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 2vyn_1_D DATA FIRST_RESID 0 DATA SEQUENCE MVKVGINGFG RIGRLVLRVC MEKGVRVVAV NDPFIDPEYM VYMFKYDSTH DATA SEQUENCE GRYKGTVEHK NGRLVVDNLE INVFQXKEPK EIPWSSVGNP YVVEATGVYL DATA SEQUENCE SIEAASGHIS SGARRVIVTA PSPDAPMLVM GVNEKDYNPG SMTVVSNASX DATA SEQUENCE TTNCLAPLAK VIHERFGIVE GLMTTVHAYT ATQKTVDGPS KKDWRGGRGA DATA SEQUENCE HQNIIPSSTG AAKAVGKVIP ELNGKLTGMA FRVPTPNVSV VDLTCRLAQP DATA SEQUENCE ASYTAIKEAV KAAAKGPMAG ILAYTEDQVV STDFNGDSHS SIFDAKAGIA DATA SEQUENCE LNDNFVKLVS WYDNEYGYSH RVVDLLRYMF SREK 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 175.921 176.300 -0.632 0.000 1.140 0 M CA 0.000 55.169 55.300 -0.218 0.000 0.988 0 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 1 V N 2.009 121.252 119.914 -1.117 0.000 2.740 1 V HA 0.397 4.517 4.120 -0.000 0.000 0.303 1 V C 0.373 176.058 176.094 -0.681 0.000 1.054 1 V CA 0.059 61.493 62.300 -1.443 0.000 1.106 1 V CB 0.442 31.520 31.823 -1.242 0.000 0.957 1 V HN 0.271 nan 8.190 nan 0.000 0.486 2 K N 3.243 123.316 120.400 -0.545 0.000 2.292 2 K HA 0.677 4.997 4.320 -0.000 0.000 0.257 2 K C -0.799 175.652 176.600 -0.248 0.000 0.940 2 K CA -0.566 55.545 56.287 -0.293 0.000 0.811 2 K CB 2.328 34.726 32.500 -0.170 0.000 1.120 2 K HN 0.613 nan 8.250 nan 0.000 0.428 3 V N -0.048 119.756 119.914 -0.182 0.000 2.680 3 V HA 0.874 4.993 4.120 -0.000 0.000 0.309 3 V C -0.346 175.673 176.094 -0.126 0.000 1.052 3 V CA -0.408 61.802 62.300 -0.150 0.000 0.908 3 V CB 1.795 33.538 31.823 -0.132 0.000 1.001 3 V HN 0.766 nan 8.190 nan 0.000 0.431 4 G N 5.377 114.043 108.800 -0.223 0.000 2.416 4 G HA2 0.709 4.669 3.960 -0.000 0.000 0.329 4 G HA3 0.709 4.669 3.960 -0.000 0.000 0.329 4 G C -1.097 173.699 174.900 -0.172 0.000 1.173 4 G CA -0.778 44.188 45.100 -0.223 0.000 0.929 4 G HN 0.862 nan 8.290 nan 0.000 0.475 5 I N 1.634 122.256 120.570 0.087 0.000 2.389 5 I HA 0.212 4.382 4.170 -0.000 0.000 0.288 5 I C -0.615 175.684 176.117 0.304 0.000 0.999 5 I CA -0.886 60.495 61.300 0.135 0.000 1.129 5 I CB 2.109 40.202 38.000 0.155 0.000 1.288 5 I HN 0.292 nan 8.210 nan 0.000 0.444 6 N N 4.735 123.601 118.700 0.277 0.000 2.457 6 N HA 0.591 5.331 4.740 -0.000 0.000 0.250 6 N C -0.291 175.412 175.510 0.321 0.000 0.982 6 N CA 0.210 53.488 53.050 0.380 0.000 0.941 6 N CB 1.275 40.038 38.487 0.461 0.000 1.120 6 N HN 0.848 nan 8.380 nan 0.000 0.505 7 G N 2.918 111.916 108.800 0.331 0.000 3.251 7 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.680 7 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.680 7 G C -0.709 174.392 174.900 0.335 0.000 1.129 7 G CA -0.798 44.490 45.100 0.314 0.000 0.994 7 G HN 0.486 nan 8.290 nan 0.000 0.450 8 F N 3.918 123.949 119.950 0.134 0.000 2.871 8 F HA 0.525 5.052 4.527 -0.000 0.000 0.317 8 F C 1.189 177.042 175.800 0.089 0.000 1.193 8 F CA -0.124 57.933 58.000 0.094 0.000 1.311 8 F CB -0.117 38.919 39.000 0.060 0.000 1.380 8 F HN 0.644 nan 8.300 nan 0.000 0.557 9 G N 0.935 109.760 108.800 0.041 0.000 2.695 9 G HA2 0.161 4.121 3.960 -0.000 0.000 0.213 9 G HA3 0.161 4.121 3.960 -0.000 0.000 0.213 9 G C 1.046 175.907 174.900 -0.065 0.000 1.406 9 G CA -0.395 44.701 45.100 -0.008 0.000 1.049 9 G HN 0.107 nan 8.290 nan 0.000 0.573 10 R N -0.696 119.805 120.500 0.002 0.000 2.094 10 R HA -0.070 4.270 4.340 -0.000 0.000 0.239 10 R C 2.406 178.730 176.300 0.040 0.000 1.137 10 R CA 0.944 57.061 56.100 0.029 0.000 0.943 10 R CB -1.016 29.331 30.300 0.077 0.000 0.850 10 R HN 0.407 nan 8.270 nan 0.000 0.433 11 I N -0.085 120.527 120.570 0.070 0.000 2.233 11 I HA -0.092 4.078 4.170 -0.000 0.000 0.243 11 I C 2.429 178.597 176.117 0.086 0.000 1.093 11 I CA 1.532 62.898 61.300 0.109 0.000 1.380 11 I CB -1.794 36.298 38.000 0.152 0.000 1.067 11 I HN 0.222 nan 8.210 nan 0.000 0.413 12 G N 1.042 109.889 108.800 0.078 0.000 2.446 12 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 12 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 12 G C 1.881 176.804 174.900 0.038 0.000 1.168 12 G CA 0.436 45.601 45.100 0.109 0.000 0.771 12 G HN 0.328 nan 8.290 nan 0.000 0.551 13 R N -0.309 120.063 120.500 -0.212 0.000 2.092 13 R HA 0.125 4.465 4.340 -0.000 0.000 0.231 13 R C 2.576 178.920 176.300 0.073 0.000 1.119 13 R CA 0.784 56.710 56.100 -0.290 0.000 0.970 13 R CB -0.389 29.604 30.300 -0.511 0.000 0.864 13 R HN 0.341 nan 8.270 nan 0.000 0.440 14 L N 0.126 121.369 121.223 0.033 0.000 2.240 14 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 14 L C 2.288 179.189 176.870 0.052 0.000 1.106 14 L CA 0.337 55.216 54.840 0.065 0.000 0.793 14 L CB -0.162 41.920 42.059 0.039 0.000 0.927 14 L HN -0.014 nan 8.230 nan 0.000 0.446 15 V N 0.222 120.161 119.914 0.043 0.000 2.343 15 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 15 V C 2.422 178.533 176.094 0.029 0.000 1.051 15 V CA 1.713 64.016 62.300 0.005 0.000 1.036 15 V CB -0.318 31.521 31.823 0.027 0.000 0.654 15 V HN 0.333 nan 8.190 nan 0.000 0.451 16 L N 0.279 121.566 121.223 0.105 0.000 2.012 16 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 16 L C 2.534 179.510 176.870 0.176 0.000 1.073 16 L CA 1.964 56.865 54.840 0.102 0.000 0.748 16 L CB -0.760 41.343 42.059 0.074 0.000 0.891 16 L HN 0.176 nan 8.230 nan 0.000 0.431 17 R N -1.138 119.558 120.500 0.327 0.000 2.096 17 R HA -0.163 4.177 4.340 -0.000 0.000 0.240 17 R C 2.145 178.559 176.300 0.190 0.000 1.139 17 R CA 1.859 58.167 56.100 0.347 0.000 0.952 17 R CB -0.674 29.792 30.300 0.277 0.000 0.854 17 R HN 0.344 nan 8.270 nan 0.000 0.436 18 V N 0.092 120.019 119.914 0.021 0.000 2.343 18 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 18 V C 2.455 178.480 176.094 -0.115 0.000 1.051 18 V CA 1.586 63.773 62.300 -0.189 0.000 1.036 18 V CB -0.439 31.052 31.823 -0.553 0.000 0.654 18 V HN 0.510 nan 8.190 nan 0.000 0.451 19 C N -0.308 118.951 119.300 -0.068 0.000 2.401 19 C HA -0.227 4.233 4.460 -0.000 0.000 0.276 19 C C 2.897 177.884 174.990 -0.006 0.000 1.233 19 C CA 1.113 60.099 59.018 -0.053 0.000 1.753 19 C CB -0.954 26.754 27.740 -0.054 0.000 2.029 19 C HN 0.493 nan 8.230 nan 0.000 0.478 20 M N 0.460 120.097 119.600 0.062 0.000 2.117 20 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 20 M C 1.958 178.321 176.300 0.105 0.000 1.065 20 M CA 1.545 56.913 55.300 0.115 0.000 1.114 20 M CB -1.507 31.250 32.600 0.261 0.000 1.361 20 M HN 0.511 nan 8.290 nan 0.000 0.408 21 E N -0.060 120.201 120.200 0.102 0.000 2.204 21 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 21 E C 1.562 178.191 176.600 0.047 0.000 0.989 21 E CA 0.836 57.287 56.400 0.085 0.000 0.824 21 E CB 0.056 29.822 29.700 0.110 0.000 0.756 21 E HN 0.489 nan 8.360 nan 0.000 0.477 22 K N -0.870 119.538 120.400 0.013 0.000 2.358 22 K HA 0.126 4.446 4.320 -0.000 0.000 0.200 22 K C 0.704 177.295 176.600 -0.014 0.000 1.030 22 K CA 0.446 56.731 56.287 -0.003 0.000 1.097 22 K CB 1.287 33.767 32.500 -0.033 0.000 0.862 22 K HN 0.185 nan 8.250 nan 0.000 0.534 23 G N 1.785 110.578 108.800 -0.010 0.000 2.160 23 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.251 23 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.251 23 G C 0.069 174.935 174.900 -0.057 0.000 1.008 23 G CA 0.048 45.134 45.100 -0.023 0.000 0.724 23 G HN 0.119 nan 8.290 nan 0.000 0.514 24 V N 0.592 120.463 119.914 -0.072 0.000 2.455 24 V HA 0.411 4.531 4.120 -0.000 0.000 0.273 24 V C 1.088 177.115 176.094 -0.111 0.000 1.045 24 V CA -0.508 61.722 62.300 -0.117 0.000 0.976 24 V CB 1.243 32.989 31.823 -0.128 0.000 0.993 24 V HN 0.470 nan 8.190 nan 0.000 0.475 25 R N 4.692 125.111 120.500 -0.135 0.000 2.343 25 R HA 0.291 4.631 4.340 -0.000 0.000 0.326 25 R C -0.845 175.381 176.300 -0.123 0.000 1.055 25 R CA 0.087 56.117 56.100 -0.117 0.000 0.961 25 R CB 0.410 30.641 30.300 -0.116 0.000 0.978 25 R HN 0.535 nan 8.270 nan 0.000 0.443 26 V N 7.175 127.027 119.914 -0.103 0.000 2.406 26 V HA 0.073 4.193 4.120 -0.000 0.000 0.272 26 V C 1.141 177.180 176.094 -0.092 0.000 1.043 26 V CA -0.065 62.176 62.300 -0.098 0.000 0.915 26 V CB 1.314 33.078 31.823 -0.098 0.000 0.988 26 V HN 0.821 nan 8.190 nan 0.000 0.466 27 V N 2.142 122.017 119.914 -0.064 0.000 3.125 27 V HA 0.692 4.812 4.120 -0.000 0.000 0.249 27 V C 0.667 176.725 176.094 -0.059 0.000 1.113 27 V CA 0.845 63.118 62.300 -0.045 0.000 1.106 27 V CB 0.055 31.879 31.823 0.002 0.000 0.768 27 V HN 0.913 nan 8.190 nan 0.000 0.468 28 A N -0.506 122.302 122.820 -0.019 0.000 2.589 28 A HA 0.773 5.093 4.320 -0.000 0.000 0.296 28 A C -1.263 176.324 177.584 0.005 0.000 1.062 28 A CA -0.356 51.623 52.037 -0.096 0.000 0.686 28 A CB 2.006 20.946 19.000 -0.099 0.000 1.282 28 A HN 0.424 nan 8.150 nan 0.000 0.404 29 V N 1.814 121.628 119.914 -0.166 0.000 2.487 29 V HA 0.498 4.618 4.120 -0.000 0.000 0.298 29 V C -0.301 175.765 176.094 -0.047 0.000 1.028 29 V CA -0.691 61.559 62.300 -0.084 0.000 0.860 29 V CB 1.733 33.338 31.823 -0.365 0.000 0.991 29 V HN 0.905 nan 8.190 nan 0.000 0.427 30 N N 2.966 121.770 118.700 0.174 0.000 2.408 30 N HA 0.541 5.280 4.740 -0.000 0.000 0.280 30 N C -1.482 174.132 175.510 0.174 0.000 1.002 30 N CA -0.256 52.890 53.050 0.161 0.000 0.907 30 N CB 1.363 39.955 38.487 0.174 0.000 1.161 30 N HN 0.741 nan 8.380 nan 0.000 0.488 31 D N 3.602 124.074 120.400 0.120 0.000 2.419 31 D HA 0.174 4.814 4.640 -0.000 0.000 0.219 31 D C -2.409 173.935 176.300 0.074 0.000 1.349 31 D CA -1.137 52.966 54.000 0.173 0.000 0.964 31 D CB 2.059 43.005 40.800 0.243 0.000 1.463 31 D HN 0.363 nan 8.370 nan 0.000 0.573 32 P HA 0.065 nan 4.420 nan 0.000 0.242 32 P C 0.802 177.867 177.300 -0.391 0.000 1.197 32 P CA 0.265 63.194 63.100 -0.284 0.000 0.765 32 P CB -0.058 31.355 31.700 -0.478 0.000 0.936 33 F N -0.371 119.651 119.950 0.121 0.000 2.678 33 F HA 0.336 4.863 4.527 -0.000 0.000 0.305 33 F C 1.192 177.104 175.800 0.187 0.000 1.090 33 F CA -0.019 58.065 58.000 0.139 0.000 1.272 33 F CB 0.289 39.370 39.000 0.136 0.000 1.060 33 F HN -0.262 nan 8.300 nan 0.000 0.576 34 I N 1.176 121.919 120.570 0.287 0.000 2.468 34 I HA 0.213 4.383 4.170 -0.000 0.000 0.284 34 I C -0.998 175.227 176.117 0.180 0.000 1.038 34 I CA -1.100 60.365 61.300 0.274 0.000 1.083 34 I CB 1.260 39.365 38.000 0.174 0.000 1.223 34 I HN -0.102 nan 8.210 nan 0.000 0.443 35 D N 6.621 127.149 120.400 0.213 0.000 2.377 35 D HA 0.261 4.901 4.640 -0.000 0.000 0.245 35 D C -2.117 174.222 176.300 0.065 0.000 1.196 35 D CA -2.085 51.974 54.000 0.099 0.000 0.962 35 D CB 0.660 41.499 40.800 0.064 0.000 1.127 35 D HN 0.112 nan 8.370 nan 0.000 0.471 36 P HA -0.162 nan 4.420 nan 0.000 0.216 36 P C 0.873 178.163 177.300 -0.017 0.000 1.153 36 P CA 1.634 64.705 63.100 -0.048 0.000 0.858 36 P CB 0.116 31.781 31.700 -0.058 0.000 0.789 37 E N -1.972 118.165 120.200 -0.106 0.000 2.077 37 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 37 E C 1.980 178.691 176.600 0.184 0.000 0.989 37 E CA 0.970 57.297 56.400 -0.123 0.000 0.800 37 E CB -0.977 28.534 29.700 -0.314 0.000 0.746 37 E HN 0.268 nan 8.360 nan 0.000 0.452 38 Y N 0.577 120.914 120.300 0.062 0.000 2.293 38 Y HA -0.046 4.504 4.550 -0.000 0.000 0.291 38 Y C 1.879 177.948 175.900 0.281 0.000 1.137 38 Y CA 1.080 59.287 58.100 0.178 0.000 1.202 38 Y CB -0.231 38.317 38.460 0.146 0.000 0.990 38 Y HN 0.032 nan 8.280 nan 0.000 0.537 39 M N -1.550 118.192 119.600 0.236 0.000 2.117 39 M HA -0.233 4.247 4.480 -0.000 0.000 0.262 39 M C 2.074 178.564 176.300 0.316 0.000 1.065 39 M CA 1.549 56.980 55.300 0.219 0.000 1.114 39 M CB -0.503 32.040 32.600 -0.095 0.000 1.361 39 M HN 0.048 nan 8.290 nan 0.000 0.408 40 V N -0.427 119.636 119.914 0.249 0.000 2.282 40 