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 3gc3_1_B DATA FIRST_RESID 3 DATA SEQUENCE QILPIRFQEH LQLQNLGINP ANIGFSTLTM ESDKFICIRE KXGXXAQVVI DATA SEQUENCE IDMNDPSNPI RRPISADSAI MNPASKVIAL KAGKTLQIFN IEMKSKMKAH DATA SEQUENCE TMTDDVTFWK WISLNTVALV TDNAVYHWSM EGESQPVKMF DRHSSLAGCQ DATA SEQUENCE IINYRTDAKQ KWLLLTGISA QXXRVVGAMQ LYSVDRKVSQ PIEGHAASFA DATA SEQUENCE QFKMEGNAEE STLFCFAVRG QAGGKLHIIE VGTPPTGNQP FPKKAVDVFF DATA SEQUENCE PPEAQNDFPV AMQISEKHDV VFLITKYGYI HLYDLETGTC IYMNRISGET DATA SEQUENCE IFVTAPHEAT AGIIGVNRKG QVLSVCVEEE NIIPYITNVL QNPDLALRMA DATA SEQUENCE VRNN 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.034 176.000 0.057 0.000 1.003 3 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 3 Q CB 0.000 28.773 28.738 0.058 0.000 1.108 4 I N 0.007 120.618 120.570 0.067 0.000 2.882 4 I HA 0.462 4.633 4.170 0.001 0.000 0.286 4 I C -0.841 175.308 176.117 0.053 0.000 1.139 4 I CA -0.497 60.834 61.300 0.051 0.000 1.379 4 I CB 0.426 38.458 38.000 0.054 0.000 1.410 4 I HN 0.436 nan 8.210 nan 0.000 0.594 5 L N 4.382 125.543 121.223 -0.103 0.000 2.341 5 L HA 0.477 4.818 4.340 0.001 0.000 0.267 5 L C -1.745 174.803 176.870 -0.538 0.000 1.009 5 L CA -1.642 52.972 54.840 -0.376 0.000 0.819 5 L CB 2.500 44.356 42.059 -0.337 0.000 1.323 5 L HN 0.485 nan 8.230 nan 0.000 0.425 6 P HA 0.051 nan 4.420 nan 0.000 0.245 6 P C -0.142 176.894 177.300 -0.440 0.000 1.206 6 P CA 0.653 63.368 63.100 -0.641 0.000 0.781 6 P CB 0.255 31.497 31.700 -0.763 0.000 0.994 7 I N -3.734 116.538 120.570 -0.497 0.000 2.846 7 I HA 0.624 4.794 4.170 0.001 0.000 0.307 7 I C -0.288 175.729 176.117 -0.166 0.000 1.053 7 I CA -1.871 59.270 61.300 -0.265 0.000 1.050 7 I CB 2.536 40.404 38.000 -0.220 0.000 1.239 7 I HN -0.368 nan 8.210 nan 0.000 0.439 8 R N 3.329 123.794 120.500 -0.059 0.000 2.338 8 R HA 0.491 4.832 4.340 0.001 0.000 0.317 8 R C -1.869 174.463 176.300 0.054 0.000 0.968 8 R CA -0.529 55.561 56.100 -0.016 0.000 0.849 8 R CB 1.294 31.578 30.300 -0.027 0.000 1.128 8 R HN 0.733 nan 8.270 nan 0.000 0.448 9 F N 3.667 123.569 119.950 -0.079 0.000 2.443 9 F HA 0.403 4.931 4.527 0.001 0.000 0.335 9 F C -1.044 174.688 175.800 -0.113 0.000 1.104 9 F CA -0.300 57.655 58.000 -0.076 0.000 1.013 9 F CB 1.589 40.559 39.000 -0.050 0.000 1.136 9 F HN 0.447 nan 8.300 nan 0.000 0.470 10 Q N 4.619 123.747 119.800 -1.120 0.000 2.331 10 Q HA 0.213 4.554 4.340 0.001 0.000 0.272 10 Q C -1.529 173.751 176.000 -1.200 0.000 1.062 10 Q CA -0.932 54.269 55.803 -1.003 0.000 0.806 10 Q CB 2.792 31.048 28.738 -0.803 0.000 1.312 10 Q HN 0.729 nan 8.270 nan 0.000 0.431 11 E N 2.397 122.103 120.200 -0.824 0.000 2.115 11 E HA 0.109 4.460 4.350 0.001 0.000 0.282 11 E C 0.088 176.439 176.600 -0.415 0.000 0.987 11 E CA -0.176 55.913 56.400 -0.520 0.000 0.797 11 E CB 0.550 30.111 29.700 -0.232 0.000 1.086 11 E HN 0.605 nan 8.360 nan 0.000 0.397 12 H N 3.595 122.550 119.070 -0.191 0.000 2.415 12 H HA 0.075 4.632 4.556 0.001 0.000 0.297 12 H C 0.327 175.598 175.328 -0.095 0.000 1.048 12 H CA 0.966 56.930 56.048 -0.141 0.000 1.365 12 H CB 0.271 29.942 29.762 -0.153 0.000 1.421 12 H HN 0.441 nan 8.280 nan 0.000 0.533 13 L N -1.711 119.530 121.223 0.030 0.000 2.921 13 L HA 0.338 4.679 4.340 0.001 0.000 0.261 13 L C -1.079 175.796 176.870 0.009 0.000 0.984 13 L CA -1.190 53.657 54.840 0.012 0.000 0.951 13 L CB 1.876 43.947 42.059 0.019 0.000 1.495 13 L HN -0.188 nan 8.230 nan 0.000 0.414 14 Q N 0.889 120.696 119.800 0.011 0.000 2.325 14 Q HA 0.643 4.984 4.340 0.001 0.000 0.262 14 Q C -0.139 175.876 176.000 0.026 0.000 0.968 14 Q CA -0.314 55.502 55.803 0.021 0.000 0.877 14 Q CB 1.607 30.358 28.738 0.021 0.000 1.253 14 Q HN 0.818 nan 8.270 nan 0.000 0.448 15 L N 2.702 123.947 121.223 0.035 0.000 2.127 15 L HA -0.238 4.102 4.340 0.001 0.000 0.211 15 L C 1.730 178.621 176.870 0.036 0.000 1.089 15 L CA 1.456 56.318 54.840 0.038 0.000 0.757 15 L CB -0.151 41.941 42.059 0.055 0.000 0.899 15 L HN 0.796 nan 8.230 nan 0.000 0.434 16 Q N -0.596 119.227 119.800 0.037 0.000 2.291 16 Q HA -0.142 4.198 4.340 0.001 0.000 0.205 16 Q C 1.665 177.680 176.000 0.024 0.000 0.970 16 Q CA 0.860 56.682 55.803 0.031 0.000 0.876 16 Q CB -0.177 28.580 28.738 0.032 0.000 0.935 16 Q HN 0.493 nan 8.270 nan 0.000 0.455 17 N N 0.649 119.361 118.700 0.021 0.000 2.396 17 N HA -0.049 4.692 4.740 0.001 0.000 0.180 17 N C 1.272 176.790 175.510 0.014 0.000 1.028 17 N CA 0.804 53.863 53.050 0.015 0.000 0.893 17 N CB 0.090 38.585 38.487 0.012 0.000 0.967 17 N HN 0.280 nan 8.380 nan 0.000 0.440 18 L N -0.608 120.625 121.223 0.017 0.000 2.599 18 L HA 0.156 4.496 4.340 0.001 0.000 0.230 18 L C 1.101 177.981 176.870 0.017 0.000 1.141 18 L CA 0.225 55.074 54.840 0.016 0.000 0.877 18 L CB -0.298 41.771 42.059 0.018 0.000 1.009 18 L HN 0.192 nan 8.230 nan 0.000 0.447 19 G N 0.219 109.030 108.800 0.018 0.000 2.141 19 G HA2 -0.225 3.736 3.960 0.001 0.000 0.242 19 G HA3 -0.225 3.736 3.960 0.001 0.000 0.242 19 G C 0.217 175.129 174.900 0.021 0.000 0.982 19 G CA -0.512 44.598 45.100 0.018 0.000 0.662 19 G HN 0.128 nan 8.290 nan 0.000 0.527 20 I N 1.319 121.905 120.570 0.027 0.000 2.496 20 I HA 0.169 4.339 4.170 0.001 0.000 0.285 20 I C 0.699 176.836 176.117 0.033 0.000 1.080 20 I CA -1.083 60.236 61.300 0.032 0.000 1.404 20 I CB 0.793 38.818 38.000 0.041 0.000 1.403 20 I HN 0.128 nan 8.210 nan 0.000 0.539 21 N N 9.516 128.234 118.700 0.031 0.000 2.452 21 N HA 0.088 4.829 4.740 0.001 0.000 0.266 21 N C -1.706 173.825 175.510 0.035 0.000 1.175 21 N CA -1.314 51.754 53.050 0.029 0.000 0.945 21 N CB 1.369 39.870 38.487 0.024 0.000 1.063 21 N HN 0.271 nan 8.380 nan 0.000 0.472 22 P HA -0.059 nan 4.420 nan 0.000 0.225 22 P C 0.733 178.054 177.300 0.034 0.000 1.148 22 P CA 0.723 63.847 63.100 0.041 0.000 0.779 22 P CB 0.136 31.858 31.700 0.036 0.000 0.780 23 A N 0.582 123.417 122.820 0.025 0.000 1.933 23 A HA -0.206 4.115 4.320 0.001 0.000 0.218 23 A C 1.864 179.457 177.584 0.015 0.000 1.175 23 A CA 1.809 53.856 52.037 0.016 0.000 0.628 23 A CB -1.694 17.315 19.000 0.014 0.000 0.814 23 A HN 0.277 nan 8.150 nan 0.000 0.444 24 N N -0.559 118.156 118.700 0.026 0.000 2.461 24 N HA 0.176 4.917 4.740 0.001 0.000 0.188 24 N C -0.140 175.397 175.510 0.045 0.000 1.134 24 N CA 0.110 53.179 53.050 0.031 0.000 0.878 24 N CB 0.102 38.611 38.487 0.037 0.000 0.972 24 N HN 0.437 nan 8.380 nan 0.000 0.456 25 I N 1.502 122.102 120.570 0.051 0.000 2.243 25 I HA 0.311 4.482 4.170 0.001 0.000 0.289 25 I C 0.584 176.682 176.117 -0.032 0.000 1.140 25 I CA -0.484 60.879 61.300 0.106 0.000 1.289 25 I CB -0.033 38.057 38.000 0.150 0.000 1.498 25 I HN 0.043 nan 8.210 nan 0.000 0.561 26 G N 1.998 110.678 108.800 -0.200 0.000 2.606 26 G HA2 0.195 4.156 3.960 0.001 0.000 0.300 26 G HA3 0.195 4.156 3.960 0.001 0.000 0.300 26 G C -0.236 174.271 174.900 -0.655 0.000 1.360 26 G CA -0.585 44.058 45.100 -0.763 0.000 0.783 26 G HN 0.246 nan 8.290 nan 0.000 0.484 27 F N 1.081 120.563 119.950 -0.780 0.000 2.161 27 F HA -0.099 4.429 4.527 0.001 0.000 0.300 27 F C 2.692 178.522 175.800 0.050 0.000 1.089 27 F CA 2.819 60.728 58.000 -0.152 0.000 1.282 27 F CB 0.298 39.302 39.000 0.006 0.000 1.010 27 F HN 0.386 nan 8.300 nan 0.000 0.485 28 S N -1.735 114.028 115.700 0.105 0.000 2.486 28 S HA -0.020 4.451 4.470 0.001 0.000 0.220 28 S C 1.499 176.117 174.600 0.030 0.000 1.011 28 S CA 0.829 59.087 58.200 0.096 0.000 0.921 28 S CB -0.829 62.461 63.200 0.150 0.000 0.785 28 S HN 0.687 nan 8.310 nan 0.000 0.517 29 T N -0.765 113.801 114.554 0.019 0.000 3.010 29 T HA 0.370 4.720 4.350 0.001 0.000 0.257 29 T C 0.052 174.786 174.700 0.057 0.000 1.020 29 T CA -0.238 61.883 62.100 0.034 0.000 0.938 29 T CB 0.201 69.086 68.868 0.029 0.000 1.049 29 T HN 0.133 nan 8.240 nan 0.000 0.522 30 L N 3.113 124.386 121.223 0.083 0.000 2.376 30 L HA 0.475 4.816 4.340 0.001 0.000 0.275 30 L C -1.374 175.579 176.870 0.139 0.000 0.987 30 L CA -0.634 54.301 54.840 0.157 0.000 0.828 30 L CB 2.098 44.343 42.059 0.311 0.000 1.249 30 L HN 0.244 nan 8.230 nan 0.000 0.409 31 T N 2.726 117.327 114.554 0.078 0.000 2.887 31 T HA 0.526 4.877 4.350 0.001 0.000 0.288 31 T C -0.744 173.983 174.700 0.045 0.000 1.021 31 T CA -0.874 61.248 62.100 0.036 0.000 1.000 31 T CB 1.965 70.837 68.868 0.006 0.000 1.034 31 T HN 0.471 nan 8.240 nan 0.000 0.467 32 M N 3.650 123.269 119.600 0.032 0.000 2.134 32 M HA 0.179 4.660 4.480 0.001 0.000 0.249 32 M C -0.501 175.827 176.300 0.047 0.000 0.955 32 M CA -0.516 54.804 55.300 0.033 0.000 1.037 32 M CB 1.393 33.989 32.600 -0.007 0.000 2.110 32 M HN 0.586 nan 8.290 nan 0.000 0.449 33 E N 1.376 121.616 120.200 0.067 0.000 2.371 33 E HA 0.085 4.436 4.350 0.001 0.000 0.194 33 E C 0.295 176.938 176.600 0.071 0.000 1.012 33 E CA 0.547 57.000 56.400 0.089 0.000 0.860 33 E CB 0.430 30.199 29.700 0.115 0.000 0.811 33 E HN 0.751 nan 8.360 nan 0.000 0.502 34 S N 0.252 115.979 115.700 0.045 0.000 2.643 34 S HA 0.146 4.617 4.470 0.001 0.000 0.270 34 S C -0.202 174.391 174.600 -0.011 0.000 1.166 34 S CA -0.493 57.719 58.200 0.021 0.000 0.815 34 S CB 1.311 64.512 63.200 0.003 0.000 1.139 34 S HN -0.097 nan 8.310 nan 0.000 0.472 35 D N 0.228 120.610 120.400 -0.030 0.000 2.371 35 D HA 0.073 4.714 4.640 0.001 0.000 0.234 35 D C 0.998 177.205 176.300 -0.156 0.000 1.049 35 D CA 0.300 54.258 54.000 -0.071 0.000 0.907 35 D CB -0.002 40.803 40.800 0.009 0.000 0.891 35 D HN 0.354 nan 8.370 nan 0.000 0.531 36 K N -0.484 119.788 120.400 -0.213 0.000 2.211 36 K HA 0.149 4.470 4.320 0.001 0.000 0.201 36 K C 0.003 176.135 176.600 -0.780 0.000 1.052 36 K CA 0.387 56.357 56.287 -0.528 0.000 0.973 36 K CB 0.281 32.403 32.500 -0.631 0.000 0.766 36 K HN 0.247 nan 8.250 nan 0.000 0.466 37 F N -0.208 119.698 119.950 -0.074 0.000 2.601 37 F HA 0.463 4.991 4.527 0.001 0.000 0.309 37 F C -0.187 175.582 175.800 -0.051 0.000 1.089 37 F CA -1.021 56.941 58.000 -0.063 0.000 0.940 37 F CB 1.651 40.609 39.000 -0.070 0.000 1.273 37 F HN -0.336 nan 8.300 nan 0.000 0.450 38 I N 2.094 122.754 120.570 0.149 0.000 2.433 38 I HA 0.407 4.578 4.170 0.001 0.000 0.292 38 I C -1.170 175.008 176.117 0.101 0.000 1.001 38 I CA -0.683 60.673 61.300 0.094 0.000 1.119 38 I CB 1.849 39.878 38.000 0.049 0.000 1.289 38 I HN 0.561 nan 8.210 nan 0.000 0.438 39 C N 8.094 127.441 119.300 0.078 0.000 2.340 39 C HA 0.667 5.128 4.460 0.001 0.000 0.323 39 C C -0.396 174.630 174.990 0.060 0.000 1.260 39 C CA -0.404 58.648 59.018 0.056 0.000 1.464 39 C CB -0.251 27.511 27.740 0.036 0.000 2.156 39 C HN 0.625 nan 8.230 nan 0.000 0.476 40 I N 5.883 126.484 120.570 0.053 0.000 2.436 40 I HA 0.478 4.649 4.170 0.001 0.000 0.289 40 I C -0.076 176.066 176.117 0.041 0.000 1.010 40 I CA -0.603 60.731 61.300 0.056 0.000 1.098 40 I CB 1.467 39.504 38.000 0.061 0.000 1.266 40 I HN 0.506 nan 8.210 nan 0.000 0.434 41 R N 5.331 125.856 120.500 0.042 0.000 2.216 41 R HA 0.341 4.682 4.340 0.001 0.000 0.332 41 R C -0.663 175.654 176.300 0.028 0.000 1.056 41 R CA -0.395 55.724 56.100 0.032 0.000 0.901 41 R CB 0.899 31.221 30.300 0.036 0.000 1.039 41 R HN 0.562 nan 8.270 nan 0.000 0.456 42 E N 3.096 123.309 120.200 0.021 0.000 2.133 42 E HA 0.134 4.485 4.350 0.001 0.000 0.274 42 E C -0.517 176.091 176.600 0.013 0.000 0.930 42 E CA -0.719 55.692 56.400 0.018 0.000 0.770 42 E CB 2.202 31.912 29.700 0.018 0.000 1.104 42 E HN 0.197 nan 8.360 nan 0.000 0.403 49 Q N 0.739 120.536 119.800 -0.004 0.000 2.685 49 Q HA 0.772 5.113 4.340 0.001 0.000 0.301 49 Q C -1.947 174.052 176.000 -0.003 0.000 0.924 49 Q CA -0.938 54.859 55.803 -0.010 0.000 0.755 49 Q CB 1.996 30.727 28.738 -0.011 0.000 1.470 49 Q HN 1.046 nan 8.270 nan 0.000 0.434 50 V N 1.581 121.489 119.914 -0.011 0.000 2.555 50 V HA 0.481 4.602 4.120 0.001 0.000 0.302 50 V C -1.385 174.707 176.094 -0.004 0.000 1.038 50 V CA -1.462 60.836 62.300 -0.003 0.000 0.887 50 V CB 1.571 33.388 31.823 -0.010 0.000 0.991 50 V HN 0.651 nan 8.190 nan 0.000 0.434 51 V N 8.265 128.185 119.914 0.010 0.000 