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 2cvz_1_C DATA FIRST_RESID 2 DATA SEQUENCE EKVAFIGLGA XGYPXAGHLA RRFPTLVWNR TFEKALRHQE EFGSEAVPLE DATA SEQUENCE RVAEARVIFT CLPTTREVYE VAEALYPYLR EGTYWVDATS GEPEASRRLA DATA SEQUENCE ERLREKGVTY LDAPVSGGTS GAEAGTLTVX LGGPEEAVER VRPFLAYAKK DATA SEQUENCE VVHVGPVGAG HAVKAINNAL LAVNLWAAGE GLLALVKQGV SAEKALEVIN DATA SEQUENCE ASSGRSNATE NLIPQRVLTR AFPKTFALGL LVKDLGIAXG VLDGEKAPSP DATA SEQUENCE LLRLAREVYE XAKRELGPDA DHVEALRLLE RWGGVEIR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.620 176.600 0.033 0.000 1.382 2 E CA 0.000 56.417 56.400 0.028 0.000 0.976 2 E CB 0.000 29.730 29.700 0.051 0.000 0.812 3 K N 0.329 120.725 120.400 -0.007 0.000 2.395 3 K HA 0.779 5.097 4.320 -0.004 0.000 0.245 3 K C -0.181 176.385 176.600 -0.056 0.000 1.017 3 K CA -1.021 55.271 56.287 0.009 0.000 0.852 3 K CB 2.399 34.917 32.500 0.030 0.000 1.311 3 K HN 0.315 nan 8.250 nan 0.000 0.452 4 V N -2.449 117.466 119.914 0.001 0.000 3.046 4 V HA 0.974 5.091 4.120 -0.004 0.000 0.316 4 V C -1.042 175.107 176.094 0.091 0.000 1.104 4 V CA -0.841 61.467 62.300 0.013 0.000 1.006 4 V CB 1.575 33.447 31.823 0.082 0.000 1.058 4 V HN 0.892 nan 8.190 nan 0.000 0.440 5 A N 1.751 124.650 122.820 0.131 0.000 2.539 5 A HA 0.900 5.217 4.320 -0.004 0.000 0.296 5 A C -1.624 176.086 177.584 0.210 0.000 1.073 5 A CA -0.479 51.633 52.037 0.124 0.000 0.700 5 A CB 1.843 20.855 19.000 0.019 0.000 1.296 5 A HN 1.281 nan 8.150 nan 0.000 0.405 6 F N 1.184 121.159 119.950 0.042 0.000 2.529 6 F HA 0.739 5.264 4.527 -0.004 0.000 0.320 6 F C -0.800 175.040 175.800 0.067 0.000 1.118 6 F CA -0.597 57.428 58.000 0.041 0.000 0.915 6 F CB 1.582 40.532 39.000 -0.084 0.000 1.161 6 F HN 0.454 nan 8.300 nan 0.000 0.445 7 I N 4.537 125.086 120.570 -0.035 0.000 2.406 7 I HA 0.595 4.763 4.170 -0.004 0.000 0.290 7 I C -0.070 176.193 176.117 0.244 0.000 0.999 7 I CA -0.779 60.653 61.300 0.220 0.000 1.124 7 I CB 1.725 39.818 38.000 0.156 0.000 1.289 7 I HN 0.821 nan 8.210 nan 0.000 0.441 8 G N 6.431 115.435 108.800 0.341 0.000 2.858 8 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.272 8 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.272 8 G C -0.589 174.507 174.900 0.327 0.000 1.003 8 G CA -0.874 44.396 45.100 0.282 0.000 1.241 8 G HN 0.561 nan 8.290 nan 0.000 0.569 9 L N 2.242 123.573 121.223 0.181 0.000 2.648 9 L HA 0.466 4.804 4.340 -0.004 0.000 0.238 9 L C 1.543 178.516 176.870 0.173 0.000 1.316 9 L CA 0.125 55.056 54.840 0.151 0.000 1.241 9 L CB -0.226 41.907 42.059 0.124 0.000 1.499 9 L HN 0.562 nan 8.230 nan 0.000 0.411 10 G N 0.091 108.985 108.800 0.158 0.000 2.574 10 G HA2 0.621 4.578 3.960 -0.004 0.000 0.248 10 G HA3 0.621 4.578 3.960 -0.004 0.000 0.248 10 G C 0.318 175.284 174.900 0.109 0.000 1.422 10 G CA -0.007 45.162 45.100 0.115 0.000 1.051 10 G HN 0.472 nan 8.290 nan 0.000 0.560 14 Y N 3.110 123.302 120.300 -0.180 0.000 2.030 14 Y HA 0.079 4.627 4.550 -0.004 0.000 0.274 14 Y C -0.791 175.014 175.900 -0.158 0.000 1.153 14 Y CA 2.498 60.545 58.100 -0.089 0.000 1.115 14 Y CB -0.742 37.750 38.460 0.053 0.000 0.969 14 Y HN 0.211 nan 8.280 nan 0.000 0.488 18 G N -0.528 107.788 108.800 -0.807 0.000 2.402 18 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.216 18 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.216 18 G C 1.321 175.726 174.900 -0.825 0.000 1.162 18 G CA 1.473 45.596 45.100 -1.630 0.000 0.777 18 G HN 0.579 nan 8.290 nan 0.000 0.539 19 H N 0.353 119.172 119.070 -0.419 0.000 2.353 19 H HA 0.050 4.604 4.556 -0.004 0.000 0.300 19 H C 2.738 177.968 175.328 -0.163 0.000 1.090 19 H CA 1.035 56.960 56.048 -0.204 0.000 1.327 19 H CB -0.157 29.553 29.762 -0.087 0.000 1.383 19 H HN 0.263 nan 8.280 nan 0.000 0.508 20 L N 0.094 121.305 121.223 -0.020 0.000 2.056 20 L HA -0.120 4.218 4.340 -0.004 0.000 0.207 20 L C 2.904 179.797 176.870 0.038 0.000 1.078 20 L CA 0.901 55.778 54.840 0.061 0.000 0.749 20 L CB -0.489 41.596 42.059 0.042 0.000 0.901 20 L HN 0.190 nan 8.230 nan 0.000 0.433 21 A N 0.101 122.901 122.820 -0.035 0.000 1.972 21 A HA -0.181 4.136 4.320 -0.004 0.000 0.219 21 A C 2.312 179.891 177.584 -0.009 0.000 1.169 21 A CA 1.378 53.423 52.037 0.015 0.000 0.635 21 A CB -0.420 18.606 19.000 0.043 0.000 0.810 21 A HN 0.367 nan 8.150 nan 0.000 0.446 22 R N -1.800 118.661 120.500 -0.065 0.000 2.275 22 R HA 0.081 4.419 4.340 -0.004 0.000 0.199 22 R C 2.094 178.310 176.300 -0.140 0.000 0.989 22 R CA 0.940 57.001 56.100 -0.066 0.000 1.016 22 R CB -0.005 30.263 30.300 -0.053 0.000 0.918 22 R HN 0.421 nan 8.270 nan 0.000 0.473 23 R N -0.187 120.162 120.500 -0.251 0.000 2.121 23 R HA 0.160 4.497 4.340 -0.004 0.000 0.206 23 R C -0.429 175.474 176.300 -0.661 0.000 1.094 23 R CA 0.959 56.712 56.100 -0.578 0.000 1.055 23 R CB 0.474 30.211 30.300 -0.937 0.000 0.964 23 R HN -0.110 nan 8.270 nan 0.000 0.473 24 F N -0.493 119.495 119.950 0.063 0.000 2.620 24 F HA 0.527 5.052 4.527 -0.004 0.000 0.320 24 F C -2.201 173.643 175.800 0.072 0.000 1.069 24 F CA -3.269 54.786 58.000 0.091 0.000 0.953 24 F CB 0.973 40.070 39.000 0.162 0.000 1.322 24 F HN -0.226 nan 8.300 nan 0.000 0.479 25 P HA 0.177 nan 4.420 nan 0.000 0.265 25 P C -0.895 176.508 177.300 0.172 0.000 1.222 25 P CA 0.216 63.417 63.100 0.167 0.000 0.767 25 P CB 0.461 32.242 31.700 0.134 0.000 0.801 26 T N 4.574 119.214 114.554 0.143 0.000 2.824 26 T HA 0.475 4.822 4.350 -0.004 0.000 0.282 26 T C -0.177 174.587 174.700 0.107 0.000 0.993 26 T CA -0.563 61.617 62.100 0.133 0.000 0.967 26 T CB 0.664 69.612 68.868 0.133 0.000 0.960 26 T HN 0.104 nan 8.240 nan 0.000 0.441 27 L N 3.573 124.858 121.223 0.102 0.000 2.309 27 L HA 0.820 5.158 4.340 -0.004 0.000 0.282 27 L C -0.003 176.937 176.870 0.117 0.000 1.036 27 L CA -1.133 53.769 54.840 0.103 0.000 0.806 27 L CB 1.360 43.472 42.059 0.088 0.000 1.220 27 L HN 0.448 nan 8.230 nan 0.000 0.429 28 V N -0.596 119.389 119.914 0.119 0.000 2.876 28 V HA 0.678 4.795 4.120 -0.004 0.000 0.312 28 V C -1.543 174.696 176.094 0.242 0.000 1.085 28 V CA -0.785 61.581 62.300 0.112 0.000 0.945 28 V CB 2.064 33.815 31.823 -0.119 0.000 1.017 28 V HN 0.879 nan 8.190 nan 0.000 0.428 29 W N 3.285 124.636 121.300 0.087 0.000 3.138 29 W HA 0.798 5.455 4.660 -0.004 0.000 0.331 29 W C -1.367 175.248 176.519 0.159 0.000 1.166 29 W CA -0.312 57.140 57.345 0.178 0.000 1.212 29 W CB 2.021 31.585 29.460 0.173 0.000 1.399 29 W HN 0.942 nan 8.180 nan 0.000 0.514 30 N N 2.919 121.071 118.700 -0.915 0.000 2.308 30 N HA 0.285 5.022 4.740 -0.004 0.000 0.283 30 N C 0.664 175.361 175.510 -1.355 0.000 1.105 30 N CA -0.606 51.906 53.050 -0.898 0.000 0.840 30 N CB 1.914 40.193 38.487 -0.346 0.000 1.633 30 N HN 0.577 nan 8.380 nan 0.000 0.476 31 R N 0.885 120.758 120.500 -1.046 0.000 2.094 31 R HA -0.051 4.286 4.340 -0.004 0.000 0.239 31 R C -0.203 175.963 176.300 -0.224 0.000 1.137 31 R CA 1.610 57.413 56.100 -0.496 0.000 0.943 31 R CB -0.431 29.813 30.300 -0.093 0.000 0.850 31 R HN 0.581 nan 8.270 nan 0.000 0.433 32 T N 1.508 115.965 114.554 -0.161 0.000 3.176 32 T HA 0.077 4.425 4.350 -0.004 0.000 0.301 32 T C 0.272 174.940 174.700 -0.053 0.000 1.115 32 T CA -0.284 61.783 62.100 -0.055 0.000 1.027 32 T CB 0.146 68.990 68.868 -0.039 0.000 1.063 32 T HN 0.207 nan 8.240 nan 0.000 0.669 33 F N 2.206 122.046 119.950 -0.184 0.000 2.192 33 F HA -0.196 4.328 4.527 -0.004 0.000 0.301 33 F C 2.003 177.761 175.800 -0.069 0.000 1.079 33 F CA 1.256 59.159 58.000 -0.160 0.000 1.303 33 F CB 0.205 39.151 39.000 -0.089 0.000 1.024 33 F HN 0.430 nan 8.300 nan 0.000 0.494 34 E N 0.202 120.402 120.200 -0.001 0.000 2.171 34 E HA -0.277 4.071 4.350 -0.004 0.000 0.197 34 E C 1.893 178.431 176.600 -0.103 0.000 0.997 34 E CA 1.313 57.684 56.400 -0.047 0.000 0.810 34 E CB -0.275 29.422 29.700 -0.004 0.000 0.738 34 E HN 0.248 nan 8.360 nan 0.000 0.467 35 K N 0.281 120.621 120.400 -0.100 0.000 2.097 35 K HA -0.004 4.313 4.320 -0.004 0.000 0.205 35 K C 1.857 178.451 176.600 -0.010 0.000 1.050 35 K CA 1.238 57.508 56.287 -0.028 0.000 0.938 35 K CB -0.287 32.199 32.500 -0.024 0.000 0.718 35 K HN 0.133 nan 8.250 nan 0.000 0.442 36 A N 0.570 123.223 122.820 -0.279 0.000 1.898 36 A HA -0.067 4.250 4.320 -0.004 0.000 0.216 36 A C 2.121 179.517 177.584 -0.314 0.000 1.181 36 A CA 1.321 53.127 52.037 -0.384 0.000 0.620 36 A CB -0.647 17.850 19.000 -0.837 0.000 0.819 36 A HN 0.292 nan 8.150 nan 0.000 0.442 37 L N -0.962 120.001 121.223 -0.433 0.000 2.042 37 L HA -0.204 4.133 4.340 -0.004 0.000 0.210 37 L C 2.810 179.646 176.870 -0.058 0.000 1.076 37 L CA 1.917 56.627 54.840 -0.217 0.000 0.749 37 L CB -0.491 41.475 42.059 -0.155 0.000 0.893 37 L HN 0.495 nan 8.230 nan 0.000 0.432 38 R N -0.959 119.537 120.500 -0.006 0.000 2.096 38 R HA -0.217 4.120 4.340 -0.004 0.000 0.235 38 R C 2.563 178.939 176.300 0.126 0.000 1.127 38 R CA 1.355 57.492 56.100 0.061 0.000 0.968 38 R CB -0.355 29.998 30.300 0.089 0.000 0.861 38 R HN 0.396 nan 8.270 nan 0.000 0.440 39 H N 0.502 119.636 119.070 0.107 0.000 2.353 39 H HA -0.154 4.399 4.556 -0.004 0.000 0.300 39 H C 1.869 177.204 175.328 0.011 0.000 1.090 39 H CA 2.096 58.159 56.048 0.025 0.000 1.327 39 H CB 0.095 29.783 29.762 -0.123 0.000 1.383 39 H HN 0.430 nan 8.280 nan 0.000 0.508 40 Q N 0.207 120.077 119.800 0.116 0.000 2.084 40 Q HA -0.136 4.201 4.340 -0.004 0.000 0.202 40 Q C 1.958 177.950 176.000 -0.014 0.000 0.978 40 Q CA 1.489 57.331 55.803 0.065 0.000 0.844 40 Q CB 0.199 28.958 28.738 0.035 0.000 0.898 40 Q HN 0.412 nan 8.270 nan 0.000 0.426 41 E N 0.401 120.574 120.200 -0.044 0.000 2.150 41 E HA -0.185 4.162 