.000 0.549 34 T N 1.627 116.166 114.554 -0.024 0.000 2.761 34 T HA 0.429 4.779 4.350 -0.000 0.000 0.287 34 T C 0.639 175.304 174.700 -0.058 0.000 0.931 34 T CA 0.564 62.639 62.100 -0.041 0.000 1.164 34 T CB 0.558 69.404 68.868 -0.036 0.000 0.876 34 T HN 0.828 nan 8.240 nan 0.000 0.534 35 A N 4.714 127.490 122.820 -0.074 0.000 2.337 35 A HA 0.842 5.161 4.320 -0.000 0.000 0.329 35 A C -0.342 177.168 177.584 -0.123 0.000 1.146 35 A CA -0.791 51.188 52.037 -0.097 0.000 0.800 35 A CB 0.805 19.758 19.000 -0.078 0.000 1.220 35 A HN 0.837 nan 8.150 nan 0.000 0.472 36 I N 1.038 121.511 120.570 -0.161 0.000 2.730 36 I HA 0.637 4.807 4.170 -0.000 0.000 0.298 36 I C 0.319 176.316 176.117 -0.200 0.000 1.089 36 I CA -0.667 60.527 61.300 -0.177 0.000 1.041 36 I CB 2.789 40.689 38.000 -0.167 0.000 1.235 36 I HN 0.769 nan 8.210 nan 0.000 0.423 37 G N 5.611 114.305 108.800 -0.177 0.000 2.662 37 G HA2 0.833 4.793 3.960 -0.000 0.000 0.302 37 G HA3 0.833 4.793 3.960 -0.000 0.000 0.302 37 G C -1.318 173.489 174.900 -0.154 0.000 1.389 37 G CA -0.379 44.629 45.100 -0.154 0.000 0.998 37 G HN 0.446 nan 8.290 nan 0.000 0.502 38 I N 1.008 121.495 120.570 -0.139 0.000 2.769 38 I HA 0.475 4.645 4.170 -0.000 0.000 0.298 38 I C -0.366 175.690 176.117 -0.101 0.000 1.128 38 I CA -0.900 60.309 61.300 -0.151 0.000 1.031 38 I CB 2.710 40.627 38.000 -0.137 0.000 1.235 38 I HN 0.475 nan 8.210 nan 0.000 0.423 39 M N 4.431 123.968 119.600 -0.106 0.000 2.363 39 M HA 0.832 5.312 4.480 -0.000 0.000 0.343 39 M C -0.981 175.350 176.300 0.052 0.000 1.165 39 M CA -0.029 55.251 55.300 -0.034 0.000 1.046 39 M CB 1.618 34.218 32.600 -0.001 0.000 1.648 39 M HN 0.786 nan 8.290 nan 0.000 0.452 40 A N 1.750 124.555 122.820 -0.025 0.000 2.515 40 A HA 0.571 4.891 4.320 -0.000 0.000 0.296 40 A C 0.077 177.594 177.584 -0.111 0.000 1.094 40 A CA -0.402 51.630 52.037 -0.010 0.000 0.718 40 A CB 1.181 20.161 19.000 -0.035 0.000 1.307 40 A HN 0.927 nan 8.150 nan 0.000 0.408 41 S N -0.043 115.629 115.700 -0.047 0.000 2.851 41 S HA 0.072 4.542 4.470 -0.000 0.000 0.227 41 S C 0.242 174.810 174.600 -0.053 0.000 0.958 41 S CA 0.963 59.147 58.200 -0.027 0.000 0.990 41 S CB -0.523 62.690 63.200 0.020 0.000 0.790 41 S HN 0.801 nan 8.310 nan 0.000 0.509 42 D N -2.301 117.979 120.400 -0.201 0.000 2.411 42 D HA 0.192 4.832 4.640 -0.000 0.000 0.374 42 D C 0.519 176.629 176.300 -0.317 0.000 1.187 42 D CA 0.099 54.009 54.000 -0.150 0.000 0.928 42 D CB 0.262 41.050 40.800 -0.020 0.000 1.402 42 D HN 0.489 nan 8.370 nan 0.000 0.478 43 G N 0.553 109.042 108.800 -0.518 0.000 2.519 43 G HA2 0.468 4.428 3.960 -0.000 0.000 0.292 43 G HA3 0.468 4.428 3.960 -0.000 0.000 0.292 43 G C -1.855 172.882 174.900 -0.272 0.000 1.507 43 G CA -0.849 44.028 45.100 -0.373 0.000 0.806 43 G HN 0.072 nan 8.290 nan 0.000 0.523 44 I N 0.304 120.800 120.570 -0.124 0.000 2.493 44 I HA 0.589 4.759 4.170 -0.000 0.000 0.298 44 I C -0.251 175.834 176.117 -0.052 0.000 0.998 44 I CA -1.274 59.990 61.300 -0.060 0.000 1.137 44 I CB 2.204 40.220 38.000 0.026 0.000 1.310 44 I HN 0.229 nan 8.210 nan 0.000 0.445 45 V N 6.349 126.217 119.914 -0.078 0.000 2.540 45 V HA 0.490 4.610 4.120 -0.000 0.000 0.302 45 V C -0.309 175.654 176.094 -0.218 0.000 1.035 45 V CA -0.629 61.594 62.300 -0.128 0.000 0.873 45 V CB 1.994 33.769 31.823 -0.080 0.000 0.992 45 V HN 0.464 nan 8.190 nan 0.000 0.428 46 L N 4.075 125.097 121.223 -0.335 0.000 2.343 46 L HA 0.831 5.171 4.340 -0.000 0.000 0.278 46 L C 0.049 176.480 176.870 -0.731 0.000 0.996 46 L CA -0.453 54.158 54.840 -0.383 0.000 0.831 46 L CB 1.732 43.643 42.059 -0.246 0.000 1.232 46 L HN 0.813 nan 8.230 nan 0.000 0.413 47 A N 3.323 125.700 122.820 -0.738 0.000 2.337 47 A HA 0.970 5.290 4.320 -0.000 0.000 0.329 47 A C -0.656 176.680 177.584 -0.414 0.000 1.146 47 A CA -0.383 51.070 52.037 -0.973 0.000 0.800 47 A CB 1.802 20.318 19.000 -0.807 0.000 1.220 47 A HN 0.768 nan 8.150 nan 0.000 0.472 48 A N 1.307 123.971 122.820 -0.261 0.000 2.547 48 A HA 0.660 4.980 4.320 -0.000 0.000 0.297 48 A C -0.876 176.693 177.584 -0.025 0.000 1.056 48 A CA -0.400 51.570 52.037 -0.110 0.000 0.688 48 A CB 1.093 20.039 19.000 -0.091 0.000 1.282 48 A HN 0.892 nan 8.150 nan 0.000 0.400 49 E N 2.248 122.438 120.200 -0.016 0.000 2.134 49 E HA 0.415 4.765 4.350 -0.000 0.000 0.278 49 E C -0.078 176.521 176.600 -0.001 0.000 0.959 49 E CA -0.605 55.798 56.400 0.004 0.000 0.783 49 E CB 0.681 30.384 29.700 0.004 0.000 1.095 49 E HN 0.635 nan 8.360 nan 0.000 0.399 50 R N 3.094 123.594 120.500 0.000 0.000 2.827 50 R HA 0.161 4.501 4.340 -0.000 0.000 0.269 50 R C 0.426 176.722 176.300 -0.006 0.000 1.048 50 R CA 0.317 56.414 56.100 -0.004 0.000 1.173 50 R CB 0.654 30.946 30.300 -0.012 0.000 1.070 50 R HN 0.508 nan 8.270 nan 0.000 0.498 51 K N -0.588 119.811 120.400 -0.003 0.000 1.754 51 K HA 0.192 4.512 4.320 -0.000 0.000 0.264 51 K C 0.237 176.834 176.600 -0.005 0.000 0.932 51 K CA -0.385 55.900 56.287 -0.003 0.000 0.833 51 K CB 0.974 33.476 32.500 0.004 0.000 2.355 51 K HN 0.284 nan 8.250 nan 0.000 0.873 52 V N 0.088 120.001 119.914 -0.003 0.000 1.840 52 V HA -0.326 3.794 4.120 -0.000 0.000 0.071 52 V C 0.512 176.601 176.094 -0.008 0.000 0.454 52 V CA 1.628 63.926 62.300 -0.003 0.000 1.424 52 V CB -3.439 28.387 31.823 0.005 0.000 1.688 52 V HN 0.866 nan 8.190 nan 0.000 0.841 53 T N -1.826 112.720 114.554 -0.014 0.000 2.854 53 T HA 0.383 4.733 4.350 -0.000 0.000 0.336 53 T C 0.383 175.073 174.700 -0.017 0.000 1.095 53 T CA 0.749 62.837 62.100 -0.019 0.000 1.118 53 T CB 1.868 70.720 68.868 -0.027 0.000 1.025 53 T HN 1.363 nan 8.240 nan 0.000 0.549 54 S N -0.330 115.359 115.700 -0.019 0.000 3.636 54 S HA 0.488 4.958 4.470 -0.000 0.000 0.304 54 S C 0.410 175.000 174.600 -0.018 0.000 1.165 54 S CA 0.081 58.272 58.200 -0.015 0.000 1.244 54 S CB 0.361 63.555 63.200 -0.010 0.000 1.621 54 S HN 1.052 nan 8.310 nan 0.000 0.537 55 T N 0.803 115.349 114.554 -0.014 0.000 3.009 55 T HA 0.366 4.716 4.350 -0.000 0.000 0.267 55 T C 0.240 174.934 174.700 -0.009 0.000 0.942 55 T CA -0.010 62.082 62.100 -0.014 0.000 0.883 55 T CB 0.211 69.073 68.868 -0.009 0.000 1.192 55 T HN 0.236 nan 8.240 nan 0.000 0.524 56 L N 1.609 122.828 121.223 -0.007 0.000 2.912 56 L HA 0.546 4.886 4.340 -0.000 0.000 0.240 56 L C -0.882 175.986 176.870 -0.003 0.000 1.262 56 L CA 0.001 54.840 54.840 -0.003 0.000 1.058 56 L CB -0.460 41.599 42.059 -0.001 0.000 1.383 56 L HN 0.214 nan 8.230 nan 0.000 0.512 57 L N -0.604 120.615 121.223 -0.007 0.000 2.343 57 L HA 0.367 4.707 4.340 -0.000 0.000 0.278 57 L C 0.577 177.443 176.870 -0.008 0.000 0.996 57 L CA -0.060 54.776 54.840 -0.006 0.000 0.831 57 L CB 1.718 43.773 42.059 -0.008 0.000 1.232 57 L HN 0.094 nan 8.230 nan 0.000 0.413 58 E N 2.681 122.880 120.200 -0.001 0.000 2.585 58 E HA 0.114 4.464 4.350 -0.000 0.000 0.256 58 E C -0.155 176.443 176.600 -0.002 0.000 1.383 58 E CA 0.233 56.634 56.400 0.002 0.000 1.029 58 E CB 0.680 30.384 29.700 0.008 0.000 1.044 58 E HN 0.699 nan 8.360 nan 0.000 0.595 59 Q N -0.027 119.773 119.800 0.001 0.000 1.469 59 Q HA -0.019 4.321 4.340 -0.000 0.000 0.142 59 Q C 0.028 176.028 176.000 0.001 0.000 0.735 59 Q CA 0.010 55.811 55.803 -0.004 0.000 0.682 59 Q CB -0.456 28.274 28.738 -0.013 0.000 1.162 59 Q HN 0.529 nan 8.270 nan 0.000 0.341 60 D N 1.965 122.373 120.400 0.012 0.000 2.110 60 D HA -0.021 4.619 4.640 -0.000 0.000 0.202 60 D C 0.495 176.802 176.300 0.011 0.000 0.975 60 D CA 1.650 55.663 54.000 0.021 0.000 0.839 60 D CB 0.029 40.848 40.800 0.032 0.000 