2.347 51 V HA 0.258 4.379 4.120 0.001 0.000 0.280 51 V C -0.906 175.202 176.094 0.022 0.000 1.021 51 V CA -0.666 61.643 62.300 0.015 0.000 0.847 51 V CB 1.632 33.470 31.823 0.024 0.000 0.990 51 V HN 0.426 nan 8.190 nan 0.000 0.444 52 I N 7.304 127.884 120.570 0.017 0.000 2.297 52 I HA 0.230 4.401 4.170 0.001 0.000 0.291 52 I C -0.129 176.039 176.117 0.085 0.000 1.033 52 I CA -0.978 60.342 61.300 0.033 0.000 1.253 52 I CB 0.620 38.598 38.000 -0.036 0.000 1.396 52 I HN 0.234 nan 8.210 nan 0.000 0.476 53 I N 5.458 126.097 120.570 0.115 0.000 2.312 53 I HA 0.196 4.367 4.170 0.001 0.000 0.291 53 I C 0.474 176.688 176.117 0.162 0.000 1.031 53 I CA -0.823 60.539 61.300 0.104 0.000 1.293 53 I CB 0.145 38.180 38.000 0.057 0.000 1.403 53 I HN 0.403 nan 8.210 nan 0.000 0.484 54 D N 6.896 127.373 120.400 0.128 0.000 2.316 54 D HA 0.122 4.762 4.640 0.001 0.000 0.245 54 D C 0.816 177.044 176.300 -0.119 0.000 1.171 54 D CA -0.280 53.732 54.000 0.021 0.000 0.856 54 D CB 1.026 41.873 40.800 0.077 0.000 1.090 54 D HN 0.252 nan 8.370 nan 0.000 0.476 55 M N 2.996 122.450 119.600 -0.244 0.000 2.630 55 M HA -0.049 4.432 4.480 0.001 0.000 0.254 55 M C 0.863 177.062 176.300 -0.168 0.000 1.092 55 M CA 0.349 55.537 55.300 -0.186 0.000 1.087 55 M CB -0.594 31.874 32.600 -0.220 0.000 1.453 55 M HN 0.338 nan 8.290 nan 0.000 0.509 56 N N 0.649 119.240 118.700 -0.180 0.000 2.467 56 N HA -0.055 4.685 4.740 0.001 0.000 0.184 56 N C -0.019 175.443 175.510 -0.081 0.000 1.106 56 N CA 0.705 53.679 53.050 -0.126 0.000 0.892 56 N CB 0.256 38.669 38.487 -0.124 0.000 0.969 56 N HN 0.285 nan 8.380 nan 0.000 0.454 57 D N -1.417 118.941 120.400 -0.069 0.000 3.602 57 D HA 0.158 4.799 4.640 0.001 0.000 0.275 57 D C -2.286 174.001 176.300 -0.022 0.000 1.348 57 D CA -0.950 53.028 54.000 -0.037 0.000 0.768 57 D CB 0.438 41.223 40.800 -0.024 0.000 1.373 57 D HN -0.094 nan 8.370 nan 0.000 0.683 58 P HA -0.006 nan 4.420 nan 0.000 0.226 58 P C 1.387 178.687 177.300 -0.000 0.000 1.153 58 P CA 0.548 63.639 63.100 -0.014 0.000 0.777 58 P CB 0.372 32.060 31.700 -0.021 0.000 0.794 59 S N -0.436 115.263 115.700 -0.003 0.000 2.419 59 S HA -0.062 4.409 4.470 0.001 0.000 0.233 59 S C 0.811 175.415 174.600 0.006 0.000 1.016 59 S CA 1.002 59.203 58.200 0.002 0.000 0.974 59 S CB -0.673 62.526 63.200 -0.001 0.000 0.786 59 S HN 0.247 nan 8.310 nan 0.000 0.492 60 N N 1.793 120.498 118.700 0.008 0.000 3.012 60 N HA 0.337 5.078 4.740 0.001 0.000 0.270 60 N C -3.095 172.427 175.510 0.021 0.000 1.469 60 N CA -1.329 51.728 53.050 0.012 0.000 0.928 60 N CB 0.798 39.291 38.487 0.009 0.000 1.219 60 N HN 0.190 nan 8.380 nan 0.000 0.492 61 P HA 0.232 nan 4.420 nan 0.000 0.275 61 P C 0.416 177.730 177.300 0.023 0.000 1.227 61 P CA -0.500 62.619 63.100 0.030 0.000 0.781 61 P CB 0.862 32.578 31.700 0.027 0.000 0.906 62 I N 0.016 120.600 120.570 0.024 0.000 2.440 62 I HA 0.552 4.723 4.170 0.001 0.000 0.294 62 I C -0.352 175.765 176.117 -0.001 0.000 0.995 62 I CA -0.823 60.481 61.300 0.007 0.000 1.306 62 I CB 1.393 39.393 38.000 -0.001 0.000 1.407 62 I HN 0.142 nan 8.210 nan 0.000 0.501 63 R N 5.254 125.750 120.500 -0.006 0.000 2.437 63 R HA 0.613 4.954 4.340 0.001 0.000 0.310 63 R C -1.005 175.281 176.300 -0.022 0.000 0.955 63 R CA -0.824 55.269 56.100 -0.011 0.000 0.851 63 R CB 1.518 31.815 30.300 -0.004 0.000 1.161 63 R HN 0.579 nan 8.270 nan 0.000 0.446 64 R N 2.514 122.995 120.500 -0.032 0.000 2.686 64 R HA 0.445 4.785 4.340 0.001 0.000 0.283 64 R C -2.761 173.510 176.300 -0.048 0.000 0.978 64 R CA -2.754 53.317 56.100 -0.049 0.000 0.897 64 R CB 1.716 31.971 30.300 -0.075 0.000 1.192 64 R HN 0.400 nan 8.270 nan 0.000 0.457 65 P HA 0.308 nan 4.420 nan 0.000 0.276 65 P C -0.332 176.928 177.300 -0.067 0.000 1.230 65 P CA -0.230 62.842 63.100 -0.046 0.000 0.776 65 P CB 0.529 32.207 31.700 -0.038 0.000 0.888 66 I N -1.111 119.429 120.570 -0.049 0.000 3.145 66 I HA 0.692 4.863 4.170 0.001 0.000 0.313 66 I C -0.292 175.810 176.117 -0.024 0.000 1.122 66 I CA -0.967 60.303 61.300 -0.049 0.000 0.987 66 I CB 2.652 40.630 38.000 -0.036 0.000 1.236 66 I HN 0.161 nan 8.210 nan 0.000 0.453 67 S N 1.283 116.975 115.700 -0.014 0.000 2.901 67 S HA 0.709 5.180 4.470 0.001 0.000 0.248 67 S C -0.006 174.599 174.600 0.007 0.000 1.021 67 S CA -0.338 57.861 58.200 -0.002 0.000 1.090 67 S CB 0.225 63.424 63.200 -0.002 0.000 1.039 67 S HN 0.978 nan 8.310 nan 0.000 0.514 68 A N 1.719 124.549 122.820 0.017 0.000 2.295 68 A HA 0.633 4.953 4.320 0.001 0.000 0.318 68 A C 0.540 178.136 177.584 0.020 0.000 1.134 68 A CA -0.594 51.462 52.037 0.031 0.000 0.827 68 A CB 0.506 19.549 19.000 0.070 0.000 1.136 68 A HN 0.426 nan 8.150 nan 0.000 0.493 69 D N -0.390 120.009 120.400 -0.000 0.000 2.340 69 D HA 0.296 4.936 4.640 0.001 0.000 0.217 69 D C 0.154 176.471 176.300 0.028 0.000 1.081 69 D CA 0.535 54.535 54.000 0.001 0.000 0.842 69 D CB 0.363 41.145 40.800 -0.029 0.000 0.934 69 D HN 0.357 nan 8.370 nan 0.000 0.511 70 S N -1.035 114.712 115.700 0.080 0.000 2.558 70 S HA 0.674 5.145 4.470 0.001 0.000 0.277 70 S C -2.079 172.722 174.600 0.334 0.000 1.143 70 S CA -0.467 57.851 58.200 0.196 0.000 0.865 70 S CB 1.084 64.413 63.200 0.216 0.000 1.102 70 S HN 0.462 nan 8.310 nan 0.000 0.454 71 A N 3.311 126.305 122.820 0.291 0.000 2.408 71 A HA 0.777 5.098 4.320 0.001 0.000 0.295 71 A C -0.938 176.720 177.584 0.123 0.000 1.040 71 A CA -0.694 51.475 52.037 0.220 0.000 0.707 71 A CB 0.723 19.795 19.000 0.120 0.000 1.235 71 A HN 1.350 nan 8.150 nan 0.000 0.418 72 I N -0.036 120.553 120.570 0.032 0.000 2.468 72 I HA 0.515 4.686 4.170 0.001 0.000 0.284 72 I C -0.411 175.798 176.117 0.152 0.000 1.038 72 I CA -0.869 60.422 61.300 -0.014 0.000 1.083 72 I CB 1.626 39.440 38.000 -0.310 0.000 1.223 72 I HN 0.393 nan 8.210 nan 0.000 0.443 73 M N 4.361 123.981 119.600 0.034 0.000 2.239 73 M HA 0.100 4.580 4.480 0.001 0.000 0.348 73 M C 0.606 176.659 176.300 -0.411 0.000 1.239 73 M CA 0.497 55.707 55.300 -0.150 0.000 1.114 73 M CB 0.059 32.516 32.600 -0.239 0.000 1.641 73 M HN 0.758 nan 8.290 nan 0.000 0.453 74 N N 4.305 122.485 118.700 -0.866 0.000 2.294 74 N HA -0.057 4.684 4.740 0.001 0.000 0.248 74 N C -1.912 173.188 175.510 -0.685 0.000 1.242 74 N CA -0.595 51.548 53.050 -1.512 0.000 0.848 74 N CB 0.880 38.650 38.487 -1.196 0.000 1.084 74 N HN 0.291 nan 8.380 nan 0.000 0.457 75 P HA -0.021 nan 4.420 nan 0.000 0.222 75 P C 0.041 177.294 177.300 -0.078 0.000 1.147 75 P CA 1.296 64.290 63.100 -0.177 0.000 0.790 75 P CB 0.339 31.971 31.700 -0.114 0.000 0.780 76 A N -1.917 120.831 122.820 -0.119 0.000 1.933 76 A HA 0.284 4.605 4.320 0.001 0.000 0.198 76 A C 1.012 178.618 177.584 0.035 0.000 1.617 76 A CA 0.482 52.491 52.037 -0.047 0.000 1.039 76 A CB -0.263 18.690 19.000 -0.079 0.000 1.066 76 A HN 0.223 nan 8.150 nan 0.000 0.484 77 S N -0.355 115.308 115.700 -0.061 0.000 2.704 77 S HA 0.551 5.022 4.470 0.001 0.000 0.305 77 S C -0.469 174.061 174.600 -0.118 0.000 1.107 77 S CA -0.694 57.480 58.200 -0.045 0.000 0.993 77 S CB 1.135 64.272 63.200 -0.106 0.000 1.110 77 S HN 0.187 nan 8.310 nan 0.000 0.534 78 K N 1.143 121.483 120.400 -0.099 0.000 2.715 78 K HA 0.357 4.678 4.320 0.001 0.000 0.248 78 K C -0.966 175.511 176.600 -0.206 0.000 1.276 78 K CA 0.096 56.254 56.287 -0.216 0.000 1.209 78 K CB -0.589 31.856 32.500 -0.091 0.000 1.509 78 K HN 0.442 nan 8.250 nan 0.000 0.261 79 V N 2.103 121.857 119.914 -0.267 0.000 2.709 79 V HA 0.452 4.572 4.120 0.001 0.000 0.308 79 V C -1.028 174.980 176.094 -0.143 0.000 1.062 79 V CA -0.970 61.235 62.300 -0.158 0.000 0.901 79 V CB 2.034 33.755 31.823 -0.170 0.000 1.003 79 V HN 0.247 nan 8.190 nan 0.000 0.425 80 I N 4.343 124.938 120.570 0.041 0.000 2.533 80 I HA 0.669 4.840 4.170 0.001 0.000 0.290 80 I C -0.608 175.666 176.117 0.262 0.000 1.056 80 I CA -0.461 60.904 61.300 0.108 0.000 1.057 80 I CB 1.871 39.887 38.000 0.026 0.000 1.240 80 I HN 0.639 nan 8.210 nan 0.000 0.423 81 A N 8.007 130.986 122.820 0.265 0.000 2.305 81 A HA 0.849 5.170 4.320 0.001 0.000 0.322 81 A C -1.299 176.471 177.584 0.311 0.000 1.187 81 A CA -0.421 51.722 52.037 0.177 0.000 0.825 81 A CB 0.876 19.683 19.000 -0.322 0.000 1.164 81 A HN 0.672 nan 8.150 nan 0.000 0.498 82 L N 1.919 123.482 121.223 0.565 0.000 2.401 82 L HA 0.627 4.968 4.340 0.001 0.000 0.266 82 L C -0.144 177.021 176.870 0.492 0.000 0.991 82 L CA -0.606 54.548 54.840 0.523 0.000 0.818 82 L CB 2.471 44.720 42.059 0.316 0.000 1.321 82 L HN 0.916 nan 8.230 nan 0.000 0.413 83 K N 1.488 122.016 120.400 0.213 0.000 2.482 83 K HA 0.978 5.299 4.320 0.001 0.000 0.257 83 K C -1.390 175.156 176.600 -0.090 0.000 0.969 83 K CA -0.924 55.297 56.287 -0.111 0.000 0.842 83 K CB 2.697 34.796 32.500 -0.668 0.000 1.359 83 K HN 0.533 nan 8.250 nan 0.000 0.441 84 A N 1.523 124.282 122.820 -0.101 0.000 2.651 84 A HA 0.663 4.984 4.320 0.001 0.000 0.290 84 A C 0.498 178.019 177.584 -0.105 0.000 1.185 84 A CA 0.016 52.009 52.037 -0.073 0.000 0.746 84 A CB 0.166 19.150 19.000 -0.027 0.000 1.213 84 A HN 1.357 nan 8.150 nan 0.000 0.429 85 G N 2.383 111.107 108.800 -0.127 0.000 2.543 85 G HA2 -0.323 3.637 3.960 0.001 0.000 0.286 85 G HA3 -0.323 3.637 3.960 0.001 0.000 0.286 85 G C 0.755 175.548 174.900 -0.178 0.000 1.153 85 G CA 0.800 45.823 45.100 -0.129 0.000 0.968 85 G HN 0.843 nan 8.290 nan 0.000 0.544 86 K N 1.074 121.375 120.400 -0.165 0.000 2.358 86 K HA 0.253 4.573 4.320 0.001 0.000 0.197 86 K C 0.439 176.910 176.600 -0.214 0.000 1.025 86 K CA 0.315 56.482 56.287 -0.201 0.000 1.104 86 K CB 0.385 32.776 32.500 -0.182 0.000 0.855 86 K HN 0.473 nan 8.250 nan 0.000 0.531 87 T N 2.577 117.031 114.554 -0.166 0.000 2.737 87 T HA 0.183 4.534 4.350 0.001 0.000 0.296 87 T C -0.647 173.995 174.700 -0.097 0.000 0.922 87 T CA -0.038 61.986 62.100 -0.126 0.000 1.079 87 T CB 0.511 69.339 68.868 -0.067 0.000 0.892 87 T HN -0.169 nan 8.240 nan 0.000 0.514 88 L N 4.555 125.739 121.223 -0.064 0.000 2.307 88 L HA 0.441 4.782 4.340 0.001 0.000 0.284 88 L C -0.160 176.890 176.870 0.300 0.000 1.023 88 L CA -0.834 54.071 54.840 0.107 0.000 0.810 88 L CB 1.322 43.403 42.059 0.037 0.000 1.231 88 L HN 0.487 nan 8.230 nan 0.000 0.423 89 Q N 3.643 123.686 119.800 0.405 0.000 2.389 89 Q HA 0.670 5.011 4.340 0.001 0.000 0.277 89 Q C -1.305 174.898 176.000 0.337 0.000 1.082 89 Q CA -0.686 55.320 55.803 0.338 0.000 0.810 89 Q CB 3.590 32.519 28.738 0.319 0.000 1.374 89 Q HN 0.535 nan 8.270 nan 0.000 0.422 90 I N 1.811 122.428 120.570 0.078 0.000 2.436 90 I HA 0.483 4.654 4.170 0.001 0.000 0.289 90 I C -1.188 174.861 176.117 -0.114 0.000 1.010 90 I CA -0.621 60.708 61.300 0.049 0.000 1.098 90 I CB 1.044 38.974 38.000 -0.116 0.000 1.266 90 I HN 0.437 nan 8.210 nan 0.000 0.434 91 F N 3.852 123.834 119.950 0.054 0.000 2.532 91 F HA 0.375 4.903 4.527 0.002 0.000 0.321 91 F C 0.335 176.131 175.800 -0.007 0.000 1.089 91 F CA -0.798 57.216 58.000 0.024 0.000 0.926 91 F CB 1.557 40.571 39.000 0.024 0.000 1.168 91 F HN 0.368 nan 8.300 nan 0.000 0.459 92 N N 3.922 122.712 118.700 0.149 0.000 2.420 92 N HA 0.225 4.965 4.740 0.001 0.000 0.249 92 N C 0.873 176.427 175.510 0.073 0.000 1.033 92 N CA -0.091 52.998 53.050 0.064 0.000 0.944 92 N CB 0.663 39.163 38.487 0.022 0.000 1.113 92 N HN 0.549 nan 8.380 nan 0.000 0.502 93 I N 1.567 122.148 120.570 0.019 0.000 2.202 93 I HA -0.161 4.009 4.170 0.001 0.000 0.242 93 I C 1.843 177.961 176.117 0.002 0.000 1.091 93 I CA 0.699 61.998 61.300 -0.002 0.000 1.368 93 I CB -0.647 37.317 38.000 -0.060 0.000 1.058 93 I HN 0.475 nan 8.210 nan 0.000 0.410 94 E N 1.643 121.838 120.200 -0.007 0.000 2.019 94 E HA -0.211 4.139 4.350 0.001 0.000 0.208 94 E C 1.952 178.558 176.600 0.009 0.000 1.030 94 E CA 1.772 58.171 56.400 -0.000 0.000 0.856 94 E CB -0.209 29.488 29.700 -0.005 0.000 0.781 94 E HN 0.202 nan 8.360 nan 0.000 0.471 95 M N 0.533 120.140 119.600 0.012 0.000 2.722 95 M HA 0.020 4.501 4.480 0.001 0.000 0.238 95 M C -0.166 176.154 176.300 0.034 0.000 1.098 95 M CA 0.498 