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 40 V C 2.129 178.425 176.094 0.338 0.000 1.057 40 V CA 2.238 64.702 62.300 0.274 0.000 1.032 40 V CB -0.945 31.038 31.823 0.267 0.000 0.645 40 V HN 0.454 nan 8.190 nan 0.000 0.447 41 Y N 0.231 120.709 120.300 0.297 0.000 2.145 41 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 41 Y C 2.473 178.562 175.900 0.315 0.000 1.145 41 Y CA 2.008 60.320 58.100 0.353 0.000 1.148 41 Y CB -0.295 38.419 38.460 0.424 0.000 0.981 41 Y HN 0.162 nan 8.280 nan 0.000 0.507 42 M N -1.617 118.069 119.600 0.143 0.000 2.229 42 M HA -0.151 4.328 4.480 -0.000 0.000 0.264 42 M C 1.921 178.202 176.300 -0.031 0.000 1.063 42 M CA 1.672 56.946 55.300 -0.043 0.000 1.114 42 M CB -0.446 32.125 32.600 -0.049 0.000 1.387 42 M HN 0.389 nan 8.290 nan 0.000 0.420 43 F N 1.036 120.970 119.950 -0.026 0.000 2.270 43 F HA -0.054 4.473 4.527 -0.000 0.000 0.295 43 F C 2.357 178.099 175.800 -0.096 0.000 1.087 43 F CA 1.306 59.268 58.000 -0.064 0.000 1.365 43 F CB -0.078 38.980 39.000 0.096 0.000 1.056 43 F HN -0.076 nan 8.300 nan 0.000 0.506 44 K N -0.765 119.578 120.400 -0.096 0.000 2.097 44 K HA -0.136 4.183 4.320 -0.000 0.000 0.205 44 K C -0.507 175.788 176.600 -0.507 0.000 1.050 44 K CA 1.133 57.242 56.287 -0.298 0.000 0.938 44 K CB -0.209 32.093 32.500 -0.330 0.000 0.718 44 K HN 0.215 nan 8.250 nan 0.000 0.442 45 Y N 0.567 120.739 120.300 -0.213 0.000 2.335 45 Y HA 0.342 4.892 4.550 -0.000 0.000 0.338 45 Y C -0.838 174.932 175.900 -0.216 0.000 0.977 45 Y CA -1.384 56.584 58.100 -0.219 0.000 1.114 45 Y CB 1.690 39.968 38.460 -0.302 0.000 1.182 45 Y HN -0.028 nan 8.280 nan 0.000 0.463 46 D N 1.170 121.578 120.400 0.012 0.000 2.788 46 D HA 0.202 4.842 4.640 -0.000 0.000 0.247 46 D C 0.015 176.316 176.300 0.002 0.000 1.236 46 D CA -0.092 53.902 54.000 -0.010 0.000 0.898 46 D CB 2.021 42.813 40.800 -0.013 0.000 1.401 46 D HN 0.566 nan 8.370 nan 0.000 0.549 47 S N 1.536 117.236 115.700 -0.001 0.000 2.382 47 S HA -0.115 4.354 4.470 -0.000 0.000 0.228 47 S C 1.729 176.288 174.600 -0.068 0.000 1.027 47 S CA 1.306 59.496 58.200 -0.016 0.000 0.991 47 S CB 0.189 63.391 63.200 0.004 0.000 0.823 47 S HN 0.564 nan 8.310 nan 0.000 0.469 48 T N 0.427 114.911 114.554 -0.117 0.000 2.901 48 T HA 0.053 4.403 4.350 -0.000 0.000 0.252 48 T C 1.176 175.607 174.700 -0.449 0.000 1.035 48 T CA 0.697 62.612 62.100 -0.308 0.000 1.142 48 T CB -0.147 68.474 68.868 -0.411 0.000 0.869 48 T HN 0.464 nan 8.240 nan 0.000 0.442 49 H N 0.352 119.380 119.070 -0.071 0.000 2.594 49 H HA 0.450 5.006 4.556 -0.000 0.000 0.279 49 H C 1.345 176.604 175.328 -0.114 0.000 1.042 49 H CA 0.451 56.431 56.048 -0.114 0.000 1.177 49 H CB 0.194 29.879 29.762 -0.127 0.000 1.524 49 H HN 0.500 nan 8.280 nan 0.000 0.537 50 G N 1.706 110.495 108.800 -0.018 0.000 2.795 50 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.664 50 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.664 50 G C -0.411 174.471 174.900 -0.031 0.000 1.381 50 G CA -0.890 44.194 45.100 -0.027 0.000 0.853 50 G HN 0.302 nan 8.290 nan 0.000 0.545 51 R N -0.651 119.832 120.500 -0.028 0.000 2.640 51 R HA 0.169 4.509 4.340 -0.000 0.000 0.270 51 R C 0.388 176.618 176.300 -0.117 0.000 1.024 51 R CA -0.144 55.912 56.100 -0.074 0.000 1.085 51 R CB 0.311 30.575 30.300 -0.059 0.000 0.963 51 R HN 0.585 nan 8.270 nan 0.000 0.426 52 Y N 2.708 122.834 120.300 -0.289 0.000 2.632 52 Y HA -0.079 4.471 4.550 -0.000 0.000 0.329 52 Y C -0.040 175.768 175.900 -0.155 0.000 1.174 52 Y CA 0.212 58.137 58.100 -0.292 0.000 1.469 52 Y CB 0.527 38.719 38.460 -0.446 0.000 1.242 52 Y HN 0.195 nan 8.280 nan 0.000 0.540 53 K N 6.026 125.923 120.400 -0.837 0.000 2.150 53 K HA 0.468 4.788 4.320 -0.000 0.000 0.261 53 K C 0.155 176.323 176.600 -0.721 0.000 1.127 53 K CA 0.425 56.367 56.287 -0.574 0.000 0.989 53 K CB -0.054 32.229 32.500 -0.363 0.000 1.475 53 K HN 1.003 nan 8.250 nan 0.000 0.391 54 G N 0.356 108.903 108.800 -0.422 0.000 2.350 54 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.276 54 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.276 54 G C -1.157 173.823 174.900 0.134 0.000 1.313 54 G CA -0.663 44.363 45.100 -0.124 0.000 0.903 54 G HN 0.293 nan 8.290 nan 0.000 0.490 55 T N -2.112 112.595 114.554 0.255 0.000 2.855 55 T HA 0.748 5.098 4.350 -0.000 0.000 0.281 55 T C -0.684 174.161 174.700 0.241 0.000 1.007 55 T CA -0.704 61.513 62.100 0.195 0.000 1.009 55 T CB 1.898 70.832 68.868 0.110 0.000 0.983 55 T HN 1.382 nan 8.240 nan 0.000 0.455 56 V N 2.596 122.616 119.914 0.176 0.000 2.569 56 V HA 0.630 4.750 4.120 -0.000 0.000 0.301 56 V C -0.865 175.296 176.094 0.112 0.000 1.044 56 V CA -0.782 61.607 62.300 0.150 0.000 0.874 56 V CB 1.478 33.427 31.823 0.210 0.000 1.002 56 V HN 0.985 nan 8.190 nan 0.000 0.424 57 E N 2.146 122.394 120.200 0.080 0.000 2.408 57 E HA 0.485 4.835 4.350 -0.000 0.000 0.275 57 E C -1.307 175.341 176.600 0.079 0.000 0.935 57 E CA -0.830 55.608 56.400 0.064 0.000 0.775 57 E CB 2.952 32.655 29.700 0.004 0.000 1.277 57 E HN 1.014 nan 8.360 nan 0.000 0.455 58 H N -0.903 118.187 119.070 0.034 0.000 2.457 58 H HA 0.700 5.256 4.556 -0.000 0.000 0.335 58 H C -0.760 174.572 175.328 0.006 0.000 1.115 58 H CA -0.726 55.329 56.048 0.012 0.000 1.219 58 H CB 1.853 31.631 29.762 0.027 0.000 1.471 58 H HN 0.201 nan 8.280 nan 0.000 0.491 59 K N 2.868 123.269 120.400 0.002 0.000 2.615 59 K HA 0.176 4.496 4.320 -0.000 0.000 0.249 59 K C -0.775 175.840 176.600 0.024 0.000 0.977 59 K CA -0.769 55.492 56.287 -0.042 0.000 0.833 59 K CB 0.566 33.032 32.500 -0.058 0.000 1.208 59 K HN 0.925 nan 8.250 nan 0.000 0.443 60 N N 2.407 121.136 118.700 0.049 0.000 2.735 60 N HA -0.197 4.542 4.740 -0.000 0.000 0.248 60 N C 0.390 175.923 175.510 0.039 0.000 1.083 60 N CA 1.589 54.663 53.050 0.040 0.000 0.703 60 N CB -1.365 37.129 38.487 0.012 0.000 1.005 60 N HN 1.106 nan 8.380 nan 0.000 0.550 61 G N -1.130 107.713 108.800 0.072 0.000 2.143 61 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.248 61 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.248 61 G C 0.049 174.936 174.900 -0.022 0.000 0.991 61 G CA 0.607 45.722 45.100 0.025 0.000 0.689 61 G HN 0.608 nan 8.290 nan 0.000 0.522 62 R N -1.034 119.461 120.500 -0.008 0.000 2.778 62 R HA 0.673 5.013 4.340 -0.000 0.000 0.277 62 R C -0.486 175.784 176.300 -0.049 0.000 0.977 62 R CA -1.092 54.968 56.100 -0.067 0.000 0.950 62 R CB 1.763 32.021 30.300 -0.071 0.000 1.165 62 R HN 0.212 nan 8.270 nan 0.000 0.474 63 L N 2.391 123.540 121.223 -0.124 0.000 2.290 63 L HA 0.318 4.658 4.340 -0.000 0.000 0.284 63 L C -1.053 175.742 176.870 -0.124 0.000 1.078 63 L CA -0.128 54.633 54.840 -0.131 0.000 0.815 63 L CB 1.495 43.395 42.059 -0.265 0.000 1.162 63 L HN 0.297 nan 8.230 nan 0.000 0.435 64 V N 6.244 126.115 119.914 -0.071 0.000 2.350 64 V HA 0.471 4.591 4.120 -0.000 0.000 0.285 64 V C -0.442 175.626 176.094 -0.045 0.000 1.014 64 V CA -0.633 61.631 62.300 -0.059 0.000 0.831 64 V CB 1.522 33.327 31.823 -0.030 0.000 1.000 64 V HN 0.534 nan 8.190 nan 0.000 0.433 65 V N 3.794 123.667 119.914 -0.069 0.000 2.378 65 V HA 0.452 4.572 4.120 -0.000 0.000 0.288 65 V C 0.002 176.131 176.094 0.059 0.000 1.016 65 V CA -0.660 61.623 62.300 -0.028 0.000 0.840 65 V CB 1.359 33.065 31.823 -0.194 0.000 0.994 65 V HN 0.954 nan 8.190 nan 0.000 0.431 66 D N 4.608 125.095 120.400 0.144 0.000 2.686 66 D HA -0.207 4.433 4.640 -0.000 0.000 0.235 66 D C 0.911 177.246 176.300 0.059 0.000 1.160 66 D CA 1.161 55.236 54.000 0.126 0.000 0.645 66 D CB -0.869 40.027 40.800 0.159 0.000 1.039 66 D HN 0.864 nan 8.370 nan 0.000 0.423 67 N N -2.181 116.542 118.700 0.038 0.000 2.900 67 N HA -0.228 4.512 4.740 -0.000 0.000 0.240 67 N C 0.056 175.563 175.510 -0.004 0.000 0.953 67 N CA 0.912 53.969 53.050 0.013 0.000 0.950 67 N CB -1.104 37.391 38.487 0.014 0.000 1.102 67 N HN 0.495 nan 8.380 nan 0.000 0.593 68 L N 1.763 122.980 121.223 -0.010 0.000 2.265 68 L HA 0.253 4.592 4.340 -0.000 0.000 0.288 68 L C 0.679 177.514 176.870 -0.059 0.000 1.058 68 L CA -0.181 54.639 54.840 -0.033 0.000 0.809 68 L CB 0.859 42.898 42.059 -0.034 0.000 1.179 68 L HN -0.053 nan 8.230 nan 0.000 0.429 69 E N 4.537 124.701 120.200 -0.060 0.000 2.259 69 E HA 0.439 4.788 4.350 -0.000 0.000 0.281 69 E C -0.794 175.743 176.600 -0.104 0.000 1.027 69 E CA -0.263 56.091 56.400 -0.076 0.000 0.838 69 E CB 1.735 31.401 29.700 -0.057 0.000 1.066 69 E HN 0.432 nan 8.360 nan 0.000 0.401 70 I N 3.045 123.529 120.570 -0.143 0.000 2.418 70 I HA 0.163 4.333 4.170 -0.000 0.000 0.287 70 I C 0.230 176.206 176.117 -0.234 0.000 1.008 70 I CA -0.608 60.579 61.300 -0.188 0.000 1.104 70 I CB 1.375 39.234 38.000 -0.235 0.000 1.264 70 I HN 0.369 nan 8.210 nan 0.000 0.438 71 N N 4.507 123.040 118.700 -0.277 0.000 2.492 71 N HA 0.218 4.958 4.740 -0.000 0.000 0.260 71 N C -0.906 174.247 175.510 -0.595 0.000 1.215 71 N CA -0.018 52.778 53.050 -0.423 0.000 0.923 71 N CB 1.622 39.790 38.487 -0.532 0.000 1.092 71 N HN 0.197 nan 8.380 nan 0.000 0.448 72 V N 3.979 123.571 119.914 -0.536 0.000 2.448 72 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 72 V C -0.558 175.290 176.094 -0.410 0.000 1.025 72 V CA -0.553 61.477 62.300 -0.450 0.000 0.859 72 V CB 0.691 32.360 31.823 -0.256 0.000 0.988 72 V HN 0.419 nan 8.190 nan 0.000 0.431 73 F N 2.622 122.494 119.950 -0.131 0.000 2.541 73 F HA 0.745 5.272 4.527 -0.000 0.000 0.331 73 F C 0.439 176.162 175.800 -0.128 0.000 1.057 73 F CA -0.895 57.011 58.000 -0.157 0.000 0.975 73 F CB 1.538 40.383 39.000 -0.258 0.000 1.246 73 F HN 0.348 nan 8.300 nan 0.000 0.484 77 E N 1.955 122.117 120.200 -0.062 0.000 2.151 77 E HA 0.211 4.561 4.350 -0.000 0.000 0.275 77 E C -2.328 174.098 176.600 -0.289 0.000 0.936 77 E CA -2.044 54.267 56.400 -0.149 0.000 0.777 77 E CB 1.586 31.226 29.700 -0.100 0.000 1.108 77 E HN -0.096 nan 8.360 nan 0.000 0.401 78 P HA -0.252 nan 4.420 nan 0.000 0.216 78 P C 1.130 178.211 177.300 -0.365 0.000 1.154 78 P CA 1.927 64.651 63.100 -0.627 0.000 0.865 78 P CB 0.196 31.200 31.700 -1.159 0.000 0.789 79 K N -0.226 120.003 120.400 -0.284 0.000 2.504 79 K HA -0.070 4.250 4.320 -0.000 0.000 0.195 79 K C 1.237 177.737 176.600 -0.167 0.000 1.036 79 K CA 1.213 57.400 56.287 -0.166 0.000 0.984 79 K CB -0.321 32.107 32.500 -0.121 0.000 0.788 79 K HN 0.212 nan 8.250 nan 0.000 0.488 80 E N 0.847 120.916 120.200 -0.218 0.000 2.489 80 E HA 0.176 4.526 4.350 -0.000 0.000 0.204 80 E C -0.087 176.298 176.600 -0.358 0.000 1.006 80 E CA -0.292 55.969 56.400 -0.231 0.000 0.936 80 E CB 0.362 29.952 29.700 -0.183 0.000 1.002 80 E HN 0.286 nan 8.360 nan 0.000 0.488 81 I N 3.441 123.726 120.570 -0.475 0.000 2.533 81 I HA 0.033 4.203 4.170 -0.000 0.000 0.284 81 I C -2.075 173.481 176.117 -0.935 0.000 1.109 81 I CA -1.811 58.985 61.300 -0.840 0.000 1.412 81 I CB 0.405 37.736 38.000 -1.116 0.000 1.396 81 I HN -0.256 nan 8.210 nan 0.000 0.543 82 P HA 0.005 nan 4.420 nan 0.000 0.232 82 P C 0.244 177.281 177.300 -0.438 0.000 1.738 82 P CA 0.140 62.794 63.100 -0.742 0.000 0.948 82 P CB -0.310 30.899 31.700 -0.818 0.000 1.943 83 W N 0.754 121.982 121.300 -0.119 0.000 2.350 83 W HA -0.227 4.433 4.660 -0.000 0.000 0.289 83 W C 2.435 178.988 176.519 0.058 0.000 1.215 83 W CA 1.067 58.445 57.345 0.055 0.000 1.236 83 W CB -0.951 28.555 29.460 0.077 0.000 1.130 83 W HN 0.200 nan 8.180 nan 0.000 0.541 84 S N -0.005 115.820 115.700 0.208 0.000 2.400 84 S HA -0.273 4.197 4.470 -0.000 0.000 0.232 84 S C 1.802 176.471 174.600 0.115 0.000 1.025 84 S CA 1.563 59.842 58.200 0.131 0.000 0.993 84 S CB -1.188 62.049 63.200 0.063 0.000 0.808 84 S HN 