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 2bjg_1_B DATA FIRST_RESID 2 DATA SEQUENCE CTGLALETKD GLHLFGRNMD IEYSFNQSII FIPRNFKCVN KSNKKELTTK DATA SEQUENCE YAVLGMGTIF DDYPTFADGM NEKGLGCAGL NFPVYVSYSK EDIEGKTNIP DATA SEQUENCE VYNFLLWVLA NFSSVEEVKE ALKNANIVDI PISENIPNTT LHWMISDITG DATA SEQUENCE KSIVVEQTKE KLNVFDNNIG VLTNSPTFDW HVANLNQYVG LRYNQVPEFK DATA SEQUENCE LGDQSLTALG QGTGLVGLPG DFTPASRFIR VAFLRDAMIK NDKDSIDLIE DATA SEQUENCE FFHILNNVAM VRGSTRTVEE KSDLTQYTSC MCLEKGIYYY NTYENNQINA DATA SEQUENCE IDMNKENLDG NEIKTYKYNK TLSINHVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 175.043 174.990 0.088 0.000 1.270 2 C CA 0.000 59.061 59.018 0.072 0.000 1.963 2 C CB 0.000 27.780 27.740 0.066 0.000 2.134 3 T N 1.582 116.154 114.554 0.029 0.000 2.881 3 T HA 0.682 5.033 4.350 0.001 0.000 0.291 3 T C 0.111 174.782 174.700 -0.047 0.000 0.990 3 T CA -0.241 61.860 62.100 0.003 0.000 0.976 3 T CB 1.778 70.628 68.868 -0.030 0.000 0.970 3 T HN 1.130 nan 8.240 nan 0.000 0.438 4 G N 1.701 110.483 108.800 -0.029 0.000 2.389 4 G HA2 0.720 4.680 3.960 0.001 0.000 0.328 4 G HA3 0.720 4.680 3.960 0.001 0.000 0.328 4 G C -1.462 173.395 174.900 -0.070 0.000 1.133 4 G CA -0.517 44.554 45.100 -0.049 0.000 0.891 4 G HN 0.649 nan 8.290 nan 0.000 0.485 5 L N 1.022 122.205 121.223 -0.067 0.000 2.526 5 L HA 0.799 5.139 4.340 0.001 0.000 0.263 5 L C -0.471 176.530 176.870 0.218 0.000 0.943 5 L CA -0.564 54.233 54.840 -0.071 0.000 0.859 5 L CB 1.960 43.749 42.059 -0.450 0.000 1.313 5 L HN 0.871 nan 8.230 nan 0.000 0.406 6 A N 4.323 127.293 122.820 0.250 0.000 2.342 6 A HA 0.916 5.236 4.320 0.001 0.000 0.323 6 A C -1.764 175.964 177.584 0.241 0.000 1.125 6 A CA -0.461 51.793 52.037 0.362 0.000 0.785 6 A CB 1.476 20.664 19.000 0.313 0.000 1.221 6 A HN 0.730 nan 8.150 nan 0.000 0.463 7 L N 0.553 121.946 121.223 0.284 0.000 2.466 7 L HA 0.509 4.849 4.340 0.001 0.000 0.258 7 L C -0.560 176.388 176.870 0.130 0.000 0.973 7 L CA -0.087 54.867 54.840 0.190 0.000 0.826 7 L CB 2.275 44.475 42.059 0.236 0.000 1.372 7 L HN 0.838 nan 8.230 nan 0.000 0.409 8 E N 1.289 121.511 120.200 0.036 0.000 2.151 8 E HA 0.475 4.826 4.350 0.001 0.000 0.275 8 E C -0.682 175.866 176.600 -0.087 0.000 0.936 8 E CA -0.485 55.840 56.400 -0.124 0.000 0.777 8 E CB 1.233 30.825 29.700 -0.181 0.000 1.108 8 E HN 0.729 nan 8.360 nan 0.000 0.401 9 T N 1.065 115.554 114.554 -0.110 0.000 2.726 9 T HA 0.084 4.435 4.350 0.001 0.000 0.294 9 T C 1.225 175.889 174.700 -0.060 0.000 1.013 9 T CA -0.193 61.872 62.100 -0.057 0.000 0.996 9 T CB 0.987 69.828 68.868 -0.046 0.000 1.016 9 T HN 0.630 nan 8.240 nan 0.000 0.529 10 K N 0.059 120.438 120.400 -0.035 0.000 2.209 10 K HA -0.098 4.222 4.320 0.001 0.000 0.204 10 K C 0.653 177.235 176.600 -0.030 0.000 1.048 10 K CA 1.402 57.672 56.287 -0.028 0.000 0.940 10 K CB -0.168 32.321 32.500 -0.018 0.000 0.729 10 K HN 0.462 nan 8.250 nan 0.000 0.451 11 D N 0.505 120.885 120.400 -0.034 0.000 2.328 11 D HA 0.089 4.730 4.640 0.001 0.000 0.221 11 D C 0.717 176.992 176.300 -0.040 0.000 1.072 11 D CA 0.775 54.758 54.000 -0.028 0.000 0.850 11 D CB 0.676 41.465 40.800 -0.018 0.000 0.922 11 D HN 0.524 nan 8.370 nan 0.000 0.516 12 G N 0.909 109.664 108.800 -0.076 0.000 2.147 12 G HA2 -0.280 3.681 3.960 0.001 0.000 0.244 12 G HA3 -0.280 3.681 3.960 0.001 0.000 0.244 12 G C 0.163 174.950 174.900 -0.189 0.000 1.005 12 G CA -0.069 44.960 45.100 -0.118 0.000 0.713 12 G HN 0.327 nan 8.290 nan 0.000 0.515 13 L N -0.312 120.808 121.223 -0.172 0.000 2.360 13 L HA 0.658 4.999 4.340 0.001 0.000 0.271 13 L C 0.451 177.167 176.870 -0.257 0.000 1.057 13 L CA -1.199 53.567 54.840 -0.123 0.000 0.803 13 L CB 1.054 43.102 42.059 -0.018 0.000 1.207 13 L HN 0.181 nan 8.230 nan 0.000 0.445 14 H N 2.121 121.213 119.070 0.037 0.000 2.504 14 H HA 0.503 5.060 4.556 0.001 0.000 0.322 14 H C -0.751 174.614 175.328 0.063 0.000 1.055 14 H CA -0.389 55.690 56.048 0.052 0.000 1.231 14 H CB 1.025 30.811 29.762 0.041 0.000 1.417 14 H HN 0.295 nan 8.280 nan 0.000 0.472 15 L N 3.746 125.060 121.223 0.152 0.000 2.309 15 L HA 0.433 4.774 4.340 0.001 0.000 0.282 15 L C -0.855 176.147 176.870 0.220 0.000 1.036 15 L CA -0.744 54.129 54.840 0.055 0.000 0.806 15 L CB 0.951 42.942 42.059 -0.112 0.000 1.220 15 L HN 0.477 nan 8.230 nan 0.000 0.429 16 F N 1.832 121.750 119.950 -0.054 0.000 2.574 16 F HA 0.815 5.342 4.527 0.001 0.000 0.313 16 F C -0.178 175.634 175.800 0.019 0.000 1.130 16 F CA -0.323 57.725 58.000 0.080 0.000 0.936 16 F CB 1.926 40.973 39.000 0.078 0.000 1.219 16 F HN 0.492 nan 8.300 nan 0.000 0.445 17 G N 4.098 112.620 108.800 -0.463 0.000 2.490 17 G HA2 0.658 4.618 3.960 0.001 0.000 0.308 17 G HA3 0.658 4.618 3.960 0.001 0.000 0.308 17 G C -2.121 172.656 174.900 -0.205 0.000 1.286 17 G CA -0.815 44.074 45.100 -0.353 0.000 0.825 17 G HN 0.942 nan 8.290 nan 0.000 0.479 18 R N -1.207 119.251 120.500 -0.070 0.000 2.664 18 R HA 0.548 4.888 4.340 0.001 0.000 0.266 18 R C -1.648 174.622 176.300 -0.050 0.000 1.046 18 R CA -0.984 55.068 56.100 -0.080 0.000 0.885 18 R CB 0.276 30.522 30.300 -0.089 0.000 1.254 18 R HN 0.379 nan 8.270 nan 0.000 0.465 19 N N 1.107 119.762 118.700 -0.075 0.000 2.499 19 N HA 0.301 5.041 4.740 0.001 0.000 0.281 19 N C -0.983 174.432 175.510 -0.157 0.000 1.098 19 N CA -0.524 52.474 53.050 -0.086 0.000 0.979 19 N CB 1.247 39.715 38.487 -0.031 0.000 1.121 19 N HN 0.694 nan 8.380 nan 0.000 0.466 20 M N 2.245 121.643 119.600 -0.336 0.000 2.061 20 M HA 0.280 4.761 4.480 0.001 0.000 0.346 20 M C -1.402 174.794 176.300 -0.174 0.000 1.112 20 M CA -0.339 54.756 55.300 -0.342 0.000 1.021 20 M CB 0.382 32.539 32.600 -0.738 0.000 1.530 20 M HN 0.206 nan 8.290 nan 0.000 0.437 21 D N 8.151 128.500 120.400 -0.084 0.000 2.473 21 D HA 0.483 5.123 4.640 0.001 0.000 0.226 21 D C -0.524 175.732 176.300 -0.073 0.000 1.089 21 D CA 0.187 54.161 54.000 -0.044 0.000 0.883 21 D CB 0.240 41.048 40.800 0.013 0.000 1.029 21 D HN 0.757 nan 8.370 nan 0.000 0.517 22 I N -1.674 118.816 120.570 -0.134 0.000 3.095 22 I HA 0.411 4.581 4.170 0.001 0.000 0.310 22 I C 0.658 176.645 176.117 -0.216 0.000 1.196 22 I CA -0.963 60.184 61.300 -0.254 0.000 0.985 22 I CB 2.578 40.214 38.000 -0.606 0.000 1.250 22 I HN -0.120 nan 8.210 nan 0.000 0.446 23 E N 2.200 122.309 120.200 -0.152 0.000 2.463 23 E HA 0.095 4.446 4.350 0.001 0.000 0.193 23 E C -0.921 175.738 176.600 0.098 0.000 1.041 23 E CA 0.014 56.414 56.400 0.000 0.000 0.879 23 E CB -0.006 29.747 29.700 0.089 0.000 0.997 23 E HN 0.743 nan 8.360 nan 0.000 0.478 24 Y N -2.106 118.232 120.300 0.064 0.000 2.655 24 Y HA 0.670 5.221 4.550 0.001 0.000 0.336 24 Y C -0.463 175.515 175.900 0.130 0.000 1.154 24 Y CA -1.582 56.566 58.100 0.081 0.000 1.055 24 Y CB 0.861 39.371 38.460 0.083 0.000 1.295 24 Y HN -0.132 nan 8.280 nan 0.000 0.465 25 S N 0.743 116.624 115.700 0.302 0.000 2.578 25 S HA 0.538 5.008 4.470 0.001 0.000 0.283 25 S C -0.615 174.213 174.600 0.381 0.000 1.195 25 S CA -0.677 57.637 58.200 0.190 0.000 1.050 25 S CB 0.000 63.230 63.200 0.050 0.000 1.012 25 S HN 0.818 nan 8.310 nan 0.000 0.511 26 F N 2.647 122.650 119.950 0.089 0.000 2.850 26 F HA 0.527 5.055 4.527 0.001 0.000 0.329 26 F C 0.285 176.066 175.800 -0.032 0.000 1.182 26 F CA -0.910 57.159 58.000 0.115 0.000 1.270 26 F CB -0.890 38.246 39.000 0.226 0.000 0.979 26 F HN 0.651 nan 8.300 nan 0.000 0.506 27 N N 2.531 121.080 118.700 -0.251 0.000 2.727 27 N HA -0.237 4.503 4.740 0.001 0.000 0.249 27 N C -0.087 175.139 175.510 -0.473 0.000 1.048 27 N CA 1.088 53.953 53.050 -0.308 0.000 0.714 27 N CB -0.449 37.910 38.487 -0.214 0.000 0.959 27 N HN 0.795 nan 8.380 nan 0.000 0.544 28 Q N -0.663 118.644 119.800 -0.821 0.000 2.340 28 Q HA 0.476 4.816 4.340 0.001 0.000 0.249 28 Q C -0.072 175.629 176.000 -0.499 0.000 0.957 28 Q CA 0.140 55.431 55.803 -0.854 0.000 0.882 28 Q CB 1.488 29.403 28.738 -1.371 0.000 1.235 28 Q HN 0.484 nan 8.270 nan 0.000 0.439 29 S N 1.165 116.658 115.700 -0.346 0.000 2.638 29 S HA 0.564 5.034 4.470 0.001 0.000 0.274 29 S C -0.306 174.168 174.600 -0.210 0.000 1.157 29 S CA -1.051 57.030 58.200 -0.199 0.000 0.826 29 S CB 0.924 64.034 63.200 -0.149 0.000 1.139 29 S HN 0.544 nan 8.310 nan 0.000 0.474 30 I N 2.292 122.775 120.570 -0.145 0.000 2.471 30 I HA 0.286 4.457 4.170 0.001 0.000 0.286 30 I C -0.436 175.671 176.117 -0.016 0.000 1.079 30 I CA -0.377 60.831 61.300 -0.155 0.000 1.398 30 I CB 0.072 38.003 38.000 -0.114 0.000 1.403 30 I HN 0.558 nan 8.210 nan 0.000 0.530 31 I N 7.264 127.826 120.570 -0.014 0.000 2.378 31 I HA 0.324 4.495 4.170 0.001 0.000 0.291 31 I C -0.413 175.837 176.117 0.221 0.000 0.992 31 I CA -0.683 60.642 61.300 0.041 0.000 1.154 31 I CB 1.376 39.286 38.000 -0.150 0.000 1.315 31 I HN 0.326 nan 8.210 nan 0.000 0.448 32 F N 7.793 127.763 119.950 0.032 0.000 2.458 32 F HA 0.681 5.208 4.527 0.001 0.000 0.336 32 F C -0.733 175.020 175.800 -0.077 0.000 1.114 32 F CA -0.756 57.256 58.000 0.019 0.000 0.987 32 F CB 1.161 40.199 39.000 0.063 0.000 1.130 32 F HN 0.273 nan 8.300 nan 0.000 0.458 33 I N 8.316 128.315 120.570 -0.951 0.000 2.439 33 I HA 0.348 4.518 4.170 0.001 0.000 0.285 33 I C -2.313 173.106 176.117 -1.162 0.000 1.021 33 I CA -2.200 58.538 61.300 -0.936 0.000 1.091 33 I CB 1.937 39.644 38.000 -0.488 0.000 1.242 33 I HN 0.416 nan 8.210 nan 0.000 0.439 34 P HA 0.123 nan 4.420 nan 0.000 0.273 34 P C -0.718 176.470 177.300 -0.188 0.000 1.250 34 P CA -0.439 62.391 63.100 -0.451 0.000 0.793 34 P CB 0.535 32.173 31.700 -0.102 0.000 1.011 35 R N 0.515 120.979 120.500 -0.060 0.000 2.707 35 R HA 0.119 4.459 4.340 0.001 0.000 0.270 35 R C 0.128 176.434 176.300 0.011 0.000 1.083 35 R CA -0.421 55.661 56.100 -0.030 0.000 1.182 35 R CB -0.720 29.570 30.300 -0.017 0.000 1.084 35 R HN 0.385 nan 8.270 nan 0.000 0.528 36 N N -0.678 118.008 118.700 -0.024 0.000 2.727 36 N HA -0.245 4.495 4.740 0.001 0.000 0.249 36 N C -1.734 173.796 175.510 0.033 0.000 1.048 36 N CA 0.731 53.768 53.050 -0.021 0.000 0.714 36 N CB -1.010 37.457 38.487 -0.032 0.000 0.959 36 N HN 0.561 nan 8.380 nan 0.000 0.544 37 F N 0.798 120.692 119.950 -0.093 0.000 2.426 37 F HA 0.408 4.936 4.527 0.001 0.000 0.348 37 F C 0.464 176.228 175.800 -0.060 0.000 1.124 37 F CA -0.950 57.004 58.000 -0.078 0.000 1.008 37 F CB 0.937 39.874 39.000 -0.104 0.000 1.139 37 F HN -0.060 nan 8.300 nan 0.000 0.452 38 K N 6.889 127.008 120.400 -0.470 0.000 2.285 38 K HA 0.369 4.689 4.320 0.001 0.000 0.286 38 K C -1.345 175.153 176.600 -0.169 0.000 1.072 38 K CA -0.410 55.731 56.287 -0.242 0.000 0.913 38 K CB 0.195 32.559 32.500 -0.227 0.000 1.067 38 K HN 0.709 nan 8.250 nan 0.000 0.479 39 C N 4.212 123.569 119.300 0.095 0.000 2.295 39 C HA 0.475 4.936 4.460 0.001 0.000 0.331 39 C C -0.221 174.967 174.990 0.330 0.000 1.280 39 C CA -0.982 58.164 59.018 0.213 0.000 1.746 39 C CB 0.365 28.169 27.740 0.107 0.000 2.328 39 C HN 0.479 nan 8.230 nan 0.000 0.521 40 V N 4.384 124.507 119.914 0.348 0.000 2.444 40 V HA 0.336 4.457 4.120 0.001 0.000 0.294 40 V C -0.110 176.131 176.094 0.246 0.000 1.022 40 V CA -0.426 62.024 62.300 0.251 0.000 0.850 40 V CB 1.493 33.379 31.823 0.104 0.000 0.992 40 V HN 0.856 nan 8.190 nan 0.000 0.426 41 N N 4.118 122.784 118.700 -0.057 0.000 2.442 41 N HA 0.186 4.926 4.740 0.001 0.000 0.265 41 N C 0.925 176.374 175.510 -0.102 0.000 1.138 41 N CA 0.003 52.872 53.050 -0.300 0.000 0.956 41 N CB 1.302 39.430 38.487 -0.599 0.000 1.067 41 N HN 0.611 nan 8.380 nan 0.000 0.474 42 K N 1.238 121.611 120.400 -0.046 0.000 2.155 