55.809 55.300 0.017 0.000 1.062 95 M CB -0.919 31.687 32.600 0.011 0.000 1.573 95 M HN 0.067 nan 8.290 nan 0.000 0.531 96 K N 1.693 122.120 120.400 0.046 0.000 3.415 96 K HA -0.170 4.151 4.320 0.001 0.000 0.271 96 K C -0.111 176.559 176.600 0.116 0.000 0.876 96 K CA 0.674 57.007 56.287 0.076 0.000 0.670 96 K CB -1.837 30.693 32.500 0.051 0.000 1.510 96 K HN 0.602 nan 8.250 nan 0.000 0.455 97 S N -0.810 114.969 115.700 0.131 0.000 2.570 97 S HA 0.405 4.876 4.470 0.001 0.000 0.286 97 S C -0.605 174.030 174.600 0.059 0.000 1.099 97 S CA -1.274 56.985 58.200 0.098 0.000 0.913 97 S CB 2.278 65.495 63.200 0.030 0.000 1.085 97 S HN 0.260 nan 8.310 nan 0.000 0.480 98 K N 1.837 122.177 120.400 -0.099 0.000 2.349 98 K HA 0.247 4.568 4.320 0.001 0.000 0.289 98 K C 0.731 177.147 176.600 -0.307 0.000 1.064 98 K CA -0.285 55.668 56.287 -0.556 0.000 0.947 98 K CB 0.274 32.415 32.500 -0.598 0.000 1.007 98 K HN 0.789 nan 8.250 nan 0.000 0.478 99 M N 2.854 122.279 119.600 -0.291 0.000 2.098 99 M HA -0.040 4.441 4.480 0.001 0.000 0.262 99 M C 0.352 176.569 176.300 -0.139 0.000 1.072 99 M CA 1.568 56.770 55.300 -0.164 0.000 1.133 99 M CB 0.158 32.679 32.600 -0.131 0.000 1.344 99 M HN 0.426 nan 8.290 nan 0.000 0.414 100 K N -1.102 119.208 120.400 -0.150 0.000 2.551 100 K HA 0.715 5.036 4.320 0.001 0.000 0.269 100 K C -1.820 174.835 176.600 0.093 0.000 0.949 100 K CA -0.632 55.642 56.287 -0.022 0.000 0.849 100 K CB 2.770 35.211 32.500 -0.098 0.000 1.411 100 K HN 0.115 nan 8.250 nan 0.000 0.432 101 A N 1.453 124.427 122.820 0.257 0.000 2.587 101 A HA 0.670 4.991 4.320 0.001 0.000 0.293 101 A C -1.900 175.890 177.584 0.344 0.000 1.087 101 A CA -0.515 51.702 52.037 0.300 0.000 0.692 101 A CB 1.701 20.767 19.000 0.109 0.000 1.291 101 A HN 0.742 nan 8.150 nan 0.000 0.407 102 H N 0.741 119.821 119.070 0.017 0.000 3.079 102 H HA 0.418 4.975 4.556 0.001 0.000 0.356 102 H C -1.534 173.649 175.328 -0.241 0.000 1.221 102 H CA -0.278 55.650 56.048 -0.200 0.000 1.185 102 H CB 1.911 31.320 29.762 -0.589 0.000 1.882 102 H HN 0.810 nan 8.280 nan 0.000 0.543 103 T N 6.049 120.102 114.554 -0.835 0.000 2.772 103 T HA 0.218 4.569 4.350 0.001 0.000 0.288 103 T C 0.349 174.636 174.700 -0.689 0.000 0.994 103 T CA -0.850 60.916 62.100 -0.556 0.000 0.951 103 T CB 0.714 69.369 68.868 -0.355 0.000 0.933 103 T HN 0.099 nan 8.240 nan 0.000 0.447 104 M N 3.102 122.452 119.600 -0.417 0.000 2.243 104 M HA 0.086 4.567 4.480 0.001 0.000 0.341 104 M C 1.289 177.440 176.300 -0.248 0.000 1.130 104 M CA 0.565 55.679 55.300 -0.309 0.000 1.162 104 M CB 0.372 32.796 32.600 -0.292 0.000 1.497 104 M HN 0.679 nan 8.290 nan 0.000 0.456 105 T N 0.657 115.090 114.554 -0.201 0.000 2.708 105 T HA -0.093 4.258 4.350 0.001 0.000 0.266 105 T C -0.124 174.501 174.700 -0.126 0.000 1.037 105 T CA 1.125 63.139 62.100 -0.142 0.000 1.146 105 T CB 0.169 68.975 68.868 -0.103 0.000 0.865 105 T HN 0.487 nan 8.240 nan 0.000 0.435 106 D N 1.576 121.895 120.400 -0.134 0.000 2.299 106 D HA 0.168 4.808 4.640 0.001 0.000 0.243 106 D C -0.656 175.571 176.300 -0.122 0.000 0.982 106 D CA -0.447 53.493 54.000 -0.100 0.000 0.924 106 D CB 1.460 42.225 40.800 -0.059 0.000 1.238 106 D HN -0.079 nan 8.370 nan 0.000 0.484 107 D N 0.693 121.034 120.400 -0.098 0.000 2.399 107 D HA 0.118 4.759 4.640 0.001 0.000 0.241 107 D C 0.135 176.366 176.300 -0.114 0.000 1.133 107 D CA 0.234 54.165 54.000 -0.115 0.000 0.890 107 D CB 1.410 42.158 40.800 -0.086 0.000 1.201 107 D HN 0.177 nan 8.370 nan 0.000 0.432 108 V N 2.837 122.650 119.914 -0.168 0.000 2.368 108 V HA 0.100 4.221 4.120 0.001 0.000 0.266 108 V C 1.550 177.577 176.094 -0.112 0.000 1.045 108 V CA 0.149 62.353 62.300 -0.160 0.000 0.899 108 V CB 0.996 32.645 31.823 -0.291 0.000 1.006 108 V HN 0.520 nan 8.190 nan 0.000 0.470 109 T N 3.402 117.961 114.554 0.009 0.000 3.044 109 T HA 0.124 4.475 4.350 0.001 0.000 0.250 109 T C 0.132 174.963 174.700 0.217 0.000 1.081 109 T CA 0.063 62.207 62.100 0.074 0.000 1.040 109 T CB 0.405 69.332 68.868 0.098 0.000 0.962 109 T HN 0.136 nan 8.240 nan 0.000 0.506 110 F N 2.470 122.461 119.950 0.069 0.000 2.615 110 F HA 0.487 5.015 4.527 0.001 0.000 0.312 110 F C -2.171 173.795 175.800 0.276 0.000 1.119 110 F CA -1.028 57.086 58.000 0.190 0.000 0.979 110 F CB 1.788 40.915 39.000 0.212 0.000 1.266 110 F HN 0.135 nan 8.300 nan 0.000 0.444 111 W N 5.310 126.243 121.300 -0.611 0.000 3.074 111 W HA 0.741 5.402 4.660 0.001 0.000 0.332 111 W C -2.313 173.894 176.519 -0.520 0.000 1.253 111 W CA -1.799 55.326 57.345 -0.366 0.000 1.180 111 W CB 0.736 30.083 29.460 -0.189 0.000 1.445 111 W HN 0.797 nan 8.180 nan 0.000 0.573 112 K N 0.002 120.267 120.400 -0.224 0.000 2.625 112 K HA 0.468 4.789 4.320 0.001 0.000 0.284 112 K C -1.782 174.715 176.600 -0.173 0.000 0.984 112 K CA -0.736 55.418 56.287 -0.222 0.000 0.865 112 K CB 1.257 33.793 32.500 0.060 0.000 1.468 112 K HN 0.369 nan 8.250 nan 0.000 0.407 113 W N 2.791 124.018 121.300 -0.123 0.000 2.266 113 W HA 0.302 4.963 4.660 0.001 0.000 0.317 113 W C 1.164 177.698 176.519 0.025 0.000 1.310 113 W CA -0.442 56.861 57.345 -0.071 0.000 1.207 113 W CB 0.736 30.137 29.460 -0.099 0.000 1.199 113 W HN 0.610 nan 8.180 nan 0.000 0.544 114 I N 0.335 121.055 120.570 0.249 0.000 4.082 114 I HA 0.323 4.494 4.170 0.001 0.000 0.337 114 I C 0.625 176.839 176.117 0.162 0.000 1.352 114 I CA -0.103 61.317 61.300 0.201 0.000 1.097 114 I CB -0.204 37.889 38.000 0.155 0.000 1.048 114 I HN 0.273 nan 8.210 nan 0.000 0.393 115 S N 0.112 115.929 115.700 0.195 0.000 3.003 115 S HA 0.434 4.904 4.470 0.001 0.000 0.313 115 S C 0.238 174.918 174.600 0.134 0.000 1.230 115 S CA -0.762 57.522 58.200 0.139 0.000 0.977 115 S CB 0.722 63.981 63.200 0.099 0.000 1.340 115 S HN 0.125 nan 8.310 nan 0.000 0.608 116 L N 1.675 122.929 121.223 0.053 0.000 2.465 116 L HA 0.179 4.520 4.340 0.001 0.000 0.224 116 L C 1.038 177.891 176.870 -0.029 0.000 1.145 116 L CA 1.248 56.063 54.840 -0.042 0.000 0.834 116 L CB -0.835 41.198 42.059 -0.043 0.000 0.944 116 L HN 0.864 nan 8.230 nan 0.000 0.451 117 N N -1.897 116.888 118.700 0.142 0.000 2.162 117 N HA 0.066 4.807 4.740 0.001 0.000 0.232 117 N C -0.204 175.448 175.510 0.236 0.000 1.361 117 N CA -0.321 52.851 53.050 0.204 0.000 0.786 117 N CB 0.095 38.623 38.487 0.068 0.000 1.290 117 N HN 0.078 nan 8.380 nan 0.000 0.505 118 T N 1.050 115.776 114.554 0.287 0.000 2.916 118 T HA 0.406 4.757 4.350 0.001 0.000 0.298 118 T C -1.048 173.634 174.700 -0.031 0.000 1.031 118 T CA -0.573 61.571 62.100 0.073 0.000 0.993 118 T CB 2.191 71.080 68.868 0.034 0.000 1.045 118 T HN -0.155 nan 8.240 nan 0.000 0.454 119 V N 3.304 123.042 119.914 -0.293 0.000 2.439 119 V HA 0.420 4.541 4.120 0.001 0.000 0.282 119 V C -0.326 175.738 176.094 -0.050 0.000 1.039 119 V CA -0.664 61.409 62.300 -0.378 0.000 0.913 119 V CB 1.475 32.944 31.823 -0.590 0.000 0.983 119 V HN 0.619 nan 8.190 nan 0.000 0.460 120 A N 7.674 130.489 122.820 -0.008 0.000 2.301 120 A HA 0.729 5.049 4.320 0.001 0.000 0.298 120 A C -0.668 176.996 177.584 0.134 0.000 1.185 120 A CA -0.441 51.651 52.037 0.092 0.000 0.830 120 A CB 0.373 19.407 19.000 0.056 0.000 1.112 120 A HN 0.627 nan 8.150 nan 0.000 0.508 121 L N 3.713 125.029 121.223 0.155 0.000 2.305 121 L HA 0.499 4.840 4.340 0.001 0.000 0.284 121 L C -0.802 176.140 176.870 0.121 0.000 1.013 121 L CA -0.409 54.535 54.840 0.173 0.000 0.819 121 L CB 1.516 43.636 42.059 0.102 0.000 1.227 121 L HN 0.502 nan 8.230 nan 0.000 0.417 122 V N 4.603 124.603 119.914 0.142 0.000 2.417 122 V HA 0.443 4.564 4.120 0.001 0.000 0.291 122 V C -0.140 176.005 176.094 0.085 0.000 1.024 122 V CA -0.289 62.063 62.300 0.087 0.000 0.861 122 V CB 2.113 34.024 31.823 0.147 0.000 0.985 122 V HN 0.761 nan 8.190 nan 0.000 0.436 123 T N 0.606 115.197 114.554 0.062 0.000 2.922 123 T HA 0.309 4.660 4.350 0.001 0.000 0.281 123 T C 0.182 174.898 174.700 0.027 0.000 1.005 123 T CA -0.947 61.176 62.100 0.039 0.000 0.982 123 T CB 1.736 70.633 68.868 0.048 0.000 1.158 123 T HN 0.108 nan 8.240 nan 0.000 0.566 124 D N 0.268 120.678 120.400 0.016 0.000 2.271 124 D HA -0.095 4.546 4.640 0.001 0.000 0.207 124 D C 1.066 177.369 176.300 0.006 0.000 0.983 124 D CA 1.076 55.084 54.000 0.013 0.000 0.878 124 D CB 0.030 40.833 40.800 0.005 0.000 0.920 124 D HN 0.420 nan 8.370 nan 0.000 0.479 125 N N -1.175 117.525 118.700 -0.000 0.000 2.445 125 N HA 0.286 5.026 4.740 0.001 0.000 0.204 125 N C -0.095 175.373 175.510 -0.071 0.000 1.098 125 N CA 0.489 53.529 53.050 -0.017 0.000 0.859 125 N CB 1.253 39.739 38.487 -0.001 0.000 1.249 125 N HN 0.062 nan 8.380 nan 0.000 0.462 126 A N -0.202 122.552 122.820 -0.109 0.000 2.599 126 A HA 0.702 5.023 4.320 0.001 0.000 0.290 126 A C -1.758 175.557 177.584 -0.448 0.000 1.101 126 A CA -0.543 51.292 52.037 -0.338 0.000 0.674 126 A CB 0.982 19.719 19.000 -0.438 0.000 1.277 126 A HN -0.070 nan 8.150 nan 0.000 0.419 127 V N 0.867 120.253 119.914 -0.880 0.000 2.540 127 V HA 0.520 4.641 4.120 0.001 0.000 0.302 127 V C -1.582 173.992 176.094 -0.866 0.000 1.035 127 V CA -0.489 61.324 62.300 -0.812 0.000 0.873 127 V CB 1.774 32.874 31.823 -1.204 0.000 0.992 127 V HN 0.719 nan 8.190 nan 0.000 0.428 128 Y N 2.735 122.854 120.300 -0.301 0.000 2.485 128 Y HA 0.472 5.023 4.550 0.001 0.000 0.345 128 Y C -0.177 175.774 175.900 0.086 0.000 0.998 128 Y CA -0.771 57.235 58.100 -0.157 0.000 1.059 128 Y CB 1.387 39.767 38.460 -0.133 0.000 1.234 128 Y HN 0.437 nan 8.280 nan 0.000 0.461 129 H N 0.559 119.704 119.070 0.126 0.000 2.457 129 H HA 0.225 4.782 4.556 0.001 0.000 0.335 129 H C -1.547 173.926 175.328 0.241 0.000 1.115 129 H CA -0.811 55.336 56.048 0.166 0.000 1.219 129 H CB 1.604 31.456 29.762 0.150 0.000 1.471 129 H HN 0.676 nan 8.280 nan 0.000 0.491 130 W N 3.558 124.907 121.300 0.081 0.000 2.647 130 W HA 0.245 4.906 4.660 0.001 0.000 0.328 130 W C -0.487 176.013 176.519 -0.033 0.000 1.018 130 W CA -0.944 56.394 57.345 -0.012 0.000 1.245 130 W CB 1.669 31.087 29.460 -0.069 0.000 1.356 130 W HN 0.416 nan 8.180 nan 0.000 0.443 131 S N 5.933 121.598 115.700 -0.058 0.000 2.562 131 S HA 0.087 4.558 4.470 0.001 0.000 0.281 131 S C 1.468 175.763 174.600 -0.509 0.000 1.333 131 S CA -0.054 58.037 58.200 -0.181 0.000 1.052 131 S CB 0.576 63.740 63.200 -0.061 0.000 0.884 131 S HN 0.683 nan 8.310 nan 0.000 0.506 132 M N 1.994 121.403 119.600 -0.319 0.000 2.619 132 M HA 0.244 4.725 4.480 0.001 0.000 0.251 132 M C 0.008 176.163 176.300 -0.241 0.000 1.106 132 M CA 0.743 55.836 55.300 -0.344 0.000 1.086 132 M CB -0.238 32.369 32.600 0.012 0.000 1.465 132 M HN 0.519 nan 8.290 nan 0.000 0.506 133 E N 1.436 121.537 120.200 -0.165 0.000 2.242 133 E HA 0.582 4.932 4.350 0.001 0.000 0.275 133 E C 0.647 177.200 176.600 -0.078 0.000 1.002 133 E CA -0.060 56.285 56.400 -0.091 0.000 0.841 133 E CB 1.264 30.936 29.700 -0.047 0.000 1.109 133 E HN 0.419 nan 8.360 nan 0.000 0.394 134 G N 2.192 110.963 108.800 -0.048 0.000 2.547 134 G HA2 -0.308 3.653 3.960 0.001 0.000 0.271 134 G HA3 -0.308 3.653 3.960 0.001 0.000 0.271 134 G C 0.287 175.183 174.900 -0.006 0.000 1.209 134 G CA 0.123 45.211 45.100 -0.020 0.000 0.959 134 G HN 0.590 nan 8.290 nan 0.000 0.563 135 E N 0.334 120.550 120.200 0.026 0.000 2.641 135 E HA 0.237 4.588 4.350 0.001 0.000 0.224 135 E C 1.111 177.773 176.600 0.102 0.000 0.951 135 E CA 0.688 57.126 56.400 0.063 0.000 1.102 135 E CB 0.524 30.255 29.700 0.051 0.000 1.091 135 E HN 0.919 nan 8.360 nan 0.000 0.507 136 S N 0.809 116.562 115.700 0.089 0.000 2.549 136 S HA 0.135 4.606 4.470 0.001 0.000 0.286 136 S C 0.519 175.251 174.600 0.220 0.000 1.314 136 S CA -0.229 58.041 58.200 0.117 0.000 1.062 136 S CB 1.279 64.533 63.200 0.091 0.000 0.865 136 S HN 0.025 nan 8.310 nan 0.000 0.498 137 Q N 2.025 121.903 119.800 0.129 0.000 2.318 137 Q HA 0.346 4.686 4.340 0.001 0.000 0.222 137 Q C -2.319 173.665 176.000 -0.027 0.000 1.003 137 Q CA -2.076 53.707 55.803 -0.034 0.000 0.936 137 Q CB 0.101 28.770 28.738 -0.116 0.000 