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 3b9x_1_C DATA FIRST_RESID 3 DATA SEQUENCE KRKIILDCDP GHDDAIAIMM AAKHPAIDLL GITIVAGNQT LDKTLINGLN DATA SEQUENCE VCQKLEINVP VYAGMPQPIM RQQIVAXXXX XXTGLDGPVF EPLTRQAEST DATA SEQUENCE HAVKYIIDTL MASDGDITLV PVGPLSNIAV AMRMQPAILP KIREIVLMGG DATA SEQUENCE AYGTGNFTPS AEFNIFADPE AARVVFTSGV PLVMMGLDLT NQTVCTPDVI DATA SEQUENCE ARMERAGGPA GELFSDXXXX XXXXXXXXXX XXXXPVHDAT CIGYLINPDG DATA SEQUENCE IKTQEMYVEV DVNSGPCYGR TVCDELGVLG KPANTKVGIT IDTDWFWGLV DATA SEQUENCE EECVRGY 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.628 176.600 0.046 0.000 0.988 3 K CA 0.000 56.318 56.287 0.051 0.000 0.838 3 K CB 0.000 32.527 32.500 0.045 0.000 1.064 4 R N 2.992 123.525 120.500 0.054 0.000 2.196 4 R HA 0.220 4.553 4.340 -0.012 0.000 0.340 4 R C -0.411 175.922 176.300 0.055 0.000 1.043 4 R CA -0.486 55.643 56.100 0.049 0.000 0.883 4 R CB 0.810 31.141 30.300 0.051 0.000 1.078 4 R HN 0.415 nan 8.270 nan 0.000 0.462 5 K N 3.971 124.399 120.400 0.046 0.000 2.416 5 K HA 0.181 4.494 4.320 -0.012 0.000 0.283 5 K C 0.610 177.241 176.600 0.051 0.000 1.037 5 K CA 0.243 56.558 56.287 0.048 0.000 0.995 5 K CB 0.429 32.949 32.500 0.034 0.000 0.938 5 K HN 0.540 nan 8.250 nan 0.000 0.475 6 I N -0.241 120.368 120.570 0.065 0.000 2.934 6 I HA 0.535 4.698 4.170 -0.012 0.000 0.306 6 I C -0.842 175.326 176.117 0.084 0.000 1.110 6 I CA -1.188 60.153 61.300 0.068 0.000 1.019 6 I CB 1.750 39.797 38.000 0.078 0.000 1.227 6 I HN 0.390 nan 8.210 nan 0.000 0.434 7 I N 4.858 125.476 120.570 0.079 0.000 2.362 7 I HA 0.329 4.492 4.170 -0.012 0.000 0.289 7 I C -0.986 175.192 176.117 0.102 0.000 0.994 7 I CA -0.761 60.608 61.300 0.116 0.000 1.158 7 I CB 1.897 39.959 38.000 0.103 0.000 1.315 7 I HN 0.447 nan 8.210 nan 0.000 0.451 8 L N 6.892 128.183 121.223 0.113 0.000 2.257 8 L HA 0.407 4.740 4.340 -0.012 0.000 0.290 8 L C -0.646 176.277 176.870 0.088 0.000 1.044 8 L CA 0.194 55.090 54.840 0.093 0.000 0.810 8 L CB 0.934 43.048 42.059 0.091 0.000 1.193 8 L HN 0.488 nan 8.230 nan 0.000 0.425 9 D N 4.424 124.868 120.400 0.073 0.000 2.256 9 D HA 0.642 5.275 4.640 -0.012 0.000 0.240 9 D C -0.897 175.436 176.300 0.056 0.000 1.062 9 D CA -0.137 53.901 54.000 0.064 0.000 0.832 9 D CB 0.845 41.677 40.800 0.053 0.000 1.135 9 D HN 0.841 nan 8.370 nan 0.000 0.484 10 C N 2.477 121.806 119.300 0.049 0.000 3.306 10 C HA 0.700 5.153 4.460 -0.012 0.000 0.335 10 C C -1.725 173.289 174.990 0.040 0.000 1.382 10 C CA -0.885 58.163 59.018 0.050 0.000 1.254 10 C CB 1.649 29.420 27.740 0.052 0.000 1.555 10 C HN 0.661 nan 8.230 nan 0.000 0.463 11 D N -0.741 119.687 120.400 0.048 0.000 2.739 11 D HA 0.359 4.992 4.640 -0.012 0.000 0.335 11 D C -2.987 173.328 176.300 0.024 0.000 1.216 11 D CA -1.225 52.801 54.000 0.043 0.000 0.808 11 D CB 0.204 41.053 40.800 0.083 0.000 1.121 11 D HN 0.423 nan 8.370 nan 0.000 0.499 12 P HA 0.399 nan 4.420 nan 0.000 0.267 12 P C 0.638 177.898 177.300 -0.066 0.000 1.205 12 P CA 0.711 63.793 63.100 -0.030 0.000 0.765 12 P CB 0.849 32.523 31.700 -0.044 0.000 0.828 13 G N 2.280 111.016 108.800 -0.107 0.000 3.439 13 G HA2 -0.156 3.797 3.960 -0.012 0.000 0.686 13 G HA3 -0.156 3.797 3.960 -0.012 0.000 0.686 13 G C 0.256 175.102 174.900 -0.091 0.000 1.075 13 G CA -0.593 44.468 45.100 -0.064 0.000 0.926 13 G HN 0.558 nan 8.290 nan 0.000 0.485 14 H N 1.199 120.271 119.070 0.004 0.000 2.293 14 H HA -0.079 4.470 4.556 -0.012 0.000 0.300 14 H C 2.476 177.797 175.328 -0.013 0.000 1.082 14 H CA 2.443 58.483 56.048 -0.012 0.000 1.308 14 H CB 0.266 30.009 29.762 -0.033 0.000 1.375 14 H HN 0.672 nan 8.280 nan 0.000 0.495 15 D N 0.229 120.715 120.400 0.144 0.000 2.277 15 D HA -0.101 4.532 4.640 -0.012 0.000 0.208 15 D C 0.991 177.352 176.300 0.101 0.000 0.962 15 D CA 0.880 54.947 54.000 0.112 0.000 0.865 15 D CB -0.393 40.498 40.800 0.153 0.000 0.939 15 D HN 0.397 nan 8.370 nan 0.000 0.510 16 D N 1.717 122.167 120.400 0.084 0.000 2.123 16 D HA -0.088 4.545 4.640 -0.012 0.000 0.196 16 D C 2.241 178.574 176.300 0.055 0.000 0.992 16 D CA 2.076 56.117 54.000 0.068 0.000 0.833 16 D CB -0.200 40.628 40.800 0.046 0.000 0.954 16 D HN 0.314 nan 8.370 nan 0.000 0.455 17 A N 0.880 123.720 122.820 0.033 0.000 1.908 17 A HA -0.184 4.129 4.320 -0.012 0.000 0.218 17 A C 2.023 179.639 177.584 0.053 0.000 1.181 17 A CA 1.070 53.124 52.037 0.028 0.000 0.627 17 A CB -0.578 18.429 19.000 0.011 0.000 0.818 17 A HN 0.135 nan 8.150 nan 0.000 0.445 18 I N 0.063 120.671 120.570 0.064 0.000 2.226 18 I HA -0.223 3.940 4.170 -0.012 0.000 0.245 18 I C 2.894 179.092 176.117 0.135 0.000 1.100 18 I CA 1.334 62.700 61.300 0.111 0.000 1.374 18 I CB -1.859 36.214 38.000 0.120 0.000 1.057 18 I HN 0.350 nan 8.210 nan 0.000 0.413 19 A N 1.271 124.166 122.820 0.125 0.000 1.877 19 A HA -0.168 4.145 4.320 -0.012 0.000 0.216 19 A C 2.421 180.076 177.584 0.119 0.000 1.186 19 A CA 1.474 53.587 52.037 0.128 0.000 0.620 19 A CB -0.848 18.222 19.000 0.117 0.000 0.822 19 A HN 0.361 nan 8.150 nan 0.000 0.443 20 I N -0.754 119.875 120.570 0.099 0.000 2.163 20 I HA -0.308 3.855 4.170 -0.012 0.000 0.243 20 I C 2.759 178.953 176.117 0.129 0.000 1.085 20 I CA 1.724 63.082 61.300 0.096 0.000 1.347 20 I CB -0.273 37.765 38.000 0.064 0.000 1.044 20 I HN 0.417 nan 8.210 nan 0.000 0.408 21 M N 0.437 120.107 119.600 0.117 0.000 2.080 21 M HA -0.257 4.216 4.480 -0.012 0.000 0.260 21 M C 2.361 178.817 176.300 0.261 0.000 1.068 21 M CA 2.141 57.523 55.300 0.136 0.000 1.109 21 M CB -0.353 32.265 32.600 0.030 0.000 1.342 21 M HN 0.212 nan 8.290 nan 0.000 0.405 22 M N -0.443 119.277 119.600 0.201 0.000 2.123 22 M HA -0.103 4.370 4.480 -0.012 0.000 0.263 22 M C 2.334 178.749 176.300 0.191 0.000 1.069 22 M CA 1.711 57.129 55.300 0.197 0.000 1.133 22 M CB -0.735 31.948 32.600 0.140 0.000 1.356 22 M HN 0.400 nan 8.290 nan 0.000 0.415 23 A N 0.558 123.475 122.820 0.162 0.000 1.940 23 A HA -0.063 4.250 4.320 -0.012 0.000 0.219 23 A C 2.335 180.006 177.584 0.145 0.000 1.176 23 A CA 1.953 54.076 52.037 0.144 0.000 0.631 23 A CB -0.920 18.155 19.000 0.124 0.000 0.814 23 A HN 0.513 nan 8.150 nan 0.000 0.446 24 A N -1.206 121.711 122.820 0.161 0.000 2.067 24 A HA -0.018 4.295 4.320 -0.012 0.000 0.219 24 A C 2.016 179.656 177.584 0.093 0.000 1.158 24 A CA 2.139 54.261 52.037 0.141 0.000 0.661 24 A CB -0.199 18.912 19.000 0.184 0.000 0.801 24 A HN 0.414 nan 8.150 nan 0.000 0.452 25 K N -0.882 119.582 120.400 0.107 0.000 2.329 25 K HA 0.099 4.412 4.320 -0.012 0.000 0.198 25 K C 0.466 177.068 176.600 0.002 0.000 1.085 25 K CA 0.177 56.444 56.287 -0.034 0.000 0.961 25 K CB -0.305 32.132 32.500 -0.105 0.000 0.971 25 K HN 0.504 nan 8.250 nan 0.000 0.502 26 H N 2.184 121.266 119.070 0.019 0.000 2.929 26 H HA 0.071 4.621 4.556 -0.011 0.000 0.317 26 H C -1.747 173.590 175.328 0.016 0.000 1.031 26 H CA -1.195 54.865 56.048 0.020 0.000 1.466 26 H CB 1.262 31.052 29.762 0.045 0.000 1.482 26 H HN 0.062 nan 8.280 nan 0.000 0.561 27 P HA -0.164 nan 4.420 nan 0.000 0.223 27 P C 0.568 177.923 177.300 0.091 0.000 1.144 27 P CA 1.378 64.436 63.100 -0.070 0.000 0.783 27 P CB 0.181 31.790 31.700 -0.151 0.000 0.771 28 A N -0.918 122.106 122.820 0.340 0.000 2.251 28 A HA 0.133 4.446 4.320 -0.012 0.000 0.209 28 A C 0.983 178.673 177.584 0.177 0.000 1.187 28 A CA 0.394 52.594 52.037 0.270 0.000 0.823 28 A CB -0.329 18.855 19.000 0.305 0.000 0.846 28 A HN 0.042 nan 8.150 nan 0.000 0.486 29 I N 0.486 121.166 120.570 0.184 0.000 2.406 29 I HA 0.278 4.441 4.170 -0.012 0.000 0.290 29 I C -1.186 174.990 176.117 0.098 0.000 0.999 29 I CA -0.861 60.513 61.300 0.124 0.000 1.124 29 I CB 1.478 39.556 38.000 0.129 0.000 1.289 29 I HN 0.006 nan 8.210 nan 0.000 0.441 30 D N 6.623 127.071 120.400 0.080 0.000 2.467 30 D HA 0.196 4.829 4.640 -0.012 0.000 0.220 30 D C -0.667 175.679 176.300 0.078 0.000 1.103 30 D CA -0.491 53.550 54.000 0.069 0.000 0.886 30 D CB 0.645 41.479 40.800 0.057 0.000 1.025 30 D HN 0.279 nan 8.370 nan 0.000 0.514 31 L N 5.262 126.535 121.223 0.084 0.000 2.363 31 L HA 0.213 4.546 4.340 -0.012 0.000 0.286 31 L C 0.674 177.606 176.870 0.104 0.000 1.106 31 L CA 0.045 54.942 54.840 0.095 0.000 0.859 31 L CB 0.228 42.346 42.059 0.097 0.000 1.223 31 L HN 0.469 nan 8.230 nan 0.000 0.446 32 L N 4.480 125.777 121.223 0.124 0.000 2.109 32 L HA 0.269 4.602 4.340 -0.012 0.000 0.207 32 L C 1.171 178.174 176.870 0.222 0.000 1.086 32 L CA 0.736 55.672 54.840 0.160 0.000 0.760 32 L CB -0.622 41.533 42.059 0.160 0.000 0.910 32 L HN 0.819 nan 8.230 nan 0.000 0.437 33 G N -0.620 108.316 108.800 0.227 0.000 2.387 33 G HA2 0.472 4.426 3.960 -0.012 0.000 0.294 33 G HA3 0.472 4.426 3.960 -0.012 0.000 0.294 33 G C -1.740 173.268 174.900 0.181 0.000 1.509 33 G CA -0.682 44.548 45.100 0.217 0.000 0.806 33 G HN -0.101 nan 8.290 nan 0.000 0.546 34 I N 1.443 122.090 120.570 0.129 0.000 2.378 34 I HA 0.473 4.636 4.170 -0.012 0.000 0.291 34 I C 0.401 176.594 176.117 0.126 0.000 0.992 34 I CA -0.732 60.630 61.300 0.105 0.000 1.154 34 I CB 2.343 40.372 38.000 0.047 0.000 1.315 34 I HN 0.603 nan 8.210 nan 0.000 0.448 35 T N 4.699 119.326 114.554 0.121 0.000 2.824 35 T HA 0.656 4.999 4.350 -0.012 0.000 0.280 35 T C -0.359 174.371 174.700 0.051 0.000 0.995 35 T CA -0.734 61.428 62.100 0.102 0.000 1.009 35 T CB 1.502 70.440 68.868 0.116 0.000 0.955 35 T HN 0.187 nan 8.240 nan 0.000 0.452 36 I N 2.984 123.565 120.570 0.019 0.000 2.412 36 I HA 0.589 4.752 4.170 -0.012 0.000 0.296 36 I C -0.155 175.959 176.117 -0.005 0.000 0.987 36 I CA -1.158 60.142 61.300 0.000 0.000 1.180 36 I CB 1.562 39.548 38.000 -0.024 0.000 1.340 36 I HN 0.566 nan 8.210 nan 0.000 0.455 37 V N 5.051 124.971 119.914 0.010 0.000 2.823 37 V HA 0.758 