4.350 -0.004 0.000 0.193 41 E C 1.591 178.088 176.600 -0.172 0.000 0.985 41 E CA 1.040 57.392 56.400 -0.081 0.000 0.814 41 E CB 0.010 29.671 29.700 -0.064 0.000 0.752 41 E HN 0.538 nan 8.360 nan 0.000 0.466 42 E N -1.014 119.015 120.200 -0.286 0.000 2.190 42 E HA -0.027 4.321 4.350 -0.004 0.000 0.191 42 E C 0.903 176.994 176.600 -0.848 0.000 0.978 42 E CA 0.398 56.437 56.400 -0.602 0.000 0.839 42 E CB 0.219 29.437 29.700 -0.803 0.000 0.787 42 E HN 0.162 nan 8.360 nan 0.000 0.473 43 F N -1.666 118.089 119.950 -0.325 0.000 2.784 43 F HA 0.356 4.881 4.527 -0.004 0.000 0.323 43 F C 1.215 176.915 175.800 -0.167 0.000 1.085 43 F CA 0.204 58.021 58.000 -0.306 0.000 1.196 43 F CB 1.799 40.491 39.000 -0.514 0.000 1.053 43 F HN 0.115 nan 8.300 nan 0.000 0.578 44 G N 1.165 109.984 108.800 0.032 0.000 2.132 44 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.234 44 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.234 44 G C 0.310 175.256 174.900 0.077 0.000 0.989 44 G CA 0.216 45.339 45.100 0.039 0.000 0.676 44 G HN 0.455 nan 8.290 nan 0.000 0.522 45 S N -0.995 114.781 115.700 0.127 0.000 2.661 45 S HA 0.668 5.135 4.470 -0.004 0.000 0.265 45 S C 0.039 174.706 174.600 0.111 0.000 1.225 45 S CA -0.052 58.235 58.200 0.145 0.000 0.986 45 S CB 2.143 65.491 63.200 0.246 0.000 1.008 45 S HN 0.508 nan 8.310 nan 0.000 0.565 46 E N -0.080 120.182 120.200 0.102 0.000 2.182 46 E HA 0.513 4.861 4.350 -0.004 0.000 0.258 46 E C -0.958 175.708 176.600 0.109 0.000 0.879 46 E CA -0.835 55.621 56.400 0.095 0.000 0.754 46 E CB 1.355 31.110 29.700 0.090 0.000 1.162 46 E HN 0.839 nan 8.360 nan 0.000 0.419 47 A N 3.653 126.528 122.820 0.093 0.000 2.454 47 A HA 0.448 4.766 4.320 -0.004 0.000 0.260 47 A C -0.008 177.782 177.584 0.343 0.000 1.106 47 A CA -0.239 51.862 52.037 0.107 0.000 0.780 47 A CB 0.139 19.028 19.000 -0.185 0.000 1.044 47 A HN 0.467 nan 8.150 nan 0.000 0.498 48 V N 0.091 120.277 119.914 0.453 0.000 3.130 48 V HA 0.817 4.934 4.120 -0.004 0.000 0.310 48 V C -2.925 173.432 176.094 0.439 0.000 1.158 48 V CA -2.480 60.047 62.300 0.380 0.000 1.029 48 V CB 1.982 33.923 31.823 0.196 0.000 1.057 48 V HN 0.716 nan 8.190 nan 0.000 0.436 49 P HA 0.136 nan 4.420 nan 0.000 0.271 49 P C 0.820 178.095 177.300 -0.042 0.000 1.218 49 P CA -0.163 62.991 63.100 0.090 0.000 0.780 49 P CB 1.250 32.919 31.700 -0.052 0.000 0.901 50 L N 2.728 123.707 121.223 -0.406 0.000 2.103 50 L HA -0.240 4.097 4.340 -0.004 0.000 0.215 50 L C 2.396 179.035 176.870 -0.386 0.000 1.080 50 L CA 2.039 56.417 54.840 -0.770 0.000 0.764 50 L CB -1.260 40.088 42.059 -1.185 0.000 0.890 50 L HN 0.539 nan 8.230 nan 0.000 0.435 51 E N -0.699 119.301 120.200 -0.334 0.000 2.085 51 E HA -0.271 4.076 4.350 -0.004 0.000 0.194 51 E C 2.204 178.612 176.600 -0.320 0.000 0.994 51 E CA 1.268 57.407 56.400 -0.434 0.000 0.801 51 E CB -0.081 29.236 29.700 -0.638 0.000 0.743 51 E HN 0.543 nan 8.360 nan 0.000 0.453 52 R N -0.024 120.356 120.500 -0.201 0.000 2.241 52 R HA -0.079 4.258 4.340 -0.004 0.000 0.224 52 R C 2.286 178.539 176.300 -0.080 0.000 1.101 52 R CA 0.683 56.714 56.100 -0.115 0.000 0.995 52 R CB -0.068 30.207 30.300 -0.043 0.000 0.870 52 R HN 0.139 nan 8.270 nan 0.000 0.463 53 V N 1.060 120.918 119.914 -0.094 0.000 2.469 53 V HA -0.241 3.876 4.120 -0.004 0.000 0.251 53 V C 2.329 178.363 176.094 -0.100 0.000 1.064 53 V CA 1.887 64.135 62.300 -0.086 0.000 1.066 53 V CB -0.586 31.160 31.823 -0.127 0.000 0.667 53 V HN 0.371 nan 8.190 nan 0.000 0.461 54 A N -0.646 122.123 122.820 -0.084 0.000 2.216 54 A HA -0.171 4.146 4.320 -0.004 0.000 0.214 54 A C 2.074 179.628 177.584 -0.049 0.000 1.160 54 A CA 1.236 53.245 52.037 -0.047 0.000 0.725 54 A CB -0.433 18.585 19.000 0.030 0.000 0.784 54 A HN 0.645 nan 8.150 nan 0.000 0.472 55 E N 0.004 120.172 120.200 -0.054 0.000 2.347 55 E HA 0.124 4.471 4.350 -0.004 0.000 0.196 55 E C 0.962 177.535 176.600 -0.046 0.000 1.008 55 E CA 0.211 56.587 56.400 -0.041 0.000 0.852 55 E CB -0.091 29.591 29.700 -0.030 0.000 0.783 55 E HN 0.649 nan 8.360 nan 0.000 0.505 56 A N 1.029 123.811 122.820 -0.064 0.000 2.351 56 A HA 0.197 4.514 4.320 -0.004 0.000 0.257 56 A C 1.043 178.560 177.584 -0.112 0.000 1.087 56 A CA -0.235 51.752 52.037 -0.083 0.000 0.798 56 A CB 0.789 19.734 19.000 -0.091 0.000 1.033 56 A HN 0.034 nan 8.150 nan 0.000 0.488 57 R N 0.532 120.949 120.500 -0.139 0.000 2.127 57 R HA 0.109 4.446 4.340 -0.004 0.000 0.217 57 R C -0.371 175.823 176.300 -0.177 0.000 1.074 57 R CA 1.470 57.485 56.100 -0.141 0.000 0.991 57 R CB -0.123 30.084 30.300 -0.155 0.000 0.895 57 R HN 0.458 nan 8.270 nan 0.000 0.450 58 V N 1.739 121.483 119.914 -0.284 0.000 2.525 58 V HA 0.396 4.513 4.120 -0.004 0.000 0.299 58 V C -0.554 175.335 176.094 -0.343 0.000 1.034 58 V CA -0.838 61.242 62.300 -0.367 0.000 0.863 58 V CB 1.941 33.394 31.823 -0.617 0.000 0.999 58 V HN 0.044 nan 8.190 nan 0.000 0.423 59 I N 4.883 125.178 120.570 -0.459 0.000 2.377 59 I HA 0.530 4.697 4.170 -0.004 0.000 0.293 59 I C -0.916 174.761 176.117 -0.732 0.000 0.987 59 I CA -0.246 60.733 61.300 -0.535 0.000 1.185 59 I CB 1.496 39.020 38.000 -0.793 0.000 1.341 59 I HN 0.408 nan 8.210 nan 0.000 0.455 60 F N 3.125 122.760 119.950 -0.525 0.000 2.492 60 F HA 0.596 5.121 4.527 -0.004 0.000 0.327 60 F C 0.421 175.722 175.800 -0.833 0.000 1.079 60 F CA -0.549 57.096 58.000 -0.590 0.000 0.967 60 F CB 2.253 40.934 39.000 -0.533 0.000 1.169 60 F HN 0.337 nan 8.300 nan 0.000 0.472 61 T N -1.320 112.993 114.554 -0.401 0.000 2.912 61 T HA 0.506 4.853 4.350 -0.004 0.000 0.299 61 T C -1.355 173.271 174.700 -0.124 0.000 1.052 61 T CA -0.837 61.112 62.100 -0.252 0.000 0.996 61 T CB 1.298 70.265 68.868 0.166 0.000 1.070 61 T HN 0.795 nan 8.240 nan 0.000 0.465 62 C N 4.611 123.898 119.300 -0.021 0.000 3.362 62 C HA 0.621 5.078 4.460 -0.004 0.000 0.276 62 C C -0.659 174.438 174.990 0.179 0.000 1.102 62 C CA -0.536 58.566 59.018 0.141 0.000 1.361 62 C CB -1.878 26.028 27.740 0.277 0.000 1.822 62 C HN 0.928 nan 8.230 nan 0.000 0.538 63 L N 4.132 125.457 121.223 0.169 0.000 2.335 63 L HA 0.570 4.907 4.340 -0.004 0.000 0.268 63 L C -1.387 175.570 176.870 0.146 0.000 1.016 63 L CA -1.972 52.969 54.840 0.169 0.000 0.805 63 L CB 0.993 43.164 42.059 0.186 0.000 1.311 63 L HN 0.150 nan 8.230 nan 0.000 0.456 64 P HA -0.098 nan 4.420 nan 0.000 0.213 64 P C 0.052 177.411 177.300 0.099 0.000 1.170 64 P CA 1.262 64.430 63.100 0.113 0.000 0.898 64 P CB 0.111 31.869 31.700 0.096 0.000 0.787 65 T N -7.333 107.276 114.554 0.092 0.000 2.838 65 T HA 0.306 4.653 4.350 -0.004 0.000 0.292 65 T C 0.919 175.667 174.700 0.079 0.000 1.113 65 T CA -0.514 61.626 62.100 0.067 0.000 1.008 65 T CB 0.762 69.660 68.868 0.050 0.000 1.259 65 T HN -0.259 nan 8.240 nan 0.000 0.520 66 T N 0.351 114.936 114.554 0.051 0.000 2.897 66 T HA -0.084 4.263 4.350 -0.004 0.000 0.271 66 T C 1.883 176.705 174.700 0.205 0.000 1.084 66 T CA 1.449 63.602 62.100 0.089 0.000 1.123 66 T CB -0.343 68.562 68.868 0.061 0.000 0.865 66 T HN 0.616 nan 8.240 nan 0.000 0.496 67 R N 0.924 121.509 120.500 0.142 0.000 2.083 67 R HA -0.145 4.193 4.340 -0.004 0.000 0.237 67 R C 2.179 178.574 176.300 0.158 0.000 1.137 67 R CA 1.647 57.821 56.100 0.124 0.000 0.951 67 R CB -0.048 30.282 30.300 0.050 0.000 0.851 67 R HN 0.282 nan 8.270 nan 0.000 0.434 68 E N -0.309 119.976 120.200 0.141 0.000 2.150 68 E HA -0.104 4.243 4.350 -0.004 0.000 0.193 68 E C 1.878 178.588 176.600 0.184 0.000 0.985 68 E CA 0.974 57.469 56.400 0.159 0.000 0.814 68 E CB -0.003 29.793 29.700 0.159 0.000 0.752 68 E HN 0.132 nan 8.360 nan 0.000 0.466 69 V N 0.209 120.225 119.914 0.169 0.000 2.407 69 V HA -0.262 3.855 4.120 -0.004 0.000 0.248 69 V C 1.673 177.787 176.094 0.034 0.000 1.055 69 V CA 1.569 63.955 62.300 0.145 0.000 1.049 69 V CB -0.558 31.314 31.823 0.082 0.000 0.662 69 V HN 0.274 nan 8.190 nan 0.000 0.455 70 Y N 1.442 121.724 120.300 -0.031 0.000 2.114 70 Y HA -0.250 4.297 4.550 -0.004 0.000 0.284 70 Y C 2.784 178.659 175.900 -0.042 0.000 1.143 70 Y CA 2.123 60.170 58.100 -0.088 0.000 1.135 70 Y CB -0.307 38.098 38.460 -0.092 0.000 0.980 70 Y HN 0.490 nan 8.280 nan 0.000 0.499 71 E N -1.118 119.193 120.200 0.184 0.000 2.204 71 E HA -0.127 4.220 4.350 -0.004 0.000 0.194 71 E C 1.953 178.624 176.600 0.119 0.000 0.989 71 E CA 1.577 58.052 56.400 0.125 0.000 0.824 71 E CB -0.631 29.136 29.700 0.112 0.000 0.756 71 E HN 0.277 nan 8.360 nan 0.000 0.477 72 V N 1.420 121.427 119.914 0.154 0.000 2.591 72 V HA -0.121 3.996 4.120 -0.004 0.000 0.249 72 V C 2.488 178.722 176.094 0.233 0.000 1.053 72 V CA 1.501 63.903 62.300 0.171 0.000 1.068 72 V CB -0.231 31.740 31.823 0.247 0.000 0.689 72 V HN 0.471 nan 8.190 nan 0.000 0.462 73 A N -0.418 122.513 122.820 0.185 0.000 1.930 73 A HA -0.141 4.176 4.320 -0.004 0.000 0.217 73 A C 2.191 179.842 177.584 0.112 0.000 1.175 73 A CA 1.306 53.404 52.037 0.102 0.000 0.627 73 A CB -0.308 18.474 19.000 -0.363 0.000 0.815 73 A HN 0.476 nan 8.150 nan 0.000 0.443 74 E N 0.126 120.359 120.200 0.056 0.000 2.072 74 E HA -0.110 4.238 4.350 -0.004 0.000 0.191 74 E C 2.331 178.990 176.600 0.099 0.000 0.985 74 E CA 1.215 57.638 56.400 0.037 0.000 0.801 74 E CB -0.620 29.084 29.700 0.006 0.000 0.750 74 E HN 0.561 nan 8.360 nan 0.000 0.452 75 A N 0.982 123.861 122.820 0.097 0.000 1.933 75 A HA -0.114 4.203 4.320 -0.004 0.000 0.218 75 A C 2.301 179.977 177.584 0.154 0.000 1.175 75 A CA 1.072 53.164 52.037 0.092 0.000 0.628 75 A CB -0.520 18.502 19.000 0.037 0.000 0.814 75 A HN 0.182 nan 8.150 nan 0.000 0.444 76 L N -2.651 118.686 121.223 0.189 0.000 2.375 