1.204 137 Q HN 0.482 nan 8.270 nan 0.000 0.524 138 P HA -0.034 nan 4.420 nan 0.000 0.265 138 P C -1.193 176.129 177.300 0.037 0.000 1.193 138 P CA 0.572 63.570 63.100 -0.170 0.000 0.765 138 P CB 0.372 31.738 31.700 -0.557 0.000 0.823 139 V N 3.597 123.603 119.914 0.154 0.000 2.370 139 V HA 0.262 4.382 4.120 0.001 0.000 0.283 139 V C 0.565 176.697 176.094 0.063 0.000 1.023 139 V CA -0.761 61.606 62.300 0.112 0.000 0.857 139 V CB 1.355 33.230 31.823 0.086 0.000 0.985 139 V HN 0.282 nan 8.190 nan 0.000 0.443 140 K N 5.647 126.031 120.400 -0.028 0.000 2.412 140 K HA 0.131 4.451 4.320 0.001 0.000 0.284 140 K C 0.655 177.026 176.600 -0.381 0.000 1.046 140 K CA -0.299 55.726 56.287 -0.436 0.000 0.999 140 K CB 0.720 32.988 32.500 -0.387 0.000 0.941 140 K HN 0.535 nan 8.250 nan 0.000 0.474 141 M N 4.069 123.345 119.600 -0.539 0.000 2.325 141 M HA 0.140 4.621 4.480 0.001 0.000 0.265 141 M C 0.121 176.168 176.300 -0.422 0.000 1.094 141 M CA 0.997 56.053 55.300 -0.406 0.000 1.161 141 M CB -0.709 31.615 32.600 -0.459 0.000 1.358 141 M HN 0.600 nan 8.290 nan 0.000 0.446 142 F N -2.256 117.299 119.950 -0.658 0.000 2.703 142 F HA 0.500 5.028 4.527 0.001 0.000 0.308 142 F C -1.288 174.235 175.800 -0.461 0.000 1.126 142 F CA -2.024 55.527 58.000 -0.749 0.000 0.959 142 F CB 0.439 38.582 39.000 -1.429 0.000 1.297 142 F HN -0.210 nan 8.300 nan 0.000 0.441 143 D N 2.078 122.386 120.400 -0.154 0.000 2.382 143 D HA 0.179 4.819 4.640 0.001 0.000 0.245 143 D C -0.076 176.277 176.300 0.088 0.000 1.120 143 D CA -0.009 53.941 54.000 -0.084 0.000 0.890 143 D CB 1.125 41.904 40.800 -0.035 0.000 1.201 143 D HN 0.504 nan 8.370 nan 0.000 0.433 144 R N 1.213 121.732 120.500 0.031 0.000 2.537 144 R HA 0.040 4.381 4.340 0.001 0.000 0.280 144 R C 0.729 177.120 176.300 0.152 0.000 1.058 144 R CA -0.229 55.953 56.100 0.137 0.000 1.057 144 R CB 0.563 30.903 30.300 0.066 0.000 0.973 144 R HN 0.458 nan 8.270 nan 0.000 0.438 145 H N 1.022 120.154 119.070 0.103 0.000 2.629 145 H HA -0.020 4.536 4.556 0.001 0.000 0.357 145 H C 0.747 176.098 175.328 0.039 0.000 1.121 145 H CA 0.496 56.580 56.048 0.061 0.000 1.406 145 H CB 1.246 31.041 29.762 0.055 0.000 1.456 145 H HN 0.744 nan 8.280 nan 0.000 0.579 146 S N 1.830 117.374 115.700 -0.261 0.000 2.442 146 S HA -0.192 4.278 4.470 0.001 0.000 0.236 146 S C 2.031 176.657 174.600 0.043 0.000 1.007 146 S CA 0.985 59.122 58.200 -0.105 0.000 0.965 146 S CB -0.318 62.781 63.200 -0.169 0.000 0.773 146 S HN 0.635 nan 8.310 nan 0.000 0.504 147 S N 1.094 116.936 115.700 0.235 0.000 2.515 147 S HA 0.157 4.628 4.470 0.001 0.000 0.231 147 S C 1.320 175.990 174.600 0.118 0.000 0.987 147 S CA 0.239 58.554 58.200 0.192 0.000 0.936 147 S CB -0.497 62.849 63.200 0.243 0.000 0.766 147 S HN 0.376 nan 8.310 nan 0.000 0.528 148 L N 1.439 122.738 121.223 0.127 0.000 2.592 148 L HA 0.463 4.803 4.340 0.001 0.000 0.227 148 L C 1.281 178.186 176.870 0.058 0.000 1.127 148 L CA 0.165 55.054 54.840 0.082 0.000 0.884 148 L CB -0.753 41.365 42.059 0.098 0.000 1.065 148 L HN 0.346 nan 8.230 nan 0.000 0.457 149 A N 0.008 122.858 122.820 0.050 0.000 2.566 149 A HA 0.385 4.705 4.320 0.001 0.000 0.245 149 A C 1.613 179.211 177.584 0.023 0.000 1.056 149 A CA 0.706 52.760 52.037 0.029 0.000 0.757 149 A CB -0.691 18.317 19.000 0.014 0.000 0.979 149 A HN 0.668 nan 8.150 nan 0.000 0.508 150 G N 1.158 109.970 108.800 0.021 0.000 2.184 150 G HA2 -0.275 3.685 3.960 0.001 0.000 0.264 150 G HA3 -0.275 3.685 3.960 0.001 0.000 0.264 150 G C 0.457 175.370 174.900 0.020 0.000 0.975 150 G CA 0.294 45.404 45.100 0.018 0.000 0.642 150 G HN 1.092 nan 8.290 nan 0.000 0.536 151 C N 0.912 120.228 119.300 0.026 0.000 2.605 151 C HA 0.511 4.971 4.460 0.001 0.000 0.404 151 C C 1.142 176.152 174.990 0.033 0.000 1.284 151 C CA -0.384 58.649 59.018 0.025 0.000 2.199 151 C CB 1.157 28.914 27.740 0.027 0.000 2.647 151 C HN 0.603 nan 8.230 nan 0.000 0.604 152 Q N 2.320 122.139 119.800 0.030 0.000 2.281 152 Q HA 0.160 4.501 4.340 0.001 0.000 0.267 152 Q C -0.460 175.563 176.000 0.037 0.000 1.053 152 Q CA -0.085 55.743 55.803 0.041 0.000 0.905 152 Q CB 0.313 29.064 28.738 0.023 0.000 1.195 152 Q HN 0.531 nan 8.270 nan 0.000 0.398 153 I N 6.688 127.288 120.570 0.050 0.000 2.471 153 I HA -0.033 4.137 4.170 0.001 0.000 0.286 153 I C 1.088 177.165 176.117 -0.067 0.000 1.079 153 I CA 0.435 61.708 61.300 -0.045 0.000 1.398 153 I CB 0.514 38.466 38.000 -0.080 0.000 1.403 153 I HN 0.704 nan 8.210 nan 0.000 0.530 154 I N 2.149 122.648 120.570 -0.118 0.000 4.288 154 I HA 0.424 4.595 4.170 0.001 0.000 0.331 154 I C 0.400 176.530 176.117 0.023 0.000 1.322 154 I CA 0.086 61.418 61.300 0.053 0.000 1.149 154 I CB 0.508 38.563 38.000 0.091 0.000 1.112 154 I HN 0.475 nan 8.210 nan 0.000 0.403 155 N N 0.052 118.596 118.700 -0.260 0.000 3.185 155 N HA 0.347 5.088 4.740 0.001 0.000 0.238 155 N C -2.294 173.246 175.510 0.051 0.000 1.451 155 N CA -0.449 52.597 53.050 -0.007 0.000 0.888 155 N CB 2.133 40.760 38.487 0.232 0.000 1.413 155 N HN 0.087 nan 8.380 nan 0.000 0.511 156 Y N 0.880 121.293 120.300 0.189 0.000 2.399 156 Y HA 0.564 5.115 4.550 0.001 0.000 0.327 156 Y C -1.304 174.799 175.900 0.338 0.000 1.111 156 Y CA -0.543 57.721 58.100 0.272 0.000 1.047 156 Y CB 0.903 39.580 38.460 0.362 0.000 1.259 156 Y HN 0.406 nan 8.280 nan 0.000 0.434 157 R N 4.832 125.225 120.500 -0.179 0.000 2.795 157 R HA 0.590 4.931 4.340 0.001 0.000 0.275 157 R C -1.050 175.204 176.300 -0.076 0.000 0.981 157 R CA -0.803 55.311 56.100 0.024 0.000 0.917 157 R CB 2.315 32.788 30.300 0.289 0.000 1.202 157 R HN 0.982 nan 8.270 nan 0.000 0.469 158 T N -2.074 112.510 114.554 0.050 0.000 2.906 158 T HA 0.323 4.673 4.350 0.001 0.000 0.295 158 T C -0.617 173.962 174.700 -0.202 0.000 1.075 158 T CA -0.883 61.147 62.100 -0.115 0.000 1.005 158 T CB 1.744 70.582 68.868 -0.050 0.000 1.136 158 T HN 0.290 nan 8.240 nan 0.000 0.498 159 D N 1.846 121.821 120.400 -0.708 0.000 2.384 159 D HA 0.123 4.764 4.640 0.001 0.000 0.244 159 D C 1.113 177.370 176.300 -0.071 0.000 1.251 159 D CA -0.489 53.288 54.000 -0.371 0.000 0.961 159 D CB 0.790 41.327 40.800 -0.439 0.000 1.116 159 D HN 0.649 nan 8.370 nan 0.000 0.484 160 A N 0.858 123.688 122.820 0.017 0.000 1.940 160 A HA -0.231 4.090 4.320 0.001 0.000 0.219 160 A C 1.947 179.553 177.584 0.038 0.000 1.176 160 A CA 1.603 53.668 52.037 0.047 0.000 0.631 160 A CB -0.591 18.447 19.000 0.064 0.000 0.814 160 A HN 0.650 nan 8.150 nan 0.000 0.446 161 K N -0.845 119.575 120.400 0.032 0.000 2.444 161 K HA 0.104 4.425 4.320 0.001 0.000 0.193 161 K C -0.077 176.540 176.600 0.028 0.000 1.024 161 K CA 0.313 56.621 56.287 0.035 0.000 1.077 161 K CB 0.101 32.627 32.500 0.044 0.000 0.833 161 K HN 0.555 nan 8.250 nan 0.000 0.517 162 Q N 0.101 119.911 119.800 0.016 0.000 2.457 162 Q HA -0.231 4.110 4.340 0.001 0.000 0.283 162 Q C 0.354 176.349 176.000 -0.007 0.000 1.234 162 Q CA 0.397 56.225 55.803 0.042 0.000 0.877 162 Q CB -0.572 28.246 28.738 0.133 0.000 1.250 162 Q HN 0.068 nan 8.270 nan 0.000 0.481 163 K N -1.241 119.106 120.400 -0.088 0.000 2.361 163 K HA 0.101 4.422 4.320 0.001 0.000 0.194 163 K C -0.341 175.877 176.600 -0.637 0.000 1.032 163 K CA 0.710 56.834 56.287 -0.272 0.000 1.048 163 K CB 0.461 32.829 32.500 -0.221 0.000 0.842 163 K HN 0.257 nan 8.250 nan 0.000 0.526 164 W N 1.307 122.435 121.300 -0.286 0.000 2.619 164 W HA 0.479 5.140 4.660 0.001 0.000 0.327 164 W C -0.668 175.610 176.519 -0.402 0.000 1.027 164 W CA -0.546 56.568 57.345 -0.386 0.000 1.233 164 W CB 1.063 30.189 29.460 -0.557 0.000 1.370 164 W HN -0.294 nan 8.180 nan 0.000 0.453 165 L N 4.628 125.872 121.223 0.033 0.000 2.386 165 L HA 0.700 5.041 4.340 0.001 0.000 0.271 165 L C -1.059 175.879 176.870 0.113 0.000 0.993 165 L CA -1.276 53.618 54.840 0.091 0.000 0.819 165 L CB 1.897 44.184 42.059 0.380 0.000 1.294 165 L HN 0.264 nan 8.230 nan 0.000 0.414 166 L N 3.913 125.190 121.223 0.089 0.000 2.415 166 L HA 0.542 4.883 4.340 0.001 0.000 0.268 166 L C -1.371 175.626 176.870 0.213 0.000 0.984 166 L CA -0.316 54.604 54.840 0.132 0.000 0.853 166 L CB 1.618 43.788 42.059 0.185 0.000 1.215 166 L HN 0.500 nan 8.230 nan 0.000 0.419 167 L N 4.832 126.260 121.223 0.342 0.000 2.307 167 L HA 0.639 4.980 4.340 0.001 0.000 0.282 167 L C -0.628 176.359 176.870 0.196 0.000 1.051 167 L CA 0.428 55.512 54.840 0.407 0.000 0.804 167 L CB 1.309 43.663 42.059 0.492 0.000 1.197 167 L HN 0.714 nan 8.230 nan 0.000 0.431 168 T N 4.641 119.275 114.554 0.133 0.000 2.812 168 T HA 0.651 5.002 4.350 0.001 0.000 0.282 168 T C -0.514 174.207 174.700 0.036 0.000 0.990 168 T CA -0.668 61.481 62.100 0.082 0.000 0.960 168 T CB 1.203 70.135 68.868 0.108 0.000 0.948 168 T HN 0.675 nan 8.240 nan 0.000 0.438 169 G N 3.250 112.074 108.800 0.040 0.000 2.658 169 G HA2 0.799 4.760 3.960 0.001 0.000 0.292 169 G HA3 0.799 4.760 3.960 0.001 0.000 0.292 169 G C -1.244 173.680 174.900 0.040 0.000 1.320 169 G CA -0.868 44.250 45.100 0.031 0.000 0.933 169 G HN 0.686 nan 8.290 nan 0.000 0.476 170 I N -1.711 118.882 120.570 0.037 0.000 2.934 170 I HA 0.888 5.059 4.170 0.001 0.000 0.306 170 I C -0.435 175.683 176.117 0.001 0.000 1.110 170 I CA -1.092 60.225 61.300 0.028 0.000 1.019 170 I CB 2.672 40.708 38.000 0.059 0.000 1.227 170 I HN 0.590 nan 8.210 nan 0.000 0.434 171 S N 2.627 118.313 115.700 -0.023 0.000 2.546 171 S HA 0.765 5.236 4.470 0.001 0.000 0.272 171 S C -0.336 174.233 174.600 -0.052 0.000 1.140 171 S CA -0.652 57.532 58.200 -0.027 0.000 0.920 171 S CB 1.534 64.725 63.200 -0.016 0.000 1.083 171 S HN 1.289 nan 8.310 nan 0.000 0.476 172 A N 2.805 125.598 122.820 -0.046 0.000 2.532 172 A HA 0.353 4.673 4.320 0.001 0.000 0.269 172 A C 0.399 177.960 177.584 -0.038 0.000 1.079 172 A CA 0.520 52.530 52.037 -0.046 0.000 0.800 172 A CB -0.693 18.292 19.000 -0.025 0.000 1.000 172 A HN 0.810 nan 8.150 nan 0.000 0.522 177 V N 4.441 124.191 119.914 -0.273 0.000 2.389 177 V HA 0.232 4.353 4.120 0.001 0.000 0.264 177 V C -0.032 175.955 176.094 -0.177 0.000 1.049 177 V CA -0.327 61.772 62.300 -0.335 0.000 0.932 177 V CB 0.962 32.333 31.823 -0.753 0.000 1.011 177 V HN 0.391 nan 8.190 nan 0.000 0.475 178 V N 6.271 126.126 119.914 -0.098 0.000 2.583 178 V HA 0.254 4.375 4.120 0.001 0.000 0.287 178 V C 0.628 176.663 176.094 -0.099 0.000 1.051 178 V CA 0.050 62.302 62.300 -0.081 0.000 1.010 178 V CB 1.239 33.018 31.823 -0.074 0.000 0.988 178 V HN 0.598 nan 8.190 nan 0.000 0.478 179 G N 4.403 113.034 108.800 -0.282 0.000 2.335 179 G HA2 0.635 4.596 3.960 0.001 0.000 0.316 179 G HA3 0.635 4.596 3.960 0.001 0.000 0.316 179 G C -0.921 173.878 174.900 -0.168 0.000 1.129 179 G CA -0.420 44.521 45.100 -0.265 0.000 0.899 179 G HN 0.665 nan 8.290 nan 0.000 0.448 180 A N 3.239 126.015 122.820 -0.074 0.000 2.311 180 A HA 0.788 5.109 4.320 0.001 0.000 0.306 180 A C -0.139 177.425 177.584 -0.032 0.000 1.189 180 A CA -0.557 51.447 52.037 -0.054 0.000 0.791 180 A CB 0.949 19.938 19.000 -0.020 0.000 1.172 180 A HN 0.661 nan 8.150 nan 0.000 0.481 181 M N 1.429 120.989 119.600 -0.067 0.000 2.598 181 M HA 0.481 4.962 4.480 0.001 0.000 0.317 181 M C -0.265 175.983 176.300 -0.085 0.000 1.179 181 M CA -0.373 54.899 55.300 -0.047 0.000 0.936 181 M CB 2.267 34.827 32.600 -0.067 0.000 1.713 181 M HN 0.776 nan 8.290 nan 0.000 0.460 182 Q N 2.893 122.669 119.800 -0.040 0.000 2.320 182 Q HA 0.522 4.863 4.340 0.001 0.000 0.268 182 Q C -2.082 173.851 176.000 -0.112 0.000 1.023 182 Q CA -0.777 54.970 55.803 -0.093 0.000 0.744 182 Q CB 1.730 30.470 28.738 0.004 0.000 1.246 182 Q HN 0.707 nan 8.270 nan 0.000 0.462 183 L N 5.155 126.279 121.223 -0.164 0.000 2.257 183 L HA 0.438 4.779 4.340 0.001 0.000 0.290 183 L C -1.870 174.928 176.870 -0.120 0.000 1.044 183 L CA -0.357 54.393 54.840 -0.150 0.000 0.810 183 L CB 0.850 42.770 42.059 -0.233 0.000 1.193 183 L HN 0.664 nan 8.230 nan 0.000 0.425 184 Y N 3.932 124.020 120.300 -0.353 0.000 2.335 184 Y HA 0.511 5.062 4.550 0.001 0.000 0.338 184 Y C -0.037 