4.871 4.120 -0.012 0.000 0.312 37 V C 0.205 176.310 176.094 0.019 0.000 1.072 37 V CA -0.609 61.699 62.300 0.013 0.000 0.937 37 V CB 2.040 33.875 31.823 0.019 0.000 1.013 37 V HN 0.931 nan 8.190 nan 0.000 0.430 38 A N 3.899 126.729 122.820 0.017 0.000 2.520 38 A HA 0.693 5.006 4.320 -0.012 0.000 0.235 38 A C 0.979 178.590 177.584 0.045 0.000 1.065 38 A CA 0.891 52.944 52.037 0.027 0.000 0.764 38 A CB 0.150 19.161 19.000 0.018 0.000 1.002 38 A HN 1.941 nan 8.150 nan 0.000 0.502 39 G N 0.469 109.327 108.800 0.097 0.000 3.178 39 G HA2 -0.018 3.935 3.960 -0.012 0.000 0.134 39 G HA3 -0.018 3.935 3.960 -0.012 0.000 0.134 39 G C 0.790 175.910 174.900 0.367 0.000 1.143 39 G CA 0.430 45.658 45.100 0.213 0.000 1.487 39 G HN 0.598 nan 8.290 nan 0.000 0.711 40 N N -0.026 118.834 118.700 0.267 0.000 2.111 40 N HA -0.120 4.613 4.740 -0.012 0.000 0.197 40 N C 0.797 176.343 175.510 0.060 0.000 1.011 40 N CA 1.725 54.791 53.050 0.026 0.000 0.880 40 N CB 0.025 38.499 38.487 -0.023 0.000 1.031 40 N HN 0.191 nan 8.380 nan 0.000 0.444 41 Q N -1.062 118.781 119.800 0.072 0.000 2.615 41 Q HA 0.195 4.528 4.340 -0.012 0.000 0.298 41 Q C -0.761 175.271 176.000 0.053 0.000 1.023 41 Q CA -0.467 55.370 55.803 0.057 0.000 0.768 41 Q CB 1.426 30.181 28.738 0.029 0.000 1.500 41 Q HN 0.211 nan 8.270 nan 0.000 0.441 42 T N -1.150 113.428 114.554 0.040 0.000 2.903 42 T HA 0.067 4.410 4.350 -0.012 0.000 0.314 42 T C 1.359 176.069 174.700 0.017 0.000 1.078 42 T CA -0.272 61.846 62.100 0.029 0.000 1.114 42 T CB 0.333 69.215 68.868 0.024 0.000 0.987 42 T HN 0.535 nan 8.240 nan 0.000 0.548 43 L N 1.605 122.836 121.223 0.013 0.000 2.127 43 L HA -0.104 4.229 4.340 -0.012 0.000 0.211 43 L C 2.295 179.160 176.870 -0.009 0.000 1.089 43 L CA 2.323 57.164 54.840 0.002 0.000 0.757 43 L CB -1.077 40.984 42.059 0.003 0.000 0.899 43 L HN 0.917 nan 8.230 nan 0.000 0.434 44 D N -0.607 119.790 120.400 -0.005 0.000 2.123 44 D HA -0.277 4.356 4.640 -0.012 0.000 0.196 44 D C 1.807 178.094 176.300 -0.021 0.000 0.992 44 D CA 1.806 55.798 54.000 -0.012 0.000 0.833 44 D CB -0.348 40.449 40.800 -0.005 0.000 0.954 44 D HN 0.453 nan 8.370 nan 0.000 0.455 45 K N 0.046 120.438 120.400 -0.014 0.000 2.031 45 K HA -0.055 4.258 4.320 -0.012 0.000 0.205 45 K C 2.566 179.145 176.600 -0.035 0.000 1.049 45 K CA 1.697 57.972 56.287 -0.020 0.000 0.939 45 K CB -0.302 32.195 32.500 -0.005 0.000 0.717 45 K HN 0.353 nan 8.250 nan 0.000 0.438 46 T N 0.799 115.337 114.554 -0.026 0.000 2.788 46 T HA -0.158 4.185 4.350 -0.012 0.000 0.268 46 T C 1.916 176.584 174.700 -0.052 0.000 1.044 46 T CA 0.996 63.077 62.100 -0.033 0.000 1.139 46 T CB -0.355 68.508 68.868 -0.008 0.000 0.867 46 T HN 0.050 nan 8.240 nan 0.000 0.454 47 L N 1.028 122.220 121.223 -0.051 0.000 1.994 47 L HA 0.120 4.453 4.340 -0.012 0.000 0.208 47 L C 2.436 179.249 176.870 -0.095 0.000 1.071 47 L CA 1.450 56.250 54.840 -0.068 0.000 0.745 47 L CB -0.753 41.270 42.059 -0.061 0.000 0.892 47 L HN 0.315 nan 8.230 nan 0.000 0.431 48 I N -0.072 120.441 120.570 -0.094 0.000 2.127 48 I HA -0.351 3.812 4.170 -0.012 0.000 0.241 48 I C 2.193 178.194 176.117 -0.195 0.000 1.075 48 I CA 1.431 62.655 61.300 -0.127 0.000 1.334 48 I CB -0.622 37.322 38.000 -0.095 0.000 1.040 48 I HN 0.401 nan 8.210 nan 0.000 0.405 49 N N 1.258 119.856 118.700 -0.170 0.000 2.037 49 N HA -0.186 4.547 4.740 -0.012 0.000 0.196 49 N C 1.885 177.260 175.510 -0.225 0.000 1.034 49 N CA 1.879 54.803 53.050 -0.211 0.000 0.861 49 N CB -1.158 37.251 38.487 -0.130 0.000 1.039 49 N HN 0.477 nan 8.380 nan 0.000 0.427 50 G N 1.364 110.075 108.800 -0.148 0.000 2.440 50 G HA2 -0.175 3.778 3.960 -0.012 0.000 0.218 50 G HA3 -0.175 3.778 3.960 -0.012 0.000 0.218 50 G C 1.740 176.550 174.900 -0.150 0.000 1.154 50 G CA 0.531 45.560 45.100 -0.119 0.000 0.767 50 G HN 0.243 nan 8.290 nan 0.000 0.552 51 L N 0.127 121.247 121.223 -0.172 0.000 2.017 51 L HA -0.090 4.243 4.340 -0.012 0.000 0.208 51 L C 2.722 179.448 176.870 -0.239 0.000 1.073 51 L CA 1.295 56.030 54.840 -0.175 0.000 0.745 51 L CB -0.584 41.382 42.059 -0.155 0.000 0.894 51 L HN 0.280 nan 8.230 nan 0.000 0.432 52 N N -0.698 117.759 118.700 -0.406 0.000 2.104 52 N HA -0.190 4.543 4.740 -0.012 0.000 0.190 52 N C 1.829 177.005 175.510 -0.557 0.000 1.024 52 N CA 1.134 53.745 53.050 -0.732 0.000 0.853 52 N CB -0.071 37.494 38.487 -1.537 0.000 1.008 52 N HN 0.047 nan 8.380 nan 0.000 0.424 53 V N 0.799 120.499 119.914 -0.356 0.000 2.261 53 V HA -0.300 3.813 4.120 -0.012 0.000 0.246 53 V C 2.386 178.464 176.094 -0.026 0.000 1.047 53 V CA 1.434 63.685 62.300 -0.081 0.000 1.015 53 V CB -0.488 31.310 31.823 -0.042 0.000 0.642 53 V HN 0.524 nan 8.190 nan 0.000 0.446 54 C N -0.669 118.600 119.300 -0.052 0.000 2.429 54 C HA -0.195 4.258 4.460 -0.012 0.000 0.277 54 C C 2.793 177.783 174.990 0.000 0.000 1.262 54 C CA 1.440 60.451 59.018 -0.011 0.000 1.733 54 C CB -1.030 26.691 27.740 -0.032 0.000 2.010 54 C HN 0.690 nan 8.230 nan 0.000 0.483 55 Q N 1.383 121.162 119.800 -0.035 0.000 2.020 55 Q HA -0.256 4.077 4.340 -0.012 0.000 0.202 55 Q C 2.212 178.241 176.000 0.048 0.000 0.982 55 Q CA 1.968 57.766 55.803 -0.008 0.000 0.838 55 Q CB -0.172 28.543 28.738 -0.038 0.000 0.899 55 Q HN 0.562 nan 8.270 nan 0.000 0.423 56 K N 0.257 120.712 120.400 0.093 0.000 2.074 56 K HA -0.121 4.192 4.320 -0.012 0.000 0.209 56 K C 1.608 178.264 176.600 0.094 0.000 1.048 56 K CA 1.484 57.862 56.287 0.151 0.000 0.926 56 K CB -0.171 32.514 32.500 0.308 0.000 0.713 56 K HN 0.328 nan 8.250 nan 0.000 0.444 57 L N 0.731 121.999 121.223 0.075 0.000 2.592 57 L HA 0.129 4.462 4.340 -0.012 0.000 0.227 57 L C -0.390 176.583 176.870 0.172 0.000 1.127 57 L CA 0.079 54.965 54.840 0.077 0.000 0.884 57 L CB -0.310 41.733 42.059 -0.026 0.000 1.065 57 L HN 0.275 nan 8.230 nan 0.000 0.457 58 E N 0.793 121.060 120.200 0.111 0.000 2.228 58 E HA -0.228 4.115 4.350 -0.012 0.000 0.213 58 E C -0.227 176.437 176.600 0.107 0.000 1.282 58 E CA 0.219 56.675 56.400 0.093 0.000 0.707 58 E CB -1.512 28.241 29.700 0.088 0.000 1.150 58 E HN 0.461 nan 8.360 nan 0.000 0.362 59 I N 1.297 121.930 120.570 0.104 0.000 2.371 59 I HA 0.096 4.259 4.170 -0.012 0.000 0.290 59 I C 0.686 176.829 176.117 0.043 0.000 1.028 59 I CA -0.362 60.995 61.300 0.095 0.000 1.345 59 I CB 0.707 38.776 38.000 0.114 0.000 1.407 59 I HN 0.092 nan 8.210 nan 0.000 0.501 60 N N 6.902 125.622 118.700 0.034 0.000 2.955 60 N HA 0.353 5.086 4.740 -0.012 0.000 0.242 60 N C -1.152 174.364 175.510 0.011 0.000 1.123 60 N CA -0.044 53.013 53.050 0.012 0.000 0.949 60 N CB 1.614 40.107 38.487 0.010 0.000 1.214 60 N HN 0.203 nan 8.380 nan 0.000 0.504 61 V N 2.326 122.239 119.914 -0.002 0.000 2.733 61 V HA 0.370 4.484 4.120 -0.012 0.000 0.306 61 V C -2.258 173.802 176.094 -0.058 0.000 1.084 61 V CA -1.651 60.650 62.300 0.001 0.000 0.905 61 V CB 2.881 34.722 31.823 0.031 0.000 1.010 61 V HN 0.291 nan 8.190 nan 0.000 0.424 62 P HA 0.201 nan 4.420 nan 0.000 0.264 62 P C -0.852 176.235 177.300 -0.355 0.000 1.193 62 P CA 0.097 63.030 63.100 -0.279 0.000 0.763 62 P CB 0.503 32.043 31.700 -0.266 0.000 0.810 63 V N 4.976 124.613 119.914 -0.463 0.000 2.435 63 V HA 0.350 4.463 4.120 -0.012 0.000 0.290 63 V C -0.566 175.177 176.094 -0.583 0.000 1.030 63 V CA -0.414 61.672 62.300 -0.356 0.000 0.881 63 V CB 0.685 32.386 31.823 -0.202 0.000 0.983 63 V HN 0.401 nan 8.190 nan 0.000 0.445 64 Y N 2.197 122.370 120.300 -0.212 0.000 2.376 64 Y HA 0.707 5.250 4.550 -0.011 0.000 0.340 64 Y C 0.466 176.259 175.900 -0.179 0.000 0.965 64 Y CA -0.740 57.233 58.100 -0.212 0.000 1.078 64 Y CB 1.816 40.107 38.460 -0.281 0.000 1.193 64 Y HN 0.715 nan 8.280 nan 0.000 0.452 65 A N 2.043 124.826 122.820 -0.062 0.000 2.401 65 A HA 0.666 4.979 4.320 -0.012 0.000 0.259 65 A C 0.584 177.969 177.584 -0.332 0.000 1.103 65 A CA 0.537 52.495 52.037 -0.132 0.000 0.789 65 A CB 0.006 18.941 19.000 -0.109 0.000 1.035 65 A HN 0.955 nan 8.150 nan 0.000 0.491 66 G N 1.200 109.832 108.800 -0.279 0.000 3.414 66 G HA2 0.484 4.438 3.960 -0.012 0.000 0.189 66 G HA3 0.484 4.438 3.960 -0.012 0.000 0.189 66 G C -0.021 174.834 174.900 -0.074 0.000 1.329 66 G CA -0.668 44.214 45.100 -0.364 0.000 0.851 66 G HN 0.532 nan 8.290 nan 0.000 0.671 67 M N 2.663 122.310 119.600 0.080 0.000 2.227 67 M HA 0.207 4.680 4.480 -0.012 0.000 0.349 67 M C -1.691 174.643 176.300 0.056 0.000 1.443 67 M CA -2.237 53.133 55.300 0.115 0.000 1.110 67 M CB 1.052 33.702 32.600 0.084 0.000 1.773 67 M HN 0.217 nan 8.290 nan 0.000 0.463 68 P HA 0.043 nan 4.420 nan 0.000 0.249 68 P C -0.303 177.008 177.300 0.018 0.000 1.229 68 P CA 0.623 63.743 63.100 0.032 0.000 0.788 68 P CB 0.744 32.466 31.700 0.037 0.000 1.072 69 Q N -0.012 119.796 119.800 0.014 0.000 2.482 69 Q HA 0.363 4.696 4.340 -0.012 0.000 0.286 69 Q C -2.902 173.086 176.000 -0.020 0.000 1.007 69 Q CA -1.947 53.852 55.803 -0.007 0.000 0.801 69 Q CB 2.612 31.348 28.738 -0.003 0.000 1.455 69 Q HN -0.017 nan 8.270 nan 0.000 0.398 70 P HA 0.155 nan 4.420 nan 0.000 0.274 70 P C 0.928 178.203 177.300 -0.041 0.000 1.246 70 P CA -0.210 62.852 63.100 -0.063 0.000 0.795 70 P CB 0.582 32.216 31.700 -0.109 0.000 1.006 71 I N -1.822 118.726 120.570 -0.038 0.000 2.454 71 I HA -0.126 4.037 4.170 -0.012 0.000 0.254 71 I C 1.640 177.745 176.117 -0.020 0.000 1.156 71 I CA 1.793 63.079 61.300 -0.023 0.000 1.433 71 I CB -0.279 37.711 38.000 -0.017 0.000 1.082 71 I HN 0.211 nan 8.210 nan 0.000 0.432 72 M N 0.724 120.310 119.600 -0.023 0.000 1.905 72 M HA 0.190 4.663 4.480 -0.012 0.000 0.222 72 M C 0.625 176.917 176.300 -0.014 0.000 1.280 72 M CA -0.108 55.185 55.300 -0.012 0.000 0.985 72 M CB 0.648 33.249 32.600 0.002 0.000 1.689 72 M HN 0.195 nan 8.290 nan 