0.299 nan 8.310 nan 0.000 0.478 85 S N 1.329 117.091 115.700 0.103 0.000 2.515 85 S HA 0.050 4.520 4.470 -0.000 0.000 0.231 85 S C 1.279 175.984 174.600 0.174 0.000 0.987 85 S CA 0.406 58.675 58.200 0.115 0.000 0.936 85 S CB -0.527 62.729 63.200 0.093 0.000 0.766 85 S HN 0.968 nan 8.310 nan 0.000 0.528 86 V N -2.986 117.071 119.914 0.239 0.000 3.006 86 V HA 0.778 4.898 4.120 -0.000 0.000 0.357 86 V C 1.049 177.240 176.094 0.162 0.000 1.377 86 V CA -0.274 62.154 62.300 0.214 0.000 1.198 86 V CB -0.733 31.260 31.823 0.283 0.000 1.216 86 V HN 0.642 nan 8.190 nan 0.000 0.520 87 G N 1.140 110.023 108.800 0.138 0.000 2.132 87 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.228 87 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.228 87 G C 0.096 175.058 174.900 0.105 0.000 1.000 87 G CA -0.024 45.135 45.100 0.097 0.000 0.693 87 G HN 0.840 nan 8.290 nan 0.000 0.515 88 N N -1.134 117.656 118.700 0.149 0.000 2.681 88 N HA -0.117 4.623 4.740 -0.000 0.000 0.259 88 N C -1.885 173.681 175.510 0.094 0.000 1.066 88 N CA 1.433 54.567 53.050 0.140 0.000 0.717 88 N CB -0.824 37.733 38.487 0.118 0.000 0.885 88 N HN 0.612 nan 8.380 nan 0.000 0.547 89 P HA 0.131 nan 4.420 nan 0.000 0.277 89 P C 0.113 177.426 177.300 0.023 0.000 1.271 89 P CA -0.294 62.797 63.100 -0.015 0.000 0.795 89 P CB 0.497 32.144 31.700 -0.089 0.000 1.101 90 Y N -0.832 119.352 120.300 -0.193 0.000 2.497 90 Y HA 0.131 4.681 4.550 -0.000 0.000 0.334 90 Y C 0.796 176.473 175.900 -0.371 0.000 1.199 90 Y CA -0.293 57.675 58.100 -0.219 0.000 1.425 90 Y CB -0.018 38.350 38.460 -0.153 0.000 1.291 90 Y HN -0.046 nan 8.280 nan 0.000 0.562 91 V N 4.506 124.226 119.914 -0.323 0.000 2.384 91 V HA 0.268 4.388 4.120 -0.000 0.000 0.287 91 V C -0.508 175.390 176.094 -0.326 0.000 1.020 91 V CA -1.048 60.928 62.300 -0.541 0.000 0.850 91 V CB 1.662 32.910 31.823 -0.959 0.000 0.987 91 V HN 0.452 nan 8.190 nan 0.000 0.436 92 V N 4.324 124.104 119.914 -0.224 0.000 2.389 92 V HA 0.253 4.373 4.120 -0.000 0.000 0.264 92 V C 0.308 176.367 176.094 -0.059 0.000 1.049 92 V CA -0.376 61.867 62.300 -0.095 0.000 0.932 92 V CB 1.235 33.040 31.823 -0.030 0.000 1.011 92 V HN 0.916 nan 8.190 nan 0.000 0.475 93 E N 5.025 125.207 120.200 -0.030 0.000 1.963 93 E HA 0.497 4.847 4.350 -0.000 0.000 0.274 93 E C 0.344 177.038 176.600 0.156 0.000 1.061 93 E CA -0.176 56.270 56.400 0.076 0.000 0.847 93 E CB 0.873 30.640 29.700 0.112 0.000 1.083 93 E HN 0.687 nan 8.360 nan 0.000 0.402 94 A N 3.543 126.473 122.820 0.184 0.000 2.676 94 A HA 0.150 4.469 4.320 -0.000 0.000 0.297 94 A C 1.200 178.897 177.584 0.189 0.000 1.132 94 A CA 0.220 52.364 52.037 0.178 0.000 0.972 94 A CB -0.261 18.838 19.000 0.165 0.000 1.197 94 A HN 0.584 nan 8.150 nan 0.000 0.524 95 T N -4.692 109.997 114.554 0.225 0.000 3.044 95 T HA 0.339 4.689 4.350 -0.000 0.000 0.255 95 T C 1.629 176.401 174.700 0.121 0.000 1.073 95 T CA 1.234 63.459 62.100 0.209 0.000 1.125 95 T CB -0.097 68.950 68.868 0.298 0.000 0.908 95 T HN 1.641 nan 8.240 nan 0.000 0.480 96 G N 0.363 109.227 108.800 0.107 0.000 2.162 96 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.260 96 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.260 96 G C 0.790 175.683 174.900 -0.012 0.000 0.976 96 G CA 0.420 45.550 45.100 0.049 0.000 0.655 96 G HN 0.655 nan 8.290 nan 0.000 0.533 97 V N -1.451 118.424 119.914 -0.066 0.000 3.379 97 V HA 0.292 4.412 4.120 -0.000 0.000 0.249 97 V C 0.629 176.448 176.094 -0.459 0.000 1.184 97 V CA 0.869 62.977 62.300 -0.319 0.000 1.106 97 V CB 0.024 31.539 31.823 -0.513 0.000 0.826 97 V HN 0.314 nan 8.190 nan 0.000 0.465 98 Y N 0.399 120.769 120.300 0.116 0.000 2.842 98 Y HA 0.543 5.093 4.550 -0.000 0.000 0.334 98 Y C 0.679 176.646 175.900 0.111 0.000 1.019 98 Y CA -0.454 57.715 58.100 0.114 0.000 1.258 98 Y CB 0.667 39.216 38.460 0.148 0.000 1.106 98 Y HN -0.012 nan 8.280 nan 0.000 0.545 99 L N 0.319 121.641 121.223 0.164 0.000 2.500 99 L HA 0.114 4.454 4.340 -0.000 0.000 0.219 99 L C 1.130 178.067 176.870 0.111 0.000 1.057 99 L CA 0.067 54.979 54.840 0.121 0.000 0.854 99 L CB 0.122 42.223 42.059 0.069 0.000 1.078 99 L HN 0.455 nan 8.230 nan 0.000 0.480 100 S N -0.379 115.385 115.700 0.107 0.000 2.614 100 S HA 0.225 4.695 4.470 -0.000 0.000 0.265 100 S C 1.298 175.956 174.600 0.096 0.000 1.303 100 S CA -0.599 57.653 58.200 0.087 0.000 1.000 100 S CB 1.160 64.404 63.200 0.074 0.000 0.935 100 S HN 0.135 nan 8.310 nan 0.000 0.551 101 I N 0.824 121.439 120.570 0.074 0.000 2.151 101 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 101 I C 2.846 179.006 176.117 0.071 0.000 1.080 101 I CA 2.145 63.486 61.300 0.069 0.000 1.339 101 I CB -0.444 37.586 38.000 0.051 0.000 1.039 101 I HN 0.912 nan 8.210 nan 0.000 0.409 102 E N 1.076 121.316 120.200 0.066 0.000 2.031 102 E HA -0.256 4.093 4.350 -0.000 0.000 0.193 102 E C 2.275 178.921 176.600 0.077 0.000 0.994 102 E CA 1.443 57.879 56.400 0.061 0.000 0.800 102 E CB -0.071 29.661 29.700 0.054 0.000 0.752 102 E HN 0.484 nan 8.360 nan 0.000 0.447 103 A N 1.164 124.055 122.820 0.117 0.000 1.877 103 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 103 A C 2.403 180.073 177.584 0.143 0.000 1.186 103 A CA 1.918 54.066 52.037 0.184 0.000 0.620 103 A CB -0.844 18.335 19.000 0.298 0.000 0.822 103 A HN 0.425 nan 8.150 nan 0.000 0.443 104 A N -0.835 122.091 122.820 0.177 0.000 1.969 104 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 104 A C 2.313 179.998 177.584 0.168 0.000 1.169 104 A CA 1.761 53.928 52.037 0.218 0.000 0.635 104 A CB -0.741 18.384 19.000 0.210 0.000 0.810 104 A HN 0.420 nan 8.150 nan 0.000 0.445 105 S N -0.225 115.531 115.700 0.093 0.000 2.469 105 S HA -0.057 4.413 4.470 -0.000 0.000 0.238 105 S C 1.961 176.579 174.600 0.030 0.000 0.998 105 S CA 0.791 59.030 58.200 0.065 0.000 0.957 105 S CB -0.506 62.722 63.200 0.046 0.000 0.764 105 S HN 0.797 nan 8.310 nan 0.000 0.514 106 G N 1.607 110.380 108.800 -0.046 0.000 2.503 106 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.221 106 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.221 106 G C 1.154 175.993 174.900 -0.102 0.000 1.131 106 G CA 0.916 45.935 45.100 -0.136 0.000 0.756 106 G HN 0.554 nan 8.290 nan 0.000 0.572 107 H N 0.244 119.357 119.070 0.072 0.000 2.389 107 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 107 H C 2.732 178.149 175.328 0.148 0.000 1.081 107 H CA 1.063 57.230 56.048 0.199 0.000 1.345 107 H CB -0.036 29.803 29.762 0.128 0.000 1.393 107 H HN 0.237 nan 8.280 nan 0.000 0.520 108 I N 0.973 121.647 120.570 0.175 0.000 2.179 108 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 108 I C 2.458 178.632 176.117 0.094 0.000 1.088 108 I CA 0.802 62.163 61.300 0.102 0.000 1.357 108 I CB -1.305 36.730 38.000 0.058 0.000 1.051 108 I HN 0.072 nan 8.210 nan 0.000 0.409 109 S N 1.472 117.214 115.700 0.069 0.000 2.372 109 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 109 S C 1.883 176.520 174.600 0.061 0.000 1.044 109 S CA 2.060 60.286 58.200 0.043 0.000 1.050 109 S CB -0.574 62.631 63.200 0.009 0.000 0.901 109 S HN 0.684 nan 8.310 nan 0.000 0.447 110 S N -0.063 115.698 115.700 0.102 0.000 2.631 110 S HA 0.469 4.939 4.470 -0.000 0.000 0.217 110 S C 1.242 175.972 174.600 0.216 0.000 0.958 110 S CA 0.509 58.773 58.200 0.107 0.000 0.920 110 S CB 0.381 63.602 63.200 0.035 0.000 0.776 110 S HN 0.823 nan 8.310 nan 0.000 0.517 111 G N 0.260 109.191 108.800 0.218 0.000 2.229 111 G HA2 0.035 3.995 3.960 -0.000 0.000 0.189 111 G HA3 0.035 3.995 3.960 -0.000 0.000 0.189 111 G C 0.231 175.228 174.900 0.162 0.000 1.000 111 G CA -0.344 44.871 45.100 0.191 0.000 0.663 111 G HN 1.115 nan 8.290 nan 0.000 0.493 112 A N 0.260 123.156 122.820 0.126 0.000 2.540 112 A HA 0.614 4.934 4.320 -0.000 0.000 0.239 112 A C 1.294 178.869 177.584 -0.014 0.000 1.061 112 A CA 1.282 53.271 52.037 -0.080 0.000 0.758 112 A CB 0.174 19.048 19.000 -0.211 0.000 0.991 112 A HN 0.470 nan 8.150 nan 0.000 0.502 113 R N 0.341 120.840 120.500 -0.001 0.000 2.100 113 R HA 0.054 4.394 4.340 -0.000 0.000 0.220 113 R C 0.245 176.470 176.300 -0.126 0.000 1.091 113 R CA 0.926 57.039 56.100 0.021 0.000 0.986 113 R CB 0.097 30.505 30.300 0.181 0.000 0.888 113 R HN 0.742 nan 8.270 nan 0.000 0.444 114 R N -0.441 119.866 120.500 -0.322 0.000 2.774 114 R HA 0.426 4.766 4.340 -0.000 0.000 0.272 114 R C -1.379 174.718 176.300 -0.338 0.000 1.000 114 R CA -0.849 54.998 56.100 -0.423 0.000 0.906 114 R CB 2.062 31.841 30.300 -0.867 0.000 1.227 114 R HN -0.173 nan 8.270 nan 0.000 0.468 115 V N 2.574 122.356 119.914 -0.221 0.000 2.588 115 V HA 0.473 4.593 4.120 -0.000 0.000 0.304 115 V C -0.470 175.551 176.094 -0.121 0.000 1.042 115 V CA -0.817 61.380 62.300 -0.172 0.000 0.877 115 V CB 1.941 33.724 31.823 -0.068 0.000 0.996 115 V HN 0.515 nan 8.190 nan 0.000 0.425 116 I N 4.904 125.407 120.570 -0.111 0.000 2.328 116 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 116 I C 0.013 176.132 176.117 0.002 0.000 1.012 116 I CA -0.238 61.030 61.300 -0.053 0.000 1.195 116 I CB 1.726 39.691 38.000 -0.060 0.000 1.350 116 I HN 0.300 nan 8.210 nan 0.000 0.464 117 V N 5.198 125.140 119.914 0.047 0.000 2.455 117 V HA 0.119 4.239 4.120 -0.000 0.000 0.273 117 V C 1.183 177.356 176.094 0.132 0.000 1.045 117 V CA -0.335 62.023 62.300 0.098 0.000 0.976 117 V CB 0.946 32.834 31.823 0.108 0.000 0.993 117 V HN 0.886 nan 8.190 nan 0.000 0.475 118 T N 1.651 116.308 114.554 0.172 0.000 3.535 118 T HA 0.633 4.983 4.350 -0.000 0.000 0.238 118 T C 0.102 174.964 174.700 0.271 0.000 0.909 118 T CA 0.346 62.627 62.100 0.303 0.000 0.928 118 T CB -0.271 68.789 68.868 0.320 0.000 1.134 118 T HN 1.053 nan 8.240 nan 0.000 0.627 119 A N 0.939 123.878 122.820 0.199 0.000 2.566 119 A HA 0.749 5.069 4.320 -0.000 0.000 0.290 119 A C -3.192 174.454 177.584 0.104 0.000 1.071 119 A CA -1.814 50.287 52.037 0.107 0.000 0.658 119 A CB 0.435 19.470 19.000 0.058 0.000 1.285 119 A HN 0.196 nan 8.150 nan 0.000 0.427 120 P HA 0.259 nan 4.420 nan 0.000 0.266 120 P C -0.337 176.994 177.300 0.053 0.000 1.195 120 P CA 0.411 63.544 63.100 0.055 0.000 0.768 120 P CB 0.872 32.590 31.700 0.030 0.000 0.838 121 S N 2.681 118.413 115.700 0.053 0.000 2.536 121 S HA 0.519 4.989 4.470 -0.000 0.000 0.298 121 S C -1.563 173.061 174.600 0.040 0.000 1.083 121 S CA -1.894 56.338 58.200 0.053 0.000 0.995 121 S CB 0.701 63.939 63.200 0.063 0.000 1.058 121 S HN 0.248 nan 8.310 nan 0.000 0.488 122 P HA -0.025 nan 4.420 nan 0.000 0.219 122 P C 0.104 177.421 177.300 0.029 0.000 1.146 122 P CA 1.378 64.494 63.100 0.028 0.000 0.808 122 P CB 0.030 31.745 31.700 0.026 0.000 0.779 123 D N -2.097 118.324 120.400 0.036 0.000 2.335 123 D HA 0.166 4.806 4.640 -0.000 0.000 0.284 123 D C 0.672 176.995 176.300 0.039 0.000 1.096 123 D CA -0.154 53.866 54.000 0.034 0.000 0.844 123 D CB -0.819 40.000 40.800 0.032 0.000 1.454 123 D HN 0.068 nan 8.370 nan 0.000 0.526 124 A N 1.509 124.358 122.820 0.048 0.000 2.462 124 A HA 0.507 4.826 4.320 -0.000 0.000 0.243 124 A C -2.317 175.299 177.584 0.053 0.000 1.076 124 A CA -0.813 51.256 52.037 0.053 0.000 0.773 124 A CB -0.234 18.803 19.000 0.061 0.000 1.010 124 A HN 0.001 nan 8.150 nan 0.000 0.493 125 P HA 0.113 nan 4.420 nan 0.000 0.267 125 P C -0.349 176.988 177.300 0.063 0.000 1.205 125 P CA 0.490 63.627 63.100 0.061 0.000 0.765 125 P CB 0.316 32.064 31.700 0.079 0.000 0.828 126 M N 3.626 123.258 119.600 0.052 0.000 2.180 126 M HA 0.283 4.763 4.480 -0.000 0.000 0.358 126 M C -0.302 176.026 176.300 0.046 0.000 1.233 126 M CA 0.063 55.392 55.300 0.049 0.000 1.114 126 M CB 0.293 32.917 32.600 0.040 0.000 