0.996 60 D HN 0.183 nan 8.370 nan 0.000 0.464 61 T N 0.882 115.442 114.554 0.009 0.000 3.418 61 T HA 0.266 4.616 4.350 -0.000 0.000 0.239 61 T C 0.368 175.067 174.700 -0.002 0.000 0.905 61 T CA -0.213 61.891 62.100 0.006 0.000 0.929 61 T CB -0.366 68.508 68.868 0.011 0.000 1.121 61 T HN 0.259 nan 8.240 nan 0.000 0.608 62 S N -0.159 115.531 115.700 -0.016 0.000 2.655 62 S HA 0.682 5.152 4.470 -0.000 0.000 0.263 62 S C -0.859 173.697 174.600 -0.074 0.000 1.091 62 S CA -0.501 57.676 58.200 -0.038 0.000 0.865 62 S CB 1.552 64.743 63.200 -0.014 0.000 1.146 62 S HN 0.531 nan 8.310 nan 0.000 0.482 63 T N -2.341 112.137 114.554 -0.127 0.000 2.700 63 T HA 0.740 5.090 4.350 -0.000 0.000 0.307 63 T C -2.247 172.343 174.700 -0.184 0.000 1.580 63 T CA -0.242 61.751 62.100 -0.179 0.000 0.992 63 T CB 1.434 70.121 68.868 -0.301 0.000 1.577 63 T HN 1.545 nan 8.240 nan 0.000 0.496 64 E N 0.644 120.778 120.200 -0.109 0.000 2.705 64 E HA 0.361 4.711 4.350 -0.000 0.000 0.373 64 E C -0.752 175.959 176.600 0.184 0.000 1.071 64 E CA -0.967 55.524 56.400 0.152 0.000 0.790 64 E CB 0.324 30.117 29.700 0.156 0.000 1.478 64 E HN 0.512 nan 8.360 nan 0.000 0.391 65 K N 0.212 120.749 120.400 0.229 0.000 2.163 65 K HA 0.111 4.431 4.320 -0.000 0.000 0.139 65 K C -0.561 176.144 176.600 0.176 0.000 2.374 65 K CA -0.015 56.374 56.287 0.171 0.000 1.245 65 K CB 0.283 32.811 32.500 0.048 0.000 2.645 65 K HN 0.264 nan 8.250 nan 0.000 0.442 66 L N 2.606 123.833 121.223 0.007 0.000 2.294 66 L HA 0.465 4.805 4.340 -0.000 0.000 0.283 66 L C -0.953 175.855 176.870 -0.103 0.000 1.015 66 L CA -0.285 54.550 54.840 -0.008 0.000 0.831 66 L CB 0.134 42.147 42.059 -0.076 0.000 1.217 66 L HN 0.153 nan 8.230 nan 0.000 0.420 67 Y N 2.124 122.407 120.300 -0.028 0.000 2.376 67 Y HA 0.350 4.900 4.550 -0.000 0.000 0.340 67 Y C 0.486 176.362 175.900 -0.041 0.000 0.965 67 Y CA -0.800 57.284 58.100 -0.026 0.000 1.078 67 Y CB 2.404 40.849 38.460 -0.025 0.000 1.193 67 Y HN 0.407 nan 8.280 nan 0.000 0.452 68 K N 3.702 124.162 120.400 0.099 0.000 2.312 68 K HA 0.260 4.580 4.320 -0.000 0.000 0.287 68 K C -0.279 176.360 176.600 0.065 0.000 1.062 68 K CA -0.006 56.316 56.287 0.058 0.000 0.934 68 K CB 0.546 33.070 32.500 0.041 0.000 1.027 68 K HN 0.909 nan 8.250 nan 0.000 0.478 69 L N 3.324 124.571 121.223 0.040 0.000 2.470 69 L HA 0.201 4.541 4.340 -0.000 0.000 0.219 69 L C 0.494 177.380 176.870 0.028 0.000 1.071 69 L CA 0.176 55.029 54.840 0.022 0.000 0.850 69 L CB 0.258 42.312 42.059 -0.009 0.000 1.040 69 L HN 0.782 nan 8.230 nan 0.000 0.475 70 N N -1.817 116.905 118.700 0.037 0.000 2.591 70 N HA 0.026 4.766 4.740 -0.000 0.000 0.263 70 N C -0.755 174.787 175.510 0.053 0.000 1.308 70 N CA -0.470 52.604 53.050 0.040 0.000 0.837 70 N CB 1.637 40.143 38.487 0.032 0.000 1.548 70 N HN -0.210 nan 8.380 nan 0.000 0.493 71 D N 0.795 121.231 120.400 0.059 0.000 2.351 71 D HA -0.049 4.591 4.640 -0.000 0.000 0.216 71 D C 0.481 176.829 176.300 0.080 0.000 0.968 71 D CA 1.363 55.410 54.000 0.078 0.000 0.899 71 D CB 0.268 41.114 40.800 0.077 0.000 0.907 71 D HN 0.400 nan 8.370 nan 0.000 0.514 72 K N -0.739 119.702 120.400 0.068 0.000 2.402 72 K HA 0.302 4.622 4.320 -0.000 0.000 0.204 72 K C 0.080 176.736 176.600 0.092 0.000 1.056 72 K CA 0.056 56.390 56.287 0.078 0.000 1.069 72 K CB 1.797 34.345 32.500 0.081 0.000 0.888 72 K HN 0.072 nan 8.250 nan 0.000 0.546 73 I N 0.761 121.377 120.570 0.076 0.000 2.686 73 I HA 0.463 4.633 4.170 -0.000 0.000 0.295 73 I C -1.262 174.893 176.117 0.063 0.000 1.114 73 I CA -1.097 60.253 61.300 0.084 0.000 1.038 73 I CB 2.276 40.320 38.000 0.073 0.000 1.238 73 I HN -0.129 nan 8.210 nan 0.000 0.420 74 A N 4.716 127.575 122.820 0.065 0.000 2.539 74 A HA 0.908 5.228 4.320 -0.000 0.000 0.296 74 A C -1.158 176.424 177.584 -0.004 0.000 1.073 74 A CA -0.637 51.416 52.037 0.027 0.000 0.700 74 A CB 2.085 21.092 19.000 0.012 0.000 1.296 74 A HN 0.638 nan 8.150 nan 0.000 0.405 75 V N -1.538 118.343 119.914 -0.055 0.000 2.789 75 V HA 0.944 5.064 4.120 -0.000 0.000 0.311 75 V C -0.052 176.027 176.094 -0.025 0.000 1.073 75 V CA -0.425 61.786 62.300 -0.149 0.000 0.921 75 V CB 1.349 32.901 31.823 -0.452 0.000 1.009 75 V HN 1.952 nan 8.190 nan 0.000 0.426 76 A N 3.900 126.714 122.820 -0.011 0.000 2.258 76 A HA 0.809 5.129 4.320 -0.000 0.000 0.316 76 A C -0.190 177.482 177.584 0.147 0.000 1.279 76 A CA -0.597 51.469 52.037 0.048 0.000 0.876 76 A CB 0.909 19.890 19.000 -0.032 0.000 1.170 76 A HN 1.197 nan 8.150 nan 0.000 0.520 77 V N 0.967 120.994 119.914 0.188 0.000 3.133 77 V HA 0.636 4.756 4.120 -0.000 0.000 0.305 77 V C 0.785 176.843 176.094 -0.061 0.000 1.084 77 V CA 0.574 62.919 62.300 0.075 0.000 1.089 77 V CB 1.417 33.307 31.823 0.112 0.000 1.073 77 V HN 1.497 nan 8.190 nan 0.000 0.477 78 A N 1.672 124.384 122.820 -0.180 0.000 2.730 78 A HA 0.687 5.007 4.320 -0.000 0.000 0.280 78 A C -0.097 177.391 177.584 -0.160 0.000 1.307 78 A CA 0.260 52.221 52.037 -0.127 0.000 0.933 78 A CB 0.213 19.149 19.000 -0.108 0.000 1.431 78 A HN 1.485 nan 8.150 nan 0.000 0.601 79 G N 0.455 109.180 108.800 -0.126 0.000 2.704 79 G HA2 0.478 4.438 3.960 -0.000 0.000 0.118 79 G HA3 0.478 4.438 3.960 -0.000 0.000 0.118 79 G C -1.484 173.386 174.900 -0.050 0.000 1.197 79 G CA -0.583 44.453 45.100 -0.106 0.000 1.152 79 G HN 0.518 nan 8.290 nan 0.000 0.571 80 L N 2.331 123.530 121.223 -0.040 0.000 2.319 80 L HA 0.332 4.672 4.340 -0.000 0.000 0.280 80 L C 1.924 178.789 176.870 -0.007 0.000 1.099 80 L CA 0.225 55.066 54.840 0.000 0.000 0.828 80 L CB 0.575 42.652 42.059 0.029 0.000 1.150 80 L HN 0.671 nan 8.230 nan 0.000 0.442 81 T N 2.907 117.467 114.554 0.010 0.000 2.708 81 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 81 T C 1.879 176.586 174.700 0.012 0.000 1.037 81 T CA 1.810 63.919 62.100 0.015 0.000 1.146 81 T CB 0.194 69.084 68.868 0.036 0.000 0.865 81 T HN 0.764 nan 8.240 nan 0.000 0.435 82 A N 1.970 124.807 122.820 0.029 0.000 1.892 82 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 82 A C 2.067 179.679 177.584 0.047 0.000 1.188 82 A CA 2.056 54.116 52.037 0.039 0.000 0.631 82 A CB -0.832 18.198 19.000 0.049 0.000 0.822 82 A HN 0.394 nan 8.150 nan 0.000 0.447 83 D N -0.139 120.301 120.400 0.066 0.000 2.119 83 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 83 D C 2.335 178.630 176.300 -0.009 0.000 0.987 83 D CA 1.812 55.879 54.000 0.112 0.000 0.858 83 D CB -1.002 39.898 40.800 0.167 0.000 1.008 83 D HN 0.390 nan 8.370 nan 0.000 0.450 84 A N 0.990 123.779 122.820 -0.052 0.000 1.899 84 A HA -0.411 3.909 4.320 -0.000 0.000 0.230 84 A C 2.059 179.581 177.584 -0.103 0.000 1.593 84 A CA 3.102 55.105 52.037 -0.056 0.000 0.728 84 A CB -1.402 17.542 19.000 -0.092 0.000 0.848 84 A HN 0.423 nan 8.150 nan 0.000 0.490 85 E N -1.105 119.018 120.200 -0.127 0.000 2.169 85 E HA -0.225 4.125 4.350 -0.000 0.000 0.202 85 E C 1.930 178.477 176.600 -0.089 0.000 1.016 85 E CA 1.467 57.792 56.400 -0.125 0.000 0.817 85 E CB -0.241 29.428 29.700 -0.053 0.000 0.736 85 E HN 0.646 nan 8.360 nan 0.000 0.462 86 I N 0.190 120.718 120.570 -0.070 0.000 2.202 86 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 86 I C 2.196 178.229 176.117 -0.140 0.000 1.091 86 I CA 1.245 62.504 61.300 -0.068 0.000 1.368 86 I CB -0.839 37.155 38.000 -0.010 0.000 1.058 86 I HN 0.148 nan 8.210 nan 0.000 0.410 87 L N 0.268 121.349 121.223 -0.236 0.000 2.027 87 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 87 L C 2.497 179.261 176.870 -0.177 0.000 1.074 87 L CA 1.420 56.100 54.840 -0.266 0.000 0.745 87 L CB -0.784 41.096 42.059 -0.297 0.000 0.898 87 L HN 0.068 nan 8.230 nan 0.000 0.433 88 I N 0.119 120.588 120.570 -0.169 0.000 2.185 88 I HA -0.374 3.796 4.170 -0.000 0.000 0.246 88 I C 2.426 178.473 176.117 -0.116 0.000 1.088 88 I CA 1.693 62.878 61.300 -0.192 0.000 1.347 88 I CB -0.355 37.490 38.000 -0.259 0.000 1.041 88 I HN 0.430 nan 8.210 nan 0.000 0.415 89 N N 0.460 119.108 118.700 -0.087 0.000 2.039 89 N HA -0.205 4.535 4.740 -0.000 0.000 0.193 89 N C 1.903 177.396 175.510 -0.029 0.000 1.044 89 N CA 2.449 55.474 53.050 -0.041 0.000 0.847 89 N CB -0.318 38.155 38.487 -0.025 0.000 1.030 89 N HN 0.406 nan 8.380 nan 0.000 0.422 90 T N -2.684 111.845 114.554 -0.041 0.000 3.007 90 T HA 0.100 4.450 4.350 -0.000 0.000 0.270 90 T C 1.775 176.475 174.700 0.001 0.000 1.107 90 T CA 1.024 63.115 62.100 -0.016 0.000 1.118 90 T CB -0.486 68.364 68.868 -0.030 0.000 0.889 90 T HN 0.253 nan 8.240 nan 0.000 0.506 91 A N 1.581 124.379 122.820 -0.037 0.000 1.929 91 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 91 A C 2.592 180.186 177.584 0.016 0.000 1.176 91 A CA 0.847 52.870 52.037 -0.023 0.000 0.628 91 A CB -0.493 18.451 19.000 -0.094 0.000 0.816 91 A HN 0.506 nan 8.150 nan 0.000 0.444 92 R N -0.313 120.187 120.500 -0.002 0.000 2.066 92 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 92 R C 1.983 178.299 176.300 0.027 0.000 1.131 92 R CA 1.567 57.673 56.100 0.011 0.000 0.955 92 R CB -0.504 29.801 30.300 0.008 0.000 0.851 92 R HN 0.581 nan 8.270 nan 0.000 0.432 93 I N -0.494 120.097 120.570 0.035 0.000 2.052 93 I HA -0.372 3.798 4.170 -0.000 0.000 0.235 93 I C 2.487 178.637 176.117 0.055 0.000 1.046 93 I CA 1.951 63.276 61.300 0.042 0.000 1.308 93 I CB -0.748 37.280 38.000 0.047 0.000 1.031 93 I HN 0.263 nan 8.210 nan 0.000 0.395 94 H N 1.295 120.371 119.070 0.009 0.000 2.325 94 H HA -0.250 4.306 4.556 -0.000 0.000 0.293 94 H C 2.087 177.450 175.328 0.058 0.000 1.106 94 H CA 2.104 58.168 56.048 0.027 0.000 1.247 94 H CB -0.225 29.544 29.762 0.011 0.000 1.359 94 H HN 0.373 nan 8.280 nan 0.000 0.488 95 A N 0.180 122.960 122.820 -0.066 0.000 1.978 95 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 95 A C 2.306 179.869 177.584 -0.036 0.000 1.170 95 A CA 1.793 53.783 52.037 -0.079 0.000 0.636 95 A CB -0.366 18.628 19.000 -0.009 0.000 0.810 95 A HN 0.534 nan 8.150 nan 0.000 0.448 96 Q N -0.374 119.411 119.800 -0.025 0.000 2.187 96 Q HA -0.058 4.282 4.340 -0.000 0.000 0.199 96 Q C 1.635 177.622 176.000 -0.023 0.000 0.957 96 Q CA 1.396 57.197 55.803 -0.003 0.000 0.857 96 Q CB -0.430 28.309 28.738 0.003 0.000 0.929 96 Q HN 0.862 nan 8.270 nan 0.000 0.453 97 N N -0.482 118.178 118.700 -0.067 0.000 2.188 97 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 97 N C 1.537 176.975 175.510 -0.120 0.000 1.018 97 N CA 0.794 53.788 53.050 -0.093 0.000 0.858 97 N CB -0.175 38.258 38.487 -0.090 0.000 0.989 97 N HN 0.179 nan 8.380 nan 0.000 0.426 98 Y N 1.466 121.634 120.300 -0.219 0.000 2.145 98 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 98 Y C 2.168 178.060 175.900 -0.014 0.000 1.145 98 Y CA 1.151 59.195 58.100 -0.094 0.000 1.148 98 Y CB -0.452 37.952 38.460 -0.095 0.000 0.981 98 Y HN 0.036 nan 8.280 nan 0.000 0.507 99 L N 1.499 122.830 121.223 0.179 0.000 1.989 99 L HA -0.215 4.124 4.340 -0.000 0.000 0.211 99 L C 2.458 179.322 176.870 -0.009 0.000 1.071 99 L CA 2.482 57.394 54.840 0.119 0.000 0.749 99 L CB -1.185 40.930 42.059 0.093 0.000 0.890 99 L HN 0.310 nan 8.230 nan 0.000 0.431 100 K N -1.670 118.702 120.400 -0.048 0.000 2.211 100 K HA -0.174 4.146 4.320 -0.000 0.000 0.204 100 K C 1.586 178.095 176.600 -0.151 0.000 1.047 100 K CA 1.882 58.120 56.287 -0.080 0.000 0.935 100 K CB -0.118 32.340 32.500 -0.071 0.000 0.728 100 K HN 0.484 nan 8.250 nan 0.000 0.452 101 T N -0.411 113.981 114.554 -0.270 0.000 2.866 101 T HA -0.007 4.343 4.350 -0.000 0.000 0.250 101 T C 0.977 175.389 174.700 -0.480 0.000 1.033 101 T CA 0.853 62.676 62.100 -0.461 0.000 1.145 101 T CB -0.186 68.218 68.868 -0.774 0.000 0.866 101 T HN 0.227 nan 8.240 nan 0.000 0.434 102 Y N 1.372 121.485 120.300 -0.312 0.000 2.466 102 Y HA 0.373 4.923 4.550 -0.000 0.000 0.272 102 Y C 1.406 177.223 175.900 -0.138 0.000 1.169 102 Y CA -0.903 57.032 58.100 -0.275 0.000 1.285 102 Y CB -0.334 37.827 38.460 -0.499 0.000 1.078 102 Y HN 0.200 nan 8.280 nan 0.000 0.523 103 N N 1.267 119.975 118.700 0.014 0.000 2.714 103 N HA -0.234 4.506 4.740 -0.000 0.000 0.250 103 N C -0.720 174.838 175.510 0.079 0.000 1.117 103 N CA 1.083 54.153 53.050 0.032 0.000 0.719 103 N CB -0.702 37.795 38.487 0.016 0.000 1.081 103 N HN 0.549 nan 8.380 nan 0.000 0.557 104 E N -0.431 119.857 120.200 0.147 0.000 2.433 104 E HA 0.285 4.635 4.350 -0.000 0.000 0.273 104 E C -1.225 175.539 176.600 0.273 0.000 0.950 104 E CA -0.847 55.664 56.400 0.185 0.000 0.796 104 E CB 0.972 30.783 29.700 0.186 0.000 1.330 104 E HN 0.067 nan 8.360 nan 0.000 0.455 105 D N 1.589 122.089 120.400 0.167 0.000 2.389 105 D HA 0.119 4.759 4.640 -0.000 0.000 0.247 105 D C -0.237 176.052 176.300 -0.019 0.000 1.128 105 D CA 0.101 54.159 54.000 0.097 0.000 0.884 105 D CB 0.880 41.711 40.800 0.051 0.000 1.194 105 D HN 0.324 nan 8.370 nan 0.000 0.441 106 I N 3.324 123.793 120.570 -0.169 0.000 2.533 106 I HA 0.116 4.286 4.170 -0.000 0.000 0.284 106 I C -2.294 173.584 176.117 -0.399 0.000 1.109 106 I CA -1.414 59.501 61.300 -0.642 0.000 1.412 106 I CB 0.798 38.472 38.000 -0.543 0.000 1.396 106 I HN 0.024 nan 8.210 nan 0.000 0.543 107 P HA 0.022 nan 4.420 nan 0.000 0.271 107 P C 0.848 178.034 177.300 -0.190 0.000 1.220 107 P CA -0.320 62.633 63.100 -0.244 0.000 0.768 107 P CB 1.036 32.593 31.700 -0.237 0.000 0.848 108 V N 3.323 123.185 119.914 -0.087 0.000 2.231 108 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 108 V C 2.220 178.183 176.094 -0.218 0.000 1.054 108 V CA 2.050 64.316 62.300 -0.056 0.000 1.015 108 V CB -1.000 30.897 31.823 0.124 0.000 0.638 108 V HN 0.719 nan 8.190 nan 0.000 0.444 109 E N -0.044 120.031 120.200 -0.209 0.000 2.086 109 E HA -0.288 4.062 4.350 -0.000 0.000 0.205 109 E C 2.187 178.484 176.600 -0.505 0.000 1.027 109 E CA 2.451 58.556 56.400 -0.491 0.000 0.830 109 E CB -0.241 29.342 29.700 -0.195 0.000 0.751 109 E HN 0.620 nan 8.360 nan 0.000 0.456 110 I N 0.493 120.883 120.570 -0.299 0.000 2.127 110 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 110 I C 2.667 178.633 176.117 -0.253 0.000 1.075 110 I CA 0.806 61.963 61.300 -0.237 0.000 1.334 110 I CB -0.333 37.565 38.000 -0.170 0.000 1.040 110 I HN 0.235 nan 8.210 nan 0.000 0.405 111 L N 0.543 121.626 121.223 -0.233 0.000 1.990 111 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 111 L C 2.461 179.137 176.870 -0.323 0.000 1.072 111 L CA 1.846 56.578 54.840 -0.179 0.000 0.755 111 L CB -0.685 41.297 42.059 -0.129 0.000 0.889 111 L HN 0.020 nan 8.230 nan 0.000 0.432 112 V N 0.457 120.041 119.914 -0.550 0.000 2.252 112 V HA -0.383 3.737 4.120 -0.000 0.000 0.249 112 V C 2.786 178.477 176.094 -0.672 0.000 1.056 112 V CA 2.359 64.145 62.300 -0.856 0.000 1.022 112 V CB -0.896 30.215 31.823 -1.187 0.000 0.641 112 V HN 0.617 nan 8.190 nan 0.000 0.445 113 R N 0.822 120.863 120.500 -0.766 0.000 2.115 113 R HA -0.315 4.025 4.340 -0.000 0.000 0.239 113 R C 2.530 178.688 176.300 -0.237 0.000 1.133 113 R CA 2.761 58.540 56.100 -0.535 0.000 0.935 113 R CB -0.519 29.528 30.300 -0.421 0.000 0.853 113 R HN 0.625 nan 8.270 nan 0.000 0.433 114 R N 0.414 120.777 120.500 -0.227 0.000 2.103 