42 K HA -0.073 4.247 4.320 0.001 0.000 0.203 42 K C 1.819 178.395 176.600 -0.040 0.000 1.052 42 K CA 1.114 57.390 56.287 -0.019 0.000 0.948 42 K CB 0.111 32.617 32.500 0.010 0.000 0.728 42 K HN 0.615 nan 8.250 nan 0.000 0.448 43 S N 1.790 117.447 115.700 -0.072 0.000 2.387 43 S HA -0.122 4.348 4.470 0.001 0.000 0.226 43 S C 1.394 175.958 174.600 -0.060 0.000 1.026 43 S CA 1.399 59.557 58.200 -0.070 0.000 0.972 43 S CB -0.310 62.829 63.200 -0.101 0.000 0.814 43 S HN 0.427 nan 8.310 nan 0.000 0.477 44 N N -0.167 118.492 118.700 -0.069 0.000 2.143 44 N HA 0.244 4.985 4.740 0.001 0.000 0.222 44 N C 0.065 175.555 175.510 -0.034 0.000 1.264 44 N CA -0.217 52.808 53.050 -0.043 0.000 0.897 44 N CB -0.132 38.336 38.487 -0.031 0.000 1.092 44 N HN 0.370 nan 8.380 nan 0.000 0.516 45 K N -0.676 119.701 120.400 -0.039 0.000 3.349 45 K HA -0.243 4.077 4.320 0.001 0.000 0.310 45 K C -0.815 175.778 176.600 -0.012 0.000 1.267 45 K CA 0.960 57.235 56.287 -0.021 0.000 0.920 45 K CB -1.305 31.188 32.500 -0.012 0.000 1.240 45 K HN 0.396 nan 8.250 nan 0.000 0.453 46 K N 1.924 122.311 120.400 -0.022 0.000 2.298 46 K HA 0.094 4.414 4.320 0.001 0.000 0.280 46 K C 0.339 176.956 176.600 0.030 0.000 1.032 46 K CA -0.021 56.267 56.287 0.001 0.000 0.958 46 K CB 0.618 33.117 32.500 -0.001 0.000 0.978 46 K HN 0.224 nan 8.250 nan 0.000 0.472 47 E N 3.113 123.350 120.200 0.062 0.000 2.277 47 E HA 0.566 4.916 4.350 0.001 0.000 0.266 47 E C -1.323 175.352 176.600 0.125 0.000 0.901 47 E CA -1.041 55.421 56.400 0.104 0.000 0.782 47 E CB 1.810 31.546 29.700 0.059 0.000 1.228 47 E HN 0.373 nan 8.360 nan 0.000 0.424 48 L N 1.485 122.804 121.223 0.160 0.000 2.470 48 L HA 0.442 4.782 4.340 0.001 0.000 0.268 48 L C -1.475 175.438 176.870 0.072 0.000 0.964 48 L CA -0.290 54.626 54.840 0.128 0.000 0.839 48 L CB 2.411 44.589 42.059 0.198 0.000 1.276 48 L HN 0.717 nan 8.230 nan 0.000 0.403 49 T N 1.738 116.298 114.554 0.010 0.000 2.756 49 T HA 0.315 4.666 4.350 0.001 0.000 0.290 49 T C 0.071 174.735 174.700 -0.061 0.000 0.985 49 T CA -0.366 61.719 62.100 -0.025 0.000 0.955 49 T CB 1.013 69.847 68.868 -0.057 0.000 0.930 49 T HN 0.699 nan 8.240 nan 0.000 0.451 50 T N 0.928 115.462 114.554 -0.035 0.000 2.928 50 T HA 0.188 4.539 4.350 0.001 0.000 0.305 50 T C 1.130 175.725 174.700 -0.176 0.000 1.035 50 T CA -0.498 61.545 62.100 -0.096 0.000 1.145 50 T CB 1.085 69.918 68.868 -0.058 0.000 0.963 50 T HN 0.646 nan 8.240 nan 0.000 0.545 51 K N 1.768 121.980 120.400 -0.314 0.000 2.211 51 K HA 0.078 4.398 4.320 0.001 0.000 0.201 51 K C -0.529 175.714 176.600 -0.594 0.000 1.052 51 K CA 0.310 56.283 56.287 -0.523 0.000 0.973 51 K CB 0.266 32.300 32.500 -0.778 0.000 0.766 51 K HN 0.725 nan 8.250 nan 0.000 0.466 52 Y N 0.058 120.278 120.300 -0.134 0.000 2.485 52 Y HA 0.483 5.034 4.550 0.001 0.000 0.345 52 Y C -0.136 175.688 175.900 -0.126 0.000 0.998 52 Y CA -1.592 56.440 58.100 -0.113 0.000 1.059 52 Y CB 1.539 39.927 38.460 -0.120 0.000 1.234 52 Y HN -0.038 nan 8.280 nan 0.000 0.461 53 A N 1.915 124.778 122.820 0.072 0.000 2.462 53 A HA 0.550 4.870 4.320 0.001 0.000 0.243 53 A C -0.630 176.911 177.584 -0.071 0.000 1.076 53 A CA -0.184 51.819 52.037 -0.057 0.000 0.773 53 A CB -0.046 18.985 19.000 0.052 0.000 1.010 53 A HN 0.538 nan 8.150 nan 0.000 0.493 54 V N 2.704 122.488 119.914 -0.216 0.000 2.735 54 V HA 0.641 4.761 4.120 0.001 0.000 0.310 54 V C -0.708 175.312 176.094 -0.124 0.000 1.061 54 V CA -0.543 61.632 62.300 -0.208 0.000 0.913 54 V CB 1.617 33.234 31.823 -0.343 0.000 1.005 54 V HN 0.898 nan 8.190 nan 0.000 0.428 55 L N 3.129 124.318 121.223 -0.056 0.000 2.464 55 L HA 1.036 5.377 4.340 0.001 0.000 0.266 55 L C -0.157 176.684 176.870 -0.049 0.000 0.965 55 L CA 0.637 55.513 54.840 0.059 0.000 0.833 55 L CB 1.871 44.028 42.059 0.164 0.000 1.296 55 L HN 0.920 nan 8.230 nan 0.000 0.405 56 G N 3.255 112.032 108.800 -0.039 0.000 2.341 56 G HA2 0.396 4.356 3.960 0.001 0.000 0.299 56 G HA3 0.396 4.356 3.960 0.001 0.000 0.299 56 G C -1.927 172.886 174.900 -0.146 0.000 1.274 56 G CA -0.752 44.237 45.100 -0.185 0.000 0.853 56 G HN 0.673 nan 8.290 nan 0.000 0.493 57 M N 0.822 120.401 119.600 -0.035 0.000 2.188 57 M HA 0.721 5.202 4.480 0.001 0.000 0.357 57 M C 0.435 176.803 176.300 0.113 0.000 1.204 57 M CA 0.770 56.038 55.300 -0.053 0.000 1.095 57 M CB 1.011 33.586 32.600 -0.041 0.000 1.604 57 M HN 1.443 nan 8.290 nan 0.000 0.464 58 G N 1.230 109.966 108.800 -0.107 0.000 2.494 58 G HA2 0.567 4.527 3.960 0.001 0.000 0.308 58 G HA3 0.567 4.527 3.960 0.001 0.000 0.308 58 G C -1.554 173.244 174.900 -0.169 0.000 1.263 58 G CA -0.254 44.774 45.100 -0.121 0.000 0.840 58 G HN 0.738 nan 8.290 nan 0.000 0.479 59 T N -1.006 113.461 114.554 -0.145 0.000 2.816 59 T HA 0.661 5.012 4.350 0.001 0.000 0.299 59 T C -1.595 172.977 174.700 -0.213 0.000 1.230 59 T CA -0.508 61.474 62.100 -0.196 0.000 1.007 59 T CB 1.451 70.236 68.868 -0.138 0.000 1.289 59 T HN 0.535 nan 8.240 nan 0.000 0.508 60 I N 2.830 123.225 120.570 -0.291 0.000 2.389 60 I HA 0.457 4.627 4.170 0.001 0.000 0.288 60 I C -1.207 174.754 176.117 -0.259 0.000 0.999 60 I CA -0.690 60.498 61.300 -0.186 0.000 1.129 60 I CB 1.381 39.289 38.000 -0.153 0.000 1.288 60 I HN 0.489 nan 8.210 nan 0.000 0.444 61 F N 4.267 124.230 119.950 0.022 0.000 2.402 61 F HA 0.309 4.836 4.527 0.001 0.000 0.355 61 F C 0.474 176.298 175.800 0.039 0.000 1.123 61 F CA -0.570 57.441 58.000 0.017 0.000 1.021 61 F CB 0.888 39.883 39.000 -0.009 0.000 1.160 61 F HN 0.470 nan 8.300 nan 0.000 0.451 62 D N 3.348 123.845 120.400 0.162 0.000 2.697 62 D HA -0.234 4.406 4.640 0.001 0.000 0.235 62 D C 0.095 176.471 176.300 0.126 0.000 1.167 62 D CA 1.312 55.380 54.000 0.114 0.000 0.656 62 D CB -0.675 40.185 40.800 0.099 0.000 1.025 62 D HN 0.741 nan 8.370 nan 0.000 0.419 63 D N -2.552 117.905 120.400 0.096 0.000 2.978 63 D HA -0.289 4.351 4.640 0.001 0.000 0.205 63 D C 0.064 176.456 176.300 0.155 0.000 1.093 63 D CA 1.032 55.091 54.000 0.097 0.000 1.006 63 D CB -1.519 39.337 40.800 0.095 0.000 1.116 63 D HN 0.630 nan 8.370 nan 0.000 0.419 64 Y N 1.373 121.718 120.300 0.074 0.000 2.335 64 Y HA 0.429 4.979 4.550 0.001 0.000 0.339 64 Y C -2.194 173.763 175.900 0.096 0.000 0.987 64 Y CA -2.029 56.132 58.100 0.102 0.000 1.140 64 Y CB 1.400 39.924 38.460 0.106 0.000 1.173 64 Y HN -0.191 nan 8.280 nan 0.000 0.486 65 P HA 0.176 nan 4.420 nan 0.000 0.284 65 P C -0.907 176.289 177.300 -0.174 0.000 1.253 65 P CA -0.315 62.611 63.100 -0.289 0.000 0.800 65 P CB 1.813 33.310 31.700 -0.338 0.000 0.961 66 T N 2.389 116.872 114.554 -0.119 0.000 2.952 66 T HA 0.642 4.992 4.350 0.001 0.000 0.305 66 T C -1.522 173.137 174.700 -0.067 0.000 1.064 66 T CA -0.441 61.732 62.100 0.121 0.000 1.008 66 T CB 0.225 69.317 68.868 0.373 0.000 1.078 66 T HN 0.062 nan 8.240 nan 0.000 0.459 67 F N 2.360 122.420 119.950 0.182 0.000 2.492 67 F HA 0.685 5.213 4.527 0.000 0.000 0.327 67 F C 1.160 177.079 175.800 0.199 0.000 1.079 67 F CA -0.805 57.293 58.000 0.164 0.000 0.967 67 F CB 1.836 40.898 39.000 0.103 0.000 1.169 67 F HN 0.729 nan 8.300 nan 0.000 0.472 68 A N 0.946 124.019 122.820 0.422 0.000 1.956 68 A HA 0.185 4.505 4.320 0.001 0.000 0.212 68 A C -0.002 177.794 177.584 0.354 0.000 1.188 68 A CA 0.803 53.051 52.037 0.352 0.000 0.675 68 A CB -0.187 19.066 19.000 0.420 0.000 0.845 68 A HN 0.750 nan 8.150 nan 0.000 0.455 69 D N -3.555 117.095 120.400 0.417 0.000 2.622 69 D HA 0.507 5.147 4.640 0.001 0.000 0.255 69 D C -0.301 176.222 176.300 0.371 0.000 1.246 69 D CA 0.225 54.444 54.000 0.365 0.000 0.795 69 D CB 1.056 42.057 40.800 0.336 0.000 1.369 69 D HN 0.621 nan 8.370 nan 0.000 0.425 70 G N -0.789 108.186 108.800 0.292 0.000 2.322 70 G HA2 0.478 4.439 3.960 0.001 0.000 0.295 70 G HA3 0.478 4.439 3.960 0.001 0.000 0.295 70 G C -1.350 173.640 174.900 0.151 0.000 1.369 70 G CA -0.520 44.695 45.100 0.192 0.000 0.821 70 G HN 0.791 nan 8.290 nan 0.000 0.536 71 M N -0.114 119.535 119.600 0.081 0.000 2.631 71 M HA 0.743 5.223 4.480 0.001 0.000 0.288 71 M C -1.442 174.838 176.300 -0.032 0.000 1.260 71 M CA -0.960 54.375 55.300 0.058 0.000 0.842 71 M CB 2.464 35.140 32.600 0.127 0.000 1.743 71 M HN 0.774 nan 8.290 nan 0.000 0.461 72 N N -0.117 118.551 118.700 -0.053 0.000 2.531 72 N HA 0.275 5.015 4.740 0.001 0.000 0.290 72 N C -0.003 175.472 175.510 -0.058 0.000 1.257 72 N CA -0.252 52.757 53.050 -0.069 0.000 0.863 72 N CB 0.520 38.945 38.487 -0.103 0.000 1.320 72 N HN 0.848 nan 8.380 nan 0.000 0.538 73 E N -0.843 119.332 120.200 -0.042 0.000 2.333 73 E HA -0.128 4.223 4.350 0.001 0.000 0.198 73 E C 0.366 176.904 176.600 -0.103 0.000 1.007 73 E CA 0.823 57.207 56.400 -0.027 0.000 0.845 73 E CB -0.134 29.588 29.700 0.038 0.000 0.766 73 E HN 0.365 nan 8.360 nan 0.000 0.507 74 K N 0.107 120.370 120.400 -0.229 0.000 2.393 74 K HA 0.105 4.425 4.320 0.001 0.000 0.193 74 K C 1.158 177.658 176.600 -0.167 0.000 1.026 74 K CA 0.723 56.852 56.287 -0.262 0.000 1.064 74 K CB 0.756 32.957 32.500 -0.498 0.000 0.833 74 K HN 0.353 nan 8.250 nan 0.000 0.521 75 G N 1.754 110.481 108.800 -0.122 0.000 2.140 75 G HA2 -0.222 3.739 3.960 0.001 0.000 0.211 75 G HA3 -0.222 3.739 3.960 0.001 0.000 0.211 75 G C -0.483 174.358 174.900 -0.098 0.000 1.013 75 G CA -0.096 44.959 45.100 -0.075 0.000 0.705 75 G HN 0.220 nan 8.290 nan 0.000 0.508 76 L N 1.309 122.458 121.223 -0.123 0.000 2.289 76 L HA 0.825 5.165 4.340 0.001 0.000 0.285 76 L C 0.658 177.479 176.870 -0.082 0.000 1.049 76 L CA 0.213 54.976 54.840 -0.129 0.000 0.804 76 L CB 1.360 43.334 42.059 -0.141 0.000 1.195 76 L HN 0.440 nan 8.230 nan 0.000 0.428 77 G N 3.168 111.897 108.800 -0.118 0.000 2.482 77 G HA2 0.617 4.577 3.960 0.001 0.000 0.317 77 G HA3 0.617 4.577 3.960 0.001 0.000 0.317 77 G C -1.808 173.086 174.900 -0.011 0.000 1.241 77 G CA -0.439 44.675 45.100 0.024 0.000 0.967 77 G HN 0.808 nan 8.290 nan 0.000 0.482 78 C N 0.698 120.185 119.300 0.311 0.000 2.880 78 C HA 0.892 5.352 4.460 0.001 0.000 0.320 78 C C -0.317 174.952 174.990 0.466 0.000 1.176 78 C CA 0.080 59.297 59.018 0.332 0.000 1.390 78 C CB 0.582 28.394 27.740 0.120 0.000 1.846 78 C HN 1.306 nan 8.230 nan 0.000 0.478 79 A N 3.041 126.147 122.820 0.477 0.000 2.398 79 A HA 0.822 5.143 4.320 0.001 0.000 0.301 79 A C -0.267 177.479 177.584 0.270 0.000 1.041 79 A CA 0.078 52.305 52.037 0.316 0.000 0.711 79 A CB 1.189 20.297 19.000 0.180 0.000 1.240 79 A HN 1.672 nan 8.150 nan 0.000 0.420 80 G N 1.347 110.278 108.800 0.219 0.000 2.377 80 G HA2 0.551 4.512 3.960 0.001 0.000 0.316 80 G HA3 0.551 4.512 3.960 0.001 0.000 0.316 80 G C -0.941 174.010 174.900 0.086 0.000 1.115 80 G CA -0.167 45.063 45.100 0.218 0.000 0.952 80 G HN 0.476 nan 8.290 nan 0.000 0.441 81 L N 1.759 122.907 121.223 -0.124 0.000 2.334 81 L HA 0.389 4.729 4.340 0.001 0.000 0.273 81 L C 0.358 177.179 176.870 -0.082 0.000 1.013 81 L CA -1.115 53.554 54.840 -0.285 0.000 0.816 81 L CB 1.713 43.419 42.059 -0.588 0.000 1.278 81 L HN 0.494 nan 8.230 nan 0.000 0.431 82 N N 1.362 120.220 118.700 0.264 0.000 2.356 82 N HA 0.006 4.746 4.740 0.001 0.000 0.252 82 N C -1.018 174.937 175.510 0.743 0.000 1.241 82 N CA 0.742 54.046 53.050 0.423 0.000 0.861 82 N CB 0.183 38.833 38.487 0.272 0.000 1.075 82 N HN 0.425 nan 8.380 nan 0.000 0.461 83 F N 6.201 126.349 119.950 0.331 0.000 2.766 83 F HA 0.399 4.926 4.527 0.000 0.000 0.355 83 F C -2.060 173.775 175.800 0.059 0.000 1.434 83 F CA -1.825 56.262 58.000 0.145 0.000 1.139 83 F CB 1.219 40.355 39.000 0.226 0.000 1.816 83 F HN 