0.000 0.600 73 R N 1.405 121.893 120.500 -0.020 0.000 2.649 73 R HA 0.290 4.623 4.340 -0.012 0.000 0.270 73 R C -0.434 175.840 176.300 -0.042 0.000 1.105 73 R CA -0.492 55.598 56.100 -0.017 0.000 1.193 73 R CB 0.147 30.441 30.300 -0.010 0.000 1.120 73 R HN 0.129 nan 8.270 nan 0.000 0.561 74 Q N 1.736 121.512 119.800 -0.039 0.000 2.289 74 Q HA -0.044 4.289 4.340 -0.012 0.000 0.273 74 Q C -0.394 175.568 176.000 -0.063 0.000 1.029 74 Q CA 0.409 56.189 55.803 -0.037 0.000 0.896 74 Q CB 0.957 29.683 28.738 -0.020 0.000 1.182 74 Q HN 0.598 nan 8.270 nan 0.000 0.385 75 Q N 2.690 122.460 119.800 -0.050 0.000 2.395 75 Q HA 0.262 4.595 4.340 -0.012 0.000 0.271 75 Q C -0.421 175.552 176.000 -0.045 0.000 1.026 75 Q CA 0.116 55.883 55.803 -0.061 0.000 0.900 75 Q CB 0.430 29.151 28.738 -0.028 0.000 1.266 75 Q HN 0.649 nan 8.270 nan 0.000 0.430 76 I N 0.438 120.966 120.570 -0.069 0.000 2.828 76 I HA 0.709 4.872 4.170 -0.012 0.000 0.302 76 I C -0.589 175.575 176.117 0.078 0.000 1.101 76 I CA -1.259 60.044 61.300 0.005 0.000 1.031 76 I CB 1.796 39.764 38.000 -0.053 0.000 1.231 76 I HN 0.451 nan 8.210 nan 0.000 0.427 77 V N 1.218 121.243 119.914 0.186 0.000 3.204 77 V HA 0.961 5.074 4.120 -0.012 0.000 0.316 77 V C 0.679 176.972 176.094 0.331 0.000 1.160 77 V CA -0.403 62.049 62.300 0.254 0.000 1.044 77 V CB 1.044 32.958 31.823 0.152 0.000 1.136 77 V HN 1.163 nan 8.190 nan 0.000 0.455 86 G N 1.562 110.373 108.800 0.019 0.000 2.196 86 G HA2 -0.205 3.748 3.960 -0.012 0.000 0.268 86 G HA3 -0.205 3.748 3.960 -0.012 0.000 0.268 86 G C 0.142 174.978 174.900 -0.107 0.000 0.975 86 G CA 0.707 45.807 45.100 0.001 0.000 0.648 86 G HN 1.486 nan 8.290 nan 0.000 0.538 87 L N 1.146 122.286 121.223 -0.139 0.000 2.559 87 L HA 0.426 4.759 4.340 -0.012 0.000 0.276 87 L C -0.505 176.329 176.870 -0.059 0.000 1.457 87 L CA -0.937 53.672 54.840 -0.385 0.000 0.708 87 L CB 0.417 42.324 42.059 -0.252 0.000 0.987 87 L HN 0.052 nan 8.230 nan 0.000 0.518 88 D N 0.961 121.440 120.400 0.132 0.000 2.399 88 D HA 0.619 5.252 4.640 -0.012 0.000 0.241 88 D C 0.947 177.359 176.300 0.187 0.000 1.133 88 D CA 1.143 55.235 54.000 0.153 0.000 0.890 88 D CB 1.708 42.586 40.800 0.129 0.000 1.201 88 D HN 0.592 nan 8.370 nan 0.000 0.432 89 G N 2.030 110.874 108.800 0.072 0.000 1.801 89 G HA2 -0.143 3.810 3.960 -0.012 0.000 0.203 89 G HA3 -0.143 3.810 3.960 -0.012 0.000 0.203 89 G C -2.281 172.578 174.900 -0.069 0.000 2.274 89 G CA -0.625 44.489 45.100 0.023 0.000 1.481 89 G HN 0.544 nan 8.290 nan 0.000 0.471 90 P HA 0.509 nan 4.420 nan 0.000 0.267 90 P C -0.506 176.482 177.300 -0.520 0.000 1.200 90 P CA 0.057 62.932 63.100 -0.374 0.000 0.772 90 P CB 1.550 32.929 31.700 -0.536 0.000 0.855 91 V N 3.644 123.255 119.914 -0.506 0.000 2.394 91 V HA 0.324 4.437 4.120 -0.012 0.000 0.282 91 V C -0.263 175.555 176.094 -0.461 0.000 1.031 91 V CA -0.221 61.864 62.300 -0.357 0.000 0.881 91 V CB 0.256 31.981 31.823 -0.163 0.000 0.982 91 V HN 0.333 nan 8.190 nan 0.000 0.451 92 F N 2.965 122.907 119.950 -0.013 0.000 2.482 92 F HA 0.503 5.023 4.527 -0.012 0.000 0.331 92 F C 0.703 176.496 175.800 -0.012 0.000 1.115 92 F CA -0.999 56.992 58.000 -0.015 0.000 0.955 92 F CB 1.294 40.282 39.000 -0.020 0.000 1.136 92 F HN 0.412 nan 8.300 nan 0.000 0.452 93 E N 2.625 122.939 120.200 0.190 0.000 2.458 93 E HA 0.053 4.396 4.350 -0.012 0.000 0.264 93 E C -2.173 174.482 176.600 0.092 0.000 1.097 93 E CA -1.187 55.277 56.400 0.106 0.000 0.973 93 E CB -0.170 29.578 29.700 0.080 0.000 0.963 93 E HN 0.270 nan 8.360 nan 0.000 0.451 94 P HA -0.050 nan 4.420 nan 0.000 0.265 94 P C -0.313 176.994 177.300 0.012 0.000 1.187 94 P CA -0.221 62.896 63.100 0.028 0.000 0.766 94 P CB 0.284 31.995 31.700 0.018 0.000 0.820 95 L N 3.909 125.126 121.223 -0.010 0.000 2.360 95 L HA 0.205 4.538 4.340 -0.012 0.000 0.276 95 L C 1.108 177.960 176.870 -0.031 0.000 1.121 95 L CA 0.907 55.725 54.840 -0.036 0.000 0.845 95 L CB 0.045 42.068 42.059 -0.060 0.000 1.143 95 L HN 0.529 nan 8.230 nan 0.000 0.452 96 T N 1.608 116.143 114.554 -0.031 0.000 3.084 96 T HA 0.306 4.649 4.350 -0.012 0.000 0.270 96 T C 0.440 175.118 174.700 -0.037 0.000 1.008 96 T CA -0.441 61.643 62.100 -0.027 0.000 0.900 96 T CB -0.097 68.762 68.868 -0.015 0.000 1.084 96 T HN 0.641 nan 8.240 nan 0.000 0.538 97 R N 0.451 120.920 120.500 -0.052 0.000 2.854 97 R HA 0.797 5.130 4.340 -0.012 0.000 0.271 97 R C -1.309 174.944 176.300 -0.077 0.000 0.994 97 R CA -1.064 54.997 56.100 -0.064 0.000 0.945 97 R CB 1.161 31.419 30.300 -0.070 0.000 1.194 97 R HN 0.195 nan 8.270 nan 0.000 0.476 98 Q N 0.496 120.243 119.800 -0.087 0.000 2.587 98 Q HA 0.652 4.986 4.340 -0.012 0.000 0.293 98 Q C -0.921 175.001 176.000 -0.130 0.000 1.083 98 Q CA -1.183 54.563 55.803 -0.094 0.000 0.792 98 Q CB 1.602 30.296 28.738 -0.074 0.000 1.484 98 Q HN 0.773 nan 8.270 nan 0.000 0.446 99 A N 0.869 123.609 122.820 -0.133 0.000 2.507 99 A HA 0.147 4.460 4.320 -0.012 0.000 0.235 99 A C 0.030 177.491 177.584 -0.205 0.000 1.070 99 A CA -0.241 51.688 52.037 -0.180 0.000 0.768 99 A CB 0.045 18.966 19.000 -0.131 0.000 1.011 99 A HN 0.545 nan 8.150 nan 0.000 0.502 100 E N 0.569 120.566 120.200 -0.338 0.000 2.435 100 E HA 0.059 4.402 4.350 -0.012 0.000 0.256 100 E C 1.629 178.165 176.600 -0.106 0.000 1.245 100 E CA 0.747 56.977 56.400 -0.283 0.000 0.989 100 E CB 0.281 29.661 29.700 -0.533 0.000 0.983 100 E HN 0.739 nan 8.360 nan 0.000 0.480 101 S N -0.220 115.464 115.700 -0.027 0.000 2.377 101 S HA -0.061 4.402 4.470 -0.012 0.000 0.223 101 S C 0.886 175.540 174.600 0.090 0.000 1.030 101 S CA 0.532 58.748 58.200 0.026 0.000 0.970 101 S CB -0.420 62.798 63.200 0.029 0.000 0.830 101 S HN 0.429 nan 8.310 nan 0.000 0.473 102 T N 2.779 117.425 114.554 0.154 0.000 2.905 102 T HA 0.052 4.395 4.350 -0.012 0.000 0.299 102 T C -0.001 174.856 174.700 0.263 0.000 1.024 102 T CA 0.277 62.511 62.100 0.224 0.000 1.151 102 T CB -0.111 68.929 68.868 0.288 0.000 0.987 102 T HN 0.517 nan 8.240 nan 0.000 0.535 103 H N 1.634 120.781 119.070 0.129 0.000 2.707 103 H HA 0.403 4.951 4.556 -0.012 0.000 0.359 103 H C 1.313 176.710 175.328 0.116 0.000 1.113 103 H CA 0.277 56.391 56.048 0.108 0.000 1.422 103 H CB 0.528 30.328 29.762 0.063 0.000 1.443 103 H HN 0.681 nan 8.280 nan 0.000 0.591 104 A N 3.876 126.594 122.820 -0.169 0.000 1.940 104 A HA -0.163 4.150 4.320 -0.012 0.000 0.219 104 A C 2.343 180.011 177.584 0.139 0.000 1.176 104 A CA 1.744 53.779 52.037 -0.004 0.000 0.631 104 A CB -0.780 18.175 19.000 -0.075 0.000 0.814 104 A HN 0.567 nan 8.150 nan 0.000 0.446 105 V N 0.090 120.203 119.914 0.331 0.000 2.343 105 V HA -0.267 3.847 4.120 -0.012 0.000 0.247 105 V C 2.529 178.691 176.094 0.113 0.000 1.051 105 V CA 2.420 64.850 62.300 0.216 0.000 1.036 105 V CB -0.640 31.307 31.823 0.206 0.000 0.654 105 V HN 0.709 nan 8.190 nan 0.000 0.451 106 K N -0.630 119.859 120.400 0.148 0.000 2.025 106 K HA -0.234 4.079 4.320 -0.012 0.000 0.207 106 K C 2.300 178.914 176.600 0.023 0.000 1.049 106 K CA 1.765 58.094 56.287 0.070 0.000 0.933 106 K CB -0.424 32.132 32.500 0.094 0.000 0.714 106 K HN 0.474 nan 8.250 nan 0.000 0.438 107 Y N 1.537 121.760 120.300 -0.128 0.000 2.151 107 Y HA -0.259 4.283 4.550 -0.012 0.000 0.284 107 Y C 1.689 177.456 175.900 -0.223 0.000 1.166 107 Y CA 1.887 59.809 58.100 -0.295 0.000 1.163 107 Y CB -0.234 37.767 38.460 -0.766 0.000 0.974 107 Y HN 0.065 nan 8.280 nan 0.000 0.511 108 I N -0.327 120.077 120.570 -0.276 0.000 2.252 108 I HA -0.317 3.846 4.170 -0.012 0.000 0.245 108 I C 2.353 178.315 176.117 -0.259 0.000 1.102 108 I CA 1.462 62.570 61.300 -0.319 0.000 1.385 108 I CB -0.345 37.598 38.000 -0.096 0.000 1.064 108 I HN 0.249 nan 8.210 nan 0.000 0.414 109 I N 0.505 120.983 120.570 -0.154 0.000 2.142 109 I HA -0.300 3.863 4.170 -0.012 0.000 0.240 109 I C 2.094 178.132 176.117 -0.131 0.000 1.078 109 I CA 1.444 62.678 61.300 -0.111 0.000 1.343 109 I CB -0.527 37.437 38.000 -0.060 0.000 1.046 109 I HN 0.216 nan 8.210 nan 0.000 0.405 110 D N 0.498 120.813 120.400 -0.141 0.000 2.117 110 D HA -0.136 4.497 4.640 -0.012 0.000 0.197 110 D C 2.236 178.440 176.300 -0.160 0.000 0.987 110 D CA 1.607 55.537 54.000 -0.118 0.000 0.829 110 D CB -0.423 40.331 40.800 -0.077 0.000 0.961 110 D HN 0.269 nan 8.370 nan 0.000 0.460 111 T N 1.047 115.424 114.554 -0.294 0.000 2.746 111 T HA -0.059 4.284 4.350 -0.012 0.000 0.267 111 T C 2.244 176.823 174.700 -0.203 0.000 1.039 111 T CA 0.548 62.463 62.100 -0.309 0.000 1.142 111 T CB -0.257 68.242 68.868 -0.615 0.000 0.866 111 T HN 0.105 nan 8.240 nan 0.000 0.444 112 L N 0.142 121.245 121.223 -0.199 0.000 2.027 112 L HA -0.078 4.255 4.340 -0.012 0.000 0.206 112 L C 2.777 179.594 176.870 -0.088 0.000 1.074 112 L CA 0.890 55.654 54.840 -0.126 0.000 0.745 112 L CB -0.485 41.506 42.059 -0.114 0.000 0.898 112 L HN 0.227 nan 8.230 nan 0.000 0.433 113 M N -0.340 119.210 119.600 -0.084 0.000 2.080 113 M HA -0.180 4.293 4.480 -0.012 0.000 0.260 113 M C 2.526 178.797 176.300 -0.049 0.000 1.068 113 M CA 2.060 57.325 55.300 -0.058 0.000 1.109 113 M CB -1.442 31.127 32.600 -0.052 0.000 1.342 113 M HN 0.284 nan 8.290 nan 0.000 0.405 114 A N 0.276 123.064 122.820 -0.054 0.000 2.125 114 A HA -0.032 4.281 4.320 -0.012 0.000 0.219 114 A C 1.627 179.190 177.584 -0.035 0.000 1.156 114 A CA 1.171 53.184 52.037 -0.039 0.000 0.671 114 A CB -0.713 18.264 19.000 -0.039 0.000 0.794 114 A HN 0.587 nan 8.150 nan 0.000 0.459 115 S N -0.971 114.702 115.700 -0.045 0.000 2.641 115 S HA 0.258 4.721 4.470 -0.012 0.000 0.261 115 S C 0.225 174.810 174.600 -0.025 0.000 1.257 115 S CA 0.316 58.495 58.200 -0.036 0.000 0.983 115 S CB 0.850 64.022 63.200 -0.046 0.000 0.990 115 S HN 0.224 nan 8.310 