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 1hm9_1_B DATA FIRST_RESID 2 DATA SEQUENCE SNFAIILAAG KGTRMKSDLP KVLHKVAGIS MLEHVFRSVG AIQPEKTVTV DATA SEQUENCE VGHKAELVEE VLAGQTEFVT QSEQLGTGHA VMMTEPILEG LSGHTLVIAG DATA SEQUENCE DTPLITGESL KNLIDFHINH KNVATILTAE TDNPFGYGRI VRNDNAEVLR DATA SEQUENCE IVEQKDATDF EKQIKEINTG TYVFDNERLF EALKNINTNN AQGEYYITDV DATA SEQUENCE IGIFRETGEK VGAYTLKDFD ESLGVNDRVA LATAESVMRR RINHKHMVNG DATA SEQUENCE VSFVNPEATY IDIDVEIAPE VQIEANVILK GQTKIGAETV LTNGTYVVDS DATA SEQUENCE TIGAGAVITN SMIEESSVAD GVTVGPYAHI RPNSSLGAQV HIGNFVEVKG DATA SEQUENCE SSIGENTKAG HLTYIGNCEV GSNVNFGAGT ITVNYDGKNK YKTVIGDNVF DATA SEQUENCE VGSNSTIIAP VELGDNSLVG AGSTITKDVP ADAIAIGRGR QINKDEYATR DATA SEQUENCE LPHHPKNQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.202 174.600 -0.664 0.000 1.055 2 S CA 0.000 57.954 58.200 -0.411 0.000 1.107 2 S CB 0.000 62.936 63.200 -0.440 0.000 0.593 3 N N 1.314 119.653 118.700 -0.602 0.000 2.372 3 N HA 0.752 5.493 4.740 0.000 0.000 0.291 3 N C -1.484 173.689 175.510 -0.563 0.000 1.024 3 N CA -0.227 52.550 53.050 -0.455 0.000 0.873 3 N CB 0.712 39.109 38.487 -0.150 0.000 1.206 3 N HN 0.350 nan 8.380 nan 0.000 0.486 4 F N 0.327 120.328 119.950 0.084 0.000 2.598 4 F HA 0.823 5.350 4.527 0.000 0.000 0.327 4 F C 0.176 176.028 175.800 0.087 0.000 1.057 4 F CA -1.291 56.759 58.000 0.083 0.000 0.957 4 F CB 1.445 40.506 39.000 0.102 0.000 1.278 4 F HN 0.359 nan 8.300 nan 0.000 0.484 5 A N 1.809 124.802 122.820 0.289 0.000 2.427 5 A HA 0.841 5.161 4.320 0.000 0.000 0.298 5 A C -1.388 176.300 177.584 0.175 0.000 1.036 5 A CA -0.498 51.655 52.037 0.193 0.000 0.701 5 A CB 1.005 20.091 19.000 0.144 0.000 1.250 5 A HN 0.679 nan 8.150 nan 0.000 0.412 6 I N 3.038 123.708 120.570 0.168 0.000 2.418 6 I HA 0.393 4.563 4.170 0.000 0.000 0.287 6 I C -0.849 175.350 176.117 0.137 0.000 1.008 6 I CA -0.308 61.080 61.300 0.146 0.000 1.104 6 I CB 1.648 39.747 38.000 0.164 0.000 1.264 6 I HN 0.505 nan 8.210 nan 0.000 0.438 7 I N 6.931 127.568 120.570 0.113 0.000 2.362 7 I HA 0.341 4.511 4.170 0.000 0.000 0.289 7 I C -0.364 175.826 176.117 0.121 0.000 0.994 7 I CA -0.632 60.739 61.300 0.119 0.000 1.158 7 I CB 1.461 39.528 38.000 0.111 0.000 1.315 7 I HN 0.305 nan 8.210 nan 0.000 0.451 8 L N 6.564 127.866 121.223 0.130 0.000 2.260 8 L HA 0.511 4.851 4.340 0.000 0.000 0.289 8 L C 0.627 177.574 176.870 0.128 0.000 1.057 8 L CA -0.123 54.794 54.840 0.129 0.000 0.811 8 L CB 1.028 43.167 42.059 0.134 0.000 1.184 8 L HN 0.774 nan 8.230 nan 0.000 0.429 9 A N 2.558 125.459 122.820 0.135 0.000 2.573 9 A HA 0.579 4.900 4.320 0.000 0.000 0.269 9 A C 0.847 178.517 177.584 0.143 0.000 0.901 9 A CA 0.289 52.409 52.037 0.139 0.000 1.066 9 A CB 0.472 19.564 19.000 0.153 0.000 1.221 9 A HN 0.723 nan 8.150 nan 0.000 0.483 10 A N -0.435 122.469 122.820 0.139 0.000 2.431 10 A HA 0.561 4.881 4.320 0.000 0.000 0.239 10 A C 1.283 178.956 177.584 0.149 0.000 1.230 10 A CA 0.600 52.726 52.037 0.149 0.000 0.928 10 A CB -0.237 18.849 19.000 0.143 0.000 1.006 10 A HN 1.044 nan 8.150 nan 0.000 0.520 11 G N -0.080 108.788 108.800 0.113 0.000 2.554 11 G HA2 0.261 4.221 3.960 0.000 0.000 0.238 11 G HA3 0.261 4.221 3.960 0.000 0.000 0.238 11 G C 0.528 175.424 174.900 -0.006 0.000 1.259 11 G CA -0.212 44.925 45.100 0.063 0.000 0.843 11 G HN 0.389 nan 8.290 nan 0.000 0.582 12 K N 0.696 121.023 120.400 -0.121 0.000 2.288 12 K HA 0.117 4.437 4.320 0.000 0.000 0.201 12 K C 1.814 178.221 176.600 -0.321 0.000 1.048 12 K CA 0.650 56.684 56.287 -0.422 0.000 0.956 12 K CB 0.117 32.418 32.500 -0.331 0.000 0.746 12 K HN 0.864 nan 8.250 nan 0.000 0.461 13 G N 1.771 110.487 108.800 -0.140 0.000 2.323 13 G HA2 -0.299 3.661 3.960 0.000 0.000 0.292 13 G HA3 -0.299 3.661 3.960 0.000 0.000 0.292 13 G C 0.662 175.505 174.900 -0.094 0.000 1.040 13 G CA 0.720 45.765 45.100 -0.091 0.000 0.942 13 G HN 0.266 nan 8.290 nan 0.000 0.506 14 T N -0.125 114.371 114.554 -0.097 0.000 2.699 14 T HA -0.184 4.166 4.350 0.000 0.000 0.268 14 T C 2.452 177.123 174.700 -0.048 0.000 1.036 14 T CA 1.708 63.766 62.100 -0.070 0.000 1.147 14 T CB -0.143 68.691 68.868 -0.056 0.000 0.862 14 T HN 0.618 nan 8.240 nan 0.000 0.446 15 R N 0.222 120.692 120.500 -0.050 0.000 2.241 15 R HA 0.074 4.414 4.340 0.000 0.000 0.224 15 R C 2.215 178.483 176.300 -0.054 0.000 1.101 15 R CA 0.805 56.880 56.100 -0.042 0.000 0.995 15 R CB -0.179 30.096 30.300 -0.042 0.000 0.870 15 R HN 0.316 nan 8.270 nan 0.000 0.463 16 M N 0.500 120.054 119.600 -0.075 0.000 2.492 16 M HA -0.034 4.446 4.480 0.000 0.000 0.262 16 M C 0.280 176.543 176.300 -0.063 0.000 1.090 16 M CA 0.970 56.200 55.300 -0.116 0.000 1.110 16 M CB -0.255 32.231 32.600 -0.191 0.000 1.407 16 M HN -0.007 nan 8.290 nan 0.000 0.470 17 K N 1.163 121.548 120.400 -0.025 0.000 3.257 17 K HA -0.136 4.184 4.320 0.000 0.000 0.270 17 K C -0.086 176.538 176.600 0.039 0.000 0.984 17 K CA 0.420 56.710 56.287 0.006 0.000 0.739 17 K CB -1.641 30.861 32.500 0.003 0.000 1.351 17 K HN 0.307 nan 8.250 nan 0.000 0.463 18 S N -0.682 115.058 115.700 0.067 0.000 2.564 18 S HA 0.338 4.809 4.470 0.000 0.000 0.274 18 S C 0.120 174.811 174.600 0.152 0.000 1.124 18 S CA -0.887 57.396 58.200 0.140 0.000 0.869 18 S CB 1.719 65.082 63.200 0.272 0.000 1.105 18 S HN 0.184 nan 8.310 nan 0.000 0.472 19 D N 1.263 121.743 120.400 0.133 0.000 2.277 19 D HA 0.123 4.763 4.640 0.000 0.000 0.208 19 D C 0.316 176.693 176.300 0.127 0.000 0.962 19 D CA 0.565 54.635 54.000 0.115 0.000 0.865 19 D CB -0.009 40.830 40.800 0.066 0.000 0.939 19 D HN 0.347 nan 8.370 nan 0.000 0.510 20 L N 1.174 122.481 121.223 0.141 0.000 2.292 20 L HA 0.367 4.707 4.340 0.000 0.000 0.284 20 L C -2.454 174.550 176.870 0.224 0.000 1.065 20 L CA -1.946 52.952 54.840 0.097 0.000 0.806 20 L CB 1.047 43.049 42.059 -0.095 0.000 1.175 20 L HN -0.290 nan 8.230 nan 0.000 0.431 21 P HA -0.024 nan 4.420 nan 0.000 0.262 21 P C 0.097 177.571 177.300 0.292 0.000 1.182 21 P CA 0.169 63.430 63.100 0.268 0.000 0.761 21 P CB 0.466 32.283 31.700 0.196 0.000 0.795 22 K N 3.782 124.329 120.400 0.246 0.000 2.077 22 K HA -0.221 4.100 4.320 0.000 0.000 0.213 22 K C 1.479 178.224 176.600 0.241 0.000 1.051 22 K CA 2.409 58.820 56.287 0.207 0.000 0.929 22 K CB -0.614 31.914 32.500 0.047 0.000 0.715 22 K HN 0.340 nan 8.250 nan 0.000 0.451 23 V N -0.626 119.396 119.914 0.180 0.000 2.867 23 V HA -0.119 4.002 4.120 0.000 0.000 0.260 23 V C 1.722 177.917 176.094 0.169 0.000 1.099 23 V CA 1.419 63.816 62.300 0.163 0.000 1.122 23 V CB -0.564 31.344 31.823 0.142 0.000 0.708 23 V HN 0.261 nan 8.190 nan 0.000 0.490 24 L N -0.787 120.537 121.223 0.168 0.000 2.567 24 L HA 0.236 4.576 4.340 0.000 0.000 0.225 24 L C 1.166 178.070 176.870 0.058 0.000 1.119 24 L CA -0.065 54.831 54.840 0.094 0.000 0.871 24 L CB -0.617 41.465 42.059 0.037 0.000 1.036 24 L HN 0.397 nan 8.230 nan 0.000 0.459 25 H N 2.170 121.284 119.070 0.074 0.000 2.928 25 H HA 0.101 4.657 4.556 0.000 0.000 0.338 25 H C 0.015 175.395 175.328 0.087 0.000 1.047 25 H CA 0.491 56.581 56.048 0.070 0.000 1.435 25 H CB 0.749 30.548 29.762 0.062 0.000 1.428 25 H HN 0.130 nan 8.280 nan 0.000 0.590 26 K N 2.067 122.548 120.400 0.135 0.000 2.185 26 K HA 0.367 4.688 4.320 0.000 0.000 0.271 26 K C -0.596 176.106 176.600 0.169 0.000 1.013 26 K CA -0.565 55.806 56.287 0.141 0.000 0.943 26 K CB 1.385 33.940 32.500 0.091 0.000 0.998 26 K HN 0.199 nan 8.250 nan 0.000 0.468 27 V N 1.764 121.811 119.914 0.222 0.000 2.524 27 V HA 0.309 4.430 4.120 0.000 0.000 0.297 27 V C -0.114 176.153 176.094 0.288 0.000 1.035 27 V CA -0.594 61.826 62.300 0.200 0.000 0.867 27 V CB 1.120 33.006 31.823 0.104 0.000 1.004 27 V HN 0.987 nan 8.190 nan 0.000 0.426 28 A N 3.913 126.845 122.820 0.187 0.000 2.822 28 A HA 0.073 4.394 4.320 0.000 0.000 0.287 28 A C 1.753 179.438 177.584 0.168 0.000 1.479 28 A CA 1.514 53.659 52.037 0.181 0.000 0.779 28 A CB -1.489 17.627 19.000 0.193 0.000 1.022 28 A HN 2.677 nan 8.150 nan 0.000 0.532 29 G N -2.285 106.595 108.800 0.133 0.000 2.213 29 G HA2 -0.101 3.859 3.960 0.000 0.000 0.236 29 G HA3 -0.101 3.859 3.960 0.000 0.000 0.236 29 G C 0.373 175.308 174.900 0.059 0.000 0.991 29 G CA 0.532 45.686 45.100 0.089 0.000 0.629 29 G HN 2.473 nan 8.290 nan 0.000 0.517 30 I N -1.181 119.421 120.570 0.054 0.000 2.969 30 I HA 0.802 4.973 4.170 0.000 0.000 0.307 30 I C 0.470 176.605 176.117 0.030 0.000 1.149 30 I CA -0.591 60.695 61.300 -0.023 0.000 1.008 30 I CB 1.976 39.876 38.000 -0.168 0.000 1.232 30 I HN 0.390 nan 8.210 nan 0.000 0.435 31 S N 3.946 119.669 115.700 0.038 0.000 2.566 31 S HA 0.158 4.629 4.470 0.000 0.000 0.280 31 S C 0.945 175.658 174.600 0.189 0.000 1.343 31 S CA -0.425 57.839 58.200 0.107 0.000 1.036 31 S CB 0.925 64.177 63.200 0.086 0.000 0.866 31 S HN 0.827 nan 8.310 nan 0.000 0.526 32 M N 0.921 120.663 119.600 0.235 0.000 2.149 32 M HA -0.101 4.379 4.480 0.000 0.000 0.261 32 M C 2.030 178.469 176.300 0.232 0.000 1.064 32 M CA 1.334 56.799 55.300 0.274 0.000 1.102 32 M CB -0.710 32.000 32.600 0.185 0.000 1.369 32 M HN 0.776 nan 8.290 nan 0.000 0.408 33 L N 0.845 122.175 121.223 0.178 0.000 2.079 33 L HA -0.187 4.153 4.340 0.000 0.000 0.210 33 L C 1.943 178.924 176.870 0.185 0.000 1.081 33 L CA 1.971 56.912 54.840 0.168 0.000 0.752 33 L CB -0.533 41.613 42.059 0.145 0.000 0.896 33 L HN 0.274 nan 8.230 nan 0.000 0.433 34 E N -1.694 118.591 120.200 0.141 0.000 2.150 34 E HA -0.192 4.158 4.350 0.000 0.000 0.193 34 E C 2.042 178.705 176.600 0.106 0.000 0.985 34 E CA 0.966 57.447 56.400 0.136 0.000 0.814 34 E CB -0.197 29.522 29.700 0.033 0.000 0.752 34 E HN 0.624 nan 8.360 nan 0.000 0.466 35 H N 0.047 119.190 119.070 0.121 0.000 2.353 35 H HA -0.081 4.475 4.556 0.000 0.000 0.300 35 H C 2.342 177.714 175.328 0.073 0.000 1.090 35 H CA 1.220 57.315 56.048 0.079 0.000 1.327 35 H CB -0.094 29.707 29.762 0.064 0.000 1.383 35 H HN 0.050 nan 8.280 nan 0.000 0.508 36 V N 1.160 121.212 119.914 0.229 0.000 2.343 36 V HA -0.252 3.868 4.120 0.000 0.000 0.247 36 V C 2.353 178.548 176.094 0.168 0.000 1.051 36 V CA 1.821 64.220 62.300 0.166 0.000 1.036 36 V CB -0.887 31.032 31.823 0.161 0.000 0.654 36 V HN 0.283 nan 8.190 nan 0.000 0.451 37 F N 1.069 121.055 119.950 0.061 0.000 2.171 37 F HA -0.206 4.321 4.527 0.000 0.000 0.300 37 F C 2.632 178.451 175.800 0.032 0.000 1.090 37 F CA 1.636 59.658 58.000 0.037 0.000 1.293 37 F CB -0.105 38.913 39.000 0.029 0.000 1.013 37 F HN -0.027 nan 8.300 nan 0.000 0.486 38 R N -0.065 120.305 120.500 -0.217 0.000 2.096 38 R HA -0.124 4.217 4.340 0.000 0.000 0.235 38 R C 2.366 178.539 176.300 -0.211 0.000 1.127 38 R CA 1.587 57.501 56.100 -0.311 0.000 0.968 38 R CB -0.592 29.643 30.300 -0.109 0.000 0.861 38 R HN 0.249 nan 8.270 nan 0.000 0.440 39 S N 0.319 115.968 115.700 -0.086 0.000 2.368 39 S HA -0.079 4.391 4.470 0.000 0.000 0.224 39 S C 2.089 176.643 174.600 -0.076 0.000 1.029 39 S CA 1.002 59.168 58.200 -0.056 0.000 0.988 39 S CB -0.100 63.098 63.200 -0.004 0.000 0.838 39 S HN 0.059 nan 8.310 nan 0.000 0.462 40 V N 1.929 121.805 119.914 -0.064 0.000 2.392 40 V HA -0.167 3.953 4.120 0.000 0.000 0.249 40 V C 2.582 178.620 176.094 -0.093 0.000 1.059 40 V CA 1.861 64.142 62.300 -0.032 0.000 1.051 40 V CB -1.456 30.404 31.823 0.061 0.000 0.658 40 V HN 0.605 nan 8.190 nan 0.000 0.455 41 G N -0.401 108.255 108.800 -0.241 0.000 2.462 41 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 41 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 41 G C 1.688 176.507 174.900 -0.134 0.000 1.121 41 G CA 0.971 45.921 45.100 -0.250 0.000 0.758 41 G HN 0.630 nan 8.290 nan 0.000 0.559 42 A N 1.083 123.835 122.820 -0.112 0.000 2.015 42 A HA 0.061 4.381 4.320 0.000 0.000 0.219 42 A C 2.277 179.828 177.584 -0.056 0.000 1.163 42 A CA 1.281 53.273 52.037 -0.075 0.000 0.646 42 A CB -0.347 18.614 19.000 -0.065 0.000 0.806 42 A HN 0.833 nan 8.150 nan 0.000 0.448 43 I N -4.347 116.194 120.570 -0.050 0.000 3.793 43 I HA 0.152 4.322 4.170 0.000 0.000 0.315 43 I C 0.194 176.293 176.117 -0.031 0.000 1.275 43 I CA 0.130 61.407 61.300 -0.039 0.000 1.214 43 I CB -0.468 37.511 38.000 -0.035 0.000 1.018 43 I HN 0.280 nan 8.210 nan 0.000 0.439 44 Q N 1.877 121.660 119.800 -0.029 0.000 2.431 44 Q HA -0.130 4.210 4.340 0.000 0.000 0.344 44 Q C -1.987 174.011 176.000 -0.004 0.000 1.384 44 Q CA -0.107 55.687 55.803 -0.015 0.000 0.984 44 Q CB -1.233 27.495 28.738 -0.018 0.000 1.204 44 Q HN 0.515 nan 8.270 nan 0.000 0.392 45 P HA -0.022 nan 4.420 nan 0.000 0.271 45 P C 0.050 177.388 177.300 0.063 0.000 1.216 45 P CA 0.187 63.305 63.100 0.030 0.000 0.776 45 P CB 0.968 32.719 31.700 0.086 0.000 0.881 46 E N 1.346 121.580 120.200 0.057 0.000 2.274 46 E HA -0.045 4.306 4.350 0.000 0.000 0.194 46 E C 0.107 176.832 176.600 0.209 0.000 0.996 46 E CA 1.378 57.849 56.400 0.120 0.000 0.840 46 E CB -0.035 29.738 29.700 0.121 0.000 0.772 46 E HN 0.478 nan 8.360 nan 0.000 0.491 47 K N -0.737 119.847 120.400 0.305 0.000 2.535 47 K HA 0.420 4.740 4.320 0.000 0.000 0.251 47 K C -1.255 175.468 176.600 0.204 0.000 0.942 47 K CA -0.407 56.026 56.287 0.242 0.000 0.798 47 K CB 2.498 35.139 32.500 0.237 0.000 1.267 47 K HN -0.233 nan 8.250 nan 0.000 0.434 48 T N 1.582 116.198 114.554 0.103 0.000 2.840 48 T HA 0.398 4.748 4.350 0.000 0.000 0.287 48 T C -0.961 173.728 174.700 -0.017 0.000 0.991 48 T CA -0.632 61.514 62.100 0.077 0.000 0.964 48 T CB 1.335 70.258 68.868 0.093 0.000 0.954 48 T HN 0.190 nan 8.240 nan 0.000 0.438 49 V N 3.490 123.403 119.914 -0.001 0.000 2.444 49 V HA 0.520 4.640 4.120 0.000 0.000 0.294 49 V C 0.095 176.162 176.094 -0.045 0.000 1.022 49 V CA -0.762 61.507 62.300 -0.052 0.000 0.850 49 V CB 1.878 33.700 31.823 -0.000 0.000 0.992 49 V HN 0.923 nan 8.190 nan 0.000 0.426 50 T N 4.258 118.729 114.554 -0.140 0.000 2.771 50 T HA 0.501 4.852 4.350 0.000 0.000 0.281 50 T C -0.169 174.591 174.700 0.099 0.000 0.982 50 T CA -0.338 61.739 62.100 -0.038 0.000 0.978 50 T CB 1.586 70.373 68.868 -0.135 0.000 0.930 50 T HN 0.368 nan 8.240 nan 0.000 0.447 51 V N 5.146 125.136 119.914 0.127 0.000 2.406 51 V HA 0.460 4.580 4.120 0.000 0.000 0.272 51 V C 0.428 176.624 176.094 0.170 0.000 1.043 51 V CA -0.589 61.795 62.300 0.139 0.000 0.915 51 V CB 0.721 32.609 31.823 0.108 0.000 0.988 51 V HN 0.770 nan 8.190 nan 0.000 0.466 52 V N 2.493 122.513 119.914 0.177 0.000 2.919 52 V HA 1.115 5.235 4.120 0.000 0.000 0.316 52 V C 0.333 176.492 176.094 0.109 0.000 1.077 52 V CA 0.408 62.794 62.300 0.144 0.000 0.977 52 V CB 1.597 33.487 31.823 0.111 0.000 1.039 52 V HN 0.845 nan 8.190 nan 0.000 0.441 53 G N 0.560 109.423 108.800 0.104 0.000 3.311 53 G HA2 0.133 4.093 3.960 0.000 0.000 0.130 53 G HA3 0.133 4.093 3.960 0.000 0.000 0.130 53 G C -0.173 174.789 174.900 0.104 0.000 1.323 53 G CA 0.102 45.266 45.100 0.106 0.000 1.262 53 G HN 1.123 nan 8.290 nan 0.000 0.678 54 H N 2.237 121.337 119.070 0.050 0.000 3.184 54 H HA 0.323 4.879 4.556 0.000 0.000 0.274 54 H C 0.403 175.749 175.328 0.030 0.000 0.962 54 H CA 0.995 57.067 56.048 0.040 0.000 1.441 54 H CB -0.184 29.606 29.762 0.047 0.000 1.518 54 H HN 0.404 nan 8.280 nan 0.000 0.539 55 K N 2.853 123.043 120.400 -0.349 0.000 3.150 55 K HA -0.263 4.057 4.320 0.000 0.000 0.267 55 K C 1.159 177.685 176.600 -0.122 0.000 1.028 55 K CA 0.346 56.471 56.287 -0.270 0.000 0.753 55 K CB -1.480 30.807 32.500 -0.355 0.000 1.288 55 K HN 0.753 nan 8.250 nan 0.000 0.473 56 A N 0.624 123.396 122.820 -0.081 0.000 1.986 56 A HA -0.257 4.063 4.320 0.000 0.000 0.220 56 A C 1.868 179.373 177.584 -0.132 0.000 1.171 56 A CA 1.988 53.979 52.037 -0.076 0.000 0.640 56 A CB -0.168 18.799 19.000 -0.055 0.000 0.811 56 A HN 0.528 nan 8.150 nan 0.000 0.451 57 E N 0.167 120.295 120.200 -0.119 0.000 2.048 57 E HA -0.208 4.142 4.350 0.000 0.000 0.202 57 E C 1.918 178.441 176.600 -0.128 0.000 1.021 57 E CA 1.390 57.715 56.400 -0.124 0.000 0.825 57 E CB -0.537 29.106 29.700 -0.095 0.000 0.756 57 E HN 0.608 nan 8.360 nan 0.000 0.454 58 L N 0.109 121.272 121.223 -0.101 0.000 2.012 58 L HA -0.195 4.145 4.340 0.000 0.000 0.210 58 L C 2.285 179.108 176.870 -0.077 0.000 1.073 58 L CA 