1.594 126 M HN 0.162 nan 8.290 nan 0.000 0.467 127 L N 4.236 125.482 121.223 0.038 0.000 2.406 127 L HA 0.598 4.938 4.340 -0.000 0.000 0.272 127 L C -1.111 175.755 176.870 -0.007 0.000 0.980 127 L CA -0.880 53.974 54.840 0.023 0.000 0.831 127 L CB 1.977 44.057 42.059 0.035 0.000 1.253 127 L HN 0.338 nan 8.230 nan 0.000 0.406 128 V N 4.079 123.981 119.914 -0.021 0.000 2.378 128 V HA 0.363 4.483 4.120 -0.000 0.000 0.288 128 V C 0.406 176.460 176.094 -0.067 0.000 1.016 128 V CA -0.622 61.658 62.300 -0.035 0.000 0.840 128 V CB 1.701 33.514 31.823 -0.016 0.000 0.994 128 V HN 0.666 nan 8.190 nan 0.000 0.431 129 M N 3.355 122.900 119.600 -0.091 0.000 2.260 129 M HA 0.212 4.692 4.480 -0.000 0.000 0.348 129 M C 1.462 177.708 176.300 -0.090 0.000 1.342 129 M CA 1.386 56.612 55.300 -0.123 0.000 1.040 129 M CB -0.478 32.053 32.600 -0.115 0.000 1.810 129 M HN 1.070 nan 8.290 nan 0.000 0.453 130 G N 2.557 111.293 108.800 -0.106 0.000 2.199 130 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.254 130 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.254 130 G C 0.488 175.355 174.900 -0.054 0.000 0.982 130 G CA 0.312 45.371 45.100 -0.068 0.000 0.632 130 G HN 0.551 nan 8.290 nan 0.000 0.529 131 V N 0.299 120.178 119.914 -0.058 0.000 3.054 131 V HA 0.266 4.386 4.120 -0.000 0.000 0.227 131 V C 1.319 177.393 176.094 -0.034 0.000 1.252 131 V CA 1.549 63.827 62.300 -0.037 0.000 1.279 131 V CB 0.442 32.250 31.823 -0.026 0.000 1.118 131 V HN 0.707 nan 8.190 nan 0.000 0.504 132 N N 0.285 118.961 118.700 -0.041 0.000 2.381 132 N HA -0.029 4.711 4.740 -0.000 0.000 0.257 132 N C 1.129 176.627 175.510 -0.020 0.000 1.409 132 N CA 0.481 53.519 53.050 -0.020 0.000 0.836 132 N CB -0.038 38.451 38.487 0.002 0.000 1.384 132 N HN 0.552 nan 8.380 nan 0.000 0.490 133 E N 1.806 121.947 120.200 -0.099 0.000 2.209 133 E HA -0.182 4.167 4.350 -0.000 0.000 0.196 133 E C 0.747 177.374 176.600 0.046 0.000 0.993 133 E CA 0.925 57.240 56.400 -0.141 0.000 0.819 133 E CB -0.224 29.169 29.700 -0.512 0.000 0.745 133 E HN 0.361 nan 8.360 nan 0.000 0.477 134 K N 0.489 120.908 120.400 0.032 0.000 2.360 134 K HA -0.105 4.215 4.320 -0.000 0.000 0.201 134 K C 1.345 178.050 176.600 0.176 0.000 1.046 134 K CA 1.137 57.535 56.287 0.187 0.000 0.945 134 K CB -0.012 32.550 32.500 0.102 0.000 0.750 134 K HN 0.082 nan 8.250 nan 0.000 0.464 135 D N 0.170 120.649 120.400 0.133 0.000 2.263 135 D HA -0.156 4.484 4.640 -0.000 0.000 0.208 135 D C 0.228 176.622 176.300 0.157 0.000 0.971 135 D CA 0.680 54.747 54.000 0.111 0.000 0.867 135 D CB -0.254 40.597 40.800 0.085 0.000 0.929 135 D HN 0.141 nan 8.370 nan 0.000 0.492 136 Y N 1.710 122.082 120.300 0.120 0.000 2.632 136 Y HA 0.095 4.645 4.550 -0.000 0.000 0.329 136 Y C 0.036 175.973 175.900 0.061 0.000 1.174 136 Y CA -0.356 57.810 58.100 0.111 0.000 1.469 136 Y CB 0.120 38.701 38.460 0.202 0.000 1.242 136 Y HN -0.255 nan 8.280 nan 0.000 0.540 137 N N 8.559 126.930 118.700 -0.550 0.000 2.626 137 N HA 0.337 5.076 4.740 -0.000 0.000 0.249 137 N C -2.463 172.588 175.510 -0.765 0.000 1.021 137 N CA -2.542 50.204 53.050 -0.507 0.000 0.886 137 N CB 1.587 39.941 38.487 -0.222 0.000 1.149 137 N HN 0.305 nan 8.380 nan 0.000 0.517 138 P HA 0.045 nan 4.420 nan 0.000 0.222 138 P C 1.194 178.336 177.300 -0.264 0.000 1.147 138 P CA 0.682 63.423 63.100 -0.598 0.000 0.790 138 P CB 0.193 31.702 31.700 -0.318 0.000 0.780 139 G N -0.014 108.653 108.800 -0.223 0.000 2.471 139 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 139 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 139 G C 1.329 176.167 174.900 -0.102 0.000 1.125 139 G CA 1.137 46.160 45.100 -0.129 0.000 0.775 139 G HN 0.466 nan 8.290 nan 0.000 0.548 140 S N -1.693 113.933 115.700 -0.124 0.000 2.728 140 S HA 0.399 4.869 4.470 -0.000 0.000 0.257 140 S C 0.521 175.088 174.600 -0.056 0.000 1.060 140 S CA -0.434 57.721 58.200 -0.076 0.000 1.126 140 S CB 0.215 63.376 63.200 -0.064 0.000 1.099 140 S HN 0.107 nan 8.310 nan 0.000 0.617 141 M N 3.081 122.634 119.600 -0.079 0.000 2.023 141 M HA 0.341 4.821 4.480 -0.000 0.000 0.325 141 M C 0.507 176.845 176.300 0.062 0.000 0.963 141 M CA -0.285 55.021 55.300 0.009 0.000 0.928 141 M CB 1.658 34.294 32.600 0.060 0.000 1.429 141 M HN 0.347 nan 8.290 nan 0.000 0.404 142 T N -1.149 113.425 114.554 0.033 0.000 3.037 142 T HA 0.229 4.578 4.350 -0.000 0.000 0.251 142 T C 0.494 175.195 174.700 0.000 0.000 1.079 142 T CA 0.038 62.144 62.100 0.010 0.000 1.067 142 T CB 0.241 69.107 68.868 -0.004 0.000 0.948 142 T HN 0.391 nan 8.240 nan 0.000 0.496 143 V N 3.075 123.008 119.914 0.031 0.000 2.443 143 V HA 0.696 4.816 4.120 -0.000 0.000 0.293 143 V C -0.286 175.839 176.094 0.051 0.000 1.021 143 V CA -1.030 61.289 62.300 0.031 0.000 0.848 143 V CB 1.559 33.411 31.823 0.049 0.000 0.998 143 V HN 0.448 nan 8.190 nan 0.000 0.424 144 V N 1.937 121.872 119.914 0.035 0.000 3.074 144 V HA 0.915 5.035 4.120 -0.000 0.000 0.314 144 V C -0.252 175.866 176.094 0.041 0.000 1.117 144 V CA -0.636 61.693 62.300 0.049 0.000 1.014 144 V CB 2.240 34.091 31.823 0.046 0.000 1.057 144 V HN 0.759 nan 8.190 nan 0.000 0.438 145 S N 0.941 116.672 115.700 0.052 0.000 2.472 145 S HA 0.400 4.870 4.470 -0.000 0.000 0.303 145 S C 0.355 174.989 174.600 0.057 0.000 1.099 145 S CA -0.547 57.692 58.200 0.065 0.000 1.077 145 S CB 1.179 64.423 63.200 0.073 0.000 1.031 145 S HN 1.006 nan 8.310 nan 0.000 0.487 146 N N 2.776 121.521 118.700 0.075 0.000 2.314 146 N HA 0.256 4.996 4.740 -0.000 0.000 0.200 146 N C 0.555 176.150 175.510 0.140 0.000 1.135 146 N CA 0.555 53.629 53.050 0.040 0.000 0.835 146 N CB -0.138 38.304 38.487 -0.075 0.000 0.989 146 N HN 0.928 nan 8.380 nan 0.000 0.478 147 A N 0.233 123.148 122.820 0.158 0.000 6.365 147 A HA -0.220 4.100 4.320 -0.000 0.000 0.240 147 A C 0.334 178.060 177.584 0.236 0.000 2.238 147 A CA 0.502 52.633 52.037 0.156 0.000 0.699 147 A CB -1.871 17.193 19.000 0.107 0.000 0.959 147 A HN 0.580 nan 8.150 nan 0.000 0.362 151 T N 2.982 117.495 114.554 -0.069 0.000 2.788 151 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 151 T C 1.788 176.458 174.700 -0.051 0.000 1.044 151 T CA 1.196 63.271 62.100 -0.042 0.000 1.139 151 T CB -0.322 68.552 68.868 0.009 0.000 0.867 151 T HN 0.328 nan 8.240 nan 0.000 0.454 152 N N 0.303 118.990 118.700 -0.021 0.000 2.381 152 N HA -0.072 4.668 4.740 -0.000 0.000 0.182 152 N C 2.070 177.528 175.510 -0.087 0.000 1.025 152 N CA 0.668 53.712 53.050 -0.010 0.000 0.888 152 N CB -0.234 38.307 38.487 0.091 0.000 0.965 152 N HN 0.392 nan 8.380 nan 0.000 0.438 153 C N 0.239 119.383 119.300 -0.261 0.000 2.544 153 C HA 0.088 4.548 4.460 -0.000 0.000 0.280 153 C C 2.633 177.522 174.990 -0.168 0.000 1.295 153 C CA 0.086 58.917 59.018 -0.311 0.000 1.702 153 C CB -1.014 26.227 27.740 -0.832 0.000 2.090 153 C HN 0.320 nan 8.230 nan 0.000 0.493 154 L N 1.960 123.082 121.223 -0.170 0.000 2.072 154 L HA 0.188 4.528 4.340 -0.000 0.000 0.205 154 L C 2.630 179.475 176.870 -0.041 0.000 1.079 154 L CA 2.458 57.247 54.840 -0.085 0.000 0.752 154 L CB -1.042 40.971 42.059 -0.077 0.000 0.906 154 L HN 0.370 nan 8.230 nan 0.000 0.436 155 A N 0.170 122.964 122.820 -0.043 0.000 1.858 155 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 155 A C 0.071 177.648 177.584 -0.012 0.000 1.190 155 A CA 1.896 53.919 52.037 -0.024 0.000 0.617 155 A CB -2.069 16.918 19.000 -0.022 0.000 0.827 155 A HN 0.429 nan 8.150 nan 0.000 0.443 156 P HA -0.139 nan 4.420 nan 0.000 0.215 156 P C 1.659 178.961 177.300 0.003 0.000 1.153 156 P CA 0.901 63.998 63.100 -0.004 0.000 0.853 156 P CB -0.075 31.628 31.700 0.003 0.000 0.788 157 L N -0.148 121.083 121.223 0.013 0.000 2.027 157 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 157 L C 2.275 179.165 176.870 0.033 0.000 1.074 157 L CA 2.121 56.977 54.840 0.027 0.000 0.745 157 L CB -1.614 40.487 42.059 0.070 0.000 0.898 157 L HN -0.116 nan 8.230 nan 0.000 0.433 158 A N -0.461 122.379 122.820 0.032 0.000 1.908 158 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 158 A C 2.460 180.085 177.584 0.068 0.000 1.181 158 A CA 2.207 54.271 52.037 0.046 0.000 0.627 158 A CB -0.723 18.285 19.000 0.014 0.000 0.818 158 A HN 0.543 nan 8.150 nan 0.000 0.445 159 K N -0.397 120.028 120.400 0.041 0.000 2.009 159 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 159 K C 1.855 178.478 176.600 0.038 0.000 1.049 159 K CA 1.863 58.179 56.287 0.048 0.000 0.929 159 K CB -0.347 32.162 32.500 0.015 0.000 0.714 159 K HN 0.236 nan 8.250 nan 0.000 0.440 160 V N 1.759 121.674 119.914 0.002 0.000 2.261 160 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 160 V C 2.398 178.473 176.094 -0.032 0.000 1.047 160 V CA 1.543 63.817 62.300 -0.043 0.000 1.015 160 V CB -0.426 31.355 31.823 -0.069 0.000 0.642 160 V HN 0.343 nan 8.190 nan 0.000 0.446 161 I N 0.081 120.685 120.570 0.057 0.000 2.226 161 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 161 I C 2.426 178.653 176.117 0.182 0.000 1.100 161 I CA 2.184 63.597 61.300 0.188 0.000 1.374 161 I CB -1.576 36.544 38.000 0.201 0.000 1.057 161 I HN 0.471 nan 8.210 nan 0.000 0.413 162 H N 1.224 120.323 119.070 0.049 0.000 2.357 162 H HA -0.103 4.453 4.556 -0.000 0.000 0.301 162 H C 2.132 177.451 175.328 -0.016 0.000 1.082 162 H CA 1.933 58.003 56.048 0.037 0.000 1.342 162 H CB 0.085 29.860 29.762 0.022 0.000 1.389 162 H HN 0.352 nan 8.280 nan 0.000 0.511 163 E N -0.497 119.625 120.200 -0.130 0.000 2.077 163 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 163 E C 2.295 178.716 176.600 -0.297 0.000 0.989 163 E CA 1.052 57.321 56.400 -0.218 0.000 0.800 163 E CB 0.052 29.680 29.700 -0.119 0.000 0.746 163 E HN 0.242 nan 8.360 nan 0.000 0.452 164 R N -0.133 120.131 120.500 -0.393 0.000 2.093 164 R HA -0.043 4.297 4.340 -0.000 0.000 0.224 164 R C 1.182 177.010 176.300 -0.787 0.000 1.101 164 R CA 1.392 57.066 56.100 -0.710 0.000 0.979 164 R CB 0.037 29.689 30.300 -1.080 0.000 0.877 164 R HN 0.114 nan 8.270 nan 0.000 0.441 165 F N -1.539 118.359 119.950 -0.086 0.000 2.778 165 F HA 0.478 5.005 4.527 0.000 0.000 0.314 165 F C 0.597 176.358 175.800 -0.065 0.000 1.073 165 F CA 0.133 58.099 58.000 -0.057 0.000 1.218 165 F CB 0.496 39.485 39.000 -0.019 0.000 1.037 165 F HN 0.139 nan 8.300 nan 0.000 0.594 166 G N 2.356 111.165 108.800 0.015 0.000 3.399 166 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.685 166 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.685 166 G C -0.687 174.350 174.900 0.229 0.000 0.952 166 G CA -0.855 44.237 45.100 -0.014 0.000 0.793 166 G HN 0.198 nan 8.290 nan 0.000 0.492 167 I N 3.002 123.851 120.570 0.467 0.000 2.312 167 I HA 0.161 4.331 4.170 -0.000 0.000 0.291 167 I C 1.698 177.939 176.117 0.207 0.000 1.031 167 I CA -0.758 60.712 61.300 0.283 0.000 1.293 167 I CB 1.364 39.487 38.000 0.205 0.000 1.403 167 I HN 0.331 nan 8.210 nan 0.000 0.484 168 V N 5.777 125.779 119.914 0.147 0.000 2.379 168 V HA -0.046 4.074 4.120 -0.000 0.000 0.243 168 V C 0.647 176.788 176.094 0.078 0.000 1.035 168 V CA 1.330 63.694 62.300 0.105 0.000 1.035 168 V CB -0.493 31.382 31.823 0.087 0.000 0.673 168 V HN 0.910 nan 8.190 nan 0.000 0.457 169 E N -1.320 118.932 120.200 0.086 0.000 2.401 169 E HA 0.608 4.957 4.350 -0.000 0.000 0.280 169 E C -0.662 175.992 176.600 0.090 0.000 1.039 169 E CA -0.619 55.823 56.400 0.070 0.000 0.814 169 E CB 1.994 31.731 29.700 0.061 0.000 1.275 169 E HN 0.136 nan 8.360 nan 0.000 0.448 170 G N 0.971 109.811 108.800 0.067 0.000 2.746 170 G HA2 0.568 4.528 3.960 -0.000 0.000 0.297 170 G HA3 0.568 4.528 3.960 -0.000 0.000 0.297 170 G C -1.623 173.305 174.900 0.047 