nan 0.000 0.572 116 D N -0.803 119.586 120.400 -0.019 0.000 2.368 116 D HA 0.369 5.002 4.640 -0.012 0.000 0.218 116 D C 1.023 177.314 176.300 -0.014 0.000 1.112 116 D CA 0.845 54.837 54.000 -0.013 0.000 0.834 116 D CB -0.256 40.539 40.800 -0.008 0.000 0.953 116 D HN 0.979 nan 8.370 nan 0.000 0.505 117 G N 1.798 110.587 108.800 -0.019 0.000 2.149 117 G HA2 -0.248 3.705 3.960 -0.012 0.000 0.235 117 G HA3 -0.248 3.705 3.960 -0.012 0.000 0.235 117 G C 0.448 175.340 174.900 -0.012 0.000 1.018 117 G CA 0.427 45.516 45.100 -0.018 0.000 0.728 117 G HN 0.449 nan 8.290 nan 0.000 0.508 118 D N -0.680 119.714 120.400 -0.010 0.000 2.469 118 D HA 0.235 4.868 4.640 -0.012 0.000 0.215 118 D C 0.854 177.155 176.300 0.001 0.000 1.154 118 D CA -0.404 53.594 54.000 -0.002 0.000 0.832 118 D CB 0.067 40.869 40.800 0.002 0.000 1.008 118 D HN 0.470 nan 8.370 nan 0.000 0.506 119 I N 0.989 121.554 120.570 -0.008 0.000 2.396 119 I HA 0.208 4.371 4.170 -0.012 0.000 0.292 119 I C 0.046 176.162 176.117 -0.002 0.000 0.999 119 I CA -0.248 61.050 61.300 -0.004 0.000 1.310 119 I CB 1.617 39.603 38.000 -0.023 0.000 1.404 119 I HN -0.247 nan 8.210 nan 0.000 0.496 120 T N 6.967 121.530 114.554 0.014 0.000 2.829 120 T HA 0.517 4.860 4.350 -0.012 0.000 0.282 120 T C -0.077 174.634 174.700 0.019 0.000 0.990 120 T CA -0.521 61.590 62.100 0.019 0.000 1.028 120 T CB 0.977 69.870 68.868 0.041 0.000 0.951 120 T HN 0.272 nan 8.240 nan 0.000 0.460 121 L N 2.918 124.145 121.223 0.006 0.000 2.334 121 L HA 0.601 4.934 4.340 -0.012 0.000 0.277 121 L C -0.449 176.432 176.870 0.019 0.000 1.075 121 L CA -0.898 53.947 54.840 0.009 0.000 0.804 121 L CB 1.418 43.470 42.059 -0.012 0.000 1.174 121 L HN 0.345 nan 8.230 nan 0.000 0.438 122 V N 3.701 123.636 119.914 0.036 0.000 2.380 122 V HA 0.268 4.381 4.120 -0.012 0.000 0.268 122 V C -2.393 173.727 176.094 0.043 0.000 1.008 122 V CA -1.345 60.981 62.300 0.043 0.000 0.823 122 V CB 1.230 33.093 31.823 0.067 0.000 1.053 122 V HN 0.581 nan 8.190 nan 0.000 0.446 123 P HA 0.329 nan 4.420 nan 0.000 0.293 123 P C 0.221 177.546 177.300 0.043 0.000 1.300 123 P CA -0.216 62.904 63.100 0.032 0.000 0.792 123 P CB 1.696 33.405 31.700 0.015 0.000 0.925 124 V N 0.458 120.405 119.914 0.055 0.000 3.111 124 V HA 0.661 4.774 4.120 -0.012 0.000 0.343 124 V C 0.186 176.328 176.094 0.080 0.000 1.417 124 V CA 0.174 62.515 62.300 0.069 0.000 1.142 124 V CB 0.388 32.259 31.823 0.079 0.000 1.114 124 V HN 0.534 nan 8.190 nan 0.000 0.520 125 G N 0.232 109.075 108.800 0.071 0.000 3.105 125 G HA2 0.750 4.703 3.960 -0.012 0.000 0.277 125 G HA3 0.750 4.703 3.960 -0.012 0.000 0.277 125 G C -3.294 171.628 174.900 0.036 0.000 1.375 125 G CA -1.933 43.218 45.100 0.086 0.000 0.962 125 G HN 0.189 nan 8.290 nan 0.000 0.541 126 P HA 0.169 nan 4.420 nan 0.000 0.269 126 P C 0.276 177.553 177.300 -0.038 0.000 1.217 126 P CA -0.051 62.997 63.100 -0.086 0.000 0.783 126 P CB 0.657 32.258 31.700 -0.164 0.000 0.898 127 L N 0.616 121.814 121.223 -0.041 0.000 2.728 127 L HA 0.059 4.392 4.340 -0.012 0.000 0.235 127 L C 1.664 178.526 176.870 -0.012 0.000 1.197 127 L CA 0.304 55.137 54.840 -0.012 0.000 0.992 127 L CB -0.594 41.469 42.059 0.008 0.000 1.263 127 L HN 0.317 nan 8.230 nan 0.000 0.484 128 S N 0.258 115.947 115.700 -0.019 0.000 2.359 128 S HA -0.175 4.288 4.470 -0.012 0.000 0.224 128 S C 1.710 176.319 174.600 0.016 0.000 1.035 128 S CA 1.533 59.728 58.200 -0.008 0.000 1.018 128 S CB -0.214 62.980 63.200 -0.010 0.000 0.876 128 S HN 0.543 nan 8.310 nan 0.000 0.448 129 N N 1.396 120.112 118.700 0.027 0.000 2.166 129 N HA 0.008 4.741 4.740 -0.012 0.000 0.186 129 N C 1.566 177.093 175.510 0.029 0.000 1.019 129 N CA 0.895 53.973 53.050 0.047 0.000 0.856 129 N CB -0.382 38.134 38.487 0.049 0.000 0.993 129 N HN 0.326 nan 8.380 nan 0.000 0.426 130 I N 0.767 121.344 120.570 0.012 0.000 2.233 130 I HA -0.061 4.102 4.170 -0.012 0.000 0.243 130 I C 2.282 178.395 176.117 -0.007 0.000 1.093 130 I CA 0.602 61.900 61.300 -0.003 0.000 1.380 130 I CB -1.508 36.484 38.000 -0.013 0.000 1.067 130 I HN -0.019 nan 8.210 nan 0.000 0.413 131 A N 1.081 123.899 122.820 -0.004 0.000 1.902 131 A HA -0.114 4.199 4.320 -0.012 0.000 0.217 131 A C 2.552 180.134 177.584 -0.003 0.000 1.181 131 A CA 1.735 53.769 52.037 -0.004 0.000 0.623 131 A CB -0.966 18.033 19.000 -0.002 0.000 0.818 131 A HN 0.225 nan 8.150 nan 0.000 0.443 132 V N 0.025 119.941 119.914 0.003 0.000 2.255 132 V HA -0.282 3.831 4.120 -0.012 0.000 0.247 132 V C 3.076 179.169 176.094 -0.001 0.000 1.051 132 V CA 2.071 64.373 62.300 0.003 0.000 1.018 132 V CB -1.408 30.423 31.823 0.014 0.000 0.641 132 V HN 0.620 nan 8.190 nan 0.000 0.445 133 A N -0.572 122.250 122.820 0.003 0.000 1.883 133 A HA -0.275 4.039 4.320 -0.012 0.000 0.217 133 A C 2.263 179.836 177.584 -0.018 0.000 1.186 133 A CA 2.441 54.473 52.037 -0.008 0.000 0.624 133 A CB -0.548 18.445 19.000 -0.011 0.000 0.822 133 A HN 0.503 nan 8.150 nan 0.000 0.444 134 M N -1.464 118.126 119.600 -0.018 0.000 2.159 134 M HA -0.138 4.335 4.480 -0.012 0.000 0.263 134 M C 2.215 178.505 176.300 -0.016 0.000 1.063 134 M CA 1.227 56.515 55.300 -0.021 0.000 1.110 134 M CB -0.221 32.366 32.600 -0.021 0.000 1.374 134 M HN 0.221 nan 8.290 nan 0.000 0.411 135 R N -0.510 119.982 120.500 -0.012 0.000 2.173 135 R HA 0.099 4.432 4.340 -0.012 0.000 0.208 135 R C 1.873 178.165 176.300 -0.013 0.000 1.035 135 R CA 0.799 56.893 56.100 -0.010 0.000 1.004 135 R CB -0.598 29.698 30.300 -0.008 0.000 0.917 135 R HN 0.460 nan 8.270 nan 0.000 0.462 136 M N 0.047 119.638 119.600 -0.015 0.000 2.236 136 M HA -0.105 4.368 4.480 -0.012 0.000 0.266 136 M C 0.060 176.349 176.300 -0.019 0.000 1.070 136 M CA 1.422 56.711 55.300 -0.018 0.000 1.137 136 M CB 0.427 33.014 32.600 -0.021 0.000 1.378 136 M HN -0.172 nan 8.290 nan 0.000 0.426 137 Q N -0.055 119.733 119.800 -0.020 0.000 3.021 137 Q HA 0.306 4.639 4.340 -0.012 0.000 0.234 137 Q C -2.419 173.567 176.000 -0.023 0.000 0.930 137 Q CA -1.806 53.983 55.803 -0.022 0.000 0.714 137 Q CB 1.096 29.818 28.738 -0.027 0.000 1.325 137 Q HN 0.031 nan 8.270 nan 0.000 0.473 138 P HA -0.104 nan 4.420 nan 0.000 0.223 138 P C 0.578 177.866 177.300 -0.020 0.000 1.144 138 P CA 1.400 64.489 63.100 -0.018 0.000 0.783 138 P CB 0.320 32.013 31.700 -0.013 0.000 0.771 139 A N 0.103 122.910 122.820 -0.021 0.000 2.121 139 A HA -0.125 4.188 4.320 -0.012 0.000 0.218 139 A C 1.984 179.551 177.584 -0.028 0.000 1.154 139 A CA 0.881 52.905 52.037 -0.022 0.000 0.679 139 A CB -1.500 17.488 19.000 -0.020 0.000 0.795 139 A HN 0.368 nan 8.150 nan 0.000 0.458 140 I N -2.846 117.704 120.570 -0.033 0.000 2.567 140 I HA -0.211 3.952 4.170 -0.012 0.000 0.257 140 I C 1.906 178.000 176.117 -0.038 0.000 1.184 140 I CA 1.084 62.359 61.300 -0.041 0.000 1.451 140 I CB -0.432 37.538 38.000 -0.050 0.000 1.089 140 I HN 0.213 nan 8.210 nan 0.000 0.441 141 L N 1.552 122.756 121.223 -0.032 0.000 1.989 141 L HA -0.082 4.251 4.340 -0.012 0.000 0.211 141 L C 0.116 176.969 176.870 -0.028 0.000 1.071 141 L CA 1.626 56.448 54.840 -0.031 0.000 0.749 141 L CB -2.405 39.638 42.059 -0.026 0.000 0.890 141 L HN 0.291 nan 8.230 nan 0.000 0.431 142 P HA -0.129 nan 4.420 nan 0.000 0.230 142 P C 1.053 178.340 177.300 -0.022 0.000 1.158 142 P CA 1.079 64.167 63.100 -0.021 0.000 0.769 142 P CB -0.052 31.639 31.700 -0.017 0.000 0.807 143 K N -0.174 120.210 120.400 -0.028 0.000 2.296 143 K HA 0.085 4.398 4.320 -0.012 0.000 0.200 143 K C 1.084 177.665 176.600 -0.032 0.000 1.048 143 K CA 0.266 56.534 56.287 -0.031 0.000 0.966 143 K CB -0.167 32.309 32.500 -0.040 0.000 0.754 143 K HN 0.317 nan 8.250 nan 0.000 0.466 144 I N 1.996 122.546 120.570 -0.034 0.000 2.379 144 I HA 0.070 4.233 4.170 -0.012 0.000 0.290 144 I C 1.803 177.906 176.117 -0.024 0.000 1.063 144 I CA -0.102 61.178 61.300 -0.033 0.000 1.351 144 I CB 0.997 38.973 38.000 -0.040 0.000 1.410 144 I HN 0.010 nan 8.210 nan 0.000 0.505 145 R N 5.009 125.499 120.500 -0.016 0.000 2.073 145 R HA 0.005 4.338 4.340 -0.012 0.000 0.234 145 R C 0.406 176.703 176.300 -0.005 0.000 1.134 145 R CA 1.474 57.569 56.100 -0.007 0.000 0.952 145 R CB 0.334 30.635 30.300 0.002 0.000 0.850 145 R HN 0.763 nan 8.270 nan 0.000 0.433 146 E N -1.091 119.105 120.200 -0.006 0.000 2.396 146 E HA 0.278 4.621 4.350 -0.012 0.000 0.280 146 E C -1.693 174.894 176.600 -0.021 0.000 1.065 146 E CA -0.639 55.756 56.400 -0.009 0.000 0.831 146 E CB 1.436 31.150 29.700 0.023 0.000 1.272 146 E HN 0.131 nan 8.360 nan 0.000 0.443 147 I N 2.689 123.229 120.570 -0.050 0.000 2.382 147 I HA 0.320 4.483 4.170 -0.012 0.000 0.286 147 I C -0.703 175.373 176.117 -0.069 0.000 1.002 147 I CA -0.935 60.327 61.300 -0.064 0.000 1.135 147 I CB 1.700 39.634 38.000 -0.111 0.000 1.288 147 I HN 0.158 nan 8.210 nan 0.000 0.448 148 V N 7.328 127.223 119.914 -0.032 0.000 2.311 148 V HA 0.370 4.484 4.120 -0.012 0.000 0.275 148 V C -0.100 175.975 176.094 -0.033 0.000 1.022 148 V CA -0.581 61.691 62.300 -0.047 0.000 0.830 148 V CB 0.990 32.827 31.823 0.022 0.000 1.012 148 V HN 0.520 nan 8.190 nan 0.000 0.452 149 L N 2.756 123.948 121.223 -0.052 0.000 2.334 149 L HA 0.792 5.125 4.340 -0.012 0.000 0.273 149 L C -0.440 176.438 176.870 0.013 0.000 1.013 149 L CA -0.620 54.214 54.840 -0.011 0.000 0.816 149 L CB 1.697 43.747 42.059 -0.016 0.000 1.278 149 L HN 0.493 nan 8.230 nan 0.000 0.431 150 M N 2.737 122.360 119.600 0.038 0.000 2.080 150 M HA 0.755 5.228 4.480 -0.012 0.000 0.350 150 M C -0.261 176.072 176.300 0.056 0.000 1.173 150 M CA 0.137 55.467 55.300 0.051 0.000 1.052 150 M CB 0.067 32.709 32.600 0.071 0.000 1.577 150 M HN 1.060 nan 8.290 nan 0.000 0.455 151 G N 2.332 111.165 108.800 0.055 0.000 2.340 151 G HA2 0.508 