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 1avt_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQTVPYGIPL IKADKVQAQG FKGANVKVAV LDTGIQASHP DLNVVGGASF DATA SEQUENCE VAGEAXYNTD GNGHGTHVAG TVAALDNTTG VLGVAPSVSL YAVKVLNSSG DATA SEQUENCE SGSYSGIVSG IEWATTNGMD VINMSLGGAS GSTAMKQAVD NAYARGVVVV DATA SEQUENCE AAAGNSGNSG STNTIGYPAK YDSVIAVGAV DSNSNRASFS SVGAELEVMA DATA SEQUENCE PGAGVYSTYP TNTYATLNGT XMASPHVAGA AALILSKHPN LSASQVRNRL DATA SEQUENCE SSTATYLGSS FYYGKGLINV EAAAQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 Q N 1.473 121.260 119.800 -0.022 0.000 2.303 2 Q HA 0.545 4.886 4.340 0.001 0.000 0.257 2 Q C -0.844 175.143 176.000 -0.022 0.000 0.941 2 Q CA -0.039 55.745 55.803 -0.032 0.000 0.931 2 Q CB 0.791 29.518 28.738 -0.018 0.000 1.215 2 Q HN 0.284 nan 8.270 nan 0.000 0.437 3 T N 3.004 117.543 114.554 -0.025 0.000 2.869 3 T HA 0.286 4.636 4.350 0.001 0.000 0.295 3 T C -0.546 174.175 174.700 0.036 0.000 0.987 3 T CA -0.434 61.675 62.100 0.015 0.000 1.109 3 T CB 0.940 69.848 68.868 0.067 0.000 0.932 3 T HN 0.415 nan 8.240 nan 0.000 0.518 4 V N 6.683 126.622 119.914 0.041 0.000 2.311 4 V HA 0.281 4.402 4.120 0.001 0.000 0.275 4 V C -2.028 174.111 176.094 0.074 0.000 1.022 4 V CA -1.887 60.441 62.300 0.047 0.000 0.830 4 V CB 0.641 32.486 31.823 0.038 0.000 1.012 4 V HN 0.745 nan 8.190 nan 0.000 0.452 5 P HA 0.034 nan 4.420 nan 0.000 0.267 5 P C 0.600 177.931 177.300 0.051 0.000 1.200 5 P CA -0.148 63.009 63.100 0.095 0.000 0.772 5 P CB 0.296 32.035 31.700 0.064 0.000 0.855 6 Y N 1.269 121.622 120.300 0.088 0.000 2.241 6 Y HA -0.157 4.394 4.550 0.001 0.000 0.286 6 Y C 2.085 178.026 175.900 0.068 0.000 1.166 6 Y CA 1.707 59.844 58.100 0.062 0.000 1.203 6 Y CB -1.643 36.842 38.460 0.042 0.000 0.977 6 Y HN 0.378 nan 8.280 nan 0.000 0.529 7 G N 0.969 109.376 108.800 -0.656 0.000 2.432 7 G HA2 -0.232 3.729 3.960 0.001 0.000 0.219 7 G HA3 -0.232 3.729 3.960 0.001 0.000 0.219 7 G C 1.410 176.285 174.900 -0.040 0.000 1.135 7 G CA 1.287 46.139 45.100 -0.413 0.000 0.767 7 G HN 0.426 nan 8.290 nan 0.000 0.550 8 I N 1.793 122.379 120.570 0.026 0.000 2.142 8 I HA -0.037 4.133 4.170 0.001 0.000 0.240 8 I C -0.126 176.028 176.117 0.061 0.000 1.078 8 I CA 0.982 62.319 61.300 0.062 0.000 1.343 8 I CB -0.974 37.053 38.000 0.044 0.000 1.046 8 I HN 0.095 nan 8.210 nan 0.000 0.405 9 P HA -0.076 nan 4.420 nan 0.000 0.222 9 P C 1.995 179.339 177.300 0.072 0.000 1.153 9 P CA 0.748 63.888 63.100 0.068 0.000 0.798 9 P CB 0.089 31.833 31.700 0.074 0.000 0.796 10 L N 0.397 121.674 121.223 0.089 0.000 2.083 10 L HA -0.105 4.236 4.340 0.001 0.000 0.209 10 L C 1.802 178.704 176.870 0.053 0.000 1.083 10 L CA 1.747 56.641 54.840 0.090 0.000 0.752 10 L CB -1.004 41.143 42.059 0.148 0.000 0.899 10 L HN -0.035 nan 8.230 nan 0.000 0.433 11 I N -4.490 116.105 120.570 0.041 0.000 3.793 11 I HA 0.123 4.294 4.170 0.001 0.000 0.315 11 I C 0.571 