76 L HA -0.019 4.318 4.340 -0.004 0.000 0.215 76 L C 2.304 179.299 176.870 0.208 0.000 1.108 76 L CA 0.443 55.437 54.840 0.257 0.000 0.830 76 L CB -0.506 41.691 42.059 0.230 0.000 0.959 76 L HN 0.476 nan 8.230 nan 0.000 0.457 77 Y N 2.687 123.010 120.300 0.039 0.000 2.073 77 Y HA -0.278 4.270 4.550 -0.004 0.000 0.270 77 Y C -0.381 175.449 175.900 -0.115 0.000 1.226 77 Y CA 2.491 60.575 58.100 -0.027 0.000 1.117 77 Y CB -1.561 36.868 38.460 -0.052 0.000 0.939 77 Y HN 0.166 nan 8.280 nan 0.000 0.504 78 P HA -0.165 nan 4.420 nan 0.000 0.225 78 P C 0.562 177.524 177.300 -0.564 0.000 1.148 78 P CA 1.798 64.583 63.100 -0.524 0.000 0.779 78 P CB -0.308 31.024 31.700 -0.613 0.000 0.780 79 Y N -0.767 119.482 120.300 -0.084 0.000 2.481 79 Y HA 0.240 4.787 4.550 -0.004 0.000 0.258 79 Y C 1.633 177.482 175.900 -0.085 0.000 1.103 79 Y CA -0.625 57.430 58.100 -0.075 0.000 1.287 79 Y CB -0.778 37.649 38.460 -0.054 0.000 1.108 79 Y HN -0.230 nan 8.280 nan 0.000 0.529 80 L N 2.406 123.638 121.223 0.015 0.000 2.559 80 L HA 0.005 4.342 4.340 -0.004 0.000 0.282 80 L C 0.293 177.128 176.870 -0.059 0.000 1.232 80 L CA 0.679 55.514 54.840 -0.009 0.000 0.885 80 L CB 0.250 42.306 42.059 -0.006 0.000 1.131 80 L HN 0.136 nan 8.230 nan 0.000 0.498 81 R N 2.417 122.890 120.500 -0.046 0.000 2.604 81 R HA 0.361 4.698 4.340 -0.004 0.000 0.287 81 R C -0.619 175.632 176.300 -0.081 0.000 0.970 81 R CA -0.935 55.128 56.100 -0.061 0.000 0.946 81 R CB 1.409 31.681 30.300 -0.047 0.000 1.127 81 R HN 0.537 nan 8.270 nan 0.000 0.473 82 E N 0.316 120.465 120.200 -0.084 0.000 2.414 82 E HA 0.117 4.464 4.350 -0.004 0.000 0.263 82 E C 0.668 177.195 176.600 -0.121 0.000 1.000 82 E CA 0.790 57.131 56.400 -0.098 0.000 0.914 82 E CB 0.566 30.219 29.700 -0.079 0.000 0.948 82 E HN 0.891 nan 8.360 nan 0.000 0.444 83 G N 2.773 111.464 108.800 -0.181 0.000 2.176 83 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.232 83 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.232 83 G C 0.412 175.081 174.900 -0.386 0.000 0.986 83 G CA 0.136 45.089 45.100 -0.245 0.000 0.643 83 G HN 0.511 nan 8.290 nan 0.000 0.522 84 T N 0.392 114.750 114.554 -0.327 0.000 2.899 84 T HA 0.602 4.950 4.350 -0.004 0.000 0.284 84 T C -0.487 173.939 174.700 -0.457 0.000 1.004 84 T CA 0.214 62.137 62.100 -0.296 0.000 1.043 84 T CB 1.110 69.895 68.868 -0.138 0.000 1.013 84 T HN 0.210 nan 8.240 nan 0.000 0.518 85 Y N 0.221 120.451 120.300 -0.117 0.000 2.429 85 Y HA 0.449 4.996 4.550 -0.004 0.000 0.342 85 Y C -0.493 175.328 175.900 -0.132 0.000 1.004 85 Y CA -1.063 56.967 58.100 -0.115 0.000 1.075 85 Y CB 1.449 39.791 38.460 -0.197 0.000 1.214 85 Y HN 0.580 nan 8.280 nan 0.000 0.455 86 W N 5.048 126.293 121.300 -0.092 0.000 2.336 86 W HA 0.598 5.256 4.660 -0.003 0.000 0.315 86 W C -1.818 174.492 176.519 -0.348 0.000 1.016 86 W CA -1.182 56.054 57.345 -0.182 0.000 1.318 86 W CB 1.347 30.789 29.460 -0.030 0.000 1.247 86 W HN 0.238 nan 8.180 nan 0.000 0.414 87 V N 6.242 125.980 119.914 -0.293 0.000 2.334 87 V HA 0.021 4.138 4.120 -0.004 0.000 0.267 87 V C -0.155 175.873 176.094 -0.111 0.000 1.040 87 V CA -0.186 61.918 62.300 -0.326 0.000 0.866 87 V CB 1.099 32.526 31.823 -0.659 0.000 1.019 87 V HN 0.345 nan 8.190 nan 0.000 0.468 88 D N 4.445 124.807 120.400 -0.062 0.000 2.396 88 D HA 0.479 5.116 4.640 -0.004 0.000 0.225 88 D C 0.738 177.116 176.300 0.131 0.000 1.121 88 D CA -0.219 53.856 54.000 0.125 0.000 0.853 88 D CB 1.776 42.696 40.800 0.199 0.000 1.043 88 D HN 0.551 nan 8.370 nan 0.000 0.500 89 A N 3.226 126.138 122.820 0.152 0.000 2.251 89 A HA 0.126 4.444 4.320 -0.004 0.000 0.209 89 A C 1.045 178.732 177.584 0.171 0.000 1.187 89 A CA -0.030 52.099 52.037 0.154 0.000 0.823 89 A CB -0.232 18.849 19.000 0.136 0.000 0.846 89 A HN 0.489 nan 8.150 nan 0.000 0.486 90 T N 1.175 115.858 114.554 0.215 0.000 2.926 90 T HA 0.181 4.529 4.350 -0.004 0.000 0.307 90 T C 0.498 175.331 174.700 0.222 0.000 1.059 90 T CA 0.315 62.531 62.100 0.194 0.000 1.122 90 T CB 0.791 69.767 68.868 0.181 0.000 0.972 90 T HN 0.177 nan 8.240 nan 0.000 0.545 91 S N 2.381 118.167 115.700 0.144 0.000 2.681 91 S HA 0.426 4.893 4.470 -0.004 0.000 0.313 91 S C 0.851 175.445 174.600 -0.010 0.000 1.137 91 S CA -0.847 57.436 58.200 0.138 0.000 1.045 91 S CB -0.017 63.250 63.200 0.111 0.000 1.208 91 S HN 0.845 nan 8.310 nan 0.000 0.523 92 G N 1.751 110.347 108.800 -0.340 0.000 2.642 92 G HA2 0.513 4.470 3.960 -0.004 0.000 0.291 92 G HA3 0.513 4.470 3.960 -0.004 0.000 0.291 92 G C -0.867 173.712 174.900 -0.534 0.000 1.345 92 G CA -0.831 43.907 45.100 -0.602 0.000 1.043 92 G HN 0.544 nan 8.290 nan 0.000 0.528 93 E N 0.568 120.583 120.200 -0.307 0.000 2.200 93 E HA 0.180 4.527 4.350 -0.004 0.000 0.283 93 E C -1.659 174.926 176.600 -0.025 0.000 1.015 93 E CA -1.532 54.805 56.400 -0.105 0.000 0.819 93 E CB 2.353 32.029 29.700 -0.040 0.000 1.081 93 E HN 0.101 nan 8.360 nan 0.000 0.397 94 P HA -0.246 nan 4.420 nan 0.000 0.213 94 P C 1.163 178.514 177.300 0.086 0.000 1.170 94 P CA 1.183 64.368 63.100 0.142 0.000 0.902 94 P CB 0.347 32.114 31.700 0.112 0.000 0.789 95 E N -0.465 119.762 120.200 0.046 0.000 2.051 95 E HA -0.144 4.204 4.350 -0.004 0.000 0.192 95 E C 2.025 178.638 176.600 0.021 0.000 0.991 95 E CA 1.640 58.055 56.400 0.026 0.000 0.799 95 E CB -1.233 28.475 29.700 0.013 0.000 0.748 95 E HN 0.041 nan 8.360 nan 0.000 0.449 96 A N -0.265 122.575 122.820 0.034 0.000 1.972 96 A HA -0.154 4.163 4.320 -0.004 0.000 0.219 96 A C 2.384 180.002 177.584 0.056 0.000 1.169 96 A CA 1.885 53.982 52.037 0.099 0.000 0.635 96 A CB -0.576 18.503 19.000 0.132 0.000 0.810 96 A HN 0.260 nan 8.150 nan 0.000 0.446 97 S N -0.659 115.019 115.700 -0.037 0.000 2.406 97 S HA -0.089 4.379 4.470 -0.004 0.000 0.228 97 S C 2.038 176.457 174.600 -0.301 0.000 1.020 97 S CA 0.999 59.071 58.200 -0.213 0.000 0.965 97 S CB -0.237 63.025 63.200 0.104 0.000 0.798 97 S HN 0.617 nan 8.310 nan 0.000 0.488 98 R N 1.072 121.511 120.500 -0.102 0.000 2.075 98 R HA 0.065 4.403 4.340 -0.004 0.000 0.232 98 R C 2.515 178.740 176.300 -0.125 0.000 1.126 98 R CA 0.977 57.026 56.100 -0.085 0.000 0.963 98 R CB -0.213 30.078 30.300 -0.015 0.000 0.858 98 R HN 0.316 nan 8.270 nan 0.000 0.435 99 R N 0.457 120.904 120.500 -0.088 0.000 2.092 99 R HA -0.109 4.228 4.340 -0.004 0.000 0.231 99 R C 2.300 178.507 176.300 -0.155 0.000 1.119 99 R CA 0.941 57.004 56.100 -0.061 0.000 0.970 99 R CB -0.409 29.910 30.300 0.031 0.000 0.864 99 R HN 0.109 nan 8.270 nan 0.000 0.440 100 L N 0.860 121.884 121.223 -0.333 0.000 2.046 100 L HA -0.088 4.249 4.340 -0.004 0.000 0.208 100 L C 2.233 178.763 176.870 -0.566 0.000 1.077 100 L CA 1.891 56.336 54.840 -0.658 0.000 0.747 100 L CB -0.636 40.734 42.059 -1.148 0.000 0.896 100 L HN 0.101 nan 8.230 nan 0.000 0.432 101 A N -0.636 121.857 122.820 -0.545 0.000 1.883 101 A HA -0.240 4.078 4.320 -0.004 0.000 0.217 101 A C 2.144 179.639 177.584 -0.149 0.000 1.186 101 A CA 1.903 53.755 52.037 -0.307 0.000 0.624 101 A CB -0.666 18.244 19.000 -0.149 0.000 0.822 101 A HN 0.628 nan 8.150 nan 0.000 0.444 102 E N -0.939 119.183 120.200 -0.130 0.000 2.051 102 E HA -0.245 4.102 4.350 -0.004 0.000 0.192 102 E C 2.290 178.850 176.600 -0.068 0.000 0.991 102 E CA 1.365 57.721 56.400 -0.072 0.000 0.799 102 E CB -0.187 29.478 29.700 -0.059 0.000 0.748 102 E HN 0.506 nan 8.360 nan 0.000 0.449 103 R N 1.473 121.907 120.500 -0.111 0.000 2.083 103 R HA -0.134 4.203 4.340 -0.004 0.000 0.237 103 R C 2.136 178.427 176.300 -0.015 0.000 1.137 103 R CA 1.408 57.447 56.100 -0.102 0.000 0.951 103 R CB -0.700 29.485 30.300 -0.192 0.000 0.851 103 R HN 0.165 nan 8.270 nan 0.000 0.434 104 L N -0.151 121.028 121.223 -0.074 0.000 2.131 104 L HA -0.062 4.276 4.340 -0.004 0.000 0.210 104 L C 2.668 179.560 176.870 0.036 0.000 1.092 104 L CA 1.453 56.298 54.840 0.008 0.000 0.759 104 L CB -0.368 41.644 42.059 -0.080 0.000 0.903 104 L HN 0.221 nan 8.230 nan 0.000 0.435 105 R N 0.466 120.968 120.500 0.004 0.000 2.193 105 R HA -0.164 4.174 4.340 -0.004 0.000 0.229 105 R C 1.952 178.259 176.300 0.011 0.000 1.110 105 R CA 0.987 57.088 56.100 0.002 0.000 0.988 105 R CB -0.006 30.291 30.300 -0.004 0.000 0.871 105 R HN 0.413 nan 8.270 nan 0.000 0.458 106 E N -0.294 119.935 120.200 0.047 0.000 2.338 106 E HA -0.132 4.216 4.350 -0.004 0.000 0.197 106 E C 0.931 177.538 176.600 0.011 0.000 1.007 106 E CA 0.675 57.111 56.400 0.060 0.000 0.849 106 E CB 0.262 30.051 29.700 0.149 0.000 0.774 106 E HN 0.094 nan 8.360 nan 0.000 0.506 107 K N -0.634 119.758 120.400 -0.013 0.000 2.373 107 K HA 0.126 4.443 4.320 -0.004 0.000 0.202 107 K C 0.743 177.296 176.600 -0.079 0.000 1.025 107 K CA 0.468 56.692 56.287 -0.105 0.000 1.115 107 K CB 1.393 33.780 32.500 -0.189 0.000 0.858 107 K HN 0.211 nan 8.250 nan 0.000 0.525 108 G N 1.340 110.106 108.800 -0.056 0.000 2.143 108 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.248 108 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.248 108 G C 0.040 174.878 174.900 -0.103 0.000 0.991 108 G CA 0.223 45.278 45.100 -0.074 0.000 0.689 108 G HN 0.106 nan 8.290 nan 0.000 0.522 109 V N 0.991 120.868 119.914 -0.063 0.000 2.439 109 V HA 0.606 4.723 4.120 -0.004 0.000 0.282 109 V C 0.639 176.717 176.094 -0.027 0.000 1.039 109 V CA -0.024 62.243 62.300 -0.055 0.000 0.913 109 V CB 1.766 33.626 31.823 0.063 0.000 0.983 109 V HN 0.272 nan 8.190 nan 0.000 0.460 110 T N 5.288 119.796 114.554 -0.077 0.000 2.753 110 T HA 0.352 4.700 4.350 -0.004 0.000 0.297 110 T C -0.636 174.170 174.700 0.176 0.000 0.981 110 T CA -0.025 62.101 62.100 0.043 0.000 0.956 