4.461 3.960 -0.012 0.000 0.298 151 G HA3 0.508 4.461 3.960 -0.012 0.000 0.298 151 G C -0.654 174.270 174.900 0.040 0.000 1.498 151 G CA 0.283 45.413 45.100 0.050 0.000 0.847 151 G HN 1.233 nan 8.290 nan 0.000 0.594 152 G N -1.036 107.761 108.800 -0.004 0.000 2.796 152 G HA2 0.540 4.493 3.960 -0.012 0.000 0.571 152 G HA3 0.540 4.493 3.960 -0.012 0.000 0.571 152 G C 0.012 174.889 174.900 -0.037 0.000 1.370 152 G CA 0.789 45.864 45.100 -0.042 0.000 0.856 152 G HN 2.797 nan 8.290 nan 0.000 0.538 153 A N -1.327 121.461 122.820 -0.053 0.000 2.547 153 A HA 0.754 5.067 4.320 -0.012 0.000 0.298 153 A C -0.109 177.442 177.584 -0.055 0.000 1.062 153 A CA 0.508 52.489 52.037 -0.093 0.000 0.748 153 A CB 0.521 19.457 19.000 -0.106 0.000 1.288 153 A HN 2.279 nan 8.150 nan 0.000 0.396 154 Y N 1.182 121.464 120.300 -0.030 0.000 2.475 154 Y HA 0.444 4.986 4.550 -0.014 0.000 0.289 154 Y C 1.183 177.069 175.900 -0.024 0.000 1.121 154 Y CA 0.734 58.815 58.100 -0.033 0.000 1.257 154 Y CB -0.402 38.044 38.460 -0.023 0.000 1.026 154 Y HN 0.661 nan 8.280 nan 0.000 0.555 155 G N 0.461 109.109 108.800 -0.254 0.000 3.380 155 G HA2 0.260 4.213 3.960 -0.012 0.000 0.188 155 G HA3 0.260 4.213 3.960 -0.012 0.000 0.188 155 G C -0.523 174.321 174.900 -0.093 0.000 1.892 155 G CA -0.149 44.867 45.100 -0.140 0.000 0.912 155 G HN 0.182 nan 8.290 nan 0.000 0.609 156 T N 0.365 114.860 114.554 -0.099 0.000 2.889 156 T HA 0.542 4.885 4.350 -0.012 0.000 0.291 156 T C 0.686 175.340 174.700 -0.076 0.000 0.995 156 T CA 0.200 62.258 62.100 -0.070 0.000 1.092 156 T CB 1.289 70.123 68.868 -0.057 0.000 0.954 156 T HN 0.578 nan 8.240 nan 0.000 0.506 157 G N 1.423 110.184 108.800 -0.064 0.000 2.531 157 G HA2 0.346 4.299 3.960 -0.012 0.000 0.281 157 G HA3 0.346 4.299 3.960 -0.012 0.000 0.281 157 G C 0.689 175.566 174.900 -0.037 0.000 1.382 157 G CA -0.593 44.475 45.100 -0.055 0.000 1.045 157 G HN 0.700 nan 8.290 nan 0.000 0.533 158 N N -2.054 116.644 118.700 -0.004 0.000 2.672 158 N HA 0.083 4.816 4.740 -0.012 0.000 0.229 158 N C 1.575 177.088 175.510 0.006 0.000 1.043 158 N CA 0.204 53.261 53.050 0.011 0.000 0.932 158 N CB -0.315 38.194 38.487 0.037 0.000 1.500 158 N HN 0.339 nan 8.380 nan 0.000 0.445 159 F N 1.991 121.898 119.950 -0.071 0.000 2.171 159 F HA 0.058 4.577 4.527 -0.014 0.000 0.300 159 F C 0.974 176.622 175.800 -0.253 0.000 1.090 159 F CA 1.538 59.483 58.000 -0.093 0.000 1.293 159 F CB -0.032 38.976 39.000 0.013 0.000 1.013 159 F HN 0.276 nan 8.300 nan 0.000 0.486 160 T N -4.442 109.997 114.554 -0.192 0.000 2.887 160 T HA 0.365 4.708 4.350 -0.012 0.000 0.292 160 T C -2.067 172.544 174.700 -0.148 0.000 1.087 160 T CA -1.914 60.039 62.100 -0.244 0.000 1.009 160 T CB 1.492 70.119 68.868 -0.401 0.000 1.203 160 T HN -0.355 nan 8.240 nan 0.000 0.518 161 P HA 0.003 nan 4.420 nan 0.000 0.219 161 P C 1.318 178.577 177.300 -0.068 0.000 1.146 161 P CA 0.902 63.958 63.100 -0.074 0.000 0.808 161 P CB 0.082 31.750 31.700 -0.053 0.000 0.779 162 S N -1.927 113.724 115.700 -0.082 0.000 2.475 162 S HA 0.339 4.802 4.470 -0.012 0.000 0.224 162 S C 0.884 175.439 174.600 -0.074 0.000 1.042 162 S CA 0.159 58.322 58.200 -0.061 0.000 0.935 162 S CB 0.090 63.271 63.200 -0.032 0.000 0.801 162 S HN 0.097 nan 8.310 nan 0.000 0.509 163 A N 1.322 124.071 122.820 -0.119 0.000 2.386 163 A HA 0.635 4.948 4.320 -0.012 0.000 0.311 163 A C -0.492 177.053 177.584 -0.065 0.000 1.068 163 A CA -0.568 51.408 52.037 -0.102 0.000 0.743 163 A CB 1.151 20.091 19.000 -0.099 0.000 1.258 163 A HN 0.130 nan 8.150 nan 0.000 0.429 164 E N 1.824 122.012 120.200 -0.020 0.000 2.313 164 E HA 0.174 4.517 4.350 -0.012 0.000 0.272 164 E C 0.261 176.914 176.600 0.089 0.000 1.038 164 E CA -0.467 55.952 56.400 0.033 0.000 0.863 164 E CB 0.717 30.414 29.700 -0.005 0.000 1.060 164 E HN 0.600 nan 8.360 nan 0.000 0.402 165 F N 5.531 125.486 119.950 0.008 0.000 2.091 165 F HA -0.288 4.234 4.527 -0.007 0.000 0.299 165 F C 1.480 177.237 175.800 -0.071 0.000 1.103 165 F CA 2.052 60.031 58.000 -0.035 0.000 1.228 165 F CB -0.086 38.901 39.000 -0.021 0.000 0.984 165 F HN 0.482 nan 8.300 nan 0.000 0.477 166 N N 0.808 119.469 118.700 -0.065 0.000 2.149 166 N HA -0.183 4.550 4.740 -0.012 0.000 0.188 166 N C 1.881 177.259 175.510 -0.220 0.000 1.019 166 N CA 1.747 54.694 53.050 -0.171 0.000 0.857 166 N CB -0.383 38.114 38.487 0.017 0.000 0.997 166 N HN 0.314 nan 8.380 nan 0.000 0.426 167 I N -0.246 120.239 120.570 -0.142 0.000 2.333 167 I HA -0.107 4.057 4.170 -0.012 0.000 0.246 167 I C 1.965 177.954 176.117 -0.215 0.000 1.106 167 I CA 0.459 61.670 61.300 -0.148 0.000 1.411 167 I CB -1.283 36.645 38.000 -0.121 0.000 1.082 167 I HN -0.027 nan 8.210 nan 0.000 0.420 168 F N 2.388 122.114 119.950 -0.374 0.000 2.250 168 F HA -0.149 4.366 4.527 -0.021 0.000 0.301 168 F C 2.334 177.826 175.800 -0.514 0.000 1.077 168 F CA 1.198 58.941 58.000 -0.429 0.000 1.348 168 F CB -0.219 38.591 39.000 -0.317 0.000 1.040 168 F HN 0.042 nan 8.300 nan 0.000 0.509 169 A N -1.530 120.906 122.820 -0.640 0.000 2.123 169 A HA 0.031 4.344 4.320 -0.012 0.000 0.214 169 A C 0.310 177.605 177.584 -0.482 0.000 1.152 169 A CA 1.172 52.781 52.037 -0.713 0.000 0.728 169 A CB -0.191 18.234 19.000 -0.959 0.000 0.814 169 A HN 0.321 nan 8.150 nan 0.000 0.464 170 D N -2.166 117.995 120.400 -0.398 0.000 2.752 170 D HA 0.235 4.868 4.640 -0.012 0.000 0.242 170 D C -2.565 173.583 176.300 -0.253 0.000 1.295 170 D CA -1.093 52.741 54.000 -0.277 0.000 0.846 170 D CB 0.955 41.645 40.800 -0.183 0.000 1.454 170 D HN -0.075 nan 8.370 nan 0.000 0.535 171 P HA -0.066 nan 4.420 nan 0.000 0.217 171 P C 0.950 178.169 177.300 -0.135 0.000 1.150 171 P CA 1.015 63.929 63.100 -0.309 0.000 0.832 171 P CB 0.709 32.052 31.700 -0.594 0.000 0.787 172 E N -0.139 120.011 120.200 -0.083 0.000 2.047 172 E HA -0.101 4.243 4.350 -0.012 0.000 0.191 172 E C 2.189 178.779 176.600 -0.016 0.000 0.987 172 E CA 1.404 57.793 56.400 -0.019 0.000 0.799 172 E CB -1.284 28.418 29.700 0.003 0.000 0.752 172 E HN 0.076 nan 8.360 nan 0.000 0.449 173 A N 1.210 124.010 122.820 -0.034 0.000 1.917 173 A HA -0.231 4.082 4.320 -0.012 0.000 0.219 173 A C 2.386 179.978 177.584 0.014 0.000 1.182 173 A CA 2.271 54.297 52.037 -0.018 0.000 0.633 173 A CB -1.031 17.948 19.000 -0.036 0.000 0.819 173 A HN 0.298 nan 8.150 nan 0.000 0.448 174 A N -0.242 122.583 122.820 0.008 0.000 1.902 174 A HA -0.136 4.177 4.320 -0.012 0.000 0.217 174 A C 2.151 179.839 177.584 0.174 0.000 1.181 174 A CA 2.148 54.245 52.037 0.099 0.000 0.623 174 A CB -0.479 18.529 19.000 0.013 0.000 0.818 174 A HN 0.545 nan 8.150 nan 0.000 0.443 175 R N 0.014 120.554 120.500 0.067 0.000 2.103 175 R HA -0.130 4.203 4.340 -0.012 0.000 0.242 175 R C 1.740 178.100 176.300 0.100 0.000 1.142 175 R CA 2.286 58.432 56.100 0.078 0.000 0.960 175 R CB -1.170 29.151 30.300 0.034 0.000 0.858 175 R HN 0.240 nan 8.270 nan 0.000 0.439 176 V N -0.220 119.733 119.914 0.065 0.000 2.295 176 V HA -0.240 3.873 4.120 -0.012 0.000 0.246 176 V C 2.359 178.475 176.094 0.037 0.000 1.049 176 V CA 1.913 64.238 62.300 0.042 0.000 1.024 176 V CB -0.415 31.420 31.823 0.019 0.000 0.648 176 V HN 0.261 nan 8.190 nan 0.000 0.447 177 V N -0.866 119.073 119.914 0.040 0.000 2.332 177 V HA -0.270 3.843 4.120 -0.012 0.000 0.248 177 V C 2.150 178.168 176.094 -0.126 0.000 1.055 177 V CA 2.213 64.482 62.300 -0.052 0.000 1.038 177 V CB -0.808 30.968 31.823 -0.079 0.000 0.651 177 V HN 0.472 nan 8.190 nan 0.000 0.450 178 F N 0.992 120.920 119.950 -0.037 0.000 2.407 178 F HA -0.086 4.437 4.527 -0.007 0.000 0.299 178 F C 2.344 178.128 175.800 -0.027 0.000 1.097 178 F CA 1.461 59.434 58.000 -0.045 0.000 1.422 178 F CB -0.405 38.552 39.000 -0.071 0.000 1.067 178 F HN 0.306 nan 8.300 nan 0.000 0.539 179 T N -4.096 110.523 114.554 0.107 0.000 3.105 179 T HA 0.040 4.383 4.350 -0.012 0.000 0.253 179 T C 1.806 176.525 174.700 0.033 0.000 1.047 179 T CA 0.442 62.588 62.100 0.077 0.000 0.944 179 T CB -0.388 68.527 68.868 0.079 0.000 1.016 179 T HN 0.184 nan 8.240 nan 0.000 0.544 180 S N 1.163 116.860 115.700 -0.004 0.000 2.447 180 S HA 0.237 4.700 4.470 -0.012 0.000 0.233 180 S C 2.261 176.849 174.600 -0.020 0.000 1.006 180 S CA 0.810 58.997 58.200 -0.022 0.000 0.957 180 S CB -1.054 62.116 63.200 -0.051 0.000 0.773 180 S HN 1.286 nan 8.310 nan 0.000 0.507 181 G N 0.217 109.007 108.800 -0.018 0.000 2.184 181 G HA2 -0.263 3.690 3.960 -0.012 0.000 0.264 181 G HA3 -0.263 3.690 3.960 -0.012 0.000 0.264 181 G C 0.151 175.035 174.900 -0.026 0.000 0.975 181 G CA 0.205 45.300 45.100 -0.010 0.000 0.642 181 G HN 0.731 nan 8.290 nan 0.000 0.536 182 V N 2.160 122.045 119.914 -0.050 0.000 2.811 182 V HA 0.376 4.489 4.120 -0.012 0.000 0.302 182 V C -1.309 174.745 176.094 -0.067 0.000 1.063 182 V CA -1.048 61.218 62.300 -0.056 0.000 1.088 182 V CB 1.110 32.891 31.823 -0.070 0.000 0.982 182 V HN 0.147 nan 8.190 nan 0.000 0.485 183 P HA 0.198 nan 4.420 nan 0.000 0.263 183 P C -0.888 176.364 177.300 -0.079 0.000 1.195 183 P CA 0.347 63.419 63.100 -0.046 0.000 0.762 183 P CB 0.216 31.905 31.700 -0.019 0.000 0.799 184 L N 3.265 124.426 121.223 -0.104 0.000 2.362 184 L HA 0.603 4.936 4.340 -0.012 0.000 0.271 184 L C -0.411 176.385 176.870 -0.123 0.000 1.002 184 L CA -1.127 53.615 54.840 -0.162 0.000 0.818 184 L CB 2.223 44.103 42.059 -0.299 0.000 1.298 184 L HN 0.028 nan 8.230 nan 0.000 0.420 185 V N 3.316 123.143 119.914 -0.145 0.000 2.487 185 V HA 0.450 4.563 4.120 -0.012 0.000 0.298 185 V C -0.274 175.725 176.094 -0.159 0.000 1.028 185 V CA -0.405 61.781 62.300 -0.191 0.000 0.860 185 V CB 1.891 33.505 31.823 -0.349 0.000 0.991 185 V HN 0.785 nan 8.190 nan 0.000 0.427 186 M N 6.252 125.796 119.600 -0.093 