0.483 nan 8.300 nan 0.000 0.600 84 P HA -0.064 nan 4.420 nan 0.000 0.222 84 P C 1.265 178.389 177.300 -0.292 0.000 1.153 84 P CA 1.202 64.228 63.100 -0.124 0.000 0.798 84 P CB 0.886 32.553 31.700 -0.054 0.000 0.796 85 V N -1.882 117.755 119.914 -0.462 0.000 2.521 85 V HA -0.019 4.102 4.120 0.001 0.000 0.239 85 V C 1.842 177.476 176.094 -0.766 0.000 1.053 85 V CA 1.263 63.191 62.300 -0.621 0.000 1.073 85 V CB -1.282 30.086 31.823 -0.758 0.000 0.746 85 V HN -0.087 nan 8.190 nan 0.000 0.476 86 Y N -0.290 119.614 120.300 -0.661 0.000 2.524 86 Y HA 0.453 5.003 4.550 0.000 0.000 0.266 86 Y C 0.640 176.285 175.900 -0.425 0.000 1.180 86 Y CA -0.154 57.648 58.100 -0.498 0.000 1.244 86 Y CB 0.511 38.732 38.460 -0.400 0.000 1.125 86 Y HN 0.045 nan 8.280 nan 0.000 0.524 87 V N 0.398 120.061 119.914 -0.419 0.000 2.732 87 V HA 0.486 4.606 4.120 0.001 0.000 0.297 87 V C -0.060 175.852 176.094 -0.304 0.000 1.060 87 V CA 0.001 62.154 62.300 -0.244 0.000 1.038 87 V CB 1.750 33.424 31.823 -0.248 0.000 1.003 87 V HN 0.143 nan 8.190 nan 0.000 0.481 88 S N 4.686 120.195 115.700 -0.317 0.000 2.609 88 S HA 0.510 4.980 4.470 0.001 0.000 0.250 88 S C -1.300 173.187 174.600 -0.188 0.000 1.112 88 S CA -0.573 57.480 58.200 -0.245 0.000 1.102 88 S CB 0.143 63.280 63.200 -0.104 0.000 1.124 88 S HN 0.575 nan 8.310 nan 0.000 0.460 89 Y N 2.211 122.525 120.300 0.024 0.000 2.300 89 Y HA 0.464 5.014 4.550 0.000 0.000 0.328 89 Y C 1.294 177.202 175.900 0.013 0.000 1.270 89 Y CA -0.913 57.200 58.100 0.022 0.000 1.352 89 Y CB 0.603 39.085 38.460 0.036 0.000 1.286 89 Y HN 0.628 nan 8.280 nan 0.000 0.536 90 S N 1.266 117.076 115.700 0.183 0.000 2.584 90 S HA 0.203 4.673 4.470 0.001 0.000 0.273 90 S C 0.682 175.337 174.600 0.092 0.000 1.311 90 S CA -0.784 57.475 58.200 0.099 0.000 1.034 90 S CB 1.025 64.263 63.200 0.064 0.000 0.939 90 S HN 0.784 nan 8.310 nan 0.000 0.513 91 K N 1.066 121.503 120.400 0.062 0.000 2.217 91 K HA 0.041 4.362 4.320 0.001 0.000 0.202 91 K C 0.623 177.243 176.600 0.033 0.000 1.051 91 K CA 0.678 56.995 56.287 0.049 0.000 0.952 91 K CB -0.263 32.258 32.500 0.036 0.000 0.736 91 K HN 0.848 nan 8.250 nan 0.000 0.453 92 E N 1.041 121.257 120.200 0.027 0.000 2.456 92 E HA 0.197 4.547 4.350 0.001 0.000 0.276 92 E C -1.410 175.198 176.600 0.014 0.000 0.981 92 E CA -0.898 55.512 56.400 0.016 0.000 0.814 92 E CB 0.532 30.239 29.700 0.012 0.000 1.382 92 E HN -0.141 nan 8.360 nan 0.000 0.459 93 D N 0.767 121.170 120.400 0.006 0.000 2.506 93 D HA 0.178 4.818 4.640 0.001 0.000 0.234 93 D C -0.058 176.247 176.300 0.008 0.000 1.143 93 D CA 0.522 54.523 54.000 0.002 0.000 0.871 93 D CB 0.411 41.210 40.800 -0.002 0.000 1.190 93 D HN 0.283 nan 8.370 nan 0.000 0.459 94 I N 1.654 122.229 120.570 0.008 0.000 2.359 94 I HA 0.050 4.220 4.170 0.001 0.000 0.294 94 I C 0.607 176.730 176.117 0.010 0.000 0.987 94 I CA -0.876 60.431 61.300 0.011 0.000 1.225 94 I CB 1.402 39.411 38.000 0.015 0.000 1.366 94 I HN 0.165 nan 8.210 nan 0.000 0.466 95 E N 4.271 124.478 120.200 0.011 0.000 2.415 95 E HA 0.258 4.608 4.350 0.001 0.000 0.263 95 E C 0.960 177.568 176.600 0.014 0.000 0.995 95 E CA 1.205 57.612 56.400 0.012 0.000 0.915 95 E CB 0.491 30.197 29.700 0.011 0.000 0.951 95 E HN 0.751 nan 8.360 nan 0.000 0.449 96 G N 4.023 112.833 108.800 0.017 0.000 2.225 96 G HA2 -0.237 3.723 3.960 0.001 0.000 0.254 96 G HA3 -0.237 3.723 3.960 0.001 0.000 0.254 96 G C 0.124 175.040 174.900 0.026 0.000 0.988 96 G CA 0.399 45.511 45.100 0.021 0.000 0.625 96 G HN 0.462 nan 8.290 nan 0.000 0.527 97 K N 0.905 121.318 120.400 0.022 0.000 2.087 97 K HA 0.541 4.862 4.320 0.001 0.000 0.255 97 K C 0.048 176.660 176.600 0.021 0.000 0.988 97 K CA -0.229 56.072 56.287 0.023 0.000 0.915 97 K CB 0.921 33.430 32.500 0.016 0.000 1.043 97 K HN 0.102 nan 8.250 nan 0.000 0.457 98 T N 2.506 117.074 114.554 0.025 0.000 2.855 98 T HA 0.156 4.506 4.350 0.001 0.000 0.290 98 T C 0.117 174.772 174.700 -0.075 0.000 0.941 98 T CA -0.467 61.636 62.100 0.005 0.000 1.030 98 T CB -0.333 68.575 68.868 0.067 0.000 0.935 98 T HN 0.194 nan 8.240 nan 0.000 0.564 99 N N 4.255 122.912 118.700 -0.073 0.000 2.408 99 N HA 0.207 4.947 4.740 0.001 0.000 0.257 99 N C -0.519 174.889 175.510 -0.170 0.000 1.064 99 N CA -0.305 52.691 53.050 -0.091 0.000 0.952 99 N CB 0.996 39.453 38.487 -0.049 0.000 1.093 99 N HN 0.428 nan 8.380 nan 0.000 0.490 100 I N 3.492 123.939 120.570 -0.205 0.000 2.362 100 I HA 0.367 4.537 4.170 0.001 0.000 0.289 100 I C -2.287 173.713 176.117 -0.196 0.000 0.994 100 I CA -2.716 58.416 61.300 -0.279 0.000 1.158 100 I CB 1.101 38.873 38.000 -0.381 0.000 1.315 100 I HN 0.064 nan 8.210 nan 0.000 0.451 101 P HA 0.139 nan 4.420 nan 0.000 0.271 101 P C 1.320 178.378 177.300 -0.403 0.000 1.216 101 P CA -0.237 62.630 63.100 -0.388 0.000 0.776 101 P CB 1.090 32.393 31.700 -0.663 0.000 0.881 102 V N 2.956 122.678 119.914 -0.320 0.000 2.250 102 V HA -0.320 3.800 4.120 0.001 0.000 0.253 102 V C 2.083 178.143 176.094 -0.057 0.000 1.065 102 V CA 2.519 64.676 62.300 -0.238 0.000 1.039 102 V CB -1.918 29.650 31.823 -0.425 0.000 0.647 102 V HN 0.668 nan 8.190 nan 0.000 0.446 103 Y N 0.900 121.207 120.300 0.011 0.000 2.403 103 Y HA -0.085 4.465 4.550 0.000 0.000 0.291 103 Y C 1.958 177.959 175.900 0.168 0.000 1.143 103 Y CA 1.651 59.799 58.100 0.080 0.000 1.257 103 Y CB -0.815 37.662 38.460 0.027 0.000 0.984 103 Y HN 0.326 nan 8.280 nan 0.000 0.550 104 N N -0.650 117.854 118.700 -0.326 0.000 2.236 104 N HA -0.008 4.732 4.740 0.001 0.000 0.196 104 N C 1.109 176.646 175.510 0.044 0.000 1.114 104 N CA -0.051 52.955 53.050 -0.075 0.000 0.859 104 N CB -0.536 37.777 38.487 -0.290 0.000 0.982 104 N HN 0.352 nan 8.380 nan 0.000 0.493 105 F N 0.719 120.586 119.950 -0.139 0.000 2.095 105 F HA -0.085 4.442 4.527 0.000 0.000 0.298 105 F C 1.824 177.537 175.800 -0.144 0.000 1.104 105 F CA 1.258 59.131 58.000 -0.212 0.000 1.232 105 F CB -0.221 38.489 39.000 -0.483 0.000 0.987 105 F HN 0.084 nan 8.300 nan 0.000 0.475 106 L N -0.569 120.635 121.223 -0.033 0.000 2.017 106 L HA -0.209 4.131 4.340 0.001 0.000 0.208 106 L C 2.359 179.184 176.870 -0.075 0.000 1.073 106 L CA 1.212 56.017 54.840 -0.059 0.000 0.745 106 L CB -0.601 41.529 42.059 0.119 0.000 0.894 106 L HN 0.288 nan 8.230 nan 0.000 0.432 107 L N -1.001 120.256 121.223 0.056 0.000 2.046 107 L HA -0.248 4.092 4.340 0.001 0.000 0.208 107 L C 2.114 178.978 176.870 -0.010 0.000 1.077 107 L CA 1.884 56.736 54.840 0.021 0.000 0.747 107 L CB -0.932 41.243 42.059 0.193 0.000 0.896 107 L HN 0.471 nan 8.230 nan 0.000 0.432 108 W N -0.582 120.618 121.300 -0.168 0.000 2.321 108 W HA -0.249 4.411 4.660 0.000 0.000 0.306 108 W C 2.263 178.676 176.519 -0.177 0.000 1.217 108 W CA 2.638 59.870 57.345 -0.188 0.000 1.257 108 W CB -0.461 28.865 29.460 -0.223 0.000 1.145 108 W HN 0.001 nan 8.180 nan 0.000 0.509 109 V N 1.041 120.811 119.914 -0.240 0.000 2.270 109 V HA -0.318 3.803 4.120 0.001 0.000 0.245 109 V C 2.302 178.299 176.094 -0.162 0.000 1.043 109 V CA 2.166 64.310 62.300 -0.260 0.000 1.014 109 V CB -1.006 30.642 31.823 -0.291 0.000 0.645 109 V HN 0.233 nan 8.190 nan 0.000 0.447 110 L N -0.105 121.008 121.223 -0.183 0.000 2.179 110 L HA -0.012 4.328 4.340 0.001 0.000 0.208 110 L C 2.605 179.398 176.870 -0.129 0.000 1.096 110 L CA 1.222 55.969 54.840 -0.155 0.000 0.779 110 L CB -0.717 41.214 42.059 -0.213 0.000 0.922 110 L HN 0.343 nan 8.230 nan 0.000 0.443 111 A N 0.290 122.995 122.820 -0.192 0.000 2.014 111 A HA -0.133 4.188 4.320 0.001 0.000 0.218 111 A C 1.852 179.271 177.584 -0.276 0.000 1.163 111 A CA 1.685 53.612 52.037 -0.183 0.000 0.652 111 A CB -0.440 18.458 19.000 -0.170 0.000 0.808 111 A HN 0.488 nan 8.150 nan 0.000 0.449 112 N N -2.415 115.979 118.700 -0.510 0.000 2.407 112 N HA 0.269 5.010 4.740 0.001 0.000 0.182 112 N C -0.680 174.309 175.510 -0.868 0.000 1.079 112 N CA 0.066 52.562 53.050 -0.923 0.000 0.882 112 N CB 0.456 37.958 38.487 -1.641 0.000 1.106 112 N HN 0.377 nan 8.380 nan 0.000 0.461 113 F N -0.679 119.230 119.950 -0.069 0.000 2.577 113 F HA 0.358 4.885 4.527 0.000 0.000 0.318 113 F C 1.033 176.768 175.800 -0.108 0.000 1.065 113 F CA -1.161 56.804 58.000 -0.059 0.000 0.929 113 F CB 1.739 40.603 39.000 -0.227 0.000 1.237 113 F HN -0.160 nan 8.300 nan 0.000 0.468 114 S N -1.160 114.561 115.700 0.034 0.000 2.512 114 S HA 0.323 4.793 4.470 0.001 0.000 0.216 114 S C 0.109 174.619 174.600 -0.151 0.000 1.006 114 S CA 0.399 58.452 58.200 -0.245 0.000 0.915 114 S CB -0.196 62.849 63.200 -0.258 0.000 0.824 114 S HN 0.675 nan 8.310 nan 0.000 0.497 115 S N -0.675 114.982 115.700 -0.073 0.000 2.596 115 S HA 0.595 5.066 4.470 0.001 0.000 0.270 115 S C 0.552 175.091 174.600 -0.101 0.000 1.155 115 S CA -0.361 57.783 58.200 -0.093 0.000 0.827 115 S CB 1.086 64.240 63.200 -0.076 0.000 1.130 115 S HN -0.055 nan 8.310 nan 0.000 0.467 116 V N 1.514 121.360 119.914 -0.113 0.000 2.295 116 V HA -0.124 3.996 4.120 0.001 0.000 0.246 116 V C 2.655 178.688 176.094 -0.102 0.000 1.049 116 V CA 2.203 64.437 62.300 -0.110 0.000 1.024 116 V CB -0.907 30.853 31.823 -0.104 0.000 0.648 116 V HN 0.895 nan 8.190 nan 0.000 0.447 117 E N -0.168 119.983 120.200 -0.082 0.000 2.085 117 E HA -0.263 4.087 4.350 0.001 0.000 0.194 117 E C 2.200 178.749 176.600 -0.085 0.000 0.994 117 E CA 1.483 57.844 56.400 -0.066 0.000 0.801 117 E CB -0.204 29.469 29.700 -0.045 0.000 0.743 117 E HN 0.718 nan 8.360 nan 0.000 0.453 118 E N 0.223 120.367 120.200 -0.093 0.000 2.072 118 E HA -0.114 4.236 4.350 0.001 0.000 0.191 118 E C 2.135 178.517 176.600 -0.363 0.000 0.985 118 E CA 0.819 57.154 56.400 -0.108 0.000 0.801 118 E CB 0.259 29.974 29.700 0.024 0.000 0.750 118 E HN 0.001 nan 8.360 nan 0.000 0.452 119 V N 1.424 121.059 119.914 -0.465 0.000 2.343 119 V HA -0.272 3.848 4.120 0.001 0.000 0.247 119 V C 2.230 178.132 176.094 -0.320 0.000 1.051 119 V CA 1.858 63.756 62.300 -0.670 0.000 1.036 119 V CB -0.425 31.167 31.823 -0.385 0.000 0.654 119 V HN 0.225 nan 8.190 nan 0.000 0.451 120 K N -0.200 120.103 120.400 -0.163 0.000 2.044 120 K HA -0.291 4.029 4.320 0.001 0.000 0.210 120 K C 2.239 178.807 176.600 -0.053 0.000 1.049 120 K CA 2.125 58.371 56.287 -0.068 0.000 0.927 120 K CB -0.201 32.270 32.500 -0.049 0.000 0.713 120 K HN 0.400 nan 8.250 nan 0.000 0.443 121 E N 0.422 120.577 120.200 -0.075 0.000 2.072 121 E HA -0.129 4.222 4.350 0.001 0.000 0.191 121 E C 1.737 178.334 176.600 -0.004 0.000 0.985 121 E CA 1.335 57.716 56.400 -0.031 0.000 0.801 121 E CB -0.076 29.611 29.700 -0.022 0.000 0.750 121 E HN 0.334 nan 8.360 nan 0.000 0.452 122 A N 0.087 122.873 122.820 -0.058 0.000 1.969 122 A HA -0.081 4.239 4.320 0.001 0.000 0.218 122 A C 2.094 179.792 177.584 0.191 0.000 1.169 122 A CA 0.922 52.999 52.037 0.067 0.000 0.635 122 A CB -0.510 18.452 19.000 -0.064 0.000 0.810 122 A HN 0.313 nan 8.150 nan 0.000 0.445 123 L N -0.677 120.634 121.223 0.147 0.000 2.465 123 L HA -0.041 4.299 4.340 0.001 0.000 0.224 123 L C 0.801 177.741 176.870 0.116 0.000 1.145 123 L CA 0.490 55.455 54.840 0.209 0.000 0.834 123 L CB -0.240 41.956 42.059 0.228 0.000 0.944 123 L HN 0.234 nan 8.230 nan 0.000 0.451 124 K N 1.624 122.068 120.400 0.074 0.000 2.972 124 K HA -0.084 4.237 4.320 0.001 0.000 0.257 124 K C 0.396 177.025 176.600 0.048 0.000 1.118 124 K CA 0.126 56.439 56.287 0.042 0.000 1.142 124 K CB -0.330 32.188 32.500 0.029 0.000 1.252 124 K HN 0.198 nan 8.250 nan 0.000 0.266 125 N N -0.834 117.896 118.700 0.051 0.000 2.503 125 N HA -0.100 4.640 4.740 0.001 