0.988 55.781 54.840 -0.079 0.000 0.748 58 L CB -0.289 41.735 42.059 -0.058 0.000 0.891 58 L HN 0.102 nan 8.230 nan 0.000 0.431 59 V N -0.346 119.524 119.914 -0.073 0.000 2.343 59 V HA -0.282 3.839 4.120 0.000 0.000 0.247 59 V C 2.183 178.199 176.094 -0.129 0.000 1.051 59 V CA 1.744 64.018 62.300 -0.043 0.000 1.036 59 V CB -0.580 31.251 31.823 0.014 0.000 0.654 59 V HN 0.487 nan 8.190 nan 0.000 0.451 60 E N -0.211 119.787 120.200 -0.337 0.000 2.401 60 E HA -0.249 4.101 4.350 0.000 0.000 0.199 60 E C 1.986 178.401 176.600 -0.308 0.000 1.023 60 E CA 0.883 56.875 56.400 -0.681 0.000 0.859 60 E CB -0.015 29.197 29.700 -0.812 0.000 0.780 60 E HN 0.672 nan 8.360 nan 0.000 0.523 61 E N 0.930 121.034 120.200 -0.161 0.000 2.002 61 E HA -0.145 4.205 4.350 0.000 0.000 0.205 61 E C 0.263 176.845 176.600 -0.030 0.000 1.020 61 E CA 0.864 57.215 56.400 -0.081 0.000 0.856 61 E CB -0.110 29.557 29.700 -0.055 0.000 0.788 61 E HN -0.084 nan 8.360 nan 0.000 0.477 62 V N 2.326 122.237 119.914 -0.005 0.000 2.557 62 V HA -0.022 4.098 4.120 0.000 0.000 0.301 62 V C 0.493 176.609 176.094 0.036 0.000 1.026 62 V CA 0.751 63.061 62.300 0.018 0.000 1.137 62 V CB -0.604 31.235 31.823 0.027 0.000 0.917 62 V HN 0.466 nan 8.190 nan 0.000 0.484 63 L N 2.815 124.039 121.223 0.002 0.000 3.721 63 L HA -0.227 4.113 4.340 0.000 0.000 0.625 63 L C 1.277 178.204 176.870 0.095 0.000 1.186 63 L CA 0.613 55.419 54.840 -0.057 0.000 0.961 63 L CB -1.139 40.741 42.059 -0.299 0.000 1.418 63 L HN 0.871 nan 8.230 nan 0.000 0.838 64 A N 0.289 123.183 122.820 0.123 0.000 2.251 64 A HA 0.508 4.828 4.320 0.000 0.000 0.209 64 A C 1.747 179.476 177.584 0.241 0.000 1.187 64 A CA 1.048 53.234 52.037 0.249 0.000 0.823 64 A CB 0.105 19.142 19.000 0.063 0.000 0.846 64 A HN 0.803 nan 8.150 nan 0.000 0.486 65 G N -1.894 106.961 108.800 0.091 0.000 3.581 65 G HA2 0.149 4.109 3.960 0.000 0.000 0.248 65 G HA3 0.149 4.109 3.960 0.000 0.000 0.248 65 G C 0.765 175.647 174.900 -0.031 0.000 1.037 65 G CA -0.027 45.097 45.100 0.040 0.000 0.902 65 G HN 0.242 nan 8.290 nan 0.000 0.512 66 Q N 0.836 120.569 119.800 -0.112 0.000 2.415 66 Q HA 0.150 4.490 4.340 0.000 0.000 0.206 66 Q C 0.458 176.316 176.000 -0.236 0.000 0.946 66 Q CA 0.534 56.242 55.803 -0.160 0.000 0.951 66 Q CB 0.422 28.971 28.738 -0.315 0.000 1.026 66 Q HN 0.392 nan 8.270 nan 0.000 0.510 67 T N -0.820 113.563 114.554 -0.284 0.000 2.775 67 T HA 0.199 4.549 4.350 0.000 0.000 0.320 67 T C -1.574 172.867 174.700 -0.431 0.000 1.597 67 T CA -0.687 61.201 62.100 -0.354 0.000 1.022 67 T CB 1.433 69.978 68.868 -0.538 0.000 1.485 67 T HN -0.079 nan 8.240 nan 0.000 0.494 68 E N 1.227 121.221 120.200 -0.344 0.000 2.283 68 E HA 0.503 4.853 4.350 0.000 0.000 0.271 68 E C -1.054 175.292 176.600 -0.423 0.000 1.031 68 E CA -0.271 55.985 56.400 -0.241 0.000 0.868 68 E CB 1.139 30.777 29.700 -0.105 0.000 1.094 68 E HN 0.471 nan 8.360 nan 0.000 0.401 69 F N 0.241 120.185 119.950 -0.011 0.000 2.532 69 F HA 0.353 4.880 4.527 0.000 0.000 0.321 69 F C -0.103 175.693 175.800 -0.006 0.000 1.089 69 F CA -0.999 56.997 58.000 -0.007 0.000 0.926 69 F CB 1.908 40.899 39.000 -0.014 0.000 1.168 69 F HN 0.105 nan 8.300 nan 0.000 0.459 70 V N -0.837 119.202 119.914 0.207 0.000 2.760 70 V HA 0.647 4.767 4.120 0.000 0.000 0.309 70 V C -0.557 175.603 176.094 0.110 0.000 1.077 70 V CA -0.676 61.691 62.300 0.111 0.000 0.910 70 V CB 1.216 33.070 31.823 0.052 0.000 1.008 70 V HN 0.695 nan 8.190 nan 0.000 0.424 71 T N 3.942 118.539 114.554 0.072 0.000 2.845 71 T HA 0.410 4.760 4.350 0.000 0.000 0.288 71 T C -0.304 174.431 174.700 0.059 0.000 0.980 71 T CA -0.051 62.087 62.100 0.063 0.000 1.071 71 T CB 1.207 70.099 68.868 0.040 0.000 0.941 71 T HN 0.912 nan 8.240 nan 0.000 0.487 72 Q N 2.633 122.482 119.800 0.082 0.000 2.462 72 Q HA 0.295 4.635 4.340 0.000 0.000 0.247 72 Q C 0.677 176.754 176.000 0.128 0.000 1.044 72 Q CA -0.408 55.462 55.803 0.112 0.000 0.803 72 Q CB 0.513 29.336 28.738 0.142 0.000 1.190 72 Q HN 0.697 nan 8.270 nan 0.000 0.507 73 S N 2.680 118.451 115.700 0.117 0.000 2.359 73 S HA -0.110 4.360 4.470 0.000 0.000 0.223 73 S C 0.181 174.843 174.600 0.103 0.000 1.039 73 S CA 1.327 59.583 58.200 0.093 0.000 1.042 73 S CB 0.096 63.343 63.200 0.078 0.000 0.915 73 S HN 0.613 nan 8.310 nan 0.000 0.439 74 E N 1.271 121.548 120.200 0.129 0.000 2.187 74 E HA 0.401 4.751 4.350 0.000 0.000 0.268 74 E C -1.036 175.630 176.600 0.111 0.000 0.896 74 E CA -0.440 56.013 56.400 0.088 0.000 0.766 74 E CB 1.239 30.957 29.700 0.031 0.000 1.142 74 E HN 0.068 nan 8.360 nan 0.000 0.408 75 Q N 2.048 121.905 119.800 0.095 0.000 2.664 75 Q HA 0.202 4.543 4.340 0.000 0.000 0.223 75 Q C 0.563 176.603 176.000 0.066 0.000 1.298 75 Q CA 0.206 56.078 55.803 0.114 0.000 0.965 75 Q CB -0.130 28.664 28.738 0.094 0.000 1.510 75 Q HN 0.398 nan 8.270 nan 0.000 0.567 76 L N -0.117 121.127 121.223 0.035 0.000 2.592 76 L HA 0.418 4.758 4.340 0.000 0.000 0.227 76 L C 0.757 177.715 176.870 0.147 0.000 1.127 76 L CA -0.115 54.714 54.840 -0.019 0.000 0.884 76 L CB -0.078 41.818 42.059 -0.272 0.000 1.065 76 L HN 0.632 nan 8.230 nan 0.000 0.457 77 G N -0.635 108.295 108.800 0.216 0.000 2.335 77 G HA2 -0.101 3.859 3.960 0.000 0.000 0.592 77 G HA3 -0.101 3.859 3.960 0.000 0.000 0.592 77 G C 0.418 175.480 174.900 0.269 0.000 1.442 77 G CA -0.182 45.071 45.100 0.254 0.000 0.976 77 G HN 0.024 nan 8.290 nan 0.000 0.652 78 T N -1.599 113.092 114.554 0.229 0.000 2.788 78 T HA 0.041 4.391 4.350 0.000 0.000 0.268 78 T C 2.553 177.353 174.700 0.166 0.000 1.044 78 T CA 2.322 64.530 62.100 0.180 0.000 1.139 78 T CB -0.496 68.466 68.868 0.156 0.000 0.867 78 T HN 1.762 nan 8.240 nan 0.000 0.454 79 G N 0.800 109.721 108.800 0.202 0.000 2.421 79 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 79 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 79 G C 1.554 176.523 174.900 0.115 0.000 1.171 79 G CA 0.875 46.056 45.100 0.136 0.000 0.775 79 G HN 0.697 nan 8.290 nan 0.000 0.543 80 H N 1.226 120.357 119.070 0.101 0.000 2.423 80 H HA 0.058 4.614 4.556 0.000 0.000 0.297 80 H C 2.702 178.048 175.328 0.030 0.000 1.075 80 H CA 1.337 57.383 56.048 -0.004 0.000 1.342 80 H CB -0.088 29.727 29.762 0.087 0.000 1.395 80 H HN 0.293 nan 8.280 nan 0.000 0.530 81 A N 0.694 123.569 122.820 0.091 0.000 1.883 81 A HA -0.123 4.198 4.320 0.000 0.000 0.217 81 A C 2.819 180.402 177.584 -0.001 0.000 1.186 81 A CA 1.707 53.770 52.037 0.044 0.000 0.624 81 A CB -0.974 18.099 19.000 0.121 0.000 0.822 81 A HN 0.305 nan 8.150 nan 0.000 0.444 82 V N -0.153 119.773 119.914 0.021 0.000 2.490 82 V HA -0.319 3.801 4.120 0.000 0.000 0.250 82 V C 2.583 178.725 176.094 0.079 0.000 1.061 82 V CA 2.154 64.475 62.300 0.034 0.000 1.064 82 V CB -0.745 31.049 31.823 -0.049 0.000 0.670 82 V HN 0.572 nan 8.190 nan 0.000 0.461 83 M N -1.257 118.328 119.600 -0.025 0.000 2.159 83 M HA -0.188 4.292 4.480 0.000 0.000 0.263 83 M C 2.194 178.450 176.300 -0.074 0.000 1.063 83 M CA 1.580 56.862 55.300 -0.031 0.000 1.110 83 M CB -0.339 32.141 32.600 -0.201 0.000 1.374 83 M HN 0.258 nan 8.290 nan 0.000 0.411 84 M N -0.283 119.227 119.600 -0.150 0.000 2.346 84 M HA -0.116 4.364 4.480 0.000 0.000 0.263 84 M C 2.186 178.459 176.300 -0.045 0.000 1.064 84 M CA 1.712 56.942 55.300 -0.116 0.000 1.083 84 M CB -1.843 30.697 32.600 -0.101 0.000 1.399 84 M HN 0.391 nan 8.290 nan 0.000 0.435 85 T N -3.563 111.001 114.554 0.017 0.000 3.129 85 T HA 0.059 4.410 4.350 0.000 0.000 0.251 85 T C 1.431 176.053 174.700 -0.130 0.000 1.117 85 T CA 0.305 62.411 62.100 0.011 0.000 1.034 85 T CB -0.070 68.870 68.868 0.121 0.000 0.968 85 T HN 0.393 nan 8.240 nan 0.000 0.526 86 E N 2.084 122.167 120.200 -0.194 0.000 2.070 86 E HA -0.106 4.244 4.350 0.000 0.000 0.197 86 E C -0.720 175.654 176.600 -0.377 0.000 1.004 86 E CA 1.624 57.734 56.400 -0.484 0.000 0.805 86 E CB -0.938 28.583 29.700 -0.299 0.000 0.744 86 E HN 0.479 nan 8.360 nan 0.000 0.451 87 P HA -0.151 nan 4.420 nan 0.000 0.221 87 P C 0.880 178.071 177.300 -0.181 0.000 1.145 87 P CA 1.238 64.235 63.100 -0.172 0.000 0.795 87 P CB 0.085 31.718 31.700 -0.111 0.000 0.775 88 I N -2.711 117.738 120.570 -0.201 0.000 3.039 88 I HA -0.005 4.165 4.170 0.000 0.000 0.270 88 I C 1.843 177.794 176.117 -0.278 0.000 1.150 88 I CA 0.741 61.926 61.300 -0.191 0.000 1.448 88 I CB -0.070 37.849 38.000 -0.136 0.000 1.197 88 I HN -0.158 nan 8.210 nan 0.000 0.450 89 L N 0.552 121.555 121.223 -0.367 0.000 2.515 89 L HA 0.126 4.466 4.340 0.000 0.000 0.223 89 L C 0.871 177.413 176.870 -0.547 0.000 1.079 89 L CA -0.067 54.509 54.840 -0.440 0.000 0.857 89 L CB -0.138 41.788 42.059 -0.221 0.000 1.050 89 L HN 0.228 nan 8.230 nan 0.000 0.476 90 E N 0.894 120.605 120.200 -0.815 0.000 2.414 90 E HA 0.210 4.561 4.350 0.000 0.000 0.263 90 E C 0.986 177.407 176.600 -0.297 0.000 1.000 90 E CA 0.540 56.518 56.400 -0.702 0.000 0.914 90 E CB 0.556 29.875 29.700 -0.634 0.000 0.948 90 E HN 0.250 nan 8.360 nan 0.000 0.444 91 G N 2.813 111.531 108.800 -0.138 0.000 2.258 91 G HA2 -0.269 3.691 3.960 0.000 0.000 0.233 91 G HA3 -0.269 3.691 3.960 0.000 0.000 0.233 91 G C 0.191 175.071 174.900 -0.033 0.000 1.006 91 G CA 0.118 45.176 45.100 -0.070 0.000 0.620 91 G HN 0.456 nan 8.290 nan 0.000 0.511 92 L N 1.795 122.985 121.223 -0.055 0.000 2.421 92 L HA 0.631 4.971 4.340 0.000 0.000 0.263 92 L C 1.036 177.993 176.870 0.144 0.000 1.122 92 L CA -0.120 54.724 54.840 0.007 0.000 0.804 92 L CB 1.527 43.488 42.059 -0.162 0.000 1.150 92 L HN 0.413 nan 8.230 nan 0.000 0.457 93 S N 0.084 115.902 115.700 0.197 0.000 2.509 93 S HA 0.942 5.412 4.470 0.000 0.000 0.297 93 S C -0.132 174.600 174.600 0.220 0.000 1.118 93 S CA -0.040 58.264 58.200 0.173 0.000 1.074 93 S CB 1.965 65.213 63.200 0.082 0.000 1.038 93 S HN 1.079 nan 8.310 nan 0.000 0.498 94 G N 1.354 110.203 108.800 0.083 0.000 2.352 94 G HA2 0.270 4.230 3.960 0.000 0.000 0.283 94 G HA3 0.270 4.230 3.960 0.000 0.000 0.283 94 G C -2.030 172.760 174.900 -0.183 0.000 1.308 94 G CA -0.983 44.000 45.100 -0.194 0.000 0.892 94 G HN 0.837 nan 8.290 nan 0.000 0.504 95 H N 0.182 119.241 119.070 -0.018 0.000 2.511 95 H HA 0.650 5.206 4.556 0.000 0.000 0.328 95 H C -0.608 174.743 175.328 0.038 0.000 1.044 95 H CA -0.142 55.922 56.048 0.027 0.000 1.212 95 H CB 1.563 31.311 29.762 -0.024 0.000 1.428 95 H HN 0.408 nan 8.280 nan 0.000 0.483 96 T N 4.273 118.979 114.554 0.255 0.000 2.770 96 T HA 0.215 4.565 4.350 0.000 0.000 0.283 96 T C 0.287 175.089 174.700 0.169 0.000 0.988 96 T CA -0.643 61.628 62.100 0.285 0.000 0.957 96 T CB 1.023 70.117 68.868 0.377 0.000 0.930 96 T HN 0.265 nan 8.240 nan 0.000 0.443 97 L N 5.571 126.871 121.223 0.129 0.000 2.305 97 L HA 0.632 4.973 4.340 0.000 0.000 0.281 97 L C -0.840 176.123 176.870 0.155 0.000 1.085 97 L CA -0.110 54.773 54.840 0.071 0.000 0.813 97 L CB 0.674 42.756 42.059 0.040 0.000 1.157 97 L HN 0.385 nan 8.230 nan 0.000 0.436 98 V N 7.155 127.186 119.914 0.194 0.000 2.448 98 V HA 0.552 4.672 4.120 0.000 0.000 0.295 98 V C -0.269 175.976 176.094 0.251 0.000 1.025 98 V CA -0.453 62.015 62.300 0.281 0.000 0.859 98 V CB 1.522 33.604 31.823 0.432 0.000 0.988 98 V HN 0.766 nan 8.190 nan 0.000 0.431 99 I N 3.141 123.823 120.570 0.187 0.000 2.802 99 I HA 0.837 5.007 4.170 0.000 0.000 0.298 99 I C -0.018 176.177 176.117 0.130 0.000 1.176 99 I CA -0.568 60.808 61.300 0.127 0.000 1.025 99 I CB 2.069 40.119 38.000 0.083 0.000 1.243 99 I HN 0.704 nan 8.210 nan 0.000 0.424 100 A N 3.781 126.663 122.820 0.103 0.000 2.322 100 A HA 0.560 4.880 4.320 0.000 0.000 0.269 100 A C 0.908 178.551 177.584 0.098 0.000 1.094 100 A CA 0.125 52.223 52.037 0.102 0.000 0.807 100 A CB 0.761 19.809 19.000 0.079 0.000 1.047 100 A HN 0.999 nan 8.150 nan 0.000 0.487 101 G N -0.195 108.668 108.800 0.106 0.000 2.985 101 G HA2 0.150 4.110 3.960 0.000 0.000 0.209 101 G HA3 0.150 4.110 3.960 0.000 0.000 0.209 101 G C 0.218 175.182 174.900 0.107 0.000 1.165 101 G CA 0.874 46.044 45.100 0.116 0.000 0.776 101 G HN 0.815 nan 8.290 nan 0.000 0.541 102 D N -0.303 120.147 120.400 0.083 0.000 2.501 102 D HA 0.034 4.675 4.640 0.000 0.000 0.226 102 D C 0.726 177.057 176.300 0.053 0.000 1.198 102 D CA -0.216 53.824 54.000 0.065 0.000 0.830 102 D CB -0.339 40.485 40.800 0.040 0.000 1.014 102 D HN 0.080 nan 8.370 nan 0.000 0.496 103 T N -1.496 113.093 114.554 0.059 0.000 3.401 103 T HA 0.330 4.680 4.350 0.000 0.000 0.341 103 T C -1.895 172.830 174.700 0.042 0.000 1.674 103 T CA -1.274 60.853 62.100 0.044 0.000 1.600 103 T CB 1.590 70.479 68.868 0.036 0.000 0.974 103 T HN -0.184 nan 8.240 nan 0.000 0.672 104 P HA 0.095 nan 4.420 nan 0.000 0.233 104 P C 1.066 178.327 177.300 -0.065 0.000 1.167 104 P CA 0.217 63.326 63.100 0.015 0.000 0.770 104 P CB 0.211 31.904 31.700 -0.011 0.000 0.837 105 L N -1.103 120.090 121.223 -0.051 0.000 2.567 105 L HA 0.209 4.550 4.340 0.000 0.000 0.225 105 L C 1.381 178.231 176.870 -0.033 0.000 1.119 105 L CA -0.262 54.540 54.840 -0.064 0.000 0.871 105 L CB -0.288 41.740 42.059 -0.052 0.000 1.036 105 L HN -0.167 nan 8.230 nan 0.000 0.459 106 I N 1.306 121.868 120.570 -0.013 0.000 2.598 106 I HA -0.017 4.153 4.170 0.000 0.000 0.284 106 I C 1.023 177.138 176.117 -0.004 0.000 1.140 106 I CA 0.119 61.413 61.300 -0.009 0.000 1.420 106 I CB 0.867 38.863 38.000 -0.007 0.000 1.387 106 I HN 0.173 nan 8.210 nan 0.000 0.553 107 T N 1.986 116.534 114.554 -0.010 0.000 2.902 107 T HA 0.300 4.650 4.350 0.000 0.000 0.280 107 T C 1.305 175.995 174.700 -0.015 0.000 0.992 107 T CA -0.326 61.768 62.100 -0.010 0.000 1.015 107 T CB 1.692 70.549 68.868 -0.017 0.000 1.044 107 T HN 0.715 nan 8.240 nan 0.000 0.520 108 G N -0.349 108.437 108.800 -0.023 0.000 2.432 108 G HA2 -0.169 3.791 3.960 0.000 0.000 0.219 108 G HA3 -0.169 3.791 3.960 0.000 0.000 0.219 108 G C 1.222 176.101 174.900 -0.036 0.000 1.135 108 G CA 0.855 45.933 45.100 -0.036 0.000 0.767 108 G HN 0.944 nan 8.290 nan 0.000 0.550 109 E N 0.456 120.639 120.200 -0.028 0.000 2.077 109 E HA -0.115 4.236 4.350 0.000 0.000 0.193 109 E C 2.516 179.104 176.600 -0.021 0.000 0.989 109 E CA 1.265 57.650 56.400 -0.025 0.000 0.800 109 E CB -0.166 29.523 29.700 -0.018 0.000 0.746 109 E HN 0.357 nan 8.360 nan 0.000 0.452 110 S N 0.564 116.260 115.700 -0.006 0.000 2.368 110 S HA -0.078 4.392 4.470 0.000 0.000 0.224 110 S C 1.913 176.498 174.600 -0.024 0.000 1.029 110 S CA 0.872 59.088 58.200 0.026 0.000 0.988 110 S CB -0.161 63.063 63.200 0.041 0.000 0.838 110 S HN 0.288 nan 8.310 nan 0.000 0.462 111 L N 1.058 122.256 121.223 -0.041 0.000 2.056 111 L HA -0.102 4.238 4.340 0.000 0.000 0.207 111 L C 2.421 179.232 176.870 -0.099 0.000 1.078 111 L CA 1.208 56.008 54.840 -0.067 0.000 0.749 111 L CB -0.495 41.535 42.059 -0.048 0.000 0.901 111 L HN 0.251 nan 8.230 nan 0.000 0.433 112 K N -0.059 120.291 120.400 -0.083 0.000 2.097 112 K HA -0.135 4.186 4.320 0.000 0.000 0.206 112 K C 1.900 178.421 176.600 -0.133 0.000 1.049 112 K CA 1.182 57.416 56.287 -0.088 0.000 0.933 112 K CB -0.147 32.316 32.500 -0.062 0.000 0.717 112 K HN 0.296 nan 8.250 nan 0.000 0.442 113 N N 1.203 119.799 118.700 -0.173 0.000 2.188 113 N HA -0.143 4.598 4.740 0.000 0.000 0.184 113 N C 1.742 176.882 175.510 -0.615 0.000 1.018 113 N CA 0.734 53.591 53.050 -0.321 0.000 0.858 113 N CB -0.266 38.060 38.487 -0.269 0.000 0.989 113 N HN 0.060 nan 8.380 nan 0.000 0.426 114 L N 1.299 122.195 121.223 -0.545 0.000 1.994 114 L HA -0.046 4.294 4.340 0.000 0.000 0.208 114 L C 1.950 178.683 176.870 -0.228 0.000 1.071 114 L CA 1.402 55.954 54.840 -0.480 0.000 0.745 114 L CB -0.667 41.264 42.059 -0.213 0.000 0.892 114 L HN 0.068 nan 8.230 nan 0.000 0.431 115 I N -0.072 120.395 120.570 -0.172 0.000 2.208 115 I HA -0.287 3.883 4.170 0.000 0.000 0.245 115 I C 2.160 178.231 176.117 -0.077 0.000 1.097 115 I CA 1.535 62.762 61.300 -0.123 0.000 1.363 115 I CB -1.120 36.813 38.000 -0.112 0.000 1.051 115 I HN 0.362 nan 8.210 nan 0.000 0.413 116 D N 0.284 120.631 120.400 -0.088 0.000 2.117 116 D HA -0.227 4.413 4.640 0.000 0.000 0.197 116 D C 2.020 178.326 176.300 0.010 0.000 0.987 116 D CA 1.092 55.061 54.000 -0.052 0.000 0.829 116 D CB -0.473 40.293 40.800 -0.056 0.000 0.961 116 D HN 0.267 nan 8.370 nan 0.000 0.460 117 F N 0.912 120.763 119.950 -0.164 0.000 2.134 117 F HA -0.201 4.326 4.527 0.000 0.000 0.299 117 F C 2.403 178.217 175.800 0.024 0.000 1.097 117 F CA 1.651 59.618 58.000 -0.055 0.000 1.264 117 F CB -0.396 38.468 39.000 -0.227 0.000 1.001 117 F HN 0.026 nan 8.300 nan 0.000 0.479 118 H N 0.070 119.214 119.070 0.124 0.000 2.319 118 H HA -0.164 4.392 4.556 0.000 0.000 0.299 118 H C 2.129 177.390 175.328 -0.112 0.000 1.092 118 H CA 2.742 58.795 56.048 0.009 0.000 1.302 118 H CB -0.413 29.285 29.762 -0.107 0.000 1.373 118 H HN 0.375 nan 8.280 nan 0.000 0.497 119 I N 0.152 120.653 120.570 -0.116 0.000 2.163 119 I HA -0.275 3.895 4.170 0.000 0.000 0.240 119 I C 2.040 178.066 176.117 -0.150 0.000 1.081 119 I CA 1.211 62.402 61.300 -0.181 0.000 1.353 119 I CB -0.355 37.567 38.000 -0.131 0.000 1.054 119 I HN 0.348 nan 8.210 nan 0.000 0.407 120 N N 0.167 118.789 118.700 -0.131 0.000 2.149 120 N HA -0.189 4.552 4.740 0.000 0.000 0.188 120 N C 1.674 177.005 175.510 -0.299 0.000 1.019 120 N CA 1.350 54.287 53.050 -0.188 0.000 0.857 120 N CB -0.503 37.874 38.487 -0.184 0.000 0.997 120 N HN 0.510 nan 8.380 nan 0.000 0.426 121 H N 0.671 119.518 119.070 -0.372 0.000 2.548 121 H HA 0.151 4.707 4.556 0.000 0.000 0.265 121 H C 0.050 175.219 175.328 -0.265 0.000 0.969 121 H CA 0.197 56.025 56.048 -0.367 0.000 1.155 121 H CB 0.427 29.852 29.762 -0.560 0.000 1.394 121 H HN 0.152 nan 8.280 nan 0.000 0.570 122 K N 1.408 121.697 120.400 -0.185 0.000 3.148 122 K HA -0.185 4.135 4.320 0.000 0.000 0.267 122 K C -0.642 175.827 176.600 -0.219 0.000 0.996 122 K CA 0.184 56.355 56.287 -0.194 0.000 0.737 122 K CB -1.650 30.777 32.500 -0.122 0.000 1.308 122 K HN 0.535 nan 8.250 nan 0.000 0.470 123 N N -0.509 117.979 118.700 -0.354 0.000 2.483 123 N HA 0.170 4.910 4.740 0.000 0.000 0.269 123 N C 1.221 176.546 175.510 -0.307 0.000 1.209 123 N CA -0.577 52.315 53.050 -0.264 0.000 0.969 123 N CB 1.191 39.599 38.487 -0.133 0.000 1.173 123 N HN -0.100 nan 8.380 nan 0.000 0.475 124 V N 0.215 120.039 119.914 -0.151 0.000 2.878 124 V HA 0.179 4.300 4.120 0.000 0.000 0.250 124 V C 0.348 176.436 176.094 -0.010 0.000 1.075 124 V CA 0.850 63.050 62.300 -0.167 0.000 1.096 124 V CB -0.242 31.324 31.823 -0.428 0.000 0.724 124 V HN 0.780 nan 8.190 nan 0.000 0.467 125 A N -0.742 122.114 122.820 0.061 0.000 2.459 125 A HA 0.701 5.021 4.320 0.000 0.000 0.296 125 A C -0.499 177.210 177.584 0.209 0.000 1.039 125 A CA -0.267 51.898 52.037 0.213 0.000 0.698 125 A CB 1.544 20.778 19.000 0.390 0.000 1.261 125 A HN 0.100 nan 8.150 nan 0.000 0.405 126 T N 2.672 117.315 114.554 0.149 0.000 2.841 126 T HA 0.588 4.938 4.350 0.000 0.000 0.285 126 T C -0.387 174.321 174.700 0.014 0.000 0.991 126 T CA -0.077 62.118 62.100 0.158 0.000 0.966 126 T CB 0.764 69.804 68.868 0.287 0.000 0.962 126 T HN 0.471 nan 8.240 nan 0.000 0.438 127 I N 3.044 123.634 120.570 0.034 0.000 2.392 127 I HA 0.410 4.580 4.170 0.000 0.000 0.295 127 I C -0.400 175.640 176.117 -0.128 0.000 0.985 127 I CA -1.086 60.199 61.300 -0.025 0.000 1.221 127 I CB 1.454 39.480 38.000 0.043 0.000 1.366 127 I HN 0.358 nan 8.210 nan 0.000 0.467 128 L N 7.035 128.129 121.223 -0.214 0.000 2.281 128 L HA 0.468 4.808 4.340 0.000 0.000 0.285 128 L C 0.302 177.045 176.870 -0.210 0.000 1.074 128 L CA 0.596 55.336 54.840 -0.166 0.000 0.817 128 L CB 0.657 42.626 42.059 -0.151 0.000 1.168 128 L HN 0.826 nan 8.230 nan 0.000 0.434 129 T N 2.398 116.822 114.554 -0.217 0.000 2.888 129 T HA 1.006 5.357 4.350 0.000 0.000 0.288 129 T C -0.468 174.071 174.700 -0.269 0.000 1.063 129 T CA -0.242 61.714 62.100 -0.240 0.000 1.010 129 T CB 1.786 70.521 68.868 -0.222 0.000 1.214 129 T HN 0.999 nan 8.240 nan 0.000 0.533 130 A N 0.270 122.864 122.820 -0.377 0.000 2.581 130 A HA 0.772 5.092 4.320 0.000 0.000 0.290 130 A C -1.524 175.522 177.584 -0.896 0.000 1.119 130 A CA -0.994 50.663 52.037 -0.634 0.000 0.670 130 A CB 1.142 19.854 19.000 -0.481 0.000 1.280 130 A HN 0.883 nan 8.150 nan 0.000 0.425 131 E N -0.315 118.895 120.200 -1.651 0.000 2.212 131 E HA 0.661 5.011 4.350 0.000 0.000 0.268 131 E C -1.080 175.049 176.600 -0.785 0.000 0.902 131 E CA -0.567 55.214 56.400 -1.032 0.000 0.779 131 E CB 2.275 31.482 29.700 -0.823 0.000 1.172 131 E HN 0.620 nan 8.360 nan 0.000 0.409 132 T N 0.664 114.961 114.554 -0.428 0.000 2.932 132 T HA 0.125 4.475 4.350 0.000 0.000 0.318 132 T C -0.483 174.129 174.700 -0.146 0.000 1.265 132 T CA -0.657 61.291 62.100 -0.254 0.000 1.036 132 T CB 1.186 69.888 68.868 -0.276 0.000 1.209 132 T HN 0.337 nan 8.240 nan 0.000 0.484 133 D N 2.109 122.465 120.400 -0.074 0.000 2.317 133 D HA 0.026 4.667 4.640 0.000 0.000 0.211 133 D C 0.130 176.420 176.300 -0.017 0.000 0.966 133 D CA 0.648 54.624 54.000 -0.040 0.000 0.876 133 D CB 0.254 41.044 40.800 -0.018 0.000 0.927 133 D HN 0.487 nan 8.370 nan 0.000 0.519 134 N N 1.689 120.387 118.700 -0.003 0.000 2.904 134 N HA 0.128 4.868 4.740 0.000 0.000 0.257 134 N C -2.074 173.504 175.510 0.114 0.000 1.363 134 N CA -0.905 52.180 53.050 0.059 0.000 0.856 134 N CB 1.883 40.412 38.487 0.071 0.000 1.166 134 N HN 0.104 nan 8.380 nan 0.000 0.499 135 P HA -0.015 nan 4.420 nan 0.000 0.249 135 P C 0.318 177.779 177.300 0.267 0.000 1.229 135 P CA -0.308 62.879 63.100 0.145 0.000 0.788 135 P CB -0.066 31.632 31.700 -0.004 0.000 1.072 136 F N 2.337 122.349 119.950 0.102 0.000 2.604 136 F HA 0.264 4.791 4.527 0.000 0.000 0.393 136 F C 1.517 177.307 175.800 -0.017 0.000 1.043 136 F CA 1.917 59.938 58.000 0.035 0.000 1.227 136 F CB -0.043 38.960 39.000 0.005 0.000 1.016 136 F HN 0.291 nan 8.300 nan 0.000 0.556 137 G N 3.654 111.853 108.800 -1.002 0.000 2.253 137 G HA2 -0.329 3.631 3.960 0.000 0.000 0.251 137 G HA3 -0.329 3.631 3.960 0.000 0.000 0.251 137 G C -0.143 174.426 174.900 -0.552 0.000 0.998 137 G CA 0.135 44.702 45.100 -0.889 0.000 0.621 137 G HN 0.727 nan 8.290 nan 0.000 0.524 138 Y N 1.354 121.495 120.300 -0.266 0.000 2.320 138 Y HA 0.535 5.085 4.550 0.000 0.000 0.324 138 Y C 1.382 177.175 175.900 -0.179 0.000 1.190 138 Y CA 0.043 58.030 58.100 -0.189 0.000 1.215 138 Y CB 1.209 39.578 38.460 -0.151 0.000 1.221 138 Y HN 0.304 nan 8.280 nan 0.000 0.486 139 G N 3.266 112.073 108.800 0.012 0.000 2.441 139 G HA2 0.290 4.250 3.960 0.000 0.000 0.243 139 G HA3 0.290 4.250 3.960 0.000 0.000 0.243 139 G C -0.323 174.565 174.900 -0.021 0.000 1.281 139 G CA -0.791 44.286 45.100 -0.039 0.000 0.854 139 G HN 0.396 nan 8.290 nan 0.000 0.560 140 R N 1.245 121.719 120.500 -0.043 0.000 2.428 140 R HA 0.267 4.607 4.340 0.000 0.000 0.294 140 R C -0.206 176.064 176.300 -0.049 0.000 1.000 140 R CA -1.016 55.046 56.100 -0.062 0.000 0.960 140 R CB 1.594 31.845 30.300 -0.081 0.000 1.076 140 R HN 0.285 nan 8.270 nan 0.000 0.475 141 I N 3.687 124.219 120.570 -0.064 0.000 2.308 141 I HA 0.104 4.275 4.170 0.000 0.000 0.293 141 I C 0.300 176.397 176.117 -0.032 0.000 1.078 141 I CA -0.582 60.695 61.300 -0.038 0.000 1.292 141 I CB 0.553 38.519 38.000 -0.057 0.000 1.423 141 I HN 0.122 nan 8.210 nan 0.000 0.493 142 V N 8.479 128.392 119.914 -0.003 0.000 2.406 142 V HA 0.393 4.513 4.120 0.000 0.000 0.272 142 V C 0.651 176.763 176.094 0.029 0.000 1.043 142 V CA -0.590 61.715 62.300 0.009 0.000 0.915 142 V CB 0.853 32.694 31.823 0.030 0.000 0.988 142 V HN 0.672 nan 8.190 nan 0.000 0.466 143 R N 3.031 123.548 120.500 0.028 0.000 2.939 143 R HA 0.568 4.908 4.340 0.000 0.000 0.254 143 R C -0.529 175.803 176.300 0.052 0.000 1.123 143 R CA -0.904 55.219 56.100 0.039 0.000 1.020 143 R CB 1.433 31.749 30.300 0.025 0.000 1.206 143 R HN 0.847 nan 8.270 nan 0.000 0.491 144 N N -0.963 117.768 118.700 0.051 0.000 2.604 144 N HA 0.092 4.832 4.740 0.000 0.000 0.297 144 N C -0.056 175.483 175.510 0.047 0.000 1.266 144 N CA -0.687 52.395 53.050 0.053 0.000 0.961 144 N CB 0.306 38.822 38.487 0.049 0.000 1.166 144 N HN 0.412 nan 8.380 nan 0.000 0.601 145 D N -1.013 119.414 120.400 0.044 0.000 2.228 145 D HA -0.201 4.439 4.640 0.000 0.000 0.203 145 D C 0.271 176.592 176.300 0.034 0.000 0.988 145 D CA 1.376 55.399 54.000 0.038 0.000 0.864 145 D CB -0.398 40.422 40.800 0.033 0.000 0.928 145 D HN 0.591 nan 8.370 nan 0.000 0.469 146 N N -0.376 118.345 118.700 0.035 0.000 2.313 146 N HA 0.231 4.972 4.740 0.000 0.000 0.207 146 N C 0.272 175.805 175.510 0.037 0.000 1.141 146 N CA 0.606 53.677 53.050 0.035 0.000 0.830 146 N CB 0.120 38.628 38.487 0.035 0.000 1.008 146 N HN 0.114 nan 8.380 nan 0.000 0.481 147 A N -0.410 122.432 122.820 0.036 0.000 2.847 147 A HA -0.260 4.060 4.320 0.000 0.000 0.263 147 A C -0.049 177.560 177.584 0.042 0.000 1.391 147 A CA 0.949 53.007 52.037 0.034 0.000 0.866 147 A CB -2.249 16.771 19.000 0.032 0.000 1.057 147 A HN 0.532 nan 8.150 nan 0.000 0.673 148 E N -0.429 119.799 120.200 0.047 0.000 2.283 148 E HA 0.440 4.790 4.350 0.000 0.000 0.278 148 E C 0.087 176.722 176.600 0.059 0.000 1.027 148 E CA -0.530 55.904 56.400 0.056 0.000 0.843 148 E CB 1.413 31.147 29.700 0.057 0.000 1.062 148 E HN 0.309 nan 8.360 nan 0.000 0.401 149 V N 5.253 125.209 119.914 0.069 0.000 2.446 149 V HA -0.076 4.044 4.120 0.000 0.000 0.276 149 V C 0.740 176.886 176.094 0.086 0.000 1.030 149 V CA 0.316 62.661 62.300 0.075 0.000 1.033 149 V CB 0.431 32.309 31.823 0.091 0.000 0.993 149 V HN 0.663 nan 8.190 nan 0.000 0.477 150 L N 5.340 126.609 121.223 0.076 0.000 2.221 150 L HA 0.319 4.659 4.340 0.000 0.000 0.202 150 L C 1.099 178.019 176.870 0.083 0.000 1.074 150 L CA 1.193 56.079 54.840 0.077 0.000 0.795 150 L CB -0.385 41.715 42.059 0.067 0.000 0.960 150 L HN 0.894 nan 8.230 nan 0.000 0.458 151 R N -1.967 118.580 120.500 0.080 0.000 3.000 151 R HA 0.394 4.734 4.340 0.000 0.000 0.280 151 R C -1.545 174.799 176.300 0.073 0.000 0.950 151 R CA -0.799 55.351 56.100 0.083 0.000 0.822 151 R CB 0.586 30.928 30.300 0.070 0.000 1.445 151 R HN -0.154 nan 8.270 nan 0.000 0.492 152 I N 1.319 121.934 120.570 0.076 0.000 2.436 152 I HA 0.423 4.593 4.170 0.000 0.000 0.289 152 I C -0.747 175.392 176.117 0.037 0.000 1.010 152 I CA -1.279 60.056 61.300 0.058 0.000 1.098 152 I CB 2.162 40.218 38.000 0.092 0.000 1.266 152 I HN 0.366 nan 8.210 nan 0.000 0.434 153 V N 6.564 126.483 119.914 0.008 0.000 2.448 153 V HA 0.411 4.531 4.120 0.000 0.000 0.295 153 V C -0.029 176.037 176.094 -0.047 0.000 1.025 153 V CA -0.383 61.918 62.300 0.002 0.000 0.859 153 V CB 1.748 33.579 31.823 0.013 0.000 0.988 153 V HN 0.603 nan 8.190 nan 0.000 0.431 154 E N 3.656 123.807 120.200 -0.081 0.000 2.390 154 E HA 0.077 4.427 4.350 0.000 0.000 0.261 154 E C 0.617 177.153 176.600 -0.107 0.000 1.076 154 E CA 0.036 56.339 56.400 -0.161 0.000 0.905 154 E CB 1.370 30.879 29.700 -0.319 0.000 0.984 154 E HN 0.833 nan 8.360 nan 0.000 0.427 155 Q N 2.770 122.476 119.800 -0.157 0.000 2.062 155 Q HA -0.235 4.105 4.340 0.000 0.000 0.209 155 Q C 1.368 177.316 176.000 -0.088 0.000 0.996 155 Q CA 1.990 57.696 55.803 -0.160 0.000 0.859 155 Q CB 0.101 28.637 28.738 -0.336 0.000 0.920 155 Q HN 0.255 nan 8.270 nan 0.000 0.415 156 K N 0.497 120.850 120.400 -0.077 0.000 2.063 156 K HA -0.125 4.196 4.320 0.000 0.000 0.208 156 K C 1.516 178.130 176.600 0.023 0.000 1.048 156 K CA 1.578 57.857 56.287 -0.012 0.000 0.928 156 K CB -0.308 32.198 32.500 0.010 0.000 0.713 156 K HN 0.483 nan 8.250 nan 0.000 0.442 157 D N 0.609 121.032 120.400 0.040 0.000 2.349 157 D HA 0.035 4.675 4.640 0.000 0.000 0.215 157 D C 0.509 176.834 176.300 0.043 0.000 1.016 157 D CA 0.101 54.138 54.000 0.062 0.000 0.870 157 D CB 0.228 41.101 40.800 0.121 0.000 0.917 157 D HN 0.050 nan 8.370 nan 0.000 0.524 158 A N 1.395 124.228 122.820 0.020 0.000 2.386 158 A HA 0.357 4.677 4.320 0.000 0.000 0.248 158 A C 0.926 178.533 177.584 0.038 0.000 1.082 158 A CA -0.276 51.773 52.037 0.020 0.000 0.789 158 A CB 0.337 19.332 19.000 -0.009 0.000 1.025 158 A HN 0.140 nan 8.150 nan 0.000 0.490 159 T N -1.200 113.388 114.554 0.056 0.000 2.847 159 T HA 0.292 4.642 4.350 0.000 0.000 0.279 159 T C 0.726 175.474 174.700 0.081 0.000 0.984 159 T CA 0.413 62.562 62.100 0.080 0.000 0.988 159 T CB 0.906 69.848 68.868 0.123 0.000 1.040 159 T HN 0.639 nan 8.240 nan 0.000 0.528 160 D N -0.462 119.996 120.400 0.096 0.000 2.158 160 D HA -0.177 4.463 4.640 0.000 0.000 0.197 160 D C 1.465 177.835 176.300 0.117 0.000 0.995 160 D CA 1.280 55.335 54.000 0.092 0.000 0.846 160 D CB -0.307 40.548 40.800 0.092 0.000 0.941 160 D HN 0.531 nan 8.370 nan 0.000 0.456 161 F N 1.313 121.273 119.950 0.016 0.000 2.146 161 F HA 0.009 4.536 4.527 0.000 0.000 0.298 161 F C 1.993 177.800 175.800 0.013 0.000 1.096 161 F CA 1.391 59.399 58.000 0.013 0.000 1.275 161 F CB -0.332 38.675 39.000 0.011 0.000 1.008 161 F HN -0.016 nan 8.300 nan 0.000 0.480 162 E N 0.211 120.272 120.200 -0.231 0.000 2.150 162 E HA -0.193 4.157 4.350 0.000 0.000 0.193 162 E C 1.968 178.429 176.600 -0.231 0.000 0.985 162 E CA 1.080 57.290 56.400 -0.317 0.000 0.814 162 E CB -0.213 29.434 29.700 -0.088 0.000 0.752 162 E HN 0.453 nan 8.360 nan 0.000 0.466 163 K N 0.684 121.011 120.400 -0.122 0.000 2.280 163 K HA -0.196 4.125 4.320 0.000 0.000 0.202 163 K C 2.030 178.577 176.600 -0.088 0.000 1.047 163 K CA 0.886 57.134 56.287 -0.065 0.000 0.942 163 K CB -0.021 32.482 32.500 0.005 0.000 0.739 163 K HN -0.029 nan 8.250 nan 0.000 0.457 164 Q N 1.077 120.782 119.800 -0.159 0.000 2.472 164 Q HA 0.056 4.396 4.340 0.000 0.000 0.208 164 Q C -0.071 175.828 176.000 -0.168 0.000 0.958 164 Q CA 0.307 56.025 55.803 -0.141 0.000 0.932 164 Q CB 0.094 28.747 28.738 -0.142 0.000 1.007 164 Q HN 0.214 nan 8.270 nan 0.000 0.508 165 I N 1.377 121.821 120.570 -0.210 0.000 2.556 165 I HA -0.054 4.116 4.170 0.000 0.000 0.284 165 I C 0.986 177.019 176.117 -0.139 0.000 1.114 165 I CA 0.320 61.510 61.300 -0.183 0.000 1.418 165 I CB 0.897 38.785 38.000 -0.187 0.000 1.394 165 I HN 0.093 nan 8.210 nan 0.000 0.552 166 K N 4.059 124.376 120.400 -0.139 0.000 2.356 166 K HA 0.025 4.345 4.320 0.000 0.000 0.195 166 K C 0.526 176.993 176.600 -0.222 0.000 1.037 166 K CA 0.226 56.418 56.287 -0.158 0.000 1.014 166 K CB 0.149 32.564 32.500 -0.141 0.000 0.815 166 K HN 0.547 nan 8.250 nan 0.000 0.507 167 E N 2.628 122.705 120.200 -0.205 0.000 2.180 167 E HA 0.128 4.478 4.350 0.000 0.000 0.283 167 E C -0.574 175.892 176.600 -0.223 0.000 1.061 167 E CA -0.409 55.846 56.400 -0.242 0.000 0.861 167 E CB 0.413 30.004 29.700 -0.183 0.000 1.056 167 E HN 0.189 nan 8.360 nan 0.000 0.407 168 I N 1.337 121.732 120.570 -0.293 0.000 2.750 168 I HA 0.494 4.665 4.170 0.000 0.000 0.308 168 I C -0.397 175.592 176.117 -0.213 0.000 1.016 168 I CA -1.318 59.832 61.300 -0.249 0.000 1.098 168 I CB 1.690 39.448 38.000 -0.403 0.000 1.279 168 I HN 0.319 nan 8.210 nan 0.000 0.454 169 N N 2.199 120.828 118.700 -0.118 0.000 2.422 169 N HA 0.165 4.905 4.740 0.000 0.000 0.264 169 N C 0.805 176.248 175.510 -0.112 0.000 1.063 169 N CA 0.058 53.041 53.050 -0.111 0.000 0.959 169 N CB 1.258 39.728 38.487 -0.028 0.000 1.087 169 N HN 0.814 nan 8.380 nan 0.000 0.483 170 T N 0.676 115.113 114.554 -0.195 0.000 3.085 170 T HA 0.174 4.524 4.350 0.000 0.000 0.263 170 T C 1.299 175.911 174.700 -0.147 0.000 1.127 170 T CA 0.473 62.486 62.100 -0.146 0.000 1.103 170 T CB -0.483 68.285 68.868 -0.167 0.000 0.921 170 T HN 0.758 nan 8.240 nan 0.000 0.510 171 G N 0.348 108.971 108.800 -0.295 0.000 2.157 171 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 171 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 171 G C 0.135 174.782 174.900 -0.421 0.000 0.979 171 G CA 0.171 45.120 45.100 -0.253 0.000 0.650 171 G HN 0.749 nan 8.290 nan 0.000 0.529 172 T N 0.277 114.456 114.554 -0.624 0.000 2.829 172 T HA 0.730 5.080 4.350 0.000 0.000 0.280 172 T C -0.857 173.438 174.700 -0.676 0.000 0.999 172 T CA -0.164 61.683 62.100 -0.420 0.000 0.983 172 T CB 1.558 70.310 68.868 -0.193 0.000 0.968 172 T HN 0.380 nan 8.240 nan 0.000 0.446 173 Y N -0.014 120.182 120.300 -0.173 0.000 2.670 173 Y HA 0.642 5.192 4.550 0.000 0.000 0.334 173 Y C -0.625 174.965 175.900 -0.518 0.000 1.185 173 Y CA -1.557 56.298 58.100 -0.408 0.000 