114 R HA -0.132 4.208 4.340 -0.000 0.000 0.242 114 R C 2.313 178.518 176.300 -0.159 0.000 1.142 114 R CA 1.852 57.831 56.100 -0.202 0.000 0.960 114 R CB -0.703 29.390 30.300 -0.345 0.000 0.858 114 R HN 0.315 nan 8.270 nan 0.000 0.439 115 L N 0.954 122.082 121.223 -0.158 0.000 2.027 115 L HA -0.074 4.266 4.340 -0.000 0.000 0.206 115 L C 2.124 178.984 176.870 -0.016 0.000 1.074 115 L CA 2.113 56.899 54.840 -0.090 0.000 0.745 115 L CB -0.879 41.143 42.059 -0.060 0.000 0.898 115 L HN 0.397 nan 8.230 nan 0.000 0.433 116 S N -0.190 115.509 115.700 -0.002 0.000 2.419 116 S HA -0.176 4.294 4.470 -0.000 0.000 0.235 116 S C 1.368 176.021 174.600 0.089 0.000 1.019 116 S CA 1.243 59.499 58.200 0.094 0.000 0.982 116 S CB -0.243 63.064 63.200 0.179 0.000 0.789 116 S HN 0.440 nan 8.310 nan 0.000 0.490 117 D N 1.094 121.520 120.400 0.043 0.000 2.277 117 D HA 0.121 4.761 4.640 -0.000 0.000 0.208 117 D C 1.667 178.011 176.300 0.073 0.000 0.962 117 D CA 0.483 54.514 54.000 0.052 0.000 0.865 117 D CB -0.101 40.709 40.800 0.016 0.000 0.939 117 D HN 0.402 nan 8.370 nan 0.000 0.510 118 I N 0.145 120.748 120.570 0.054 0.000 2.400 118 I HA -0.103 4.067 4.170 -0.000 0.000 0.248 118 I C 2.158 178.384 176.117 0.181 0.000 1.109 118 I CA 0.488 61.844 61.300 0.094 0.000 1.425 118 I CB -0.149 37.847 38.000 -0.007 0.000 1.094 118 I HN -0.128 nan 8.210 nan 0.000 0.425 119 K N 0.681 121.171 120.400 0.149 0.000 2.063 119 K HA -0.244 4.075 4.320 -0.000 0.000 0.208 119 K C 2.257 178.998 176.600 0.235 0.000 1.048 119 K CA 1.386 57.825 56.287 0.253 0.000 0.928 119 K CB -0.176 32.442 32.500 0.195 0.000 0.713 119 K HN 0.247 nan 8.250 nan 0.000 0.442 120 Q N 0.612 120.519 119.800 0.178 0.000 2.119 120 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 120 Q C 1.982 178.101 176.000 0.198 0.000 0.972 120 Q CA 1.904 57.797 55.803 0.150 0.000 0.847 120 Q CB -0.397 28.407 28.738 0.111 0.000 0.903 120 Q HN 0.367 nan 8.270 nan 0.000 0.433 121 G N 0.002 108.950 108.800 0.246 0.000 2.491 121 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 121 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 121 G C 0.935 176.037 174.900 0.336 0.000 1.180 121 G CA 1.004 46.272 45.100 0.281 0.000 0.774 121 G HN 0.416 nan 8.290 nan 0.000 0.562 122 Y N 0.838 121.182 120.300 0.074 0.000 2.680 122 Y HA 0.072 4.622 4.550 -0.000 0.000 0.303 122 Y C 2.849 178.750 175.900 0.003 0.000 1.166 122 Y CA 0.804 58.900 58.100 -0.007 0.000 1.344 122 Y CB -0.497 37.859 38.460 -0.173 0.000 1.002 122 Y HN 0.117 nan 8.280 nan 0.000 0.537 123 T N -1.106 113.555 114.554 0.179 0.000 3.107 123 T HA -0.030 4.320 4.350 -0.000 0.000 0.249 123 T C 1.570 176.263 174.700 -0.012 0.000 1.096 123 T CA 0.635 62.771 62.100 0.059 0.000 1.012 123 T CB 0.085 68.984 68.868 0.052 0.000 0.977 123 T HN 0.432 nan 8.240 nan 0.000 0.527 124 Q N -0.291 119.535 119.800 0.042 0.000 2.113 124 Q HA 0.122 4.462 4.340 -0.000 0.000 0.225 124 Q C -0.815 174.968 176.000 -0.361 0.000 0.786 124 Q CA -0.137 55.566 55.803 -0.167 0.000 0.989 124 Q CB 0.616 29.225 28.738 -0.214 0.000 1.174 124 Q HN 0.474 nan 8.270 nan 0.000 0.470 125 H N -1.303 117.697 119.070 -0.117 0.000 2.569 125 H HA 0.584 5.140 4.556 -0.000 0.000 0.357 125 H C -0.006 175.239 175.328 -0.139 0.000 1.153 125 H CA -0.170 55.802 56.048 -0.127 0.000 1.193 125 H CB 1.797 31.471 29.762 -0.146 0.000 1.602 125 H HN 0.205 nan 8.280 nan 0.000 0.523 126 G N -0.428 108.367 108.800 -0.008 0.000 2.467 126 G HA2 0.415 4.375 3.960 -0.000 0.000 0.257 126 G HA3 0.415 4.375 3.960 -0.000 0.000 0.257 126 G C 0.789 175.658 174.900 -0.051 0.000 1.227 126 G CA -0.053 45.022 45.100 -0.041 0.000 0.835 126 G HN 1.048 nan 8.290 nan 0.000 0.556 127 G N -0.670 108.092 108.800 -0.063 0.000 2.176 127 G HA2 0.102 4.062 3.960 -0.000 0.000 0.232 127 G HA3 0.102 4.062 3.960 -0.000 0.000 0.232 127 G C -0.018 174.818 174.900 -0.108 0.000 0.986 127 G CA 0.615 45.671 45.100 -0.072 0.000 0.643 127 G HN 1.892 nan 8.290 nan 0.000 0.522 128 L N -2.143 118.998 121.223 -0.137 0.000 2.506 128 L HA 0.934 5.274 4.340 -0.000 0.000 0.257 128 L C -0.419 176.370 176.870 -0.135 0.000 0.964 128 L CA -1.817 52.910 54.840 -0.188 0.000 0.836 128 L CB 0.978 42.776 42.059 -0.434 0.000 1.384 128 L HN 0.422 nan 8.230 nan 0.000 0.410 129 R N 0.644 121.090 120.500 -0.091 0.000 2.604 129 R HA 0.854 5.194 4.340 -0.000 0.000 0.287 129 R C -2.615 173.639 176.300 -0.077 0.000 0.970 129 R CA -1.627 54.435 56.100 -0.063 0.000 0.946 129 R CB 1.350 31.623 30.300 -0.045 0.000 1.127 129 R HN 0.573 nan 8.270 nan 0.000 0.473 130 P HA -0.032 nan 4.420 nan 0.000 0.269 130 P C -0.904 176.302 177.300 -0.156 0.000 1.217 130 P CA -0.050 63.010 63.100 -0.065 0.000 0.783 130 P CB 0.382 32.090 31.700 0.013 0.000 0.898 131 F N -0.110 119.843 119.950 0.006 0.000 2.429 131 F HA 0.348 4.875 4.527 -0.000 0.000 0.348 131 F C 1.800 177.575 175.800 -0.042 0.000 1.109 131 F CA 0.384 58.357 58.000 -0.045 0.000 1.232 131 F CB 0.259 39.194 39.000 -0.108 0.000 1.157 131 F HN 0.346 nan 8.300 nan 0.000 0.564 132 G N 2.506 111.380 108.800 0.123 0.000 4.084 132 G HA2 0.463 4.423 3.960 -0.000 0.000 0.293 132 G HA3 0.463 4.423 3.960 -0.000 0.000 0.293 132 G C -0.642 174.234 174.900 -0.039 0.000 1.303 132 G CA -0.103 45.018 45.100 0.036 0.000 1.289 132 G HN 0.398 nan 8.290 nan 0.000 0.609 133 V N -0.330 119.526 119.914 -0.096 0.000 3.019 133 V HA 0.778 4.898 4.120 -0.000 0.000 0.317 133 V C -0.021 175.864 176.094 -0.348 0.000 1.094 133 V CA -0.629 61.486 62.300 -0.308 0.000 1.000 133 V CB 2.176 33.677 31.823 -0.537 0.000 1.060 133 V HN 0.197 nan 8.190 nan 0.000 0.443 134 S N 1.053 116.452 115.700 -0.500 0.000 2.548 134 S HA 0.796 5.266 4.470 -0.000 0.000 0.276 134 S C -1.579 172.746 174.600 -0.459 0.000 1.129 134 S CA -0.301 57.704 58.200 -0.324 0.000 0.931 134 S CB 1.125 64.244 63.200 -0.135 0.000 1.068 134 S HN 0.413 nan 8.310 nan 0.000 0.480 135 F N 2.078 121.987 119.950 -0.068 0.000 2.551 135 F HA 0.591 5.118 4.527 -0.000 0.000 0.316 135 F C -0.065 175.580 175.800 -0.258 0.000 1.089 135 F CA -0.865 56.962 58.000 -0.289 0.000 0.915 135 F CB 1.203 39.780 39.000 -0.705 0.000 1.186 135 F HN 0.343 nan 8.300 nan 0.000 0.456 136 I N 4.032 124.582 120.570 -0.034 0.000 2.328 136 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 136 I C -1.128 174.934 176.117 -0.091 0.000 1.012 136 I CA -0.681 60.631 61.300 0.019 0.000 1.195 136 I CB 0.613 38.611 38.000 -0.002 0.000 1.350 136 I HN 0.459 nan 8.210 nan 0.000 0.464 137 Y N 5.046 125.444 120.300 0.163 0.000 2.320 137 Y HA 0.637 5.187 4.550 -0.000 0.000 0.334 137 Y C 0.443 176.413 175.900 0.116 0.000 1.055 137 Y CA -0.768 57.403 58.100 0.118 0.000 1.143 137 Y CB 1.509 40.059 38.460 0.151 0.000 1.193 137 Y HN 0.552 nan 8.280 nan 0.000 0.477 138 A N 2.202 125.149 122.820 0.212 0.000 2.375 138 A HA 0.887 5.207 4.320 -0.000 0.000 0.295 138 A C -0.195 177.490 177.584 0.169 0.000 1.066 138 A CA 0.038 52.171 52.037 0.159 0.000 0.722 138 A CB 0.929 19.976 19.000 0.078 0.000 1.206 138 A HN 0.980 nan 8.150 nan 0.000 0.435 139 G N -0.074 108.849 108.800 0.204 0.000 2.488 139 G HA2 0.568 4.528 3.960 -0.000 0.000 0.301 139 G HA3 0.568 4.528 3.960 -0.000 0.000 0.301 139 G C -2.160 172.897 174.900 0.262 0.000 1.339 139 G CA -0.396 44.830 45.100 0.209 0.000 0.803 139 G HN 1.506 nan 8.290 nan 0.000 0.482 140 Y N 0.750 121.072 120.300 0.036 0.000 2.534 140 Y HA 0.613 5.163 4.550 -0.000 0.000 0.345 140 Y C -1.721 174.140 175.900 -0.066 0.000 1.031 140 Y CA -1.234 56.827 58.100 -0.065 0.000 1.022 140 