0.000 1.426 170 G CA -0.794 44.345 45.100 0.065 0.000 0.989 170 G HN 0.333 nan 8.290 nan 0.000 0.520 171 L N 2.193 123.445 121.223 0.048 0.000 2.381 171 L HA 0.630 4.970 4.340 -0.000 0.000 0.274 171 L C -0.000 176.879 176.870 0.016 0.000 0.988 171 L CA -0.698 54.161 54.840 0.032 0.000 0.824 171 L CB 2.309 44.395 42.059 0.046 0.000 1.263 171 L HN 0.480 nan 8.230 nan 0.000 0.410 172 M N 2.516 122.119 119.600 0.006 0.000 2.364 172 M HA 0.518 4.998 4.480 -0.000 0.000 0.334 172 M C -1.171 175.131 176.300 0.003 0.000 1.107 172 M CA -0.069 55.232 55.300 0.002 0.000 0.988 172 M CB 1.894 34.492 32.600 -0.003 0.000 1.673 172 M HN 0.513 nan 8.290 nan 0.000 0.441 173 T N 2.401 116.966 114.554 0.019 0.000 2.829 173 T HA 0.393 4.743 4.350 -0.000 0.000 0.280 173 T C -0.700 174.038 174.700 0.062 0.000 0.999 173 T CA -0.366 61.758 62.100 0.040 0.000 0.983 173 T CB 1.607 70.546 68.868 0.117 0.000 0.968 173 T HN 0.707 nan 8.240 nan 0.000 0.446 174 T N 2.497 117.104 114.554 0.088 0.000 2.779 174 T HA 0.503 4.853 4.350 -0.000 0.000 0.280 174 T C -0.530 174.286 174.700 0.194 0.000 0.987 174 T CA -0.521 61.673 62.100 0.157 0.000 0.966 174 T CB 0.393 69.421 68.868 0.268 0.000 0.933 174 T HN 0.320 nan 8.240 nan 0.000 0.442 175 V N 7.457 127.461 119.914 0.150 0.000 2.368 175 V HA 0.348 4.468 4.120 -0.000 0.000 0.266 175 V C 0.185 176.349 176.094 0.117 0.000 1.045 175 V CA -0.627 61.773 62.300 0.166 0.000 0.899 175 V CB 0.419 32.291 31.823 0.082 0.000 1.006 175 V HN 0.798 nan 8.190 nan 0.000 0.470 176 H N 3.630 122.742 119.070 0.070 0.000 2.538 176 H HA 0.650 5.206 4.556 -0.000 0.000 0.353 176 H C 0.089 175.417 175.328 0.001 0.000 1.109 176 H CA -0.298 55.758 56.048 0.015 0.000 1.192 176 H CB 2.108 31.898 29.762 0.047 0.000 1.555 176 H HN 0.727 nan 8.280 nan 0.000 0.518 177 A N 4.096 126.861 122.820 -0.092 0.000 2.507 177 A HA 0.105 4.425 4.320 -0.000 0.000 0.235 177 A C -0.387 177.271 177.584 0.123 0.000 1.070 177 A CA -0.088 51.890 52.037 -0.098 0.000 0.768 177 A CB -0.437 18.413 19.000 -0.251 0.000 1.011 177 A HN 0.631 nan 8.150 nan 0.000 0.502 178 Y N 0.495 120.885 120.300 0.150 0.000 2.357 178 Y HA 0.560 5.110 4.550 -0.000 0.000 0.340 178 Y C 0.718 176.691 175.900 0.122 0.000 1.260 178 Y CA -0.441 57.735 58.100 0.126 0.000 1.425 178 Y CB -0.123 38.391 38.460 0.090 0.000 1.326 178 Y HN 0.836 nan 8.280 nan 0.000 0.580 179 T N -2.638 112.130 114.554 0.356 0.000 2.716 179 T HA 0.670 5.020 4.350 -0.000 0.000 0.286 179 T C 0.759 175.566 174.700 0.178 0.000 1.052 179 T CA -0.615 61.626 62.100 0.235 0.000 1.024 179 T CB 1.122 70.075 68.868 0.142 0.000 1.349 179 T HN 0.926 nan 8.240 nan 0.000 0.525 180 A N 0.410 123.302 122.820 0.120 0.000 2.121 180 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 180 A C 2.209 179.819 177.584 0.042 0.000 1.154 180 A CA 1.839 53.923 52.037 0.079 0.000 0.679 180 A CB -1.550 17.488 19.000 0.063 0.000 0.795 180 A HN 1.114 nan 8.150 nan 0.000 0.458 181 T N -2.576 112.000 114.554 0.038 0.000 3.085 181 T HA 0.080 4.430 4.350 -0.000 0.000 0.263 181 T C 0.909 175.614 174.700 0.008 0.000 1.127 181 T CA 0.349 62.457 62.100 0.015 0.000 1.103 181 T CB -0.134 68.738 68.868 0.007 0.000 0.921 181 T HN 0.579 nan 8.240 nan 0.000 0.510 182 Q N 0.519 120.326 119.800 0.013 0.000 2.171 182 Q HA 0.481 4.821 4.340 -0.000 0.000 0.217 182 Q C -0.437 175.524 176.000 -0.064 0.000 0.995 182 Q CA -0.829 54.960 55.803 -0.022 0.000 0.979 182 Q CB 0.749 29.478 28.738 -0.015 0.000 1.152 182 Q HN 0.084 nan 8.270 nan 0.000 0.525 183 K N 0.573 120.904 120.400 -0.115 0.000 2.318 183 K HA 0.217 4.537 4.320 -0.000 0.000 0.249 183 K C 0.647 177.115 176.600 -0.220 0.000 0.942 183 K CA -0.242 55.973 56.287 -0.120 0.000 0.808 183 K CB 1.745 34.195 32.500 -0.082 0.000 1.189 183 K HN 0.793 nan 8.250 nan 0.000 0.428 184 T N -2.423 112.046 114.554 -0.141 0.000 2.904 184 T HA -0.010 4.340 4.350 -0.000 0.000 0.267 184 T C 1.175 175.814 174.700 -0.102 0.000 1.059 184 T CA 0.693 62.728 62.100 -0.109 0.000 1.137 184 T CB -0.277 68.639 68.868 0.080 0.000 0.879 184 T HN 0.408 nan 8.240 nan 0.000 0.467 185 V N -1.811 118.060 119.914 -0.073 0.000 3.078 185 V HA 0.565 4.685 4.120 -0.000 0.000 0.311 185 V C -1.540 174.518 176.094 -0.060 0.000 1.138 185 V CA -1.645 60.624 62.300 -0.052 0.000 1.007 185 V CB 1.671 33.482 31.823 -0.020 0.000 1.045 185 V HN -0.051 nan 8.190 nan 0.000 0.432 186 D N 2.174 122.544 120.400 -0.051 0.000 2.662 186 D HA 0.446 5.086 4.640 -0.000 0.000 0.237 186 D C 0.442 176.710 176.300 -0.052 0.000 1.154 186 D CA 1.951 55.921 54.000 -0.050 0.000 0.861 186 D CB 0.592 41.365 40.800 -0.044 0.000 1.146 186 D HN 1.185 nan 8.370 nan 0.000 0.518 187 G N 1.803 110.571 108.800 -0.054 0.000 2.788 187 G HA2 0.588 4.548 3.960 -0.000 0.000 0.293 187 G HA3 0.588 4.548 3.960 -0.000 0.000 0.293 187 G C -2.984 171.883 174.900 -0.055 0.000 1.392 187 G CA -1.169 43.899 45.100 -0.053 0.000 0.810 187 G HN 0.163 nan 8.290 nan 0.000 0.508 188 P HA 0.360 nan 4.420 nan 0.000 0.276 188 P C -0.521 176.769 177.300 -0.017 0.000 1.253 188 P CA 0.002 63.073 63.100 -0.050 0.000 0.766 188 P CB 1.534 33.208 31.700 -0.042 0.000 0.845 189 S N 2.879 118.583 115.700 0.008 0.000 2.293 189 S HA 0.178 4.648 4.470 -0.000 0.000 0.154 189 S C 0.868 175.560 174.600 0.153 0.000 1.602 189 S CA -0.649 57.588 58.200 0.061 0.000 1.260 189 S CB -0.171 63.068 63.200 0.064 0.000 1.270 189 S HN 0.180 nan 8.310 nan 0.000 0.416 190 K N 1.558 122.035 120.400 0.129 0.000 2.160 190 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 190 K C 1.346 178.121 176.600 0.292 0.000 1.047 190 K CA 1.360 57.775 56.287 0.214 0.000 0.930 190 K CB 0.009 32.584 32.500 0.125 0.000 0.720 190 K HN 0.431 nan 8.250 nan 0.000 0.450 191 K N -0.020 120.478 120.400 0.163 0.000 2.374 191 K HA 0.007 4.327 4.320 -0.000 0.000 0.196 191 K C -0.353 176.273 176.600 0.044 0.000 1.023 191 K CA 0.187 56.520 56.287 0.078 0.000 1.103 191 K CB 0.558 33.080 32.500 0.035 0.000 0.848 191 K HN -0.013 nan 8.250 nan 0.000 0.528 192 D N -0.944 119.534 120.400 0.130 0.000 2.474 192 D HA 0.029 4.669 4.640 -0.000 0.000 0.234 192 D C -0.050 176.385 176.300 0.225 0.000 1.323 192 D CA -0.436 53.616 54.000 0.087 0.000 0.915 192 D CB -0.076 40.748 40.800 0.039 0.000 1.487 192 D HN -0.153 nan 8.370 nan 0.000 0.524 193 W N 2.387 123.677 121.300 -0.016 0.000 2.335 193 W HA -0.031 4.629 4.660 -0.000 0.000 0.311 193 W C 2.062 178.573 176.519 -0.012 0.000 1.213 193 W CA 0.652 57.989 57.345 -0.013 0.000 1.274 193 W CB -0.603 28.851 29.460 -0.009 0.000 1.148 193 W HN 0.405 nan 8.180 nan 0.000 0.498 194 R N -0.655 119.979 120.500 0.224 0.000 2.105 194 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 194 R C 2.385 178.734 176.300 0.083 0.000 1.135 194 R CA 1.511 57.686 56.100 0.126 0.000 0.967 194 R CB -1.309 29.044 30.300 0.087 0.000 0.861 194 R HN 0.237 nan 8.270 nan 0.000 0.442 195 G N 0.017 108.862 108.800 0.074 0.000 2.625 195 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.214 195 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.214 195 G C 1.266 176.182 174.900 0.028 0.000 1.132 195 G CA 0.619 45.745 45.100 0.042 0.000 0.782 195 G HN 0.451 nan 8.290 nan 0.000 0.538 196 G N 0.061 108.885 108.800 0.041 0.000 2.683 196 G HA2 0.041 4.001 3.960 -0.000 0.000 0.213 196 G HA3 0.041 4.001 3.960 -0.000 0.000 0.213 196 G C 0.966 175.853 174.900 -0.022 0.000 1.142 196 G CA -0.479 44.623 45.100 0.004 0.000 0.793 196 G HN 0.188 nan 8.290 nan 0.000 0.534 197 R N 0.923 121.419 120.500 -0.007 0.000 2.643 197 R HA 0.215 4.555 4.340 -0.000 0.000 0.270 197 R C 0.825 177.088 176.300 -0.062 0.000 1.061 197 R CA -0.315 55.771 56.100 -0.023 0.000 1.107 197 R CB -0.057 30.247 30.300 0.006 0.000 0.999 197 R HN 0.091 nan 8.270 nan 0.000 0.460 198 G N 0.922 109.674 108.800 -0.079 0.000 2.138 198 G HA2 0.084 4.044 3.960 -0.000 0.000 0.256 198 G HA3 0.084 4.044 3.960 -0.000 0.000 0.256 198 G C 1.067 175.839 174.900 -0.214 0.000 1.141 198 G CA 0.339 45.350 45.100 -0.148 0.000 0.967 198 G HN 0.711 nan 8.290 nan 0.000 0.435 199 A N 2.528 125.087 122.820 -0.436 0.000 1.969 199 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 199 A C 1.784 179.182 177.584 -0.310 0.000 1.169 199 A CA 1.706 53.486 52.037 -0.429 0.000 0.635 199 A CB -0.336 18.265 19.000 -0.664 0.000 0.810 199 A HN 0.853 nan 8.150 nan 0.000 0.445 200 H N -1.488 117.532 119.070 -0.082 0.000 2.563 200 H HA 0.174 4.730 4.556 -0.000 0.000 0.264 200 H C 1.754 177.097 175.328 0.025 0.000 0.957 200 H CA 0.700 56.740 56.048 -0.015 0.000 1.173 200 H CB 0.218 29.941 29.762 -0.065 0.000 1.420 200 H HN 0.556 nan 8.280 nan 0.000 0.551 201 Q N 0.027 119.860 119.800 0.056 0.000 2.396 201 Q HA 0.138 4.478 4.340 -0.000 0.000 0.209 201 Q C -0.094 175.933 176.000 0.045 0.000 0.906 201 Q CA 0.136 55.969 55.803 0.049 0.000 0.927 201 Q CB 0.820 29.572 28.738 0.022 0.000 1.069 201 Q HN 0.344 nan 8.270 nan 0.000 0.523 202 N N 0.181 118.910 118.700 0.048 0.000 2.229 202 N HA 0.379 5.119 4.740 -0.000 0.000 0.298 202 N C -1.157 174.400 175.510 0.077 0.000 1.114 202 N CA -0.486 52.594 53.050 0.052 0.000 0.776 202 N CB 2.068 40.579 38.487 0.040 0.000 1.501 202 N HN -0.029 nan 8.380 nan 0.000 0.474 203 I N 2.096 122.708 120.570 0.071 0.000 2.371 203 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 203 I C 0.037 176.245 176.117 0.151 0.000 1.028 203 I CA -0.117 61.243 61.300 0.099 0.000 1.345 203 I CB 0.577 38.588 38.000 0.019 0.000 1.407 203 I HN 0.249 nan 8.210 nan 0.000 0.501 204 I N 8.443 129.137 120.570 0.207 0.000 2.448 204 I HA 0.313 4.483 4.170 -0.000 0.000 0.281 204 I C -2.421 173.817 176.117 0.202 0.000 1.027 204 I CA -2.092 59.314 61.300 0.177 0.000 1.111 204 I CB 1.706 39.772 38.000 0.110 0.000 1.236 204 I HN 0.223 nan 8.210 nan 0.000 0.452 205 P HA 0.059 nan 4.420 nan 0.000 0.265 205 P C -0.555 176.694 177.300 -0.085 0.000 1.193 205 P CA 0.173 63.242 63.100 -0.052 0.000 0.765 205 P CB 0.832 32.523 31.700 -0.015 0.000 0.823 206 S N 1.923 117.516 115.700 -0.178 0.000 2.541 206 S HA 0.530 5.000 4.470 -0.000 0.000 0.271 206 S C -0.790 173.722 174.600 -0.146 0.000 1.133 206 S CA -0.546 57.584 58.200 -0.117 0.000 0.876 206 S CB 0.855 64.007 63.200 -0.080 0.000 1.105 206 S HN 0.202 nan 8.310 nan 0.000 0.470 207 S N 2.253 117.888 115.700 -0.109 0.000 2.562 207 S HA 0.714 5.184 4.470 -0.000 0.000 0.275 207 S C -0.561 173.985 174.600 -0.090 0.000 1.281 207 S CA -0.399 57.741 58.200 -0.101 0.000 1.045 207 S CB 1.196 64.347 63.200 -0.082 0.000 0.962 207 S HN 0.784 nan 8.310 nan 0.000 0.503 208 T N 0.826 115.332 114.554 -0.080 0.000 2.906 208 T HA 0.579 4.929 4.350 -0.000 0.000 0.295 208 T C 0.803 175.476 174.700 -0.046 0.000 1.061 208 T CA -0.811 61.253 62.100 -0.060 0.000 1.000 208 T CB 1.812 70.652 68.868 -0.046 0.000 1.103 208 T HN 0.616 nan 8.240 nan 0.000 0.486 209 G N -0.300 108.479 108.800 -0.034 0.000 3.324 209 G HA2 0.418 4.378 3.960 -0.000 0.000 0.251 209 G HA3 0.418 4.378 3.960 -0.000 0.000 0.251 209 G C 1.304 176.193 174.900 -0.019 0.000 1.072 209 G CA 0.291 45.376 45.100 -0.026 0.000 0.787 209 G HN 0.845 nan 8.290 nan 0.000 0.537 210 A N 1.239 124.048 122.820 -0.018 0.000 1.908 210 A HA 0.177 4.497 4.320 -0.000 0.000 0.218 210 A C 2.712 180.285 177.584 -0.019 0.000 1.181 210 A CA 2.287 54.316 52.037 -0.014 0.000 0.627 210 A CB -0.547 18.445 19.000 -0.014 0.000 0.818 210 A HN 0.717 nan 8.150 nan 0.000 0.445 211 A N -0.583 122.224 122.820 -0.020 0.000 1.898 211 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 211 A C 2.119 179.690 177.584 -0.020 0.000 1.181 211 A CA 1.712 53.737 52.037 -0.020 0.000 0.620 211 