1.053 173 Y CB 1.080 39.084 38.460 -0.761 0.000 1.298 173 Y HN 0.437 nan 8.280 nan 0.000 0.459 174 V N -0.594 119.016 119.914 -0.507 0.000 2.531 174 V HA 0.761 4.881 4.120 0.000 0.000 0.301 174 V C -1.372 174.268 176.094 -0.757 0.000 1.034 174 V CA -0.955 60.999 62.300 -0.578 0.000 0.865 174 V CB 1.399 32.822 31.823 -0.667 0.000 0.995 174 V HN 0.559 nan 8.190 nan 0.000 0.424 175 F N 1.303 121.171 119.950 -0.138 0.000 2.563 175 F HA 0.552 5.079 4.527 0.000 0.000 0.316 175 F C 0.191 176.049 175.800 0.096 0.000 1.076 175 F CA -0.997 57.003 58.000 -0.000 0.000 0.921 175 F CB 1.720 40.736 39.000 0.028 0.000 1.209 175 F HN 0.754 nan 8.300 nan 0.000 0.462 176 D N 1.331 121.962 120.400 0.385 0.000 2.401 176 D HA 0.008 4.648 4.640 0.000 0.000 0.254 176 D C 1.012 177.473 176.300 0.268 0.000 1.192 176 D CA 0.426 54.621 54.000 0.325 0.000 0.885 176 D CB 0.603 41.520 40.800 0.195 0.000 1.147 176 D HN 0.546 nan 8.370 nan 0.000 0.478 177 N N 3.219 122.089 118.700 0.284 0.000 2.061 177 N HA -0.233 4.507 4.740 0.000 0.000 0.193 177 N C 1.097 176.784 175.510 0.295 0.000 1.030 177 N CA 1.688 54.928 53.050 0.317 0.000 0.856 177 N CB 0.130 38.880 38.487 0.438 0.000 1.023 177 N HN 0.580 nan 8.380 nan 0.000 0.424 178 E N -0.510 119.832 120.200 0.238 0.000 2.038 178 E HA -0.169 4.181 4.350 0.000 0.000 0.195 178 E C 2.020 178.740 176.600 0.199 0.000 1.000 178 E CA 0.858 57.383 56.400 0.208 0.000 0.803 178 E CB -0.024 29.760 29.700 0.141 0.000 0.750 178 E HN 0.279 nan 8.360 nan 0.000 0.448 179 R N 0.597 121.204 120.500 0.178 0.000 2.115 179 R HA -0.094 4.247 4.340 0.000 0.000 0.230 179 R C 2.423 178.877 176.300 0.256 0.000 1.111 179 R CA 0.498 56.733 56.100 0.225 0.000 0.976 179 R CB -0.883 29.525 30.300 0.179 0.000 0.870 179 R HN 0.198 nan 8.270 nan 0.000 0.445 180 L N 0.517 121.816 121.223 0.126 0.000 1.956 180 L HA -0.165 4.175 4.340 0.000 0.000 0.216 180 L C 1.946 178.621 176.870 -0.325 0.000 1.073 180 L CA 1.882 56.602 54.840 -0.198 0.000 0.762 180 L CB -0.954 40.813 42.059 -0.487 0.000 0.889 180 L HN -0.016 nan 8.230 nan 0.000 0.433 181 F N -0.048 119.888 119.950 -0.022 0.000 2.293 181 F HA -0.107 4.420 4.527 0.000 0.000 0.300 181 F C 2.539 178.311 175.800 -0.046 0.000 1.086 181 F CA 1.140 59.108 58.000 -0.053 0.000 1.375 181 F CB -0.551 38.423 39.000 -0.043 0.000 1.045 181 F HN 0.200 nan 8.300 nan 0.000 0.516 182 E N 0.191 120.470 120.200 0.131 0.000 2.072 182 E HA -0.109 4.241 4.350 0.000 0.000 0.190 182 E C 2.482 179.079 176.600 -0.005 0.000 0.982 182 E CA 1.076 57.521 56.400 0.076 0.000 0.803 182 E CB -0.579 29.178 29.700 0.097 0.000 0.755 182 E HN 0.321 nan 8.360 nan 0.000 0.453 183 A N 1.078 123.858 122.820 -0.067 0.000 1.933 183 A HA -0.152 4.169 4.320 0.000 0.000 0.218 183 A C 2.206 179.659 177.584 -0.218 0.000 1.175 183 A CA 0.917 52.813 52.037 -0.236 0.000 0.628 183 A CB -0.531 18.110 19.000 -0.597 0.000 0.814 183 A HN 0.172 nan 8.150 nan 0.000 0.444 184 L N 0.050 121.155 121.223 -0.197 0.000 2.129 184 L HA -0.182 4.158 4.340 0.000 0.000 0.212 184 L C 2.182 179.001 176.870 -0.085 0.000 1.087 184 L CA 1.741 56.487 54.840 -0.156 0.000 0.757 184 L CB -0.400 41.578 42.059 -0.136 0.000 0.896 184 L HN 0.265 nan 8.230 nan 0.000 0.434 185 K N -0.516 119.853 120.400 -0.052 0.000 2.280 185 K HA -0.064 4.256 4.320 0.000 0.000 0.202 185 K C 1.169 177.750 176.600 -0.032 0.000 1.047 185 K CA 0.770 57.037 56.287 -0.032 0.000 0.942 185 K CB -0.439 32.054 32.500 -0.012 0.000 0.739 185 K HN 0.460 nan 8.250 nan 0.000 0.457 186 N N 1.181 119.851 118.700 -0.051 0.000 2.268 186 N HA 0.072 4.812 4.740 0.000 0.000 0.204 186 N C 0.630 176.122 175.510 -0.030 0.000 1.124 186 N CA 0.035 53.060 53.050 -0.042 0.000 0.838 186 N CB 0.319 38.768 38.487 -0.063 0.000 0.994 186 N HN 0.356 nan 8.380 nan 0.000 0.489 187 I N -0.916 119.648 120.570 -0.010 0.000 2.566 187 I HA 0.475 4.645 4.170 0.000 0.000 0.303 187 I C -0.386 175.816 176.117 0.141 0.000 0.983 187 I CA -0.956 60.367 61.300 0.038 0.000 1.235 187 I CB 1.445 39.477 38.000 0.053 0.000 1.386 187 I HN -0.141 nan 8.210 nan 0.000 0.494 188 N N 0.779 119.536 118.700 0.094 0.000 2.774 188 N HA 0.345 5.085 4.740 0.000 0.000 0.264 188 N C -0.051 175.326 175.510 -0.223 0.000 1.415 188 N CA -0.432 52.661 53.050 0.072 0.000 0.815 188 N CB 1.166 39.660 38.487 0.012 0.000 1.514 188 N HN 0.642 nan 8.380 nan 0.000 0.523 189 T N -3.335 110.959 114.554 -0.433 0.000 3.324 189 T HA 0.175 4.525 4.350 0.000 0.000 0.250 189 T C -0.315 174.170 174.700 -0.358 0.000 1.059 189 T CA -0.432 61.326 62.100 -0.570 0.000 0.951 189 T CB -1.122 67.344 68.868 -0.671 0.000 1.030 189 T HN 0.415 nan 8.240 nan 0.000 0.576 190 N N 4.278 122.824 118.700 -0.256 0.000 2.895 190 N HA 0.233 4.973 4.740 0.000 0.000 0.277 190 N C -0.520 174.879 175.510 -0.185 0.000 1.185 190 N CA -0.109 52.835 53.050 -0.176 0.000 1.106 190 N CB -0.004 38.418 38.487 -0.108 0.000 1.422 190 N HN 0.824 nan 8.380 nan 0.000 0.521 191 N N -2.062 116.507 118.700 -0.220 0.000 3.020 191 N HA 0.374 5.114 4.740 0.000 0.000 0.248 191 N C 0.342 175.792 175.510 -0.099 0.000 1.480 191 N CA -0.882 52.068 53.050 -0.167 0.000 0.874 191 N CB 0.175 38.463 38.487 -0.332 0.000 1.433 191 N HN -0.099 nan 8.380 nan 0.000 0.530 192 A N -0.817 122.000 122.820 -0.004 0.000 2.131 192 A HA -0.165 4.155 4.320 0.000 0.000 0.220 192 A C 1.267 178.856 177.584 0.009 0.000 1.158 192 A CA 1.410 53.456 52.037 0.014 0.000 0.665 192 A CB -0.665 18.363 19.000 0.046 0.000 0.795 192 A HN 0.670 nan 8.150 nan 0.000 0.460 193 Q N -1.951 117.859 119.800 0.016 0.000 2.247 193 Q HA 0.280 4.620 4.340 0.000 0.000 0.211 193 Q C 0.893 176.839 176.000 -0.089 0.000 0.861 193 Q CA 0.191 56.001 55.803 0.012 0.000 0.949 193 Q CB 0.466 29.293 28.738 0.148 0.000 1.115 193 Q HN 0.780 nan 8.270 nan 0.000 0.507 194 G N 2.080 110.771 108.800 -0.183 0.000 2.323 194 G HA2 -0.293 3.667 3.960 0.000 0.000 0.292 194 G HA3 -0.293 3.667 3.960 0.000 0.000 0.292 194 G C -0.317 174.381 174.900 -0.337 0.000 1.040 194 G CA 0.696 45.647 45.100 -0.249 0.000 0.942 194 G HN 0.331 nan 8.290 nan 0.000 0.506 195 E N -1.664 118.281 120.200 -0.425 0.000 2.359 195 E HA 0.541 4.891 4.350 0.000 0.000 0.266 195 E C -0.889 175.379 176.600 -0.552 0.000 0.920 195 E CA -1.132 55.034 56.400 -0.390 0.000 0.788 195 E CB 1.168 30.841 29.700 -0.045 0.000 1.279 195 E HN 0.189 nan 8.360 nan 0.000 0.438 196 Y N 1.204 121.450 120.300 -0.089 0.000 2.477 196 Y HA 0.170 4.721 4.550 0.000 0.000 0.349 196 Y C -0.553 175.413 175.900 0.109 0.000 0.977 196 Y CA -0.487 57.589 58.100 -0.041 0.000 1.214 196 Y CB 0.013 38.503 38.460 0.050 0.000 1.124 196 Y HN 0.298 nan 8.280 nan 0.000 0.521 197 Y N 3.396 123.752 120.300 0.094 0.000 2.359 197 Y HA 0.077 4.627 4.550 0.000 0.000 0.334 197 Y C 1.171 177.087 175.900 0.026 0.000 1.058 197 Y CA -1.478 56.654 58.100 0.054 0.000 1.244 197 Y CB 0.565 39.038 38.460 0.022 0.000 1.187 197 Y HN 0.612 nan 8.280 nan 0.000 0.510 198 I N 2.372 123.041 120.570 0.166 0.000 2.493 198 I HA -0.193 3.977 4.170 0.000 0.000 0.254 198 I C 2.128 178.220 176.117 -0.042 0.000 1.160 198 I CA 1.746 63.043 61.300 -0.005 0.000 1.445 198 I CB -0.565 37.413 38.000 -0.038 0.000 1.086 198 I HN 0.769 nan 8.210 nan 0.000 0.433 199 T N -2.770 111.823 114.554 0.065 0.000 2.977 199 T HA -0.142 4.208 4.350 0.000 0.000 0.271 199 T C 1.569 176.315 174.700 0.077 0.000 1.105 199 T CA 1.302 63.454 62.100 0.087 0.000 1.116 199 T CB -0.586 68.329 68.868 0.078 0.000 0.878 199 T HN 0.282 nan 8.240 nan 0.000 0.509 200 D N 1.475 121.927 120.400 0.086 0.000 2.312 200 D HA -0.021 4.619 4.640 0.000 0.000 0.211 200 D C 2.322 178.573 176.300 -0.083 0.000 0.964 200 D CA 0.888 54.912 54.000 0.040 0.000 0.877 200 D CB -0.086 40.746 40.800 0.054 0.000 0.924 200 D HN 0.552 nan 8.370 nan 0.000 0.515 201 V N -1.267 118.541 119.914 -0.177 0.000 2.759 201 V HA -0.157 3.964 4.120 0.000 0.000 0.256 201 V C 2.059 177.935 176.094 -0.363 0.000 1.080 201 V CA 0.726 62.773 62.300 -0.421 0.000 1.101 201 V CB -0.483 30.974 31.823 -0.609 0.000 0.698 201 V HN 0.005 nan 8.190 nan 0.000 0.477 202 I N 2.534 123.089 120.570 -0.024 0.000 2.202 202 I HA -0.047 4.123 4.170 0.000 0.000 0.242 202 I C 2.785 178.957 176.117 0.091 0.000 1.091 202 I CA 1.802 63.202 61.300 0.165 0.000 1.368 202 I CB -1.972 36.153 38.000 0.208 0.000 1.058 202 I HN 0.429 nan 8.210 nan 0.000 0.410 203 G N 1.316 110.133 108.800 0.027 0.000 2.422 203 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 203 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 203 G C 1.636 176.523 174.900 -0.020 0.000 1.146 203 G CA 0.253 45.368 45.100 0.024 0.000 0.769 203 G HN 0.197 nan 8.290 nan 0.000 0.547 204 I N 0.532 121.021 120.570 -0.136 0.000 2.226 204 I HA -0.053 4.117 4.170 0.000 0.000 0.245 204 I C 2.447 178.485 176.117 -0.131 0.000 1.100 204 I CA 0.791 61.972 61.300 -0.199 0.000 1.374 204 I CB -1.264 36.511 38.000 -0.376 0.000 1.057 204 I HN 0.063 nan 8.210 nan 0.000 0.413 205 F N 1.120 121.094 119.950 0.041 0.000 2.293 205 F HA -0.146 4.381 4.527 0.000 0.000 0.300 205 F C 2.662 178.497 175.800 0.057 0.000 1.086 205 F CA 0.912 58.946 58.000 0.056 0.000 1.375 205 F CB -0.958 38.095 39.000 0.088 0.000 1.045 205 F HN 0.046 nan 8.300 nan 0.000 0.516 206 R N 1.051 121.680 120.500 0.214 0.000 2.092 206 R HA -0.114 4.227 4.340 0.000 0.000 0.231 206 R C 1.888 178.251 176.300 0.105 0.000 1.119 206 R CA 1.569 57.756 56.100 0.146 0.000 0.970 206 R CB -0.578 29.789 30.300 0.112 0.000 0.864 206 R HN 0.333 nan 8.270 nan 0.000 0.440 207 E N -0.712 119.536 120.200 0.080 0.000 2.077 207 E HA -0.144 4.207 4.350 0.000 0.000 0.193 207 E C 1.529 178.171 176.600 0.071 0.000 0.989 207 E CA 1.817 58.252 56.400 0.058 0.000 0.800 207 E CB -0.170 29.549 29.700 0.031 0.000 0.746 207 E HN 0.590 nan 8.360 nan 0.000 0.452 208 T N -2.533 112.080 114.554 0.099 0.000 3.160 208 T HA 0.144 4.494 4.350 0.000 0.000 0.257 208 T C 1.566 176.328 174.700 0.104 0.000 1.147 208 T CA 0.616 62.780 62.100 0.107 0.000 1.064 208 T CB 0.213 69.171 68.868 0.149 0.000 0.949 208 T HN 0.331 nan 8.240 nan 0.000 0.526 209 G N 1.018 109.883 108.800 0.108 0.000 2.184 209 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 209 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 209 G C -0.138 174.815 174.900 0.088 0.000 0.975 209 G CA 0.220 45.373 45.100 0.088 0.000 0.642 209 G HN 0.671 nan 8.290 nan 0.000 0.536 210 E N 0.414 120.683 120.200 0.115 0.000 2.418 210 E HA 0.273 4.623 4.350 0.000 0.000 0.261 210 E C 0.647 177.277 176.600 0.050 0.000 1.070 210 E CA -0.087 56.353 56.400 0.067 0.000 0.931 210 E CB 0.512 30.244 29.700 0.052 0.000 0.954 210 E HN 0.281 nan 8.360 nan 0.000 0.439 211 K N 1.839 122.240 120.400 0.001 0.000 2.412 211 K HA 0.111 4.431 4.320 0.000 0.000 0.284 211 K C -1.201 175.413 176.600 0.022 0.000 1.046 211 K CA -0.106 56.188 56.287 0.012 0.000 0.999 211 K CB 0.420 32.912 32.500 -0.013 0.000 0.941 211 K HN 0.167 nan 8.250 nan 0.000 0.474 212 V N 3.312 123.275 119.914 0.081 0.000 2.540 212 V HA 0.565 4.685 4.120 0.000 0.000 0.302 212 V C 0.413 176.584 176.094 0.129 0.000 1.035 212 V CA -0.675 61.701 62.300 0.126 0.000 0.873 212 V CB 1.725 33.658 31.823 0.184 0.000 0.992 212 V HN 0.973 nan 8.190 nan 0.000 0.428 213 G N 2.648 111.542 108.800 0.156 0.000 2.714 213 G HA2 0.852 4.812 3.960 0.000 0.000 0.292 213 G HA3 0.852 4.812 3.960 0.000 0.000 0.292 213 G C -1.257 173.728 174.900 0.142 0.000 1.308 213 G CA -0.408 44.804 45.100 0.187 0.000 0.964 213 G HN 1.107 nan 8.290 nan 0.000 0.484 214 A N -0.466 122.397 122.820 0.071 0.000 2.381 214 A HA 0.628 4.948 4.320 0.000 0.000 0.299 214 A C -1.885 175.482 177.584 -0.362 0.000 1.049 214 A CA -0.551 51.432 52.037 -0.090 0.000 0.715 214 A CB 1.371 20.328 19.000 -0.072 0.000 1.222 214 A HN 1.052 nan 8.150 nan 0.000 0.428 215 Y N 2.261 122.187 120.300 -0.623 0.000 2.331 215 Y HA 0.563 5.113 4.550 0.000 0.000 0.338 215 Y C 0.031 175.668 175.900 -0.439 0.000 0.976 215 Y CA -0.220 57.333 58.100 -0.911 0.000 1.137 215 Y CB 1.430 39.300 38.460 -0.983 0.000 1.172 215 Y HN 0.591 nan 8.280 nan 0.000 0.478 216 T N 7.385 121.350 114.554 -0.981 0.000 2.806 216 T HA 0.355 4.705 4.350 0.000 0.000 0.290 216 T C 0.057 174.348 174.700 -0.682 0.000 0.966 216 T CA -0.574 61.158 62.100 -0.612 0.000 1.060 216 T CB 0.530 69.215 68.868 -0.305 0.000 0.927 216 T HN 0.585 nan 8.240 nan 0.000 0.485 217 L N 3.482 124.536 121.223 -0.281 0.000 2.490 217 L HA 0.093 4.433 4.340 0.000 0.000 0.274 217 L C 1.837 178.626 176.870 -0.134 0.000 1.201 217 L CA -0.008 54.751 54.840 -0.135 0.000 0.869 217 L CB 0.504 42.577 42.059 0.024 0.000 1.123 217 L HN 0.706 nan 8.230 nan 0.000 0.484 218 K N 0.955 121.256 120.400 -0.166 0.000 2.155 218 K HA -0.069 4.251 4.320 0.000 0.000 0.203 218 K C 0.112 176.519 176.600 -0.323 0.000 1.052 218 K CA 0.779 56.932 56.287 -0.223 0.000 0.948 218 K CB 0.037 32.459 32.500 -0.130 0.000 0.728 218 K HN 0.489 nan 8.250 nan 0.000 0.448 219 D N -0.289 119.983 120.400 -0.213 0.000 2.453 219 D HA 0.073 4.713 4.640 0.000 0.000 0.238 219 D C 0.279 176.546 176.300 -0.055 0.000 1.088 219 D CA -0.619 53.254 54.000 -0.211 0.000 0.854 219 D CB 0.507 41.225 40.800 -0.135 0.000 1.076 219 D HN -0.199 nan 8.370 nan 0.000 0.533 220 F N 1.389 121.266 119.950 -0.122 0.000 2.408 220 F HA -0.064 4.463 4.527 0.000 0.000 0.300 220 F C 1.820 177.547 175.800 -0.121 0.000 1.090 220 F CA 0.364 58.283 58.000 -0.135 0.000 1.427 220 F CB -0.417 38.501 39.000 -0.137 0.000 1.070 220 F HN 0.381 nan 8.300 nan 0.000 0.549 221 D N 0.265 120.707 120.400 0.070 0.000 2.178 221 D HA -0.154 4.486 4.640 0.000 0.000 0.201 221 D C 1.965 178.264 176.300 -0.001 0.000 0.980 221 D CA 0.938 54.947 54.000 0.015 0.000 0.842 221 D CB -0.323 40.464 40.800 -0.021 0.000 0.948 221 D HN 0.386 nan 8.370 nan 0.000 0.472 222 E N 0.227 120.424 120.200 -0.005 0.000 2.333 222 E HA -0.106 4.244 4.350 0.000 0.000 0.198 222 E C 1.764 178.353 176.600 -0.018 0.000 1.007 222 E CA 0.744 57.134 56.400 -0.017 0.000 0.845 222 E CB 0.020 29.708 29.700 -0.019 0.000 0.766 222 E HN 0.234 nan 8.360 nan 0.000 0.507 223 S N 0.425 116.108 115.700 -0.028 0.000 2.561 223 S HA -0.032 4.438 4.470 0.000 0.000 0.225 223 S C 0.829 175.417 174.600 -0.020 0.000 0.977 223 S CA -0.373 57.785 58.200 -0.071 0.000 0.926 223 S CB -0.174 62.917 63.200 -0.182 0.000 0.769 223 S HN 0.115 nan 8.310 nan 0.000 0.533 224 L N 3.057 124.295 121.223 0.025 0.000 2.628 224 L HA 0.394 4.734 4.340 0.000 0.000 0.274 224 L C 0.536 177.492 176.870 0.143 0.000 1.209 224 L CA 0.577 55.484 54.840 0.112 0.000 0.930 224 L CB -0.212 41.886 42.059 0.065 0.000 1.183 224 L HN 0.273 nan 8.230 nan 0.000 0.492 225 G N 4.978 113.924 108.800 0.242 0.000 2.368 225 G HA2 0.533 4.493 3.960 0.000 0.000 0.320 225 G HA3 0.533 4.493 3.960 0.000 0.000 0.320 225 G C -1.137 173.761 174.900 -0.003 0.000 1.158 225 G CA -0.537 44.616 45.100 0.089 0.000 0.912 225 G HN 0.506 nan 8.290 nan 0.000 0.456 226 V N 3.604 123.514 119.914 -0.007 0.000 2.334 226 V HA 0.187 4.307 4.120 0.000 0.000 0.267 226 V C 0.131 176.192 176.094 -0.055 0.000 1.040 226 V CA -0.701 61.585 62.300 -0.023 0.000 0.866 226 V CB 1.078 32.901 31.823 -0.001 0.000 1.019 226 V HN 0.750 nan 8.190 nan 0.000 0.468 227 N N 2.908 121.560 118.700 -0.080 0.000 2.294 227 N HA 0.106 4.847 4.740 0.000 0.000 0.186 227 N C 0.084 175.547 175.510 -0.078 0.000 1.107 227 N CA 0.191 53.188 53.050 -0.088 0.000 0.884 227 N CB 0.860 39.277 38.487 -0.116 0.000 1.030 227 N HN 0.882 nan 8.380 nan 0.000 0.482 228 D N -1.890 118.469 120.400 -0.068 0.000 2.752 228 D HA 0.267 4.908 4.640 0.000 0.000 0.313 228 D C 0.565 176.827 176.300 -0.064 0.000 1.225 228 D CA -0.602 53.358 54.000 -0.065 0.000 0.976 228 D CB 0.954 41.734 40.800 -0.034 0.000 1.443 228 D HN -0.296 nan 8.370 nan 0.000 0.515 229 R N -0.301 120.166 120.500 -0.055 0.000 2.236 229 R HA 0.091 4.432 4.340 0.000 0.000 0.208 229 R C 1.641 177.935 176.300 -0.010 0.000 1.036 229 R CA 0.372 56.449 56.100 -0.038 0.000 1.001 229 R CB -0.338 29.948 30.300 -0.024 0.000 0.896 229 R HN 0.270 nan 8.270 nan 0.000 0.464 230 V N 1.384 121.294 119.914 -0.006 0.000 