110 T CB 0.124 69.020 68.868 0.047 0.000 0.936 110 T HN 0.541 nan 8.240 nan 0.000 0.463 111 Y N 4.350 124.672 120.300 0.037 0.000 2.299 111 Y HA 0.629 5.177 4.550 -0.003 0.000 0.326 111 Y C -0.874 175.047 175.900 0.036 0.000 1.164 111 Y CA -0.927 57.191 58.100 0.029 0.000 1.234 111 Y CB 0.575 38.965 38.460 -0.117 0.000 1.219 111 Y HN 0.504 nan 8.280 nan 0.000 0.497 112 L N 6.225 127.086 121.223 -0.605 0.000 2.470 112 L HA 0.286 4.624 4.340 -0.004 0.000 0.268 112 L C -1.450 175.002 176.870 -0.696 0.000 0.964 112 L CA -1.196 53.394 54.840 -0.417 0.000 0.839 112 L CB 2.076 44.000 42.059 -0.224 0.000 1.276 112 L HN 0.676 nan 8.230 nan 0.000 0.403 113 D N 2.663 122.813 120.400 -0.418 0.000 2.312 113 D HA 0.379 5.017 4.640 -0.004 0.000 0.252 113 D C 0.038 176.155 176.300 -0.305 0.000 1.150 113 D CA -0.427 53.302 54.000 -0.452 0.000 0.870 113 D CB 2.276 42.598 40.800 -0.795 0.000 1.153 113 D HN 0.517 nan 8.370 nan 0.000 0.457 114 A N 3.366 126.078 122.820 -0.181 0.000 3.308 114 A HA 0.347 4.665 4.320 -0.004 0.000 0.275 114 A C -2.493 175.121 177.584 0.049 0.000 0.950 114 A CA -1.070 50.944 52.037 -0.038 0.000 0.987 114 A CB 0.362 19.379 19.000 0.030 0.000 1.146 114 A HN 0.424 nan 8.150 nan 0.000 0.488 115 P HA 0.318 nan 4.420 nan 0.000 0.271 115 P C 0.140 177.484 177.300 0.074 0.000 1.233 115 P CA 0.353 63.514 63.100 0.102 0.000 0.789 115 P CB 1.322 33.117 31.700 0.159 0.000 0.951 116 V N -2.647 117.296 119.914 0.049 0.000 3.141 116 V HA 0.875 4.993 4.120 -0.004 0.000 0.312 116 V C -0.577 175.504 176.094 -0.020 0.000 1.157 116 V CA -0.942 61.376 62.300 0.030 0.000 1.041 116 V CB 1.679 33.518 31.823 0.027 0.000 1.071 116 V HN 0.668 nan 8.190 nan 0.000 0.441 117 S N -0.496 115.193 115.700 -0.018 0.000 2.540 117 S HA 0.848 5.315 4.470 -0.004 0.000 0.275 117 S C 0.297 174.876 174.600 -0.035 0.000 1.123 117 S CA 0.551 58.721 58.200 -0.050 0.000 0.907 117 S CB 1.389 64.573 63.200 -0.027 0.000 1.081 117 S HN 2.563 nan 8.310 nan 0.000 0.476 118 G N 1.654 110.422 108.800 -0.054 0.000 3.254 118 G HA2 0.366 4.324 3.960 -0.004 0.000 0.219 118 G HA3 0.366 4.324 3.960 -0.004 0.000 0.219 118 G C 1.067 175.948 174.900 -0.031 0.000 0.964 118 G CA 0.531 45.616 45.100 -0.025 0.000 0.823 118 G HN 2.014 nan 8.290 nan 0.000 0.579 119 G N -0.636 108.116 108.800 -0.081 0.000 2.796 119 G HA2 0.143 4.100 3.960 -0.004 0.000 0.226 119 G HA3 0.143 4.100 3.960 -0.004 0.000 0.226 119 G C 1.154 176.039 174.900 -0.026 0.000 1.381 119 G CA 1.103 46.160 45.100 -0.072 0.000 0.867 119 G HN 1.734 nan 8.290 nan 0.000 0.552 120 T N -2.176 112.383 114.554 0.009 0.000 2.833 120 T HA -0.062 4.285 4.350 -0.004 0.000 0.269 120 T C 2.739 177.467 174.700 0.046 0.000 1.054 120 T CA 2.611 64.731 62.100 0.034 0.000 1.135 120 T CB -0.576 68.326 68.868 0.058 0.000 0.869 120 T HN 1.980 nan 8.240 nan 0.000 0.466 121 S N 1.618 117.345 115.700 0.045 0.000 2.383 121 S HA 0.095 4.562 4.470 -0.004 0.000 0.227 121 S C 2.413 177.041 174.600 0.046 0.000 1.026 121 S CA 0.847 59.076 58.200 0.048 0.000 0.981 121 S CB -1.314 61.912 63.200 0.043 0.000 0.818 121 S HN 0.635 nan 8.310 nan 0.000 0.472 122 G N 1.318 110.136 108.800 0.030 0.000 2.403 122 G HA2 0.167 4.124 3.960 -0.004 0.000 0.216 122 G HA3 0.167 4.124 3.960 -0.004 0.000 0.216 122 G C 1.654 176.572 174.900 0.031 0.000 1.154 122 G CA 0.655 45.769 45.100 0.022 0.000 0.784 122 G HN 0.756 nan 8.290 nan 0.000 0.538 123 A N 1.098 123.938 122.820 0.034 0.000 1.902 123 A HA -0.012 4.305 4.320 -0.004 0.000 0.217 123 A C 2.153 179.837 177.584 0.166 0.000 1.181 123 A CA 1.849 53.917 52.037 0.051 0.000 0.623 123 A CB -0.351 18.655 19.000 0.010 0.000 0.818 123 A HN 0.451 nan 8.150 nan 0.000 0.443 124 E N -0.297 119.991 120.200 0.148 0.000 2.106 124 E HA -0.061 4.287 4.350 -0.004 0.000 0.192 124 E C 2.134 178.906 176.600 0.288 0.000 0.984 124 E CA 0.899 57.413 56.400 0.190 0.000 0.806 124 E CB -0.236 29.534 29.700 0.117 0.000 0.750 124 E HN 0.612 nan 8.360 nan 0.000 0.458 125 A N 0.524 123.449 122.820 0.174 0.000 2.067 125 A HA 0.184 4.502 4.320 -0.004 0.000 0.217 125 A C 1.784 179.381 177.584 0.020 0.000 1.156 125 A CA 0.876 52.985 52.037 0.119 0.000 0.683 125 A CB -0.319 18.712 19.000 0.053 0.000 0.808 125 A HN 0.325 nan 8.150 nan 0.000 0.455 126 G N -0.580 108.136 108.800 -0.139 0.000 2.182 126 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.248 126 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.248 126 G C 0.492 175.253 174.900 -0.231 0.000 1.042 126 G CA 1.090 45.827 45.100 -0.606 0.000 0.775 126 G HN 1.399 nan 8.290 nan 0.000 0.501 127 T N -1.799 112.702 114.554 -0.089 0.000 3.228 127 T HA 0.599 4.946 4.350 -0.004 0.000 0.278 127 T C 0.929 175.627 174.700 -0.002 0.000 1.014 127 T CA -0.429 61.647 62.100 -0.040 0.000 0.904 127 T CB 0.333 69.189 68.868 -0.020 0.000 1.110 127 T HN 0.448 nan 8.240 nan 0.000 0.541 128 L N 1.935 123.175 121.223 0.027 0.000 2.483 128 L HA 0.266 4.604 4.340 -0.004 0.000 0.276 128 L C 0.568 177.477 176.870 0.065 0.000 1.213 128 L CA 0.015 54.889 54.840 0.058 0.000 0.843 128 L CB 0.296 42.419 42.059 0.108 0.000 1.107 128 L HN 0.187 nan 8.230 nan 0.000 0.487 129 T N 2.230 116.814 114.554 0.050 0.000 2.799 129 T HA 0.505 4.853 4.350 -0.004 0.000 0.286 129 T C 0.068 174.809 174.700 0.068 0.000 0.973 129 T CA -0.406 61.721 62.100 0.046 0.000 1.035 129 T CB 1.602 70.487 68.868 0.029 0.000 0.932 129 T HN 0.242 nan 8.240 nan 0.000 0.469 133 G N 0.137 108.951 108.800 0.023 0.000 2.626 133 G HA2 0.807 4.765 3.960 -0.004 0.000 0.304 133 G HA3 0.807 4.765 3.960 -0.004 0.000 0.304 133 G C -0.258 174.684 174.900 0.070 0.000 1.385 133 G CA 0.102 45.251 45.100 0.081 0.000 0.957 133 G HN 1.109 nan 8.290 nan 0.000 0.504 134 G N 2.028 110.926 108.800 0.164 0.000 2.356 134 G HA2 0.418 4.375 3.960 -0.004 0.000 0.288 134 G HA3 0.418 4.375 3.960 -0.004 0.000 0.288 134 G C -3.432 171.554 174.900 0.143 0.000 1.302 134 G CA -0.789 44.377 45.100 0.110 0.000 0.887 134 G HN 0.590 nan 8.290 nan 0.000 0.521 135 P HA 0.253 nan 4.420 nan 0.000 0.268 135 P C 0.691 177.995 177.300 0.008 0.000 1.205 135 P CA 0.067 63.213 63.100 0.077 0.000 0.771 135 P CB 0.725 32.465 31.700 0.067 0.000 0.858 136 E N 1.595 121.847 120.200 0.087 0.000 2.085 136 E HA -0.250 4.097 4.350 -0.004 0.000 0.194 136 E C 1.270 177.848 176.600 -0.036 0.000 0.994 136 E CA 1.432 57.856 56.400 0.041 0.000 0.801 136 E CB -0.130 29.641 29.700 0.119 0.000 0.743 136 E HN 0.535 nan 8.360 nan 0.000 0.453 137 E N 0.997 121.197 120.200 0.000 0.000 2.051 137 E HA -0.164 4.183 4.350 -0.004 0.000 0.192 137 E C 1.954 178.533 176.600 -0.035 0.000 0.991 137 E CA 1.304 57.703 56.400 -0.001 0.000 0.799 137 E CB -0.321 29.401 29.700 0.037 0.000 0.748 137 E HN 0.306 nan 8.360 nan 0.000 0.449 138 A N 0.549 123.356 122.820 -0.022 0.000 1.898 138 A HA -0.141 4.176 4.320 -0.004 0.000 0.216 138 A C 2.494 179.938 177.584 -0.233 0.000 1.181 138 A CA 1.352 53.340 52.037 -0.083 0.000 0.620 138 A CB -0.774 18.267 19.000 0.069 0.000 0.819 138 A HN 0.144 nan 8.150 nan 0.000 0.442 139 V N 0.184 119.962 119.914 -0.226 0.000 2.287 139 V HA -0.312 3.806 4.120 -0.004 0.000 0.248 139 V C 2.550 178.522 176.094 -0.202 0.000 1.053 139 V CA 2.440 64.574 62.300 -0.277 0.000 1.027 139 V CB -0.739 30.798 31.823 -0.476 0.000 0.646 139 V HN 0.794 nan 8.190 nan 0.000 0.447 140 E N -0.025 120.080 120.200 -0.158 0.000 2.153 140 E HA -0.288 4.059 4.350 -0.004 0.000 0.194 140 E C 2.316 178.840 176.600 -0.128 0.000 0.988 140 E CA 1.286 57.618 56.400 -0.114 0.000 0.811 140 E CB -0.009 29.647 29.700 -0.073 0.000 0.746 140 E HN 0.414 nan 8.360 nan 0.000 0.466 141 R N 0.155 120.548 120.500 -0.178 0.000 2.115 141 R HA -0.084 4.253 4.340 -0.004 0.000 0.226 141 R C 2.256 178.457 176.300 -0.164 0.000 1.100 141 R CA 1.450 57.426 56.100 -0.206 0.000 0.980 141 R CB -0.190 29.881 30.300 -0.381 0.000 0.875 141 R HN 0.253 nan 8.270 nan 0.000 0.445 142 V N -2.426 117.358 119.914 -0.216 0.000 3.052 142 V HA 0.134 4.252 4.120 -0.004 0.000 0.254 142 V C 1.960 178.071 176.094 0.029 0.000 1.100 142 V CA 0.610 62.878 62.300 -0.054 0.000 1.112 142 V CB -0.400 31.304 31.823 -0.199 0.000 0.738 142 V HN 0.125 nan 8.190 nan 0.000 0.469 143 R N 1.696 122.155 120.500 -0.068 0.000 2.133 143 R HA -0.117 4.220 4.340 -0.004 0.000 0.245 143 R C 0.119 176.363 176.300 -0.092 0.000 1.137 143 R CA 2.510 58.567 56.100 -0.071 0.000 0.947 143 R CB -1.961 28.287 30.300 -0.086 0.000 0.865 143 R HN 0.568 nan 8.270 nan 0.000 0.437 144 P HA -0.141 nan 4.420 nan 0.000 0.228 144 P C 0.472 177.575 177.300 -0.329 0.000 1.151 144 P CA 1.305 64.221 63.100 -0.306 0.000 0.770 144 P CB -0.000 31.423 31.700 -0.461 0.000 0.786 145 F N -0.694 119.258 119.950 0.003 0.000 2.749 145 F HA 0.212 4.736 4.527 -0.004 0.000 0.300 145 F C 1.570 177.428 175.800 0.097 0.000 1.103 145 F CA 0.021 58.048 58.000 0.046 0.000 1.342 145 F CB -0.414 38.539 39.000 -0.079 0.000 1.098 145 F HN -0.275 nan 8.300 nan 0.000 0.586 146 L N 0.816 122.075 121.223 0.061 0.000 2.511 146 L HA 0.207 4.544 4.340 -0.004 0.000 0.239 146 L C 1.644 178.252 176.870 -0.437 0.000 1.400 146 L CA -0.303 54.341 54.840 -0.327 0.000 1.226 146 L CB -0.582 41.338 42.059 -0.232 0.000 1.475 146 L HN 0.117 nan 8.230 nan 0.000 0.428 147 A N 0.747 123.388 122.820 -0.298 0.000 2.125 147 A HA -0.187 4.130 4.320 -0.004 0.000 0.219 147 A C 1.680 179.105 177.584 -0.265 0.000 1.156 147 A CA 1.107 53.031 52.037 -0.188 0.000 0.671 147 A CB -0.506 18.465 19.000 -0.047 0.000 0.794 147 A HN 0.763 nan 8.150 nan 0.000 0.459 148 Y N -2.834 117.395 120.300 -0.120 0.000 2.457 148 Y HA 0.697 