0.000 0.148 125 N C -1.073 174.466 175.510 0.049 0.000 1.644 125 N CA 0.555 53.636 53.050 0.052 0.000 3.211 125 N CB -0.651 37.877 38.487 0.068 0.000 1.485 125 N HN 0.259 nan 8.380 nan 0.000 1.113 126 A N 1.425 124.284 122.820 0.065 0.000 2.807 126 A HA 0.362 4.682 4.320 0.001 0.000 0.307 126 A C 0.164 177.776 177.584 0.046 0.000 1.532 126 A CA -0.149 51.915 52.037 0.046 0.000 1.215 126 A CB -0.930 18.160 19.000 0.152 0.000 1.127 126 A HN 0.299 nan 8.150 nan 0.000 0.543 127 N N 2.539 121.249 118.700 0.017 0.000 2.400 127 N HA 0.129 4.870 4.740 0.001 0.000 0.267 127 N C 0.895 176.429 175.510 0.041 0.000 1.208 127 N CA -0.198 52.870 53.050 0.030 0.000 0.951 127 N CB 0.353 38.852 38.487 0.019 0.000 1.227 127 N HN 0.759 nan 8.380 nan 0.000 0.488 128 I N 0.982 121.610 120.570 0.097 0.000 3.340 128 I HA -0.010 4.160 4.170 0.001 0.000 0.319 128 I C 0.588 176.745 176.117 0.067 0.000 1.092 128 I CA -0.023 61.343 61.300 0.111 0.000 1.258 128 I CB -0.661 37.528 38.000 0.315 0.000 1.005 128 I HN 0.156 nan 8.210 nan 0.000 0.582 129 V N 3.066 123.002 119.914 0.037 0.000 2.486 129 V HA -0.115 4.005 4.120 0.001 0.000 0.290 129 V C 0.088 176.165 176.094 -0.029 0.000 0.991 129 V CA 0.619 62.938 62.300 0.031 0.000 1.142 129 V CB -0.289 31.541 31.823 0.010 0.000 0.926 129 V HN 0.506 nan 8.190 nan 0.000 0.472 130 D N 6.965 127.357 120.400 -0.012 0.000 2.389 130 D HA 0.559 5.199 4.640 0.001 0.000 0.247 130 D C -0.209 176.087 176.300 -0.007 0.000 1.128 130 D CA 0.589 54.543 54.000 -0.076 0.000 0.884 130 D CB 0.719 41.490 40.800 -0.049 0.000 1.194 130 D HN 0.573 nan 8.370 nan 0.000 0.441 131 I N 3.145 123.723 120.570 0.014 0.000 2.685 131 I HA 0.205 4.375 4.170 0.001 0.000 0.289 131 I C -2.290 173.921 176.117 0.156 0.000 1.292 131 I CA -1.922 59.410 61.300 0.055 0.000 1.050 131 I CB 2.479 40.501 38.000 0.037 0.000 1.301 131 I HN 0.199 nan 8.210 nan 0.000 0.425 132 P HA 0.051 nan 4.420 nan 0.000 0.272 132 P C 0.097 177.348 177.300 -0.082 0.000 1.248 132 P CA 0.020 63.100 63.100 -0.033 0.000 0.799 132 P CB 1.775 33.416 31.700 -0.097 0.000 0.997 133 I N -2.048 118.233 120.570 -0.483 0.000 4.557 133 I HA 0.187 4.357 4.170 0.001 0.000 0.333 133 I C -0.332 175.549 176.117 -0.394 0.000 1.332 133 I CA 0.239 61.191 61.300 -0.580 0.000 1.240 133 I CB 0.403 37.497 38.000 -1.510 0.000 1.312 133 I HN 0.424 nan 8.210 nan 0.000 0.457 134 S N 0.767 116.265 115.700 -0.337 0.000 2.675 134 S HA 0.377 4.847 4.470 0.001 0.000 0.297 134 S C -0.588 173.903 174.600 -0.181 0.000 1.035 134 S CA -0.350 57.726 58.200 -0.205 0.000 0.852 134 S CB 0.832 63.942 63.200 -0.150 0.000 1.051 134 S HN 0.278 nan 8.310 nan 0.000 0.451 135 E N 1.885 122.026 120.200 -0.098 0.000 3.562 135 E HA -0.231 4.120 4.350 0.001 0.000 0.277 135 E C -0.347 176.202 176.600 -0.085 0.000 1.503 135 E CA 1.648 58.006 56.400 -0.070 0.000 2.178 135 E CB -0.969 28.704 29.700 -0.044 0.000 2.019 135 E HN 0.991 nan 8.360 nan 0.000 0.466 136 N N 0.873 119.532 118.700 -0.070 0.000 2.642 136 N HA 0.322 5.062 4.740 0.001 0.000 0.308 136 N C -0.682 174.789 175.510 -0.066 0.000 1.914 136 N CA -0.177 52.836 53.050 -0.063 0.000 0.893 136 N CB 0.163 38.628 38.487 -0.037 0.000 1.322 136 N HN 0.136 nan 8.380 nan 0.000 0.490 137 I N 1.550 122.054 120.570 -0.110 0.000 2.460 137 I HA 0.354 4.524 4.170 0.001 0.000 0.277 137 I C -1.725 174.317 176.117 -0.126 0.000 1.057 137 I CA -1.891 59.345 61.300 -0.106 0.000 1.179 137 I CB 0.852 38.780 38.000 -0.120 0.000 1.329 137 I HN 0.045 nan 8.210 nan 0.000 0.478 138 P HA 0.023 nan 4.420 nan 0.000 0.283 138 P C -0.023 177.281 177.300 0.008 0.000 1.388 138 P CA 0.257 63.350 63.100 -0.012 0.000 0.977 138 P CB 0.462 32.178 31.700 0.027 0.000 1.287 139 N N -2.282 116.455 118.700 0.062 0.000 3.040 139 N HA 0.443 5.183 4.740 0.001 0.000 0.339 139 N C -0.799 174.807 175.510 0.160 0.000 1.387 139 N CA -0.655 52.452 53.050 0.095 0.000 0.745 139 N CB 0.614 39.118 38.487 0.029 0.000 1.237 139 N HN 0.298 nan 8.380 nan 0.000 0.565 140 T N -0.923 113.766 114.554 0.224 0.000 2.930 140 T HA 0.185 4.535 4.350 0.001 0.000 0.290 140 T C 1.066 175.997 174.700 0.385 0.000 1.052 140 T CA -0.659 61.600 62.100 0.265 0.000 1.017 140 T CB 1.564 70.564 68.868 0.219 0.000 1.137 140 T HN 0.657 nan 8.240 nan 0.000 0.511 141 T N -0.519 114.223 114.554 0.314 0.000 3.113 141 T HA 0.062 4.412 4.350 0.001 0.000 0.263 141 T C 0.862 175.888 174.700 0.543 0.000 1.143 141 T CA -0.044 62.252 62.100 0.327 0.000 1.090 141 T CB -0.591 68.402 68.868 0.208 0.000 0.922 141 T HN 0.272 nan 8.240 nan 0.000 0.521 142 L N 4.214 125.720 121.223 0.470 0.000 2.720 142 L HA 0.017 4.358 4.340 0.001 0.000 0.289 142 L C 0.643 177.773 176.870 0.434 0.000 1.232 142 L CA 0.852 55.949 54.840 0.428 0.000 0.915 142 L CB -0.009 42.249 42.059 0.332 0.000 1.184 142 L HN 0.531 nan 8.230 nan 0.000 0.491 143 H N 2.892 122.057 119.070 0.159 0.000 2.621 143 H HA 0.493 5.049 4.556 0.000 0.000 0.360 143 H C -1.286 174.126 175.328 0.141 0.000 1.163 143 H CA -1.166 54.741 56.048 -0.236 0.000 1.194 143 H CB 0.700 30.079 29.762 -0.638 0.000 1.649 143 H HN 0.479 nan 8.280 nan 0.000 0.532 144 W N 1.977 123.243 121.300 -0.056 0.000 2.475 144 W HA 0.389 5.049 4.660 0.000 0.000 0.317 144 W C 0.093 176.656 176.519 0.074 0.000 1.046 144 W CA -1.606 55.764 57.345 0.041 0.000 1.215 144 W CB 0.929 30.497 29.460 0.181 0.000 1.335 144 W HN 0.527 nan 8.180 nan 0.000 0.471 145 M N 4.746 124.558 119.600 0.354 0.000 2.725 145 M HA 0.346 4.827 4.480 0.001 0.000 0.322 145 M C -1.369 175.066 176.300 0.224 0.000 1.393 145 M CA 0.276 55.742 55.300 0.276 0.000 1.452 145 M CB -0.368 32.455 32.600 0.372 0.000 1.242 145 M HN 0.355 nan 8.290 nan 0.000 0.487 146 I N 2.310 122.922 120.570 0.071 0.000 2.354 146 I HA 0.431 4.601 4.170 0.001 0.000 0.292 146 I C -0.078 175.842 176.117 -0.327 0.000 0.989 146 I CA -0.395 60.838 61.300 -0.112 0.000 1.188 146 I CB 1.909 39.932 38.000 0.038 0.000 1.342 146 I HN 0.520 nan 8.210 nan 0.000 0.457 147 S N 3.921 119.249 115.700 -0.620 0.000 2.588 147 S HA 0.667 5.137 4.470 0.001 0.000 0.275 147 S C -1.603 172.756 174.600 -0.400 0.000 1.130 147 S CA -0.601 57.270 58.200 -0.549 0.000 0.855 147 S CB 1.725 64.438 63.200 -0.811 0.000 1.116 147 S HN 0.790 nan 8.310 nan 0.000 0.472 148 D N 0.457 120.695 120.400 -0.271 0.000 2.798 148 D HA 0.276 4.917 4.640 0.001 0.000 0.308 148 D C 1.140 177.286 176.300 -0.258 0.000 1.187 148 D CA -0.568 53.301 54.000 -0.217 0.000 1.033 148 D CB -0.433 40.258 40.800 -0.183 0.000 1.445 148 D HN 0.506 nan 8.370 nan 0.000 0.550 149 I N -2.227 118.203 120.570 -0.234 0.000 3.083 149 I HA -0.014 4.156 4.170 0.001 0.000 0.273 149 I C 1.395 177.205 176.117 -0.512 0.000 1.297 149 I CA 1.348 62.463 61.300 -0.308 0.000 1.452 149 I CB -0.814 37.120 38.000 -0.110 0.000 1.078 149 I HN 0.442 nan 8.210 nan 0.000 0.484 150 T N -2.141 112.193 114.554 -0.368 0.000 3.088 150 T HA 0.321 4.672 4.350 0.001 0.000 0.259 150 T C 1.662 176.172 174.700 -0.317 0.000 1.122 150 T CA 0.597 62.534 62.100 -0.272 0.000 1.095 150 T CB 0.057 68.840 68.868 -0.142 0.000 0.930 150 T HN 0.717 nan 8.240 nan 0.000 0.508 151 G N 1.150 109.658 108.800 -0.486 0.000 2.175 151 G HA2 -0.193 3.768 3.960 0.001 0.000 0.244 151 G HA3 -0.193 3.768 3.960 0.001 0.000 0.244 151 G C 0.007 174.868 174.900 -0.065 0.000 0.982 151 G CA -0.118 44.858 45.100 -0.207 0.000 0.641 151 G HN 0.585 nan 8.290 nan 0.000 0.527 152 K N 0.984 121.322 120.400 -0.103 0.000 2.143 152 K HA 0.689 5.009 4.320 0.001 0.000 0.272 152 K C -0.209 176.343 176.600 -0.081 0.000 1.001 152 K CA -0.147 56.105 56.287 -0.059 0.000 0.915 152 K CB 1.678 34.146 32.500 -0.054 0.000 1.047 152 K HN 0.181 nan 8.250 nan 0.000 0.458 153 S N 1.909 117.581 115.700 -0.046 0.000 2.542 153 S HA 0.671 5.141 4.470 0.001 0.000 0.293 153 S C -0.082 174.497 174.600 -0.036 0.000 1.089 153 S CA -0.917 57.243 58.200 -0.065 0.000 0.961 153 S CB 1.283 64.466 63.200 -0.029 0.000 1.062 153 S HN 0.602 nan 8.310 nan 0.000 0.483 154 I N -1.339 119.206 120.570 -0.043 0.000 2.892 154 I HA 0.884 5.054 4.170 0.001 0.000 0.306 154 I C -1.312 174.785 176.117 -0.034 0.000 1.078 154 I CA -1.213 60.074 61.300 -0.021 0.000 1.032 154 I CB 1.827 39.833 38.000 0.010 0.000 1.229 154 I HN 0.293 nan 8.210 nan 0.000 0.435 155 V N 4.185 124.051 119.914 -0.080 0.000 2.540 155 V HA 0.470 4.590 4.120 0.001 0.000 0.302 155 V C -0.247 175.840 176.094 -0.012 0.000 1.035 155 V CA -0.637 61.598 62.300 -0.109 0.000 0.873 155 V CB 1.906 33.430 31.823 -0.497 0.000 0.992 155 V HN 0.561 nan 8.190 nan 0.000 0.428 156 V N 4.638 124.503 119.914 -0.083 0.000 2.384 156 V HA 0.543 4.663 4.120 0.001 0.000 0.287 156 V C -0.323 175.372 176.094 -0.665 0.000 1.020 156 V CA -0.481 61.614 62.300 -0.342 0.000 0.850 156 V CB 1.545 33.161 31.823 -0.345 0.000 0.987 156 V HN 0.962 nan 8.190 nan 0.000 0.436 157 E N 3.390 123.316 120.200 -0.457 0.000 2.260 157 E HA 0.369 4.720 4.350 0.001 0.000 0.266 157 E C -1.068 175.398 176.600 -0.223 0.000 0.887 157 E CA -0.564 55.605 56.400 -0.386 0.000 0.777 157 E CB 2.687 32.288 29.700 -0.165 0.000 1.205 157 E HN 0.687 nan 8.360 nan 0.000 0.414 158 Q N 2.649 122.335 119.800 -0.191 0.000 2.331 158 Q HA 0.276 4.617 4.340 0.001 0.000 0.257 158 Q C -0.477 175.531 176.000 0.015 0.000 0.957 158 Q CA -0.283 55.474 55.803 -0.077 0.000 0.923 158 Q CB 0.922 29.630 28.738 -0.051 0.000 1.212 158 Q HN 0.647 nan 8.270 nan 0.000 0.443 159 T N -0.173 114.400 114.554 0.032 0.000 2.922 159 T HA 0.302 4.652 4.350 0.001 0.000 0.281 159 T C 0.931 175.637 174.700 0.010 0.000 1.005 159 T CA -0.469 61.659 62.100 0.047 0.000 0.982 159 T CB 0.960 69.881 68.868 0.089 0.000 1.158 159 T HN 0.724 nan 8.240 nan 0.000 0.566 160 K N 0.317 120.721 120.400 0.007 0.000 2.152 160 K HA -0.185 4.136 4.320 0.001 0.000 0.206 160 K C 1.766 178.370 176.600 0.008 0.000 1.048 160 K CA 1.889 58.175 56.287 -0.000 0.000 0.933 160 K CB -0.356 32.142 32.500 -0.003 0.000 0.721 160 K HN 0.847 nan 8.250 nan 0.000 0.447 161 E N 1.734 121.942 120.200 0.014 0.000 2.075 161 E HA -0.022 4.328 4.350 0.001 0.000 0.190 161 E C 0.393 176.997 176.600 0.005 0.000 0.969 161 E CA 0.337 56.744 56.400 0.012 0.000 0.815 161 E CB -0.058 29.652 29.700 0.017 0.000 0.776 161 E HN 0.431 nan 8.360 nan 0.000 0.457 162 K N -0.296 120.104 120.400 0.001 0.000 2.615 162 K HA 0.408 4.729 4.320 0.001 0.000 0.291 162 K C -1.571 175.009 176.600 -0.033 0.000 1.017 162 K CA -0.983 55.296 56.287 -0.014 0.000 0.882 162 K CB 1.143 33.630 32.500 -0.022 0.000 1.522 162 K HN 0.001 nan 8.250 nan 0.000 0.412 163 L N 2.111 123.306 121.223 -0.047 0.000 2.342 163 L HA 0.326 4.666 4.340 0.001 0.000 0.285 163 L C -1.256 175.530 176.870 -0.140 0.000 1.095 163 L CA 0.237 55.026 54.840 -0.086 0.000 0.843 163 L CB -0.384 41.645 42.059 -0.050 0.000 1.201 163 L HN 0.635 nan 8.230 nan 0.000 0.445 164 N N 3.378 121.953 118.700 -0.208 0.000 2.472 164 N HA 0.486 5.227 4.740 0.001 0.000 0.277 164 N C -1.231 173.997 175.510 -0.470 0.000 1.081 164 N CA -0.569 52.240 53.050 -0.402 0.000 0.973 164 N CB 1.650 39.833 38.487 -0.506 0.000 1.105 164 N HN 0.335 nan 8.380 nan 0.000 0.470 165 V N 3.467 123.081 119.914 -0.498 0.000 2.376 165 V HA 0.379 4.499 4.120 0.001 0.000 0.287 165 V C -0.916 174.953 176.094 -0.376 0.000 1.015 165 V CA -0.664 61.445 62.300 -0.318 0.000 0.834 165 V CB -0.109 31.641 31.823 -0.121 0.000 1.001 165 V HN 0.521 nan 8.190 nan 0.000 0.428 166 F N 1.787 121.716 119.950 -0.035 0.000 2.421 166 F HA 0.485 5.013 4.527 0.001 0.000 0.337 166 F C 0.726 176.514 