175.627 175.900 -0.393 0.000 0.977 184 Y CA -0.388 57.424 58.100 -0.480 0.000 1.114 184 Y CB 1.627 39.461 38.460 -1.043 0.000 1.182 184 Y HN 0.704 nan 8.280 nan 0.000 0.463 185 S N 6.366 121.464 115.700 -1.004 0.000 2.439 185 S HA 0.254 4.725 4.470 0.001 0.000 0.282 185 S C 0.809 174.599 174.600 -1.350 0.000 1.170 185 S CA -0.520 56.865 58.200 -1.358 0.000 1.054 185 S CB 0.302 62.769 63.200 -1.223 0.000 0.956 185 S HN 0.914 nan 8.310 nan 0.000 0.490 186 V N 4.489 123.846 119.914 -0.929 0.000 2.358 186 V HA -0.122 3.999 4.120 0.001 0.000 0.246 186 V C 1.510 177.363 176.094 -0.401 0.000 1.047 186 V CA 1.249 63.264 62.300 -0.475 0.000 1.035 186 V CB -0.025 31.675 31.823 -0.205 0.000 0.658 186 V HN 0.617 nan 8.190 nan 0.000 0.452 187 D N 0.824 120.958 120.400 -0.444 0.000 2.117 187 D HA -0.108 4.532 4.640 0.001 0.000 0.198 187 D C 2.213 178.351 176.300 -0.270 0.000 0.982 187 D CA 1.179 55.006 54.000 -0.288 0.000 0.828 187 D CB -0.043 40.616 40.800 -0.235 0.000 0.967 187 D HN 0.269 nan 8.370 nan 0.000 0.464 188 R N 0.552 120.831 120.500 -0.368 0.000 2.275 188 R HA 0.094 4.434 4.340 0.001 0.000 0.199 188 R C 0.252 176.398 176.300 -0.256 0.000 0.989 188 R CA 0.022 55.967 56.100 -0.259 0.000 1.016 188 R CB 0.116 30.275 30.300 -0.234 0.000 0.918 188 R HN 0.078 nan 8.270 nan 0.000 0.473 189 K N 1.153 121.319 120.400 -0.390 0.000 3.451 189 K HA -0.187 4.134 4.320 0.001 0.000 0.273 189 K C -0.824 175.660 176.600 -0.194 0.000 0.944 189 K CA 0.587 56.683 56.287 -0.318 0.000 0.734 189 K CB -1.336 31.146 32.500 -0.031 0.000 1.437 189 K HN 0.292 nan 8.250 nan 0.000 0.454 190 V N 0.484 120.160 119.914 -0.397 0.000 2.808 190 V HA 0.189 4.310 4.120 0.001 0.000 0.308 190 V C -0.328 175.677 176.094 -0.149 0.000 1.099 190 V CA -0.846 61.366 62.300 -0.146 0.000 0.920 190 V CB 2.435 34.191 31.823 -0.111 0.000 1.014 190 V HN 0.051 nan 8.190 nan 0.000 0.425 191 S N 4.151 119.884 115.700 0.055 0.000 2.578 191 S HA 0.538 5.009 4.470 0.001 0.000 0.283 191 S C -0.836 173.741 174.600 -0.039 0.000 1.195 191 S CA -0.630 57.591 58.200 0.035 0.000 1.050 191 S CB 1.542 64.817 63.200 0.126 0.000 1.012 191 S HN 0.452 nan 8.310 nan 0.000 0.511 192 Q N 2.050 121.782 119.800 -0.112 0.000 2.375 192 Q HA 0.454 4.795 4.340 0.001 0.000 0.271 192 Q C -2.743 173.094 176.000 -0.271 0.000 1.074 192 Q CA -2.261 53.448 55.803 -0.157 0.000 0.808 192 Q CB 2.066 30.747 28.738 -0.094 0.000 1.327 192 Q HN 0.342 nan 8.270 nan 0.000 0.441 193 P HA 0.318 nan 4.420 nan 0.000 0.279 193 P C -0.853 176.314 177.300 -0.223 0.000 1.239 193 P CA -0.015 62.873 63.100 -0.354 0.000 0.789 193 P CB 1.033 32.505 31.700 -0.380 0.000 0.933 194 I N 0.982 121.418 120.570 -0.224 0.000 2.569 194 I HA 0.260 4.431 4.170 0.001 0.000 0.290 194 I C 0.273 176.261 176.117 -0.215 0.000 1.088 194 I CA -0.866 60.271 61.300 -0.272 0.000 1.047 194 I CB 2.777 40.501 38.000 -0.459 0.000 1.237 194 I HN 0.290 nan 8.210 nan 0.000 0.421 195 E N 4.418 124.525 120.200 -0.156 0.000 2.129 195 E HA 0.546 4.897 4.350 0.001 0.000 0.283 195 E C -0.400 176.155 176.600 -0.075 0.000 1.080 195 E CA -0.160 56.173 56.400 -0.111 0.000 0.867 195 E CB 0.970 30.629 29.700 -0.067 0.000 1.056 195 E HN 0.853 nan 8.360 nan 0.000 0.404 196 G N 2.721 111.451 108.800 -0.116 0.000 2.677 196 G HA2 0.195 4.156 3.960 0.001 0.000 0.291 196 G HA3 0.195 4.156 3.960 0.001 0.000 0.291 196 G C -0.745 174.106 174.900 -0.081 0.000 1.435 196 G CA -0.495 44.612 45.100 0.011 0.000 0.826 196 G HN 0.647 nan 8.290 nan 0.000 0.491 197 H N -0.429 118.740 119.070 0.164 0.000 2.615 197 H HA 0.598 5.154 4.556 0.001 0.000 0.275 197 H C 1.091 176.528 175.328 0.181 0.000 0.981 197 H CA 0.861 57.014 56.048 0.175 0.000 1.252 197 H CB 1.233 31.144 29.762 0.248 0.000 1.447 197 H HN 0.724 nan 8.280 nan 0.000 0.498 198 A N 0.437 123.429 122.820 0.287 0.000 2.549 198 A HA 0.812 5.133 4.320 0.001 0.000 0.297 198 A C -1.414 176.264 177.584 0.157 0.000 1.061 198 A CA -0.002 52.161 52.037 0.210 0.000 0.690 198 A CB 1.346 20.458 19.000 0.187 0.000 1.287 198 A HN 0.288 nan 8.150 nan 0.000 0.402 199 A N 0.219 123.121 122.820 0.135 0.000 2.599 199 A HA 0.980 5.301 4.320 0.001 0.000 0.290 199 A C -0.542 177.087 177.584 0.074 0.000 1.101 199 A CA 0.068 52.145 52.037 0.066 0.000 0.674 199 A CB 1.267 20.353 19.000 0.145 0.000 1.277 199 A HN 2.278 nan 8.150 nan 0.000 0.419 200 S N -0.851 114.839 115.700 -0.017 0.000 2.543 200 S HA 0.715 5.186 4.470 0.001 0.000 0.274 200 S C -1.614 172.965 174.600 -0.036 0.000 1.149 200 S CA -0.483 57.751 58.200 0.056 0.000 0.866 200 S CB 0.476 63.736 63.200 0.101 0.000 1.111 200 S HN 0.714 nan 8.310 nan 0.000 0.457 201 F N 1.908 121.984 119.950 0.211 0.000 2.411 201 F HA 0.869 5.397 4.527 0.001 0.000 0.324 201 F C 0.838 176.701 175.800 0.105 0.000 1.086 201 F CA 0.144 58.251 58.000 0.178 0.000 1.028 201 F CB 1.669 40.762 39.000 0.156 0.000 1.284 201 F HN 0.791 nan 8.300 nan 0.000 0.501 202 A N 0.683 123.663 122.820 0.266 0.000 2.605 202 A HA 0.572 4.893 4.320 0.001 0.000 0.294 202 A C -1.636 176.033 177.584 0.143 0.000 1.062 202 A CA -0.917 51.220 52.037 0.167 0.000 0.682 202 A CB 1.545 20.608 19.000 0.106 0.000 1.278 202 A HN 0.498 nan 8.150 nan 0.000 0.410 203 Q N 0.327 120.208 119.800 0.134 0.000 2.243 203 Q HA 0.651 4.992 4.340 0.001 0.000 0.252 203 Q C -1.638 174.464 176.000 0.171 0.000 0.909 203 Q CA 0.058 55.932 55.803 0.119 0.000 0.922 203 Q CB 1.803 30.590 28.738 0.083 0.000 1.215 203 Q HN 0.667 nan 8.270 nan 0.000 0.427 204 F N 1.335 121.272 119.950 -0.023 0.000 2.630 204 F HA 0.299 4.827 4.527 0.001 0.000 0.325 204 F C -1.146 174.658 175.800 0.007 0.000 1.184 204 F CA -0.686 57.301 58.000 -0.021 0.000 1.011 204 F CB 1.420 40.370 39.000 -0.083 0.000 1.268 204 F HN 0.312 nan 8.300 nan 0.000 0.480 205 K N 7.815 127.881 120.400 -0.556 0.000 2.265 205 K HA 0.525 4.845 4.320 0.001 0.000 0.267 205 K C -0.682 175.643 176.600 -0.458 0.000 0.994 205 K CA -0.606 55.485 56.287 -0.325 0.000 0.860 205 K CB 1.073 33.450 32.500 -0.205 0.000 1.099 205 K HN 0.829 nan 8.250 nan 0.000 0.448 206 M N 2.758 122.306 119.600 -0.087 0.000 2.240 206 M HA 0.067 4.548 4.480 0.001 0.000 0.333 206 M C 0.305 176.598 176.300 -0.011 0.000 1.110 206 M CA -0.044 55.288 55.300 0.055 0.000 1.173 206 M CB 0.564 33.312 32.600 0.246 0.000 1.458 206 M HN 0.457 nan 8.290 nan 0.000 0.458 207 E N 1.614 121.824 120.200 0.018 0.000 2.652 207 E HA -0.026 4.325 4.350 0.001 0.000 0.255 207 E C 1.082 177.692 176.600 0.017 0.000 0.952 207 E CA 1.171 57.576 56.400 0.009 0.000 0.947 207 E CB 0.013 29.729 29.700 0.027 0.000 0.912 207 E HN 0.959 nan 8.360 nan 0.000 0.489 208 G N 3.457 112.260 108.800 0.004 0.000 2.189 208 G HA2 -0.297 3.664 3.960 0.001 0.000 0.267 208 G HA3 -0.297 3.664 3.960 0.001 0.000 0.267 208 G C 0.369 175.278 174.900 0.015 0.000 0.975 208 G CA 0.269 45.374 45.100 0.010 0.000 0.644 208 G HN 0.471 nan 8.290 nan 0.000 0.537 209 N N 0.037 118.747 118.700 0.017 0.000 2.524 209 N HA 0.641 5.382 4.740 0.001 0.000 0.283 209 N C 1.383 176.901 175.510 0.013 0.000 1.142 209 N CA 0.437 53.502 53.050 0.025 0.000 0.984 209 N CB 1.277 39.790 38.487 0.043 0.000 1.155 209 N HN 0.350 nan 8.380 nan 0.000 0.467 210 A N 2.004 124.835 122.820 0.018 0.000 1.933 210 A HA -0.071 4.249 4.320 0.001 0.000 0.218 210 A C 0.332 177.922 177.584 0.010 0.000 1.175 210 A CA 1.387 53.431 52.037 0.013 0.000 0.628 210 A CB -0.057 18.954 19.000 0.017 0.000 0.814 210 A HN 0.649 nan 8.150 nan 0.000 0.444 211 E N -0.396 119.814 120.200 0.017 0.000 2.369 211 E HA 0.377 4.728 4.350 0.001 0.000 0.270 211 E C -1.220 175.392 176.600 0.020 0.000 0.909 211 E CA -0.745 55.666 56.400 0.019 0.000 0.775 211 E CB 0.830 30.548 29.700 0.030 0.000 1.270 211 E HN 0.416 nan 8.360 nan 0.000 0.445 212 E N 0.819 121.029 120.200 0.016 0.000 2.413 212 E HA 0.129 4.480 4.350 0.001 0.000 0.263 212 E C -0.452 176.180 176.600 0.054 0.000 1.015 212 E CA 0.294 56.708 56.400 0.023 0.000 0.916 212 E CB 0.584 30.298 29.700 0.024 0.000 0.947 212 E HN 0.236 nan 8.360 nan 0.000 0.440 213 S N 2.421 118.169 115.700 0.081 0.000 2.584 213 S HA 0.152 4.622 4.470 0.001 0.000 0.273 213 S C -0.023 174.608 174.600 0.051 0.000 1.311 213 S CA -0.384 57.862 58.200 0.078 0.000 1.034 213 S CB 0.650 63.914 63.200 0.107 0.000 0.939 213 S HN 0.422 nan 8.310 nan 0.000 0.513 214 T N 3.564 118.131 114.554 0.023 0.000 2.727 214 T HA 0.264 4.614 4.350 0.001 0.000 0.298 214 T C -0.575 174.110 174.700 -0.025 0.000 0.942 214 T CA -0.073 62.041 62.100 0.023 0.000 0.997 214 T CB 0.148 69.022 68.868 0.010 0.000 0.917 214 T HN 0.115 nan 8.240 nan 0.000 0.487 215 L N 4.730 125.943 121.223 -0.017 0.000 2.334 215 L HA 0.421 4.762 4.340 0.001 0.000 0.277 215 L C -0.725 176.193 176.870 0.081 0.000 1.075 215 L CA -0.845 53.923 54.840 -0.120 0.000 0.804 215 L CB 0.810 42.669 42.059 -0.334 0.000 1.174 215 L HN 0.500 nan 8.230 nan 0.000 0.438 216 F N 3.403 123.247 119.950 -0.176 0.000 2.460 216 F HA 0.434 4.962 4.527 0.001 0.000 0.341 216 F C -0.545 175.150 175.800 -0.175 0.000 1.130 216 F CA -1.183 56.639 58.000 -0.297 0.000 0.962 216 F CB 1.195 39.999 39.000 -0.327 0.000 1.171 216 F HN 0.424 nan 8.300 nan 0.000 0.436 217 C N 9.015 127.938 119.300 -0.629 0.000 2.322 217 C HA 0.868 5.329 4.460 0.001 0.000 0.324 217 C C -1.047 173.580 174.990 -0.604 0.000 1.284 217 C CA -0.605 58.085 59.018 -0.547 0.000 1.606 217 C CB -0.749 26.807 27.740 -0.306 0.000 2.251 217 C HN 0.775 nan 8.230 nan 0.000 0.502 218 F N 4.105 123.668 119.950 -0.646 0.000 2.591 218 F HA 0.858 5.385 4.527 0.001 0.000 0.309 218 F C -0.448 175.233 175.800 -0.198 0.000 1.098 218 F CA -0.738 57.001 58.000 -0.435 0.000 0.937 218 F CB 0.956 39.650 39.000 -0.509 0.000 1.250 218 F HN 0.778 nan 8.300 nan 0.000 0.447 219 A N 3.870 126.698 122.820 0.014 0.000 2.374 219 A HA 0.897 5.218 4.320 0.001 0.000 0.317 219 A C -1.723 175.974 177.584 0.189 0.000 1.094 219 A CA -1.016 51.012 52.037 -0.016 0.000 0.765 219 A CB 1.789 20.760 19.000 -0.047 0.000 1.268 219 A HN 1.142 nan 8.150 nan 0.000 0.438 220 V N 0.765 120.798 119.914 0.199 0.000 3.147 220 V HA 0.562 4.683 4.120 0.001 0.000 0.299 220 V C -1.111 175.182 176.094 0.332 0.000 1.302 220 V CA -0.878 61.605 62.300 0.304 0.000 1.015 220 V CB 1.912 33.834 31.823 0.166 0.000 1.086 220 V HN 0.791 nan 8.190 nan 0.000 0.437 221 R N 4.292 125.070 120.500 0.463 0.000 2.310 221 R HA 0.605 4.946 4.340 0.001 0.000 0.316 221 R C -0.622 175.776 176.300 0.163 0.000 1.004 221 R CA -0.107 56.134 56.100 0.235 0.000 0.900 221 R CB 1.158 31.476 30.300 0.029 0.000 1.152 221 R HN 0.822 nan 8.270 nan 0.000 0.513 222 G N 1.073 109.926 108.800 0.087 0.000 3.122 222 G HA2 0.054 4.015 3.960 0.001 0.000 0.180 222 G HA3 0.054 4.015 3.960 0.001 0.000 0.180 222 G C 0.082 174.994 174.900 0.020 0.000 1.279 222 G CA -0.293 44.828 45.100 0.035 0.000 0.987 222 G HN 0.563 nan 8.290 nan 0.000 0.589 223 Q N -0.741 119.066 119.800 0.013 0.000 2.135 223 Q HA -0.065 4.276 4.340 0.001 0.000 0.204 223 Q C 2.417 178.427 176.000 0.016 0.000 0.981 223 Q CA 1.505 57.313 55.803 0.008 0.000 0.856 223 Q CB -0.174 28.568 28.738 0.007 0.000 0.902 223 Q HN 0.473 nan 8.270 nan 0.000 0.425 224 A N 0.308 123.146 122.820 0.030 0.000 2.291 224 A HA 0.382 4.703 4.320 0.001 0.000 0.220 224 A C 0.918 178.526 177.584 0.041 0.000 1.262 224 A CA 0.665 52.722 52.037 0.034 0.000 0.867 224 A CB -0.719 18.305 19.000 0.041 0.000 0.888 224 A HN 0.424 nan 8.150 nan 0.000 0.487 225 G N -1.115 107.708 108.800 0.039 0.000 2.593 225 G HA2 0.159 4.120 3.960 0.001 0.000 0.237 225 G HA3 0.159 4.120 3.960 0.001 0.000 0.237 225 G C 0.450 175.414 174.900 0.106 0.000 1.312 225 G CA -0.253 44.881 45.100 0.057 0.000 0.896 225 G HN 1.491 nan 8.290 nan 0.000 0.574 226 G N 0.170 109.079 108.800 0.181 0.000 2.370 226 G HA2 0.580 4.541 3.960 0.001 0.000 0.272 226 G HA3 0.580 4.541 3.960 0.001 0.000 0.272 226 G C -0.316 174.640 174.900 0.093 0.000 1.208 226 G CA 0.065 45.321 45.100 0.260 0.000 0.856 226 G HN 0.579 nan 8.290 