5.245 4.550 -0.004 0.000 0.263 148 Y C 0.642 176.416 175.900 -0.210 0.000 1.164 148 Y CA -1.006 56.920 58.100 -0.289 0.000 1.274 148 Y CB -0.954 37.428 38.460 -0.130 0.000 1.097 148 Y HN 0.247 nan 8.280 nan 0.000 0.523 149 A N 0.740 123.486 122.820 -0.123 0.000 2.350 149 A HA 0.677 4.994 4.320 -0.004 0.000 0.318 149 A C 0.471 178.018 177.584 -0.061 0.000 1.132 149 A CA -0.636 51.395 52.037 -0.011 0.000 0.811 149 A CB 2.110 21.122 19.000 0.019 0.000 1.313 149 A HN 0.262 nan 8.150 nan 0.000 0.454 150 K N -0.176 120.210 120.400 -0.024 0.000 2.446 150 K HA 0.222 4.539 4.320 -0.004 0.000 0.238 150 K C 0.241 176.832 176.600 -0.015 0.000 1.193 150 K CA 0.050 56.319 56.287 -0.029 0.000 0.782 150 K CB 0.065 32.552 32.500 -0.022 0.000 1.506 150 K HN 0.450 nan 8.250 nan 0.000 0.417 151 K N 2.010 122.411 120.400 0.001 0.000 2.349 151 K HA 0.193 4.511 4.320 -0.004 0.000 0.288 151 K C -1.533 175.077 176.600 0.017 0.000 1.058 151 K CA -0.121 56.171 56.287 0.007 0.000 0.953 151 K CB 1.227 33.734 32.500 0.012 0.000 0.997 151 K HN 0.033 nan 8.250 nan 0.000 0.477 152 V N 5.701 125.622 119.914 0.013 0.000 2.443 152 V HA 0.417 4.534 4.120 -0.004 0.000 0.293 152 V C -0.929 175.181 176.094 0.028 0.000 1.021 152 V CA -0.958 61.354 62.300 0.020 0.000 0.848 152 V CB 1.688 33.513 31.823 0.003 0.000 0.998 152 V HN 0.546 nan 8.190 nan 0.000 0.424 153 V N 3.781 123.721 119.914 0.043 0.000 2.540 153 V HA 0.399 4.516 4.120 -0.004 0.000 0.302 153 V C -0.206 175.952 176.094 0.108 0.000 1.035 153 V CA -0.706 61.631 62.300 0.061 0.000 0.873 153 V CB 1.807 33.656 31.823 0.044 0.000 0.992 153 V HN 0.934 nan 8.190 nan 0.000 0.428 154 H N 3.820 122.886 119.070 -0.007 0.000 2.782 154 H HA 0.344 4.897 4.556 -0.004 0.000 0.285 154 H C 0.685 176.010 175.328 -0.005 0.000 1.093 154 H CA -0.459 55.583 56.048 -0.010 0.000 1.410 154 H CB 1.705 31.460 29.762 -0.011 0.000 1.439 154 H HN 0.627 nan 8.280 nan 0.000 0.469 155 V N 1.966 121.920 119.914 0.066 0.000 3.647 155 V HA 0.498 4.616 4.120 -0.004 0.000 0.279 155 V C 0.874 176.896 176.094 -0.118 0.000 1.314 155 V CA 0.658 62.933 62.300 -0.042 0.000 1.125 155 V CB -0.036 31.793 31.823 0.009 0.000 0.907 155 V HN 0.924 nan 8.190 nan 0.000 0.434 156 G N 0.361 109.042 108.800 -0.199 0.000 2.339 156 G HA2 0.229 4.186 3.960 -0.004 0.000 0.275 156 G HA3 0.229 4.186 3.960 -0.004 0.000 0.275 156 G C -3.366 171.546 174.900 0.020 0.000 1.323 156 G CA -0.167 44.838 45.100 -0.158 0.000 0.927 156 G HN 0.221 nan 8.290 nan 0.000 0.486 157 P HA 0.405 nan 4.420 nan 0.000 0.277 157 P C 0.501 177.859 177.300 0.095 0.000 1.276 157 P CA -0.200 62.955 63.100 0.091 0.000 0.788 157 P CB 0.526 32.260 31.700 0.056 0.000 1.114 158 V N 0.301 120.278 119.914 0.105 0.000 2.644 158 V HA 0.178 4.296 4.120 -0.004 0.000 0.305 158 V C 1.870 178.033 176.094 0.115 0.000 1.053 158 V CA 2.220 64.598 62.300 0.129 0.000 1.186 158 V CB -0.770 31.147 31.823 0.158 0.000 0.895 158 V HN 1.120 nan 8.190 nan 0.000 0.490 159 G N 3.969 112.846 108.800 0.128 0.000 2.279 159 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.223 159 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.223 159 G C 1.020 175.983 174.900 0.105 0.000 1.015 159 G CA 0.435 45.627 45.100 0.153 0.000 0.621 159 G HN 1.326 nan 8.290 nan 0.000 0.506 160 A N 0.776 123.634 122.820 0.062 0.000 1.972 160 A HA 0.363 4.680 4.320 -0.004 0.000 0.219 160 A C 2.732 180.336 177.584 0.034 0.000 1.169 160 A CA 2.373 54.437 52.037 0.045 0.000 0.635 160 A CB -0.968 18.049 19.000 0.028 0.000 0.810 160 A HN 1.656 nan 8.150 nan 0.000 0.446 161 G N -1.267 107.526 108.800 -0.011 0.000 2.404 161 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.215 161 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.215 161 G C 1.486 176.380 174.900 -0.009 0.000 1.174 161 G CA 1.028 46.100 45.100 -0.047 0.000 0.780 161 G HN 0.623 nan 8.290 nan 0.000 0.537 162 H N 0.922 120.039 119.070 0.077 0.000 2.387 162 H HA 0.029 4.582 4.556 -0.005 0.000 0.299 162 H C 2.891 178.253 175.328 0.057 0.000 1.090 162 H CA 1.136 57.228 56.048 0.073 0.000 1.332 162 H CB -0.530 29.284 29.762 0.087 0.000 1.386 162 H HN 0.383 nan 8.280 nan 0.000 0.516 163 A N 0.583 123.505 122.820 0.169 0.000 1.873 163 A HA -0.102 4.216 4.320 -0.004 0.000 0.215 163 A C 2.838 180.468 177.584 0.078 0.000 1.186 163 A CA 1.624 53.724 52.037 0.105 0.000 0.616 163 A CB -0.833 18.215 19.000 0.079 0.000 0.823 163 A HN 0.221 nan 8.150 nan 0.000 0.442 164 V N 0.416 120.369 119.914 0.066 0.000 2.407 164 V HA -0.231 3.886 4.120 -0.004 0.000 0.248 164 V C 2.576 178.703 176.094 0.055 0.000 1.055 164 V CA 2.405 64.735 62.300 0.050 0.000 1.049 164 V CB -0.636 31.210 31.823 0.038 0.000 0.662 164 V HN 0.648 nan 8.190 nan 0.000 0.455 165 K N 1.446 121.889 120.400 0.071 0.000 2.026 165 K HA -0.092 4.225 4.320 -0.004 0.000 0.208 165 K C 2.064 178.703 176.600 0.066 0.000 1.048 165 K CA 1.897 58.226 56.287 0.070 0.000 0.929 165 K CB -0.808 31.754 32.500 0.104 0.000 0.713 165 K HN 0.352 nan 8.250 nan 0.000 0.439 166 A N 0.955 123.822 122.820 0.078 0.000 1.877 166 A HA -0.116 4.202 4.320 -0.004 0.000 0.216 166 A C 2.114 179.726 177.584 0.047 0.000 1.186 166 A CA 1.676 53.751 52.037 0.063 0.000 0.620 166 A CB -0.605 18.433 19.000 0.063 0.000 0.822 166 A HN 0.321 nan 8.150 nan 0.000 0.443 167 I N 0.522 121.119 120.570 0.046 0.000 2.252 167 I HA -0.203 3.964 4.170 -0.004 0.000 0.245 167 I C 2.222 178.361 176.117 0.038 0.000 1.102 167 I CA 1.870 63.193 61.300 0.038 0.000 1.385 167 I CB -1.742 36.281 38.000 0.037 0.000 1.064 167 I HN 0.537 nan 8.210 nan 0.000 0.414 168 N N 1.670 120.393 118.700 0.038 0.000 2.069 168 N HA -0.229 4.508 4.740 -0.004 0.000 0.191 168 N C 1.496 177.028 175.510 0.037 0.000 1.031 168 N CA 1.872 54.943 53.050 0.035 0.000 0.852 168 N CB -0.141 38.364 38.487 0.030 0.000 1.018 168 N HN 0.193 nan 8.380 nan 0.000 0.423 169 N N -0.361 118.361 118.700 0.036 0.000 2.309 169 N HA 0.040 4.777 4.740 -0.004 0.000 0.182 169 N C 1.347 176.871 175.510 0.023 0.000 1.018 169 N CA 0.991 54.066 53.050 0.041 0.000 0.876 169 N CB -0.348 38.175 38.487 0.059 0.000 0.972 169 N HN 0.435 nan 8.380 nan 0.000 0.434 170 A N 0.456 123.288 122.820 0.020 0.000 1.930 170 A HA -0.015 4.302 4.320 -0.004 0.000 0.217 170 A C 2.110 179.715 177.584 0.035 0.000 1.175 170 A CA 0.802 52.844 52.037 0.010 0.000 0.627 170 A CB -0.546 18.466 19.000 0.020 0.000 0.815 170 A HN 0.206 nan 8.150 nan 0.000 0.443 171 L N -0.420 120.831 121.223 0.047 0.000 2.056 171 L HA -0.129 4.208 4.340 -0.004 0.000 0.207 171 L C 2.606 179.526 176.870 0.084 0.000 1.078 171 L CA 0.881 55.759 54.840 0.064 0.000 0.749 171 L CB -0.589 41.503 42.059 0.056 0.000 0.901 171 L HN 0.445 nan 8.230 nan 0.000 0.433 172 L N 0.643 121.914 121.223 0.079 0.000 2.012 172 L HA -0.211 4.126 4.340 -0.004 0.000 0.210 172 L C 2.677 179.631 176.870 0.140 0.000 1.073 172 L CA 2.307 57.213 54.840 0.110 0.000 0.748 172 L CB -0.911 41.218 42.059 0.116 0.000 0.891 172 L HN 0.230 nan 8.230 nan 0.000 0.431 173 A N -0.295 122.566 122.820 0.069 0.000 1.883 173 A HA -0.180 4.138 4.320 -0.004 0.000 0.217 173 A C 2.345 180.127 177.584 0.330 0.000 1.186 173 A CA 2.251 54.300 52.037 0.020 0.000 0.624 173 A CB -1.029 17.758 19.000 -0.356 0.000 0.822 173 A HN 0.354 nan 8.150 nan 0.000 0.444 174 V N 0.946 120.997 119.914 0.229 0.000 2.295 174 V HA -0.274 3.844 4.120 -0.004 0.000 0.246 174 V C 2.341 178.593 176.094 0.263 0.000 1.049 174 V CA 2.212 64.666 62.300 0.257 0.000 1.024 174 V CB -1.058 30.860 31.823 0.158 0.000 0.648 174 V HN 0.569 nan 8.190 nan 0.000 0.447 175 N N 0.192 119.010 118.700 0.197 0.000 2.069 175 N HA -0.167 4.570 4.740 -0.004 0.000 0.191 175 N C 1.644 177.265 175.510 0.186 0.000 1.031 175 N CA 1.504 54.652 53.050 0.163 0.000 0.852 175 N CB -0.650 37.911 38.487 0.124 0.000 1.018 175 N HN 0.400 nan 8.380 nan 0.000 0.423 176 L N 0.285 121.649 121.223 0.235 0.000 2.027 176 L HA -0.057 4.281 4.340 -0.004 0.000 0.206 176 L C 2.156 179.178 176.870 0.254 0.000 1.074 176 L CA 1.524 56.505 54.840 0.234 0.000 0.745 176 L CB -0.692 41.538 42.059 0.285 0.000 0.898 176 L HN 0.334 nan 8.230 nan 0.000 0.433 177 W N 0.358 121.771 121.300 0.189 0.000 2.379 177 W HA -0.170 4.487 4.660 -0.003 0.000 0.307 177 W C 2.240 178.799 176.519 0.067 0.000 1.200 177 W CA 2.034 59.433 57.345 0.090 0.000 1.297 177 W CB -0.322 29.178 29.460 0.067 0.000 1.140 177 W HN 0.361 nan 8.180 nan 0.000 0.507 178 A N 1.015 124.018 122.820 0.304 0.000 1.902 178 A HA -0.102 4.216 4.320 -0.004 0.000 0.217 178 A C 2.179 179.793 177.584 0.049 0.000 1.181 178 A CA 2.724 54.869 52.037 0.180 0.000 0.623 178 A CB -1.308 17.803 19.000 0.186 0.000 0.818 178 A HN 0.294 nan 8.150 nan 0.000 0.443 179 A N -0.463 122.386 122.820 0.049 0.000 1.933 179 A HA 0.099 4.416 4.320 -0.004 0.000 0.218 179 A C 2.408 179.959 177.584 -0.056 0.000 1.175 179 A CA 1.983 54.025 52.037 0.009 0.000 0.628 179 A CB -1.385 17.631 19.000 0.026 0.000 0.814 179 A HN 0.730 nan 8.150 nan 0.000 0.444 180 G N -0.408 108.316 108.800 -0.127 0.000 2.421 180 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.216 180 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.216 180 G C 1.420 176.171 174.900 -0.249 0.000 1.171 180 G CA 0.992 45.951 45.100 -0.236 0.000 0.775 180 G HN 0.659 nan 8.290 nan 0.000 0.543 181 E N 0.144 120.175 120.200 -0.280 0.000 2.058 181 E HA -0.083 4.264 4.350 -0.004 0.000 0.194 181 E C 2.783 179.343 176.600 -0.067 0.000 0.997 181 E CA 0.749 57.053 56.400 -0.160 0.000 0.801 181 E CB -0.373 29.292 29.700 -0.059 0.000 0.746 181 E HN 0.394 nan 8.360 nan 0.000 0.450 182 G