2.307 230 V HA -0.213 3.908 4.120 0.000 0.000 0.245 230 V C 2.547 178.648 176.094 0.012 0.000 1.045 230 V CA 2.074 64.378 62.300 0.007 0.000 1.024 230 V CB -0.678 31.150 31.823 0.009 0.000 0.651 230 V HN 0.336 nan 8.190 nan 0.000 0.449 231 A N -0.359 122.465 122.820 0.007 0.000 1.969 231 A HA -0.169 4.151 4.320 0.000 0.000 0.218 231 A C 2.144 179.736 177.584 0.014 0.000 1.169 231 A CA 1.850 53.897 52.037 0.016 0.000 0.635 231 A CB -0.547 18.457 19.000 0.006 0.000 0.810 231 A HN 0.450 nan 8.150 nan 0.000 0.445 232 L N -0.220 121.005 121.223 0.003 0.000 2.046 232 L HA -0.095 4.245 4.340 0.000 0.000 0.208 232 L C 2.649 179.537 176.870 0.030 0.000 1.077 232 L CA 2.134 56.984 54.840 0.016 0.000 0.747 232 L CB -0.624 41.440 42.059 0.009 0.000 0.896 232 L HN 0.337 nan 8.230 nan 0.000 0.432 233 A N -1.888 120.949 122.820 0.028 0.000 1.930 233 A HA -0.168 4.152 4.320 0.000 0.000 0.217 233 A C 2.247 179.852 177.584 0.036 0.000 1.175 233 A CA 2.071 54.130 52.037 0.036 0.000 0.627 233 A CB -1.065 17.954 19.000 0.031 0.000 0.815 233 A HN 0.499 nan 8.150 nan 0.000 0.443 234 T N 0.282 114.854 114.554 0.030 0.000 2.777 234 T HA 0.001 4.351 4.350 0.000 0.000 0.266 234 T C 2.238 176.950 174.700 0.020 0.000 1.040 234 T CA 1.452 63.569 62.100 0.027 0.000 1.141 234 T CB -0.413 68.474 68.868 0.031 0.000 0.868 234 T HN 0.588 nan 8.240 nan 0.000 0.444 235 A N 1.842 124.672 122.820 0.017 0.000 1.883 235 A HA -0.151 4.169 4.320 0.000 0.000 0.217 235 A C 2.307 179.890 177.584 -0.002 0.000 1.186 235 A CA 1.354 53.390 52.037 -0.002 0.000 0.624 235 A CB -0.474 18.525 19.000 -0.001 0.000 0.822 235 A HN 0.360 nan 8.150 nan 0.000 0.444 236 E N -0.230 119.987 120.200 0.027 0.000 2.085 236 E HA -0.180 4.171 4.350 0.000 0.000 0.194 236 E C 2.345 178.977 176.600 0.053 0.000 0.994 236 E CA 1.416 57.847 56.400 0.051 0.000 0.801 236 E CB -0.452 29.293 29.700 0.075 0.000 0.743 236 E HN 0.592 nan 8.360 nan 0.000 0.453 237 S N 0.183 115.910 115.700 0.046 0.000 2.368 237 S HA -0.103 4.367 4.470 0.000 0.000 0.224 237 S C 2.168 176.773 174.600 0.008 0.000 1.029 237 S CA 1.123 59.347 58.200 0.040 0.000 0.988 237 S CB -0.040 63.181 63.200 0.036 0.000 0.838 237 S HN 0.054 nan 8.310 nan 0.000 0.462 238 V N 1.598 121.508 119.914 -0.007 0.000 2.379 238 V HA -0.093 4.027 4.120 0.000 0.000 0.245 238 V C 2.506 178.576 176.094 -0.040 0.000 1.044 238 V CA 2.005 64.287 62.300 -0.029 0.000 1.036 238 V CB -0.643 31.160 31.823 -0.034 0.000 0.664 238 V HN 0.510 nan 8.190 nan 0.000 0.453 239 M N 0.374 119.949 119.600 -0.042 0.000 2.117 239 M HA -0.133 4.347 4.480 0.000 0.000 0.262 239 M C 2.212 178.508 176.300 -0.007 0.000 1.065 239 M CA 1.857 57.128 55.300 -0.048 0.000 1.114 239 M CB -0.685 31.864 32.600 -0.086 0.000 1.361 239 M HN 0.209 nan 8.290 nan 0.000 0.408 240 R N -0.511 119.998 120.500 0.016 0.000 2.083 240 R HA -0.204 4.136 4.340 0.000 0.000 0.237 240 R C 2.458 178.743 176.300 -0.026 0.000 1.137 240 R CA 2.112 58.226 56.100 0.024 0.000 0.951 240 R CB -0.416 29.910 30.300 0.044 0.000 0.851 240 R HN 0.446 nan 8.270 nan 0.000 0.434 241 R N 0.314 120.790 120.500 -0.041 0.000 2.081 241 R HA -0.159 4.181 4.340 0.000 0.000 0.235 241 R C 2.487 178.753 176.300 -0.057 0.000 1.131 241 R CA 1.827 57.886 56.100 -0.067 0.000 0.960 241 R CB -0.253 30.008 30.300 -0.065 0.000 0.856 241 R HN 0.218 nan 8.270 nan 0.000 0.436 242 R N 0.463 120.933 120.500 -0.051 0.000 2.073 242 R HA -0.111 4.229 4.340 0.000 0.000 0.234 242 R C 2.217 178.504 176.300 -0.023 0.000 1.134 242 R CA 1.830 57.904 56.100 -0.045 0.000 0.952 242 R CB -0.330 29.939 30.300 -0.051 0.000 0.850 242 R HN 0.272 nan 8.270 nan 0.000 0.433 243 I N 1.547 122.107 120.570 -0.017 0.000 2.179 243 I HA -0.301 3.869 4.170 0.000 0.000 0.242 243 I C 1.711 177.813 176.117 -0.026 0.000 1.088 243 I CA 1.338 62.629 61.300 -0.015 0.000 1.357 243 I CB -0.408 37.640 38.000 0.081 0.000 1.051 243 I HN 0.259 nan 8.210 nan 0.000 0.409 244 N N -0.202 118.471 118.700 -0.045 0.000 2.244 244 N HA -0.224 4.516 4.740 0.000 0.000 0.183 244 N C 1.763 177.072 175.510 -0.336 0.000 1.016 244 N CA 1.206 54.089 53.050 -0.278 0.000 0.866 244 N CB -0.655 37.472 38.487 -0.600 0.000 0.980 244 N HN 0.463 nan 8.380 nan 0.000 0.430 245 H N 1.296 120.209 119.070 -0.261 0.000 2.321 245 H HA -0.007 4.550 4.556 0.000 0.000 0.300 245 H C 2.070 177.312 175.328 -0.142 0.000 1.087 245 H CA 1.870 57.800 56.048 -0.197 0.000 1.319 245 H CB 0.145 29.820 29.762 -0.145 0.000 1.379 245 H HN 0.061 nan 8.280 nan 0.000 0.501 246 K N -0.619 119.733 120.400 -0.080 0.000 2.063 246 K HA -0.218 4.102 4.320 0.000 0.000 0.208 246 K C 1.931 178.427 176.600 -0.173 0.000 1.048 246 K CA 1.699 57.898 56.287 -0.146 0.000 0.928 246 K CB -0.165 32.212 32.500 -0.205 0.000 0.713 246 K HN 0.515 nan 8.250 nan 0.000 0.442 247 H N 0.195 119.272 119.070 0.011 0.000 2.389 247 H HA -0.069 4.488 4.556 0.000 0.000 0.299 247 H C 2.182 177.567 175.328 0.095 0.000 1.081 247 H CA 1.551 57.665 56.048 0.110 0.000 1.345 247 H CB -0.140 29.810 29.762 0.315 0.000 1.393 247 H HN 0.280 nan 8.280 nan 0.000 0.520 248 M N -0.177 119.476 119.600 0.088 0.000 2.132 248 M HA -0.131 4.349 4.480 0.000 0.000 0.263 248 M C 2.490 178.747 176.300 -0.072 0.000 1.065 248 M CA 0.909 56.219 55.300 0.015 0.000 1.122 248 M CB -0.057 32.449 32.600 -0.157 0.000 1.365 248 M HN -0.004 nan 8.290 nan 0.000 0.411 249 V N 0.817 120.622 119.914 -0.181 0.000 2.490 249 V HA -0.242 3.878 4.120 0.000 0.000 0.250 249 V C 1.483 177.546 176.094 -0.052 0.000 1.061 249 V CA 1.527 63.737 62.300 -0.151 0.000 1.064 249 V CB -0.795 30.920 31.823 -0.180 0.000 0.670 249 V HN 0.475 nan 8.190 nan 0.000 0.461 250 N N 0.195 118.888 118.700 -0.012 0.000 2.461 250 N HA 0.115 4.856 4.740 0.000 0.000 0.188 250 N C 1.335 176.870 175.510 0.042 0.000 1.134 250 N CA 0.981 54.047 53.050 0.025 0.000 0.878 250 N CB 0.593 39.116 38.487 0.060 0.000 0.972 250 N HN 0.579 nan 8.380 nan 0.000 0.456 251 G N -0.946 107.877 108.800 0.039 0.000 2.134 251 G HA2 -0.224 3.736 3.960 0.000 0.000 0.209 251 G HA3 -0.224 3.736 3.960 0.000 0.000 0.209 251 G C -0.382 174.549 174.900 0.052 0.000 0.993 251 G CA -0.095 45.026 45.100 0.036 0.000 0.669 251 G HN 0.148 nan 8.290 nan 0.000 0.519 252 V N 1.066 121.043 119.914 0.105 0.000 2.427 252 V HA 0.675 4.795 4.120 0.000 0.000 0.286 252 V C 0.687 176.877 176.094 0.160 0.000 1.034 252 V CA -0.382 61.973 62.300 0.092 0.000 0.893 252 V CB 1.767 33.667 31.823 0.127 0.000 0.982 252 V HN 0.313 nan 8.190 nan 0.000 0.452 253 S N 4.434 120.161 115.700 0.046 0.000 2.499 253 S HA 0.678 5.148 4.470 0.000 0.000 0.279 253 S C -0.769 173.867 174.600 0.060 0.000 1.219 253 S CA -0.178 58.079 58.200 0.094 0.000 1.062 253 S CB 0.333 63.545 63.200 0.019 0.000 0.978 253 S HN 0.447 nan 8.310 nan 0.000 0.489 254 F N 1.901 121.831 119.950 -0.034 0.000 2.477 254 F HA 0.341 4.868 4.527 0.000 0.000 0.335 254 F C 1.038 176.816 175.800 -0.036 0.000 1.130 254 F CA -0.863 57.112 58.000 -0.041 0.000 0.948 254 F CB 1.227 40.202 39.000 -0.043 0.000 1.154 254 F HN 0.335 nan 8.300 nan 0.000 0.439 255 V N 1.843 121.822 119.914 0.108 0.000 2.407 255 V HA -0.199 3.922 4.120 0.000 0.000 0.248 255 V C 0.542 176.684 176.094 0.080 0.000 1.055 255 V CA 1.629 63.968 62.300 0.066 0.000 1.049 255 V CB -0.516 31.321 31.823 0.024 0.000 0.662 255 V HN 0.733 nan 8.190 nan 0.000 0.455 256 N N -0.728 118.039 118.700 0.112 0.000 2.732 256 N HA 0.184 4.924 4.740 0.000 0.000 0.247 256 N C -2.133 173.420 175.510 0.072 0.000 1.305 256 N CA -1.347 51.744 53.050 0.068 0.000 0.762 256 N CB 1.599 40.107 38.487 0.034 0.000 1.361 256 N HN 0.010 nan 8.380 nan 0.000 0.545 257 P HA -0.055 nan 4.420 nan 0.000 0.228 257 P C 0.429 177.641 177.300 -0.147 0.000 1.151 257 P CA 0.885 63.895 63.100 -0.151 0.000 0.770 257 P CB 0.634 32.075 31.700 -0.431 0.000 0.786 258 E N -0.365 119.782 120.200 -0.088 0.000 2.481 258 E HA 0.120 4.470 4.350 0.000 0.000 0.195 258 E C 1.133 177.677 176.600 -0.093 0.000 1.047 258 E CA 0.302 56.658 56.400 -0.073 0.000 0.867 258 E CB 0.136 29.818 29.700 -0.029 0.000 0.858 258 E HN 0.228 nan 8.360 nan 0.000 0.513 259 A N 0.672 123.399 122.820 -0.154 0.000 2.674 259 A HA 0.289 4.610 4.320 0.000 0.000 0.286 259 A C -0.112 177.119 177.584 -0.588 0.000 0.980 259 A CA -0.329 51.566 52.037 -0.237 0.000 1.028 259 A CB 0.393 19.395 19.000 0.004 0.000 1.199 259 A HN -0.081 nan 8.150 nan 0.000 0.499 260 T N 0.396 114.505 114.554 -0.741 0.000 2.879 260 T HA 0.523 4.873 4.350 0.000 0.000 0.290 260 T C -1.394 172.862 174.700 -0.740 0.000 0.993 260 T CA -0.080 61.686 62.100 -0.557 0.000 0.975 260 T CB 0.688 69.578 68.868 0.035 0.000 0.981 260 T HN 0.215 nan 8.240 nan 0.000 0.439 261 Y N 2.994 123.330 120.300 0.059 0.000 2.587 261 Y HA 0.598 5.148 4.550 0.000 0.000 0.328 261 Y C 0.055 175.963 175.900 0.014 0.000 0.980 261 Y CA -1.131 56.986 58.100 0.029 0.000 1.272 261 Y CB 0.195 38.644 38.460 -0.019 0.000 1.094 261 Y HN 0.453 nan 8.280 nan 0.000 0.503 262 I N 3.349 124.001 120.570 0.137 0.000 2.418 262 I HA 0.259 4.429 4.170 0.000 0.000 0.287 262 I C -0.515 175.688 176.117 0.142 0.000 1.008 262 I CA -0.896 60.476 61.300 0.120 0.000 1.104 262 I CB 1.308 39.399 38.000 0.151 0.000 1.264 262 I HN 0.439 nan 8.210 nan 0.000 0.438 263 D N 3.734 124.200 120.400 0.111 0.000 2.378 263 D HA 0.013 4.653 4.640 0.000 0.000 0.238 263 D C 1.105 177.489 176.300 0.140 0.000 1.180 263 D CA 0.002 54.072 54.000 0.116 0.000 0.895 263 D CB 1.121 41.970 40.800 0.082 0.000 1.192 263 D HN 0.440 nan 8.370 nan 0.000 0.438 264 I N 0.974 121.628 120.570 0.140 0.000 2.248 264 I HA -0.261 3.910 4.170 0.000 0.000 0.248 264 I C 0.954 177.137 176.117 0.110 0.000 1.107 264 I CA 1.755 63.138 61.300 0.139 0.000 1.373 264 I CB 0.094 38.191 38.000 0.161 0.000 1.055 264 I HN 0.240 nan 8.210 nan 0.000 0.418 265 D N -0.234 120.220 120.400 0.091 0.000 2.368 265 D HA 0.182 4.822 4.640 0.000 0.000 0.218 265 D C 0.270 176.625 176.300 0.092 0.000 1.112 265 D CA 0.061 54.108 54.000 0.078 0.000 0.834 265 D CB 0.157 40.988 40.800 0.052 0.000 0.953 265 D HN 0.070 nan 8.370 nan 0.000 0.505 266 V N 1.626 121.610 119.914 0.117 0.000 2.655 266 V HA -0.021 4.100 4.120 0.000 0.000 0.300 266 V C 0.739 176.916 176.094 0.140 0.000 1.044 266 V CA 0.216 62.575 62.300 0.098 0.000 1.095 266 V CB 0.877 32.741 31.823 0.070 0.000 0.952 266 V HN -0.003 nan 8.190 nan 0.000 0.485 267 E N 5.037 125.288 120.200 0.084 0.000 2.166 267 E HA 0.629 4.979 4.350 0.000 0.000 0.275 267 E C -0.977 175.643 176.600 0.033 0.000 0.941 267 E CA -0.450 56.010 56.400 0.100 0.000 0.784 267 E CB 2.022 31.760 29.700 0.063 0.000 1.115 267 E HN 0.517 nan 8.360 nan 0.000 0.399 268 I N 2.234 122.831 120.570 0.046 0.000 2.478 268 I HA 0.365 4.535 4.170 0.000 0.000 0.287 268 I C -0.110 176.020 176.117 0.021 0.000 1.042 268 I CA -0.850 60.418 61.300 -0.053 0.000 1.067 268 I CB 1.835 39.673 38.000 -0.271 0.000 1.233 268 I HN 0.521 nan 8.210 nan 0.000 0.431 269 A N 7.528 130.346 122.820 -0.004 0.000 2.366 269 A HA 0.626 4.946 4.320 0.000 0.000 0.249 269 A C -2.476 175.112 177.584 0.007 0.000 1.084 269 A CA -1.102 50.940 52.037 0.009 0.000 0.794 269 A CB -0.313 18.684 19.000 -0.004 0.000 1.034 269 A HN 0.401 nan 8.150 nan 0.000 0.491 270 P HA 0.165 nan 4.420 nan 0.000 0.269 270 P C -0.019 177.278 177.300 -0.005 0.000 1.215 270 P CA 0.287 63.395 63.100 0.013 0.000 0.780 270 P CB 0.368 32.076 31.700 0.013 0.000 0.898 271 E N -2.582 117.613 120.200 -0.007 0.000 4.028 271 E HA -0.147 4.204 4.350 0.000 0.000 0.343 271 E C -0.160 176.415 176.600 -0.040 0.000 0.700 271 E CA 0.385 56.773 56.400 -0.019 0.000 1.288 271 E CB -1.904 27.786 29.700 -0.017 0.000 1.677 271 E HN 0.207 nan 8.360 nan 0.000 0.424 272 V N 1.744 121.623 119.914 -0.057 0.000 2.843 272 V HA -0.033 4.087 4.120 0.000 0.000 0.305 272 V C 0.876 176.894 176.094 -0.127 0.000 1.065 272 V CA 0.920 63.161 62.300 -0.097 0.000 1.116 272 V CB 1.164 32.909 31.823 -0.129 0.000 0.968 272 V HN 0.082 nan 8.190 nan 0.000 0.487 273 Q N 4.605 124.322 119.800 -0.138 0.000 2.333 273 Q HA 0.574 4.914 4.340 0.000 0.000 0.268 273 Q C -1.132 174.742 176.000 -0.211 0.000 1.007 273 Q CA -0.377 55.336 55.803 -0.149 0.000 0.810 273 Q CB 2.439 31.121 28.738 -0.094 0.000 1.264 273 Q HN 0.609 nan 8.270 nan 0.000 0.452 274 I N 2.027 122.409 120.570 -0.313 0.000 2.410 274 I HA 0.276 4.446 4.170 0.000 0.000 0.286 274 I C 0.373 176.350 176.117 -0.234 0.000 1.009 274 I CA -0.567 60.517 61.300 -0.358 0.000 1.111 274 I CB 1.522 39.104 38.000 -0.697 0.000 1.262 274 I HN 0.462 nan 8.210 nan 0.000 0.443 275 E N 3.392 123.509 120.200 -0.138 0.000 2.421 275 E HA 0.438 4.788 4.350 0.000 0.000 0.253 275 E C 0.237 176.808 176.600 -0.049 0.000 1.277 275 E CA -0.520 55.839 56.400 -0.069 0.000 0.968 275 E CB 0.804 30.475 29.700 -0.048 0.000 1.040 275 E HN 0.707 nan 8.360 nan 0.000 0.512 276 A N 1.367 124.183 122.820 -0.006 0.000 2.386 276 A HA 0.093 4.414 4.320 0.000 0.000 0.246 276 A C 0.446 178.045 177.584 0.025 0.000 1.089 276 A CA 0.227 52.272 52.037 0.013 0.000 0.790 276 A CB -0.062 18.956 19.000 0.030 0.000 1.042 276 A HN 0.827 nan 8.150 nan 0.000 0.497 277 N N -1.712 117.017 118.700 0.048 0.000 2.740 277 N HA -0.140 4.601 4.740 0.000 0.000 0.248 277 N C -0.766 174.822 175.510 0.130 0.000 1.062 277 N CA 0.994 54.139 53.050 0.158 0.000 0.704 277 N CB -1.239 37.342 38.487 0.156 0.000 0.968 277 N HN 0.521 nan 8.380 nan 0.000 0.547 278 V N 1.225 121.174 119.914 0.059 0.000 2.547 278 V HA 0.541 4.662 4.120 0.000 0.000 0.299 278 V C 0.721 176.847 176.094 0.052 0.000 1.040 278 V CA -0.615 61.699 62.300 0.024 0.000 0.913 278 V CB 1.741 33.525 31.823 -0.065 0.000 0.992 278 V HN 0.157 nan 8.190 nan 0.000 0.449 279 I N 5.665 126.224 120.570 -0.019 0.000 2.389 279 I HA 0.483 4.653 4.170 0.000 0.000 0.288 279 I C -0.907 175.095 176.117 -0.192 0.000 0.999 279 I CA -0.391 60.824 61.300 -0.143 0.000 1.129 279 I CB 1.567 39.241 38.000 -0.543 0.000 1.288 279 I HN 0.294 nan 8.210 nan 0.000 0.444 280 L N 6.944 128.101 121.223 -0.111 0.000 2.376 280 L HA 0.549 4.889 4.340 0.000 0.000 0.275 280 L C -0.625 176.219 176.870 -0.043 0.000 0.987 280 L CA -0.652 54.144 54.840 -0.072 0.000 0.828 280 L CB 1.844 43.869 42.059 -0.057 0.000 1.249 280 L HN 0.533 nan 8.230 nan 0.000 0.409 281 K N 1.330 121.713 120.400 -0.029 0.000 2.385 281 K HA 0.797 5.117 4.320 0.000 0.000 0.248 281 K C 0.372 176.994 176.600 0.037 0.000 0.955 281 K CA -0.219 56.072 56.287 0.008 0.000 0.816 281 K CB 2.372 34.878 32.500 0.011 0.000 1.250 281 K HN 0.683 nan 8.250 nan 0.000 0.434 282 G N 1.165 109.992 108.800 0.045 0.000 2.566 282 G HA2 -0.277 3.683 3.960 0.000 0.000 0.280 282 G HA3 -0.277 3.683 3.960 0.000 0.000 0.280 282 G C -0.636 174.289 174.900 0.041 0.000 1.225 282 G CA -0.283 44.844 45.100 0.045 0.000 0.966 282 G HN 0.498 nan 8.290 nan 0.000 0.560 283 Q N 1.710 121.532 119.800 0.037 0.000 3.181 283 Q HA 0.377 4.718 4.340 0.000 0.000 0.293 283 Q C 0.227 176.244 176.000 0.028 0.000 1.406 283 Q CA 0.424 56.246 55.803 0.033 0.000 1.026 283 Q CB -0.258 28.497 28.738 0.029 0.000 1.630 283 Q HN 0.486 nan 8.270 nan 0.000 0.553 284 T N 1.223 115.793 114.554 0.027 0.000 2.859 284 T HA 0.516 4.866 4.350 0.000 0.000 0.281 284 T C -0.160 174.546 174.700 0.011 0.000 1.005 284 T CA -0.565 61.545 62.100 0.017 0.000 1.025 284 T CB 1.716 70.591 68.868 0.011 0.000 0.977 284 T HN 0.260 nan 8.240 nan 0.000 0.458 285 K N 2.816 123.217 120.400 0.002 0.000 2.427 285 K HA 0.590 4.910 4.320 0.000 0.000 0.252 285 K C -1.511 175.077 176.600 -0.019 0.000 0.931 285 K CA -0.776 55.510 56.287 -0.002 0.000 0.793 285 K CB 1.029 33.533 32.500 0.006 0.000 1.211 285 K HN 0.341 nan 8.250 nan 0.000 0.426 286 I N 3.279 123.829 120.570 -0.034 0.000 2.436 286 I HA 0.324 4.494 4.170 0.000 0.000 0.289 286 I C 0.771 176.865 176.117 -0.039 0.000 1.010 286 I CA -0.551 60.720 61.300 -0.048 0.000 1.098 286 I CB 1.011 38.959 38.000 -0.087 0.000 1.266 286 I HN 0.845 nan 8.210 nan 0.000 0.434 287 G N 3.901 112.682 108.800 -0.032 0.000 2.599 287 G HA2 0.489 4.449 3.960 0.000 0.000 0.264 287 G HA3 0.489 4.449 3.960 0.000 0.000 0.264 287 G C 0.112 174.994 