Y CB 2.277 40.575 38.460 -0.271 0.000 1.292 140 Y HN 0.902 nan 8.280 nan 0.000 0.459 141 D N 1.555 121.846 120.400 -0.181 0.000 2.859 141 D HA 0.231 4.871 4.640 -0.000 0.000 0.223 141 D C -0.543 175.434 176.300 -0.540 0.000 1.218 141 D CA -0.715 53.209 54.000 -0.128 0.000 0.850 141 D CB 1.454 42.185 40.800 -0.114 0.000 1.656 141 D HN 0.417 nan 8.370 nan 0.000 0.484 142 D N 0.541 120.815 120.400 -0.210 0.000 2.378 142 D HA -0.149 4.491 4.640 -0.000 0.000 0.222 142 D C 1.226 177.356 176.300 -0.282 0.000 0.980 142 D CA 0.455 54.326 54.000 -0.214 0.000 0.907 142 D CB 0.039 40.843 40.800 0.005 0.000 0.899 142 D HN 0.282 nan 8.370 nan 0.000 0.527 143 R N -0.336 119.953 120.500 -0.352 0.000 2.055 143 R HA -0.067 4.273 4.340 -0.000 0.000 0.228 143 R C 0.764 176.691 176.300 -0.621 0.000 1.143 143 R CA 1.036 56.813 56.100 -0.537 0.000 0.945 143 R CB -0.386 29.506 30.300 -0.680 0.000 0.841 143 R HN 0.336 nan 8.270 nan 0.000 0.429 144 Y N -0.367 119.824 120.300 -0.183 0.000 2.706 144 Y HA 0.319 4.869 4.550 -0.000 0.000 0.255 144 Y C 1.161 176.918 175.900 -0.239 0.000 1.163 144 Y CA -0.017 57.994 58.100 -0.149 0.000 1.174 144 Y CB 0.445 38.865 38.460 -0.067 0.000 1.200 144 Y HN 0.389 nan 8.280 nan 0.000 0.544 145 G N 0.286 108.841 108.800 -0.408 0.000 2.574 145 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.286 145 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.286 145 G C -0.389 174.143 174.900 -0.613 0.000 1.212 145 G CA -0.192 44.453 45.100 -0.758 0.000 0.979 145 G HN 0.198 nan 8.290 nan 0.000 0.557 146 Y N 1.832 122.084 120.300 -0.080 0.000 2.397 146 Y HA 0.534 5.084 4.550 -0.000 0.000 0.335 146 Y C 1.181 177.090 175.900 0.015 0.000 1.213 146 Y CA 0.799 58.960 58.100 0.101 0.000 1.391 146 Y CB 0.963 39.519 38.460 0.159 0.000 1.293 146 Y HN 0.606 nan 8.280 nan 0.000 0.557 147 Q N 2.084 121.999 119.800 0.191 0.000 2.320 147 Q HA 0.480 4.820 4.340 -0.000 0.000 0.272 147 Q C -2.005 173.958 176.000 -0.061 0.000 1.023 147 Q CA -0.982 54.808 55.803 -0.021 0.000 0.855 147 Q CB 2.710 31.445 28.738 -0.005 0.000 1.367 147 Q HN 0.513 nan 8.270 nan 0.000 0.406 148 L N 2.730 123.815 121.223 -0.231 0.000 2.325 148 L HA 0.573 4.913 4.340 -0.000 0.000 0.281 148 L C -1.969 174.766 176.870 -0.225 0.000 1.004 148 L CA -0.125 54.663 54.840 -0.086 0.000 0.823 148 L CB 0.763 42.826 42.059 0.007 0.000 1.236 148 L HN 0.607 nan 8.230 nan 0.000 0.415 149 Y N 2.393 122.852 120.300 0.264 0.000 2.570 149 Y HA 0.741 5.291 4.550 -0.000 0.000 0.345 149 Y C 0.271 176.485 175.900 0.522 0.000 1.014 149 Y CA -0.664 57.610 58.100 0.290 0.000 1.063 149 Y CB 2.675 41.183 38.460 0.081 0.000 1.272 149 Y HN 0.529 nan 8.280 nan 0.000 0.477 150 T N 1.262 116.249 114.554 0.721 0.000 2.883 150 T HA 0.681 5.031 4.350 -0.000 0.000 0.301 150 T C -1.595 173.464 174.700 0.597 0.000 1.158 150 T CA -0.702 61.815 62.100 0.695 0.000 1.007 150 T CB 1.107 70.379 68.868 0.673 0.000 1.186 150 T HN 0.699 nan 8.240 nan 0.000 0.499 151 S N 2.419 118.457 115.700 0.564 0.000 2.535 151 S HA 0.671 5.141 4.470 -0.000 0.000 0.272 151 S C -0.995 173.774 174.600 0.282 0.000 1.149 151 S CA -1.078 57.378 58.200 0.426 0.000 0.888 151 S CB 1.303 64.800 63.200 0.496 0.000 1.110 151 S HN 0.834 nan 8.310 nan 0.000 0.463 152 N N 0.922 119.738 118.700 0.193 0.000 2.604 152 N HA 0.638 5.378 4.740 -0.000 0.000 0.297 152 N C -2.638 172.932 175.510 0.099 0.000 1.266 152 N CA -2.344 50.772 53.050 0.109 0.000 0.961 152 N CB -0.773 37.768 38.487 0.090 0.000 1.166 152 N HN 0.299 nan 8.380 nan 0.000 0.601 153 P HA 0.010 nan 4.420 nan 0.000 0.233 153 P C 0.804 178.156 177.300 0.086 0.000 1.167 153 P CA 0.862 64.013 63.100 0.084 0.000 0.770 153 P CB 0.011 31.748 31.700 0.062 0.000 0.837 154 S N -0.999 114.741 115.700 0.066 0.000 2.555 154 S HA 0.106 4.576 4.470 -0.000 0.000 0.230 154 S C 1.688 176.325 174.600 0.061 0.000 0.978 154 S CA 0.695 58.922 58.200 0.046 0.000 0.934 154 S CB -1.552 61.664 63.200 0.027 0.000 0.766 154 S HN 0.268 nan 8.310 nan 0.000 0.533 155 G N 0.572 109.428 108.800 0.094 0.000 2.137 155 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.237 155 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.237 155 G C -0.349 174.607 174.900 0.094 0.000 1.002 155 G CA -0.015 45.151 45.100 0.109 0.000 0.702 155 G HN 0.616 nan 8.290 nan 0.000 0.515 156 N N -0.158 118.587 118.700 0.075 0.000 2.430 156 N HA 0.666 5.406 4.740 -0.000 0.000 0.292 156 N C -0.089 175.470 175.510 0.082 0.000 1.051 156 N CA -0.524 52.527 53.050 0.002 0.000 0.917 156 N CB 0.816 39.286 38.487 -0.030 0.000 1.164 156 N HN 0.518 nan 8.380 nan 0.000 0.484 157 Y N -1.244 119.057 120.300 0.002 0.000 2.567 157 Y HA 0.877 5.427 4.550 -0.000 0.000 0.333 157 Y C -0.578 175.318 175.900 -0.006 0.000 1.106 157 Y CA -0.884 57.223 58.100 0.011 0.000 1.157 157 Y CB 1.248 39.642 38.460 -0.109 0.000 1.277 157 Y HN 0.272 nan 8.280 nan 0.000 0.490 158 T N 0.513 115.218 114.554 0.252 0.000 2.982 158 T HA 0.535 4.885 4.350 -0.000 0.000 0.321 158 T C -0.439 174.271 174.700 0.016 0.000 1.229 158 T CA -0.527 61.551 62.100 -0.037 0.000 1.044 158 T CB 1.460 70.086 68.868 -0.403 0.000 1.184 158 T HN 1.133 nan 8.240 nan 0.000 0.477 159 G N 0.736 109.450 108.800 -0.144 0.000 2.339 159 G HA2 0.558 4.518 3.960 -0.000 0.000 0.287 159 G HA3 0.558 4.518 3.960 -0.000 0.000 0.287 159 G C -1.307 173.345 174.900 -0.413 0.000 1.163 159 G CA -0.559 44.413 45.100 -0.212 0.000 0.872 159 G HN 0.640 nan 8.290 nan 0.000 0.464 160 W N 1.215 122.463 121.300 -0.087 0.000 2.882 160 W HA 0.470 5.130 4.660 -0.000 0.000 0.345 160 W C 1.120 177.578 176.519 -0.103 0.000 1.125 160 W CA -1.026 56.279 57.345 -0.066 0.000 1.167 160 W CB 2.512 31.944 29.460 -0.046 0.000 1.431 160 W HN 0.415 nan 8.180 nan 0.000 0.543 161 K N 1.304 121.866 120.400 0.270 0.000 2.166 161 K HA 0.347 4.667 4.320 -0.000 0.000 0.201 161 K C 0.065 176.572 176.600 -0.154 0.000 1.052 161 K CA 0.703 57.022 56.287 0.054 0.000 0.969 161 K CB 0.388 32.939 32.500 0.085 0.000 0.761 161 K HN 0.354 nan 8.250 nan 0.000 0.459 162 A N 1.093 123.811 122.820 -0.171 0.000 2.518 162 A HA 0.482 4.802 4.320 -0.000 0.000 0.295 162 A C -1.708 175.674 177.584 -0.336 0.000 1.052 162 A CA -0.742 51.116 52.037 -0.298 0.000 0.824 162 A CB 0.790 19.479 19.000 -0.519 0.000 1.325 162 A HN 0.083 nan 8.150 nan 0.000 0.394 163 I N 1.420 121.778 120.570 -0.354 0.000 3.174 163 I HA 0.879 5.049 4.170 -0.000 0.000 0.313 163 I C -0.038 175.866 176.117 -0.355 0.000 1.155 163 I CA -0.040 60.934 61.300 -0.544 0.000 0.977 163 I CB 2.456 39.843 38.000 -1.021 0.000 1.248 163 I HN 1.121 nan 8.210 nan 0.000 0.453 164 S N 3.872 119.362 115.700 -0.351 0.000 2.595 164 S HA 0.966 5.436 4.470 -0.000 0.000 0.281 164 S C -0.997 173.488 174.600 -0.191 0.000 1.117 164 S CA -0.206 57.860 58.200 -0.224 0.000 0.873 164 S CB 1.517 64.606 63.200 -0.185 0.000 1.108 164 S HN 1.417 nan 8.310 nan 0.000 0.477 165 V N -2.031 117.805 119.914 -0.129 0.000 3.216 165 V HA 0.998 5.118 4.120 -0.000 0.000 0.302 165 V C 0.579 176.627 176.094 -0.076 0.000 1.286 165 V CA 0.066 62.309 62.300 -0.095 0.000 1.048 165 V CB 0.670 32.449 31.823 -0.073 0.000 1.081 165 V HN 2.399 nan 8.190 nan 0.000 0.442 166 G N 0.897 109.659 108.800 -0.064 0.000 2.826 166 G HA2 0.348 4.308 3.960 -0.000 0.000 0.233 166 G HA3 0.348 4.308 3.960 -0.000 0.000 0.233 166 G C 0.337 175.217 174.900 -0.034 0.000 1.296 166 G CA 0.030 45.101 45.100 -0.049 0.000 1.001 166 G HN 2.476 nan 8.290 nan 0.000 0.576 167 A N -0.060 122.747 122.820 -0.021 0.000 2.304 167 