N 1.261 110.036 108.800 -0.042 0.000 2.421 182 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.216 182 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.216 182 G C 1.599 176.485 174.900 -0.024 0.000 1.171 182 G CA 0.444 45.534 45.100 -0.016 0.000 0.775 182 G HN 0.072 nan 8.290 nan 0.000 0.543 183 L N 0.107 121.306 121.223 -0.039 0.000 2.093 183 L HA 0.010 4.347 4.340 -0.004 0.000 0.208 183 L C 2.718 179.565 176.870 -0.037 0.000 1.085 183 L CA 0.202 55.021 54.840 -0.036 0.000 0.755 183 L CB -0.352 41.681 42.059 -0.043 0.000 0.904 183 L HN 0.152 nan 8.230 nan 0.000 0.435 184 L N 0.339 121.530 121.223 -0.054 0.000 2.012 184 L HA -0.212 4.125 4.340 -0.004 0.000 0.210 184 L C 2.704 179.563 176.870 -0.019 0.000 1.073 184 L CA 2.347 57.162 54.840 -0.042 0.000 0.748 184 L CB -0.983 41.041 42.059 -0.060 0.000 0.891 184 L HN 0.252 nan 8.230 nan 0.000 0.431 185 A N -0.055 122.756 122.820 -0.015 0.000 1.902 185 A HA -0.204 4.114 4.320 -0.004 0.000 0.217 185 A C 2.305 179.887 177.584 -0.003 0.000 1.181 185 A CA 1.734 53.769 52.037 -0.003 0.000 0.623 185 A CB -0.665 18.336 19.000 0.001 0.000 0.818 185 A HN 0.519 nan 8.150 nan 0.000 0.443 186 L N -0.641 120.578 121.223 -0.007 0.000 2.017 186 L HA -0.167 4.170 4.340 -0.004 0.000 0.208 186 L C 2.545 179.411 176.870 -0.006 0.000 1.073 186 L CA 1.240 56.077 54.840 -0.005 0.000 0.745 186 L CB -0.704 41.351 42.059 -0.007 0.000 0.894 186 L HN 0.241 nan 8.230 nan 0.000 0.432 187 V N -0.041 119.868 119.914 -0.009 0.000 2.392 187 V HA -0.297 3.820 4.120 -0.004 0.000 0.249 187 V C 2.529 178.621 176.094 -0.003 0.000 1.059 187 V CA 1.806 64.102 62.300 -0.008 0.000 1.051 187 V CB -0.512 31.304 31.823 -0.011 0.000 0.658 187 V HN 0.349 nan 8.190 nan 0.000 0.455 188 K N 0.923 121.322 120.400 -0.002 0.000 2.209 188 K HA -0.172 4.145 4.320 -0.004 0.000 0.204 188 K C 1.850 178.451 176.600 0.002 0.000 1.048 188 K CA 1.267 57.555 56.287 0.002 0.000 0.940 188 K CB -0.193 32.311 32.500 0.006 0.000 0.729 188 K HN 0.779 nan 8.250 nan 0.000 0.451 189 Q N -1.719 118.082 119.800 0.001 0.000 2.201 189 Q HA 0.262 4.599 4.340 -0.004 0.000 0.217 189 Q C 0.497 176.498 176.000 0.001 0.000 0.860 189 Q CA 0.277 56.081 55.803 0.002 0.000 0.984 189 Q CB 0.463 29.202 28.738 0.002 0.000 1.095 189 Q HN 0.194 nan 8.270 nan 0.000 0.477 190 G N 0.077 108.877 108.800 -0.000 0.000 2.175 190 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.244 190 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.244 190 G C 0.094 174.993 174.900 -0.002 0.000 0.982 190 G CA 0.004 45.104 45.100 -0.001 0.000 0.641 190 G HN 0.285 nan 8.290 nan 0.000 0.527 191 V N 1.255 121.167 119.914 -0.003 0.000 2.649 191 V HA 0.580 4.697 4.120 -0.004 0.000 0.292 191 V C 1.225 177.316 176.094 -0.006 0.000 1.055 191 V CA 0.434 62.732 62.300 -0.004 0.000 1.023 191 V CB 1.694 33.515 31.823 -0.004 0.000 0.992 191 V HN 0.617 nan 8.190 nan 0.000 0.480 192 S N 3.663 119.359 115.700 -0.006 0.000 2.481 192 S HA 0.359 4.826 4.470 -0.004 0.000 0.276 192 S C 1.245 175.839 174.600 -0.011 0.000 1.247 192 S CA -0.093 58.102 58.200 -0.008 0.000 1.053 192 S CB 1.038 64.233 63.200 -0.008 0.000 0.925 192 S HN 0.961 nan 8.310 nan 0.000 0.491 193 A N 4.505 127.316 122.820 -0.014 0.000 1.902 193 A HA -0.086 4.231 4.320 -0.004 0.000 0.217 193 A C 2.018 179.591 177.584 -0.019 0.000 1.181 193 A CA 1.731 53.757 52.037 -0.018 0.000 0.623 193 A CB -0.829 18.157 19.000 -0.024 0.000 0.818 193 A HN 0.967 nan 8.150 nan 0.000 0.443 194 E N -0.282 119.906 120.200 -0.020 0.000 2.031 194 E HA -0.232 4.116 4.350 -0.004 0.000 0.193 194 E C 1.802 178.394 176.600 -0.014 0.000 0.994 194 E CA 1.376 57.765 56.400 -0.020 0.000 0.800 194 E CB -0.046 29.642 29.700 -0.019 0.000 0.752 194 E HN 0.339 nan 8.360 nan 0.000 0.447 195 K N 0.170 120.563 120.400 -0.011 0.000 2.097 195 K HA -0.062 4.256 4.320 -0.004 0.000 0.205 195 K C 2.042 178.638 176.600 -0.006 0.000 1.050 195 K CA 0.993 57.276 56.287 -0.008 0.000 0.938 195 K CB -0.427 32.070 32.500 -0.006 0.000 0.718 195 K HN 0.204 nan 8.250 nan 0.000 0.442 196 A N 1.500 124.316 122.820 -0.007 0.000 1.902 196 A HA -0.119 4.198 4.320 -0.004 0.000 0.217 196 A C 2.322 179.903 177.584 -0.005 0.000 1.181 196 A CA 1.229 53.263 52.037 -0.005 0.000 0.623 196 A CB -0.654 18.342 19.000 -0.007 0.000 0.818 196 A HN 0.184 nan 8.150 nan 0.000 0.443 197 L N -0.934 120.284 121.223 -0.008 0.000 2.141 197 L HA -0.177 4.160 4.340 -0.004 0.000 0.209 197 L C 2.629 179.496 176.870 -0.004 0.000 1.094 197 L CA 1.576 56.412 54.840 -0.007 0.000 0.763 197 L CB -0.399 41.653 42.059 -0.013 0.000 0.908 197 L HN 0.583 nan 8.230 nan 0.000 0.437 198 E N -0.033 120.164 120.200 -0.005 0.000 2.077 198 E HA -0.201 4.147 4.350 -0.004 0.000 0.193 198 E C 2.194 178.794 176.600 -0.000 0.000 0.989 198 E CA 1.471 57.869 56.400 -0.003 0.000 0.800 198 E CB 0.179 29.877 29.700 -0.004 0.000 0.746 198 E HN 0.269 nan 8.360 nan 0.000 0.452 199 V N 1.184 121.098 119.914 0.000 0.000 2.270 199 V HA -0.257 3.860 4.120 -0.004 0.000 0.245 199 V C 2.381 178.478 176.094 0.005 0.000 1.043 199 V CA 1.623 63.925 62.300 0.003 0.000 1.014 199 V CB -0.394 31.430 31.823 0.002 0.000 0.645 199 V HN 0.322 nan 8.190 nan 0.000 0.447 200 I N 0.729 121.302 120.570 0.005 0.000 2.208 200 I HA -0.248 3.919 4.170 -0.004 0.000 0.245 200 I C 2.096 178.219 176.117 0.010 0.000 1.097 200 I CA 1.489 62.794 61.300 0.009 0.000 1.363 200 I CB -0.510 37.495 38.000 0.009 0.000 1.051 200 I HN 0.358 nan 8.210 nan 0.000 0.413 201 N N 0.824 119.529 118.700 0.008 0.000 2.550 201 N HA -0.018 4.720 4.740 -0.004 0.000 0.186 201 N C 1.227 176.742 175.510 0.009 0.000 1.110 201 N CA 1.014 54.070 53.050 0.009 0.000 0.912 201 N CB 0.155 38.646 38.487 0.006 0.000 0.968 201 N HN 0.357 nan 8.380 nan 0.000 0.448 202 A N -0.982 121.842 122.820 0.008 0.000 2.431 202 A HA 0.360 4.677 4.320 -0.004 0.000 0.239 202 A C 0.743 178.332 177.584 0.009 0.000 1.230 202 A CA -0.191 51.851 52.037 0.007 0.000 0.928 202 A CB 0.485 19.489 19.000 0.005 0.000 1.006 202 A HN 0.047 nan 8.150 nan 0.000 0.520 203 S N -1.050 114.656 115.700 0.010 0.000 2.823 203 S HA 0.369 4.836 4.470 -0.004 0.000 0.316 203 S C 1.398 176.006 174.600 0.015 0.000 1.116 203 S CA 0.122 58.330 58.200 0.012 0.000 0.911 203 S CB 1.377 64.584 63.200 0.011 0.000 1.276 203 S HN 0.579 nan 8.310 nan 0.000 0.565 204 S N 0.347 116.056 115.700 0.016 0.000 2.442 204 S HA -0.027 4.440 4.470 -0.004 0.000 0.236 204 S C 1.584 176.197 174.600 0.022 0.000 1.007 204 S CA 1.013 59.224 58.200 0.018 0.000 0.965 204 S CB -0.824 62.387 63.200 0.018 0.000 0.773 204 S HN 0.871 nan 8.310 nan 0.000 0.504 205 G N 2.158 110.971 108.800 0.022 0.000 2.920 205 G HA2 0.087 4.045 3.960 -0.004 0.000 0.208 205 G HA3 0.087 4.045 3.960 -0.004 0.000 0.208 205 G C 0.570 175.487 174.900 0.029 0.000 1.159 205 G CA -0.579 44.537 45.100 0.027 0.000 0.784 205 G HN 0.765 nan 8.290 nan 0.000 0.535 206 R N 0.350 120.865 120.500 0.025 0.000 2.679 206 R HA 0.451 4.788 4.340 -0.004 0.000 0.268 206 R C -0.359 175.961 176.300 0.032 0.000 1.044 206 R CA 0.347 56.462 56.100 0.026 0.000 1.105 206 R CB 0.446 30.759 30.300 0.021 0.000 0.989 206 R HN 0.138 nan 8.270 nan 0.000 0.447 207 S N -0.082 115.640 115.700 0.036 0.000 2.625 207 S HA 0.113 4.581 4.470 -0.004 0.000 0.271 207 S C 0.147 174.772 174.600 0.043 0.000 1.161 207 S CA -0.642 57.584 58.200 0.043 0.000 0.820 207 S CB 1.446 64.680 63.200 0.056 0.000 1.137 207 S HN 0.796 nan 8.310 nan 0.000 0.470 208 N N 0.996 119.724 118.700 0.048 0.000 2.205 208 N HA -0.105 4.632 4.740 -0.004 0.000 0.186 208 N C 1.745 177.288 175.510 0.055 0.000 1.015 208 N CA 2.144 55.223 53.050 0.048 0.000 0.862 208 N CB -0.538 37.980 38.487 0.053 0.000 0.986 208 N HN 0.773 nan 8.380 nan 0.000 0.429 209 A N -0.487 122.373 122.820 0.067 0.000 1.877 209 A HA -0.143 4.174 4.320 -0.004 0.000 0.216 209 A C 2.366 179.976 177.584 0.043 0.000 1.186 209 A CA 2.326 54.406 52.037 0.071 0.000 0.620 209 A CB -1.495 17.562 19.000 0.094 0.000 0.822 209 A HN 0.617 nan 8.150 nan 0.000 0.443 210 T N -2.406 112.170 114.554 0.037 0.000 2.985 210 T HA -0.003 4.344 4.350 -0.004 0.000 0.266 210 T C 1.501 176.209 174.700 0.012 0.000 1.076 210 T CA 1.346 63.458 62.100 0.020 0.000 1.135 210 T CB -0.192 68.688 68.868 0.020 0.000 0.890 210 T HN 0.625 nan 8.240 nan 0.000 0.480 211 E N 1.480 121.691 120.200 0.019 0.000 2.060 211 E HA 0.060 4.407 4.350 -0.004 0.000 0.189 211 E C 1.470 178.077 176.600 0.011 0.000 0.974 211 E CA 0.736 57.144 56.400 0.014 0.000 0.808 211 E CB 0.103 29.814 29.700 0.018 0.000 0.768 211 E HN 0.474 nan 8.360 nan 0.000 0.453 212 N N -0.482 118.229 118.700 0.020 0.000 2.171 212 N HA 0.174 4.911 4.740 -0.004 0.000 0.212 212 N C 1.119 176.641 175.510 0.021 0.000 1.184 212 N CA 0.208 53.270 53.050 0.020 0.000 0.888 212 N CB 1.392 39.897 38.487 0.030 0.000 1.038 212 N HN 0.107 nan 8.380 nan 0.000 0.517 213 L N -0.245 120.987 121.223 0.016 0.000 2.614 213 L HA 0.340 4.677 4.340 -0.004 0.000 0.185 213 L C 1.861 178.706 176.870 -0.041 0.000 1.098 213 L CA 0.137 54.980 54.840 0.005 0.000 0.852 213 L CB 0.060 42.136 42.059 0.028 0.000 1.213 213 L HN -0.109 nan 8.230 nan 0.000 0.491 214 I N 0.970 121.519 120.570 -0.036 0.000 2.179 214 I HA -0.171 3.996 4.170 -0.004 0.000 0.242 214 I C -0.531 175.531 176.117 -0.091 0.000 1.088 214 I CA 1.536 62.797 61.300 -0.065 0.000 1.357 214 I CB -1.317 36.661 38.000 -0.038 0.000 1.051 214 I HN 0.186 nan 8.210 nan 0.000 0.409 215 P HA -0.158 nan 4.420 nan 0.000 0.216 215 P C 1.382 178.631 177.300 -0.085 0.000 1.153 215 P CA 1.367 64.428 63.100 -0.065 