nan 0.000 0.500 227 K N 1.295 121.708 120.400 0.021 0.000 2.469 227 K HA 0.470 4.791 4.320 0.001 0.000 0.254 227 K C -1.543 174.856 176.600 -0.336 0.000 0.939 227 K CA -0.907 55.272 56.287 -0.181 0.000 0.812 227 K CB 2.865 35.251 32.500 -0.190 0.000 1.301 227 K HN 0.401 nan 8.250 nan 0.000 0.433 228 L N 2.109 122.993 121.223 -0.565 0.000 2.356 228 L HA 0.453 4.794 4.340 0.001 0.000 0.277 228 L C -1.138 175.214 176.870 -0.864 0.000 0.996 228 L CA -0.246 54.197 54.840 -0.660 0.000 0.822 228 L CB 1.210 42.827 42.059 -0.736 0.000 1.256 228 L HN 0.528 nan 8.230 nan 0.000 0.413 229 H N 6.143 124.763 119.070 -0.750 0.000 2.495 229 H HA 0.550 5.106 4.556 0.001 0.000 0.348 229 H C -1.017 173.938 175.328 -0.622 0.000 1.113 229 H CA -0.438 55.161 56.048 -0.747 0.000 1.195 229 H CB 2.126 31.140 29.762 -1.246 0.000 1.521 229 H HN 0.537 nan 8.280 nan 0.000 0.509 230 I N 5.129 125.562 120.570 -0.228 0.000 2.410 230 I HA 0.334 4.505 4.170 0.001 0.000 0.286 230 I C 0.145 176.295 176.117 0.056 0.000 1.009 230 I CA -0.579 60.639 61.300 -0.137 0.000 1.111 230 I CB 1.496 39.447 38.000 -0.083 0.000 1.262 230 I HN 0.416 nan 8.210 nan 0.000 0.443 231 I N 1.737 122.312 120.570 0.008 0.000 2.934 231 I HA 0.620 4.791 4.170 0.001 0.000 0.306 231 I C -0.710 175.412 176.117 0.010 0.000 1.110 231 I CA -0.735 60.636 61.300 0.118 0.000 1.019 231 I CB 2.335 40.422 38.000 0.144 0.000 1.227 231 I HN 0.597 nan 8.210 nan 0.000 0.434 232 E N 4.892 125.130 120.200 0.062 0.000 2.227 232 E HA 0.470 4.820 4.350 0.001 0.000 0.282 232 E C -1.108 175.424 176.600 -0.112 0.000 1.015 232 E CA -0.892 55.485 56.400 -0.039 0.000 0.823 232 E CB 1.534 31.273 29.700 0.065 0.000 1.081 232 E HN 0.718 nan 8.360 nan 0.000 0.396 233 V N 2.445 122.183 119.914 -0.293 0.000 2.472 233 V HA 0.792 4.913 4.120 0.001 0.000 0.290 233 V C 0.347 176.100 176.094 -0.568 0.000 1.037 233 V CA -0.406 61.469 62.300 -0.709 0.000 0.908 233 V CB 1.500 32.431 31.823 -1.486 0.000 0.985 233 V HN 0.807 nan 8.190 nan 0.000 0.454 234 G N 4.389 113.029 108.800 -0.267 0.000 2.710 234 G HA2 -0.145 3.816 3.960 0.001 0.000 0.668 234 G HA3 -0.145 3.816 3.960 0.001 0.000 0.668 234 G C -0.698 174.267 174.900 0.108 0.000 1.320 234 G CA -0.668 44.554 45.100 0.203 0.000 0.860 234 G HN 0.875 nan 8.290 nan 0.000 0.538 235 T N 2.912 117.545 114.554 0.133 0.000 2.771 235 T HA 0.442 4.793 4.350 0.001 0.000 0.291 235 T C -2.220 172.528 174.700 0.081 0.000 0.954 235 T CA -1.048 61.106 62.100 0.090 0.000 1.045 235 T CB 0.777 69.693 68.868 0.080 0.000 0.917 235 T HN 0.088 nan 8.240 nan 0.000 0.484 236 P HA -0.005 nan 4.420 nan 0.000 0.261 236 P C -2.315 175.023 177.300 0.063 0.000 1.165 236 P CA -0.741 62.402 63.100 0.071 0.000 0.759 236 P CB -0.258 31.484 31.700 0.070 0.000 0.772 237 P HA -0.033 nan 4.420 nan 0.000 0.264 237 P C -0.258 177.069 177.300 0.044 0.000 1.179 237 P CA 0.532 63.663 63.100 0.052 0.000 0.763 237 P CB -0.090 31.639 31.700 0.049 0.000 0.806 238 T N 2.374 116.951 114.554 0.037 0.000 2.777 238 T HA 0.072 4.423 4.350 0.001 0.000 0.273 238 T C 1.098 175.815 174.700 0.030 0.000 1.016 238 T CA 1.334 63.452 62.100 0.031 0.000 1.156 238 T CB -0.226 68.658 68.868 0.026 0.000 1.019 238 T HN 0.713 nan 8.240 nan 0.000 0.503 239 G N 3.418 112.235 108.800 0.028 0.000 2.176 239 G HA2 -0.224 3.737 3.960 0.001 0.000 0.253 239 G HA3 -0.224 3.737 3.960 0.001 0.000 0.253 239 G C -0.112 174.808 174.900 0.033 0.000 0.979 239 G CA -0.544 44.572 45.100 0.027 0.000 0.641 239 G HN 0.626 nan 8.290 nan 0.000 0.530 240 N N 0.765 119.489 118.700 0.041 0.000 2.372 240 N HA 0.517 5.258 4.740 0.001 0.000 0.291 240 N C 0.090 175.633 175.510 0.056 0.000 1.024 240 N CA -0.425 52.657 53.050 0.053 0.000 0.873 240 N CB 1.066 39.591 38.487 0.064 0.000 1.206 240 N HN 0.433 nan 8.380 nan 0.000 0.486 241 Q N 2.098 121.934 119.800 0.060 0.000 2.392 241 Q HA 0.224 4.565 4.340 0.001 0.000 0.262 241 Q C -1.956 174.098 176.000 0.089 0.000 1.003 241 Q CA -1.268 54.573 55.803 0.062 0.000 0.888 241 Q CB 0.374 29.145 28.738 0.053 0.000 1.260 241 Q HN 0.403 nan 8.270 nan 0.000 0.435 242 P HA -0.059 nan 4.420 nan 0.000 0.272 242 P C -0.982 176.406 177.300 0.147 0.000 1.223 242 P CA -0.036 63.130 63.100 0.111 0.000 0.784 242 P CB 0.402 32.148 31.700 0.076 0.000 0.923 243 F N 3.796 123.770 119.950 0.039 0.000 2.444 243 F HA 0.309 4.837 4.527 0.001 0.000 0.360 243 F C -1.968 173.836 175.800 0.006 0.000 1.106 243 F CA -2.352 55.669 58.000 0.034 0.000 1.170 243 F CB 0.061 39.081 39.000 0.034 0.000 1.113 243 F HN 0.164 nan 8.300 nan 0.000 0.521 244 P HA 0.011 nan 4.420 nan 0.000 0.266 244 P C -1.015 176.070 177.300 -0.358 0.000 1.215 244 P CA 0.017 62.917 63.100 -0.333 0.000 0.763 244 P CB 0.332 31.831 31.700 -0.335 0.000 0.806 245 K N 3.541 123.901 120.400 -0.067 0.000 2.524 245 K HA 0.034 4.354 4.320 0.001 0.000 0.279 245 K C 0.455 177.028 176.600 -0.045 0.000 0.993 245 K CA 0.323 56.629 56.287 0.030 0.000 1.030 245 K CB 0.238 32.768 32.500 0.051 0.000 0.891 245 K HN 0.298 nan 8.250 nan 0.000 0.488 246 K N 1.138 121.537 120.400 -0.001 0.000 2.203 246 K HA 0.630 4.951 4.320 0.001 0.000 0.251 246 K C -0.869 175.679 176.600 -0.087 0.000 0.944 246 K CA -0.873 55.378 56.287 -0.061 0.000 0.829 246 K CB 2.213 34.674 32.500 -0.064 0.000 1.125 246 K HN 0.645 nan 8.250 nan 0.000 0.430 247 A N 2.792 125.531 122.820 -0.135 0.000 2.442 247 A HA 0.599 4.920 4.320 0.001 0.000 0.284 247 A C -0.846 176.594 177.584 -0.239 0.000 1.058 247 A CA -0.801 51.079 52.037 -0.263 0.000 0.738 247 A CB 0.741 19.659 19.000 -0.136 0.000 1.242 247 A HN 0.689 nan 8.150 nan 0.000 0.421 248 V N -0.572 119.160 119.914 -0.304 0.000 3.102 248 V HA 0.655 4.776 4.120 0.001 0.000 0.312 248 V C -1.226 174.755 176.094 -0.188 0.000 1.135 248 V CA -1.208 60.984 62.300 -0.180 0.000 1.022 248 V CB 2.182 33.937 31.823 -0.114 0.000 1.056 248 V HN 0.408 nan 8.190 nan 0.000 0.436 249 D N 3.578 123.935 120.400 -0.071 0.000 2.341 249 D HA 0.372 5.013 4.640 0.001 0.000 0.245 249 D C -0.460 175.859 176.300 0.032 0.000 1.106 249 D CA 0.330 54.319 54.000 -0.018 0.000 0.905 249 D CB 2.568 43.396 40.800 0.046 0.000 1.202 249 D HN 0.409 nan 8.370 nan 0.000 0.426 250 V N 2.926 122.863 119.914 0.037 0.000 2.328 250 V HA 0.140 4.261 4.120 0.001 0.000 0.278 250 V C -0.176 175.904 176.094 -0.024 0.000 1.021 250 V CA -0.749 61.593 62.300 0.070 0.000 0.838 250 V CB 0.786 32.599 31.823 -0.017 0.000 0.999 250 V HN 0.189 nan 8.190 nan 0.000 0.447 251 F N 7.174 127.030 119.950 -0.157 0.000 2.471 251 F HA 0.387 4.915 4.527 0.001 0.000 0.353 251 F C -0.846 174.659 175.800 -0.492 0.000 1.113 251 F CA 0.116 57.992 58.000 -0.206 0.000 1.262 251 F CB 0.332 39.220 39.000 -0.186 0.000 1.146 251 F HN 0.099 nan 8.300 nan 0.000 0.578 252 F N 4.862 124.242 119.950 -0.951 0.000 2.588 252 F HA 0.506 5.034 4.527 0.001 0.000 0.314 252 F C -2.072 172.976 175.800 -1.252 0.000 1.069 252 F CA -2.170 55.284 58.000 -0.909 0.000 0.931 252 F CB 1.202 39.894 39.000 -0.514 0.000 1.260 252 F HN 0.361 nan 8.300 nan 0.000 0.465 253 P HA 0.083 nan 4.420 nan 0.000 0.271 253 P C -2.110 175.088 177.300 -0.169 0.000 1.238 253 P CA -0.660 62.284 63.100 -0.259 0.000 0.794 253 P CB 0.193 31.867 31.700 -0.044 0.000 0.959 254 P HA -0.137 nan 4.420 nan 0.000 0.218 254 P C 0.649 177.964 177.300 0.025 0.000 1.149 254 P CA 1.405 64.507 63.100 0.003 0.000 0.817 254 P CB -0.052 31.674 31.700 0.043 0.000 0.785 255 E N -0.723 119.513 120.200 0.062 0.000 2.482 255 E HA 0.101 4.452 4.350 0.001 0.000 0.196 255 E C 1.078 177.779 176.600 0.168 0.000 1.047 255 E CA 0.554 57.022 56.400 0.113 0.000 0.869 255 E CB -0.355 29.434 29.700 0.148 0.000 0.836 255 E HN 0.140 nan 8.360 nan 0.000 0.520 256 A N 0.605 123.469 122.820 0.075 0.000 2.985 256 A HA 0.189 4.510 4.320 0.001 0.000 0.303 256 A C 0.859 178.326 177.584 -0.195 0.000 1.048 256 A CA -0.439 51.589 52.037 -0.016 0.000 1.016 256 A CB 0.087 19.013 19.000 -0.123 0.000 1.118 256 A HN 0.024 nan 8.150 nan 0.000 0.529 257 Q N 0.013 119.760 119.800 -0.090 0.000 2.224 257 Q HA -0.104 4.237 4.340 0.001 0.000 0.203 257 Q C 0.819 176.711 176.000 -0.180 0.000 0.970 257 Q CA 1.161 56.886 55.803 -0.130 0.000 0.865 257 Q CB 0.070 28.780 28.738 -0.047 0.000 0.922 257 Q HN 0.627 nan 8.270 nan 0.000 0.445 258 N N 0.384 119.004 118.700 -0.133 0.000 2.236 258 N HA 0.004 4.745 4.740 0.001 0.000 0.196 258 N C -0.506 174.846 175.510 -0.263 0.000 1.114 258 N CA 0.161 53.158 53.050 -0.088 0.000 0.859 258 N CB 0.351 38.909 38.487 0.117 0.000 0.982 258 N HN 0.149 nan 8.380 nan 0.000 0.493 259 D N 0.661 120.608 120.400 -0.756 0.000 2.362 259 D HA 0.233 4.874 4.640 0.001 0.000 0.242 259 D C -0.303 175.578 176.300 -0.697 0.000 1.132 259 D CA 0.058 53.473 54.000 -0.975 0.000 0.907 259 D CB 0.521 40.679 40.800 -1.070 0.000 1.195 259 D HN 0.100 nan 8.370 nan 0.000 0.429 260 F N -1.486 118.130 119.950 -0.557 0.000 2.713 260 F HA 0.569 5.096 4.527 0.001 0.000 0.311 260 F C -2.993 172.719 175.800 -0.145 0.000 1.141 260 F CA -2.341 55.372 58.000 -0.479 0.000 0.939 260 F CB 0.679 39.265 39.000 -0.691 0.000 1.325 260 F HN 0.035 nan 8.300 nan 0.000 0.453 261 P HA 0.228 nan 4.420 nan 0.000 0.268 261 P C 0.259 177.568 177.300 0.015 0.000 1.204 261 P CA 0.027 63.166 63.100 0.066 0.000 0.768 261 P CB 1.059 32.875 31.700 0.194 0.000 0.842 262 V N 0.846 120.753 119.914 -0.011 0.000 3.562 262 V HA 0.603 4.724 4.120 0.001 0.000 0.270 262 V C 0.134 176.309 176.094 0.134 0.000 1.418 262 V CA -0.167 62.161 62.300 0.046 0.000 1.033 262 V CB 0.565 32.363 31.823 -0.042 0.000 0.820 262 V HN 0.237 nan 8.190 nan 0.000 0.441 263 A N 1.719 124.614 122.820 0.126 0.000 2.594 263 A HA 0.811 5.132 4.320 0.001 0.000 0.295 263 A C -1.374 176.301 177.584 0.152 0.000 1.071 263 A CA -0.438 51.691 52.037 0.153 0.000 0.685 263 A CB 2.178 21.266 19.000 0.146 0.000 1.285 263 A HN 0.182 nan 8.150 nan 0.000 0.405 264 M N 1.584 121.284 119.600 0.166 0.000 2.322 264 M HA 0.493 4.974 4.480 0.001 0.000 0.286 264 M C -2.001 174.416 176.300 0.196 0.000 1.111 264 M CA -0.400 55.002 55.300 0.171 0.000 0.941 264 M CB 2.029 34.703 32.600 0.122 0.000 1.671 264 M HN 0.731 nan 8.290 nan 0.000 0.470 265 Q N 4.243 124.197 119.800 0.257 0.000 2.423 265 Q HA 0.666 5.007 4.340 0.001 0.000 0.278 265 Q C -1.451 174.761 176.000 0.354 0.000 1.097 265 Q CA -0.476 55.496 55.803 0.282 0.000 0.809 265 Q CB 3.092 31.986 28.738 0.259 0.000 1.391 265 Q HN 0.839 nan 8.270 nan 0.000 0.428 266 I N 0.646 121.389 120.570 0.288 0.000 2.466 266 I HA 0.271 4.442 4.170 0.001 0.000 0.289 266 I C -0.108 176.171 176.117 0.271 0.000 1.026 266 I CA -0.724 60.714 61.300 0.230 0.000 1.078 266 I CB 2.178 40.258 38.000 0.133 0.000 1.249 266 I HN 0.380 nan 8.210 nan 0.000 0.429 267 S N 4.837 120.714 115.700 0.295 0.000 2.430 267 S HA 0.232 4.703 4.470 0.001 0.000 0.289 267 S C 0.786 175.487 174.600 0.169 0.000 1.143 267 S CA -0.402 57.971 58.200 0.288 0.000 1.067 267 S CB 0.576 64.057 63.200 0.468 0.000 0.964 267 S HN 0.662 nan 8.310 nan 0.000 0.485 268 E N 3.490 123.763 120.200 0.123 0.000 2.435 268 E HA -0.038 4.313 4.350 0.001 0.000 0.195 268 E C 1.612 178.224 176.600 0.020 0.000 1.029 268 E CA 0.191 56.646 56.400 0.092 0.000 0.865 268 E CB 0.148 29.897 29.700 0.082 0.000 0.833 268 E HN 0.703 nan 8.360 nan 0.000 0.510 269 K N 0.425 120.788 120.400 -0.061 0.000 2.103 269 K HA -0.128 4.192 4.320 0.001 0.000 0.204 269 K C 1.002 177.403 176.600 -0.332 0.000 1.052 269 K CA 1.265 57.406 56.287 -0.244 0.000 0.945 269 K CB 0.118 32.371 32.500 -0.411 0.000 0.722 269 K HN 0.214 nan 8.250 nan 0.000 0.443 270 H N -0.202 118.920 119.070 0.088 0.000 2.755 270 H HA 0.160 4.717 4.556 0.001 0.000 0.273 270 H C -0.741 174.635 175.328 0.080 0.000 1.055 270 H CA -0.031 56.061 56.048 0.074 0.000 1.191 270 H CB 0.740 30.540 29.762 0.064 0.000 1.536 270 H HN 0.191 nan 8.280 nan 0.000 0.529 271 D N 1.666 122.175 120.400 0.182 0.000 2.803 271 D HA -0.155 4.485 4.640 0.001 0.000 0.233 271 D C -0.304 176.049 176.300 0.088 0.000 