0.000 2.114 186 M HA 0.544 5.017 4.480 -0.012 0.000 0.332 186 M C -1.120 175.162 176.300 -0.029 0.000 1.014 186 M CA -0.510 54.789 55.300 -0.003 0.000 0.956 186 M CB 1.282 33.968 32.600 0.142 0.000 1.551 186 M HN 0.495 nan 8.290 nan 0.000 0.427 187 M N 4.663 124.242 119.600 -0.035 0.000 2.261 187 M HA 0.337 4.810 4.480 -0.012 0.000 0.349 187 M C 0.335 176.649 176.300 0.024 0.000 1.305 187 M CA -0.093 55.195 55.300 -0.020 0.000 1.240 187 M CB -0.174 32.407 32.600 -0.032 0.000 1.394 187 M HN 0.822 nan 8.290 nan 0.000 0.438 188 G N 2.181 111.001 108.800 0.034 0.000 2.531 188 G HA2 0.570 4.524 3.960 -0.012 0.000 0.313 188 G HA3 0.570 4.524 3.960 -0.012 0.000 0.313 188 G C 0.882 175.787 174.900 0.008 0.000 1.238 188 G CA -0.773 44.341 45.100 0.022 0.000 0.994 188 G HN 0.734 nan 8.290 nan 0.000 0.493 189 L N -0.083 121.131 121.223 -0.015 0.000 2.187 189 L HA -0.106 4.227 4.340 -0.012 0.000 0.213 189 L C 2.260 179.097 176.870 -0.054 0.000 1.100 189 L CA 1.147 55.989 54.840 0.005 0.000 0.765 189 L CB -0.329 41.719 42.059 -0.019 0.000 0.904 189 L HN 0.531 nan 8.230 nan 0.000 0.437 190 D N 0.264 120.563 120.400 -0.169 0.000 2.149 190 D HA -0.214 4.419 4.640 -0.012 0.000 0.198 190 D C 2.169 178.416 176.300 -0.088 0.000 0.990 190 D CA 1.361 55.208 54.000 -0.255 0.000 0.839 190 D CB 0.093 40.489 40.800 -0.673 0.000 0.948 190 D HN 0.368 nan 8.370 nan 0.000 0.460 191 L N 0.883 122.087 121.223 -0.031 0.000 2.071 191 L HA -0.108 4.225 4.340 -0.012 0.000 0.201 191 L C 2.734 179.583 176.870 -0.035 0.000 1.076 191 L CA 1.559 56.394 54.840 -0.008 0.000 0.755 191 L CB -0.539 41.524 42.059 0.007 0.000 0.915 191 L HN 0.017 nan 8.230 nan 0.000 0.445 192 T N -3.041 111.507 114.554 -0.010 0.000 2.915 192 T HA -0.123 4.221 4.350 -0.012 0.000 0.269 192 T C 1.658 176.319 174.700 -0.065 0.000 1.071 192 T CA 1.267 63.350 62.100 -0.029 0.000 1.132 192 T CB -0.631 68.327 68.868 0.149 0.000 0.878 192 T HN 0.283 nan 8.240 nan 0.000 0.479 193 N N 1.828 120.533 118.700 0.008 0.000 2.364 193 N HA -0.041 4.692 4.740 -0.012 0.000 0.183 193 N C 1.920 177.424 175.510 -0.010 0.000 1.022 193 N CA 0.864 53.916 53.050 0.003 0.000 0.883 193 N CB -0.362 38.142 38.487 0.029 0.000 0.965 193 N HN 0.666 nan 8.380 nan 0.000 0.438 194 Q N -0.550 119.239 119.800 -0.018 0.000 2.364 194 Q HA -0.028 4.305 4.340 -0.012 0.000 0.207 194 Q C 0.701 176.715 176.000 0.023 0.000 0.970 194 Q CA 1.117 56.924 55.803 0.006 0.000 0.888 194 Q CB -0.061 28.676 28.738 -0.001 0.000 0.951 194 Q HN 0.391 nan 8.270 nan 0.000 0.469 195 T N -1.531 112.998 114.554 -0.041 0.000 3.341 195 T HA 0.316 4.659 4.350 -0.012 0.000 0.234 195 T C 0.334 175.185 174.700 0.252 0.000 0.890 195 T CA -0.702 61.404 62.100 0.010 0.000 0.952 195 T CB -0.788 67.894 68.868 -0.311 0.000 1.146 195 T HN 0.033 nan 8.240 nan 0.000 0.591 196 V N -0.583 119.472 119.914 0.235 0.000 2.673 196 V HA 0.269 4.382 4.120 -0.012 0.000 0.303 196 V C 0.869 177.154 176.094 0.317 0.000 1.046 196 V CA -1.437 60.987 62.300 0.206 0.000 1.126 196 V CB -0.128 31.761 31.823 0.110 0.000 0.934 196 V HN 0.685 nan 8.190 nan 0.000 0.487 197 C N 7.271 126.695 119.300 0.207 0.000 2.206 197 C HA 0.661 5.114 4.460 -0.012 0.000 0.324 197 C C 0.974 175.957 174.990 -0.012 0.000 1.120 197 C CA 0.258 59.328 59.018 0.087 0.000 1.546 197 C CB -1.134 26.703 27.740 0.160 0.000 2.023 197 C HN 1.236 nan 8.230 nan 0.000 0.448 198 T N 3.935 118.450 114.554 -0.065 0.000 2.899 198 T HA 0.401 4.744 4.350 -0.012 0.000 0.284 198 T C -1.471 173.181 174.700 -0.081 0.000 1.004 198 T CA -1.308 60.758 62.100 -0.057 0.000 1.043 198 T CB 1.164 70.004 68.868 -0.047 0.000 1.013 198 T HN 0.358 nan 8.240 nan 0.000 0.518 199 P HA -0.210 nan 4.420 nan 0.000 0.219 199 P C 1.263 178.517 177.300 -0.077 0.000 1.153 199 P CA 1.565 64.633 63.100 -0.053 0.000 0.865 199 P CB -0.044 31.631 31.700 -0.041 0.000 0.788 200 D N -1.555 118.786 120.400 -0.098 0.000 2.347 200 D HA -0.046 4.587 4.640 -0.012 0.000 0.213 200 D C 1.516 177.701 176.300 -0.191 0.000 0.985 200 D CA 0.613 54.543 54.000 -0.118 0.000 0.879 200 D CB -0.436 40.307 40.800 -0.096 0.000 0.919 200 D HN 0.083 nan 8.370 nan 0.000 0.526 201 V N 1.306 121.061 119.914 -0.265 0.000 2.407 201 V HA -0.152 3.961 4.120 -0.012 0.000 0.245 201 V C 2.695 178.594 176.094 -0.325 0.000 1.041 201 V CA 0.774 62.799 62.300 -0.459 0.000 1.040 201 V CB -0.356 30.985 31.823 -0.803 0.000 0.671 201 V HN 0.146 nan 8.190 nan 0.000 0.455 202 I N 0.931 121.426 120.570 -0.124 0.000 2.179 202 I HA -0.230 3.933 4.170 -0.012 0.000 0.242 202 I C 2.711 178.784 176.117 -0.074 0.000 1.088 202 I CA 1.587 62.899 61.300 0.019 0.000 1.357 202 I CB -0.614 37.429 38.000 0.071 0.000 1.051 202 I HN 0.284 nan 8.210 nan 0.000 0.409 203 A N 0.849 123.614 122.820 -0.092 0.000 1.933 203 A HA -0.245 4.068 4.320 -0.012 0.000 0.218 203 A C 2.446 179.961 177.584 -0.116 0.000 1.175 203 A CA 1.758 53.744 52.037 -0.085 0.000 0.628 203 A CB -0.679 18.277 19.000 -0.074 0.000 0.814 203 A HN 0.393 nan 8.150 nan 0.000 0.444 204 R N -1.206 119.196 120.500 -0.164 0.000 2.096 204 R HA -0.140 4.194 4.340 -0.012 0.000 0.235 204 R C 1.864 178.040 176.300 -0.206 0.000 1.127 204 R CA 1.879 57.871 56.100 -0.179 0.000 0.968 204 R CB -0.248 29.918 30.300 -0.223 0.000 0.861 204 R HN 0.400 nan 8.270 nan 0.000 0.440 205 M N 0.586 120.013 119.600 -0.289 0.000 2.193 205 M HA -0.054 4.419 4.480 -0.012 0.000 0.265 205 M C 1.851 178.046 176.300 -0.175 0.000 1.071 205 M CA 1.488 56.583 55.300 -0.341 0.000 1.140 205 M CB -0.912 31.250 32.600 -0.730 0.000 1.369 205 M HN 0.176 nan 8.290 nan 0.000 0.423 206 E N 0.112 120.245 120.200 -0.112 0.000 2.114 206 E HA -0.268 4.075 4.350 -0.012 0.000 0.199 206 E C 2.164 178.729 176.600 -0.060 0.000 1.008 206 E CA 1.572 57.937 56.400 -0.058 0.000 0.810 206 E CB -0.308 29.368 29.700 -0.040 0.000 0.739 206 E HN 0.415 nan 8.360 nan 0.000 0.456 207 R N 0.594 121.050 120.500 -0.073 0.000 2.081 207 R HA -0.118 4.215 4.340 -0.012 0.000 0.235 207 R C 2.253 178.519 176.300 -0.056 0.000 1.131 207 R CA 1.281 57.344 56.100 -0.060 0.000 0.960 207 R CB -0.186 30.075 30.300 -0.066 0.000 0.856 207 R HN 0.155 nan 8.270 nan 0.000 0.436 208 A N 0.362 123.138 122.820 -0.073 0.000 1.972 208 A HA 0.109 4.422 4.320 -0.012 0.000 0.219 208 A C 1.354 178.917 177.584 -0.036 0.000 1.169 208 A CA 1.391 53.393 52.037 -0.058 0.000 0.635 208 A CB -0.964 17.988 19.000 -0.079 0.000 0.810 208 A HN 0.709 nan 8.150 nan 0.000 0.446 209 G N -1.907 106.870 108.800 -0.039 0.000 2.569 209 G HA2 0.279 4.232 3.960 -0.012 0.000 0.259 209 G HA3 0.279 4.232 3.960 -0.012 0.000 0.259 209 G C 1.240 176.139 174.900 -0.001 0.000 1.263 209 G CA 0.567 45.656 45.100 -0.020 0.000 0.928 209 G HN 2.534 nan 8.290 nan 0.000 0.572 210 G N -1.982 106.824 108.800 0.009 0.000 2.804 210 G HA2 0.172 4.125 3.960 -0.012 0.000 0.230 210 G HA3 0.172 4.125 3.960 -0.012 0.000 0.230 210 G C -0.893 174.019 174.900 0.020 0.000 1.386 210 G CA 0.702 45.819 45.100 0.030 0.000 0.875 210 G HN 1.234 nan 8.290 nan 0.000 0.557 211 P HA 0.086 nan 4.420 nan 0.000 0.219 211 P C 2.063 179.324 177.300 -0.064 0.000 1.150 211 P CA 2.727 65.825 63.100 -0.004 0.000 0.814 211 P CB -0.099 31.614 31.700 0.022 0.000 0.787 212 A N 0.065 122.814 122.820 -0.118 0.000 1.929 212 A HA 0.042 4.355 4.320 -0.012 0.000 0.216 212 A C 2.479 180.049 177.584 -0.023 0.000 1.176 212 A CA 1.731 53.652 52.037 -0.193 0.000 0.628 212 A CB -1.825 16.941 19.000 -0.391 0.000 0.816 212 A HN 0.264 nan 8.150 nan 0.000 0.444 213 G N -0.404 108.390 108.800 -0.010 0.000 2.432 213 G HA2 -0.176 3.777 3.960 -0.012 0.000 0.219 213 G HA3 -0.176 3.777 3.960 -0.012 0.000 0.219 213 G C 1.411 176.333 174.900 0.036 0.000 1.135 213 G CA 1.019 46.114 45.100 -0.007 0.000 0.767 213 G HN 0.648 nan 8.290 nan 0.000 0.550 214 E N -0.575 119.634 120.200 0.014 0.000 2.112 214 E HA 0.025 4.368 4.350 -0.012 0.000 0.190 214 E C 2.318 178.926 176.600 0.013 0.000 0.979 214 E CA 0.226 56.630 56.400 0.007 0.000 0.814 214 E CB -0.081 29.608 29.700 -0.017 0.000 0.762 214 E HN 0.322 nan 8.360 nan 0.000 0.460 215 L N 0.356 121.586 121.223 0.010 0.000 2.027 215 L HA -0.116 4.217 4.340 -0.012 0.000 0.206 215 L C 2.049 178.959 176.870 0.067 0.000 1.074 215 L CA 1.481 56.324 54.840 0.005 0.000 0.745 215 L CB -0.411 41.646 42.059 -0.005 0.000 0.898 215 L HN 0.091 nan 8.230 nan 0.000 0.433 216 F N -0.868 119.059 119.950 -0.038 0.000 2.161 216 F HA -0.290 4.230 4.527 -0.011 0.000 0.300 216 F C 2.752 178.541 175.800 -0.017 0.000 1.089 216 F CA 1.785 59.776 58.000 -0.014 0.000 1.282 216 F CB -0.230 38.757 39.000 -0.021 0.000 1.010 216 F HN 0.233 nan 8.300 nan 0.000 0.485 217 S N -0.309 115.547 115.700 0.260 0.000 2.371 217 S HA -0.108 4.355 4.470 -0.012 0.000 0.224 217 S C 0.783 175.405 174.600 0.037 0.000 1.029 217 S CA 0.758 59.047 58.200 0.147 0.000 0.978 217 S CB -0.586 62.665 63.200 0.084 0.000 0.833 217 S HN 0.306 nan 8.310 nan 0.000 0.466 238 V N -1.880 117.935 119.914 -0.165 0.000 2.260 238 V HA 0.373 4.486 4.120 -0.012 0.000 0.263 238 V C 0.936 177.004 176.094 -0.044 0.000 1.036 238 V CA -0.292 62.002 62.300 -0.010 0.000 0.874 238 V CB 0.040 32.007 31.823 0.240 0.000 1.116 238 V HN 0.605 nan 8.190 nan 0.000 0.454 239 H N 1.178 120.278 119.070 0.050 0.000 2.270 239 H HA -0.096 4.454 4.556 -0.010 0.000 0.299 239 H C 1.337 176.675 175.328 0.017 0.000 1.077 239 H CA 2.497 58.553 56.048 0.014 0.000 1.294 239 H CB 0.125 29.905 29.762 0.030 0.000 1.371 239 H HN 0.570 nan 8.280 nan 0.000 0.491 240 D N 0.755 121.273 120.400 0.197 0.000 2.178 240 D HA -0.034 4.599 4.640 -0.012 0.000 0.202 240 D C 2.238 178.615 176.300 0.129 0.000 0.974 240 D CA 0.891 54.976 54.000 0.141 0.000 0.841 240 D CB -0.375 