0.000 0.848 215 P CB 0.031 31.708 31.700 -0.038 0.000 0.787 216 Q N -1.121 118.632 119.800 -0.077 0.000 2.245 216 Q HA 0.012 4.350 4.340 -0.004 0.000 0.201 216 Q C 2.046 177.966 176.000 -0.134 0.000 0.955 216 Q CA 1.255 57.010 55.803 -0.080 0.000 0.870 216 Q CB -0.252 28.460 28.738 -0.043 0.000 0.945 216 Q HN 0.273 nan 8.270 nan 0.000 0.461 217 R N -1.161 119.223 120.500 -0.192 0.000 2.191 217 R HA 0.188 4.525 4.340 -0.004 0.000 0.196 217 R C 1.858 177.723 176.300 -0.725 0.000 0.991 217 R CA 0.585 56.483 56.100 -0.338 0.000 1.075 217 R CB 0.315 30.477 30.300 -0.232 0.000 1.040 217 R HN 0.036 nan 8.270 nan 0.000 0.526 218 V N 1.109 120.680 119.914 -0.572 0.000 2.341 218 V HA -0.099 4.019 4.120 -0.004 0.000 0.240 218 V C 2.002 177.877 176.094 -0.366 0.000 1.035 218 V CA 1.089 63.002 62.300 -0.646 0.000 1.033 218 V CB -0.306 31.364 31.823 -0.256 0.000 0.678 218 V HN 0.060 nan 8.190 nan 0.000 0.464 219 L N 1.267 122.363 121.223 -0.212 0.000 2.079 219 L HA -0.165 4.172 4.340 -0.004 0.000 0.210 219 L C 2.699 179.495 176.870 -0.124 0.000 1.081 219 L CA 2.623 57.387 54.840 -0.127 0.000 0.752 219 L CB -1.385 40.621 42.059 -0.088 0.000 0.896 219 L HN 0.648 nan 8.230 nan 0.000 0.433 220 T N -4.730 109.726 114.554 -0.164 0.000 3.055 220 T HA -0.057 4.291 4.350 -0.004 0.000 0.265 220 T C 1.112 175.737 174.700 -0.125 0.000 1.111 220 T CA 0.069 62.094 62.100 -0.125 0.000 1.118 220 T CB 0.017 68.814 68.868 -0.119 0.000 0.909 220 T HN 0.222 nan 8.240 nan 0.000 0.501 221 R N -0.422 119.945 120.500 -0.222 0.000 3.963 221 R HA -0.175 4.162 4.340 -0.004 0.000 0.394 221 R C 1.402 177.676 176.300 -0.043 0.000 1.131 221 R CA 0.934 56.968 56.100 -0.110 0.000 1.059 221 R CB -2.513 27.813 30.300 0.044 0.000 1.614 221 R HN 0.652 nan 8.270 nan 0.000 0.546 222 A N 0.455 123.173 122.820 -0.170 0.000 1.873 222 A HA 0.071 4.388 4.320 -0.004 0.000 0.215 222 A C 0.725 178.347 177.584 0.063 0.000 1.186 222 A CA 1.182 53.189 52.037 -0.049 0.000 0.616 222 A CB -0.400 18.555 19.000 -0.074 0.000 0.823 222 A HN 0.329 nan 8.150 nan 0.000 0.442 223 F N -0.566 119.382 119.950 -0.003 0.000 2.829 223 F HA -0.133 4.391 4.527 -0.004 0.000 0.237 223 F C -1.750 174.061 175.800 0.018 0.000 1.017 223 F CA 0.124 58.125 58.000 0.001 0.000 0.882 223 F CB -1.905 37.090 39.000 -0.010 0.000 0.795 223 F HN 0.260 nan 8.300 nan 0.000 0.848 224 P HA 0.133 nan 4.420 nan 0.000 0.272 224 P C -0.234 177.154 177.300 0.146 0.000 1.223 224 P CA -0.356 62.813 63.100 0.115 0.000 0.784 224 P CB 1.119 32.864 31.700 0.076 0.000 0.923 225 K N 1.462 121.935 120.400 0.122 0.000 2.264 225 K HA 0.304 4.621 4.320 -0.004 0.000 0.277 225 K C 0.720 177.402 176.600 0.137 0.000 1.067 225 K CA 0.059 56.425 56.287 0.130 0.000 0.900 225 K CB -0.324 32.230 32.500 0.089 0.000 1.124 225 K HN 0.565 nan 8.250 nan 0.000 0.469 226 T N 1.091 115.762 114.554 0.195 0.000 3.010 226 T HA 0.267 4.614 4.350 -0.004 0.000 0.253 226 T C -0.449 174.403 174.700 0.254 0.000 0.939 226 T CA -0.257 61.957 62.100 0.190 0.000 0.910 226 T CB -0.103 68.875 68.868 0.183 0.000 1.226 226 T HN 0.277 nan 8.240 nan 0.000 0.508 227 F N 2.809 122.799 119.950 0.066 0.000 2.831 227 F HA 0.776 5.301 4.527 -0.005 0.000 0.346 227 F C -0.365 175.447 175.800 0.020 0.000 1.224 227 F CA -2.005 55.959 58.000 -0.060 0.000 1.048 227 F CB 0.994 39.765 39.000 -0.382 0.000 1.339 227 F HN 0.350 nan 8.300 nan 0.000 0.514 228 A N 5.206 127.930 122.820 -0.160 0.000 2.567 228 A HA 0.194 4.512 4.320 -0.004 0.000 0.240 228 A C 1.159 178.481 177.584 -0.437 0.000 1.053 228 A CA 0.035 51.942 52.037 -0.216 0.000 0.755 228 A CB 0.106 19.043 19.000 -0.104 0.000 0.978 228 A HN 1.081 nan 8.150 nan 0.000 0.507 229 L N 3.853 124.962 121.223 -0.190 0.000 2.079 229 L HA -0.056 4.281 4.340 -0.004 0.000 0.210 229 L C 2.245 179.025 176.870 -0.150 0.000 1.081 229 L CA 2.838 57.604 54.840 -0.123 0.000 0.752 229 L CB -1.000 41.064 42.059 0.009 0.000 0.896 229 L HN 0.782 nan 8.230 nan 0.000 0.433 230 G N -0.497 108.231 108.800 -0.121 0.000 2.442 230 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.219 230 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.219 230 G C 1.598 176.434 174.900 -0.107 0.000 1.141 230 G CA 1.094 46.146 45.100 -0.080 0.000 0.763 230 G HN 0.459 nan 8.290 nan 0.000 0.554 231 L N -0.473 120.633 121.223 -0.194 0.000 2.109 231 L HA 0.041 4.379 4.340 -0.004 0.000 0.207 231 L C 2.641 179.427 176.870 -0.140 0.000 1.086 231 L CA 0.283 55.043 54.840 -0.132 0.000 0.760 231 L CB -0.339 41.680 42.059 -0.067 0.000 0.910 231 L HN 0.220 nan 8.230 nan 0.000 0.437 232 L N -0.510 120.474 121.223 -0.399 0.000 2.093 232 L HA -0.130 4.207 4.340 -0.004 0.000 0.208 232 L C 2.321 179.131 176.870 -0.099 0.000 1.085 232 L CA 1.591 56.315 54.840 -0.194 0.000 0.755 232 L CB -0.342 41.550 42.059 -0.277 0.000 0.904 232 L HN -0.082 nan 8.230 nan 0.000 0.435 233 V N 0.245 120.108 119.914 -0.084 0.000 2.427 233 V HA -0.253 3.864 4.120 -0.004 0.000 0.248 233 V C 2.718 178.803 176.094 -0.015 0.000 1.051 233 V CA 1.896 64.179 62.300 -0.029 0.000 1.048 233 V CB -0.875 30.951 31.823 0.005 0.000 0.666 233 V HN 0.517 nan 8.190 nan 0.000 0.456 234 K N 0.346 120.740 120.400 -0.011 0.000 2.063 234 K HA -0.243 4.075 4.320 -0.004 0.000 0.208 234 K C 1.744 178.357 176.600 0.021 0.000 1.048 234 K CA 2.116 58.409 56.287 0.009 0.000 0.928 234 K CB -0.504 32.008 32.500 0.019 0.000 0.713 234 K HN 0.452 nan 8.250 nan 0.000 0.442 235 D N 1.145 121.569 120.400 0.040 0.000 2.117 235 D HA -0.140 4.498 4.640 -0.004 0.000 0.197 235 D C 2.161 178.476 176.300 0.024 0.000 0.987 235 D CA 0.909 54.942 54.000 0.054 0.000 0.829 235 D CB -0.235 40.627 40.800 0.104 0.000 0.961 235 D HN 0.226 nan 8.370 nan 0.000 0.460 236 L N 0.678 121.899 121.223 -0.003 0.000 2.131 236 L HA -0.091 4.246 4.340 -0.004 0.000 0.210 236 L C 2.554 179.425 176.870 0.002 0.000 1.092 236 L CA 1.272 56.104 54.840 -0.014 0.000 0.759 236 L CB -0.604 41.430 42.059 -0.042 0.000 0.903 236 L HN 0.085 nan 8.230 nan 0.000 0.435 237 G N 0.240 109.043 108.800 0.004 0.000 2.418 237 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.217 237 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.217 237 G C 1.571 176.477 174.900 0.010 0.000 1.158 237 G CA 0.615 45.718 45.100 0.006 0.000 0.771 237 G HN 0.309 nan 8.290 nan 0.000 0.545 238 I N 1.495 122.073 120.570 0.014 0.000 2.315 238 I HA 0.030 4.198 4.170 -0.004 0.000 0.248 238 I C 2.344 178.476 176.117 0.025 0.000 1.117 238 I CA 0.205 61.516 61.300 0.019 0.000 1.404 238 I CB -0.354 37.660 38.000 0.023 0.000 1.071 238 I HN 0.206 nan 8.210 nan 0.000 0.419 242 V N 2.040 121.968 119.914 0.024 0.000 2.453 242 V HA 0.024 4.142 4.120 -0.004 0.000 0.247 242 V C 2.745 178.852 176.094 0.022 0.000 1.048 242 V CA 1.757 64.073 62.300 0.027 0.000 1.049 242 V CB -0.471 31.372 31.823 0.034 0.000 0.672 242 V HN 0.342 nan 8.190 nan 0.000 0.457 243 L N -0.249 120.986 121.223 0.019 0.000 2.201 243 L HA -0.124 4.213 4.340 -0.004 0.000 0.212 243 L C 2.043 178.921 176.870 0.014 0.000 1.105 243 L CA 1.078 55.928 54.840 0.017 0.000 0.775 243 L CB -0.623 41.446 42.059 0.016 0.000 0.913 243 L HN 0.313 nan 8.230 nan 0.000 0.440 244 D N 0.227 120.634 120.400 0.012 0.000 2.348 244 D HA -0.082 4.555 4.640 -0.004 0.000 0.216 244 D C 2.089 178.395 176.300 0.009 0.000 0.970 244 D CA 1.006 55.012 54.000 0.009 0.000 0.889 244 D CB -0.069 40.736 40.800 0.008 0.000 0.912 244 D HN 0.296 nan 8.370 nan 0.000 0.524 245 G N 0.715 109.523 108.800 0.012 0.000 2.459 245 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.217 245 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.217 245 G C 1.657 176.562 174.900 0.010 0.000 1.183 245 G CA 0.976 46.083 45.100 0.011 0.000 0.776 245 G HN 0.272 nan 8.290 nan 0.000 0.552 246 E N -0.570 119.636 120.200 0.010 0.000 2.372 246 E HA 0.123 4.470 4.350 -0.004 0.000 0.201 246 E C 1.002 177.607 176.600 0.008 0.000 0.938 246 E CA 0.006 56.411 56.400 0.009 0.000 0.944 246 E CB -0.050 29.656 29.700 0.010 0.000 0.937 246 E HN 0.261 nan 8.360 nan 0.000 0.495 247 K N -0.094 120.311 120.400 0.009 0.000 3.071 247 K HA -0.196 4.122 4.320 -0.004 0.000 0.265 247 K C -0.440 176.165 176.600 0.009 0.000 1.060 247 K CA 0.321 56.613 56.287 0.009 0.000 0.767 247 K CB -2.189 30.315 32.500 0.007 0.000 1.241 247 K HN 0.294 nan 8.250 nan 0.000 0.486 248 A N 1.122 123.948 122.820 0.010 0.000 2.386 248 A HA 0.366 4.684 4.320 -0.004 0.000 0.248 248 A C -1.974 175.617 177.584 0.011 0.000 1.082 248 A CA -0.985 51.058 52.037 0.010 0.000 0.789 248 A CB -0.030 18.977 19.000 0.011 0.000 1.025 248 A HN 0.007 nan 8.150 nan 0.000 0.490 249 P HA 0.082 nan 4.420 nan 0.000 0.258 249 P C -0.497 176.812 177.300 0.015 0.000 1.187 249 P CA 0.787 63.895 63.100 0.012 0.000 0.767 249 P CB 0.401 32.108 31.700 0.012 0.000 0.770 250 S N 5.327 121.036 115.700 0.015 0.000 2.300 250 S HA 0.179 4.647 4.470 -0.004 0.000 0.172 250 S C -1.379 173.232 174.600 0.018 0.000 1.484 250 S CA -0.809 57.402 58.200 0.018 0.000 1.265 250 S CB 0.550 63.761 63.200 0.018 0.000 1.313 250 S HN 0.447 nan 8.310 nan 0.000 0.387 251 P HA -0.144 nan 4.420 nan 0.000 0.215 251 P C 1.382 178.695 177.300 0.022 0.000 1.157 251 P CA 1.011 64.122 63.100 0.018 0.000 0.874 251 P CB 0.106 31.817 31.700 0.019 0.000 0.790 252 L N -1.047 120.194 121.223 0.030 0.000 2.017 252 L HA -0.131 4.206 4.340 -0.004 0.000 0.208 252 L C 2.952 179.844 176.870 0.036 0.000 1.073 252 L CA 1.304 56.167 54.840 0.039 0.000 0.745 252 L CB -0.979 41.111 42.059 0.051 0.000 0.894 252 L HN -0.093 nan 8.230 nan 0.000 0.432 253 L N -0.861 120.382 121.223 0.034 