1.182 271 D CA 0.889 54.995 54.000 0.178 0.000 0.726 271 D CB -0.920 40.070 40.800 0.318 0.000 0.987 271 D HN 0.599 nan 8.370 nan 0.000 0.412 272 V N -3.113 116.814 119.914 0.021 0.000 2.876 272 V HA 0.589 4.709 4.120 0.001 0.000 0.312 272 V C -0.300 175.660 176.094 -0.224 0.000 1.085 272 V CA -1.305 60.912 62.300 -0.138 0.000 0.945 272 V CB 2.479 34.135 31.823 -0.277 0.000 1.017 272 V HN -0.195 nan 8.190 nan 0.000 0.428 273 V N 5.351 125.156 119.914 -0.181 0.000 2.383 273 V HA 0.286 4.407 4.120 0.001 0.000 0.275 273 V C -1.023 174.983 176.094 -0.146 0.000 1.036 273 V CA -0.078 62.175 62.300 -0.080 0.000 0.889 273 V CB 0.999 32.840 31.823 0.030 0.000 0.985 273 V HN 0.444 nan 8.190 nan 0.000 0.459 274 F N 6.610 126.657 119.950 0.162 0.000 2.411 274 F HA 0.371 4.899 4.527 0.001 0.000 0.355 274 F C -0.100 175.796 175.800 0.160 0.000 1.117 274 F CA -0.528 57.571 58.000 0.164 0.000 1.139 274 F CB 1.067 40.151 39.000 0.140 0.000 1.120 274 F HN 0.249 nan 8.300 nan 0.000 0.493 275 L N 5.312 126.731 121.223 0.327 0.000 2.346 275 L HA 0.646 4.986 4.340 0.001 0.000 0.276 275 L C -0.905 176.046 176.870 0.136 0.000 1.006 275 L CA -0.478 54.481 54.840 0.197 0.000 0.817 275 L CB 1.173 43.324 42.059 0.153 0.000 1.272 275 L HN 0.473 nan 8.230 nan 0.000 0.421 276 I N 4.199 124.832 120.570 0.106 0.000 2.474 276 I HA 0.373 4.544 4.170 0.001 0.000 0.294 276 I C -0.019 176.117 176.117 0.032 0.000 1.005 276 I CA -0.632 60.721 61.300 0.088 0.000 1.113 276 I CB 2.161 40.229 38.000 0.113 0.000 1.289 276 I HN 0.744 nan 8.210 nan 0.000 0.436 277 T N 1.861 116.440 114.554 0.041 0.000 2.907 277 T HA 0.275 4.626 4.350 0.001 0.000 0.284 277 T C 0.849 175.545 174.700 -0.005 0.000 1.004 277 T CA -0.812 61.291 62.100 0.005 0.000 1.063 277 T CB 1.741 70.670 68.868 0.101 0.000 0.992 277 T HN 0.213 nan 8.240 nan 0.000 0.483 278 K N 2.245 122.508 120.400 -0.229 0.000 2.097 278 K HA -0.236 4.085 4.320 0.001 0.000 0.214 278 K C 1.041 177.756 176.600 0.191 0.000 1.052 278 K CA 1.855 58.039 56.287 -0.171 0.000 0.932 278 K CB -0.485 31.676 32.500 -0.566 0.000 0.716 278 K HN 0.615 nan 8.250 nan 0.000 0.455 279 Y N -0.528 119.782 120.300 0.016 0.000 2.632 279 Y HA 0.150 4.701 4.550 0.002 0.000 0.301 279 Y C 1.431 177.414 175.900 0.138 0.000 1.172 279 Y CA 0.681 58.857 58.100 0.127 0.000 1.328 279 Y CB -0.296 38.324 38.460 0.266 0.000 1.016 279 Y HN 0.375 nan 8.280 nan 0.000 0.529 280 G N -1.313 107.658 108.800 0.285 0.000 2.140 280 G HA2 -0.267 3.694 3.960 0.001 0.000 0.211 280 G HA3 -0.267 3.694 3.960 0.001 0.000 0.211 280 G C -0.456 174.493 174.900 0.082 0.000 1.013 280 G CA -0.565 44.618 45.100 0.139 0.000 0.705 280 G HN 0.235 nan 8.290 nan 0.000 0.508 281 Y N -0.984 119.378 120.300 0.103 0.000 2.301 281 Y HA 0.699 5.250 4.550 0.001 0.000 0.325 281 Y C 0.715 176.687 175.900 0.120 0.000 1.203 281 Y CA -1.028 57.138 58.100 0.110 0.000 1.255 281 Y CB 1.239 39.800 38.460 0.167 0.000 1.232 281 Y HN 0.272 nan 8.280 nan 0.000 0.501 282 I N 2.625 123.376 120.570 0.302 0.000 2.493 282 I HA 0.379 4.549 4.170 0.001 0.000 0.298 282 I C -0.871 175.525 176.117 0.465 0.000 0.998 282 I CA -0.281 61.207 61.300 0.313 0.000 1.137 282 I CB 0.810 38.965 38.000 0.259 0.000 1.310 282 I HN 0.632 nan 8.210 nan 0.000 0.445 283 H N 6.319 125.462 119.070 0.123 0.000 2.621 283 H HA 0.573 5.130 4.556 0.001 0.000 0.360 283 H C -1.329 173.981 175.328 -0.029 0.000 1.163 283 H CA -1.162 54.867 56.048 -0.031 0.000 1.194 283 H CB 2.019 31.730 29.762 -0.086 0.000 1.649 283 H HN 0.309 nan 8.280 nan 0.000 0.532 284 L N 2.566 123.734 121.223 -0.092 0.000 2.322 284 L HA 0.301 4.642 4.340 0.001 0.000 0.281 284 L C -1.169 175.443 176.870 -0.430 0.000 1.014 284 L CA -0.373 54.358 54.840 -0.181 0.000 0.815 284 L CB 0.797 42.778 42.059 -0.130 0.000 1.247 284 L HN 0.520 nan 8.230 nan 0.000 0.421 285 Y N 0.225 120.477 120.300 -0.080 0.000 2.446 285 Y HA 0.329 4.880 4.550 0.001 0.000 0.345 285 Y C -0.024 175.818 175.900 -0.096 0.000 0.984 285 Y CA -1.322 56.736 58.100 -0.071 0.000 1.058 285 Y CB 1.470 39.889 38.460 -0.069 0.000 1.220 285 Y HN 0.533 nan 8.280 nan 0.000 0.455 286 D N 2.097 122.542 120.400 0.075 0.000 2.472 286 D HA -0.062 4.579 4.640 0.001 0.000 0.248 286 D C 0.802 177.111 176.300 0.016 0.000 1.174 286 D CA 0.216 54.237 54.000 0.035 0.000 0.883 286 D CB 0.964 41.784 40.800 0.033 0.000 1.149 286 D HN 0.569 nan 8.370 nan 0.000 0.488 287 L N 4.228 125.435 121.223 -0.028 0.000 2.083 287 L HA -0.092 4.249 4.340 0.001 0.000 0.209 287 L C 1.906 178.663 176.870 -0.188 0.000 1.083 287 L CA 1.895 56.666 54.840 -0.116 0.000 0.752 287 L CB -0.603 41.378 42.059 -0.130 0.000 0.899 287 L HN 0.701 nan 8.230 nan 0.000 0.433 288 E N -1.035 119.056 120.200 -0.181 0.000 2.047 288 E HA -0.220 4.131 4.350 0.001 0.000 0.191 288 E C 1.669 178.259 176.600 -0.018 0.000 0.987 288 E CA 1.850 58.152 56.400 -0.164 0.000 0.799 288 E CB -0.106 29.582 29.700 -0.020 0.000 0.752 288 E HN 0.830 nan 8.360 nan 0.000 0.449 289 T N -4.537 110.003 114.554 -0.024 0.000 2.971 289 T HA 0.268 4.618 4.350 0.001 0.000 0.252 289 T C 1.254 175.936 174.700 -0.029 0.000 1.022 289 T CA 0.357 62.433 62.100 -0.039 0.000 0.980 289 T CB 1.115 69.969 68.868 -0.025 0.000 1.044 289 T HN 0.184 nan 8.240 nan 0.000 0.501 290 G N 2.649 111.445 108.800 -0.007 0.000 2.184 290 G HA2 -0.229 3.731 3.960 0.001 0.000 0.264 290 G HA3 -0.229 3.731 3.960 0.001 0.000 0.264 290 G C 0.066 175.041 174.900 0.124 0.000 0.975 290 G CA 0.182 45.287 45.100 0.007 0.000 0.642 290 G HN 0.529 nan 8.290 nan 0.000 0.536 291 T N 1.047 115.648 114.554 0.079 0.000 2.905 291 T HA 0.225 4.575 4.350 0.001 0.000 0.299 291 T C 0.761 175.519 174.700 0.097 0.000 1.024 291 T CA 0.312 62.455 62.100 0.073 0.000 1.151 291 T CB 0.475 69.356 68.868 0.022 0.000 0.987 291 T HN 0.191 nan 8.240 nan 0.000 0.535 292 C N 5.645 124.967 119.300 0.036 0.000 2.629 292 C HA 0.159 4.619 4.460 0.001 0.000 0.410 292 C C 1.587 176.476 174.990 -0.168 0.000 1.339 292 C CA -0.408 58.467 59.018 -0.238 0.000 1.810 292 C CB -1.217 26.363 27.740 -0.266 0.000 2.549 292 C HN 0.810 nan 8.230 nan 0.000 0.589 293 I N 3.519 123.979 120.570 -0.182 0.000 3.339 293 I HA 0.204 4.375 4.170 0.001 0.000 0.285 293 I C -0.223 175.962 176.117 0.113 0.000 1.201 293 I CA 0.328 61.625 61.300 -0.005 0.000 1.434 293 I CB 0.013 38.010 38.000 -0.004 0.000 1.152 293 I HN 0.651 nan 8.210 nan 0.000 0.443 294 Y N 0.931 121.114 120.300 -0.194 0.000 2.521 294 Y HA 0.569 5.120 4.550 0.001 0.000 0.326 294 Y C -1.585 174.175 175.900 -0.233 0.000 1.176 294 Y CA -1.422 56.584 58.100 -0.157 0.000 1.079 294 Y CB 1.318 39.672 38.460 -0.176 0.000 1.341 294 Y HN -0.181 nan 8.280 nan 0.000 0.456 295 M N 4.574 123.678 119.600 -0.827 0.000 2.446 295 M HA 0.481 4.962 4.480 0.001 0.000 0.294 295 M C -1.580 174.262 176.300 -0.763 0.000 1.158 295 M CA -0.768 54.123 55.300 -0.683 0.000 0.899 295 M CB 2.562 34.797 32.600 -0.608 0.000 1.687 295 M HN 0.663 nan 8.290 nan 0.000 0.455 296 N N 0.539 119.051 118.700 -0.315 0.000 2.555 296 N HA 0.272 5.013 4.740 0.001 0.000 0.265 296 N C -1.785 173.623 175.510 -0.170 0.000 1.135 296 N CA -0.734 52.181 53.050 -0.224 0.000 0.925 296 N CB 2.367 40.711 38.487 -0.239 0.000 1.662 296 N HN 0.669 nan 8.380 nan 0.000 0.489 297 R N 2.988 123.226 120.500 -0.437 0.000 2.345 297 R HA 0.233 4.574 4.340 0.001 0.000 0.331 297 R C 1.000 177.057 176.300 -0.405 0.000 1.067 297 R CA 0.133 55.802 56.100 -0.719 0.000 0.962 297 R CB -0.230 29.514 30.300 -0.926 0.000 0.987 297 R HN 0.692 nan 8.270 nan 0.000 0.451 298 I N -0.381 119.989 120.570 -0.334 0.000 3.968 298 I HA 0.249 4.420 4.170 0.001 0.000 0.328 298 I C 0.273 176.210 176.117 -0.301 0.000 1.290 298 I CA -0.232 60.787 61.300 -0.468 0.000 1.163 298 I CB 0.700 38.381 38.000 -0.532 0.000 1.024 298 I HN 0.247 nan 8.210 nan 0.000 0.413 299 S N 0.308 115.910 115.700 -0.163 0.000 2.536 299 S HA 0.639 5.109 4.470 0.001 0.000 0.271 299 S C 0.528 175.092 174.600 -0.060 0.000 1.134 299 S CA -0.159 58.009 58.200 -0.054 0.000 0.897 299 S CB 1.701 64.917 63.200 0.028 0.000 1.094 299 S HN 0.288 nan 8.310 nan 0.000 0.473 300 G N 1.989 110.769 108.800 -0.034 0.000 2.777 300 G HA2 0.208 4.169 3.960 0.001 0.000 0.211 300 G HA3 0.208 4.169 3.960 0.001 0.000 0.211 300 G C 0.055 174.945 174.900 -0.017 0.000 1.149 300 G CA 0.083 45.160 45.100 -0.038 0.000 0.785 300 G HN 0.632 nan 8.290 nan 0.000 0.536 301 E N 0.932 121.145 120.200 0.022 0.000 2.207 301 E HA 0.244 4.594 4.350 0.001 0.000 0.270 301 E C -0.363 176.292 176.600 0.092 0.000 0.927 301 E CA -0.497 55.936 56.400 0.054 0.000 0.799 301 E CB 1.129 30.878 29.700 0.082 0.000 1.172 301 E HN 0.101 nan 8.360 nan 0.000 0.404 302 T N 2.833 117.457 114.554 0.117 0.000 2.800 302 T HA -0.020 4.330 4.350 0.001 0.000 0.283 302 T C 0.252 175.082 174.700 0.216 0.000 0.999 302 T CA -0.049 62.149 62.100 0.163 0.000 1.176 302 T CB 0.278 69.253 68.868 0.178 0.000 0.973 302 T HN 0.016 nan 8.240 nan 0.000 0.519 303 I N 7.219 127.877 120.570 0.147 0.000 2.573 303 I HA -0.083 4.088 4.170 0.001 0.000 0.295 303 I C 0.743 176.931 176.117 0.120 0.000 1.141 303 I CA 0.355 61.701 61.300 0.077 0.000 1.364 303 I CB -1.130 36.898 38.000 0.046 0.000 1.447 303 I HN 0.604 nan 8.210 nan 0.000 0.571 304 F N 5.953 125.994 119.950 0.151 0.000 2.749 304 F HA 0.509 5.036 4.527 0.001 0.000 0.300 304 F C 0.300 176.280 175.800 0.299 0.000 1.103 304 F CA -0.315 57.820 58.000 0.225 0.000 1.342 304 F CB 0.220 39.370 39.000 0.250 0.000 1.098 304 F HN 0.218 nan 8.300 nan 0.000 0.586 305 V N 2.164 121.922 119.914 -0.259 0.000 2.808 305 V HA 0.405 4.526 4.120 0.001 0.000 0.308 305 V C -1.374 174.665 176.094 -0.093 0.000 1.099 305 V CA -0.834 61.421 62.300 -0.075 0.000 0.920 305 V CB 2.353 34.088 31.823 -0.146 0.000 1.014 305 V HN 0.395 nan 8.190 nan 0.000 0.425 306 T N 4.131 118.703 114.554 0.029 0.000 2.906 306 T HA 0.850 5.200 4.350 0.001 0.000 0.295 306 T C -1.276 173.454 174.700 0.051 0.000 1.075 306 T CA -0.911 61.203 62.100 0.023 0.000 1.005 306 T CB 2.443 71.347 68.868 0.061 0.000 1.136 306 T HN 0.478 nan 8.240 nan 0.000 0.498 307 A N 1.983 124.821 122.820 0.030 0.000 2.593 307 A HA 0.784 5.104 4.320 0.001 0.000 0.290 307 A C -3.051 174.566 177.584 0.055 0.000 1.126 307 A CA -1.756 50.314 52.037 0.055 0.000 0.695 307 A CB 0.942 19.965 19.000 0.037 0.000 1.290 307 A HN 0.501 nan 8.150 nan 0.000 0.414 308 P HA 0.078 nan 4.420 nan 0.000 0.267 308 P C -0.834 176.527 177.300 0.102 0.000 1.200 308 P CA 0.591 63.743 63.100 0.087 0.000 0.772 308 P CB 0.102 31.857 31.700 0.092 0.000 0.855 309 H N 3.114 122.157 119.070 -0.046 0.000 2.673 309 H HA 0.130 4.687 4.556 0.001 0.000 0.293 309 H C 0.676 175.978 175.328 -0.043 0.000 1.065 309 H CA -0.519 55.488 56.048 -0.068 0.000 1.236 309 H CB 0.753 30.460 29.762 -0.092 0.000 1.389 309 H HN 0.355 nan 8.280 nan 0.000 0.481 310 E N 3.460 123.610 120.200 -0.085 0.000 2.046 310 E HA -0.102 4.249 4.350 0.001 0.000 0.190 310 E C 2.104 178.605 176.600 -0.166 0.000 0.982 310 E CA 1.013 57.359 56.400 -0.091 0.000 0.800 310 E CB -0.166 29.498 29.700 -0.060 0.000 0.756 310 E HN 0.766 nan 8.360 nan 0.000 0.449 311 A N 1.451 124.103 122.820 -0.280 0.000 2.024 311 A HA -0.157 4.164 4.320 0.001 0.000 0.220 311 A C 1.909 179.371 177.584 -0.203 0.000 1.164 311 A CA 2.146 54.042 52.037 -0.236 0.000 0.643 311 A CB -0.626 18.220 19.000 -0.257 0.000 0.806 311 A HN 0.483 nan 8.150 nan 0.000 0.451 312 T N -4.704 109.690 114.554 -0.266 0.000 3.040 312 T HA 0.478 4.829 4.350 0.001 0.000 0.266 312 T C 0.519 175.240 174.700 0.035 0.000 1.005 312 T CA 0.348 62.386 62.100 -0.104 0.000 0.906 312 T CB 0.426 69.221 68.868 -0.121 0.000 1.082 312 T HN 0.666 nan 8.240 nan 0.000 0.531 313 A N 1.357 124.177 122.820 -0.000 0.000 2.511 313 A HA 0.015 4.336 4.320 0.001 0.000 0.297 313 A C 0.757 178.448 177.584 0.180 0.000 1.476 313 A CA 0.766 52.862 52.037 0.097 0.000 0.757 313 A CB -1.768 17.303 19.000 0.118 0.000 1.072 313 A HN 0.738 nan 8.150 nan 0.000 0.413 