A HA 0.630 4.950 4.320 -0.000 0.000 0.301 167 A C 0.978 178.550 177.584 -0.019 0.000 1.132 167 A CA 0.994 53.027 52.037 -0.007 0.000 0.819 167 A CB 0.189 19.193 19.000 0.006 0.000 1.094 167 A HN 1.857 nan 8.150 nan 0.000 0.492 168 N N -0.001 118.692 118.700 -0.013 0.000 2.650 168 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 168 N C 0.821 176.311 175.510 -0.033 0.000 1.155 168 N CA 1.859 54.898 53.050 -0.018 0.000 0.747 168 N CB -1.844 36.634 38.487 -0.015 0.000 1.132 168 N HN 0.933 nan 8.380 nan 0.000 0.564 169 T N -5.283 109.244 114.554 -0.045 0.000 3.320 169 T HA 0.126 4.476 4.350 -0.000 0.000 0.258 169 T C 1.440 176.098 174.700 -0.071 0.000 1.176 169 T CA 0.880 62.938 62.100 -0.070 0.000 1.037 169 T CB 0.089 68.904 68.868 -0.088 0.000 0.958 169 T HN 0.195 nan 8.240 nan 0.000 0.545 170 S N 0.532 116.204 115.700 -0.047 0.000 2.506 170 S HA 0.433 4.903 4.470 -0.000 0.000 0.230 170 S C 2.453 177.032 174.600 -0.035 0.000 1.066 170 S CA 0.242 58.419 58.200 -0.038 0.000 0.940 170 S CB -0.297 62.891 63.200 -0.020 0.000 0.818 170 S HN 0.679 nan 8.310 nan 0.000 0.518 171 A N 2.255 125.058 122.820 -0.029 0.000 1.825 171 A HA 0.192 4.512 4.320 -0.000 0.000 0.214 171 A C 2.352 179.916 177.584 -0.033 0.000 1.206 171 A CA 1.725 53.748 52.037 -0.023 0.000 0.609 171 A CB -1.511 17.479 19.000 -0.017 0.000 0.851 171 A HN 0.502 nan 8.150 nan 0.000 0.445 172 A N -1.262 121.534 122.820 -0.040 0.000 1.971 172 A HA -0.324 3.996 4.320 -0.000 0.000 0.222 172 A C 2.136 179.678 177.584 -0.070 0.000 1.182 172 A CA 2.636 54.643 52.037 -0.051 0.000 0.649 172 A CB -0.674 18.290 19.000 -0.059 0.000 0.818 172 A HN 0.593 nan 8.150 nan 0.000 0.458 173 Q N -0.054 119.695 119.800 -0.084 0.000 2.002 173 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 173 Q C 2.314 178.266 176.000 -0.079 0.000 0.988 173 Q CA 3.251 58.989 55.803 -0.109 0.000 0.843 173 Q CB -1.080 27.589 28.738 -0.115 0.000 0.908 173 Q HN 0.776 nan 8.270 nan 0.000 0.420 174 T N -1.323 113.202 114.554 -0.049 0.000 2.803 174 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 174 T C 1.919 176.609 174.700 -0.017 0.000 1.052 174 T CA 1.333 63.417 62.100 -0.026 0.000 1.136 174 T CB -0.529 68.330 68.868 -0.015 0.000 0.864 174 T HN 0.321 nan 8.240 nan 0.000 0.467 175 L N -0.098 121.112 121.223 -0.021 0.000 2.079 175 L HA 0.022 4.362 4.340 -0.000 0.000 0.210 175 L C 2.620 179.487 176.870 -0.006 0.000 1.081 175 L CA 1.232 56.066 54.840 -0.010 0.000 0.752 175 L CB -0.294 41.756 42.059 -0.014 0.000 0.896 175 L HN 0.343 nan 8.230 nan 0.000 0.433 176 L N -1.234 119.972 121.223 -0.027 0.000 2.005 176 L HA -0.234 4.106 4.340 -0.000 0.000 0.207 176 L C 2.572 179.448 176.870 0.010 0.000 1.072 176 L CA 1.208 56.028 54.840 -0.032 0.000 0.744 176 L CB -0.611 41.387 42.059 -0.103 0.000 0.895 176 L HN 0.280 nan 8.230 nan 0.000 0.433 177 Q N -0.702 119.098 119.800 0.002 0.000 2.217 177 Q HA -0.243 4.097 4.340 -0.000 0.000 0.209 177 Q C 2.145 178.181 176.000 0.061 0.000 0.988 177 Q CA 1.325 57.150 55.803 0.037 0.000 0.878 177 Q CB -0.150 28.601 28.738 0.022 0.000 0.909 177 Q HN 0.454 nan 8.270 nan 0.000 0.424 178 M N 0.746 120.373 119.600 0.045 0.000 2.226 178 M HA -0.068 4.412 4.480 -0.000 0.000 0.261 178 M C 0.206 176.546 176.300 0.066 0.000 1.095 178 M CA 1.326 56.654 55.300 0.045 0.000 1.100 178 M CB -1.138 31.480 32.600 0.030 0.000 1.240 178 M HN 0.011 nan 8.290 nan 0.000 0.444 179 D N -0.092 120.350 120.400 0.069 0.000 2.374 179 D HA 0.242 4.882 4.640 -0.000 0.000 0.240 179 D C -1.090 175.315 176.300 0.175 0.000 1.229 179 D CA 0.340 54.391 54.000 0.085 0.000 0.895 179 D CB -0.108 40.730 40.800 0.063 0.000 1.046 179 D HN 0.204 nan 8.370 nan 0.000 0.498 180 Y N 1.850 122.151 120.300 0.001 0.000 2.234 180 Y HA 0.149 4.699 4.550 -0.000 0.000 0.317 180 Y C -1.541 174.361 175.900 0.005 0.000 1.220 180 Y CA -0.998 57.103 58.100 0.002 0.000 1.311 180 Y CB 0.483 38.944 38.460 0.001 0.000 1.266 180 Y HN 0.101 nan 8.280 nan 0.000 0.396 181 K N 4.590 124.676 120.400 -0.524 0.000 2.211 181 K HA 0.252 4.572 4.320 -0.000 0.000 0.275 181 K C 0.252 176.354 176.600 -0.831 0.000 1.024 181 K CA -0.635 55.364 56.287 -0.480 0.000 0.887 181 K CB 1.189 33.552 32.500 -0.228 0.000 1.084 181 K HN 0.535 nan 8.250 nan 0.000 0.463 182 D N 2.008 122.004 120.400 -0.674 0.000 2.172 182 D HA -0.245 4.395 4.640 -0.000 0.000 0.196 182 D C 1.367 177.527 176.300 -0.233 0.000 0.999 182 D CA 1.689 55.401 54.000 -0.479 0.000 0.856 182 D CB 0.104 40.804 40.800 -0.167 0.000 0.934 182 D HN 0.693 nan 8.370 nan 0.000 0.453 183 D N -0.040 120.254 120.400 -0.177 0.000 2.162 183 D HA -0.149 4.491 4.640 -0.000 0.000 0.203 183 D C 1.199 177.461 176.300 -0.063 0.000 0.967 183 D CA -0.107 53.846 54.000 -0.079 0.000 0.840 183 D CB -0.552 40.215 40.800 -0.056 0.000 0.972 183 D HN 0.189 nan 8.370 nan 0.000 0.482 184 M N 1.553 121.089 119.600 -0.106 0.000 2.553 184 M HA -0.174 4.306 4.480 -0.000 0.000 0.524 184 M C -0.001 176.306 176.300 0.011 0.000 1.352 184 M CA 0.457 55.731 55.300 -0.042 0.000 0.781 184 M CB 0.027 32.611 32.600 -0.026 0.000 1.718 184 M HN -0.114 nan 8.290 nan 0.000 0.513 185 K N 3.366 123.769 120.400 0.005 0.000 2.494 185 K HA -0.040 4.280 4.320 -0.000 0.000 0.273 185 K C 0.964 177.579 176.600 0.025 0.000 0.970 185 K CA 0.314 56.608 56.287 0.011 0.000 0.963 185 K CB 0.734 33.241 32.500 0.012 0.000 0.913 185 K HN 0.686 nan 8.250 nan 0.000 0.502 186 V N 2.682 122.606 119.914 0.018 0.000 2.250 186 V HA -0.333 3.787 4.120 -0.000 0.000 0.253 186 V C 1.931 178.056 176.094 0.052 0.000 1.065 186 V CA 2.795 65.112 62.300 0.029 0.000 1.039 186 V CB -0.425 31.413 31.823 0.024 0.000 0.647 186 V HN 0.920 nan 8.190 nan 0.000 0.446 187 D N -0.336 120.093 120.400 0.049 0.000 2.182 187 D HA -0.176 4.464 4.640 -0.000 0.000 0.201 187 D C 1.718 178.049 176.300 0.051 0.000 0.986 187 D CA 1.554 55.585 54.000 0.052 0.000 0.847 187 D CB -0.274 40.550 40.800 0.039 0.000 0.942 187 D HN 0.698 nan 8.370 nan 0.000 0.467 188 D N 0.043 120.471 120.400 0.047 0.000 2.178 188 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 188 D C 1.938 178.277 176.300 0.066 0.000 0.974 188 D CA 1.139 55.168 54.000 0.048 0.000 0.841 188 D CB -0.528 40.297 40.800 0.041 0.000 0.953 188 D HN 0.324 nan 8.370 nan 0.000 0.478 189 A N 1.260 124.125 122.820 0.075 0.000 1.840 189 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 189 A C 2.388 180.031 177.584 0.097 0.000 1.198 189 A CA 0.752 52.838 52.037 0.082 0.000 0.608 189 A CB -0.835 18.207 19.000 0.071 0.000 0.839 189 A HN 0.152 nan 8.150 nan 0.000 0.443 190 I N -0.078 120.564 120.570 0.119 0.000 2.185 190 I HA -0.343 3.827 4.170 -0.000 0.000 0.246 190 I C 2.496 178.699 176.117 0.143 0.000 1.088 190 I CA 2.111 63.526 61.300 0.191 0.000 1.347 190 I CB -0.451 37.637 38.000 0.147 0.000 1.041 190 I HN 0.601 nan 8.210 nan 0.000 0.415 191 E N 1.497 121.748 120.200 0.084 0.000 2.006 191 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 191 E C 2.330 178.973 176.600 0.071 0.000 0.993 191 E CA 1.158 57.593 56.400 0.058 0.000 0.808 191 E CB -0.231 29.494 29.700 0.042 0.000 0.764 191 E HN 0.348 nan 8.360 nan 0.000 0.449 192 L N 0.884 122.149 121.223 0.069 0.000 2.051 192 L HA -0.268 4.072 4.340 -0.000 0.000 0.214 192 L C 2.327 179.235 176.870 0.063 0.000 1.076 192 L CA 2.351 57.227 54.840 0.060 0.000 0.758 192 L CB -1.383 40.714 42.059 0.064 0.000 0.890 192 L HN 0.373 nan 8.230 nan 0.000 0.433 193 A N 0.363 123.239 122.820 0.093 0.000 1.869 193 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 