40.505 40.800 0.133 0.000 0.953 240 D HN 0.313 nan 8.370 nan 0.000 0.478 241 A N 0.842 123.757 122.820 0.158 0.000 2.024 241 A HA -0.178 4.135 4.320 -0.012 0.000 0.220 241 A C 2.304 180.014 177.584 0.211 0.000 1.164 241 A CA 2.249 54.416 52.037 0.216 0.000 0.643 241 A CB -1.026 18.167 19.000 0.322 0.000 0.806 241 A HN 0.387 nan 8.150 nan 0.000 0.451 242 T N -3.369 111.208 114.554 0.039 0.000 2.881 242 T HA -0.189 4.155 4.350 -0.012 0.000 0.270 242 T C 1.768 176.526 174.700 0.096 0.000 1.068 242 T CA 1.516 63.566 62.100 -0.084 0.000 1.131 242 T CB -1.153 67.575 68.868 -0.234 0.000 0.871 242 T HN 0.423 nan 8.240 nan 0.000 0.479 243 C N 1.055 120.418 119.300 0.105 0.000 2.446 243 C HA 0.126 4.579 4.460 -0.012 0.000 0.277 243 C C 2.715 177.817 174.990 0.187 0.000 1.275 243 C CA -0.138 58.959 59.018 0.131 0.000 1.727 243 C CB -1.118 26.675 27.740 0.089 0.000 2.010 243 C HN 0.513 nan 8.230 nan 0.000 0.486 244 I N 1.740 122.408 120.570 0.165 0.000 2.142 244 I HA -0.081 4.082 4.170 -0.012 0.000 0.240 244 I C 2.795 179.010 176.117 0.163 0.000 1.078 244 I CA 2.095 63.484 61.300 0.148 0.000 1.343 244 I CB -2.200 35.878 38.000 0.129 0.000 1.046 244 I HN 0.372 nan 8.210 nan 0.000 0.405 245 G N 0.367 109.294 108.800 0.212 0.000 2.624 245 G HA2 -0.387 3.566 3.960 -0.012 0.000 0.221 245 G HA3 -0.387 3.566 3.960 -0.012 0.000 0.221 245 G C 1.830 177.000 174.900 0.450 0.000 1.169 245 G CA 1.451 46.730 45.100 0.298 0.000 0.771 245 G HN 0.439 nan 8.290 nan 0.000 0.598 246 Y N 0.868 121.317 120.300 0.250 0.000 2.274 246 Y HA 0.044 4.588 4.550 -0.010 0.000 0.290 246 Y C 2.573 178.537 175.900 0.107 0.000 1.145 246 Y CA 1.356 59.557 58.100 0.168 0.000 1.203 246 Y CB -0.094 38.421 38.460 0.091 0.000 0.984 246 Y HN 0.156 nan 8.280 nan 0.000 0.533 247 L N -0.810 120.505 121.223 0.152 0.000 2.095 247 L HA -0.161 4.173 4.340 -0.012 0.000 0.204 247 L C 2.308 179.171 176.870 -0.011 0.000 1.080 247 L CA 1.015 55.885 54.840 0.051 0.000 0.759 247 L CB -0.432 41.695 42.059 0.113 0.000 0.914 247 L HN 0.210 nan 8.230 nan 0.000 0.439 248 I N -0.172 120.400 120.570 0.004 0.000 2.163 248 I HA -0.267 3.897 4.170 -0.012 0.000 0.243 248 I C 0.645 176.769 176.117 0.012 0.000 1.085 248 I CA 1.236 62.496 61.300 -0.066 0.000 1.347 248 I CB -0.054 37.793 38.000 -0.255 0.000 1.044 248 I HN 0.316 nan 8.210 nan 0.000 0.408 249 N N -0.598 118.138 118.700 0.062 0.000 2.875 249 N HA 0.134 4.867 4.740 -0.012 0.000 0.253 249 N C -2.190 173.135 175.510 -0.309 0.000 1.296 249 N CA -1.280 51.727 53.050 -0.072 0.000 0.816 249 N CB 1.122 39.621 38.487 0.020 0.000 1.504 249 N HN -0.229 nan 8.380 nan 0.000 0.582 250 P HA -0.021 nan 4.420 nan 0.000 0.225 250 P C 0.065 177.111 177.300 -0.424 0.000 1.148 250 P CA 0.884 63.585 63.100 -0.664 0.000 0.779 250 P CB 0.501 31.756 31.700 -0.741 0.000 0.780 251 D N -0.162 119.981 120.400 -0.429 0.000 2.347 251 D HA -0.017 4.616 4.640 -0.012 0.000 0.215 251 D C 2.151 178.128 176.300 -0.537 0.000 0.976 251 D CA 0.901 54.675 54.000 -0.377 0.000 0.884 251 D CB -0.718 39.905 40.800 -0.296 0.000 0.915 251 D HN 0.222 nan 8.370 nan 0.000 0.526 252 G N 0.216 108.405 108.800 -1.019 0.000 2.534 252 G HA2 0.005 3.958 3.960 -0.012 0.000 0.217 252 G HA3 0.005 3.958 3.960 -0.012 0.000 0.217 252 G C 0.768 175.409 174.900 -0.432 0.000 1.128 252 G CA 0.061 44.406 45.100 -1.258 0.000 0.784 252 G HN 0.211 nan 8.290 nan 0.000 0.542 253 I N 0.230 120.651 120.570 -0.248 0.000 2.389 253 I HA 0.277 4.440 4.170 -0.012 0.000 0.288 253 I C -0.244 175.891 176.117 0.030 0.000 0.999 253 I CA -0.792 60.517 61.300 0.015 0.000 1.129 253 I CB 2.269 40.395 38.000 0.211 0.000 1.288 253 I HN -0.166 nan 8.210 nan 0.000 0.444 254 K N 5.421 125.838 120.400 0.028 0.000 2.258 254 K HA 0.455 4.768 4.320 -0.012 0.000 0.284 254 K C -0.328 176.303 176.600 0.051 0.000 1.051 254 K CA -0.221 56.084 56.287 0.030 0.000 0.923 254 K CB 0.929 33.440 32.500 0.018 0.000 1.046 254 K HN 0.750 nan 8.250 nan 0.000 0.474 255 T N 0.645 115.230 114.554 0.053 0.000 2.924 255 T HA 0.308 4.651 4.350 -0.012 0.000 0.291 255 T C -0.844 173.865 174.700 0.015 0.000 1.045 255 T CA -0.914 61.209 62.100 0.038 0.000 1.015 255 T CB 1.734 70.628 68.868 0.043 0.000 1.103 255 T HN 0.615 nan 8.240 nan 0.000 0.496 256 Q N 0.584 120.380 119.800 -0.006 0.000 2.337 256 Q HA 0.306 4.639 4.340 -0.012 0.000 0.270 256 Q C -1.018 174.969 176.000 -0.021 0.000 1.043 256 Q CA -0.534 55.254 55.803 -0.024 0.000 0.794 256 Q CB 1.928 30.629 28.738 -0.063 0.000 1.281 256 Q HN 0.756 nan 8.270 nan 0.000 0.446 257 E N 3.462 123.658 120.200 -0.007 0.000 2.344 257 E HA 0.244 4.587 4.350 -0.012 0.000 0.270 257 E C -0.575 176.030 176.600 0.007 0.000 1.021 257 E CA 0.507 56.911 56.400 0.006 0.000 0.887 257 E CB 0.901 30.611 29.700 0.015 0.000 0.997 257 E HN 0.470 nan 8.360 nan 0.000 0.429 258 M N 2.148 121.763 119.600 0.024 0.000 2.531 258 M HA 0.193 4.666 4.480 -0.012 0.000 0.286 258 M C -1.234 175.124 176.300 0.097 0.000 1.232 258 M CA -1.044 54.279 55.300 0.039 0.000 0.877 258 M CB 1.943 34.537 32.600 -0.010 0.000 1.726 258 M HN 0.494 nan 8.290 nan 0.000 0.463 259 Y N 2.104 122.411 120.300 0.013 0.000 2.436 259 Y HA 0.505 5.046 4.550 -0.015 0.000 0.343 259 Y C -1.261 174.661 175.900 0.037 0.000 1.008 259 Y CA -0.335 57.783 58.100 0.029 0.000 1.241 259 Y CB 0.486 38.957 38.460 0.018 0.000 1.153 259 Y HN 0.351 nan 8.280 nan 0.000 0.521 260 V N 6.879 126.503 119.914 -0.483 0.000 2.513 260 V HA 0.395 4.508 4.120 -0.012 0.000 0.299 260 V C -0.505 175.201 176.094 -0.645 0.000 1.035 260 V CA -1.022 61.017 62.300 -0.435 0.000 0.889 260 V CB 1.660 33.426 31.823 -0.094 0.000 0.988 260 V HN 0.765 nan 8.190 nan 0.000 0.440 261 E N 2.378 122.263 120.200 -0.525 0.000 2.248 261 E HA 0.584 4.927 4.350 -0.012 0.000 0.267 261 E C -1.627 174.801 176.600 -0.287 0.000 0.877 261 E CA -0.607 55.585 56.400 -0.346 0.000 0.759 261 E CB 2.452 32.023 29.700 -0.216 0.000 1.182 261 E HN 0.484 nan 8.360 nan 0.000 0.418 262 V N 3.660 123.426 119.914 -0.248 0.000 2.406 262 V HA 0.097 4.210 4.120 -0.012 0.000 0.272 262 V C 0.021 176.053 176.094 -0.103 0.000 1.043 262 V CA -0.508 61.650 62.300 -0.237 0.000 0.915 262 V CB 1.252 32.930 31.823 -0.243 0.000 0.988 262 V HN 0.648 nan 8.190 nan 0.000 0.466 263 D N 3.833 124.187 120.400 -0.077 0.000 2.325 263 D HA 0.209 4.842 4.640 -0.012 0.000 0.251 263 D C 0.589 176.927 176.300 0.064 0.000 1.196 263 D CA -0.130 53.873 54.000 0.006 0.000 0.866 263 D CB 1.832 42.647 40.800 0.025 0.000 1.101 263 D HN 0.435 nan 8.370 nan 0.000 0.476 264 V N 0.966 120.950 119.914 0.117 0.000 3.319 264 V HA 0.330 4.444 4.120 -0.012 0.000 0.317 264 V C 0.304 176.560 176.094 0.270 0.000 1.411 264 V CA -0.745 61.702 62.300 0.246 0.000 1.112 264 V CB -1.027 30.890 31.823 0.156 0.000 1.031 264 V HN 0.263 nan 8.190 nan 0.000 0.448 265 N N 3.028 121.834 118.700 0.177 0.000 2.468 265 N HA 0.256 4.989 4.740 -0.012 0.000 0.265 265 N C 0.571 176.081 175.510 -0.001 0.000 1.199 265 N CA 0.531 53.623 53.050 0.071 0.000 0.928 265 N CB 0.720 39.238 38.487 0.053 0.000 1.059 265 N HN 0.672 nan 8.380 nan 0.000 0.467 266 S N 1.641 117.188 115.700 -0.256 0.000 2.563 266 S HA 0.496 4.959 4.470 -0.012 0.000 0.284 266 S C 0.887 175.420 174.600 -0.112 0.000 1.331 266 S CA -0.036 57.931 58.200 -0.389 0.000 1.047 266 S CB 0.717 63.712 63.200 -0.342 0.000 0.859 266 S HN 0.906 nan 8.310 nan 0.000 0.514 267 G N 1.885 110.660 108.800 -0.042 0.000 2.331 267 G HA2 0.050 4.003 3.960 -0.012 0.000 0.479 267 G HA3 0.050 4.003 3.960 -0.012 0.000 0.479 267 G C -2.462 172.496 174.900 0.097 0.000 1.262 267 G CA -0.340 44.778 45.100 0.031 0.000 1.029 267 G HN 0.607 nan 8.290 nan 0.000 0.487 268 P HA 0.156 nan 4.420 nan 0.000 0.230 268 P C 1.068 178.413 177.300 0.076 0.000 1.158 268 P CA 1.512 64.651 63.100 0.066 0.000 0.769 268 P CB -0.003 31.718 31.700 0.035 0.000 0.807 269 C N -2.996 116.368 119.300 0.106 0.000 3.255 269 C HA 0.246 4.699 4.460 -0.012 0.000 0.282 269 C C 0.615 175.708 174.990 0.171 0.000 1.441 269 C CA -0.789 58.287 59.018 0.097 0.000 1.785 269 C CB -1.938 25.837 27.740 0.058 0.000 2.583 269 C HN 0.134 nan 8.230 nan 0.000 0.615 270 Y N 2.225 122.580 120.300 0.092 0.000 2.852 270 Y HA 0.337 4.891 4.550 0.007 0.000 0.343 270 Y C 1.348 177.372 175.900 0.207 0.000 1.280 270 Y CA 1.598 59.777 58.100 0.132 0.000 1.604 270 Y CB -0.222 38.347 38.460 0.181 0.000 1.216 270 Y HN 0.589 nan 8.280 nan 0.000 0.541 271 G N 4.550 113.272 108.800 -0.129 0.000 2.143 271 G HA2 -0.329 3.624 3.960 -0.012 0.000 0.248 271 G HA3 -0.329 3.624 3.960 -0.012 0.000 0.248 271 G C 0.453 175.305 174.900 -0.081 0.000 0.991 271 G CA 0.124 45.118 45.100 -0.176 0.000 0.689 271 G HN 0.821 nan 8.290 nan 0.000 0.522 272 R N 1.158 121.630 120.500 -0.047 0.000 2.491 272 R HA 0.457 4.790 4.340 -0.012 0.000 0.283 272 R C 0.861 177.072 176.300 -0.147 0.000 1.072 272 R CA 0.553 56.609 56.100 -0.074 0.000 1.048 272 R CB 0.282 30.561 30.300 -0.035 0.000 0.983 272 R HN 0.320 nan 8.270 nan 0.000 0.450 273 T N 1.093 115.535 114.554 -0.187 0.000 2.727 273 T HA 0.270 4.613 4.350 -0.012 0.000 0.298 273 T C -0.014 174.582 174.700 -0.174 0.000 0.942 273 T CA -0.884 61.043 62.100 -0.288 0.000 0.997 273 T CB 1.109 69.758 68.868 -0.364 0.000 0.917 273 T HN 0.212 nan 8.240 nan 0.000 0.487 274 V N 4.307 124.120 119.914 -0.170 0.000 2.389 274 V HA 0.227 4.340 4.120 -0.012 0.000 0.264 274 V C 0.433 176.464 176.094 -0.104 0.000 1.049 274 V CA -0.859 61.386 62.300 -0.092 0.000 0.932 274 V CB -0.361 31.425 31.823 -0.062 0.000 1.011 274 V HN 1.083 nan 8.190 nan 0.000 0.475 275 C N 3.672 122.948 119.300 -0.040 0.000 2.303 275 C HA 0.380 4.833 4.460 -0.012 0.000 0.326 275 C C 0.608 175.589 174.990 -0.016 