314 G N -1.307 107.508 108.800 0.025 0.000 3.211 314 G HA2 0.695 4.656 3.960 0.001 0.000 0.167 314 G HA3 0.695 4.656 3.960 0.001 0.000 0.167 314 G C -0.457 174.252 174.900 -0.317 0.000 1.212 314 G CA 0.072 45.009 45.100 -0.270 0.000 0.928 314 G HN 1.132 nan 8.290 nan 0.000 0.607 315 I N 0.092 120.396 120.570 -0.443 0.000 2.545 315 I HA 0.714 4.885 4.170 0.001 0.000 0.292 315 I C -1.177 174.849 176.117 -0.151 0.000 1.040 315 I CA -2.228 58.909 61.300 -0.271 0.000 1.068 315 I CB 1.369 39.138 38.000 -0.384 0.000 1.251 315 I HN 0.450 nan 8.210 nan 0.000 0.424 316 I N 6.128 126.630 120.570 -0.114 0.000 2.689 316 I HA 0.901 5.071 4.170 0.001 0.000 0.299 316 I C -0.442 175.608 176.117 -0.111 0.000 1.059 316 I CA -0.174 61.016 61.300 -0.183 0.000 1.055 316 I CB 2.028 39.807 38.000 -0.369 0.000 1.243 316 I HN 0.715 nan 8.210 nan 0.000 0.425 317 G N 5.881 114.618 108.800 -0.106 0.000 2.649 317 G HA2 0.590 4.551 3.960 0.001 0.000 0.290 317 G HA3 0.590 4.551 3.960 0.001 0.000 0.290 317 G C -2.009 172.803 174.900 -0.148 0.000 1.426 317 G CA -0.717 44.314 45.100 -0.115 0.000 0.794 317 G HN 0.582 nan 8.290 nan 0.000 0.483 318 V N 1.521 121.270 119.914 -0.276 0.000 2.540 318 V HA 0.334 4.455 4.120 0.001 0.000 0.302 318 V C -0.891 174.977 176.094 -0.376 0.000 1.035 318 V CA -1.057 61.053 62.300 -0.316 0.000 0.873 318 V CB 2.270 33.856 31.823 -0.395 0.000 0.992 318 V HN 0.663 nan 8.190 nan 0.000 0.428 319 N N 4.843 123.504 118.700 -0.066 0.000 2.485 319 N HA 0.329 5.069 4.740 0.001 0.000 0.280 319 N C 0.417 176.147 175.510 0.366 0.000 1.205 319 N CA -0.815 52.315 53.050 0.132 0.000 0.959 319 N CB 1.057 39.613 38.487 0.115 0.000 1.206 319 N HN 0.349 nan 8.380 nan 0.000 0.545 320 R N -0.289 120.461 120.500 0.417 0.000 2.193 320 R HA -0.005 4.336 4.340 0.001 0.000 0.229 320 R C 0.765 177.185 176.300 0.200 0.000 1.110 320 R CA 1.096 57.390 56.100 0.324 0.000 0.988 320 R CB -0.112 30.289 30.300 0.168 0.000 0.871 320 R HN 0.588 nan 8.270 nan 0.000 0.458 321 K N -0.655 119.841 120.400 0.160 0.000 2.458 321 K HA 0.066 4.387 4.320 0.001 0.000 0.194 321 K C 0.690 177.354 176.600 0.108 0.000 1.024 321 K CA 0.470 56.821 56.287 0.107 0.000 1.108 321 K CB 0.796 33.342 32.500 0.076 0.000 0.846 321 K HN 0.349 nan 8.250 nan 0.000 0.518 322 G N 1.232 110.119 108.800 0.146 0.000 2.176 322 G HA2 -0.291 3.670 3.960 0.001 0.000 0.253 322 G HA3 -0.291 3.670 3.960 0.001 0.000 0.253 322 G C -0.298 174.646 174.900 0.073 0.000 0.979 322 G CA -0.224 44.946 45.100 0.116 0.000 0.641 322 G HN 0.369 nan 8.290 nan 0.000 0.530 323 Q N -0.045 119.794 119.800 0.066 0.000 2.286 323 Q HA 0.563 4.903 4.340 0.001 0.000 0.257 323 Q C 0.141 176.149 176.000 0.014 0.000 0.941 323 Q CA -0.134 55.692 55.803 0.038 0.000 0.912 323 Q CB 1.690 30.458 28.738 0.050 0.000 1.192 323 Q HN 0.399 nan 8.270 nan 0.000 0.410 324 V N 5.606 125.519 119.914 -0.003 0.000 2.333 324 V HA 0.291 4.411 4.120 0.001 0.000 0.274 324 V C -0.759 175.321 176.094 -0.023 0.000 1.028 324 V CA -0.205 62.084 62.300 -0.017 0.000 0.851 324 V CB 0.430 32.246 31.823 -0.012 0.000 1.000 324 V HN 0.423 nan 8.190 nan 0.000 0.456 325 L N 5.564 126.760 121.223 -0.045 0.000 2.370 325 L HA 0.724 5.064 4.340 0.001 0.000 0.266 325 L C -0.211 176.588 176.870 -0.119 0.000 1.002 325 L CA -0.397 54.362 54.840 -0.135 0.000 0.818 325 L CB 2.146 44.220 42.059 0.026 0.000 1.325 325 L HN 0.576 nan 8.230 nan 0.000 0.418 326 S N 0.803 116.354 115.700 -0.247 0.000 2.627 326 S HA 0.886 5.356 4.470 0.001 0.000 0.283 326 S C -1.059 173.503 174.600 -0.064 0.000 1.127 326 S CA -0.820 57.297 58.200 -0.137 0.000 0.863 326 S CB 2.291 65.398 63.200 -0.154 0.000 1.121 326 S HN 0.514 nan 8.310 nan 0.000 0.479 327 V N 0.715 120.606 119.914 -0.039 0.000 2.841 327 V HA 0.670 4.790 4.120 0.001 0.000 0.310 327 V C -0.855 175.154 176.094 -0.142 0.000 1.090 327 V CA -0.738 61.561 62.300 -0.002 0.000 0.930 327 V CB 2.243 34.126 31.823 0.100 0.000 1.014 327 V HN 1.208 nan 8.190 nan 0.000 0.425 328 C N 2.925 122.223 119.300 -0.003 0.000 3.291 328 C HA 0.585 5.046 4.460 0.001 0.000 0.316 328 C C -0.496 174.573 174.990 0.131 0.000 1.391 328 C CA -1.155 57.898 59.018 0.059 0.000 1.394 328 C CB 1.053 28.826 27.740 0.054 0.000 1.744 328 C HN 0.624 nan 8.230 nan 0.000 0.461 329 V N 2.273 122.260 119.914 0.122 0.000 2.617 329 V HA 0.071 4.192 4.120 0.001 0.000 0.304 329 V C 0.236 176.243 176.094 -0.145 0.000 1.040 329 V CA 1.152 63.370 62.300 -0.135 0.000 1.149 329 V CB 0.627 32.114 31.823 -0.559 0.000 0.914 329 V HN 0.724 nan 8.190 nan 0.000 0.487 330 E N 6.485 126.600 120.200 -0.142 0.000 1.963 330 E HA 0.078 4.428 4.350 0.001 0.000 0.274 330 E C 0.561 177.100 176.600 -0.103 0.000 1.061 330 E CA 0.008 56.343 56.400 -0.108 0.000 0.847 330 E CB 0.640 30.271 29.700 -0.115 0.000 1.083 330 E HN 0.477 nan 8.360 nan 0.000 0.402 331 E N 3.008 123.164 120.200 -0.074 0.000 2.204 331 E HA -0.160 4.191 4.350 0.001 0.000 0.194 331 E C 0.638 177.230 176.600 -0.012 0.000 0.989 331 E CA 0.837 57.213 56.400 -0.039 0.000 0.824 331 E CB 0.263 29.980 29.700 0.028 0.000 0.756 331 E HN 0.616 nan 8.360 nan 0.000 0.477 332 E N 0.373 120.565 120.200 -0.013 0.000 2.435 332 E HA -0.024 4.327 4.350 0.001 0.000 0.195 332 E C 1.086 177.683 176.600 -0.004 0.000 1.029 332 E CA 0.236 56.633 56.400 -0.004 0.000 0.865 332 E CB 0.230 29.928 29.700 -0.003 0.000 0.833 332 E HN 0.145 nan 8.360 nan 0.000 0.510 333 N N 0.120 118.808 118.700 -0.020 0.000 2.227 333 N HA 0.073 4.814 4.740 0.001 0.000 0.196 333 N C 1.479 177.003 175.510 0.023 0.000 1.142 333 N CA 0.059 53.107 53.050 -0.003 0.000 0.887 333 N CB 0.450 38.916 38.487 -0.035 0.000 1.022 333 N HN 0.132 nan 8.380 nan 0.000 0.500 334 I N 0.634 121.197 120.570 -0.012 0.000 2.252 334 I HA -0.182 3.989 4.170 0.001 0.000 0.245 334 I C 1.271 177.436 176.117 0.081 0.000 1.102 334 I CA 1.039 62.340 61.300 0.001 0.000 1.385 334 I CB 0.180 38.140 38.000 -0.066 0.000 1.064 334 I HN -0.138 nan 8.210 nan 0.000 0.414 335 I N 1.762 122.363 120.570 0.052 0.000 2.090 335 I HA -0.141 4.030 4.170 0.001 0.000 0.236 335 I C -0.594 175.553 176.117 0.050 0.000 1.064 335 I CA 1.493 62.821 61.300 0.048 0.000 1.324 335 I CB -2.478 35.542 38.000 0.033 0.000 1.044 335 I HN 0.183 nan 8.210 nan 0.000 0.399 336 P HA -0.251 nan 4.420 nan 0.000 0.216 336 P C 1.837 179.164 177.300 0.045 0.000 1.150 336 P CA 1.760 64.881 63.100 0.035 0.000 0.837 336 P CB -0.251 31.470 31.700 0.035 0.000 0.786 337 Y N 0.911 121.195 120.300 -0.027 0.000 2.128 337 Y HA -0.207 4.343 4.550 0.001 0.000 0.284 337 Y C 2.381 178.268 175.900 -0.022 0.000 1.154 337 Y CA 1.637 59.721 58.100 -0.027 0.000 1.149 337 Y CB -1.048 37.386 38.460 -0.043 0.000 0.976 337 Y HN -0.224 nan 8.280 nan 0.000 0.505 338 I N -0.278 120.332 120.570 0.066 0.000 2.315 338 I HA -0.305 3.866 4.170 0.001 0.000 0.248 338 I C 2.047 178.115 176.117 -0.081 0.000 1.117 338 I CA 1.882 63.173 61.300 -0.015 0.000 1.404 338 I CB -0.438 37.594 38.000 0.052 0.000 1.071 338 I HN 0.405 nan 8.210 nan 0.000 0.419 339 T N 0.928 115.449 114.554 -0.055 0.000 2.643 339 T HA -0.133 4.218 4.350 0.001 0.000 0.264 339 T C 1.399 176.045 174.700 -0.091 0.000 1.045 339 T CA 1.344 63.411 62.100 -0.055 0.000 1.155 339 T CB 0.068 68.919 68.868 -0.029 0.000 0.863 339 T HN 0.160 nan 8.240 nan 0.000 0.420 340 N N 0.913 119.543 118.700 -0.117 0.000 2.428 340 N HA 0.106 4.846 4.740 0.001 0.000 0.181 340 N C 1.975 177.377 175.510 -0.180 0.000 1.028 340 N CA 0.484 53.463 53.050 -0.118 0.000 0.877 340 N CB 0.129 38.566 38.487 -0.083 0.000 1.064 340 N HN 0.178 nan 8.380 nan 0.000 0.434 341 V N 1.412 121.136 119.914 -0.316 0.000 2.346 341 V HA -0.091 4.030 4.120 0.001 0.000 0.244 341 V C 1.683 177.549 176.094 -0.381 0.000 1.037 341 V CA 1.071 63.123 62.300 -0.413 0.000 1.029 341 V CB 0.084 31.461 31.823 -0.743 0.000 0.663 341 V HN -0.030 nan 8.190 nan 0.000 0.454 342 L N 0.149 121.117 121.223 -0.425 0.000 2.554 342 L HA 0.012 4.352 4.340 0.001 0.000 0.226 342 L C 0.330 177.108 176.870 -0.154 0.000 1.137 342 L CA 0.240 54.931 54.840 -0.247 0.000 0.863 342 L CB -0.255 41.693 42.059 -0.185 0.000 0.985 342 L HN 0.368 nan 8.230 nan 0.000 0.451 343 Q N 0.681 120.392 119.800 -0.148 0.000 2.416 343 Q HA -0.254 4.087 4.340 0.001 0.000 0.319 343 Q C 0.007 175.964 176.000 -0.073 0.000 1.318 343 Q CA 0.421 56.166 55.803 -0.098 0.000 0.915 343 Q CB -1.570 27.118 28.738 -0.084 0.000 1.184 343 Q HN 0.315 nan 8.270 nan 0.000 0.444 344 N N 0.141 118.800 118.700 -0.068 0.000 2.904 344 N HA 0.188 4.928 4.740 0.001 0.000 0.257 344 N C -2.018 173.473 175.510 -0.031 0.000 1.363 344 N CA -2.163 50.861 53.050 -0.045 0.000 0.856 344 N CB 1.003 39.465 38.487 -0.041 0.000 1.166 344 N HN -0.028 nan 8.380 nan 0.000 0.499 345 P HA -0.007 nan 4.420 nan 0.000 0.221 345 P C 0.411 177.706 177.300 -0.008 0.000 1.150 345 P CA 0.844 63.933 63.100 -0.018 0.000 0.800 345 P CB 0.725 32.413 31.700 -0.019 0.000 0.787 346 D N -0.140 120.255 120.400 -0.009 0.000 2.117 346 D HA -0.114 4.527 4.640 0.001 0.000 0.198 346 D C 1.965 178.269 176.300 0.006 0.000 0.982 346 D CA 0.739 54.738 54.000 -0.002 0.000 0.828 346 D CB -0.883 39.914 40.800 -0.006 0.000 0.967 346 D HN 0.050 nan 8.370 nan 0.000 0.464 347 L N 0.979 122.205 121.223 0.005 0.000 2.046 347 L HA -0.049 4.292 4.340 0.001 0.000 0.208 347 L C 2.096 178.981 176.870 0.024 0.000 1.077 347 L CA 1.659 56.509 54.840 0.016 0.000 0.747 347 L CB -0.915 41.151 42.059 0.012 0.000 0.896 347 L HN -0.022 nan 8.230 nan 0.000 0.432 348 A N -0.827 122.003 122.820 0.017 0.000 1.902 348 A HA -0.198 4.123 4.320 0.001 0.000 0.217 348 A C 2.241 179.840 177.584 0.026 0.000 1.181 348 A CA 1.927 53.978 52.037 0.023 0.000 0.623 348 A CB -0.967 18.040 19.000 0.013 0.000 0.818 348 A HN 0.465 nan 8.150 nan 0.000 0.443 349 L N -0.409 120.826 121.223 0.020 0.000 2.027 349 L HA -0.088 4.252 4.340 0.001 0.000 0.206 349 L C 2.407 179.294 176.870 0.030 0.000 1.074 349 L CA 2.428 57.281 54.840 0.021 0.000 0.745 349 L CB -0.667 41.400 42.059 0.014 0.000 0.898 349 L HN 0.386 nan 8.230 nan 0.000 0.433 350 R N -0.168 120.352 120.500 0.033 0.000 2.094 350 R HA -0.194 4.146 4.340 0.001 0.000 0.239 350 R C 2.138 178.475 176.300 0.062 0.000 1.137 350 R CA 2.519 58.648 56.100 0.047 0.000 0.943 350 R CB -0.695 29.635 30.300 0.051 0.000 0.850 350 R HN 0.463 nan 8.270 nan 0.000 0.433 351 M N -0.505 119.133 119.600 0.063 0.000 2.159 351 M HA -0.066 4.415 4.480 0.001 0.000 0.263 351 M C 2.285 178.627 176.300 0.069 0.000 1.063 351 M CA 1.795 57.141 55.300 0.077 0.000 1.110 351 M CB -0.378 32.264 32.600 0.072 0.000 1.374 351 M HN 0.331 nan 8.290 nan 0.000 0.411 352 A N 0.599 123.451 122.820 0.053 0.000 1.902 352 A HA -0.130 4.191 4.320 0.001 0.000 0.217 352 A C 2.064 179.673 177.584 0.042 0.000 1.181 352 A CA 1.514 53.578 52.037 0.046 0.000 0.623 352 A CB -0.821 18.200 19.000 0.034 0.000 0.818 352 A HN 0.462 nan 8.150 nan 0.000 0.443 353 V N -1.019 118.918 119.914 0.038 0.000 2.283 353 V HA -0.254 3.867 4.120 0.001 0.000 0.243 353 V C 2.676 178.789 176.094 0.032 0.000 1.039 353 V CA 1.750 64.068 62.300 0.031 0.000 1.016 353 V CB -0.271 31.568 31.823 0.026 0.000 0.650 353 V HN 0.349 nan 8.190 nan 0.000 0.449 354 R N 1.097 121.625 120.500 0.046 0.000 2.117 354 R HA -0.199 4.142 4.340 0.001 0.000 0.243 354 R C 1.033 177.355 176.300 0.036 0.000 1.143 354 R CA 2.303 58.430 56.100 0.045 0.000 0.968 354 R CB 0.000 30.354 30.300 0.090 0.000 0.863 354 R HN 0.517 nan 8.270 nan 0.000 0.444 355 N N -1.203 117.530 118.700 0.054 0.000 2.145 355 N HA 0.157 4.898 4.740 0.001 0.000 0.219 355 N C -1.037 174.506 175.510 0.055 0.000 1.266 355 N CA -0.163 52.920 53.050 0.055 0.000 0.902 355 N CB 0.826 39.376 38.487 0.104 0.000 1.078 355 N HN 0.131 nan 8.380 nan 0.000 0.513 356 N N 0.000 118.729 118.700 0.049 0.000 1.763 356 N HA 0.000 4.741 4.740 0.001 0.000 0.220 356 N CA 0.000 53.077 53.050 0.045 0.000 0.885 356 N CB 0.000 38.510 38.487 0.038 0.000 1.341 356 N HN 0.000 nan 8.380 nan 0.000 0.667