193 A C 2.281 179.939 177.584 0.123 0.000 1.203 193 A CA 2.332 54.435 52.037 0.109 0.000 0.638 193 A CB -0.935 18.211 19.000 0.242 0.000 0.831 193 A HN 0.563 nan 8.150 nan 0.000 0.450 194 L N -0.955 120.364 121.223 0.159 0.000 2.017 194 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 194 L C 2.627 179.537 176.870 0.066 0.000 1.073 194 L CA 1.931 56.841 54.840 0.117 0.000 0.745 194 L CB -0.718 41.390 42.059 0.081 0.000 0.894 194 L HN 0.404 nan 8.230 nan 0.000 0.432 195 K N -0.165 120.266 120.400 0.052 0.000 2.034 195 K HA -0.191 4.129 4.320 -0.000 0.000 0.214 195 K C 2.091 178.706 176.600 0.025 0.000 1.051 195 K CA 2.170 58.477 56.287 0.034 0.000 0.931 195 K CB -0.544 31.975 32.500 0.031 0.000 0.715 195 K HN 0.330 nan 8.250 nan 0.000 0.446 196 T N 2.099 116.666 114.554 0.022 0.000 2.708 196 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 196 T C 1.950 176.652 174.700 0.003 0.000 1.037 196 T CA 1.008 63.110 62.100 0.004 0.000 1.146 196 T CB -0.242 68.618 68.868 -0.014 0.000 0.865 196 T HN 0.123 nan 8.240 nan 0.000 0.435 197 L N 1.283 122.515 121.223 0.016 0.000 2.046 197 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 197 L C 2.937 179.820 176.870 0.022 0.000 1.077 197 L CA 1.605 56.456 54.840 0.019 0.000 0.747 197 L CB -0.540 41.547 42.059 0.047 0.000 0.896 197 L HN 0.425 nan 8.230 nan 0.000 0.432 198 S N -0.113 115.605 115.700 0.030 0.000 2.359 198 S HA -0.246 4.224 4.470 -0.000 0.000 0.222 198 S C 1.037 175.646 174.600 0.014 0.000 1.038 198 S CA 0.829 59.044 58.200 0.024 0.000 1.051 198 S CB -0.686 62.529 63.200 0.025 0.000 0.944 198 S HN 0.295 nan 8.310 nan 0.000 0.433 199 K N 3.013 123.420 120.400 0.011 0.000 2.165 199 K HA 0.236 4.556 4.320 -0.000 0.000 0.270 199 K C -0.287 176.313 176.600 0.000 0.000 1.091 199 K CA 0.707 56.998 56.287 0.005 0.000 1.019 199 K CB -0.574 31.929 32.500 0.005 0.000 1.101 199 K HN 0.710 nan 8.250 nan 0.000 0.397 200 T N -1.687 112.867 114.554 -0.000 0.000 4.768 200 T HA -0.061 4.289 4.350 -0.000 0.000 0.194 200 T C -0.440 174.259 174.700 -0.001 0.000 0.942 200 T CA -0.798 61.299 62.100 -0.004 0.000 1.324 200 T CB -1.439 67.423 68.868 -0.010 0.000 1.094 200 T HN 0.355 nan 8.240 nan 0.000 0.483 201 T N 0.783 115.337 114.554 0.001 0.000 2.933 201 T HA 0.571 4.921 4.350 -0.000 0.000 0.305 201 T C -0.050 174.650 174.700 0.000 0.000 1.092 201 T CA -0.815 61.285 62.100 0.001 0.000 1.008 201 T CB 2.044 70.915 68.868 0.005 0.000 1.102 201 T HN 0.038 nan 8.240 nan 0.000 0.469 202 D N 0.683 121.082 120.400 -0.002 0.000 2.350 202 D HA 0.126 4.766 4.640 -0.000 0.000 0.213 202 D C 0.915 177.213 176.300 -0.004 0.000 1.031 202 D CA 0.336 54.334 54.000 -0.003 0.000 0.861 202 D CB 0.383 41.180 40.800 -0.006 0.000 0.926 202 D HN 0.381 nan 8.370 nan 0.000 0.520 203 S N -0.248 115.450 115.700 -0.003 0.000 2.584 203 S HA 0.143 4.613 4.470 -0.000 0.000 0.273 203 S C 1.642 176.242 174.600 0.000 0.000 1.311 203 S CA -0.310 57.888 58.200 -0.004 0.000 1.034 203 S CB 0.876 64.073 63.200 -0.006 0.000 0.939 203 S HN 0.201 nan 8.310 nan 0.000 0.513 204 S N 3.439 119.139 115.700 0.000 0.000 2.407 204 S HA 0.089 4.559 4.470 -0.000 0.000 0.235 204 S C 0.701 175.305 174.600 0.007 0.000 1.036 204 S CA 0.693 58.895 58.200 0.003 0.000 1.013 204 S CB -0.579 62.623 63.200 0.003 0.000 0.820 204 S HN 1.282 nan 8.310 nan 0.000 0.476 205 A N -0.485 122.340 122.820 0.008 0.000 2.566 205 A HA 0.627 4.947 4.320 -0.000 0.000 0.290 205 A C -1.605 175.989 177.584 0.016 0.000 1.071 205 A CA -0.920 51.125 52.037 0.014 0.000 0.658 205 A CB 0.338 19.348 19.000 0.017 0.000 1.285 205 A HN 0.191 nan 8.150 nan 0.000 0.427 206 L N 2.222 123.460 121.223 0.024 0.000 2.407 206 L HA 0.438 4.778 4.340 -0.000 0.000 0.282 206 L C 0.740 177.637 176.870 0.045 0.000 1.110 206 L CA 0.889 55.747 54.840 0.031 0.000 0.863 206 L CB 0.425 42.508 42.059 0.039 0.000 1.207 206 L HN 0.760 nan 8.230 nan 0.000 0.454 207 T N 0.395 114.965 114.554 0.026 0.000 2.794 207 T HA 0.256 4.606 4.350 -0.000 0.000 0.280 207 T C 1.192 175.883 174.700 -0.014 0.000 0.987 207 T CA -0.535 61.587 62.100 0.036 0.000 0.993 207 T CB 0.733 69.583 68.868 -0.029 0.000 0.939 207 T HN 0.507 nan 8.240 nan 0.000 0.449 208 Y N 3.141 123.447 120.300 0.010 0.000 2.062 208 Y HA -0.332 4.218 4.550 -0.000 0.000 0.276 208 Y C 1.900 177.815 175.900 0.024 0.000 1.189 208 Y CA 1.998 60.106 58.100 0.014 0.000 1.130 208 Y CB -1.496 36.966 38.460 0.003 0.000 0.959 208 Y HN 0.727 nan 8.280 nan 0.000 0.499 209 D N 0.922 120.558 120.400 -1.273 0.000 2.192 209 D HA -0.321 4.319 4.640 -0.000 0.000 0.189 209 D C 1.139 177.269 176.300 -0.284 0.000 1.007 209 D CA 1.908 55.447 54.000 -0.768 0.000 0.859 209 D CB -0.704 39.632 40.800 -0.773 0.000 0.936 209 D HN 0.499 nan 8.370 nan 0.000 0.447 210 R N 0.706 121.075 120.500 -0.218 0.000 4.138 210 R HA 0.302 4.642 4.340 -0.000 0.000 0.206 210 R C -0.830 175.450 176.300 -0.034 0.000 1.667 210 R CA -0.163 55.879 56.100 -0.096 0.000 1.481 210 R CB -0.233 30.020 30.300 -0.079 0.000 1.388 210 R HN 0.171 nan 8.270 nan 0.000 0.776 211 L N 1.139 122.361 121.223 -0.002 0.000 2.765 211 L HA 0.342 4.682 4.340 -0.000 0.000 0.254 211 L C -1.818 175.118 176.870 0.109 0.000 0.939 211 L CA -0.360 54.523 54.840 0.071 0.000 0.949 211 L CB 2.374 44.499 42.059 0.110 0.000 1.521 211 L HN 0.498 nan 8.230 nan 0.000 0.434 212 E N 3.118 123.397 120.200 0.132 0.000 2.292 212 E HA 0.621 4.971 4.350 -0.000 0.000 0.272 212 E C -1.887 174.802 176.600 0.148 0.000 0.881 212 E CA -0.449 56.024 56.400 0.121 0.000 0.754 212 E CB 3.124 32.836 29.700 0.020 0.000 1.201 212 E HN 0.361 nan 8.360 nan 0.000 0.425 213 F N 0.632 120.534 119.950 -0.080 0.000 2.643 213 F HA 0.761 5.288 4.527 -0.000 0.000 0.314 213 F C -0.921 174.652 175.800 -0.378 0.000 1.096 213 F CA -0.282 57.588 58.000 -0.216 0.000 0.953 213 F CB 2.252 41.112 39.000 -0.234 0.000 1.345 213 F HN 0.588 nan 8.300 nan 0.000 0.468 214 A N 0.861 123.444 122.820 -0.394 0.000 2.581 214 A HA 0.671 4.991 4.320 -0.000 0.000 0.294 214 A C -1.268 176.075 177.584 -0.402 0.000 1.035 214 A CA -0.217 51.535 52.037 -0.475 0.000 0.684 214 A CB 1.227 20.095 19.000 -0.221 0.000 1.282 214 A HN 0.992 nan 8.150 nan 0.000 0.417 215 T N -1.129 113.246 114.554 -0.300 0.000 2.864 215 T HA 0.819 5.169 4.350 -0.000 0.000 0.299 215 T C -0.788 173.888 174.700 -0.039 0.000 1.166 215 T CA -0.585 61.438 62.100 -0.128 0.000 1.007 215 T CB 1.312 70.154 68.868 -0.044 0.000 1.219 215 T HN 0.817 nan 8.240 nan 0.000 0.506 216 I N 0.709 121.289 120.570 0.017 0.000 2.545 216 I HA 0.739 4.909 4.170 -0.000 0.000 0.292 216 I C -0.264 175.940 176.117 0.145 0.000 1.040 216 I CA -0.890 60.461 61.300 0.085 0.000 1.068 216 I CB 2.336 40.423 38.000 0.145 0.000 1.251 216 I HN 0.728 nan 8.210 nan 0.000 0.424 217 R N 4.992 125.595 120.500 0.172 0.000 2.663 217 R HA 0.520 4.860 4.340 -0.000 0.000 0.267 217 R C -1.854 174.546 176.300 0.167 0.000 1.038 217 R CA -0.737 55.486 56.100 0.205 0.000 0.886 217 R CB 2.270 32.648 30.300 0.131 0.000 1.249 217 R HN 0.544 nan 8.270 nan 0.000 0.463 218 K N 1.245 121.746 120.400 0.169 0.000 2.555 218 K HA 0.690 5.010 4.320 -0.000 0.000 0.279 218 K C -1.405 175.227 176.600 0.054 0.000 0.986 218 K CA -0.309 55.991 56.287 0.021 0.000 0.880 218 K CB 2.345 34.697 32.500 -0.247 0.000 1.474 218 K HN 0.770 nan 8.250 nan 0.000 0.433 219 G N -0.212 108.595 108.800 0.012 0.000 2.588 219 G HA2 0.494 4.454 3.960 -0.000 0.000 0.281 219 G HA3 0.494 4.454 3.960 -0.000 0.000 0.281 219 G C -0.501 174.409 