0.000 2.093 253 L HA -0.162 4.176 4.340 -0.004 0.000 0.208 253 L C 2.957 179.840 176.870 0.020 0.000 1.085 253 L CA 0.826 55.685 54.840 0.031 0.000 0.755 253 L CB -0.565 41.511 42.059 0.029 0.000 0.904 253 L HN 0.269 nan 8.230 nan 0.000 0.435 254 R N -0.071 120.438 120.500 0.015 0.000 2.073 254 R HA -0.104 4.234 4.340 -0.004 0.000 0.234 254 R C 2.170 178.469 176.300 -0.002 0.000 1.134 254 R CA 1.072 57.177 56.100 0.007 0.000 0.952 254 R CB -0.770 29.534 30.300 0.007 0.000 0.850 254 R HN 0.288 nan 8.270 nan 0.000 0.433 255 L N 0.684 121.904 121.223 -0.005 0.000 2.131 255 L HA -0.070 4.267 4.340 -0.004 0.000 0.210 255 L C 2.353 179.186 176.870 -0.061 0.000 1.092 255 L CA 1.591 56.413 54.840 -0.029 0.000 0.759 255 L CB -1.228 40.819 42.059 -0.019 0.000 0.903 255 L HN 0.118 nan 8.230 nan 0.000 0.435 256 A N -0.401 122.404 122.820 -0.025 0.000 1.908 256 A HA -0.259 4.058 4.320 -0.004 0.000 0.218 256 A C 2.474 180.088 177.584 0.051 0.000 1.181 256 A CA 1.693 53.734 52.037 0.006 0.000 0.627 256 A CB -0.594 18.451 19.000 0.075 0.000 0.818 256 A HN 0.339 nan 8.150 nan 0.000 0.445 257 R N -0.502 120.012 120.500 0.023 0.000 2.096 257 R HA -0.141 4.196 4.340 -0.004 0.000 0.235 257 R C 1.771 178.076 176.300 0.009 0.000 1.127 257 R CA 1.604 57.720 56.100 0.027 0.000 0.968 257 R CB -0.196 30.110 30.300 0.009 0.000 0.861 257 R HN 0.522 nan 8.270 nan 0.000 0.440 258 E N 0.322 120.502 120.200 -0.033 0.000 2.072 258 E HA -0.134 4.213 4.350 -0.004 0.000 0.191 258 E C 2.106 178.638 176.600 -0.113 0.000 0.985 258 E CA 1.481 57.850 56.400 -0.051 0.000 0.801 258 E CB -0.468 29.205 29.700 -0.046 0.000 0.750 258 E HN 0.392 nan 8.360 nan 0.000 0.452 259 V N -1.195 118.566 119.914 -0.256 0.000 2.427 259 V HA -0.215 3.902 4.120 -0.004 0.000 0.248 259 V C 2.085 177.837 176.094 -0.571 0.000 1.051 259 V CA 1.367 63.344 62.300 -0.539 0.000 1.048 259 V CB -1.101 30.015 31.823 -1.177 0.000 0.666 259 V HN 0.050 nan 8.190 nan 0.000 0.456 260 Y N 1.276 121.357 120.300 -0.366 0.000 2.373 260 Y HA 0.136 4.683 4.550 -0.004 0.000 0.293 260 Y C 1.882 177.727 175.900 -0.092 0.000 1.129 260 Y CA 1.251 59.243 58.100 -0.180 0.000 1.226 260 Y CB -0.157 38.244 38.460 -0.098 0.000 1.000 260 Y HN 0.431 nan 8.280 nan 0.000 0.549 264 K N 0.529 120.943 120.400 0.022 0.000 2.057 264 K HA -0.108 4.209 4.320 -0.004 0.000 0.207 264 K C 1.946 178.549 176.600 0.005 0.000 1.049 264 K CA 1.476 57.774 56.287 0.018 0.000 0.931 264 K CB -0.160 32.356 32.500 0.028 0.000 0.714 264 K HN 0.403 nan 8.250 nan 0.000 0.440 265 R N 0.311 120.817 120.500 0.009 0.000 2.115 265 R HA -0.052 4.286 4.340 -0.004 0.000 0.226 265 R C 1.913 178.215 176.300 0.004 0.000 1.100 265 R CA 0.871 56.977 56.100 0.010 0.000 0.980 265 R CB -0.049 30.264 30.300 0.021 0.000 0.875 265 R HN 0.321 nan 8.270 nan 0.000 0.445 266 E N 0.460 120.658 120.200 -0.005 0.000 2.140 266 E HA 0.034 4.382 4.350 -0.004 0.000 0.191 266 E C 1.987 178.560 176.600 -0.045 0.000 0.973 266 E CA 0.685 57.072 56.400 -0.021 0.000 0.829 266 E CB 0.249 29.924 29.700 -0.042 0.000 0.781 266 E HN 0.294 nan 8.360 nan 0.000 0.466 267 L N -0.706 120.486 121.223 -0.052 0.000 2.609 267 L HA 0.300 4.637 4.340 -0.004 0.000 0.230 267 L C 0.831 177.674 176.870 -0.043 0.000 1.087 267 L CA 0.223 55.025 54.840 -0.064 0.000 0.874 267 L CB 0.406 42.413 42.059 -0.088 0.000 1.114 267 L HN 0.042 nan 8.230 nan 0.000 0.488 268 G N 0.876 109.660 108.800 -0.026 0.000 2.675 268 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.686 268 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.686 268 G C -2.340 172.551 174.900 -0.015 0.000 1.215 268 G CA -0.388 44.701 45.100 -0.018 0.000 0.777 268 G HN -0.063 nan 8.290 nan 0.000 0.638 269 P HA 0.029 nan 4.420 nan 0.000 0.223 269 P C 0.635 177.921 177.300 -0.024 0.000 1.151 269 P CA 1.339 64.428 63.100 -0.018 0.000 0.787 269 P CB 0.234 31.926 31.700 -0.013 0.000 0.788 270 D N -0.152 120.239 120.400 -0.015 0.000 2.340 270 D HA 0.143 4.781 4.640 -0.004 0.000 0.220 270 D C 1.072 177.369 176.300 -0.005 0.000 1.039 270 D CA 0.140 54.135 54.000 -0.009 0.000 0.866 270 D CB 0.208 41.008 40.800 -0.002 0.000 0.913 270 D HN 0.156 nan 8.370 nan 0.000 0.523 271 A N 0.855 123.668 122.820 -0.012 0.000 2.346 271 A HA 0.141 4.459 4.320 -0.004 0.000 0.252 271 A C 0.184 177.782 177.584 0.023 0.000 1.089 271 A CA -0.316 51.715 52.037 -0.009 0.000 0.797 271 A CB 0.459 19.437 19.000 -0.037 0.000 1.047 271 A HN -0.004 nan 8.150 nan 0.000 0.494 272 D N -1.467 118.971 120.400 0.064 0.000 2.341 272 D HA 0.223 4.861 4.640 -0.004 0.000 0.245 272 D C 1.438 177.841 176.300 0.172 0.000 1.106 272 D CA 0.470 54.562 54.000 0.154 0.000 0.905 272 D CB 0.489 41.416 40.800 0.213 0.000 1.202 272 D HN 0.669 nan 8.370 nan 0.000 0.426 273 H N 0.635 119.718 119.070 0.022 0.000 2.390 273 H HA -0.133 4.421 4.556 -0.004 0.000 0.298 273 H C 1.479 176.925 175.328 0.197 0.000 1.106 273 H CA 1.197 57.278 56.048 0.056 0.000 1.297 273 H CB -0.177 29.584 29.762 -0.003 0.000 1.375 273 H HN 0.202 nan 8.280 nan 0.000 0.509 274 V N 1.311 121.064 119.914 -0.268 0.000 2.759 274 V HA -0.166 3.952 4.120 -0.004 0.000 0.256 274 V C 1.938 178.110 176.094 0.131 0.000 1.080 274 V CA 1.759 63.989 62.300 -0.118 0.000 1.101 274 V CB -0.416 31.327 31.823 -0.135 0.000 0.698 274 V HN 0.525 nan 8.190 nan 0.000 0.477 275 E N 0.399 120.662 120.200 0.104 0.000 2.472 275 E HA -0.093 4.254 4.350 -0.004 0.000 0.200 275 E C 2.242 178.791 176.600 -0.085 0.000 1.046 275 E CA 0.740 57.091 56.400 -0.082 0.000 0.871 275 E CB -0.149 29.438 29.700 -0.188 0.000 0.806 275 E HN 0.643 nan 8.360 nan 0.000 0.533 276 A N 0.756 123.598 122.820 0.037 0.000 1.978 276 A HA -0.181 4.136 4.320 -0.004 0.000 0.220 276 A C 1.956 179.493 177.584 -0.077 0.000 1.170 276 A CA 0.990 53.056 52.037 0.049 0.000 0.636 276 A CB -0.262 18.860 19.000 0.202 0.000 0.810 276 A HN 0.151 nan 8.150 nan 0.000 0.448 277 L N -0.476 120.692 121.223 -0.091 0.000 2.362 277 L HA -0.055 4.282 4.340 -0.004 0.000 0.219 277 L C 2.443 179.176 176.870 -0.228 0.000 1.134 277 L CA 1.283 55.996 54.840 -0.212 0.000 0.807 277 L CB -0.594 41.419 42.059 -0.077 0.000 0.927 277 L HN 0.337 nan 8.230 nan 0.000 0.447 278 R N -1.183 119.180 120.500 -0.229 0.000 2.120 278 R HA -0.171 4.167 4.340 -0.004 0.000 0.234 278 R C 2.071 178.172 176.300 -0.330 0.000 1.123 278 R CA 0.997 56.925 56.100 -0.286 0.000 0.975 278 R CB -0.449 29.621 30.300 -0.385 0.000 0.866 278 R HN 0.222 nan 8.270 nan 0.000 0.446 279 L N 0.983 121.966 121.223 -0.401 0.000 2.083 279 L HA -0.126 4.212 4.340 -0.004 0.000 0.209 279 L C 1.836 178.196 176.870 -0.850 0.000 1.083 279 L CA 1.624 56.072 54.840 -0.653 0.000 0.752 279 L CB -0.274 41.412 42.059 -0.622 0.000 0.899 279 L HN 0.129 nan 8.230 nan 0.000 0.433 280 L N -0.942 119.923 121.223 -0.598 0.000 2.093 280 L HA -0.160 4.178 4.340 -0.004 0.000 0.208 280 L C 2.444 179.202 176.870 -0.186 0.000 1.085 280 L CA 1.184 55.803 54.840 -0.369 0.000 0.755 280 L CB -0.549 41.245 42.059 -0.442 0.000 0.904 280 L HN 0.333 nan 8.230 nan 0.000 0.435 281 E N -0.026 120.053 120.200 -0.202 0.000 2.106 281 E HA -0.245 4.103 4.350 -0.004 0.000 0.192 281 E C 2.136 178.684 176.600 -0.086 0.000 0.984 281 E CA 0.872 57.209 56.400 -0.106 0.000 0.806 281 E CB -0.051 29.597 29.700 -0.087 0.000 0.750 281 E HN 0.331 nan 8.360 nan 0.000 0.458 282 R N 0.771 121.167 120.500 -0.174 0.000 2.082 282 R HA -0.174 4.163 4.340 -0.004 0.000 0.234 282 R C 1.930 178.249 176.300 0.032 0.000 1.136 282 R CA 1.853 57.874 56.100 -0.132 0.000 0.935 282 R CB -0.412 29.722 30.300 -0.277 0.000 0.842 282 R HN 0.178 nan 8.270 nan 0.000 0.430 283 W N 0.116 121.400 121.300 -0.027 0.000 2.358 283 W HA 0.137 4.794 4.660 -0.005 0.000 0.303 283 W C 2.306 178.812 176.519 -0.022 0.000 1.208 283 W CA 1.224 58.559 57.345 -0.017 0.000 1.274 283 W CB -1.303 28.152 29.460 -0.009 0.000 1.138 283 W HN 0.449 nan 8.180 nan 0.000 0.515 284 G N -0.493 108.424 108.800 0.196 0.000 2.471 284 G HA2 0.115 4.073 3.960 -0.004 0.000 0.219 284 G HA3 0.115 4.073 3.960 -0.004 0.000 0.219 284 G C 1.394 176.332 174.900 0.063 0.000 1.125 284 G CA 0.983 46.143 45.100 0.100 0.000 0.775 284 G HN 0.520 nan 8.290 nan 0.000 0.548 285 G N -1.772 107.060 108.800 0.055 0.000 2.176 285 G HA2 0.019 3.976 3.960 -0.004 0.000 0.252 285 G HA3 0.019 3.976 3.960 -0.004 0.000 0.252 285 G C -0.052 174.859 174.900 0.018 0.000 1.024 285 G CA 0.540 45.660 45.100 0.034 0.000 0.755 285 G HN 1.490 nan 8.290 nan 0.000 0.507 286 V N -1.216 118.704 119.914 0.010 0.000 3.077 286 V HA 0.618 4.736 4.120 -0.004 0.000 0.299 286 V C -0.656 175.437 176.094 -0.001 0.000 1.276 286 V CA -0.884 61.419 62.300 0.005 0.000 0.993 286 V CB 1.990 33.816 31.823 0.005 0.000 1.076 286 V HN 0.360 nan 8.190 nan 0.000 0.434 287 E N 4.227 124.429 120.200 0.004 0.000 2.277 287 E HA 0.475 4.822 4.350 -0.004 0.000 0.274 287 E C -0.662 175.942 176.600 0.007 0.000 1.022 287 E CA -0.572 55.836 56.400 0.014 0.000 0.853 287 E CB 2.008 31.726 29.700 0.029 0.000 1.086 287 E HN 0.574 nan 8.360 nan 0.000 0.397 288 I N 4.741 125.316 120.570 0.009 0.000 2.260 288 I HA 0.166 4.334 4.170 -0.004 0.000 0.297 288 I C 0.287 176.394 176.117 -0.017 0.000 1.143 288 I CA 0.326 61.620 61.300 -0.010 0.000 1.271 288 I CB -0.579 37.408 38.000 -0.021 0.000 1.461 288 I HN 0.478 nan 8.210 nan 0.000 0.530 289 R N 0.000 120.489 120.500 -0.018 0.000 2.786 289 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 289 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 289 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 289 R HN 0.000 nan 8.270 nan 0.000 0.535