175.800 -0.019 0.000 1.105 166 F CA -0.846 57.164 58.000 0.016 0.000 1.049 166 F CB 0.921 39.976 39.000 0.092 0.000 1.139 166 F HN 0.384 nan 8.300 nan 0.000 0.479 167 D N 1.799 122.333 120.400 0.224 0.000 2.425 167 D HA -0.017 4.623 4.640 0.001 0.000 0.247 167 D C -0.198 176.230 176.300 0.212 0.000 1.147 167 D CA 0.262 54.355 54.000 0.154 0.000 0.879 167 D CB 0.541 41.420 40.800 0.131 0.000 1.179 167 D HN 0.309 nan 8.370 nan 0.000 0.456 168 N N 2.073 120.845 118.700 0.120 0.000 2.609 168 N HA 0.099 4.839 4.740 0.001 0.000 0.234 168 N C -0.310 175.305 175.510 0.176 0.000 1.001 168 N CA -0.294 52.859 53.050 0.171 0.000 0.926 168 N CB 0.001 38.482 38.487 -0.010 0.000 1.130 168 N HN 0.225 nan 8.380 nan 0.000 0.510 169 N N 2.710 121.538 118.700 0.213 0.000 2.336 169 N HA 0.118 4.859 4.740 0.001 0.000 0.189 169 N C 1.054 176.628 175.510 0.106 0.000 1.113 169 N CA 0.002 53.130 53.050 0.130 0.000 0.858 169 N CB 0.619 39.169 38.487 0.106 0.000 0.970 169 N HN 0.498 nan 8.380 nan 0.000 0.471 170 I N -1.007 119.655 120.570 0.153 0.000 2.731 170 I HA 0.192 4.362 4.170 0.001 0.000 0.260 170 I C 1.689 177.814 176.117 0.015 0.000 1.138 170 I CA 0.781 62.122 61.300 0.068 0.000 1.461 170 I CB -1.217 36.848 38.000 0.108 0.000 1.128 170 I HN 0.181 nan 8.210 nan 0.000 0.438 171 G N 1.981 110.820 108.800 0.065 0.000 2.141 171 G HA2 -0.164 3.797 3.960 0.001 0.000 0.242 171 G HA3 -0.164 3.797 3.960 0.001 0.000 0.242 171 G C 0.307 175.211 174.900 0.006 0.000 0.982 171 G CA 0.374 45.501 45.100 0.046 0.000 0.662 171 G HN 0.544 nan 8.290 nan 0.000 0.527 172 V N -3.257 116.632 119.914 -0.042 0.000 3.181 172 V HA 0.982 5.103 4.120 0.001 0.000 0.308 172 V C -0.747 175.307 176.094 -0.066 0.000 1.214 172 V CA -1.209 60.997 62.300 -0.156 0.000 1.053 172 V CB 2.295 33.865 31.823 -0.422 0.000 1.069 172 V HN 1.201 nan 8.190 nan 0.000 0.441 173 L N 1.450 122.648 121.223 -0.042 0.000 2.556 173 L HA 0.873 5.213 4.340 0.001 0.000 0.257 173 L C 0.227 177.204 176.870 0.178 0.000 0.955 173 L CA 0.961 55.917 54.840 0.194 0.000 0.850 173 L CB 2.215 44.413 42.059 0.233 0.000 1.398 173 L HN 1.312 nan 8.230 nan 0.000 0.412 174 T N 0.187 114.934 114.554 0.323 0.000 1.594 174 T HA 0.612 4.962 4.350 0.001 0.000 0.179 174 T C 0.234 175.206 174.700 0.454 0.000 0.686 174 T CA 0.077 62.347 62.100 0.284 0.000 1.183 174 T CB 0.375 69.371 68.868 0.213 0.000 3.378 174 T HN 0.593 nan 8.240 nan 0.000 0.412 175 N N 0.092 118.948 118.700 0.260 0.000 3.384 175 N HA 0.567 5.308 4.740 0.001 0.000 0.352 175 N C -0.959 174.654 175.510 0.170 0.000 1.466 175 N CA -0.839 52.311 53.050 0.166 0.000 0.629 175 N CB 0.484 39.127 38.487 0.260 0.000 1.810 175 N HN 0.454 nan 8.380 nan 0.000 0.575 176 S N 1.695 117.512 115.700 0.194 0.000 2.576 176 S HA 0.267 4.737 4.470 0.001 0.000 0.276 176 S C -2.151 172.504 174.600 0.092 0.000 1.339 176 S CA -0.701 57.597 58.200 0.162 0.000 1.039 176 S CB 0.627 63.815 63.200 -0.020 0.000 0.902 176 S HN 0.296 nan 8.310 nan 0.000 0.516 177 P HA 0.232 nan 4.420 nan 0.000 0.323 177 P C 0.004 177.282 177.300 -0.036 0.000 1.309 177 P CA -0.569 62.319 63.100 -0.353 0.000 0.739 177 P CB -0.399 30.690 31.700 -1.018 0.000 1.454 178 T N -3.129 111.323 114.554 -0.170 0.000 2.855 178 T HA -0.002 4.348 4.350 0.001 0.000 0.314 178 T C 0.963 175.718 174.700 0.091 0.000 1.077 178 T CA -0.128 62.047 62.100 0.125 0.000 1.095 178 T CB -0.384 68.504 68.868 0.035 0.000 0.987 178 T HN 0.200 nan 8.240 nan 0.000 0.546 179 F N 2.074 121.917 119.950 -0.179 0.000 2.126 179 F HA -0.113 4.414 4.527 0.000 0.000 0.299 179 F C 2.281 177.849 175.800 -0.386 0.000 1.096 179 F CA 2.227 60.039 58.000 -0.313 0.000 1.255 179 F CB -0.533 38.095 39.000 -0.620 0.000 0.997 179 F HN 0.824 nan 8.300 nan 0.000 0.479 180 D N -1.197 118.867 120.400 -0.559 0.000 2.178 180 D HA -0.323 4.318 4.640 0.001 0.000 0.201 180 D C 2.205 178.314 176.300 -0.318 0.000 0.980 180 D CA 1.332 55.078 54.000 -0.423 0.000 0.842 180 D CB -1.619 39.067 40.800 -0.190 0.000 0.948 180 D HN 0.574 nan 8.370 nan 0.000 0.472 181 W N 1.747 122.790 121.300 -0.428 0.000 2.355 181 W HA -0.190 4.470 4.660 0.000 0.000 0.309 181 W C 2.579 178.777 176.519 -0.535 0.000 1.206 181 W CA 1.924 58.996 57.345 -0.456 0.000 1.284 181 W CB -0.265 28.876 29.460 -0.531 0.000 1.145 181 W HN -0.002 nan 8.180 nan 0.000 0.502 182 H N -0.800 118.137 119.070 -0.222 0.000 2.387 182 H HA -0.150 4.407 4.556 0.001 0.000 0.299 182 H C 2.255 177.152 175.328 -0.717 0.000 1.090 182 H CA 2.082 57.741 56.048 -0.648 0.000 1.332 182 H CB -0.906 27.934 29.762 -1.536 0.000 1.386 182 H HN 0.122 nan 8.280 nan 0.000 0.516 183 V N 1.175 120.739 119.914 -0.583 0.000 2.343 183 V HA -0.221 3.900 4.120 0.001 0.000 0.247 183 V C 2.836 178.750 176.094 -0.299 0.000 1.051 183 V CA 1.531 63.583 62.300 -0.413 0.000 1.036 183 V CB -0.974 30.547 31.823 -0.503 0.000 0.654 183 V HN 0.449 nan 8.190 nan 0.000 0.451 184 A N 0.344 122.938 122.820 -0.376 0.000 1.969 184 A HA -0.245 4.076 4.320 0.001 0.000 0.218 184 A C 2.057 179.410 177.584 -0.385 0.000 1.169 184 A CA 2.053 53.880 52.037 -0.351 0.000 0.635 184 A CB -0.793 17.971 19.000 -0.394 0.000 0.810 184 A HN 0.584 nan 8.150 nan 0.000 0.445 185 N N 0.162 118.531 118.700 -0.552 0.000 2.244 185 N HA -0.067 4.673 4.740 0.001 0.000 0.183 185 N C 1.452 176.943 175.510 -0.031 0.000 1.016 185 N CA 1.153 53.923 53.050 -0.467 0.000 0.866 185 N CB -0.468 37.579 38.487 -0.734 0.000 0.980 185 N HN 0.494 nan 8.380 nan 0.000 0.430 186 L N 0.157 121.397 121.223 0.029 0.000 2.127 186 L HA -0.168 4.172 4.340 0.001 0.000 0.211 186 L C 1.550 178.566 176.870 0.245 0.000 1.089 186 L CA 0.813 55.796 54.840 0.237 0.000 0.757 186 L CB -0.507 41.620 42.059 0.113 0.000 0.899 186 L HN 0.239 nan 8.230 nan 0.000 0.434 187 N N -0.434 118.297 118.700 0.052 0.000 2.364 187 N HA -0.167 4.573 4.740 0.001 0.000 0.183 187 N C 1.779 177.270 175.510 -0.033 0.000 1.022 187 N CA 0.772 53.828 53.050 0.010 0.000 0.883 187 N CB -0.144 38.304 38.487 -0.065 0.000 0.965 187 N HN 0.373 nan 8.380 nan 0.000 0.438 188 Q N -0.402 119.337 119.800 -0.101 0.000 2.364 188 Q HA -0.027 4.313 4.340 0.001 0.000 0.207 188 Q C 0.374 176.073 176.000 -0.501 0.000 0.970 188 Q CA 0.831 56.423 55.803 -0.351 0.000 0.888 188 Q CB -0.015 28.394 28.738 -0.549 0.000 0.951 188 Q HN 0.567 nan 8.270 nan 0.000 0.469 189 Y N -0.772 119.537 120.300 0.014 0.000 2.681 189 Y HA 0.071 4.621 4.550 0.001 0.000 0.267 189 Y C 1.690 177.557 175.900 -0.055 0.000 1.166 189 Y CA -0.359 57.705 58.100 -0.060 0.000 1.209 189 Y CB 0.167 38.556 38.460 -0.120 0.000 1.161 189 Y HN -0.093 nan 8.280 nan 0.000 0.534 190 V N -2.763 117.212 119.914 0.101 0.000 2.867 190 V HA -0.107 4.013 4.120 0.001 0.000 0.260 190 V C 1.889 177.981 176.094 -0.003 0.000 1.099 190 V CA 2.073 64.425 62.300 0.086 0.000 1.122 190 V CB -0.901 30.952 31.823 0.049 0.000 0.708 190 V HN 0.423 nan 8.190 nan 0.000 0.490 191 G N -0.011 108.759 108.800 -0.049 0.000 2.920 191 G HA2 0.212 4.172 3.960 0.001 0.000 0.208 191 G HA3 0.212 4.172 3.960 0.001 0.000 0.208 191 G C 0.590 175.423 174.900 -0.111 0.000 1.159 191 G CA -0.343 44.714 45.100 -0.072 0.000 0.784 191 G HN 0.519 nan 8.290 nan 0.000 0.535 192 L N 0.626 121.743 121.223 -0.176 0.000 2.456 192 L HA 0.348 4.688 4.340 0.001 0.000 0.272 192 L C 0.486 177.168 176.870 -0.313 0.000 1.189 192 L CA 0.090 54.768 54.840 -0.271 0.000 0.846 192 L CB 0.660 42.417 42.059 -0.503 0.000 1.111 192 L HN 0.069 nan 8.230 nan 0.000 0.475 193 R N 1.756 122.090 120.500 -0.277 0.000 2.575 193 R HA 0.245 4.585 4.340 0.001 0.000 0.293 193 R C -0.459 175.718 176.300 -0.205 0.000 0.983 193 R CA -0.692 55.233 56.100 -0.291 0.000 0.887 193 R CB 1.541 31.764 30.300 -0.130 0.000 1.184 193 R HN 0.387 nan 8.270 nan 0.000 0.445 194 Y N -0.361 119.947 120.300 0.014 0.000 2.457 194 Y HA 0.063 4.613 4.550 0.001 0.000 0.292 194 Y C 0.533 176.438 175.900 0.008 0.000 1.125 194 Y CA -0.001 58.107 58.100 0.013 0.000 1.254 194 Y CB -0.033 38.445 38.460 0.030 0.000 1.012 194 Y HN 0.325 nan 8.280 nan 0.000 0.555 195 N N 1.421 120.188 118.700 0.112 0.000 2.518 195 N HA 0.073 4.814 4.740 0.001 0.000 0.283 195 N C -0.137 175.399 175.510 0.043 0.000 1.119 195 N CA -0.436 52.658 53.050 0.072 0.000 0.983 195 N CB 0.753 39.272 38.487 0.052 0.000 1.139 195 N HN 0.100 nan 8.380 nan 0.000 0.465 196 Q N 0.861 120.685 119.800 0.039 0.000 2.286 196 Q HA 0.079 4.419 4.340 0.001 0.000 0.290 196 Q C -1.086 174.930 176.000 0.027 0.000 1.049 196 Q CA 0.207 56.028 55.803 0.030 0.000 0.923 196 Q CB 0.380 29.134 28.738 0.026 0.000 1.183 196 Q HN 0.341 nan 8.270 nan 0.000 0.383 197 V N 8.851 128.782 119.914 0.028 0.000 2.318 197 V HA 0.226 4.347 4.120 0.001 0.000 0.271 197 V C -1.701 174.419 176.094 0.043 0.000 1.030 197 V CA -1.135 61.188 62.300 0.038 0.000 0.844 197 V CB 0.989 32.842 31.823 0.050 0.000 1.015 197 V HN 0.909 nan 8.190 nan 0.000 0.460 198 P HA 0.042 nan 4.420 nan 0.000 0.222 198 P C 0.266 177.595 177.300 0.048 0.000 1.157 198 P CA 0.727 63.849 63.100 0.035 0.000 0.816 198 P CB 0.568 32.283 31.700 0.025 0.000 0.813 199 E N -1.585 118.654 120.200 0.065 0.000 2.433 199 E HA 0.529 4.880 4.350 0.001 0.000 0.278 199 E C -1.799 174.895 176.600 0.156 0.000 0.976 199 E CA -1.025 55.428 56.400 0.088 0.000 0.793 199 E CB 1.552 31.280 29.700 0.048 0.000 1.311 199 E HN -0.084 nan 8.360 nan 0.000 0.460 200 F N 1.133 121.079 119.950 -0.007 0.000 2.607 200 F HA 0.343 4.870 4.527 0.000 0.000 0.322 200 F C -1.106 174.690 175.800 -0.007 0.000 1.176 200 F CA -0.745 57.250 58.000 -0.008 0.000 0.977 200 F CB 1.955 40.950 39.000 -0.009 0.000 1.242 200 F HN 0.475 nan 8.300 nan 0.000 0.465 201 K N 6.781 127.074 120.400 -0.178 0.000 2.250 201 K HA 0.314 4.634 4.320 0.001 0.000 0.285 201 K C -0.855 175.758 176.600 0.022 0.000 1.097 201 K CA -0.466 55.785 56.287 -0.060 0.000 0.913 201 K CB 0.531 32.959 32.500 -0.120 0.000 1.179 201 K HN 0.734 nan 8.250 nan 0.000 0.462 202 L N 6.117 127.474 121.223 0.223 0.000 2.536 202 L HA 0.214 4.554 4.340 0.001 0.000 0.242 202 L C 0.713 177.652 176.870 0.114 0.000 1.280 202 L CA 0.836 55.831 54.840 0.259 0.000 1.221 202 L CB -0.158 42.047 42.059 0.244 0.000 1.449 202 L HN 1.024 nan 8.230 nan 0.000 0.405 203 G N 1.721 110.559 108.800 0.064 0.000 2.677 203 G HA2 -0.414 3.547 3.960 0.001 0.000 0.321 203 G HA3 -0.414 3.547 3.960 0.001 0.000 0.321 203 G C 0.793 175.708 174.900 0.024 0.000 1.181 203 G CA 0.499 45.619 45.100 0.032 0.000 0.965 203 G HN 0.447 nan 8.290 nan 0.000 0.548 204 D N 1.417 121.832 120.400 0.025 0.000 2.340 204 D HA 0.203 4.843 4.640 0.001 0.000 0.220 204 D C 1.192 177.507 176.300 0.024 0.000 1.039 204 D CA 0.979 54.991 54.000 0.019 0.000 0.866 204 D CB 0.467 41.276 40.800 0.015 0.000 0.913 204 D HN 0.418 nan 8.370 nan 0.000 0.523 205 Q N 0.319 120.142 119.800 0.038 0.000 2.322 205 Q HA 0.294 4.634 4.340 0.001 0.000 0.265 205 Q C -1.041 174.995 176.000 0.059 0.000 0.985 205 Q CA -0.409 55.419 55.803 0.042 0.000 0.849 205 Q CB 1.407 30.171 28.738 0.043 0.000 1.274 205 Q HN -0.306 nan 8.270 nan 0.000 0.449 206 S N 4.524 120.252 115.700 0.046 0.000 2.439 206 S HA 0.414 4.885 4.470 0.001 0.000 0.282 206 S C -0.520 174.119 174.600 0.065 0.000 1.170 206 S CA -0.497 57.735 58.200 0.054 0.000 1.054 206 S CB 0.076 63.296 63.200 0.033 0.000 0.956 206 S HN 0.573 nan 8.310 nan 0.000 0.490 207 L N 4.322 125.607 121.223 0.104 0.000 2.272 207 L HA 0.500 4.840 4.340 0.001 0.000 0.289 207 L C 0.333 177.255 176.870 0.087 0.000 1.032 207 L CA -0.557 54.339 54.840 