0.000 1.285 275 C CA -0.829 58.167 59.018 -0.038 0.000 1.675 275 C CB 0.796 28.538 27.740 0.003 0.000 2.289 275 C HN 0.818 nan 8.230 nan 0.000 0.512 276 D N 1.732 122.136 120.400 0.006 0.000 2.631 276 D HA 0.087 4.720 4.640 -0.012 0.000 0.227 276 D C 1.292 177.591 176.300 -0.002 0.000 1.146 276 D CA 0.106 54.134 54.000 0.046 0.000 1.009 276 D CB 0.052 40.944 40.800 0.155 0.000 1.057 276 D HN 0.615 nan 8.370 nan 0.000 0.509 277 E N 0.927 121.093 120.200 -0.057 0.000 2.086 277 E HA -0.207 4.136 4.350 -0.012 0.000 0.205 277 E C 1.315 177.880 176.600 -0.059 0.000 1.027 277 E CA 1.144 57.479 56.400 -0.109 0.000 0.830 277 E CB 0.198 29.817 29.700 -0.135 0.000 0.751 277 E HN 0.539 nan 8.360 nan 0.000 0.456 278 L N -1.021 120.186 121.223 -0.027 0.000 2.607 278 L HA 0.205 4.538 4.340 -0.012 0.000 0.228 278 L C 1.243 178.111 176.870 -0.003 0.000 1.123 278 L CA 0.238 55.068 54.840 -0.016 0.000 0.890 278 L CB 0.294 42.348 42.059 -0.009 0.000 1.103 278 L HN 0.282 nan 8.230 nan 0.000 0.468 279 G N 0.900 109.705 108.800 0.009 0.000 2.176 279 G HA2 -0.286 3.668 3.960 -0.012 0.000 0.252 279 G HA3 -0.286 3.668 3.960 -0.012 0.000 0.252 279 G C 0.852 175.757 174.900 0.010 0.000 1.024 279 G CA 0.500 45.610 45.100 0.016 0.000 0.755 279 G HN 0.295 nan 8.290 nan 0.000 0.507 280 V N -2.365 117.557 119.914 0.014 0.000 2.970 280 V HA 0.197 4.310 4.120 -0.012 0.000 0.260 280 V C 2.396 178.490 176.094 -0.000 0.000 1.100 280 V CA 1.890 64.194 62.300 0.007 0.000 1.122 280 V CB -0.399 31.430 31.823 0.011 0.000 0.721 280 V HN 0.434 nan 8.190 nan 0.000 0.483 281 L N 1.276 122.499 121.223 0.001 0.000 2.492 281 L HA 0.403 4.736 4.340 -0.012 0.000 0.223 281 L C 1.940 178.764 176.870 -0.076 0.000 1.132 281 L CA 0.726 55.546 54.840 -0.033 0.000 0.850 281 L CB -0.862 41.176 42.059 -0.034 0.000 0.966 281 L HN 0.573 nan 8.230 nan 0.000 0.454 282 G N 1.368 110.131 108.800 -0.061 0.000 2.273 282 G HA2 -0.280 3.673 3.960 -0.012 0.000 0.280 282 G HA3 -0.280 3.673 3.960 -0.012 0.000 0.280 282 G C 0.075 174.904 174.900 -0.119 0.000 1.047 282 G CA 0.233 45.291 45.100 -0.069 0.000 0.869 282 G HN 0.381 nan 8.290 nan 0.000 0.502 283 K N 0.597 120.883 120.400 -0.189 0.000 2.207 283 K HA 0.485 4.799 4.320 -0.012 0.000 0.255 283 K C -2.213 174.295 176.600 -0.152 0.000 0.941 283 K CA -1.832 54.273 56.287 -0.304 0.000 0.825 283 K CB 2.194 34.197 32.500 -0.829 0.000 1.119 283 K HN 0.077 nan 8.250 nan 0.000 0.430 284 P HA 0.037 nan 4.420 nan 0.000 0.271 284 P C -0.639 176.722 177.300 0.101 0.000 1.216 284 P CA -0.298 62.807 63.100 0.008 0.000 0.776 284 P CB 0.587 32.291 31.700 0.006 0.000 0.881 285 A N 3.169 126.051 122.820 0.103 0.000 2.520 285 A HA 0.068 4.381 4.320 -0.012 0.000 0.235 285 A C 1.028 178.691 177.584 0.132 0.000 1.065 285 A CA 0.091 52.210 52.037 0.135 0.000 0.764 285 A CB -0.411 18.634 19.000 0.075 0.000 1.002 285 A HN 0.737 nan 8.150 nan 0.000 0.502 286 N N -0.631 118.152 118.700 0.138 0.000 2.143 286 N HA 0.151 4.884 4.740 -0.012 0.000 0.222 286 N C -0.565 174.968 175.510 0.038 0.000 1.264 286 N CA 0.295 53.400 53.050 0.092 0.000 0.897 286 N CB 0.656 39.220 38.487 0.128 0.000 1.092 286 N HN 0.345 nan 8.380 nan 0.000 0.516 287 T N 0.120 114.702 114.554 0.046 0.000 2.952 287 T HA 0.350 4.693 4.350 -0.012 0.000 0.305 287 T C -1.052 173.658 174.700 0.016 0.000 1.064 287 T CA -0.775 61.341 62.100 0.026 0.000 1.008 287 T CB 2.282 71.212 68.868 0.102 0.000 1.078 287 T HN -0.040 nan 8.240 nan 0.000 0.459 288 K N 2.186 122.579 120.400 -0.011 0.000 2.285 288 K HA 0.538 4.851 4.320 -0.012 0.000 0.286 288 K C -0.629 175.953 176.600 -0.031 0.000 1.072 288 K CA -0.576 55.701 56.287 -0.017 0.000 0.913 288 K CB 0.961 33.449 32.500 -0.019 0.000 1.067 288 K HN 0.287 nan 8.250 nan 0.000 0.479 289 V N 2.455 122.366 119.914 -0.005 0.000 2.394 289 V HA 0.256 4.369 4.120 -0.012 0.000 0.282 289 V C 0.781 176.895 176.094 0.034 0.000 1.031 289 V CA -1.012 61.303 62.300 0.026 0.000 0.881 289 V CB 1.510 33.357 31.823 0.039 0.000 0.982 289 V HN 0.904 nan 8.190 nan 0.000 0.451 290 G N 4.001 112.828 108.800 0.045 0.000 2.343 290 G HA2 0.362 4.315 3.960 -0.012 0.000 0.254 290 G HA3 0.362 4.315 3.960 -0.012 0.000 0.254 290 G C 0.547 175.533 174.900 0.144 0.000 1.277 290 G CA -0.198 44.934 45.100 0.054 0.000 0.909 290 G HN 0.515 nan 8.290 nan 0.000 0.502 291 I N 1.301 121.940 120.570 0.115 0.000 3.132 291 I HA 0.158 4.321 4.170 -0.012 0.000 0.255 291 I C 1.490 177.674 176.117 0.111 0.000 1.118 291 I CA 1.083 62.474 61.300 0.152 0.000 1.463 291 I CB -0.787 37.262 38.000 0.082 0.000 1.356 291 I HN 0.545 nan 8.210 nan 0.000 0.463 292 T N -0.167 114.430 114.554 0.070 0.000 2.903 292 T HA 0.712 5.055 4.350 -0.012 0.000 0.299 292 T C -0.772 173.955 174.700 0.046 0.000 1.093 292 T CA -0.516 61.616 62.100 0.054 0.000 1.002 292 T CB 2.764 71.662 68.868 0.050 0.000 1.127 292 T HN 0.080 nan 8.240 nan 0.000 0.488 293 I N 1.334 121.928 120.570 0.041 0.000 2.509 293 I HA 0.373 4.536 4.170 -0.012 0.000 0.293 293 I C -0.864 175.321 176.117 0.113 0.000 1.020 293 I CA -0.759 60.581 61.300 0.068 0.000 1.088 293 I CB 1.712 39.704 38.000 -0.012 0.000 1.267 293 I HN 0.750 nan 8.210 nan 0.000 0.430 294 D N 5.477 125.995 120.400 0.197 0.000 2.385 294 D HA -0.014 4.619 4.640 -0.012 0.000 0.260 294 D C 1.394 177.888 176.300 0.324 0.000 1.326 294 D CA 0.203 54.355 54.000 0.254 0.000 1.023 294 D CB 0.884 41.840 40.800 0.260 0.000 1.083 294 D HN 0.704 nan 8.370 nan 0.000 0.517 295 T N 0.412 115.086 114.554 0.201 0.000 2.881 295 T HA -0.177 4.166 4.350 -0.012 0.000 0.270 295 T C 1.218 176.064 174.700 0.243 0.000 1.068 295 T CA 0.781 62.977 62.100 0.160 0.000 1.131 295 T CB 0.163 69.172 68.868 0.234 0.000 0.871 295 T HN 0.211 nan 8.240 nan 0.000 0.479 296 D N 0.588 121.151 120.400 0.271 0.000 2.084 296 D HA -0.059 4.574 4.640 -0.012 0.000 0.196 296 D C 1.554 177.994 176.300 0.233 0.000 0.985 296 D CA 1.153 55.306 54.000 0.255 0.000 0.826 296 D CB -0.654 40.270 40.800 0.206 0.000 0.978 296 D HN 0.658 nan 8.370 nan 0.000 0.456 297 W N 1.322 122.684 121.300 0.103 0.000 2.321 297 W HA -0.267 4.385 4.660 -0.012 0.000 0.306 297 W C 2.057 178.628 176.519 0.086 0.000 1.217 297 W CA 1.214 58.609 57.345 0.083 0.000 1.257 297 W CB -0.783 28.719 29.460 0.070 0.000 1.145 297 W HN -0.048 nan 8.180 nan 0.000 0.509 298 F N -0.395 119.227 119.950 -0.546 0.000 2.128 298 F HA -0.054 4.467 4.527 -0.011 0.000 0.295 298 F C 1.810 177.225 175.800 -0.641 0.000 1.100 298 F CA 2.029 59.403 58.000 -1.043 0.000 1.260 298 F CB -1.195 37.315 39.000 -0.816 0.000 1.009 298 F HN -0.100 nan 8.300 nan 0.000 0.476 299 W N 0.380 121.427 121.300 -0.422 0.000 2.425 299 W HA 0.021 4.675 4.660 -0.011 0.000 0.277 299 W C 2.577 178.868 176.519 -0.380 0.000 1.231 299 W CA 0.681 57.762 57.345 -0.440 0.000 1.248 299 W CB -0.836 28.522 29.460 -0.170 0.000 1.117 299 W HN 0.161 nan 8.180 nan 0.000 0.568 300 G N 0.435 109.181 108.800 -0.091 0.000 2.402 300 G HA2 -0.254 3.699 3.960 -0.012 0.000 0.216 300 G HA3 -0.254 3.699 3.960 -0.012 0.000 0.216 300 G C 1.355 176.148 174.900 -0.177 0.000 1.162 300 G CA 0.938 45.985 45.100 -0.089 0.000 0.777 300 G HN 0.159 nan 8.290 nan 0.000 0.539 301 L N 0.943 121.941 121.223 -0.375 0.000 2.056 301 L HA 0.044 4.377 4.340 -0.012 0.000 0.207 301 L C 2.932 179.627 176.870 -0.292 0.000 1.078 301 L CA 1.288 55.912 54.840 -0.359 0.000 0.749 301 L CB -0.590 41.095 42.059 -0.623 0.000 0.901 301 L HN 0.081 nan 8.230 nan 0.000 0.433 302 V N 0.102 119.753 119.914 -0.438 0.000 2.252 302 V HA -0.370 3.743 4.120 -0.012 0.000 0.249 302 V C 2.594 178.600 176.094 -0.146 0.000 1.056 302 V CA 2.201 64.340 62.300 -0.269 0.000 1.022 302 V CB -0.837 30.847 31.823 -0.232 0.000 0.641 302 V HN 0.643 nan 8.190 nan 0.000 0.445 303 E N 0.107 120.213 120.200 -0.155 0.000 2.058 303 E HA -0.322 4.021 4.350 -0.012 0.000 0.194 303 E C 2.264 178.829 176.600 -0.058 0.000 0.997 303 E CA 1.845 58.171 56.400 -0.124 0.000 0.801 303 E CB -0.225 29.406 29.700 -0.114 0.000 0.746 303 E HN 0.715 nan 8.360 nan 0.000 0.450 304 E N -0.382 119.793 120.200 -0.042 0.000 2.097 304 E HA -0.248 4.095 4.350 -0.012 0.000 0.196 304 E C 2.026 178.646 176.600 0.033 0.000 1.000 304 E CA 1.805 58.205 56.400 0.001 0.000 0.804 304 E CB -0.128 29.590 29.700 0.028 0.000 0.740 304 E HN 0.427 nan 8.360 nan 0.000 0.454 305 C N -0.342 118.997 119.300 0.065 0.000 2.466 305 C HA -0.036 4.417 4.460 -0.012 0.000 0.278 305 C C 2.644 177.764 174.990 0.216 0.000 1.288 305 C CA 0.267 59.369 59.018 0.139 0.000 1.722 305 C CB -0.644 27.199 27.740 0.173 0.000 2.017 305 C HN 0.339 nan 8.230 nan 0.000 0.488 306 V N 1.053 121.044 119.914 0.128 0.000 2.469 306 V HA -0.234 3.879 4.120 -0.012 0.000 0.251 306 V C 2.603 178.799 176.094 0.170 0.000 1.064 306 V CA 1.824 64.201 62.300 0.129 0.000 1.066 306 V CB -0.660 31.146 31.823 -0.029 0.000 0.667 306 V HN 0.528 nan 8.190 nan 0.000 0.461 307 R N -0.046 120.508 120.500 0.090 0.000 2.090 307 R HA -0.040 4.293 4.340 -0.012 0.000 0.228 307 R C 2.426 178.754 176.300 0.047 0.000 1.110 307 R CA 1.162 57.292 56.100 0.051 0.000 0.973 307 R CB -0.771 29.534 30.300 0.008 0.000 0.869 307 R HN 0.568 nan 8.270 nan 0.000 0.440 308 G N 0.146 108.955 108.800 0.015 0.000 2.564 308 G HA2 -0.220 3.733 3.960 -0.012 0.000 0.217 308 G HA3 -0.220 3.733 3.960 -0.012 0.000 0.217 308 G C 0.145 174.932 174.900 -0.189 0.000 1.120 308 G CA 0.805 45.838 45.100 -0.112 0.000 0.752 308 G HN 0.177 nan 8.290 nan 0.000 0.558 309 Y N 0.000 120.301 120.300 0.002 0.000 2.660 309 Y HA 0.000 4.543 4.550 -0.012 0.000 0.201 309 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 309 Y CB 0.000 38.473 38.460 0.022 0.000 1.050 309 Y HN 0.000 nan 8.280 nan 0.000 0.758