174.900 -0.030 0.000 1.200 287 G CA -0.405 44.680 45.100 -0.024 0.000 0.896 287 G HN 0.805 nan 8.290 nan 0.000 0.536 288 A N -0.189 122.619 122.820 -0.021 0.000 2.565 288 A HA 0.373 4.694 4.320 0.000 0.000 0.237 288 A C 1.002 178.570 177.584 -0.028 0.000 1.053 288 A CA 1.082 53.106 52.037 -0.022 0.000 0.755 288 A CB -0.328 18.664 19.000 -0.013 0.000 0.980 288 A HN 1.091 nan 8.150 nan 0.000 0.506 289 E N -0.569 119.611 120.200 -0.032 0.000 3.673 289 E HA -0.182 4.168 4.350 0.000 0.000 0.309 289 E C 0.064 176.637 176.600 -0.044 0.000 0.819 289 E CA 1.195 57.574 56.400 -0.035 0.000 1.111 289 E CB -2.180 27.505 29.700 -0.026 0.000 1.561 289 E HN 0.748 nan 8.360 nan 0.000 0.450 290 T N 1.097 115.620 114.554 -0.051 0.000 2.901 290 T HA 0.300 4.650 4.350 0.000 0.000 0.301 290 T C 0.197 174.852 174.700 -0.074 0.000 1.012 290 T CA -0.117 61.949 62.100 -0.057 0.000 1.135 290 T CB 1.385 70.219 68.868 -0.056 0.000 0.936 290 T HN -0.021 nan 8.240 nan 0.000 0.539 291 V N 5.376 125.248 119.914 -0.069 0.000 2.435 291 V HA 0.449 4.569 4.120 0.000 0.000 0.290 291 V C -0.141 175.902 176.094 -0.085 0.000 1.030 291 V CA -0.690 61.562 62.300 -0.080 0.000 0.881 291 V CB 1.318 33.103 31.823 -0.064 0.000 0.983 291 V HN 0.662 nan 8.190 nan 0.000 0.445 292 L N 5.223 126.383 121.223 -0.106 0.000 2.342 292 L HA 0.528 4.868 4.340 0.000 0.000 0.276 292 L C 0.428 177.242 176.870 -0.094 0.000 0.997 292 L CA -0.360 54.420 54.840 -0.100 0.000 0.838 292 L CB 2.010 43.993 42.059 -0.127 0.000 1.224 292 L HN 0.779 nan 8.230 nan 0.000 0.416 293 T N -1.114 113.394 114.554 -0.076 0.000 2.902 293 T HA 0.205 4.555 4.350 0.000 0.000 0.280 293 T C 0.391 175.061 174.700 -0.050 0.000 0.992 293 T CA -0.769 61.291 62.100 -0.067 0.000 1.015 293 T CB 1.339 70.164 68.868 -0.073 0.000 1.044 293 T HN 0.478 nan 8.240 nan 0.000 0.520 294 N N 0.460 119.140 118.700 -0.034 0.000 2.217 294 N HA 0.067 4.807 4.740 0.000 0.000 0.268 294 N C 1.477 176.993 175.510 0.009 0.000 1.290 294 N CA 1.995 55.043 53.050 -0.003 0.000 0.831 294 N CB -0.102 38.391 38.487 0.010 0.000 1.057 294 N HN 1.231 nan 8.380 nan 0.000 0.481 295 G N 1.935 110.764 108.800 0.048 0.000 2.213 295 G HA2 -0.247 3.713 3.960 0.000 0.000 0.236 295 G HA3 -0.247 3.713 3.960 0.000 0.000 0.236 295 G C 0.333 175.288 174.900 0.092 0.000 0.991 295 G CA 0.352 45.499 45.100 0.079 0.000 0.629 295 G HN 0.703 nan 8.290 nan 0.000 0.517 296 T N 0.721 115.304 114.554 0.049 0.000 2.940 296 T HA 0.394 4.744 4.350 0.000 0.000 0.309 296 T C -0.703 174.076 174.700 0.131 0.000 1.056 296 T CA 0.854 62.990 62.100 0.060 0.000 1.137 296 T CB 0.989 69.858 68.868 0.001 0.000 0.976 296 T HN 0.477 nan 8.240 nan 0.000 0.547 297 Y N 3.158 123.464 120.300 0.011 0.000 2.322 297 Y HA 0.499 5.049 4.550 0.000 0.000 0.324 297 Y C -1.217 174.699 175.900 0.026 0.000 1.027 297 Y CA -1.032 57.084 58.100 0.026 0.000 1.179 297 Y CB 1.017 39.491 38.460 0.023 0.000 1.136 297 Y HN 0.384 nan 8.280 nan 0.000 0.449 298 V N 6.581 126.602 119.914 0.178 0.000 2.487 298 V HA 0.646 4.767 4.120 0.000 0.000 0.298 298 V C -0.949 175.222 176.094 0.129 0.000 1.028 298 V CA -0.918 61.468 62.300 0.143 0.000 0.860 298 V CB 1.749 33.601 31.823 0.048 0.000 0.991 298 V HN 0.487 nan 8.190 nan 0.000 0.427 299 V N 3.131 123.139 119.914 0.157 0.000 2.531 299 V HA 0.468 4.588 4.120 0.000 0.000 0.301 299 V C -0.149 175.993 176.094 0.081 0.000 1.034 299 V CA -0.708 61.670 62.300 0.130 0.000 0.865 299 V CB 1.618 33.554 31.823 0.187 0.000 0.995 299 V HN 0.957 nan 8.190 nan 0.000 0.424 300 D N 2.607 123.041 120.400 0.058 0.000 2.692 300 D HA -0.153 4.488 4.640 0.000 0.000 0.233 300 D C 0.305 176.623 176.300 0.031 0.000 1.172 300 D CA 1.240 55.264 54.000 0.041 0.000 0.636 300 D CB -0.520 40.303 40.800 0.039 0.000 1.028 300 D HN 0.605 nan 8.370 nan 0.000 0.419 301 S N -0.977 114.740 115.700 0.028 0.000 2.632 301 S HA 0.682 5.152 4.470 0.000 0.000 0.289 301 S C 0.037 174.642 174.600 0.010 0.000 1.115 301 S CA -0.728 57.483 58.200 0.018 0.000 0.889 301 S CB 2.610 65.822 63.200 0.021 0.000 1.116 301 S HN 0.037 nan 8.310 nan 0.000 0.486 302 T N 1.972 116.528 114.554 0.004 0.000 2.779 302 T HA 0.594 4.944 4.350 0.000 0.000 0.280 302 T C -0.589 174.107 174.700 -0.007 0.000 0.987 302 T CA -0.291 61.808 62.100 -0.001 0.000 0.966 302 T CB 0.230 69.098 68.868 0.000 0.000 0.933 302 T HN 0.389 nan 8.240 nan 0.000 0.442 303 I N 2.324 122.887 120.570 -0.012 0.000 2.433 303 I HA 0.504 4.674 4.170 0.000 0.000 0.292 303 I C 1.148 177.254 176.117 -0.018 0.000 1.001 303 I CA -0.898 60.392 61.300 -0.017 0.000 1.119 303 I CB 1.873 39.858 38.000 -0.025 0.000 1.289 303 I HN 0.704 nan 8.210 nan 0.000 0.438 304 G N 3.670 112.460 108.800 -0.016 0.000 2.489 304 G HA2 0.550 4.510 3.960 0.000 0.000 0.271 304 G HA3 0.550 4.510 3.960 0.000 0.000 0.271 304 G C -0.274 174.614 174.900 -0.019 0.000 1.427 304 G CA -0.317 44.774 45.100 -0.015 0.000 1.057 304 G HN 0.733 nan 8.290 nan 0.000 0.532 305 A N -2.266 120.544 122.820 -0.016 0.000 2.304 305 A HA 0.609 4.929 4.320 0.000 0.000 0.301 305 A C 1.209 178.782 177.584 -0.018 0.000 1.132 305 A CA 0.650 52.676 52.037 -0.018 0.000 0.819 305 A CB 0.363 19.355 19.000 -0.014 0.000 1.094 305 A HN 2.477 nan 8.150 nan 0.000 0.492 306 G N -0.170 108.617 108.800 -0.023 0.000 2.198 306 G HA2 0.167 4.127 3.960 0.000 0.000 0.260 306 G HA3 0.167 4.127 3.960 0.000 0.000 0.260 306 G C 0.480 175.367 174.900 -0.022 0.000 1.025 306 G CA 0.691 45.778 45.100 -0.022 0.000 0.769 306 G HN 2.007 nan 8.290 nan 0.000 0.507 307 A N -1.178 121.627 122.820 -0.026 0.000 2.264 307 A HA 0.874 5.194 4.320 0.000 0.000 0.304 307 A C 0.023 177.588 177.584 -0.031 0.000 1.100 307 A CA -0.147 51.875 52.037 -0.024 0.000 0.839 307 A CB 1.840 20.826 19.000 -0.025 0.000 1.121 307 A HN 1.185 nan 8.150 nan 0.000 0.496 308 V N 2.548 122.445 119.914 -0.027 0.000 2.482 308 V HA 0.305 4.425 4.120 0.000 0.000 0.295 308 V C -1.006 175.065 176.094 -0.038 0.000 1.026 308 V CA -0.350 61.928 62.300 -0.036 0.000 0.856 308 V CB 1.313 33.118 31.823 -0.031 0.000 1.001 308 V HN 0.651 nan 8.190 nan 0.000 0.424 309 I N 3.895 124.435 120.570 -0.050 0.000 2.359 309 I HA 0.369 4.539 4.170 0.000 0.000 0.284 309 I C 0.390 176.466 176.117 -0.069 0.000 1.018 309 I CA -0.052 61.216 61.300 -0.053 0.000 1.173 309 I CB 1.372 39.345 38.000 -0.044 0.000 1.326 309 I HN 0.487 nan 8.210 nan 0.000 0.462 310 T N 5.606 120.107 114.554 -0.089 0.000 2.753 310 T HA 0.159 4.510 4.350 0.000 0.000 0.297 310 T C 0.724 175.320 174.700 -0.172 0.000 0.981 310 T CA -0.406 61.619 62.100 -0.124 0.000 0.956 310 T CB 0.187 68.974 68.868 -0.136 0.000 0.936 310 T HN 0.548 nan 8.240 nan 0.000 0.463 311 N N 2.899 121.506 118.700 -0.154 0.000 2.696 311 N HA -0.200 4.541 4.740 0.000 0.000 0.271 311 N C -0.901 174.527 175.510 -0.136 0.000 0.997 311 N CA 0.620 53.573 53.050 -0.163 0.000 0.801 311 N CB -0.746 37.545 38.487 -0.328 0.000 0.913 311 N HN 0.588 nan 8.380 nan 0.000 0.557 312 S N 0.686 116.357 115.700 -0.049 0.000 2.595 312 S HA 0.587 5.057 4.470 0.000 0.000 0.281 312 S C -0.226 174.406 174.600 0.053 0.000 1.117 312 S CA -0.784 57.411 58.200 -0.008 0.000 0.873 312 S CB 2.118 65.299 63.200 -0.032 0.000 1.108 312 S HN 0.407 nan 8.310 nan 0.000 0.477 313 M N 2.955 122.598 119.600 0.072 0.000 2.227 313 M HA 0.616 5.097 4.480 0.000 0.000 0.335 313 M C -1.951 174.456 176.300 0.178 0.000 1.053 313 M CA -0.419 54.946 55.300 0.108 0.000 0.973 313 M CB 0.373 32.938 32.600 -0.057 0.000 1.623 313 M HN 0.587 nan 8.290 nan 0.000 0.434 314 I N 4.365 125.028 120.570 0.155 0.000 2.478 314 I HA 0.379 4.549 4.170 0.000 0.000 0.287 314 I C -1.114 175.067 176.117 0.108 0.000 1.042 314 I CA -0.604 60.760 61.300 0.107 0.000 1.067 314 I CB 2.202 40.238 38.000 0.060 0.000 1.233 314 I HN 0.697 nan 8.210 nan 0.000 0.431 315 E N 5.263 125.506 120.200 0.071 0.000 2.234 315 E HA 0.339 4.689 4.350 0.000 0.000 0.266 315 E C -0.943 175.670 176.600 0.022 0.000 0.877 315 E CA -0.809 55.628 56.400 0.062 0.000 0.758 315 E CB 1.621 31.360 29.700 0.065 0.000 1.170 315 E HN 0.459 nan 8.360 nan 0.000 0.415 316 E N 0.840 121.056 120.200 0.027 0.000 2.165 316 E HA -0.217 4.133 4.350 0.000 0.000 0.203 316 E C -0.795 175.803 176.600 -0.003 0.000 1.335 316 E CA 0.472 56.879 56.400 0.012 0.000 0.708 316 E CB -1.104 28.600 29.700 0.006 0.000 1.105 316 E HN 0.297 nan 8.360 nan 0.000 0.346 317 S N -0.311 115.388 115.700 -0.001 0.000 2.661 317 S HA 0.595 5.066 4.470 0.000 0.000 0.285 317 S C -0.465 174.130 174.600 -0.009 0.000 1.138 317 S CA -0.866 57.326 58.200 -0.013 0.000 0.855 317 S CB 2.295 65.481 63.200 -0.023 0.000 1.136 317 S HN 0.119 nan 8.310 nan 0.000 0.484 318 S N 1.094 116.786 115.700 -0.014 0.000 2.454 318 S HA 0.682 5.153 4.470 0.000 0.000 0.306 318 S C -1.023 173.567 174.600 -0.016 0.000 1.100 318 S CA -0.632 57.561 58.200 -0.011 0.000 1.087 318 S CB 1.382 64.576 63.200 -0.010 0.000 1.019 318 S HN 0.447 nan 8.310 nan 0.000 0.480 319 V N 2.564 122.470 119.914 -0.014 0.000 2.483 319 V HA 0.668 4.788 4.120 0.000 0.000 0.297 319 V C 0.443 176.529 176.094 -0.013 0.000 1.027 319 V CA -0.754 61.536 62.300 -0.016 0.000 0.855 319 V CB 1.256 33.068 31.823 -0.018 0.000 0.995 319 V HN 1.037 nan 8.190 nan 0.000 0.424 320 A N 3.648 126.461 122.820 -0.011 0.000 2.267 320 A HA 0.482 4.802 4.320 0.000 0.000 0.271 320 A C 0.078 177.657 177.584 -0.008 0.000 1.131 320 A CA -0.413 51.620 52.037 -0.007 0.000 0.818 320 A CB 0.100 19.098 19.000 -0.004 0.000 1.118 320 A HN 0.770 nan 8.150 nan 0.000 0.501 321 D N -0.526 119.870 120.400 -0.006 0.000 2.443 321 D HA 0.389 5.029 4.640 0.000 0.000 0.239 321 D C 1.251 177.548 176.300 -0.005 0.000 1.136 321 D CA 1.759 55.755 54.000 -0.007 0.000 0.879 321 D CB 0.506 41.303 40.800 -0.006 0.000 1.195 321 D HN 1.143 nan 8.370 nan 0.000 0.443 322 G N 0.667 109.462 108.800 -0.007 0.000 2.168 322 G HA2 -0.263 3.697 3.960 0.000 0.000 0.263 322 G HA3 -0.263 3.697 3.960 0.000 0.000 0.263 322 G C 0.388 175.289 174.900 0.002 0.000 0.977 322 G CA 0.308 45.405 45.100 -0.004 0.000 0.659 322 G HN 0.486 nan 8.290 nan 0.000 0.533 323 V N 1.680 121.594 119.914 0.000 0.000 2.686 323 V HA 0.579 4.699 4.120 0.000 0.000 0.295 323 V C 1.016 177.117 176.094 0.011 0.000 1.055 323 V CA 0.637 62.942 62.300 0.007 0.000 1.050 323 V CB 1.436 33.256 31.823 -0.006 0.000 0.984 323 V HN 0.763 nan 8.190 nan 0.000 0.482 324 T N 1.909 116.490 114.554 0.044 0.000 2.807 324 T HA 0.774 5.125 4.350 0.000 0.000 0.279 324 T C -0.896 173.817 174.700 0.021 0.000 0.993 324 T CA -0.698 61.440 62.100 0.064 0.000 0.970 324 T CB 1.555 70.509 68.868 0.145 0.000 0.950 324 T HN 0.332 nan 8.240 nan 0.000 0.441 325 V N 2.346 122.239 119.914 -0.034 0.000 2.623 325 V HA 0.889 5.009 4.120 0.000 0.000 0.304 325 V C 0.659 176.688 176.094 -0.109 0.000 1.054 325 V CA 0.323 62.562 62.300 -0.101 0.000 0.882 325 V CB 0.972 32.748 31.823 -0.077 0.000 1.002 325 V HN 1.626 nan 8.190 nan 0.000 0.424 326 G N 5.954 114.658 108.800 -0.160 0.000 2.498 326 G HA2 0.018 3.979 3.960 0.000 0.000 0.651 326 G HA3 0.018 3.979 3.960 0.000 0.000 0.651 326 G C -3.256 171.529 174.900 -0.192 0.000 1.284 326 G CA -0.470 44.517 45.100 -0.187 0.000 0.950 326 G HN 0.685 nan 8.290 nan 0.000 0.511 327 P HA 0.422 nan 4.420 nan 0.000 0.276 327 P C -0.552 176.478 177.300 -0.451 0.000 1.244 327 P CA 0.327 63.134 63.100 -0.488 0.000 0.801 327 P CB 0.182 31.462 31.700 -0.701 0.000 1.006 328 Y N -2.555 117.669 120.300 -0.127 0.000 3.125 328 Y HA -0.123 4.427 4.550 0.000 0.000 0.200 328 Y C 0.508 176.347 175.900 -0.102 0.000 1.373 328 Y CA 0.622 58.670 58.100 -0.087 0.000 1.180 328 Y CB -2.676 35.759 38.460 -0.042 0.000 1.381 328 Y HN 0.584 nan 8.280 nan 0.000 0.501 329 A N 0.005 122.831 122.820 0.009 0.000 2.330 329 A HA 0.800 5.120 4.320 0.000 0.000 0.329 329 A C -0.758 176.892 177.584 0.111 0.000 1.135 329 A CA -0.597 51.452 52.037 0.021 0.000 0.817 329 A CB 1.402 20.361 19.000 -0.068 0.000 1.269 329 A HN 0.607 nan 8.150 nan 0.000 0.469 330 H N 1.899 120.968 119.070 -0.001 0.000 2.906 330 H HA 0.428 4.984 4.556 0.000 0.000 0.324 330 H C -1.461 173.859 175.328 -0.014 0.000 0.973 330 H CA -0.853 55.196 56.048 0.001 0.000 1.321 330 H CB 0.629 30.403 29.762 0.021 0.000 1.535 330 H HN 0.427 nan 8.280 nan 0.000 0.518 331 I N 5.869 126.458 120.570 0.031 0.000 2.306 331 I HA 0.267 4.437 4.170 0.000 0.000 0.288 331 I C 0.593 176.614 176.117 -0.160 0.000 1.036 331 I CA -0.231 61.019 61.300 -0.084 0.000 1.221 331 I CB 0.715 38.693 38.000 -0.037 0.000 1.385 331 I HN 0.568 nan 8.210 nan 0.000 0.472 332 R N 6.017 126.353 120.500 -0.274 0.000 2.553 332 R HA 0.451 4.792 4.340 0.000 0.000 0.263 332 R C -2.309 173.913 176.300 -0.130 0.000 1.066 332 R CA -1.681 54.255 56.100 -0.273 0.000 1.135 332 R CB 0.211 30.299 30.300 -0.354 0.000 1.148 332 R HN 0.254 nan 8.270 nan 0.000 0.558 333 P HA -0.176 nan 4.420 nan 0.000 0.264 333 P C -0.753 176.514 177.300 -0.055 0.000 1.173 333 P CA 0.725 63.793 63.100 -0.053 0.000 0.761 333 P CB 0.257 31.934 31.700 -0.038 0.000 0.794 334 N N -1.124 117.552 118.700 -0.041 0.000 2.780 334 N HA -0.135 4.605 4.740 0.000 0.000 0.248 334 N C -0.794 174.687 175.510 -0.049 0.000 1.102 334 N CA 1.001 54.028 53.050 -0.039 0.000 0.697 334 N CB -1.719 36.745 38.487 -0.037 0.000 1.028 334 N HN 0.295 nan 8.380 nan 0.000 0.554 335 S N -0.049 115.618 115.700 -0.054 0.000 2.549 335 S HA 0.695 5.165 4.470 0.000 0.000 0.297 335 S C 0.306 174.878 174.600 -0.046 0.000 1.115 335 S CA -0.641 57.522 58.200 -0.063 0.000 1.059 335 S CB 2.192 65.341 63.200 -0.084 0.000 1.046 335 S HN 0.346 nan 8.310 nan 0.000 0.506 336 S N 2.127 117.801 115.700 -0.043 0.000 2.594 336 S HA 0.647 5.117 4.470 0.000 0.000 0.296 336 S C -0.972 173.609 174.600 -0.032 0.000 1.124 336 S CA -0.896 57.286 58.200 -0.030 0.000 1.011 336 S CB 0.297 63.485 63.200 -0.020 0.000 1.016 336 S HN 0.539 nan 8.310 nan 0.000 0.485 337 L N 3.343 124.548 121.223 -0.029 0.000 2.287 337 L HA 0.641 4.981 4.340 0.000 0.000 0.287 337 L C 1.087 177.950 176.870 -0.013 0.000 1.022 337 L CA -0.833 53.990 54.840 -0.027 0.000 0.814 337 L CB 1.278 43.315 42.059 -0.036 0.000 1.217 337 L HN 0.969 nan 8.230 nan 0.000 0.420 338 G N 1.865 110.663 108.800 -0.004 0.000 2.651 338 G HA2 0.432 4.392 3.960 0.000 0.000 0.260 338 G HA3 0.432 4.392 3.960 0.000 0.000 0.260 338 G C 0.134 175.036 174.900 0.005 0.000 1.216 338 G CA -0.312 44.789 45.100 0.003 0.000 0.913 338 G HN 0.781 nan 8.290 nan 0.000 0.535 339 A N -0.570 122.254 122.820 0.006 0.000 2.546 339 A HA 0.377 4.697 4.320 0.000 0.000 0.243 339 A C 1.035 178.626 177.584 0.012 0.000 1.063 339 A CA 0.966 53.007 52.037 0.007 0.000 0.757 339 A CB -0.221 18.782 19.000 0.005 0.000 0.991 339 A HN 1.008 nan 8.150 nan 0.000 0.503 340 Q N -0.540 119.267 119.800 0.013 0.000 2.416 340 Q HA -0.162 4.178 4.340 0.000 0.000 0.235 340 Q C -0.057 175.966 176.000 0.037 0.000 0.773 340 Q CA 0.787 56.602 55.803 0.020 0.000 1.286 340 Q CB -2.011 26.737 28.738 0.017 0.000 1.556 340 Q HN 0.625 nan 8.270 nan 0.000 0.650 341 V N 0.914 120.848 119.914 0.033 0.000 2.843 341 V HA 0.093 4.214 4.120 0.000 0.000 0.305 341 V C 0.197 176.335 176.094 0.073 0.000 1.065 341 V CA 0.534 62.861 62.300 0.044 0.000 1.116 341 V CB 0.943 32.774 31.823 0.014 0.000 0.968 341 V HN 0.243 nan 8.190 nan 0.000 0.487 342 H N 4.676 123.733 119.070 -0.022 0.000 2.589 342 H HA 0.559 5.115 4.556 0.000 0.000 0.335 342 H C -1.056 174.235 175.328 -0.061 0.000 1.019 342 H CA -0.907 55.115 56.048 -0.045 0.000 1.213 342 H CB 0.981 30.715 29.762 -0.047 0.000 1.472 342 H HN 0.382 nan 8.280 nan 0.000 0.508 343 I N 5.476 125.668 120.570 -0.629 0.000 2.382 343 I HA 0.348 4.518 4.170 0.000 0.000 0.286 343 I C 1.105 176.757 176.117 -0.775 0.000 1.002 343 I CA -0.184 60.779 61.300 -0.563 0.000 1.135 343 I CB 0.971 38.802 38.000 -0.283 0.000 1.288 343 I HN 0.830 nan 8.210 nan 0.000 0.448 344 G N 6.337 114.693 108.800 -0.740 0.000 2.630 344 G HA2 0.225 4.185 3.960 0.000 0.000 0.223 344 G HA3 0.225 4.185 3.960 0.000 0.000 0.223 344 G C 0.023 174.736 174.900 -0.310 0.000 1.434 344 G CA -0.772 44.053 45.100 -0.458 0.000 1.057 344 G HN 0.734 