0.093 0.000 0.810 207 L CB 1.210 43.336 42.059 0.113 0.000 1.205 207 L HN 0.588 nan 8.230 nan 0.000 0.422 208 T N -0.191 114.393 114.554 0.051 0.000 2.824 208 T HA 0.677 5.027 4.350 0.001 0.000 0.282 208 T C 0.015 174.733 174.700 0.030 0.000 0.993 208 T CA -0.828 61.297 62.100 0.042 0.000 0.967 208 T CB 1.930 70.816 68.868 0.030 0.000 0.960 208 T HN 0.623 nan 8.240 nan 0.000 0.441 209 A N 3.102 125.940 122.820 0.030 0.000 2.567 209 A HA 0.348 4.669 4.320 0.001 0.000 0.240 209 A C 1.294 178.886 177.584 0.013 0.000 1.053 209 A CA -0.360 51.688 52.037 0.019 0.000 0.755 209 A CB -0.416 18.597 19.000 0.021 0.000 0.978 209 A HN 0.973 nan 8.150 nan 0.000 0.507 210 L N 2.361 123.588 121.223 0.007 0.000 2.179 210 L HA 0.225 4.566 4.340 0.001 0.000 0.208 210 L C 1.419 178.293 176.870 0.006 0.000 1.096 210 L CA 1.041 55.885 54.840 0.006 0.000 0.779 210 L CB -0.406 41.654 42.059 0.002 0.000 0.922 210 L HN 0.853 nan 8.230 nan 0.000 0.443 211 G N -2.161 106.643 108.800 0.006 0.000 2.606 211 G HA2 0.338 4.298 3.960 0.001 0.000 0.300 211 G HA3 0.338 4.298 3.960 0.001 0.000 0.300 211 G C -1.538 173.367 174.900 0.008 0.000 1.360 211 G CA -0.627 44.477 45.100 0.007 0.000 0.783 211 G HN -0.269 nan 8.290 nan 0.000 0.484 212 Q N -0.552 119.253 119.800 0.008 0.000 2.421 212 Q HA 0.454 4.795 4.340 0.001 0.000 0.255 212 Q C 1.096 177.103 176.000 0.011 0.000 1.013 212 Q CA 1.237 57.046 55.803 0.011 0.000 0.895 212 Q CB 1.123 29.867 28.738 0.009 0.000 1.271 212 Q HN 1.948 nan 8.270 nan 0.000 0.460 213 G N 0.580 109.390 108.800 0.016 0.000 2.168 213 G HA2 -0.295 3.665 3.960 0.001 0.000 0.197 213 G HA3 -0.295 3.665 3.960 0.001 0.000 0.197 213 G C 0.793 175.699 174.900 0.009 0.000 0.997 213 G CA 0.558 45.667 45.100 0.016 0.000 0.658 213 G HN 0.637 nan 8.290 nan 0.000 0.513 214 T N -1.658 112.901 114.554 0.008 0.000 2.929 214 T HA 0.149 4.499 4.350 0.001 0.000 0.271 214 T C 2.400 177.096 174.700 -0.007 0.000 1.085 214 T CA 1.786 63.886 62.100 -0.000 0.000 1.125 214 T CB -0.333 68.537 68.868 0.004 0.000 0.874 214 T HN 1.201 nan 8.240 nan 0.000 0.494 215 G N 1.085 109.884 108.800 -0.002 0.000 2.471 215 G HA2 0.095 4.055 3.960 0.001 0.000 0.219 215 G HA3 0.095 4.055 3.960 0.001 0.000 0.219 215 G C 1.275 176.147 174.900 -0.047 0.000 1.125 215 G CA 0.215 45.302 45.100 -0.022 0.000 0.775 215 G HN 0.562 nan 8.290 nan 0.000 0.548 216 L N 1.169 122.375 121.223 -0.029 0.000 2.667 216 L HA 0.234 4.574 4.340 0.001 0.000 0.232 216 L C 0.374 177.218 176.870 -0.043 0.000 1.138 216 L CA -0.493 54.319 54.840 -0.047 0.000 0.921 216 L CB 0.670 42.722 42.059 -0.012 0.000 1.180 216 L HN -0.116 nan 8.230 nan 0.000 0.487 217 V N 1.236 121.130 119.914 -0.033 0.000 2.557 217 V HA 0.140 4.261 4.120 0.001 0.000 0.301 217 V C 1.354 177.435 176.094 -0.022 0.000 1.026 217 V CA 1.469 63.753 62.300 -0.028 0.000 1.137 217 V CB 0.374 32.179 31.823 -0.031 0.000 0.917 217 V HN 0.677 nan 8.190 nan 0.000 0.484 218 G N 3.959 112.757 108.800 -0.004 0.000 2.253 218 G HA2 -0.188 3.773 3.960 0.001 0.000 0.209 218 G HA3 -0.188 3.773 3.960 0.001 0.000 0.209 218 G C -0.142 174.808 174.900 0.083 0.000 0.997 218 G CA -0.046 45.075 45.100 0.036 0.000 0.640 218 G HN 0.719 nan 8.290 nan 0.000 0.496 219 L N 4.011 125.235 121.223 0.002 0.000 2.462 219 L HA 0.511 4.851 4.340 0.001 0.000 0.272 219 L C -1.198 175.648 176.870 -0.040 0.000 1.166 219 L CA -1.379 53.421 54.840 -0.067 0.000 0.880 219 L CB 0.061 42.059 42.059 -0.100 0.000 1.142 219 L HN 0.127 nan 8.230 nan 0.000 0.473 220 P HA 0.221 nan 4.420 nan 0.000 0.275 220 P C 0.107 177.361 177.300 -0.076 0.000 1.227 220 P CA -0.320 62.767 63.100 -0.022 0.000 0.781 220 P CB 1.176 32.884 31.700 0.015 0.000 0.906 221 G N 1.609 110.357 108.800 -0.086 0.000 3.159 221 G HA2 0.020 3.980 3.960 0.001 0.000 0.232 221 G HA3 0.020 3.980 3.960 0.001 0.000 0.232 221 G C 0.273 174.992 174.900 -0.303 0.000 1.116 221 G CA -0.230 44.771 45.100 -0.164 0.000 0.767 221 G HN 0.638 nan 8.290 nan 0.000 0.547 222 D N -0.287 119.986 120.400 -0.210 0.000 2.447 222 D HA 0.165 4.805 4.640 0.001 0.000 0.265 222 D C -0.248 175.834 176.300 -0.363 0.000 1.250 222 D CA -0.523 53.353 54.000 -0.207 0.000 1.046 222 D CB 0.740 41.544 40.800 0.006 0.000 1.095 222 D HN 0.027 nan 8.370 nan 0.000 0.555 223 F N -0.713 119.273 119.950 0.059 0.000 2.647 223 F HA 0.103 4.630 4.527 0.000 0.000 0.300 223 F C 1.026 176.869 175.800 0.071 0.000 1.106 223 F CA -0.618 57.420 58.000 0.063 0.000 1.313 223 F CB 0.201 39.235 39.000 0.057 0.000 1.007 223 F HN 0.212 nan 8.300 nan 0.000 0.536 224 T N -2.391 112.271 114.554 0.181 0.000 2.856 224 T HA 0.106 4.456 4.350 0.001 0.000 0.306 224 T C -1.651 173.148 174.700 0.165 0.000 1.062 224 T CA -1.458 60.734 62.100 0.153 0.000 1.083 224 T CB 1.212 70.151 68.868 0.118 0.000 0.984 224 T HN -0.148 nan 8.240 nan 0.000 0.542 225 P HA -0.086 nan 4.420 nan 0.000 0.216 225 P C 1.701 179.169 177.300 0.281 0.000 1.153 225 P CA 1.608 64.832 63.100 0.207 0.000 0.858 225 P CB -0.311 31.512 31.700 0.204 0.000 0.789 226 A N -0.687 122.321 122.820 0.313 0.000 1.877 226 A HA -0.178 4.142 4.320 0.001 0.000 0.216 226 A C 2.372 180.158 177.584 0.336 0.000 1.186 226 A CA 2.273 54.569 52.037 0.433 0.000 0.620 226 A CB -1.539 17.684 19.000 0.371 0.000 0.822 226 A HN 0.134 nan 8.150 nan 0.000 0.443 227 S N -0.491 115.335 115.700 0.209 0.000 2.368 227 S HA -0.137 4.334 4.470 0.001 0.000 0.224 227 S C 2.066 176.717 174.600 0.084 0.000 1.029 227 S CA 1.325 59.591 58.200 0.110 0.000 0.988 227 S CB -0.308 62.919 63.200 0.044 0.000 0.838 227 S HN 0.588 nan 8.310 nan 0.000 0.462 228 R N -0.111 120.453 120.500 0.107 0.000 2.096 228 R HA -0.023 4.317 4.340 0.001 0.000 0.235 228 R C 2.046 178.406 176.300 0.100 0.000 1.127 228 R CA 1.291 57.438 56.100 0.078 0.000 0.968 228 R CB -0.463 29.896 30.300 0.099 0.000 0.861 228 R HN 0.396 nan 8.270 nan 0.000 0.440 229 F N 1.458 121.423 119.950 0.024 0.000 2.095 229 F HA -0.231 4.296 4.527 0.001 0.000 0.298 229 F C 2.039 177.853 175.800 0.023 0.000 1.104 229 F CA 1.534 59.535 58.000 0.003 0.000 1.232 229 F CB -0.098 38.887 39.000 -0.025 0.000 0.987 229 F HN -0.123 nan 8.300 nan 0.000 0.475 230 I N 0.120 120.882 120.570 0.320 0.000 2.127 230 I HA -0.335 3.836 4.170 0.001 0.000 0.241 230 I C 2.557 178.766 176.117 0.153 0.000 1.075 230 I CA 1.449 62.864 61.300 0.191 0.000 1.334 230 I CB -0.576 37.351 38.000 -0.123 0.000 1.040 230 I HN 0.046 nan 8.210 nan 0.000 0.405 231 R N 0.100 120.628 120.500 0.047 0.000 2.080 231 R HA -0.177 4.163 4.340 0.001 0.000 0.236 231 R C 2.397 178.710 176.300 0.023 0.000 1.137 231 R CA 1.768 57.885 56.100 0.028 0.000 0.943 231 R CB -0.977 29.307 30.300 -0.027 0.000 0.846 231 R HN 0.295 nan 8.270 nan 0.000 0.431 232 V N 1.091 120.974 119.914 -0.052 0.000 2.427 232 V HA -0.175 3.945 4.120 0.001 0.000 0.248 232 V C 2.269 178.272 176.094 -0.152 0.000 1.051 232 V CA 1.869 64.096 62.300 -0.122 0.000 1.048 232 V CB -0.384 31.331 31.823 -0.180 0.000 0.666 232 V HN 0.407 nan 8.190 nan 0.000 0.456 233 A N -0.549 122.157 122.820 -0.190 0.000 1.877 233 A HA -0.165 4.155 4.320 0.001 0.000 0.216 233 A C 1.972 179.420 177.584 -0.227 0.000 1.186 233 A CA 2.237 54.116 52.037 -0.263 0.000 0.620 233 A CB -0.834 17.976 19.000 -0.317 0.000 0.822 233 A HN 0.578 nan 8.150 nan 0.000 0.443 234 F N -0.312 119.632 119.950 -0.011 0.000 2.293 234 F HA 0.062 4.589 4.527 0.000 0.000 0.297 234 F C 2.051 177.847 175.800 -0.007 0.000 1.089 234 F CA 0.832 58.882 58.000 0.084 0.000 1.377 234 F CB -0.293 38.797 39.000 0.150 0.000 1.051 234 F HN 0.071 nan 8.300 nan 0.000 0.511 235 L N -0.334 120.944 121.223 0.092 0.000 2.093 235 L HA -0.185 4.156 4.340 0.001 0.000 0.208 235 L C 2.655 179.461 176.870 -0.106 0.000 1.085 235 L CA 1.258 56.074 54.840 -0.040 0.000 0.755 235 L CB -0.554 41.481 42.059 -0.040 0.000 0.904 235 L HN 0.061 nan 8.230 nan 0.000 0.435 236 R N 0.454 120.894 120.500 -0.100 0.000 2.066 236 R HA -0.224 4.116 4.340 0.001 0.000 0.232 236 R C 1.954 178.193 176.300 -0.101 0.000 1.131 236 R CA 2.183 58.218 56.100 -0.108 0.000 0.955 236 R CB -0.264 29.965 30.300 -0.118 0.000 0.851 236 R HN 0.300 nan 8.270 nan 0.000 0.432 237 D N -0.076 120.269 120.400 -0.091 0.000 2.104 237 D HA -0.147 4.493 4.640 0.001 0.000 0.194 237 D C 1.790 178.017 176.300 -0.121 0.000 0.994 237 D CA 1.833 55.801 54.000 -0.052 0.000 0.830 237 D CB -0.069 40.748 40.800 0.028 0.000 0.959 237 D HN 0.384 nan 8.370 nan 0.000 0.452 238 A N 0.106 122.699 122.820 -0.378 0.000 1.902 238 A HA -0.168 4.152 4.320 0.001 0.000 0.217 238 A C 2.331 179.719 177.584 -0.327 0.000 1.181 238 A CA 1.693 53.289 52.037 -0.736 0.000 0.623 238 A CB -0.769 17.474 19.000 -1.261 0.000 0.818 238 A HN 0.438 nan 8.150 nan 0.000 0.443 239 M N -0.682 118.788 119.600 -0.217 0.000 2.132 239 M HA -0.050 4.431 4.480 0.001 0.000 0.263 239 M C 1.905 178.158 176.300 -0.079 0.000 1.065 239 M CA 1.547 56.771 55.300 -0.126 0.000 1.122 239 M CB -0.267 32.277 32.600 -0.094 0.000 1.365 239 M HN 0.442 nan 8.290 nan 0.000 0.411 240 I N 0.080 120.610 120.570 -0.066 0.000 2.226 240 I HA -0.323 3.847 4.170 0.001 0.000 0.245 240 I C 2.249 178.355 176.117 -0.020 0.000 1.100 240 I CA 1.358 62.639 61.300 -0.032 0.000 1.374 240 I CB -0.405 37.584 38.000 -0.018 0.000 1.057 240 I HN 0.260 nan 8.210 nan 0.000 0.413 241 K N 0.725 121.114 120.400 -0.019 0.000 2.025 241 K HA -0.131 4.189 4.320 0.001 0.000 0.207 241 K C 1.687 178.291 176.600 0.007 0.000 1.049 241 K CA 1.889 58.185 56.287 0.015 0.000 0.933 241 K CB -0.202 32.338 32.500 0.066 0.000 0.714 241 K HN 0.414 nan 8.250 nan 0.000 0.438 242 N N -0.328 118.358 118.700 -0.023 0.000 2.409 242 N HA -0.022 4.719 4.740 0.001 0.000 0.174 242 N C -0.138 175.358 175.510 -0.023 0.000 1.037 242 N CA 0.460 53.500 53.050 -0.017 0.000 0.898 242 N CB 0.643 39.112 38.487 -0.030 0.000 1.010 242 N HN 0.055 nan 8.380 nan 0.000 0.445 243 D N -0.009 120.370 120.400 -0.034 0.000 2.940 243 D HA 0.036 4.677 4.640 0.001 0.000 0.366 243 D C 0.393 176.678 176.300 -0.025 0.000 1.446 243 D CA 0.023 54.005 54.000 -0.030 0.000 0.780 243 D CB 0.678 41.453 40.800 -0.042 0.000 1.206 243 D HN 0.093 nan 8.370 nan 0.000 0.454 244 K N 0.830 121.219 120.400 -0.018 0.000 2.113 244 K HA -0.155 4.166 4.320 0.001 0.000 0.208 244 K C 0.790 177.381 176.600 -0.014 0.000 1.047 244 K CA 1.273 57.551 56.287 -0.014 0.000 0.928 244 K CB 0.277 32.772 32.500 -0.007 0.000 0.716 244 K HN 0.052 nan 8.250 nan 0.000 0.446 245 D N -0.497 119.895 120.400 -0.013 0.000 2.340 245 D HA 0.015 4.655 4.640 0.001 0.000 0.220 245 D C 0.823 177.115 176.300 -0.013 0.000 1.039 245 D CA 0.377 54.370 54.000 -0.012 0.000 0.866 245 D CB 0.672 41.466 40.800 -0.009 0.000 0.913 245 D HN 0.098 nan 8.370 nan 0.000 0.523 246 S N 0.068 115.759 115.700 -0.014 0.000 2.512 246 S HA 0.181 4.651 4.470 0.001 0.000 0.216 246 S C 1.043 175.639 174.600 -0.007 0.000 1.006 246 S CA -0.380 57.812 58.200 -0.014 0.000 0.915 246 S CB 1.013 64.201 63.200 -0.020 0.000 0.824 246 S HN 0.180 nan 8.310 nan 0.000 0.497 247 I N 4.367 124.934 120.570 -0.006 0.000 2.662 247 I HA 0.041 4.212 4.170 0.001 0.000 0.285 247 I C -0.004 176.119 176.117 0.010 0.000 1.161 247 I CA 0.081 61.386 61.300 0.008 0.000 1.415 247 I CB 0.134 38.138 38.000 0.006 0.000 1.385 247 I HN 0.272 nan 8.210 nan 0.000 0.552 248 D N 4.781 125.197 120.400 0.027 0.000 2.798 248 D HA 0.161 4.801 4.640 0.001 0.000 0.308 248 D C 0.483 176.807 176.300 0.039 0.000 1.187 248 D CA -0.800 53.208 54.000 0.014 0.000 1.033 248 D CB 0.531 41.330 40.800 -0.003 0.000 1.445 248 D HN 0.198 nan 8.370 nan 0.000 0.550 249 L N -0.050 121.164 121.223 -0.015 0.000 1.997 249 L HA -0.084 4.257 4.340 0.001 0.000 0.216 249 L C 2.016 178.970 176.870 0.140 0.000 1.074 249 L CA 1.720 56.540 54.840 -0.033 0.000 0.763 249 L CB -0.845 41.068 42.059 -0.244 0.000 0.890 249 L HN 0.628 nan 8.230 nan 0.000 0.434 250 I N -0.357 120.269 120.570 0.094 0.000 2.454 250 I HA -0.207 3.963 4.170 0.001 0.000 0.254 250 I C 2.276 178.578 176.117 0.308 0.000 1.156 250 I CA 1.219 62.610 61.300 0.151 0.000 1.433 250 I CB -0.511 37.528 38.000 0.064 0.000 1.082 250 I HN 0.364 nan 8.210 nan 0.000 0.432 251 E N -0.265 120.099 120.200 0.274 0.000 2.110 251 E HA -0.278 4.072 4.350 0.001 0.000 0.193 251 E C 2.168 178.904 176.600 0.227 0.000 0.988 251 E CA 1.262 57.816 56.400 0.255 0.000 0.804 251 E CB -0.667 29.110 29.700 0.128 0.000 0.745 251 E HN 0.562 nan 8.360 nan 0.000 0.458 252 F N 0.507 120.496 119.950 0.065 0.000 2.126 252 F HA -0.241 4.286 4.527 0.000 0.000 0.299 252 F C 2.025 177.755 175.800 -0.118 0.000 1.096 252 F CA 1.431 59.398 58.000 -0.055 0.000 1.255 252 F CB -0.218 38.705 39.000 -0.129 0.000 0.997 252 F HN -0.088 nan 8.300 nan 0.000 0.479 253 F N -0.734 119.315 119.950 0.166 0.000 2.206 253 F HA -0.173 4.354 4.527 0.001 0.000 0.298 253 F C 2.665 178.406 175.800 -0.099 0.000 1.090 253 F CA 1.392 59.401 58.000 0.016 0.000 1.323 253 F CB -0.798 38.164 39.000 -0.064 0.000 1.028 253 F HN 0.025 nan 8.300 nan 0.000 0.492 254 H N 0.007 119.168 119.070 0.152 0.000 2.352 254 H HA -0.134 4.422 4.556 0.000 0.000 0.299 254 H C 2.452 177.770 175.328 -0.015 0.000 1.097 254 H CA 1.947 58.027 56.048 0.054 0.000 1.311 254 H CB -0.540 29.241 29.762 0.032 0.000 1.377 254 H HN 0.281 nan 8.280 nan 0.000 0.504 255 I N 0.566 121.158 120.570 0.036 0.000 2.142 255 I HA -0.269 3.902 4.170 0.001 0.000 0.240 255 I C 2.515 178.563 176.117 -0.115 0.000 1.078 255 I CA 1.024 62.276 61.300 -0.081 0.000 1.343 255 I CB -0.266 37.622 38.000 -0.188 0.000 1.046 255 I HN 0.106 nan 8.210 nan 0.000 0.405 256 L N 0.366 121.475 121.223 -0.190 0.000 2.201 256 L HA -0.162 4.179 4.340 0.001 0.000 0.212 256 L C 2.137 178.988 176.870 -0.032 0.000 1.105 256 L CA 0.832 55.576 54.840 -0.161 0.000 0.775 256 L CB -0.732 41.171 42.059 -0.259 0.000 0.913 256 L HN 0.313 nan 8.230 nan 0.000 0.440 257 N N 0.302 119.009 118.700 0.012 0.000 2.149 257 N HA -0.232 4.508 4.740 0.001 0.000 0.188 257 N C 1.619 177.172 175.510 0.072 0.000 1.019 257 N CA 1.109 54.193 53.050 0.056 0.000 0.857 257 N CB -0.537 37.984 38.487 0.056 0.000 0.997 257 N HN 0.350 nan 8.380 nan 0.000 0.426 258 N N 0.861 119.591 118.700 0.049 0.000 2.289 258 N HA -0.111 4.630 4.740 0.001 0.000 0.184 258 N C 0.884 176.422 175.510 0.047 0.000 1.016 258 N CA 1.335 54.410 53.050 0.042 0.000 0.872 258 N CB 0.346 38.839 38.487 0.011 0.000 0.973 258 N HN 0.177 nan 8.380 nan 0.000 0.433 259 V N -2.192 117.755 119.914 0.056 0.000 3.319 259 V HA 0.553 4.673 4.120 0.001 0.000 0.317 259 V C 0.613 176.831 176.094 0.207 0.000 1.411 259 V CA -0.516 61.839 62.300 0.093 0.000 1.112 259 V CB -0.274 31.569 31.823 0.033 0.000 1.031 259 V HN 0.221 nan 8.190 nan 0.000 0.448 260 A N 1.260 124.206 122.820 0.209 0.000 2.388 260 A HA 0.713 5.034 4.320 0.001 0.000 0.257 260 A C 0.143 177.885 177.584 0.264 0.000 1.095 260 A CA -0.348 51.812 52.037 0.205 0.000 0.791 260 A CB 0.250 19.339 19.000 0.149 0.000 1.029 260 A HN 0.543 nan 8.150 nan 0.000 0.489 261 M N 2.264 121.932 119.600 0.114 0.000 2.211 261 M HA 0.302 4.782 4.480 0.001 0.000 0.356 261 M C -0.596 175.676 176.300 -0.046 0.000 1.216 261 M CA -0.125 55.071 55.300 -0.173 0.000 1.134 261 M CB 1.120 33.614 32.600 -0.177 0.000 1.564 261 M HN 0.398 nan 8.290 nan 0.000 0.463 262 V N 3.053 122.849 119.914 -0.197 0.000 2.547 262 V HA 0.388 4.508 4.120 0.001 0.000 0.299 262 V C 0.312 176.392 176.094 -0.023 0.000 1.040 262 V CA -0.961 61.361 62.300 0.037 0.000 0.913 262 V CB 1.587 33.427 31.823 0.028 0.000 0.992 262 V HN 0.790 nan 8.190 nan 0.000 0.449 263 R N 2.021 122.572 120.500 0.086 0.000 2.502 263 R HA 0.327 4.667 4.340 0.001 0.000 0.292 263 R C 1.259 177.550 176.300 -0.015 0.000 0.998 263 R CA 1.400 57.483 56.100 -0.028 0.000 1.056 263 R CB -0.170 30.133 30.300 0.005 0.000 0.939 263 R HN 1.170 nan 8.270 nan 0.000 0.411 264 G N 1.716 110.489 108.800 -0.045 0.000 2.284 264 G HA2 -0.329 3.631 3.960 0.001 0.000 0.216 264 G HA3 -0.329 3.631 3.960 0.001 0.000 0.216 264 G C 0.620 175.503 174.900 -0.029 0.000 1.009 264 G CA 0.323 45.410 45.100 -0.023 0.000 0.625 264 G HN 0.676 nan 8.290 nan 0.000 0.501 265 S N -0.719 114.944 115.700 -0.062 0.000 2.502 265 S HA 0.364 4.834 4.470 0.001 0.000 0.215 265 S C 0.767 175.325 174.600 -0.070 0.000 1.009 265 S CA 1.219 59.388 58.200 -0.051 0.000 0.908 265 S CB 0.547 63.725 63.200 -0.036 0.000 0.801 265 S HN 0.579 nan 8.310 nan 0.000 0.505 266 T N 4.061 118.539 114.554 -0.126 0.000 3.253 266 T HA 0.408 4.758 4.350 0.001 0.000 0.391 266 T C -0.560 174.112 174.700 -0.046 0.000 1.527 266 T CA -0.625 61.423 62.100 -0.086 0.000 1.268 266 T CB 0.367 69.142 68.868 -0.155 0.000 1.126 266 T HN 0.149 nan 8.240 nan 0.000 0.620 267 R N 2.352 122.844 120.500 -0.015 0.000 2.297 267 R HA 0.446 4.786 4.340 0.001 0.000 0.308 267 R C 0.976 177.282 176.300 0.010 0.000 1.029 267 R CA -0.478 55.619 56.100 -0.004 0.000 0.929 267 R CB 0.848 31.149 30.300 0.002 0.000 1.046 267 R HN 0.630 nan 8.270 nan 0.000 0.461 268 T N -2.420 112.143 114.554 0.015 0.000 2.754 268 T HA 0.072 4.422 4.350 0.001 0.000 0.286 268 T C 1.666 176.378 174.700 0.020 0.000 0.997 268 T CA -0.491 61.624 62.100 0.024 0.000 0.982 268 T CB 0.657 69.548 68.868 0.038 0.000 1.027 268 T HN 0.371 nan 8.240 nan 0.000 0.529 269 V N -1.672 118.253 119.914 0.019 0.000 2.970 269 V HA 0.072 4.192 4.120 0.001 0.000 0.260 269 V C 1.634 177.736 176.094 0.013 0.000 1.100 269 V CA 1.147 63.455 62.300 0.013 0.000 1.122 269 V CB -1.322 30.506 31.823 0.009 0.000 0.721 269 V HN 0.813 nan 8.190 nan 0.000 0.483 270 E N 0.407 120.617 120.200 0.017 0.000 2.445 270 E HA 0.167 4.517 4.350 0.001 0.000 0.189 270 E C 0.481 177.092 176.600 0.018 0.000 1.069 270 E CA 0.162 56.572 56.400 0.017 0.000 0.871 270 E CB -0.433 29.279 29.700 0.020 0.000 0.991 270 E HN 0.766 nan 8.360 nan 0.000 0.481 271 E N 0.317 120.527 120.200 0.016 0.000 2.389 271 E HA -0.249 4.101 4.350 0.001 0.000 0.243 271 E C -0.576 176.032 176.600 0.014 0.000 1.154 271 E CA 0.529 56.937 56.400 0.014 0.000 0.723 271 E CB -1.104 28.603 29.700 0.012 0.000 1.261 271 E HN 0.242 nan 8.360 nan 0.000 0.390 272 K N 0.272 120.683 120.400 0.019 0.000 2.208 272 K HA 0.466 4.786 4.320 0.001 0.000 0.247 272 K C -0.158 176.443 176.600 0.001 0.000 0.953 272 K CA -0.735 55.563 56.287 0.018 0.000 0.837 272 K CB 1.770 34.295 32.500 0.042 0.000 1.131 272 K HN -0.132 nan 8.250 nan 0.000 0.431 273 S N 1.731 117.419 115.700 -0.020 0.000 2.474 273 S HA 0.022 4.492 4.470 0.001 0.000 0.276 273 S C -0.464 174.093 174.600 -0.071 0.000 1.227 273 S CA -0.379 57.788 58.200 -0.054 0.000 1.050 273 S CB 0.395 63.547 63.200 -0.080 0.000 0.939 273 S HN 0.400 nan 8.310 nan 0.000 0.490 274 D N 3.251 123.609 120.400 -0.069 0.000 2.343 274 D HA 0.337 4.977 4.640 0.001 0.000 0.255 274 D C -0.523 175.703 176.300 -0.124 0.000 1.187 274 D CA 0.069 54.025 54.000 -0.074 0.000 0.875 274 D CB 0.318 41.094 40.800 -0.041 0.000 1.136 274 D HN 0.353 nan 8.370 nan 0.000 0.469 275 L N 2.012 123.154 121.223 -0.135 0.000 2.323 275 L HA 0.397 4.737 4.340 0.001 0.000 0.265 275 L C 0.486 177.333 176.870 -0.038 0.000 1.012 275 L CA -1.018 53.725 54.840 -0.161 0.000 0.820 275 L CB 2.075 43.903 42.059 -0.385 0.000 1.334 275 L HN 0.146 nan 8.230 nan 0.000 0.427 276 T N 1.475 116.080 114.554 0.087 0.000 2.855 276 T HA 0.062 4.412 4.350 0.001 0.000 0.290 276 T C 0.981 175.819 174.700 0.230 0.000 0.941 276 T CA -0.332 61.848 62.100 0.133 0.000 1.030 276 T CB 0.493 69.457 68.868 0.161 0.000 0.935 276 T HN 0.459 nan 8.240 nan 0.000 0.564 277 Q N 2.095 121.980 119.800 0.141 0.000 2.079 277 Q HA -0.011 4.329 4.340 0.001 0.000 0.200 277 Q C 0.383 176.674 176.000 0.485 0.000 0.974 277 Q CA 1.385 57.356 55.803 0.280 0.000 0.840 277 Q CB 0.028 28.911 28.738 0.241 0.000 0.898 277 Q HN 0.918 nan 8.270 nan 0.000 0.430 278 Y N -3.273 117.234 120.300 0.346 0.000 2.625 278 Y HA 0.632 5.182 4.550 0.000 0.000 0.338 278 Y C -1.109 174.967 175.900 0.295 0.000 1.123 278 Y CA -1.277 57.044 58.100 0.370 0.000 1.046 278 Y CB 1.092 39.863 38.460 0.518 0.000 1.299 278 Y HN -0.335 nan 8.280 nan 0.000 0.464 279 T N 2.514 117.380 114.554 0.520 0.000 2.847 279 T HA 0.543 4.893 4.350 0.001 0.000 0.291 279 T C -0.835 174.126 174.700 0.436 0.000 0.998 279 T CA -0.821 61.482 62.100 0.338 0.000 0.967 279 T CB 0.856 69.870 68.868 0.244 0.000 0.954 279 T HN 0.851 nan 8.240 nan 0.000 0.441 280 S N 1.211 117.089 115.700 0.296 0.000 2.593 280 S HA 0.749 5.220 4.470 0.001 0.000 0.297 280 S C -0.391 174.087 174.600 -0.204 0.000 1.112 280 S CA -0.872 57.373 58.200 0.075 0.000 1.043 280 S CB 1.463 64.662 63.200 -0.002 0.000 1.054 280 S HN 0.839 nan 8.310 nan 0.000 0.516 281 C N 4.355 123.445 119.300 -0.350 0.000 2.505 281 C HA 0.616 5.077 4.460 0.001 0.000 0.342 281 C C -0.868 173.930 174.990 -0.321 0.000 1.121 281 C CA -0.551 58.098 59.018 -0.614 0.000 1.306 281 C CB -0.186 27.021 27.740 -0.887 0.000 1.897 281 C HN 1.007 nan 8.230 nan 0.000 0.446 282 M N 5.374 124.803 119.600 -0.285 0.000 2.129 282 M HA 0.305 4.786 4.480 0.001 0.000 0.348 282 M C -0.068 176.246 176.300 0.023 0.000 1.116 282 M CA -0.089 55.170 55.300 -0.068 0.000 1.022 282 M CB 1.221 33.851 32.600 0.050 0.000 1.599 282 M HN 0.685 nan 8.290 nan 0.000 0.449 283 C N 6.101 125.460 119.300 0.097 0.000 2.289 283 C HA 0.285 4.745 4.460 0.001 0.000 0.340 283 C C 1.617 176.661 174.990 0.089 0.000 1.152 283 C CA -0.511 58.577 59.018 0.116 0.000 1.650 283 C CB -1.353 26.507 27.740 0.200 0.000 2.203 283 C HN 1.040 nan 8.230 nan 0.000 0.511 284 L N 3.384 124.666 121.223 0.100 0.000 2.083 284 L HA -0.099 4.241 4.340 0.001 0.000 0.209 284 L C 2.364 179.264 176.870 0.049 0.000 1.083 284 L CA 1.612 56.497 54.840 0.076 0.000 0.752 284 L CB -0.361 41.743 42.059 0.074 0.000 0.899 284 L HN 0.626 nan 8.230 nan 0.000 0.433 285 E N 0.281 120.522 120.200 0.067 0.000 2.152 285 E HA -0.148 4.202 4.350 0.001 0.000 0.192 285 E C 1.940 178.560 176.600 0.033 0.000 0.983 285 E CA 0.976 57.405 56.400 0.048 0.000 0.818 285 E CB 0.062 29.802 29.700 0.066 0.000 0.758 285 E HN 0.354 nan 8.360 nan 0.000 0.467 286 K N -1.058 119.365 120.400 0.039 0.000 2.361 286 K HA 0.168 4.489 4.320 0.001 0.000 0.194 286 K C 0.746 177.348 176.600 0.004 0.000 1.032 286 K CA 0.470 56.772 56.287 0.025 0.000 1.048 286 K CB 0.759 33.284 32.500 0.040 0.000 0.842 286 K HN 0.194 nan 8.250 nan 0.000 0.526 287 G N 2.319 111.126 108.800 0.011 0.000 2.221 287 G HA2 -0.260 3.700 3.960 0.001 0.000 0.265 287 G HA3 -0.260 3.700 3.960 0.001 0.000 0.265 287 G C -0.073 174.811 174.900 -0.025 0.000 1.041 287 G CA 0.073 45.178 45.100 0.008 0.000 0.807 287 G HN 0.247 nan 8.290 nan 0.000 0.502 288 I N -0.315 120.215 120.570 -0.066 0.000 2.354 288 I HA 0.384 4.555 4.170 0.001 0.000 0.292 288 I C -0.056 175.936 176.117 -0.210 0.000 0.989 288 I CA -1.237 59.928 61.300 -0.224 0.000 1.188 288 I CB 1.471 39.207 38.000 -0.439 0.000 1.342 288 I HN 0.126 nan 8.210 nan 0.000 0.457 289 Y N 7.281 127.416 120.300 -0.275 0.000 2.454 289 Y HA 0.393 4.943 4.550 0.000 0.000 0.345 