A CB -0.373 18.616 19.000 -0.017 0.000 0.819 211 A HN 0.528 nan 8.150 nan 0.000 0.442 212 K N -0.315 120.074 120.400 -0.019 0.000 2.057 212 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 212 K C 2.250 178.841 176.600 -0.016 0.000 1.049 212 K CA 1.059 57.335 56.287 -0.018 0.000 0.931 212 K CB -0.305 32.185 32.500 -0.017 0.000 0.714 212 K HN 0.428 nan 8.250 nan 0.000 0.440 213 A N 0.964 123.777 122.820 -0.012 0.000 1.978 213 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 213 A C 2.253 179.831 177.584 -0.009 0.000 1.170 213 A CA 1.315 53.349 52.037 -0.006 0.000 0.636 213 A CB -0.595 18.406 19.000 0.002 0.000 0.810 213 A HN 0.087 nan 8.150 nan 0.000 0.448 214 V N -0.154 119.750 119.914 -0.017 0.000 2.469 214 V HA -0.206 3.914 4.120 -0.000 0.000 0.251 214 V C 2.676 178.750 176.094 -0.032 0.000 1.064 214 V CA 1.868 64.154 62.300 -0.024 0.000 1.066 214 V CB -1.265 30.540 31.823 -0.030 0.000 0.667 214 V HN 0.629 nan 8.190 nan 0.000 0.461 215 G N -0.561 108.219 108.800 -0.034 0.000 2.559 215 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 215 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 215 G C 1.620 176.505 174.900 -0.026 0.000 1.126 215 G CA 0.265 45.341 45.100 -0.039 0.000 0.778 215 G HN 0.381 nan 8.290 nan 0.000 0.543 216 K N 0.457 120.848 120.400 -0.015 0.000 2.098 216 K HA 0.042 4.362 4.320 -0.000 0.000 0.203 216 K C 2.664 179.263 176.600 -0.002 0.000 1.051 216 K CA 1.251 57.535 56.287 -0.005 0.000 0.957 216 K CB -0.738 31.764 32.500 0.003 0.000 0.738 216 K HN 0.402 nan 8.250 nan 0.000 0.447 217 V N -1.171 118.740 119.914 -0.004 0.000 3.052 217 V HA 0.202 4.322 4.120 -0.000 0.000 0.254 217 V C 1.097 177.187 176.094 -0.007 0.000 1.100 217 V CA 0.541 62.840 62.300 -0.001 0.000 1.112 217 V CB -0.336 31.488 31.823 0.001 0.000 0.738 217 V HN 0.036 nan 8.190 nan 0.000 0.469 218 I N 1.302 121.861 120.570 -0.019 0.000 2.555 218 I HA 0.362 4.532 4.170 -0.000 0.000 0.275 218 I C -1.965 174.126 176.117 -0.044 0.000 1.082 218 I CA -1.754 59.529 61.300 -0.028 0.000 1.167 218 I CB 1.851 39.824 38.000 -0.045 0.000 1.312 218 I HN 0.020 nan 8.210 nan 0.000 0.493 219 P HA -0.150 nan 4.420 nan 0.000 0.219 219 P C 1.123 178.402 177.300 -0.034 0.000 1.146 219 P CA 1.249 64.336 63.100 -0.022 0.000 0.808 219 P CB 0.243 31.940 31.700 -0.004 0.000 0.779 220 E N -1.000 119.177 120.200 -0.039 0.000 2.265 220 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 220 E C 1.064 177.570 176.600 -0.157 0.000 0.996 220 E CA 0.658 57.029 56.400 -0.048 0.000 0.832 220 E CB -0.367 29.368 29.700 0.058 0.000 0.756 220 E HN 0.165 nan 8.360 nan 0.000 0.491 221 L N 0.770 121.868 121.223 -0.207 0.000 2.592 221 L HA 0.084 4.424 4.340 -0.000 0.000 0.227 221 L C 0.341 177.152 176.870 -0.099 0.000 1.127 221 L CA 0.197 54.913 54.840 -0.208 0.000 0.884 221 L CB -0.891 41.031 42.059 -0.228 0.000 1.065 221 L HN -0.045 nan 8.230 nan 0.000 0.457 222 N N 0.480 119.140 118.700 -0.067 0.000 2.411 222 N HA 0.275 5.015 4.740 -0.000 0.000 0.265 222 N C 1.342 176.835 175.510 -0.029 0.000 1.266 222 N CA 1.309 54.336 53.050 -0.038 0.000 0.889 222 N CB 0.314 38.786 38.487 -0.025 0.000 1.069 222 N HN 0.338 nan 8.380 nan 0.000 0.476 223 G N 2.914 111.700 108.800 -0.023 0.000 2.176 223 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 223 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 223 G C 0.727 175.619 174.900 -0.012 0.000 0.979 223 G CA 0.474 45.565 45.100 -0.015 0.000 0.641 223 G HN 0.631 nan 8.290 nan 0.000 0.530 224 K N -0.613 119.775 120.400 -0.021 0.000 2.358 224 K HA 0.509 4.829 4.320 -0.000 0.000 0.200 224 K C 0.367 176.964 176.600 -0.006 0.000 1.030 224 K CA 0.150 56.430 56.287 -0.012 0.000 1.097 224 K CB 0.636 33.120 32.500 -0.026 0.000 0.862 224 K HN 0.369 nan 8.250 nan 0.000 0.534 225 L N -0.173 121.042 121.223 -0.012 0.000 2.431 225 L HA 0.419 4.759 4.340 -0.000 0.000 0.266 225 L C -0.373 176.492 176.870 -0.008 0.000 0.978 225 L CA -0.645 54.192 54.840 -0.006 0.000 0.822 225 L CB 2.335 44.385 42.059 -0.015 0.000 1.310 225 L HN -0.183 nan 8.230 nan 0.000 0.409 226 T N 0.458 115.010 114.554 -0.004 0.000 2.696 226 T HA 0.934 5.284 4.350 -0.000 0.000 0.291 226 T C -0.733 173.959 174.700 -0.012 0.000 1.095 226 T CA 0.087 62.180 62.100 -0.011 0.000 1.026 226 T CB 2.187 71.047 68.868 -0.013 0.000 1.390 226 T HN 0.933 nan 8.240 nan 0.000 0.513 227 G N 0.326 109.112 108.800 -0.024 0.000 2.341 227 G HA2 0.554 4.514 3.960 -0.000 0.000 0.299 227 G HA3 0.554 4.514 3.960 -0.000 0.000 0.299 227 G C -1.702 173.162 174.900 -0.060 0.000 1.274 227 G CA -0.114 44.966 45.100 -0.032 0.000 0.853 227 G HN 1.022 nan 8.290 nan 0.000 0.493 228 M N -1.778 117.771 119.600 -0.084 0.000 3.517 228 M HA 0.943 5.423 4.480 -0.000 0.000 0.293 228 M C -0.587 175.611 176.300 -0.169 0.000 1.404 228 M CA -0.621 54.591 55.300 -0.146 0.000 0.837 228 M CB 1.147 33.619 32.600 -0.212 0.000 1.756 228 M HN 2.007 nan 8.290 nan 0.000 0.474 229 A N -0.058 122.603 122.820 -0.265 0.000 2.515 229 A HA 0.925 5.245 4.320 -0.000 0.000 0.296 229 A C -2.017 175.323 177.584 -0.408 0.000 1.094 229 A CA -0.570 51.351 52.037 -0.193 0.000 0.718 229 A CB 1.214 20.166 19.000 -0.081 0.000 1.307 229 A HN 0.663 nan 8.150 nan 0.000 0.408 230 F N 1.476 121.458 119.950 0.054 0.000 2.477 230 F HA 0.495 5.022 4.527 0.000 0.000 0.335 230 F C 0.648 176.497 175.800 0.082 0.000 1.130 230 F CA -0.560 57.471 58.000 0.053 0.000 0.948 230 F CB 1.747 40.772 39.000 0.041 0.000 1.154 230 F HN 0.400 nan 8.300 nan 0.000 0.439 231 R N 2.910 123.552 120.500 0.237 0.000 2.298 231 R HA 0.556 4.896 4.340 -0.000 0.000 0.310 231 R C -0.507 175.920 176.300 0.212 0.000 1.068 231 R CA -0.324 55.901 56.100 0.208 0.000 0.957 231 R CB 1.199 31.588 30.300 0.150 0.000 1.003 231 R HN 0.570 nan 8.270 nan 0.000 0.454 232 V N 0.686 120.719 119.914 0.199 0.000 3.074 232 V HA 0.558 4.678 4.120 -0.000 0.000 0.314 232 V C -2.421 173.807 176.094 0.223 0.000 1.117 232 V CA -2.642 59.760 62.300 0.171 0.000 1.014 232 V CB 2.394 34.286 31.823 0.115 0.000 1.057 232 V HN 0.450 nan 8.190 nan 0.000 0.438 233 P HA 0.193 nan 4.420 nan 0.000 0.238 233 P C -0.079 177.374 177.300 0.254 0.000 1.714 233 P CA 0.415 63.756 63.100 0.401 0.000 0.908 233 P CB -0.877 30.994 31.700 0.286 0.000 1.893 234 T N -3.496 111.029 114.554 -0.047 0.000 2.885 234 T HA 0.460 4.810 4.350 -0.000 0.000 0.285 234 T C -2.199 171.969 174.700 -0.886 0.000 1.019 234 T CA -2.475 59.462 62.100 -0.270 0.000 1.010 234 T CB 2.365 71.146 68.868 -0.145 0.000 1.022 234 T HN -0.163 nan 8.240 nan 0.000 0.466 235 P HA 0.167 nan 4.420 nan 0.000 0.230 235 P C -0.049 177.032 177.300 -0.364 0.000 1.168 235 P CA 0.455 63.152 63.100 -0.670 0.000 0.793 235 P CB 0.137 31.732 31.700 -0.176 0.000 0.851 236 N N -1.475 117.058 118.700 -0.278 0.000 2.859 236 N HA 0.357 5.097 4.740 -0.000 0.000 0.250 236 N C -1.900 173.517 175.510 -0.154 0.000 1.341 236 N CA -0.395 52.554 53.050 -0.169 0.000 0.881 236 N CB 1.284 39.702 38.487 -0.115 0.000 1.516 236 N HN -0.288 nan 8.380 nan 0.000 0.503 237 V N 0.191 120.016 119.914 -0.148 0.000 3.288 237 V HA -0.075 4.045 4.120 -0.000 0.000 0.473 237 V C -0.671 175.271 176.094 -0.254 0.000 0.682 237 V CA 0.213 62.432 62.300 -0.134 0.000 2.015 237 V CB -1.439 30.391 31.823 0.012 0.000 2.472 237 V HN 0.804 nan 8.190 nan 0.000 0.499 238 S N 2.162 117.557 115.700 -0.508 0.000 2.740 238 S HA 0.939 5.409 4.470 -0.000 0.000 0.300 238 S C -0.580 173.783 174.600 -0.395 0.000 1.147 238 S CA -0.320 57.502 58.200 -0.630 0.000 0.871 238 S CB 2.560 64.986 63.200 -1.290 0.000 1.173 238 S HN 1.730 nan 8.310 nan 0.000 0.510 239 V N 1.666 121.447 119.914 -0.223 0.000 2.777 239 V HA 0.685 4.804 4.120 -0.000 0.000 0.306 239 V C -1.014 175.069 176.094 -0.019 0.000 1.112 239 V CA -0.641 61.504 62.300 -0.257 0.000 0.917 239 V CB 1.746 33.011 31.823 -0.931 0.000 1.018 239 V HN 0.871 nan 8.190 nan 0.000 0.426 240 V N 3.444 123.371 119.914 0.022 0.000 2.617 240 V HA 0.792 4.912 4.120 -0.000 0.000 0.298 240 V C -0.675 175.355 176.094 -0.107 0.000 1.048 240 V CA -0.075 62.222 62.300 -0.004 0.000 0.964 240 V CB 1.783 33.601 31.823 -0.008 0.000 1.004 240 V HN 0.990 nan 8.190 nan 0.000 0.466 241 D N 4.494 124.857 120.400 -0.062 0.000 2.420 241 D HA 0.335 4.975 4.640 -0.000 0.000 0.255 241 D C -1.176 175.101 176.300 -0.037 0.000 1.185 241 D CA -0.314 53.642 54.000 -0.074 0.000 0.904 241 D CB 1.380 42.145 40.800 -0.058 0.000 1.102 241 D HN 0.699 nan 8.370 nan 0.000 0.534 242 L N 3.489 124.692 121.223 -0.033 0.000 2.262 242 L HA 0.515 4.855 4.340 -0.000 0.000 0.288 242 L C -0.599 176.251 176.870 -0.033 0.000 1.035 242 L CA -0.062 54.770 54.840 -0.013 0.000 0.820 242 L CB 1.485 43.553 42.059 0.015 0.000 1.204 242 L HN 0.211 nan 8.230 nan 0.000 0.424 243 T N 5.192 119.718 114.554 -0.047 0.000 2.753 243 T HA 0.489 4.839 4.350 -0.000 0.000 0.297 243 T C -0.338 174.338 174.700 -0.041 0.000 0.981 243 T CA -0.343 61.687 62.100 -0.117 0.000 0.956 243 T CB -0.115 68.674 68.868 -0.131 0.000 0.936 243 T HN 0.796 nan 8.240 nan 0.000 0.463 244 C N 3.028 122.303 119.300 -0.041 0.000 2.802 244 C HA 0.755 5.215 4.460 -0.000 0.000 0.307 244 C C -0.303 174.803 174.990 0.194 0.000 1.222 244 C CA -1.532 57.539 59.018 0.088 0.000 1.580 244 C CB 1.167 28.957 27.740 0.083 0.000 2.119 244 C HN 0.811 nan 8.230 nan 0.000 0.479 245 R N 1.555 122.211 120.500 0.260 0.000 2.265 245 R HA 0.677 5.017 4.340 -0.000 0.000 0.319 245 R C -0.862 175.537 176.300 0.164 0.000 1.006 245 R CA -0.324 55.935 56.100 0.266 0.000 0.880 245 R CB 0.985 31.397 30.300 0.186 0.000 1.077 245 R HN 0.687 nan 8.270 nan 0.000 0.454 246 L N 1.832 123.137 121.223 0.138 0.000 2.325 246 L HA 0.372 4.712 4.340 -0.000 0.000 0.279 246 L C 1.258 178.190 176.870 0.103 0.000 1.054 246 L CA -0.406 54.505 54.840 0.118 0.000 0.804 246 L CB 1.654 43.752 42.059 0.065 0.000 1.200 246 L HN 0.760 nan 8.230 nan 0.000 0.436 247 A N 1.841 124.728 122.820 0.113 0.000 1.897 247 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 247 A C 0.845 178.476 177.584 0.079 0.000 1.181 247 A CA 0.936 53.023 52.037 0.085 0.000 0.620 247 A CB -0.024 19.021 19.000 0.075 0.000 0.821 247 A HN 0.692 nan 8.150 nan 0.000 0.443 248 Q N -0.018 119.848 119.800 0.111 0.000 2.271 248 Q HA 0.400 4.740 4.340 -0.000 0.000 0.258 248 Q C -2.692 173.370 176.000 0.104 0.000 0.936 248 Q CA -2.670 53.202 55.803 0.115 0.000 0.909 248 Q CB 0.728 29.554 28.738 0.147 0.000 1.253 248 Q HN 0.138 nan 8.270 nan 0.000 0.440 249 P HA 0.043 nan 4.420 nan 0.000 0.262 249 P C -1.253 176.042 177.300 -0.008 0.000 1.182 249 P CA 0.398 63.512 63.100 0.024 0.000 0.761 249 P CB 0.508 32.227 31.700 0.032 0.000 0.795 250 A N 2.361 125.103 122.820 -0.129 0.000 2.476 250 A HA 0.511 4.831 4.320 -0.000 0.000 0.280 250 A C 0.195 177.660 177.584 -0.199 0.000 1.081 250 A CA -0.483 51.369 52.037 -0.309 0.000 0.753 250 A CB 0.596 18.943 19.000 -1.089 0.000 1.248 250 A HN 0.494 nan 8.150 nan 0.000 0.424 251 S N 1.840 117.493 115.700 -0.077 0.000 2.576 251 S HA 0.136 4.606 4.470 -0.000 0.000 0.272 251 S C 0.839 175.445 174.600 0.010 0.000 1.352 251 S CA 0.278 58.480 58.200 0.002 0.000 1.021 251 S CB 0.136 63.358 63.200 0.036 0.000 0.887 251 S HN 0.918 nan 8.310 nan 0.000 0.542 252 Y N 2.279 122.562 120.300 -0.028 0.000 2.352 252 Y HA -0.038 4.512 4.550 0.000 0.000 0.292 252 Y C 2.528 178.461 175.900 0.055 0.000 1.136 252 Y CA 2.058 60.163 58.100 0.008 0.000 1.227 252 Y CB -0.852 37.627 38.460 0.031 0.000 0.991 252 Y HN 0.848 nan 8.280 nan 0.000 0.545 253 T N -0.141 114.459 114.554 0.077 0.000 2.777 253 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 