nan 8.290 nan 0.000 0.570 345 N N -1.194 117.311 118.700 -0.326 0.000 2.518 345 N HA 0.166 4.906 4.740 0.000 0.000 0.266 345 N C -0.868 174.310 175.510 -0.553 0.000 1.196 345 N CA -0.249 52.419 53.050 -0.637 0.000 0.947 345 N CB 0.609 38.488 38.487 -1.014 0.000 1.098 345 N HN 0.361 nan 8.380 nan 0.000 0.450 346 F N -1.859 118.166 119.950 0.124 0.000 3.074 346 F HA -0.179 4.348 4.527 0.000 0.000 0.287 346 F C -0.877 174.965 175.800 0.070 0.000 0.932 346 F CA -0.257 57.800 58.000 0.096 0.000 0.995 346 F CB -2.280 36.769 39.000 0.083 0.000 0.966 346 F HN 0.242 nan 8.300 nan 0.000 0.721 347 V N -0.017 119.952 119.914 0.092 0.000 2.555 347 V HA 0.565 4.685 4.120 0.000 0.000 0.302 347 V C 0.079 176.208 176.094 0.058 0.000 1.038 347 V CA -1.086 61.241 62.300 0.046 0.000 0.887 347 V CB 2.356 34.136 31.823 -0.073 0.000 0.991 347 V HN 0.302 nan 8.190 nan 0.000 0.434 348 E N 3.259 123.507 120.200 0.079 0.000 2.199 348 E HA 0.684 5.034 4.350 0.000 0.000 0.265 348 E C -1.937 174.638 176.600 -0.043 0.000 0.882 348 E CA -0.456 55.998 56.400 0.089 0.000 0.759 348 E CB 2.196 32.037 29.700 0.235 0.000 1.148 348 E HN 0.457 nan 8.360 nan 0.000 0.412 349 V N 4.012 123.851 119.914 -0.126 0.000 2.540 349 V HA 0.473 4.593 4.120 0.000 0.000 0.302 349 V C -0.678 175.300 176.094 -0.193 0.000 1.035 349 V CA -0.744 61.425 62.300 -0.218 0.000 0.873 349 V CB 1.757 33.462 31.823 -0.197 0.000 0.992 349 V HN 0.619 nan 8.190 nan 0.000 0.428 350 K N 3.142 123.410 120.400 -0.219 0.000 2.535 350 K HA 0.655 4.975 4.320 0.000 0.000 0.250 350 K C 0.253 176.772 176.600 -0.134 0.000 0.948 350 K CA 0.225 56.424 56.287 -0.147 0.000 0.796 350 K CB 1.501 33.967 32.500 -0.057 0.000 1.216 350 K HN 1.150 nan 8.250 nan 0.000 0.432 351 G N 2.218 110.960 108.800 -0.098 0.000 2.390 351 G HA2 -0.225 3.735 3.960 0.000 0.000 0.299 351 G HA3 -0.225 3.735 3.960 0.000 0.000 0.299 351 G C -0.574 174.278 174.900 -0.080 0.000 1.002 351 G CA 0.873 45.928 45.100 -0.075 0.000 0.979 351 G HN 0.591 nan 8.290 nan 0.000 0.513 352 S N -1.257 114.387 115.700 -0.094 0.000 2.570 352 S HA 0.753 5.224 4.470 0.000 0.000 0.286 352 S C -0.124 174.438 174.600 -0.063 0.000 1.099 352 S CA 0.017 58.165 58.200 -0.087 0.000 0.913 352 S CB 2.115 65.233 63.200 -0.137 0.000 1.085 352 S HN 0.867 nan 8.310 nan 0.000 0.480 353 S N 2.438 118.115 115.700 -0.038 0.000 2.437 353 S HA 0.628 5.099 4.470 0.000 0.000 0.305 353 S C -0.891 173.703 174.600 -0.009 0.000 1.109 353 S CA -0.714 57.472 58.200 -0.023 0.000 1.099 353 S CB -0.043 63.151 63.200 -0.010 0.000 1.004 353 S HN 0.503 nan 8.310 nan 0.000 0.475 354 I N 4.725 125.290 120.570 -0.009 0.000 2.382 354 I HA 0.370 4.540 4.170 0.000 0.000 0.286 354 I C 1.189 177.320 176.117 0.023 0.000 1.002 354 I CA -0.519 60.790 61.300 0.015 0.000 1.135 354 I CB 0.507 38.502 38.000 -0.009 0.000 1.288 354 I HN 0.767 nan 8.210 nan 0.000 0.448 355 G N 4.897 113.720 108.800 0.038 0.000 2.636 355 G HA2 0.166 4.126 3.960 0.000 0.000 0.246 355 G HA3 0.166 4.126 3.960 0.000 0.000 0.246 355 G C 0.023 174.942 174.900 0.032 0.000 1.216 355 G CA -0.423 44.695 45.100 0.030 0.000 0.854 355 G HN 0.653 nan 8.290 nan 0.000 0.572 356 E N -0.073 120.141 120.200 0.024 0.000 2.481 356 E HA -0.061 4.289 4.350 0.000 0.000 0.263 356 E C 0.514 177.133 176.600 0.031 0.000 0.992 356 E CA 0.850 57.264 56.400 0.023 0.000 0.938 356 E CB 0.186 29.896 29.700 0.017 0.000 0.933 356 E HN 0.598 nan 8.360 nan 0.000 0.453 357 N N -0.073 118.647 118.700 0.034 0.000 2.778 357 N HA -0.185 4.555 4.740 0.000 0.000 0.249 357 N C -0.712 174.833 175.510 0.059 0.000 1.069 357 N CA 1.149 54.224 53.050 0.042 0.000 0.831 357 N CB -1.051 37.456 38.487 0.033 0.000 1.142 357 N HN 0.308 nan 8.380 nan 0.000 0.573 358 T N 0.799 115.394 114.554 0.068 0.000 2.899 358 T HA 0.340 4.690 4.350 0.000 0.000 0.295 358 T C 0.382 175.153 174.700 0.119 0.000 1.033 358 T CA 0.088 62.247 62.100 0.098 0.000 1.084 358 T CB 0.921 69.866 68.868 0.128 0.000 0.979 358 T HN 0.051 nan 8.240 nan 0.000 0.532 359 K N 1.119 121.610 120.400 0.152 0.000 2.378 359 K HA 0.683 5.003 4.320 0.000 0.000 0.252 359 K C -1.083 175.635 176.600 0.196 0.000 0.931 359 K CA -0.830 55.552 56.287 0.158 0.000 0.794 359 K CB 2.191 34.788 32.500 0.161 0.000 1.181 359 K HN 0.548 nan 8.250 nan 0.000 0.425 360 A N 1.705 124.557 122.820 0.054 0.000 2.815 360 A HA 0.424 4.744 4.320 0.000 0.000 0.318 360 A C 0.640 178.132 177.584 -0.154 0.000 1.186 360 A CA -0.635 51.410 52.037 0.013 0.000 0.754 360 A CB 0.442 19.315 19.000 -0.211 0.000 1.151 360 A HN 0.903 nan 8.150 nan 0.000 0.452 361 G N 0.715 109.412 108.800 -0.170 0.000 2.744 361 G HA2 0.330 4.290 3.960 0.000 0.000 0.211 361 G HA3 0.330 4.290 3.960 0.000 0.000 0.211 361 G C 0.507 174.991 174.900 -0.694 0.000 1.143 361 G CA 0.647 45.411 45.100 -0.561 0.000 0.788 361 G HN 0.918 nan 8.290 nan 0.000 0.534 362 H N -2.464 116.627 119.070 0.036 0.000 3.139 362 H HA 0.171 4.727 4.556 0.000 0.000 0.325 362 H C -0.257 175.142 175.328 0.120 0.000 1.146 362 H CA -1.381 54.718 56.048 0.084 0.000 1.351 362 H CB 0.278 30.116 29.762 0.128 0.000 2.005 362 H HN -0.079 nan 8.280 nan 0.000 0.517 363 L N 0.902 122.325 121.223 0.333 0.000 3.833 363 L HA -0.209 4.131 4.340 0.000 0.000 0.447 363 L C -0.579 176.396 176.870 0.174 0.000 1.213 363 L CA 0.940 55.937 54.840 0.261 0.000 0.801 363 L CB -1.651 40.537 42.059 0.216 0.000 1.676 363 L HN 0.754 nan 8.230 nan 0.000 0.883 364 T N -1.427 113.212 114.554 0.141 0.000 2.893 364 T HA 0.574 4.924 4.350 0.000 0.000 0.291 364 T C -1.126 173.632 174.700 0.096 0.000 1.028 364 T CA -0.569 61.585 62.100 0.090 0.000 0.995 364 T CB 2.245 71.119 68.868 0.010 0.000 1.051 364 T HN 0.122 nan 8.240 nan 0.000 0.470 365 Y N 2.580 122.851 120.300 -0.049 0.000 2.350 365 Y HA 0.714 5.264 4.550 0.000 0.000 0.338 365 Y C -1.473 174.358 175.900 -0.115 0.000 0.961 365 Y CA -1.470 56.591 58.100 -0.065 0.000 1.100 365 Y CB 0.743 39.192 38.460 -0.019 0.000 1.179 365 Y HN 0.560 nan 8.280 nan 0.000 0.454 366 I N 6.461 126.572 120.570 -0.765 0.000 2.448 366 I HA 0.540 4.710 4.170 0.000 0.000 0.281 366 I C -0.060 175.535 176.117 -0.870 0.000 1.027 366 I CA -0.645 60.234 61.300 -0.703 0.000 1.111 366 I CB 1.631 39.274 38.000 -0.595 0.000 1.236 366 I HN 0.864 nan 8.210 nan 0.000 0.452 367 G N 3.754 112.029 108.800 -0.876 0.000 2.566 367 G HA2 0.320 4.280 3.960 0.000 0.000 0.311 367 G HA3 0.320 4.280 3.960 0.000 0.000 0.311 367 G C -0.091 174.691 174.900 -0.196 0.000 1.322 367 G CA -0.418 44.348 45.100 -0.557 0.000 0.969 367 G HN 0.673 nan 8.290 nan 0.000 0.490 368 N N -0.895 117.734 118.700 -0.118 0.000 2.725 368 N HA -0.187 4.554 4.740 0.000 0.000 0.251 368 N C -0.469 175.023 175.510 -0.030 0.000 1.031 368 N CA 1.030 54.051 53.050 -0.047 0.000 0.720 368 N CB -1.091 37.396 38.487 -0.000 0.000 0.930 368 N HN 0.456 nan 8.380 nan 0.000 0.543 369 C N 0.305 119.573 119.300 -0.053 0.000 2.561 369 C HA 0.433 4.893 4.460 0.000 0.000 0.319 369 C C 0.726 175.713 174.990 -0.004 0.000 1.198 369 C CA -0.836 58.173 59.018 -0.015 0.000 1.665 369 C CB 2.325 30.056 27.740 -0.015 0.000 2.258 369 C HN 0.357 nan 8.230 nan 0.000 0.493 370 E N 1.732 121.945 120.200 0.021 0.000 2.114 370 E HA 0.594 4.945 4.350 0.000 0.000 0.266 370 E C -1.498 175.128 176.600 0.044 0.000 0.896 370 E CA -0.149 56.264 56.400 0.022 0.000 0.750 370 E CB 0.943 30.654 29.700 0.019 0.000 1.121 370 E HN 0.536 nan 8.360 nan 0.000 0.413 371 V N 3.928 123.875 119.914 0.055 0.000 2.495 371 V HA 0.482 4.602 4.120 0.000 0.000 0.298 371 V C 0.952 177.083 176.094 0.061 0.000 1.031 371 V CA -0.560 61.794 62.300 0.090 0.000 0.871 371 V CB 1.542 33.474 31.823 0.182 0.000 0.988 371 V HN 0.808 nan 8.190 nan 0.000 0.432 372 G N 2.992 111.817 108.800 0.043 0.000 2.525 372 G HA2 0.398 4.359 3.960 0.000 0.000 0.276 372 G HA3 0.398 4.359 3.960 0.000 0.000 0.276 372 G C 0.295 175.215 174.900 0.033 0.000 1.388 372 G CA 0.189 45.305 45.100 0.028 0.000 1.050 372 G HN 0.927 nan 8.290 nan 0.000 0.520 373 S N -1.169 114.545 115.700 0.023 0.000 2.616 373 S HA 0.295 4.765 4.470 0.000 0.000 0.277 373 S C 0.439 175.053 174.600 0.024 0.000 1.234 373 S CA -0.142 58.074 58.200 0.026 0.000 1.028 373 S CB 1.247 64.460 63.200 0.021 0.000 0.988 373 S HN 0.673 nan 8.310 nan 0.000 0.522 374 N N -0.981 117.738 118.700 0.031 0.000 2.714 374 N HA -0.127 4.613 4.740 0.000 0.000 0.250 374 N C -0.509 175.015 175.510 0.024 0.000 1.117 374 N CA 0.777 53.847 53.050 0.033 0.000 0.719 374 N CB -2.006 36.499 38.487 0.030 0.000 1.081 374 N HN 0.515 nan 8.380 nan 0.000 0.557 375 V N 0.844 120.760 119.914 0.005 0.000 2.732 375 V HA 0.262 4.382 4.120 0.000 0.000 0.297 375 V C 0.691 176.728 176.094 -0.095 0.000 1.060 375 V CA -0.457 61.792 62.300 -0.086 0.000 1.038 375 V CB 1.598 33.327 31.823 -0.156 0.000 1.003 375 V HN 0.167 nan 8.190 nan 0.000 0.481 376 N N 2.509 121.070 118.700 -0.233 0.000 2.399 376 N HA 0.453 5.193 4.740 0.000 0.000 0.280 376 N C -1.419 173.808 175.510 -0.472 0.000 1.008 376 N CA -0.273 52.634 53.050 -0.237 0.000 0.894 376 N CB 1.910 40.239 38.487 -0.263 0.000 1.273 376 N HN 0.434 nan 8.380 nan 0.000 0.486 377 F N 0.696 120.544 119.950 -0.171 0.000 2.385 377 F HA 0.365 4.893 4.527 0.000 0.000 0.360 377 F C 1.502 177.232 175.800 -0.116 0.000 1.122 377 F CA -0.647 57.266 58.000 -0.146 0.000 1.090 377 F CB 1.135 40.094 39.000 -0.068 0.000 1.150 377 F HN 0.348 nan 8.300 nan 0.000 0.472 378 G N 1.812 110.580 108.800 -0.053 0.000 2.544 378 G HA2 0.396 4.356 3.960 0.000 0.000 0.242 378 G HA3 0.396 4.356 3.960 0.000 0.000 0.242 378 G C -0.192 174.776 174.900 0.113 0.000 1.247 378 G CA -0.554 44.538 45.100 -0.013 0.000 0.840 378 G HN 0.922 nan 8.290 nan 0.000 0.578 379 A N -0.069 122.792 122.820 0.067 0.000 2.565 379 A HA 0.505 4.825 4.320 0.000 0.000 0.237 379 A C 1.669 179.285 177.584 0.053 0.000 1.053 379 A CA 1.277 53.335 52.037 0.035 0.000 0.755 379 A CB -0.352 18.451 19.000 -0.329 0.000 0.980 379 A HN 2.641 nan 8.150 nan 0.000 0.506 380 G N 1.960 110.818 108.800 0.098 0.000 2.157 380 G HA2 -0.198 3.762 3.960 0.000 0.000 0.248 380 G HA3 -0.198 3.762 3.960 0.000 0.000 0.248 380 G C 0.394 175.349 174.900 0.092 0.000 0.979 380 G CA 0.432 45.580 45.100 0.080 0.000 0.650 380 G HN 1.209 nan 8.290 nan 0.000 0.529 381 T N 1.880 116.506 114.554 0.119 0.000 2.870 381 T HA 0.543 4.893 4.350 0.000 0.000 0.300 381 T C 0.310 175.096 174.700 0.142 0.000 0.989 381 T CA 0.295 62.480 62.100 0.141 0.000 1.139 381 T CB 1.236 70.241 68.868 0.229 0.000 0.920 381 T HN 0.237 nan 8.240 nan 0.000 0.537 382 I N 3.817 124.473 120.570 0.144 0.000 2.447 382 I HA 0.239 4.409 4.170 0.000 0.000 0.287 382 I C 0.702 176.927 176.117 0.180 0.000 1.023 382 I CA -0.832 60.576 61.300 0.180 0.000 1.083 382 I CB 1.532 39.623 38.000 0.152 0.000 1.245 382 I HN 0.668 nan 8.210 nan 0.000 0.434 383 T N 3.500 118.168 114.554 0.189 0.000 2.743 383 T HA 0.574 4.924 4.350 0.000 0.000 0.293 383 T C -0.095 174.745 174.700 0.233 0.000 0.945 383 T CA -0.608 61.577 62.100 0.143 0.000 1.030 383 T CB 1.128 70.009 68.868 0.022 0.000 0.912 383 T HN 0.207 nan 8.240 nan 0.000 0.483 384 V N 5.167 125.193 119.914 0.187 0.000 2.385 384 V HA 0.306 4.426 4.120 0.000 0.000 0.269 384 V C 1.102 177.324 176.094 0.213 0.000 1.043 384 V CA -0.564 61.857 62.300 0.201 0.000 0.906 384 V CB 0.191 32.093 31.823 0.132 0.000 0.995 384 V HN 1.101 nan 8.190 nan 0.000 0.467 385 N N 2.708 121.575 118.700 0.277 0.000 2.159 385 N HA 0.127 4.867 4.740 0.000 0.000 0.217 385 N C -0.219 175.519 175.510 0.379 0.000 1.223 385 N CA -0.408 52.817 53.050 0.291 0.000 0.896 385 N CB 0.641 39.265 38.487 0.227 0.000 1.064 385 N HN 0.553 nan 8.380 nan 0.000 0.518 386 Y N 1.928 122.336 120.300 0.180 0.000 2.477 386 Y HA 0.290 4.841 4.550 0.000 0.000 0.347 386 Y C -1.168 174.824 175.900 0.153 0.000 0.981 386 Y CA -1.514 56.674 58.100 0.147 0.000 1.033 386 Y CB 1.733 40.240 38.460 0.078 0.000 1.245 386 Y HN 0.066 nan 8.280 nan 0.000 0.455 387 D N 1.646 121.885 120.400 -0.269 0.000 2.462 387 D HA 0.291 4.931 4.640 0.000 0.000 0.221 387 D C 1.315 177.287 176.300 -0.547 0.000 1.173 387 D CA 0.380 54.216 54.000 -0.274 0.000 0.831 387 D CB 0.346 41.147 40.800 0.002 0.000 1.001 387 D HN 0.996 nan 8.370 nan 0.000 0.499 388 G N 0.507 108.479 108.800 -1.379 0.000 2.194 388 G HA2 -0.336 3.624 3.960 0.000 0.000 0.236 388 G HA3 -0.336 3.624 3.960 0.000 0.000 0.236 388 G C 0.805 175.462 174.900 -0.404 0.000 0.987 388 G CA 0.485 45.055 45.100 -0.883 0.000 0.635 388 G HN 0.544 nan 8.290 nan 0.000 0.520 389 K N -0.772 119.445 120.400 -0.304 0.000 2.826 389 K HA 0.197 4.517 4.320 0.000 0.000 0.195 389 K C 0.377 177.078 176.600 0.168 0.000 1.516 389 K CA 0.477 56.792 56.287 0.047 0.000 1.213 389 K CB 0.407 32.913 32.500 0.011 0.000 1.762 389 K HN 0.344 nan 8.250 nan 0.000 0.583 390 N N 0.250 119.004 118.700 0.089 0.000 2.453 390 N HA 0.268 5.008 4.740 0.000 0.000 0.290 390 N C -1.603 173.890 175.510 -0.029 0.000 1.250 390 N CA -0.814 52.222 53.050 -0.022 0.000 0.815 390 N CB 1.711 40.058 38.487 -0.234 0.000 1.381 390 N HN -0.136 nan 8.380 nan 0.000 0.510 391 K N 1.059 121.317 120.400 -0.237 0.000 2.207 391 K HA 0.443 4.763 4.320 0.000 0.000 0.255 391 K C -1.364 174.933 176.600 -0.504 0.000 0.941 391 K CA -0.413 55.783 56.287 -0.151 0.000 0.825 391 K CB 1.349 33.815 32.500 -0.057 0.000 1.119 391 K HN 0.516 nan 8.250 nan 0.000 0.430 392 Y N 0.211 120.568 120.300 0.094 0.000 2.536 392 Y HA 0.357 4.907 4.550 0.000 0.000 0.347 392 Y C 0.328 176.259 175.900 0.052 0.000 1.000 392 Y CA -0.836 57.301 58.100 0.062 0.000 1.051 392 Y CB 1.988 40.481 38.460 0.056 0.000 1.259 392 Y HN 0.359 nan 8.280 nan 0.000 0.468 393 K N 0.748 121.257 120.400 0.182 0.000 2.123 393 K HA 0.630 4.950 4.320 0.000 0.000 0.259 393 K C -1.091 175.570 176.600 0.102 0.000 0.960 393 K CA -0.353 55.997 56.287 0.106 0.000 0.872 393 K CB 1.196 33.735 32.500 0.065 0.000 1.079 393 K HN 0.736 nan 8.250 nan 0.000 0.440 394 T N 2.265 116.863 114.554 0.074 0.000 2.829 394 T HA 0.368 4.718 4.350 0.000 0.000 0.280 394 T C -1.196 173.536 174.700 0.053 0.000 0.999 394 T CA -0.600 61.539 62.100 0.066 0.000 0.983 394 T CB 1.469 70.380 68.868 0.071 0.000 0.968 394 T HN 0.296 nan 8.240 nan 0.000 0.446 395 V N 4.801 124.743 119.914 0.046 0.000 2.417 395 V HA 0.540 4.661 4.120 0.000 0.000 0.291 395 V C -0.331 175.783 176.094 0.034 0.000 1.024 395 V CA -0.730 61.593 62.300 0.038 0.000 0.861 395 V CB 1.352 33.193 31.823 0.030 0.000 0.985 395 V HN 0.757 nan 8.190 nan 0.000 0.436 396 I N 3.877 124.468 120.570 0.036 0.000 2.389 396 I HA 0.536 4.706 4.170 0.000 0.000 0.288 396 I C 1.013 177.134 176.117 0.006 0.000 0.999 396 I CA -0.309 61.000 61.300 0.015 0.000 1.129 396 I CB 1.868 39.880 38.000 0.021 0.000 1.288 396 I HN 0.723 nan 8.210 nan 0.000 0.444 397 G N 4.681 113.478 108.800 -0.006 0.000 2.525 397 G HA2 0.146 4.106 3.960 0.000 0.000 0.276 397 G HA3 0.146 4.106 3.960 0.000 0.000 0.276 397 G C -0.360 174.535 174.900 -0.008 0.000 1.388 397 G CA -0.414 44.684 45.100 -0.002 0.000 1.050 397 G HN 0.546 nan 8.290 nan 0.000 0.520 398 D N -0.413 119.986 120.400 -0.001 0.000 2.304 398 D HA 0.154 4.794 4.640 0.000 0.000 0.247 398 D C 0.353 176.652 176.300 -0.001 0.000 1.089 398 D CA 0.051 54.051 54.000 0.001 0.000 0.910 398 D CB 0.792 41.596 40.800 0.007 0.000 1.199 398 D HN 0.428 nan 8.370 nan 0.000 0.426 399 N N -1.089 117.613 118.700 0.003 0.000 2.708 399 N HA -0.172 4.568 4.740 0.000 0.000 0.251 399 N C -0.521 175.003 175.510 0.024 0.000 1.123 399 N CA 0.300 53.361 53.050 0.018 0.000 0.739 399 N CB -1.060 37.440 38.487 0.022 0.000 1.113 399 N HN 0.148 nan 8.380 nan 0.000 0.561 400 V N 0.450 120.352 119.914 -0.020 0.000 2.686 400 V HA 0.241 4.361 4.120 0.000 0.000 0.295 400 V C 0.301 176.383 176.094 -0.021 0.000 1.055 400 V CA 0.014 62.297 62.300 -0.029 0.000 1.050 400 V CB 0.730 32.495 31.823 -0.097 0.000 0.984 400 V HN 0.218 nan 8.190 nan 0.000 0.482 401 F N 4.513 124.387 119.950 -0.127 0.000 2.366 401 F HA 0.524 5.051 4.527 0.000 0.000 0.366 401 F C -0.101 175.624 175.800 -0.125 0.000 1.096 401 F CA -0.567 57.363 58.000 -0.118 0.000 1.060 401 F CB 