174.900 0.017 0.000 1.223 219 G CA 0.205 45.325 45.100 0.034 0.000 0.871 219 G HN 0.553 nan 8.290 nan 0.000 0.492 220 A N -0.263 122.572 122.820 0.025 0.000 1.973 220 A HA 0.181 4.501 4.320 -0.000 0.000 0.210 220 A C 1.943 179.533 177.584 0.011 0.000 1.200 220 A CA 1.635 53.683 52.037 0.018 0.000 0.707 220 A CB -0.479 18.535 19.000 0.023 0.000 0.862 220 A HN 0.727 nan 8.150 nan 0.000 0.461 221 N N -0.255 118.453 118.700 0.015 0.000 2.331 221 N HA -0.165 4.575 4.740 -0.000 0.000 0.180 221 N C 0.931 176.441 175.510 0.001 0.000 1.019 221 N CA 1.615 54.670 53.050 0.009 0.000 0.881 221 N CB -0.252 38.244 38.487 0.016 0.000 0.972 221 N HN 0.416 nan 8.380 nan 0.000 0.435 222 D N -0.368 120.033 120.400 0.003 0.000 2.323 222 D HA 0.063 4.703 4.640 -0.000 0.000 0.218 222 D C 1.313 177.599 176.300 -0.023 0.000 0.973 222 D CA 1.281 55.274 54.000 -0.011 0.000 0.890 222 D CB 0.195 41.002 40.800 0.010 0.000 1.011 222 D HN 0.432 nan 8.370 nan 0.000 0.499 223 G N 1.363 110.153 108.800 -0.018 0.000 2.302 223 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.263 223 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.263 223 G C 0.582 175.458 174.900 -0.041 0.000 0.995 223 G CA 1.070 46.157 45.100 -0.022 0.000 0.622 223 G HN 0.489 nan 8.290 nan 0.000 0.538 224 E N -0.983 119.185 120.200 -0.054 0.000 2.447 224 E HA 0.605 4.955 4.350 -0.000 0.000 0.258 224 E C -0.117 176.425 176.600 -0.096 0.000 0.916 224 E CA -0.263 56.089 56.400 -0.079 0.000 0.846 224 E CB 2.236 31.905 29.700 -0.051 0.000 1.517 224 E HN 0.689 nan 8.360 nan 0.000 0.418 225 V N 0.046 119.895 119.914 -0.108 0.000 2.481 225 V HA 0.535 4.655 4.120 -0.000 0.000 0.286 225 V C -1.106 175.068 176.094 0.132 0.000 1.042 225 V CA -0.495 61.762 62.300 -0.072 0.000 0.928 225 V CB 0.908 32.622 31.823 -0.181 0.000 0.986 225 V HN 0.530 nan 8.190 nan 0.000 0.462 226 Y N 4.778 125.067 120.300 -0.018 0.000 2.391 226 Y HA 0.635 5.185 4.550 -0.000 0.000 0.341 226 Y C -0.283 175.651 175.900 0.057 0.000 0.965 226 Y CA -1.344 56.768 58.100 0.021 0.000 1.067 226 Y CB 2.215 40.691 38.460 0.026 0.000 1.199 226 Y HN 0.950 nan 8.280 nan 0.000 0.450 227 Q N 4.093 123.716 119.800 -0.295 0.000 2.365 227 Q HA 0.613 4.953 4.340 -0.000 0.000 0.269 227 Q C -1.650 174.059 176.000 -0.485 0.000 1.061 227 Q CA -1.225 54.409 55.803 -0.282 0.000 0.816 227 Q CB 3.204 31.897 28.738 -0.074 0.000 1.325 227 Q HN 0.560 nan 8.270 nan 0.000 0.446 228 K N 3.073 123.343 120.400 -0.215 0.000 2.507 228 K HA 0.396 4.716 4.320 -0.000 0.000 0.252 228 K C -1.046 175.628 176.600 0.124 0.000 0.943 228 K CA -0.789 55.467 56.287 -0.051 0.000 0.808 228 K CB 1.253 33.832 32.500 0.131 0.000 1.142 228 K HN 0.851 nan 8.250 nan 0.000 0.426 229 I N 1.822 122.456 120.570 0.107 0.000 2.301 229 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 229 I C -0.420 175.883 176.117 0.311 0.000 1.046 229 I CA -0.737 60.628 61.300 0.108 0.000 1.282 229 I CB 0.005 38.023 38.000 0.030 0.000 1.409 229 I HN 0.242 nan 8.210 nan 0.000 0.484 230 F N 5.462 125.433 119.950 0.035 0.000 2.578 230 F HA 0.233 4.760 4.527 -0.000 0.000 0.381 230 F C 0.999 176.817 175.800 0.030 0.000 1.069 230 F CA -0.216 57.805 58.000 0.035 0.000 1.231 230 F CB 0.010 39.046 39.000 0.060 0.000 1.086 230 F HN 0.449 nan 8.300 nan 0.000 0.564 231 K N 5.608 126.099 120.400 0.152 0.000 2.218 231 K HA 0.187 4.507 4.320 -0.000 0.000 0.276 231 K C -1.455 175.192 176.600 0.078 0.000 1.022 231 K CA -1.872 54.465 56.287 0.084 0.000 0.946 231 K CB 0.623 33.142 32.500 0.032 0.000 1.000 231 K HN 0.161 nan 8.250 nan 0.000 0.468 232 P HA -0.319 nan 4.420 nan 0.000 0.229 232 P C 1.093 178.437 177.300 0.073 0.000 1.152 232 P CA 1.712 64.889 63.100 0.129 0.000 0.915 232 P CB 0.379 32.152 31.700 0.121 0.000 0.784 233 Q N -0.345 119.456 119.800 0.002 0.000 1.890 233 Q HA -0.156 4.184 4.340 -0.000 0.000 0.208 233 Q C 2.066 178.015 176.000 -0.085 0.000 0.982 233 Q CA 1.866 57.631 55.803 -0.065 0.000 0.856 233 Q CB -1.027 27.671 28.738 -0.066 0.000 0.915 233 Q HN 0.271 nan 8.270 nan 0.000 0.427 234 E N 0.091 120.226 120.200 -0.109 0.000 2.277 234 E HA -0.281 4.069 4.350 -0.000 0.000 0.216 234 E C 1.923 178.457 176.600 -0.111 0.000 1.068 234 E CA 1.766 58.063 56.400 -0.171 0.000 0.866 234 E CB -0.727 28.763 29.700 -0.350 0.000 0.749 234 E HN 0.522 nan 8.360 nan 0.000 0.465 235 I N 0.629 121.183 120.570 -0.026 0.000 2.110 235 I HA -0.227 3.943 4.170 -0.000 0.000 0.236 235 I C 2.628 178.727 176.117 -0.030 0.000 1.068 235 I CA 1.347 62.652 61.300 0.007 0.000 1.333 235 I CB -0.602 37.464 38.000 0.110 0.000 1.054 235 I HN -0.061 nan 8.210 nan 0.000 0.402 236 K N 1.336 121.698 120.400 -0.063 0.000 2.304 236 K HA -0.254 4.066 4.320 -0.000 0.000 0.204 236 K C 1.207 177.715 176.600 -0.153 0.000 1.044 236 K CA 2.350 58.508 56.287 -0.215 0.000 0.932 236 K CB -0.107 32.078 32.500 -0.524 0.000 0.735 236 K HN 0.475 nan 8.250 nan 0.000 0.468 237 D N -0.264 120.063 120.400 -0.121 0.000 2.320 237 D HA -0.052 4.588 4.640 -0.000 0.000 0.228 237 D C 1.615 177.866 176.300 -0.083 0.000 0.978 237 D CA 0.793 54.731 54.000 -0.103 0.000 0.905 237 D CB -0.082 40.654 40.800 -0.106 0.000 1.051 237 D HN 0.088 nan 8.370 nan 0.000 0.471 238 I N 0.831 121.348 120.570 -0.088 0.000 2.399 238 I HA -0.173 3.997 4.170 -0.000 0.000 0.254 238 I C 1.727 177.799 176.117 -0.076 0.000 1.146 238 I CA 0.681 61.932 61.300 -0.082 0.000 1.412 238 I CB -0.063 37.880 38.000 -0.094 0.000 1.076 238 I HN 0.006 nan 8.210 nan 0.000 0.432 239 L N -0.465 120.715 121.223 -0.072 0.000 2.046 239 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 239 L C 2.419 179.270 176.870 -0.031 0.000 1.077 239 L CA 1.855 56.668 54.840 -0.045 0.000 0.747 239 L CB -0.662 41.389 42.059 -0.013 0.000 0.896 239 L HN 0.144 nan 8.230 nan 0.000 0.432 240 V N -0.310 119.580 119.914 -0.039 0.000 2.358 240 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 240 V C 2.575 178.652 176.094 -0.029 0.000 1.047 240 V CA 1.972 64.252 62.300 -0.033 0.000 1.035 240 V CB -0.839 30.957 31.823 -0.045 0.000 0.658 240 V HN 0.520 nan 8.190 nan 0.000 0.452 241 K N 0.403 120.782 120.400 -0.035 0.000 2.113 241 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 241 K C 1.579 178.168 176.600 -0.019 0.000 1.047 241 K CA 1.905 58.175 56.287 -0.028 0.000 0.928 241 K CB -0.257 32.224 32.500 -0.032 0.000 0.716 241 K HN 0.517 nan 8.250 nan 0.000 0.446 242 T N 0.371 114.913 114.554 -0.019 0.000 3.317 242 T HA 0.159 4.509 4.350 -0.000 0.000 0.250 242 T C 0.236 174.933 174.700 -0.005 0.000 1.106 242 T CA 0.456 62.550 62.100 -0.009 0.000 0.986 242 T CB 0.101 68.964 68.868 -0.008 0.000 1.010 242 T HN 0.496 nan 8.240 nan 0.000 0.560 243 G N 1.941 110.736 108.800 -0.008 0.000 2.415 243 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.283 243 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.283 243 G C -0.443 174.456 174.900 -0.001 0.000 1.014 243 G CA -0.600 44.497 45.100 -0.005 0.000 1.323 243 G HN 0.543 nan 8.290 nan 0.000 0.502 244 I N 1.233 121.802 120.570 -0.003 0.000 2.560 244 I HA 0.254 4.424 4.170 -0.000 0.000 0.283 244 I C 0.963 177.081 176.117 0.001 0.000 1.115 244 I CA -0.310 60.992 61.300 0.004 0.000 1.066 244 I CB 1.493 39.500 38.000 0.012 0.000 1.221 244 I HN 0.370 nan 8.210 nan 0.000 0.450 245 T N 0.000 114.555 114.554 0.002 0.000 3.816 245 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 245 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 245 T CB 0.000 68.872 68.868 0.006 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658