253 T C 2.176 176.874 174.700 -0.003 0.000 1.040 253 T CA 1.243 63.367 62.100 0.040 0.000 1.141 253 T CB -0.653 68.256 68.868 0.068 0.000 0.868 253 T HN 0.433 nan 8.240 nan 0.000 0.444 254 A N 1.349 124.178 122.820 0.015 0.000 1.877 254 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 254 A C 2.282 179.951 177.584 0.142 0.000 1.186 254 A CA 1.273 53.367 52.037 0.095 0.000 0.620 254 A CB -0.863 18.235 19.000 0.163 0.000 0.822 254 A HN 0.504 nan 8.150 nan 0.000 0.443 255 I N -0.561 119.981 120.570 -0.047 0.000 2.118 255 I HA -0.331 3.838 4.170 -0.000 0.000 0.241 255 I C 2.533 178.545 176.117 -0.176 0.000 1.070 255 I CA 1.982 63.226 61.300 -0.094 0.000 1.327 255 I CB -0.327 37.471 38.000 -0.336 0.000 1.034 255 I HN 0.277 nan 8.210 nan 0.000 0.405 256 K N 0.493 120.751 120.400 -0.237 0.000 2.063 256 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 256 K C 2.048 178.542 176.600 -0.177 0.000 1.048 256 K CA 1.661 57.891 56.287 -0.095 0.000 0.928 256 K CB -0.119 32.419 32.500 0.064 0.000 0.713 256 K HN 0.352 nan 8.250 nan 0.000 0.442 257 E N -0.076 120.046 120.200 -0.129 0.000 2.106 257 E HA -0.144 4.205 4.350 -0.000 0.000 0.192 257 E C 1.980 178.481 176.600 -0.166 0.000 0.984 257 E CA 0.870 57.179 56.400 -0.152 0.000 0.806 257 E CB -0.029 29.626 29.700 -0.075 0.000 0.750 257 E HN 0.343 nan 8.360 nan 0.000 0.458 258 A N 0.744 123.496 122.820 -0.114 0.000 1.902 258 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 258 A C 2.445 179.914 177.584 -0.192 0.000 1.181 258 A CA 1.177 53.127 52.037 -0.144 0.000 0.623 258 A CB -0.566 18.364 19.000 -0.118 0.000 0.818 258 A HN 0.119 nan 8.150 nan 0.000 0.443 259 V N -0.071 119.687 119.914 -0.260 0.000 2.307 259 V HA -0.238 3.881 4.120 -0.000 0.000 0.245 259 V C 2.450 178.402 176.094 -0.236 0.000 1.045 259 V CA 2.214 64.339 62.300 -0.292 0.000 1.024 259 V CB -0.666 30.817 31.823 -0.567 0.000 0.651 259 V HN 0.527 nan 8.190 nan 0.000 0.449 260 K N 0.049 120.202 120.400 -0.412 0.000 2.020 260 K HA -0.242 4.078 4.320 -0.000 0.000 0.212 260 K C 2.310 178.767 176.600 -0.238 0.000 1.050 260 K CA 1.755 57.751 56.287 -0.485 0.000 0.929 260 K CB -0.452 31.636 32.500 -0.688 0.000 0.714 260 K HN 0.469 nan 8.250 nan 0.000 0.443 261 A N 1.127 123.827 122.820 -0.199 0.000 1.883 261 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 261 A C 2.328 179.852 177.584 -0.100 0.000 1.186 261 A CA 2.127 54.085 52.037 -0.132 0.000 0.624 261 A CB -0.831 18.095 19.000 -0.124 0.000 0.822 261 A HN 0.421 nan 8.150 nan 0.000 0.444 262 A N -0.208 122.549 122.820 -0.105 0.000 1.883 262 A HA 0.116 4.436 4.320 -0.000 0.000 0.217 262 A C 2.531 180.089 177.584 -0.042 0.000 1.186 262 A CA 2.333 54.327 52.037 -0.073 0.000 0.624 262 A CB -1.110 17.844 19.000 -0.078 0.000 0.822 262 A HN 1.154 nan 8.150 nan 0.000 0.444 263 A N -0.384 122.412 122.820 -0.040 0.000 1.933 263 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 263 A C 2.108 179.698 177.584 0.010 0.000 1.175 263 A CA 1.835 53.874 52.037 0.004 0.000 0.628 263 A CB -0.382 18.637 19.000 0.031 0.000 0.814 263 A HN 0.554 nan 8.150 nan 0.000 0.444 264 K N -1.065 119.322 120.400 -0.021 0.000 2.305 264 K HA 0.068 4.388 4.320 -0.000 0.000 0.199 264 K C 1.632 178.228 176.600 -0.008 0.000 1.047 264 K CA 0.647 56.927 56.287 -0.011 0.000 0.976 264 K CB 0.033 32.512 32.500 -0.035 0.000 0.765 264 K HN 0.464 nan 8.250 nan 0.000 0.474 265 G N 1.417 110.206 108.800 -0.018 0.000 2.930 265 G HA2 0.013 3.973 3.960 -0.000 0.000 0.209 265 G HA3 0.013 3.973 3.960 -0.000 0.000 0.209 265 G C -1.629 173.264 174.900 -0.011 0.000 2.018 265 G CA -0.296 44.794 45.100 -0.017 0.000 0.751 265 G HN -0.029 nan 8.290 nan 0.000 0.770 266 P HA 0.053 nan 4.420 nan 0.000 0.226 266 P C 1.051 178.343 177.300 -0.013 0.000 1.153 266 P CA 1.069 64.158 63.100 -0.018 0.000 0.777 266 P CB 0.183 31.866 31.700 -0.028 0.000 0.794 267 M N -1.105 118.492 119.600 -0.005 0.000 2.484 267 M HA 0.277 4.757 4.480 -0.000 0.000 0.307 267 M C 0.381 176.707 176.300 0.043 0.000 1.149 267 M CA -0.548 54.758 55.300 0.009 0.000 0.972 267 M CB 0.608 33.210 32.600 0.004 0.000 1.400 267 M HN -0.209 nan 8.290 nan 0.000 0.508 268 A N 0.564 123.410 122.820 0.043 0.000 2.567 268 A HA 0.388 4.708 4.320 -0.000 0.000 0.240 268 A C 1.440 179.078 177.584 0.090 0.000 1.053 268 A CA 1.247 53.330 52.037 0.077 0.000 0.755 268 A CB -0.435 18.598 19.000 0.054 0.000 0.978 268 A HN 0.894 nan 8.150 nan 0.000 0.507 269 G N 1.187 110.088 108.800 0.169 0.000 2.267 269 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 269 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 269 G C 0.709 175.645 174.900 0.060 0.000 0.998 269 G CA 0.621 45.740 45.100 0.031 0.000 0.620 269 G HN 0.652 nan 8.290 nan 0.000 0.529 270 I N -0.734 119.933 120.570 0.161 0.000 3.132 270 I HA 0.409 4.578 4.170 -0.000 0.000 0.255 270 I C 1.000 177.231 176.117 0.191 0.000 1.118 270 I CA 0.353 61.728 61.300 0.125 0.000 1.463 270 I CB -0.740 37.287 38.000 0.044 0.000 1.356 270 I HN 0.232 nan 8.210 nan 0.000 0.463 271 L N 1.506 122.816 121.223 0.144 0.000 2.282 271 L HA 0.729 5.069 4.340 -0.000 0.000 0.288 271 L C -0.191 176.707 176.870 0.046 0.000 1.033 271 L CA -0.212 54.683 54.840 0.092 0.000 0.807 271 L CB 1.069 43.158 42.059 0.050 0.000 1.209 271 L HN 0.187 nan 8.230 nan 0.000 0.423 272 A N 4.310 127.093 122.820 -0.061 0.000 2.346 272 A HA 0.738 5.057 4.320 -0.000 0.000 0.313 272 A C -1.912 175.729 177.584 0.096 0.000 1.140 272 A CA -0.473 51.467 52.037 -0.161 0.000 0.826 272 A CB 1.110 19.707 19.000 -0.672 0.000 1.332 272 A HN 0.748 nan 8.150 nan 0.000 0.457 273 Y N -0.276 120.027 120.300 0.005 0.000 2.421 273 Y HA 0.628 5.178 4.550 -0.000 0.000 0.339 273 Y C -0.373 175.605 175.900 0.130 0.000 0.996 273 Y CA -0.102 58.076 58.100 0.130 0.000 1.046 273 Y CB 2.116 40.631 38.460 0.092 0.000 1.226 273 Y HN 0.829 nan 8.280 nan 0.000 0.445 274 T N 4.139 118.486 114.554 -0.346 0.000 2.903 274 T HA 0.377 4.727 4.350 -0.000 0.000 0.299 274 T C -0.407 174.076 174.700 -0.361 0.000 1.093 274 T CA -0.442 61.541 62.100 -0.196 0.000 1.002 274 T CB 1.598 70.489 68.868 0.038 0.000 1.127 274 T HN 0.867 nan 8.240 nan 0.000 0.488 275 E N 1.267 121.389 120.200 -0.131 0.000 2.583 275 E HA 0.178 4.528 4.350 -0.000 0.000 0.213 275 E C -0.645 175.954 176.600 -0.002 0.000 0.989 275 E CA -0.355 56.013 56.400 -0.054 0.000 0.991 275 E CB 0.571 30.305 29.700 0.056 0.000 1.040 275 E HN 0.535 nan 8.360 nan 0.000 0.481 276 D N 1.378 121.778 120.400 0.000 0.000 2.358 276 D HA 0.042 4.682 4.640 -0.000 0.000 0.244 276 D C 0.484 176.784 176.300 -0.000 0.000 1.163 276 D CA 0.080 54.079 54.000 -0.002 0.000 0.945 276 D CB 0.691 41.480 40.800 -0.019 0.000 1.152 276 D HN -0.131 nan 8.370 nan 0.000 0.451 277 Q N 0.851 120.642 119.800 -0.016 0.000 3.254 277 Q HA 0.152 4.492 4.340 -0.000 0.000 0.315 277 Q C -0.146 175.827 176.000 -0.044 0.000 1.405 277 Q CA -0.235 55.560 55.803 -0.013 0.000 0.966 277 Q CB -0.558 28.170 28.738 -0.017 0.000 1.706 277 Q HN 0.284 nan 8.270 nan 0.000 0.525 278 V N -1.444 118.445 119.914 -0.042 0.000 2.953 278 V HA 0.654 4.774 4.120 -0.000 0.000 0.304 278 V C 0.602 176.589 176.094 -0.178 0.000 1.073 278 V CA -0.751 61.446 62.300 -0.172 0.000 1.064 278 V CB 1.244 32.938 31.823 -0.215 0.000 1.047 278 V HN 0.183 nan 8.190 nan 0.000 0.478 279 V N -0.126 119.567 119.914 -0.369 0.000 3.156 279 V HA 0.643 4.763 4.120 -0.000 0.000 0.311 279 V C 1.378 177.044 176.094 -0.714 0.000 1.208 279 V CA 0.073 62.150 62.300 -0.372 0.000 1.063 279 V CB 0.795 32.509 31.823 -0.182 0.000 1.098 279 V HN 1.233 nan 8.190 nan 0.000 0.452 280 S N 0.183 115.557 115.700 -0.543 0.000 2.370 280 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 280 S C 1.779 176.203 174.600 -0.293 0.000 1.033 280 S CA 2.156 60.099 58.200 -0.428 0.000 1.011 280 S CB -1.485 61.716 63.200 0.002 0.000 0.852 280 S HN 1.558 nan 8.310 nan 0.000 0.457 281 T N -0.284 114.111 114.554 -0.264 0.000 2.977 281 T HA -0.064 4.286 4.350 -0.000 0.000 0.271 281 T C 1.085 175.585 174.700 -0.333 0.000 1.105 281 T CA 1.231 63.190 62.100 -0.235 0.000 1.116 281 T CB -0.641 68.114 68.868 -0.189 0.000 0.878 281 T HN 0.300 nan 8.240 nan 0.000 0.509 282 D N 0.752 120.822 120.400 -0.551 0.000 2.350 282 D HA 0.022 4.662 4.640 -0.000 0.000 0.216 282 D C 0.542 176.238 176.300 -1.006 0.000 0.968 282 D CA 0.721 54.233 54.000 -0.813 0.000 0.894 282 D CB -0.205 39.971 40.800 -1.040 0.000 0.909 282 D HN 0.562 nan 8.370 nan 0.000 0.520 283 F N -0.408 119.405 119.950 -0.229 0.000 2.688 283 F HA 0.184 4.711 4.527 -0.000 0.000 0.310 283 F C 0.617 176.401 175.800 -0.026 0.000 1.098 283 F CA -1.008 56.930 58.000 -0.103 0.000 1.228 283 F CB -0.434 38.513 39.000 -0.087 0.000 1.042 283 F HN -0.312 nan 8.300 nan 0.000 0.557 284 N N 1.342 120.050 118.700 0.014 0.000 2.429 284 N HA 0.342 5.081 4.740 -0.000 0.000 0.271 284 N C 1.060 176.591 175.510 0.036 0.000 1.272 284 N CA 1.358 54.418 53.050 0.017 0.000 0.921 284 N CB 0.338 38.763 38.487 -0.104 0.000 1.128 284 N HN 0.480 nan 8.380 nan 0.000 0.481 285 G N 2.435 111.313 108.800 0.129 0.000 2.141 285 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.231 285 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.231 285 G C -0.311 174.661 174.900 0.120 0.000 0.984 285 G CA -0.032 45.006 45.100 -0.104 0.000 0.660 285 G HN 0.697 nan 8.290 nan 0.000 0.525 286 D N 0.811 121.387 120.400 0.293 0.000 2.277 286 D HA 0.441 5.081 4.640 -0.000 0.000 0.249 286 D C 1.810 178.300 176.300 0.317 0.000 1.134 286 D CA 0.423 54.617 54.000 0.323 0.000 0.863 286 D CB 1.156 42.203 40.800 0.412 0.000 1.143 286 D HN 0.274 nan 8.370 nan 0.000 0.458 287 S N 2.829 118.568 115.700 0.065 0.000 2.522 287 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 287 S C 0.639 175.070 174.600 -0.282 0.000 0.986 287 S CA 0.244 58.210 58.200 -0.390 0.000 0.929 287 S CB -0.266 62.334 63.200 -0.999 0.000 0.769 287 S HN 0.512 nan 8.310 nan 0.000 0.529 288 H N 1.322 120.398 119.070 0.010 0.000 2.690 288 H HA 0.349 4.905 4.556 -0.000 0.000 0.365 288 H C 1.329 176.701 175.328 0.075 0.000 1.142 288 H CA 0.557 56.628 56.048 0.037 0.000 1.417 288 H CB 0.793 30.596 29.762 0.068 0.000 1.446 288 H HN 0.101 nan 8.280 nan 0.000 0.599 289 S N 0.366 116.173 115.700 0.178 0.000 2.428 289 S HA -0.020 4.450 4.470 -0.000 0.000 0.230 289 S C 0.463 175.144 174.600 0.134 0.000 1.014 289 S CA 0.805 59.086 58.200 0.135 0.000 0.957 289 S CB 0.280 63.520 63.200 0.066 0.000 0.784 289 S HN 0.535 nan 8.310 nan 0.000 0.499 290 S N 0.067 115.852 115.700 0.141 0.000 2.626 290 S HA 0.536 5.006 4.470 -0.000 0.000 0.275 290 S C -1.713 172.932 174.600 0.075 0.000 1.175 290 S CA -0.655 57.601 58.200 0.093 0.000 0.982 290 S CB 0.427 63.659 63.200 0.054 0.000 1.093 290 S HN 0.129 nan 8.310 nan 0.000 0.472 291 I N 5.048 125.629 120.570 0.019 0.000 2.390 291 I HA 0.400 4.570 4.170 -0.000 0.000 0.283 291 I C -0.322 175.822 176.117 0.045 0.000 1.016 291 I CA -0.400 60.870 61.300 -0.051 0.000 1.151 291 I CB 0.953 38.761 38.000 -0.319 0.000 1.293 291 I HN 0.616 nan 8.210 nan 0.000 0.458 292 F N 5.913 125.842 119.950 -0.035 0.000 2.543 292 F HA 0.162 4.689 4.527 -0.000 0.000 0.375 292 F C 0.626 176.391 175.800 -0.058 0.000 1.075 292 F CA 0.072 58.056 58.000 -0.026 0.000 1.225 292 F CB 0.398 39.418 39.000 0.034 0.000 1.099 292 F HN 0.441 nan 8.300 nan 0.000 0.561 293 D N 5.689 125.748 120.400 -0.568 0.000 2.467 293 D HA 0.296 4.936 4.640 -0.000 0.000 0.220 293 D C 0.688 176.609 176.300 -0.632 0.000 1.103 293 D CA 0.133 53.924 54.000 -0.347 0.000 0.886 293 D CB 1.355 42.146 40.800 -0.015 0.000 1.025 293 D HN 0.709 nan 8.370 nan 0.000 0.514 294 A N 4.548 127.084 122.820 -0.474 0.000 1.930 294 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 294 A C 1.894 179.505 177.584 0.045 0.000 1.175 294 A CA 1.101 53.036 52.037 -0.169 0.000 0.627 294 A CB -0.055 18.958 19.000 0.022 0.000 0.815 294 A HN 0.514 nan 8.150 nan 0.000 0.443 295 K N -0.555 119.834 120.400 -0.019 0.000 2.365 295 K HA 0.178 4.498 4.320 -0.000 0.000 0.197 295 K C 1.961 178.533 176.600 -0.047 0.000 1.042 295 K CA 0.656 56.944 56.287 0.003 0.000 0.987 295 K CB -0.056 32.451 32.500 0.013 0.000 0.779 295 K HN 0.429 nan 8.250 nan 0.000 0.484 296 A N 1.590 124.367 122.820 -0.073 0.000 2.021 296 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 296 A C 1.328 178.829 177.584 -0.140 0.000 1.163 296 A CA 0.636 52.623 52.037 -0.084 0.000 0.676 296 A CB -0.361 18.604 19.000 -0.058 0.000 0.818 296 A HN 0.284 nan 8.150 nan 0.000 0.453 297 G N -0.859 107.844 108.800 -0.161 0.000 2.606 297 G HA2 0.445 4.405 3.960 -0.000 0.000 0.252 297 G HA3 0.445 4.405 3.960 -0.000 0.000 0.252 297 G C -0.549 174.157 174.900 -0.324 0.000 1.206 297 G CA -0.035 44.970 45.100 -0.159 0.000 0.861 297 G HN 0.555 nan 8.290 nan 0.000 0.561 298 I N -0.375 120.011 120.570 -0.306 0.000 2.722 298 I HA 0.615 4.785 4.170 -0.000 0.000 0.292 298 I C -0.397 175.560 176.117 -0.265 0.000 1.267 298 I CA -0.842 60.246 61.300 -0.354 0.000 1.036 298 I CB 2.008 39.877 38.000 -0.219 0.000 1.281 298 I HN 0.723 nan 8.210 nan 0.000 0.423 299 A N 5.901 128.569 122.820 -0.254 0.000 2.317 299 A HA 0.556 4.876 4.320 -0.000 0.000 0.327 299 A C -0.096 177.449 177.584 -0.066 0.000 1.178 299 A CA -0.512 51.461 52.037 -0.107 0.000 0.817 299 A CB 1.494 20.485 19.000 -0.014 0.000 1.189 299 A HN 0.857 nan 8.150 nan 0.000 0.489 300 L N 1.781 122.997 121.223 -0.013 0.000 2.127 300 L HA 0.198 4.538 4.340 -0.000 0.000 0.203 300 L C 0.594 177.508 176.870 0.073 0.000 1.080 300 L CA 1.995 56.869 54.840 0.058 0.000 0.768 300 L CB -0.388 41.776 42.059 0.176 0.000 0.924 300 L HN 0.983 nan 8.230 nan 0.000 0.444 301 N N -4.346 114.413 118.700 0.097 0.000 3.243 301 N HA 0.173 4.913 4.740 -0.000 0.000 0.280 301 N C -0.289 175.260 175.510 0.066 0.000 1.545 301 N CA -0.402 52.694 53.050 0.076 0.000 0.854 301 N CB -0.193 38.342 38.487 0.080 0.000 1.612 301 N HN -0.278 nan 8.380 nan 0.000 0.577 302 D N -1.170 119.257 120.400 0.044 0.000 2.392 302 D HA 0.026 4.666 4.640 -0.000 0.000 0.228 302 D C -0.102 176.204 176.300 0.009 0.000 1.003 302 D CA 0.763 54.771 54.000 0.014 0.000 0.917 302 D CB -0.286 40.518 40.800 0.007 0.000 0.890 302 D HN 0.442 nan 8.370 nan 0.000 0.532 303 N N -0.784 117.956 118.700 0.066 0.000 2.143 303 N HA 0.012 4.752 4.740 -0.000 0.000 0.222 303 N C -0.662 174.976 175.510 0.214 0.000 1.264 303 N CA -0.136 52.970 53.050 0.093 0.000 0.897 303 N CB 1.483 40.014 38.487 0.074 0.000 1.092 303 N HN -0.020 nan 8.380 nan 0.000 0.516 304 F N 2.713 122.661 119.950 -0.004 0.000 2.828 304 F HA 0.325 4.851 4.527 -0.000 0.000 0.355 304 F C -0.727 175.080 175.800 0.012 0.000 1.200 304 F CA -1.157 56.846 58.000 0.006 0.000 1.062 304 F CB 0.709 39.712 39.000 0.005 0.000 1.351 304 F HN -0.270 nan 8.300 nan 0.000 0.504 305 V N 2.284 122.062 119.914 -0.226 0.000 2.962 305 V HA 0.664 4.784 4.120 -0.000 0.000 0.313 305 V C -1.346 174.612 176.094 -0.225 0.000 1.099 305 V CA -1.070 61.131 62.300 -0.164 0.000 0.971 305 V CB 2.043 33.878 31.823 0.020 0.000 1.028 305 V HN 0.669 nan 8.190 nan 0.000 0.430 306 K N 3.348 123.652 120.400 -0.161 0.000 2.339 306 K HA 0.738 5.058 4.320 -0.000 0.000 0.264 306 K C -1.486 175.103 176.600 -0.018 0.000 0.986 306 K CA -0.687 55.523 56.287 -0.128 0.000 0.866 306 K CB 1.421 33.820 32.500 -0.168 0.000 1.103 306 K HN 0.862 nan 8.250 nan 0.000 0.441 307 L N 3.794 125.032 121.223 0.026 0.000 2.334 307 L HA 0.600 4.940 4.340 -0.000 0.000 0.273 307 L C -0.760 176.081 176.870 -0.048 0.000 1.013 307 L CA -1.359 53.539 54.840 0.097 0.000 0.816 307 L CB 1.999 44.223 42.059 0.275 0.000 1.278 307 L HN 0.297 nan 8.230 nan 0.000 0.431 308 V N 1.128 120.922 119.914 -0.199 0.000 2.531 308 V HA 0.545 4.665 4.120 -0.000 0.000 0.301 308 V C -0.453 175.414 176.094 -0.378 0.000 1.034 308 V CA -0.363 61.746 62.300 -0.319 0.000 0.865 308 V CB 1.807 33.407 31.823 -0.373 0.000 0.995 308 V HN 0.783 nan 8.190 nan 0.000 0.424 309 S N 3.558 119.066 115.700 -0.320 0.000 2.548 309 S HA 0.711 5.181 4.470 -0.000 0.000 0.276 309 S C -1.544 172.909 174.600 -0.246 0.000 1.129 309 S CA -0.522 57.557 58.200 -0.202 0.000 0.931 309 S CB 0.967 64.176 63.200 0.015 0.000 1.068 309 S HN 0.548 nan 8.310 nan 0.000 0.480 310 W N 3.580 124.781 121.300 -0.165 0.000 2.436 310 W HA 0.662 5.321 4.660 -0.000 0.000 0.347 310 W C -0.624 175.906 176.519 0.018 0.000 1.136 310 W CA -0.322 56.906 57.345 -0.196 0.000 1.286 310 W CB 0.899 29.904 29.460 -0.758 0.000 1.253 310 W HN 0.661 nan 8.180 nan 0.000 0.617 311 Y N -0.702 119.681 120.300 0.138 0.000 2.436 311 Y HA 0.256 4.806 4.550 -0.000 0.000 0.327 311 Y C -1.109 174.886 175.900 0.158 0.000 1.138 311 Y CA -2.289 55.882 58.100 0.118 0.000 1.042 311 Y CB 0.456 38.972 38.460 0.093 0.000 1.302 311 Y HN 0.328 nan 8.280 nan 0.000 0.439 312 D N 3.878 124.427 120.400 0.248 0.000 2.383 312 D HA 0.031 4.671 4.640 -0.000 0.000 0.245 312 D C 0.725 177.165 176.300 0.233 0.000 1.263 312 D CA 0.162 54.287 54.000 0.208 0.000 0.936 312 D CB 0.449 41.445 40.800 0.327 0.000 1.053 312 D HN 0.823 nan 8.370 nan 0.000 0.507 313 N N 2.960 121.703 118.700 0.071 0.000 2.443 313 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 313 N C 0.831 176.474 175.510 0.221 0.000 1.037 313 N CA 0.772 53.926 53.050 0.173 0.000 0.896 313 N CB 0.257 38.738 38.487 -0.010 0.000 0.959 313 N HN 0.540 nan 8.380 nan 0.000 0.442 314 E N -0.359 119.981 120.200 0.234 0.000 2.083 314 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 314 E C 1.349 178.112 176.600 0.273 0.000 0.950 314 E CA 0.298 56.851 56.400 0.254 0.000 0.849 314 E CB -0.124 29.765 29.700 0.314 0.000 0.827 314 E HN 0.272 nan 8.360 nan 0.000 0.465 315 Y N 0.881 121.260 120.300 0.132 0.000 2.347 315 Y HA 0.109 4.659 4.550 -0.000 0.000 0.294 315 Y C 2.071 178.096 175.900 0.209 0.000 1.117 315 Y CA 1.437 59.574 58.100 0.062 0.000 1.184 315 Y CB -0.273 38.131 38.460 -0.094 0.000 1.047 315 Y HN 0.047 nan 8.280 nan 0.000 0.546 316 G N -0.614 108.343 108.800 0.261 0.000 2.446 316 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.217 316 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.217 316 G C 1.554 176.549 174.900 0.159 0.000 1.168 316 G CA 1.127 46.334 45.100 0.177 0.000 0.771 316 G HN 0.558 nan 8.290 nan 0.000 0.551 317 Y N 1.921 122.289 120.300 0.113 0.000 2.224 317 Y HA -0.104 4.446 4.550 -0.000 0.000 0.289 317 Y C 3.103 179.018 175.900 0.026 0.000 1.146 317 Y CA 1.768 59.920 58.100 0.086 0.000 1.182 317 Y CB -0.064 38.470 38.460 0.124 0.000 0.983 317 Y HN 0.226 nan 8.280 nan 0.000 0.524 318 S N -0.888 114.866 115.700 0.090 0.000 2.382 318 S HA -0.233 4.237 4.470 -0.000 0.000 0.228 318 S C 1.578 176.047 174.600 -0.219 0.000 1.027 318 S CA 1.534 59.695 58.200 -0.065 0.000 0.991 318 S CB -0.554 62.612 63.200 -0.057 0.000 0.823 318 S HN 0.621 nan 8.310 nan 0.000 0.469 319 H N 0.626 119.515 119.070 -0.301 0.000 2.387 319 H HA 0.025 4.581 4.556 -0.000 0.000 0.299 319 H C 2.446 177.645 175.328 -0.215 0.000 1.099 319 H CA 1.563 57.439 56.048 -0.285 0.000 1.315 319 H CB 0.069 29.638 29.762 -0.322 0.000 1.380 319 H HN 0.060 nan 8.280 nan 0.000 0.513 320 R N -0.284 120.142 120.500 -0.123 0.000 2.090 320 R HA -0.057 4.283 4.340 -0.000 0.000 0.228 320 R C 2.216 178.369 176.300 -0.245 0.000 1.110 320 R CA 0.653 56.641 56.100 -0.187 0.000 0.973 320 R CB -0.336 29.822 30.300 -0.236 0.000 0.869 320 R HN 0.141 nan 8.270 nan 0.000 0.440 321 V N -0.377 119.340 119.914 -0.329 0.000 2.287 321 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 321 V C 2.130 178.141 176.094 -0.139 0.000 1.053 321 V CA 1.940 64.097 62.300 -0.238 0.000 1.027 321 V CB -0.418 31.293 31.823 -0.186 0.000 0.646 321 V HN 0.129 nan 8.190 nan 0.000 0.447 322 V N 0.045 119.873 119.914 -0.143 0.000 2.358 322 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 322 V C 2.279 178.331 176.094 -0.071 0.000 1.047 322 V CA 2.073 64.304 62.300 -0.115 0.000 1.035 322 V CB -0.750 30.973 31.823 -0.166 0.000 0.658 322 V HN 0.544 nan 8.190 nan 0.000 0.452 323 D N 0.033 120.394 120.400 -0.064 0.000 2.123 323 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 323 D C 1.953 178.261 176.300 0.015 0.000 0.992 323 D CA 1.326 55.314 54.000 -0.020 0.000 0.833 323 D CB -0.300 40.481 40.800 -0.031 0.000 0.954 323 D HN 0.371 nan 8.370 nan 0.000 0.455 324 L N 0.919 122.129 121.223 -0.022 0.000 2.027 324 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 324 L C 2.156 179.054 176.870 0.046 0.000 1.074 324 L CA 1.308 56.152 54.840 0.007 0.000 0.745 324 L CB -0.747 41.275 42.059 -0.062 0.000 0.898 324 L HN 0.088 nan 8.230 nan 0.000 0.433 325 L N -1.745 119.496 121.223 0.030 0.000 2.083 325 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 325 L C 2.446 179.397 176.870 0.136 0.000 1.083 325 L CA 1.549 56.462 54.840 0.122 0.000 0.752 325 L CB -1.103 41.028 42.059 0.121 0.000 0.899 325 L HN 0.095 nan 8.230 nan 0.000 0.433 326 R N -0.970 119.568 120.500 0.065 0.000 2.092 326 R HA -0.172 4.168 4.340 -0.000 0.000 0.231 326 R C 2.361 178.755 176.300 0.157 0.000 1.119 326 R CA 1.867 58.012 56.100 0.076 0.000 0.970 326 R CB -0.873 29.449 30.300 0.037 0.000 0.864 326 R HN 0.505 nan 8.270 nan 0.000 0.440 327 Y N 1.379 121.699 120.300 0.033 0.000 2.145 327 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 327 Y C 2.257 178.185 175.900 0.047 0.000 1.145 327 Y CA 1.535 59.653 58.100 0.030 0.000 1.148 327 Y CB -0.272 38.182 38.460 -0.011 0.000 0.981 327 Y HN -0.107 nan 8.280 nan 0.000 0.507 328 M N -1.309 118.224 119.600 -0.111 0.000 2.117 328 M HA -0.185 4.294 4.480 -0.000 0.000 0.262 328 M C 2.056 178.416 176.300 0.100 0.000 1.065 328 M CA 2.006 57.153 55.300 -0.254 0.000 1.114 328 M CB -0.609 31.788 32.600 -0.339 0.000 1.361 328 M HN 0.376 nan 8.290 nan 0.000 0.408 329 F N 1.128 121.137 119.950 0.099 0.000 2.171 329 F HA -0.239 4.288 4.527 -0.000 0.000 0.300 329 F C 2.727 178.504 175.800 -0.038 0.000 1.090 329 F CA 1.805 59.814 58.000 0.014 0.000 1.293 329 F CB -0.424 38.428 39.000 -0.247 0.000 1.013 329 F HN 0.218 nan 8.300 nan 0.000 0.486 330 S N -0.074 115.603 115.700 -0.039 0.000 2.442 330 S HA -0.140 4.330 4.470 -0.000 0.000 0.236 330 S C 1.895 176.375 174.600 -0.200 0.000 1.007 330 S CA 0.637 58.761 58.200 -0.127 0.000 0.965 330 S CB -0.509 62.666 63.200 -0.041 0.000 0.773 330 S HN 0.378 nan 8.310 nan 0.000 0.504 331 R N 1.197 121.570 120.500 -0.213 0.000 2.317 331 R HA 0.271 4.611 4.340 -0.000 0.000 0.208 331 R C -0.161 176.079 176.300 -0.101 0.000 0.914 331 R CA 0.069 56.079 56.100 -0.150 0.000 1.060 331 R CB -0.240 29.997 30.300 -0.105 0.000 1.015 331 R HN 0.520 nan 8.270 nan 0.000 0.498 332 E N 2.782 122.889 120.200 -0.154 0.000 2.465 332 E HA -0.059 4.291 4.350 -0.000 0.000 0.260 332 E C 0.367 176.881 176.600 -0.142 0.000 0.980 332 E CA 0.445 56.755 56.400 -0.148 0.000 0.927 332 E CB 0.678 30.220 29.700 -0.263 0.000 0.934 332 E HN 0.258 nan 8.360 nan 0.000 0.459 333 K N 0.000 120.342 120.400 -0.097 0.000 2.780 333 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 333 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 333 K CB 0.000 32.461 32.500 -0.066 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543