1.187 40.151 39.000 -0.061 0.000 1.282 401 F HN 0.235 nan 8.300 nan 0.000 0.450 402 V N 6.093 125.760 119.914 -0.412 0.000 2.368 402 V HA 0.363 4.483 4.120 0.000 0.000 0.266 402 V C 1.019 176.975 176.094 -0.230 0.000 1.045 402 V CA -0.590 61.553 62.300 -0.263 0.000 0.899 402 V CB 0.442 32.069 31.823 -0.327 0.000 1.006 402 V HN 0.866 nan 8.190 nan 0.000 0.470 403 G N 3.902 112.678 108.800 -0.041 0.000 2.559 403 G HA2 0.190 4.150 3.960 0.000 0.000 0.235 403 G HA3 0.190 4.150 3.960 0.000 0.000 0.235 403 G C 0.380 175.283 174.900 0.005 0.000 1.266 403 G CA -0.255 44.859 45.100 0.025 0.000 0.847 403 G HN 0.693 nan 8.290 nan 0.000 0.583 404 S N 0.895 116.606 115.700 0.018 0.000 2.563 404 S HA 0.015 4.485 4.470 0.000 0.000 0.284 404 S C 1.155 175.775 174.600 0.035 0.000 1.331 404 S CA 0.068 58.281 58.200 0.022 0.000 1.047 404 S CB 0.324 63.531 63.200 0.010 0.000 0.859 404 S HN 0.800 nan 8.310 nan 0.000 0.514 405 N N 0.671 119.396 118.700 0.041 0.000 2.725 405 N HA -0.161 4.579 4.740 0.000 0.000 0.249 405 N C -0.629 174.910 175.510 0.047 0.000 1.103 405 N CA 0.768 53.843 53.050 0.042 0.000 0.707 405 N CB -1.247 37.256 38.487 0.027 0.000 1.043 405 N HN 0.479 nan 8.380 nan 0.000 0.553 406 S N -0.886 114.848 115.700 0.057 0.000 2.672 406 S HA 0.594 5.064 4.470 0.000 0.000 0.276 406 S C 0.323 174.965 174.600 0.070 0.000 1.207 406 S CA -0.268 57.966 58.200 0.057 0.000 1.002 406 S CB 1.670 64.902 63.200 0.053 0.000 0.998 406 S HN 0.191 nan 8.310 nan 0.000 0.542 407 T N 2.754 117.345 114.554 0.062 0.000 2.892 407 T HA 0.397 4.747 4.350 0.000 0.000 0.311 407 T C -0.736 174.004 174.700 0.066 0.000 1.033 407 T CA -0.443 61.698 62.100 0.069 0.000 0.991 407 T CB 0.234 69.134 68.868 0.053 0.000 0.981 407 T HN 0.298 nan 8.240 nan 0.000 0.457 408 I N 4.626 125.246 120.570 0.084 0.000 2.306 408 I HA 0.366 4.537 4.170 0.000 0.000 0.288 408 I C 0.139 176.301 176.117 0.075 0.000 1.036 408 I CA -0.883 60.461 61.300 0.075 0.000 1.221 408 I CB 0.556 38.611 38.000 0.091 0.000 1.385 408 I HN 0.626 nan 8.210 nan 0.000 0.472 409 I N 5.700 126.300 120.570 0.051 0.000 2.291 409 I HA 0.322 4.492 4.170 0.000 0.000 0.292 409 I C 1.008 177.142 176.117 0.029 0.000 1.064 409 I CA -0.333 60.992 61.300 0.042 0.000 1.269 409 I CB 0.995 39.002 38.000 0.013 0.000 1.418 409 I HN 0.609 nan 8.210 nan 0.000 0.485 410 A N 9.650 132.509 122.820 0.065 0.000 2.406 410 A HA 0.440 4.760 4.320 0.000 0.000 0.243 410 A C -2.246 175.322 177.584 -0.026 0.000 1.082 410 A CA -0.902 51.179 52.037 0.074 0.000 0.786 410 A CB -0.301 18.799 19.000 0.167 0.000 1.029 410 A HN 0.501 nan 8.150 nan 0.000 0.495 411 P HA 0.446 nan 4.420 nan 0.000 0.293 411 P C -0.800 176.513 177.300 0.021 0.000 1.313 411 P CA -0.073 63.060 63.100 0.055 0.000 0.787 411 P CB 0.950 32.711 31.700 0.102 0.000 0.910 412 V N 0.247 120.182 119.914 0.036 0.000 3.181 412 V HA 0.686 4.806 4.120 0.000 0.000 0.308 412 V C -0.866 175.246 176.094 0.030 0.000 1.214 412 V CA -1.214 61.100 62.300 0.024 0.000 1.053 412 V CB 2.356 34.190 31.823 0.019 0.000 1.069 412 V HN 0.547 nan 8.190 nan 0.000 0.441 413 E N 1.203 121.416 120.200 0.022 0.000 2.210 413 E HA 0.651 5.001 4.350 0.000 0.000 0.266 413 E C -1.720 174.888 176.600 0.014 0.000 0.883 413 E CA -0.881 55.531 56.400 0.021 0.000 0.761 413 E CB 2.113 31.824 29.700 0.018 0.000 1.156 413 E HN 0.808 nan 8.360 nan 0.000 0.412 414 L N 4.055 125.284 121.223 0.011 0.000 2.280 414 L HA 0.499 4.840 4.340 0.000 0.000 0.287 414 L C 0.751 177.620 176.870 -0.001 0.000 1.023 414 L CA -0.899 53.941 54.840 0.001 0.000 0.819 414 L CB 1.419 43.470 42.059 -0.012 0.000 1.212 414 L HN 0.646 nan 8.230 nan 0.000 0.420 415 G N 1.582 110.383 108.800 0.001 0.000 2.606 415 G HA2 0.133 4.093 3.960 0.000 0.000 0.252 415 G HA3 0.133 4.093 3.960 0.000 0.000 0.252 415 G C -0.294 174.605 174.900 -0.001 0.000 1.206 415 G CA -0.577 44.524 45.100 0.002 0.000 0.861 415 G HN 0.556 nan 8.290 nan 0.000 0.561 416 D N 0.775 121.175 120.400 0.000 0.000 2.548 416 D HA -0.063 4.577 4.640 0.000 0.000 0.231 416 D C 0.963 177.264 176.300 0.002 0.000 1.142 416 D CA 0.682 54.683 54.000 0.000 0.000 0.866 416 D CB 0.376 41.178 40.800 0.002 0.000 1.190 416 D HN 0.483 nan 8.370 nan 0.000 0.469 417 N N -0.887 117.815 118.700 0.004 0.000 2.857 417 N HA -0.218 4.522 4.740 0.000 0.000 0.242 417 N C 0.049 175.567 175.510 0.013 0.000 0.983 417 N CA 1.194 54.249 53.050 0.009 0.000 0.934 417 N CB -1.687 36.801 38.487 0.002 0.000 1.115 417 N HN 0.536 nan 8.380 nan 0.000 0.593 418 S N 0.236 115.943 115.700 0.012 0.000 2.600 418 S HA 0.532 5.002 4.470 0.000 0.000 0.265 418 S C 0.315 174.941 174.600 0.043 0.000 1.325 418 S CA -0.674 57.536 58.200 0.017 0.000 1.002 418 S CB 2.051 65.257 63.200 0.009 0.000 0.921 418 S HN 0.387 nan 8.310 nan 0.000 0.554 419 L N 1.417 122.669 121.223 0.048 0.000 2.410 419 L HA 0.684 5.024 4.340 0.000 0.000 0.270 419 L C -1.520 175.397 176.870 0.078 0.000 0.983 419 L CA -0.858 54.042 54.840 0.101 0.000 0.822 419 L CB 1.840 43.945 42.059 0.077 0.000 1.285 419 L HN 0.627 nan 8.230 nan 0.000 0.409 420 V N 4.364 124.332 119.914 0.090 0.000 2.370 420 V HA 0.490 4.610 4.120 0.000 0.000 0.279 420 V C 0.952 177.098 176.094 0.086 0.000 1.029 420 V CA -0.259 62.078 62.300 0.060 0.000 0.870 420 V CB 1.279 33.121 31.823 0.032 0.000 0.984 420 V HN 0.909 nan 8.190 nan 0.000 0.451 421 G N 3.746 112.585 108.800 0.066 0.000 2.432 421 G HA2 0.428 4.389 3.960 0.000 0.000 0.239 421 G HA3 0.428 4.389 3.960 0.000 0.000 0.239 421 G C 0.419 175.359 174.900 0.067 0.000 1.291 421 G CA 0.224 45.365 45.100 0.069 0.000 0.863 421 G HN 1.158 nan 8.290 nan 0.000 0.560 422 A N 0.822 123.689 122.820 0.077 0.000 2.531 422 A HA 0.531 4.852 4.320 0.000 0.000 0.236 422 A C 1.719 179.328 177.584 0.042 0.000 1.062 422 A CA 1.147 53.221 52.037 0.062 0.000 0.760 422 A CB -0.177 18.863 19.000 0.066 0.000 0.995 422 A HN 2.619 nan 8.150 nan 0.000 0.501 423 G N 1.224 110.046 108.800 0.036 0.000 2.179 423 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 423 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 423 G C 0.468 175.385 174.900 0.028 0.000 0.977 423 G CA 0.482 45.599 45.100 0.028 0.000 0.641 423 G HN 1.198 nan 8.290 nan 0.000 0.533 424 S N 0.539 116.259 115.700 0.032 0.000 2.562 424 S HA 0.610 5.080 4.470 0.000 0.000 0.275 424 S C 0.365 174.983 174.600 0.030 0.000 1.281 424 S CA 0.123 58.340 58.200 0.029 0.000 1.045 424 S CB 1.569 64.787 63.200 0.030 0.000 0.962 424 S HN 0.363 nan 8.310 nan 0.000 0.503 425 T N 3.898 118.466 114.554 0.024 0.000 2.767 425 T HA 0.440 4.790 4.350 0.000 0.000 0.284 425 T C -0.414 174.299 174.700 0.021 0.000 0.973 425 T CA -0.428 61.687 62.100 0.024 0.000 0.996 425 T CB 0.227 69.106 68.868 0.018 0.000 0.927 425 T HN 0.287 nan 8.240 nan 0.000 0.456 426 I N 4.285 124.870 120.570 0.025 0.000 2.362 426 I HA 0.280 4.450 4.170 0.000 0.000 0.289 426 I C 1.453 177.578 176.117 0.014 0.000 0.994 426 I CA -0.579 60.733 61.300 0.019 0.000 1.158 426 I CB 1.192 39.206 38.000 0.025 0.000 1.315 426 I HN 0.781 nan 8.210 nan 0.000 0.451 427 T N 2.133 116.689 114.554 0.004 0.000 3.010 427 T HA 0.330 4.680 4.350 0.000 0.000 0.257 427 T C 0.627 175.320 174.700 -0.011 0.000 1.020 427 T CA -0.036 62.059 62.100 -0.007 0.000 0.938 427 T CB 0.490 69.349 68.868 -0.014 0.000 1.049 427 T HN 0.420 nan 8.240 nan 0.000 0.522 428 K N 1.189 121.586 120.400 -0.004 0.000 2.395 428 K HA 0.511 4.831 4.320 0.000 0.000 0.247 428 K C -1.356 175.246 176.600 0.002 0.000 0.973 428 K CA -1.069 55.215 56.287 -0.004 0.000 0.828 428 K CB 1.311 33.809 32.500 -0.004 0.000 1.272 428 K HN -0.046 nan 8.250 nan 0.000 0.439 429 D N 1.010 121.411 120.400 0.002 0.000 2.449 429 D HA 0.041 4.681 4.640 0.000 0.000 0.236 429 D C -0.581 175.722 176.300 0.006 0.000 1.149 429 D CA 0.237 54.240 54.000 0.006 0.000 0.878 429 D CB 0.719 41.523 40.800 0.006 0.000 1.198 429 D HN -0.002 nan 8.370 nan 0.000 0.446 430 V N 3.984 123.902 119.914 0.007 0.000 2.378 430 V HA 0.260 4.380 4.120 0.000 0.000 0.288 430 V C -2.105 173.992 176.094 0.005 0.000 1.016 430 V CA -1.648 60.656 62.300 0.006 0.000 0.840 430 V CB 1.696 33.524 31.823 0.008 0.000 0.994 430 V HN 0.399 nan 8.190 nan 0.000 0.431 431 P HA 0.172 nan 4.420 nan 0.000 0.269 431 P C -0.086 177.216 177.300 0.003 0.000 1.215 431 P CA 0.038 63.140 63.100 0.003 0.000 0.780 431 P CB 0.520 32.221 31.700 0.002 0.000 0.898 432 A N 2.341 125.163 122.820 0.002 0.000 2.531 432 A HA 0.071 4.391 4.320 0.000 0.000 0.236 432 A C 0.839 178.424 177.584 0.001 0.000 1.062 432 A CA 0.507 52.545 52.037 0.002 0.000 0.760 432 A CB -0.778 18.223 19.000 0.002 0.000 0.995 432 A HN 0.747 nan 8.150 nan 0.000 0.501 433 D N -1.750 118.650 120.400 0.000 0.000 3.046 433 D HA -0.195 4.446 4.640 0.000 0.000 0.210 433 D C 0.404 176.702 176.300 -0.003 0.000 1.124 433 D CA 1.843 55.842 54.000 -0.003 0.000 0.986 433 D CB -1.704 39.093 40.800 -0.004 0.000 1.118 433 D HN 1.113 nan 8.370 nan 0.000 0.416 434 A N -0.047 122.773 122.820 0.000 0.000 2.248 434 A HA 0.788 5.108 4.320 0.000 0.000 0.316 434 A C 0.475 178.061 177.584 0.004 0.000 1.101 434 A CA -0.494 51.543 52.037 0.001 0.000 0.875 434 A CB 0.937 19.938 19.000 0.002 0.000 1.207 434 A HN 0.341 nan 8.150 nan 0.000 0.504 435 I N -3.072 117.501 120.570 0.004 0.000 2.740 435 I HA 0.873 5.043 4.170 0.000 0.000 0.303 435 I C -0.286 175.837 176.117 0.011 0.000 1.044 435 I CA -0.988 60.318 61.300 0.010 0.000 1.064 435 I CB 2.327 40.330 38.000 0.005 0.000 1.249 435 I HN 0.693 nan 8.210 nan 0.000 0.433 436 A N 6.254 129.085 122.820 0.018 0.000 2.374 436 A HA 0.870 5.190 4.320 0.000 0.000 0.305 436 A C -0.979 176.617 177.584 0.020 0.000 1.053 436 A CA -0.534 51.513 52.037 0.016 0.000 0.726 436 A CB 1.137 20.146 19.000 0.015 0.000 1.229 436 A HN 0.720 nan 8.150 nan 0.000 0.431 437 I N 1.684 122.263 120.570 0.016 0.000 2.498 437 I HA 0.603 4.773 4.170 0.000 0.000 0.290 437 I C 0.454 176.579 176.117 0.013 0.000 1.032 437 I CA -0.555 60.755 61.300 0.017 0.000 1.073 437 I CB 2.653 40.661 38.000 0.014 0.000 1.251 437 I HN 0.792 nan 8.210 nan 0.000 0.426 438 G N 6.690 115.499 108.800 0.015 0.000 3.948 438 G HA2 0.537 4.497 3.960 0.000 0.000 0.300 438 G HA3 0.537 4.497 3.960 0.000 0.000 0.300 438 G C -0.716 174.192 174.900 0.012 0.000 1.318 438 G CA -0.468 44.639 45.100 0.012 0.000 0.768 438 G HN 0.681 nan 8.290 nan 0.000 0.504 439 R N -0.151 120.355 120.500 0.010 0.000 2.734 439 R HA 0.750 5.091 4.340 0.000 0.000 0.271 439 R C -0.229 176.074 176.300 0.005 0.000 1.021 439 R CA -0.913 55.193 56.100 0.009 0.000 0.893 439 R CB 0.767 31.074 30.300 0.012 0.000 1.244 439 R HN 0.317 nan 8.270 nan 0.000 0.464 440 G N 1.366 110.168 108.800 0.003 0.000 2.467 440 G HA2 0.310 4.270 3.960 0.000 0.000 0.257 440 G HA3 0.310 4.270 3.960 0.000 0.000 0.257 440 G C -0.472 174.427 174.900 -0.002 0.000 1.227 440 G CA -0.794 44.306 45.100 -0.000 0.000 0.835 440 G HN 0.437 nan 8.290 nan 0.000 0.556 441 R N 0.275 120.772 120.500 -0.004 0.000 2.539 441 R HA 0.142 4.482 4.340 0.000 0.000 0.275 441 R C 0.497 176.791 176.300 -0.010 0.000 1.077 441 R CA -0.328 55.768 56.100 -0.006 0.000 1.097 441 R CB 0.922 31.218 30.300 -0.007 0.000 1.018 441 R HN 0.682 nan 8.270 nan 0.000 0.483 442 Q N 3.185 122.978 119.800 -0.011 0.000 2.304 442 Q HA 0.137 4.477 4.340 0.000 0.000 0.260 442 Q C -0.835 175.150 176.000 -0.024 0.000 0.965 442 Q CA -0.048 55.745 55.803 -0.016 0.000 0.898 442 Q CB 0.666 29.396 28.738 -0.013 0.000 1.196 442 Q HN 0.349 nan 8.270 nan 0.000 0.402 443 I N 3.741 124.290 120.570 -0.035 0.000 2.465 443 I HA 0.363 4.533 4.170 0.000 0.000 0.291 443 I C -0.674 175.401 176.117 -0.070 0.000 1.014 443 I CA -0.906 60.364 61.300 -0.052 0.000 1.093 443 I CB 1.509 39.474 38.000 -0.058 0.000 1.267 443 I HN 0.648 nan 8.210 nan 0.000 0.431 444 N N 5.578 124.231 118.700 -0.078 0.000 2.399 444 N HA 0.367 5.107 4.740 0.000 0.000 0.295 444 N C -0.519 174.893 175.510 -0.164 0.000 1.048 444 N CA -0.594 52.401 53.050 -0.092 0.000 0.886 444 N CB 1.935 40.390 38.487 -0.054 0.000 1.185 444 N HN 0.239 nan 8.380 nan 0.000 0.487 445 K N 1.317 121.568 120.400 -0.248 0.000 2.389 445 K HA 0.225 4.545 4.320 0.000 0.000 0.261 445 K C -0.866 175.596 176.600 -0.230 0.000 1.014 445 K CA -0.635 55.345 56.287 -0.512 0.000 0.920 445 K CB 1.243 33.017 32.500 -1.209 0.000 1.149 445 K HN 0.505 nan 8.250 nan 0.000 0.444 446 D N 2.479 122.833 120.400 -0.077 0.000 2.493 446 D HA -0.048 4.592 4.640 0.000 0.000 0.240 446 D C 0.436 176.852 176.300 0.193 0.000 1.142 446 D CA 1.046 55.080 54.000 0.057 0.000 0.872 446 D CB 0.585 41.414 40.800 0.049 0.000 1.173 446 D HN 0.385 nan 8.370 nan 0.000 0.467 447 E N 1.824 122.118 120.200 0.156 0.000 3.680 447 E HA -0.310 4.040 4.350 0.000 0.000 0.309 447 E C 0.949 177.665 176.600 0.193 0.000 0.793 447 E CA 0.773 57.260 56.400 0.145 0.000 1.083 447 E CB -1.552 28.203 29.700 0.091 0.000 1.548 447 E HN 0.659 nan 8.360 nan 0.000 0.456 448 Y N -0.181 120.129 120.300 0.017 0.000 2.333 448 Y HA -0.074 4.476 4.550 0.000 0.000 0.290 448 Y C 2.544 178.467 175.900 0.039 0.000 1.144 448 Y CA 1.306 59.418 58.100 0.020 0.000 1.228 448 Y CB -0.538 37.940 38.460 0.030 0.000 0.985 448 Y HN 0.280 nan 8.280 nan 0.000 0.542 449 A N -0.423 122.540 122.820 0.238 0.000 2.019 449 A HA -0.196 4.124 4.320 0.000 0.000 0.219 449 A C 2.323 179.961 177.584 0.091 0.000 1.164 449 A CA 2.010 54.202 52.037 0.259 0.000 0.644 449 A CB -1.256 17.961 19.000 0.361 0.000 0.805 449 A HN 0.504 nan 8.150 nan 0.000 0.449 450 T N -2.196 112.282 114.554 -0.126 0.000 2.977 450 T HA -0.121 4.229 4.350 0.000 0.000 0.271 450 T C 1.556 176.076 174.700 -0.300 0.000 1.105 450 T CA 1.404 63.166 62.100 -0.564 0.000 1.116 450 T CB -0.368 68.226 68.868 -0.456 0.000 0.878 450 T HN 0.576 nan 8.240 nan 0.000 0.509 451 R N 0.097 120.514 120.500 -0.138 0.000 2.317 451 R HA 0.432 4.772 4.340 0.000 0.000 0.208 451 R C 0.173 176.452 176.300 -0.035 0.000 0.914 451 R CA -0.061 55.979 56.100 -0.101 0.000 1.060 451 R CB 0.068 30.294 30.300 -0.123 0.000 1.015 451 R HN 0.389 nan 8.270 nan 0.000 0.498 452 L N 0.364 121.592 121.223 0.008 0.000 2.344 452 L HA 0.338 4.678 4.340 0.000 0.000 0.272 452 L C -1.638 175.258 176.870 0.044 0.000 1.035 452 L CA -2.510 52.377 54.840 0.078 0.000 0.807 452 L CB 1.342 43.542 42.059 0.235 0.000 1.237 452 L HN -0.273 nan 8.230 nan 0.000 0.442 453 P HA -0.216 nan 4.420 nan 0.000 0.217 453 P C 1.216 178.556 177.300 0.067 0.000 1.148 453 P CA 1.370 64.509 63.100 0.065 0.000 0.828 453 P CB -0.096 31.649 31.700 0.075 0.000 0.783 454 H N -2.811 116.292 119.070 0.056 0.000 2.502 454 H HA -0.027 4.529 4.556 0.000 0.000 0.283 454 H C 0.779 176.131 175.328 0.040 0.000 1.015 454 H CA 0.460 56.531 56.048 0.037 0.000 1.298 454 H CB -1.343 28.433 29.762 0.023 0.000 1.411 454 H HN 0.192 nan 8.280 nan 0.000 0.556 455 H N 3.120 121.729 119.070 -0.768 0.000 2.964 455 H HA 0.013 4.569 4.556 0.000 0.000 0.328 455 H C -1.547 173.658 175.328 -0.205 0.000 1.030 455 H CA -1.312 54.423 56.048 -0.522 0.000 1.445 455 H CB 1.509 31.036 29.762 -0.392 0.000 1.449 455 H HN 0.129 nan 8.280 nan 0.000 0.581 456 P HA -0.188 nan 4.420 nan 0.000 0.216 456 P C 1.121 178.469 177.300 0.080 0.000 1.150 456 P CA 2.248 65.306 63.100 -0.069 0.000 0.843 456 P CB 0.104 31.722 31.700 -0.138 0.000 0.787 457 K N -1.601 118.973 120.400 0.290 0.000 2.504 457 K HA 0.010 4.330 4.320 0.000 0.000 0.195 457 K C 0.576 177.208 176.600 0.054 0.000 1.036 457 K CA 0.946 57.316 56.287 0.137 0.000 0.984 457 K CB -0.429 32.120 32.500 0.082 0.000 0.788 457 K HN 0.033 nan 8.250 nan 0.000 0.488 458 N N 1.962 120.696 118.700 0.056 0.000 2.458 458 N HA 0.057 4.797 4.740 0.000 0.000 0.274 458 N C -0.813 174.703 175.510 0.011 0.000 1.242 458 N CA -0.012 53.046 53.050 0.012 0.000 0.904 458 N CB 0.662 39.148 38.487 -0.002 0.000 1.206 458 N HN 0.569 nan 8.380 nan 0.000 0.510 459 Q N 0.000 119.808 119.800 0.013 0.000 2.315 459 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 459 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 459 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 459 Q HN 0.000 nan 8.270 nan 0.000 0.481