289 Y C -1.019 174.794 175.900 -0.145 0.000 0.970 289 Y CA -0.376 57.648 58.100 -0.126 0.000 1.204 289 Y CB 0.346 38.782 38.460 -0.039 0.000 1.122 289 Y HN 0.354 nan 8.280 nan 0.000 0.514 290 Y N 6.340 126.602 120.300 -0.064 0.000 2.334 290 Y HA 0.430 4.980 4.550 0.001 0.000 0.328 290 Y C -0.682 175.301 175.900 0.139 0.000 1.130 290 Y CA -0.669 57.469 58.100 0.063 0.000 1.163 290 Y CB 0.965 39.463 38.460 0.064 0.000 1.207 290 Y HN 0.582 nan 8.280 nan 0.000 0.471 291 Y N 1.026 121.473 120.300 0.245 0.000 2.592 291 Y HA 0.641 5.192 4.550 0.001 0.000 0.334 291 Y C -1.639 174.383 175.900 0.204 0.000 1.136 291 Y CA -1.379 56.882 58.100 0.269 0.000 1.042 291 Y CB 1.283 39.896 38.460 0.256 0.000 1.325 291 Y HN 0.630 nan 8.280 nan 0.000 0.457 292 N N 0.294 119.090 118.700 0.161 0.000 2.701 292 N HA 0.771 5.511 4.740 0.001 0.000 0.290 292 N C -1.195 174.414 175.510 0.166 0.000 1.338 292 N CA -0.185 52.819 53.050 -0.077 0.000 0.799 292 N CB 1.820 40.248 38.487 -0.097 0.000 1.491 292 N HN 0.965 nan 8.380 nan 0.000 0.540 293 T N -5.126 109.464 114.554 0.060 0.000 2.887 293 T HA 0.300 4.650 4.350 0.001 0.000 0.292 293 T C 0.414 175.215 174.700 0.169 0.000 1.087 293 T CA -0.681 61.528 62.100 0.182 0.000 1.009 293 T CB 0.872 69.746 68.868 0.009 0.000 1.203 293 T HN 0.445 nan 8.240 nan 0.000 0.518 294 Y N 1.018 121.407 120.300 0.149 0.000 2.165 294 Y HA -0.123 4.428 4.550 0.001 0.000 0.286 294 Y C 2.316 178.253 175.900 0.062 0.000 1.155 294 Y CA 2.171 60.333 58.100 0.103 0.000 1.164 294 Y CB -0.101 38.427 38.460 0.112 0.000 0.978 294 Y HN 0.794 nan 8.280 nan 0.000 0.513 295 E N -0.373 119.957 120.200 0.218 0.000 2.112 295 E HA -0.073 4.277 4.350 0.001 0.000 0.190 295 E C 0.157 176.763 176.600 0.011 0.000 0.979 295 E CA 0.828 57.301 56.400 0.123 0.000 0.814 295 E CB 0.017 29.798 29.700 0.135 0.000 0.762 295 E HN 0.161 nan 8.360 nan 0.000 0.460 296 N N 0.728 119.412 118.700 -0.027 0.000 2.531 296 N HA 0.034 4.774 4.740 0.001 0.000 0.268 296 N C -0.303 175.137 175.510 -0.117 0.000 1.023 296 N CA -0.341 52.658 53.050 -0.084 0.000 0.896 296 N CB 0.513 38.935 38.487 -0.107 0.000 1.233 296 N HN -0.048 nan 8.380 nan 0.000 0.512 297 N N 2.663 121.288 118.700 -0.126 0.000 2.494 297 N HA -0.103 4.637 4.740 0.001 0.000 0.182 297 N C 0.199 175.586 175.510 -0.206 0.000 1.076 297 N CA 0.267 53.228 53.050 -0.147 0.000 0.908 297 N CB -0.012 38.389 38.487 -0.143 0.000 0.967 297 N HN 0.681 nan 8.380 nan 0.000 0.449 298 Q N 0.837 120.517 119.800 -0.200 0.000 2.300 298 Q HA 0.140 4.481 4.340 0.001 0.000 0.280 298 Q C -0.399 175.431 176.000 -0.284 0.000 1.033 298 Q CA -0.204 55.463 55.803 -0.226 0.000 0.903 298 Q CB 0.570 29.201 28.738 -0.178 0.000 1.195 298 Q HN 0.270 nan 8.270 nan 0.000 0.386 299 I N 4.567 124.943 120.570 -0.323 0.000 2.471 299 I HA 0.041 4.211 4.170 0.001 0.000 0.286 299 I C 0.042 176.034 176.117 -0.209 0.000 1.079 299 I CA -0.072 61.033 61.300 -0.324 0.000 1.398 299 I CB 0.445 38.192 38.000 -0.421 0.000 1.403 299 I HN 0.580 nan 8.210 nan 0.000 0.530 300 N N 5.888 124.431 118.700 -0.262 0.000 2.399 300 N HA 0.598 5.338 4.740 0.001 0.000 0.295 300 N C -0.783 174.729 175.510 0.003 0.000 1.048 300 N CA -0.498 52.435 53.050 -0.194 0.000 0.886 300 N CB 2.244 40.491 38.487 -0.400 0.000 1.185 300 N HN 0.600 nan 8.380 nan 0.000 0.487 301 A N 2.261 125.074 122.820 -0.010 0.000 2.318 301 A HA 0.674 4.994 4.320 0.001 0.000 0.317 301 A C -0.516 176.974 177.584 -0.157 0.000 1.159 301 A CA -0.566 51.399 52.037 -0.120 0.000 0.799 301 A CB 0.246 19.152 19.000 -0.156 0.000 1.194 301 A HN 0.582 nan 8.150 nan 0.000 0.479 302 I N 2.263 122.732 120.570 -0.169 0.000 2.382 302 I HA 0.287 4.458 4.170 0.001 0.000 0.286 302 I C -0.644 175.337 176.117 -0.226 0.000 1.002 302 I CA -0.093 61.051 61.300 -0.259 0.000 1.135 302 I CB 1.945 39.747 38.000 -0.331 0.000 1.288 302 I HN 0.558 nan 8.210 nan 0.000 0.448 303 D N 6.697 126.955 120.400 -0.237 0.000 2.329 303 D HA 0.248 4.888 4.640 0.001 0.000 0.232 303 D C 0.972 177.157 176.300 -0.191 0.000 1.088 303 D CA -0.529 53.361 54.000 -0.184 0.000 0.835 303 D CB 1.224 41.930 40.800 -0.156 0.000 1.078 303 D HN 0.591 nan 8.370 nan 0.000 0.495 304 M N 2.446 121.963 119.600 -0.139 0.000 2.296 304 M HA -0.078 4.402 4.480 0.001 0.000 0.265 304 M C 0.289 176.487 176.300 -0.170 0.000 1.064 304 M CA 1.295 56.490 55.300 -0.175 0.000 1.109 304 M CB -0.382 32.253 32.600 0.059 0.000 1.396 304 M HN 0.087 nan 8.290 nan 0.000 0.430 305 N N 1.078 119.720 118.700 -0.097 0.000 2.512 305 N HA -0.021 4.719 4.740 0.001 0.000 0.183 305 N C 1.100 176.557 175.510 -0.088 0.000 1.073 305 N CA 0.715 53.726 53.050 -0.065 0.000 0.911 305 N CB -0.002 38.463 38.487 -0.037 0.000 0.964 305 N HN 0.501 nan 8.380 nan 0.000 0.447 306 K N 0.072 120.393 120.400 -0.132 0.000 2.426 306 K HA 0.081 4.401 4.320 0.001 0.000 0.193 306 K C -0.043 176.466 176.600 -0.151 0.000 1.028 306 K CA 0.437 56.651 56.287 -0.121 0.000 1.047 306 K CB 0.394 32.822 32.500 -0.119 0.000 0.821 306 K HN 0.198 nan 8.250 nan 0.000 0.513 307 E N 0.872 120.921 120.200 -0.252 0.000 2.254 307 E HA 0.086 4.436 4.350 0.001 0.000 0.261 307 E C -0.574 175.946 176.600 -0.134 0.000 1.051 307 E CA -0.654 55.557 56.400 -0.314 0.000 0.902 307 E CB 0.622 29.778 29.700 -0.907 0.000 1.168 307 E HN -0.096 nan 8.360 nan 0.000 0.423 308 N N 1.497 120.179 118.700 -0.029 0.000 2.402 308 N HA 0.047 4.787 4.740 0.001 0.000 0.252 308 N C 0.719 176.353 175.510 0.207 0.000 1.118 308 N CA 0.089 53.183 53.050 0.073 0.000 0.945 308 N CB 0.184 38.716 38.487 0.075 0.000 1.147 308 N HN 0.384 nan 8.380 nan 0.000 0.495 309 L N 1.472 122.812 121.223 0.195 0.000 2.275 309 L HA -0.020 4.320 4.340 0.001 0.000 0.215 309 L C 0.464 177.432 176.870 0.163 0.000 1.119 309 L CA 0.816 55.812 54.840 0.260 0.000 0.790 309 L CB -0.005 42.160 42.059 0.177 0.000 0.919 309 L HN 0.414 nan 8.230 nan 0.000 0.443 310 D N 0.422 120.895 120.400 0.121 0.000 2.427 310 D HA 0.138 4.778 4.640 0.001 0.000 0.224 310 D C 1.038 177.396 176.300 0.097 0.000 1.157 310 D CA 0.137 54.190 54.000 0.087 0.000 0.828 310 D CB 0.344 41.180 40.800 0.060 0.000 0.974 310 D HN 0.170 nan 8.370 nan 0.000 0.498 311 G N 1.297 110.177 108.800 0.133 0.000 2.683 311 G HA2 0.103 4.063 3.960 0.001 0.000 0.260 311 G HA3 0.103 4.063 3.960 0.001 0.000 0.260 311 G C 0.752 175.742 174.900 0.151 0.000 1.238 311 G CA -0.389 44.792 45.100 0.135 0.000 0.934 311 G HN 0.196 nan 8.290 nan 0.000 0.534 312 N N -2.126 116.670 118.700 0.160 0.000 2.170 312 N HA 0.143 4.884 4.740 0.001 0.000 0.222 312 N C -0.135 175.574 175.510 0.332 0.000 1.218 312 N CA -0.203 52.985 53.050 0.230 0.000 0.889 312 N CB 0.980 39.544 38.487 0.127 0.000 1.083 312 N HN 0.516 nan 8.380 nan 0.000 0.520 313 E N 0.400 120.712 120.200 0.187 0.000 2.266 313 E HA 0.386 4.737 4.350 0.001 0.000 0.268 313 E C -0.659 175.835 176.600 -0.176 0.000 0.879 313 E CA -0.866 55.589 56.400 0.091 0.000 0.762 313 E CB 2.406 32.143 29.700 0.061 0.000 1.199 313 E HN 0.099 nan 8.360 nan 0.000 0.422 314 I N 2.607 122.961 120.570 -0.360 0.000 2.648 314 I HA 0.020 4.190 4.170 0.001 0.000 0.284 314 I C 0.173 176.203 176.117 -0.146 0.000 1.153 314 I CA 0.333 61.405 61.300 -0.380 0.000 1.426 314 I CB 0.292 38.061 38.000 -0.385 0.000 1.381 314 I HN 0.195 nan 8.210 nan 0.000 0.571 315 K N 5.099 125.467 120.400 -0.054 0.000 2.259 315 K HA 0.517 4.838 4.320 0.001 0.000 0.252 315 K C -0.640 175.851 176.600 -0.181 0.000 0.936 315 K CA -0.545 55.682 56.287 -0.100 0.000 0.810 315 K CB 1.598 34.079 32.500 -0.032 0.000 1.143 315 K HN 0.673 nan 8.250 nan 0.000 0.427 316 T N 0.169 114.515 114.554 -0.348 0.000 2.908 316 T HA 0.609 4.959 4.350 0.001 0.000 0.290 316 T C -1.037 173.322 174.700 -0.568 0.000 1.034 316 T CA -0.606 61.306 62.100 -0.314 0.000 1.010 316 T CB 0.628 69.378 68.868 -0.196 0.000 1.068 316 T HN 0.353 nan 8.240 nan 0.000 0.481 317 Y N 0.239 120.506 120.300 -0.054 0.000 2.391 317 Y HA 0.502 5.052 4.550 0.000 0.000 0.341 317 Y C 0.500 176.388 175.900 -0.020 0.000 0.965 317 Y CA -1.204 56.878 58.100 -0.030 0.000 1.067 317 Y CB 2.026 40.474 38.460 -0.019 0.000 1.199 317 Y HN 0.706 nan 8.280 nan 0.000 0.450 318 K N 2.796 123.279 120.400 0.137 0.000 2.447 318 K HA 0.003 4.323 4.320 0.001 0.000 0.281 318 K C -0.728 175.978 176.600 0.177 0.000 1.031 318 K CA -0.217 56.136 56.287 0.110 0.000 1.019 318 K CB 0.253 32.801 32.500 0.080 0.000 0.918 318 K HN 0.768 nan 8.250 nan 0.000 0.476 319 Y N 4.846 125.153 120.300 0.012 0.000 2.745 319 Y HA -0.120 4.430 4.550 0.001 0.000 0.335 319 Y C 0.125 176.106 175.900 0.136 0.000 1.212 319 Y CA 0.338 58.468 58.100 0.051 0.000 1.535 319 Y CB 0.070 38.490 38.460 -0.066 0.000 1.220 319 Y HN 0.538 nan 8.280 nan 0.000 0.531 320 N N 6.602 125.270 118.700 -0.053 0.000 2.439 320 N HA 0.055 4.796 4.740 0.001 0.000 0.243 320 N C -0.741 174.649 175.510 -0.200 0.000 1.088 320 N CA -0.278 52.719 53.050 -0.088 0.000 0.940 320 N CB 0.298 38.729 38.487 -0.093 0.000 1.180 320 N HN 0.761 nan 8.380 nan 0.000 0.505 321 K N 0.904 121.263 120.400 -0.068 0.000 3.045 321 K HA 0.143 4.463 4.320 0.001 0.000 0.211 321 K C -0.276 176.337 176.600 0.022 0.000 1.141 321 K CA -0.683 55.599 56.287 -0.010 0.000 1.036 321 K CB 0.152 32.723 32.500 0.118 0.000 0.851 321 K HN 0.182 nan 8.250 nan 0.000 0.462 322 T N 1.156 115.705 114.554 -0.007 0.000 2.847 322 T HA 0.226 4.576 4.350 0.001 0.000 0.291 322 T C -0.754 173.934 174.700 -0.020 0.000 0.998 322 T CA -0.833 61.268 62.100 0.002 0.000 0.967 322 T CB 0.711 69.586 68.868 0.010 0.000 0.954 322 T HN 0.341 nan 8.240 nan 0.000 0.441 323 L N 5.397 126.611 121.223 -0.015 0.000 2.601 323 L HA 0.318 4.658 4.340 0.001 0.000 0.277 323 L C 0.375 177.222 176.870 -0.039 0.000 1.219 323 L CA 0.827 55.645 54.840 -0.036 0.000 0.915 323 L CB 0.545 42.588 42.059 -0.028 0.000 1.160 323 L HN 0.683 nan 8.230 nan 0.000 0.494 324 S N 6.580 122.241 115.700 -0.065 0.000 2.448 324 S HA 0.567 5.037 4.470 0.001 0.000 0.320 324 S C -0.402 174.141 174.600 -0.094 0.000 1.071 324 S CA -0.898 57.263 58.200 -0.065 0.000 1.113 324 S CB -0.074 63.080 63.200 -0.076 0.000 0.972 324 S HN 0.466 nan 8.310 nan 0.000 0.465 325 I N 4.466 124.969 120.570 -0.112 0.000 2.412 325 I HA 0.337 4.507 4.170 0.001 0.000 0.296 325 I C 0.273 176.232 176.117 -0.263 0.000 0.987 325 I CA -0.873 60.291 61.300 -0.227 0.000 1.180 325 I CB 1.409 39.190 38.000 -0.364 0.000 1.340 325 I HN 0.639 nan 8.210 nan 0.000 0.455 326 N N 5.470 124.029 118.700 -0.236 0.000 2.415 326 N HA 0.085 4.825 4.740 0.001 0.000 0.246 326 N C -0.467 174.911 175.510 -0.220 0.000 1.078 326 N CA -0.120 52.832 53.050 -0.164 0.000 0.942 326 N CB 0.267 38.696 38.487 -0.097 0.000 1.140 326 N HN 0.312 nan 8.380 nan 0.000 0.501 327 H N 3.813 122.870 119.070 -0.022 0.000 2.934 327 H HA 0.103 4.659 4.556 0.000 0.000 0.273 327 H C 1.019 176.336 175.328 -0.017 0.000 1.121 327 H CA -0.289 55.748 56.048 -0.018 0.000 1.451 327 H CB 0.922 30.674 29.762 -0.016 0.000 1.469 327 H HN 0.321 nan 8.280 nan 0.000 0.476 328 V N 3.466 123.413 119.914 0.056 0.000 2.346 328 V HA -0.186 3.934 4.120 0.001 0.000 0.244 328 V C 1.310 177.425 176.094 0.035 0.000 1.037 328 V CA 1.413 63.729 62.300 0.027 0.000 1.029 328 V CB -0.229 31.596 31.823 0.003 0.000 0.663 328 V HN 0.717 nan 8.190 nan 0.000 0.454 329 N N 0.000 118.726 118.700 0.044 0.000 1.763 329 N HA 0.000 4.740 4.740 0.001 0.000 0.220 329 N CA 0.000 53.069 53.050 0.031 0.000 0.885 329 N CB 0.000 38.499 38.487 0.020 0.000 1.341 329 N HN 0.000 nan 8.380 nan 0.000 0.667