176.720 176.117 0.053 0.000 1.275 11 I CA -0.058 61.267 61.300 0.041 0.000 1.214 11 I CB -0.363 37.664 38.000 0.045 0.000 1.018 11 I HN 0.124 nan 8.210 nan 0.000 0.439 12 K N 0.699 121.132 120.400 0.054 0.000 3.129 12 K HA -0.219 4.102 4.320 0.001 0.000 0.273 12 K C 1.170 177.806 176.600 0.060 0.000 1.123 12 K CA 0.423 56.742 56.287 0.054 0.000 0.800 12 K CB -1.745 30.785 32.500 0.050 0.000 1.238 12 K HN 0.647 nan 8.250 nan 0.000 0.492 13 A N 1.340 124.199 122.820 0.064 0.000 1.968 13 A HA -0.196 4.124 4.320 0.001 0.000 0.217 13 A C 1.909 179.530 177.584 0.062 0.000 1.169 13 A CA 1.760 53.837 52.037 0.067 0.000 0.638 13 A CB -0.178 18.863 19.000 0.069 0.000 0.812 13 A HN 0.584 nan 8.150 nan 0.000 0.446 14 D N 0.275 120.707 120.400 0.054 0.000 2.178 14 D HA -0.183 4.457 4.640 0.001 0.000 0.201 14 D C 1.380 177.709 176.300 0.049 0.000 0.980 14 D CA 1.163 55.191 54.000 0.047 0.000 0.842 14 D CB -0.375 40.450 40.800 0.041 0.000 0.948 14 D HN 0.249 nan 8.370 nan 0.000 0.472 15 K N 0.608 121.040 120.400 0.054 0.000 2.097 15 K HA -0.000 4.320 4.320 0.001 0.000 0.205 15 K C 2.416 179.062 176.600 0.077 0.000 1.050 15 K CA 0.460 56.781 56.287 0.057 0.000 0.938 15 K CB -0.589 31.945 32.500 0.056 0.000 0.718 15 K HN 0.212 nan 8.250 nan 0.000 0.442 16 V N 1.769 121.739 119.914 0.092 0.000 2.379 16 V HA -0.186 3.935 4.120 0.001 0.000 0.245 16 V C 2.410 178.593 176.094 0.149 0.000 1.044 16 V CA 1.420 63.806 62.300 0.143 0.000 1.036 16 V CB -0.498 31.404 31.823 0.131 0.000 0.664 16 V HN 0.322 nan 8.190 nan 0.000 0.453 17 Q N 0.073 119.930 119.800 0.094 0.000 2.124 17 Q HA -0.175 4.166 4.340 0.001 0.000 0.202 17 Q C 2.402 178.413 176.000 0.018 0.000 0.977 17 Q CA 1.707 57.545 55.803 0.059 0.000 0.850 17 Q CB -0.396 28.367 28.738 0.042 0.000 0.901 17 Q HN 0.675 nan 8.270 nan 0.000 0.429 18 A N 0.982 123.817 122.820 0.025 0.000 1.972 18 A HA -0.214 4.107 4.320 0.001 0.000 0.219 18 A C 1.812 179.383 177.584 -0.022 0.000 1.169 18 A CA 1.205 53.244 52.037 0.003 0.000 0.635 18 A CB -0.311 18.700 19.000 0.017 0.000 0.810 18 A HN 0.349 nan 8.150 nan 0.000 0.446 19 Q N -1.655 118.146 119.800 0.002 0.000 2.488 19 Q HA 0.192 4.533 4.340 0.001 0.000 0.211 19 Q C 1.160 176.981 176.000 -0.299 0.000 0.967 19 Q CA 0.478 56.260 55.803 -0.035 0.000 0.926 19 Q CB -0.030 28.807 28.738 0.164 0.000 0.992 19 Q HN 0.900 nan 8.270 nan 0.000 0.506 20 G N 0.087 108.719 108.800 -0.280 0.000 2.159 20 G HA2 -0.227 3.734 3.960 0.001 0.000 0.227 20 G HA3 -0.227 3.734 3.960 0.001 0.000 0.227 20 G C -0.346 174.238 174.900 -0.527 0.000 0.986 20 G CA -0.532 44.320 45.100 -0.413 0.000 0.651 20 G HN 0.224 nan 8.290 nan 0.000 0.523 21 F N 0.857 120.801 119.950 -0.010 0.000 2.385 21 F HA 0.636 5.164 4.527 0.001 0.000 0.360 21 F C 1.086 176.886 175.800 -0.000 0.000 1.122 21 F CA -0.675 57.318 58.000 -0.011 0.000 1.090 21 F CB 1.849 40.836 39.000 -0.022 0.000 1.150 21 F HN -0.060 nan 8.300 nan 0.000 0.472 22 K N 1.311 121.796 120.400 0.142 0.000 2.536 22 K HA 0.352 4.672 4.320 0.001 0.000 0.203 22 K C 0.942 177.592 176.600 0.084 0.000 1.063 22 K CA 0.104 56.444 56.287 0.089 0.000 1.063 22 K CB 1.184 33.709 32.500 0.041 0.000 0.843 22 K HN 0.877 nan 8.250 nan 0.000 0.521 23 G N 1.366 110.230 108.800 0.108 0.000 2.141 23 G HA2 -0.298 3.662 3.960 0.001 0.000 0.242 23 G HA3 -0.298 3.662 3.960 0.001 0.000 0.242 23 G C 0.237 175.184 174.900 0.077 0.000 0.982 23 G CA -0.080 45.071 45.100 0.086 0.000 0.662 23 G HN 0.436 nan 8.290 nan 0.000 0.527 24 A N -0.075 122.792 122.820 0.078 0.000 2.566 24 A HA 0.493 4.813 4.320 0.001 0.000 0.245 24 A C 1.323 178.947 177.584 0.067 0.000 1.056 24 A CA 1.643 53.718 52.037 0.063 0.000 0.757 24 A CB -0.222 18.809 19.000 0.053 0.000 0.979 24 A HN 1.825 nan 8.150 nan 0.000 0.508 25 N N 0.022 118.762 118.700 0.066 0.000 2.800 25 N HA -0.157 4.584 4.740 0.001 0.000 0.250 25 N C -0.479 175.076 175.510 0.076 0.000 1.078 25 N CA 1.254 54.346 53.050 0.070 0.000 0.804 25 N CB -1.493 37.028 38.487 0.057 0.000 1.135 25 N HN 0.519 nan 8.380 nan 0.000 0.565 26 V N 0.657 120.620 119.914 0.081 0.000 2.439 26 V HA 0.364 4.484 4.120 0.001 0.000 0.282 26 V C 0.473 176.633 176.094 0.109 0.000 1.039 26 V CA -0.442 61.905 62.300 0.079 0.000 0.913 26 V CB 1.693 33.559 31.823 0.071 0.000 0.983 26 V HN 0.039 nan 8.190 nan 0.000 0.460 27 K N 3.835 124.299 120.400 0.106 0.000 2.262 27 K HA 0.561 4.881 4.320 0.001 0.000 0.282 27 K C -0.837 175.844 176.600 0.135 0.000 1.066 27 K CA -0.128 56.252 56.287 0.156 0.000 0.901 27 K CB 1.419 33.941 32.500 0.037 0.000 1.089 27 K HN 0.438 nan 8.250 nan 0.000 0.476 28 V N 2.398 122.442 119.914 0.216 0.000 2.409 28 V HA 0.657 4.777 4.120 0.001 0.000 0.291 28 V C -0.472 175.764 176.094 0.236 0.000 1.020 28 V CA -1.153 61.250 62.300 0.172 0.000 0.848 28 V CB 1.641 33.540 31.823 0.128 0.000 0.990 28 V HN 0.801 nan 8.190 nan 0.000 0.430 29 A N 4.723 127.657 122.820 0.189 0.000 2.304 29 A HA 0.793 5.114 4.320 0.001 0.000 0.323 29 A C -0.583 177.096 177.584 0.159 0.000 1.195 29 A CA -0.500 51.672 52.037 0.225 0.000 0.826 29 A CB 1.274 20.420 19.000 0.243 0.000 1.184 29 A HN 0.678 nan 8.150 nan 0.000 0.496 30 V N 4.141 124.140 119.914 0.143 0.000 2.318 30 V HA 0.188 4.309 4.120 0.001 0.000 0.271 30 V C -0.554 175.602 176.094 0.103 0.000 1.030 30 V CA -0.252 62.111 62.300 0.105 0.000 0.844 30 V CB 0.674 32.544 31.823 0.079 0.000 1.015 30 V HN 0.699 nan 8.190 nan 0.000 0.460 31 L N 5.865 127.152 121.223 0.107 0.000 2.312 31 L HA 0.495 4.836 4.340 0.001 0.000 0.287 31 L C 0.307 177.240 176.870 0.106 0.000 1.091 31 L CA 0.983 55.885 54.840 0.104 0.000 0.846 31 L CB -0.143 41.980 42.059 0.107 0.000 1.219 31 L HN 0.696 nan 8.230 nan 0.000 0.439 32 D N -0.265 120.194 120.400 0.099 0.000 3.703 32 D HA 0.169 4.809 4.640 0.001 0.000 0.315 32 D C 0.524 176.872 176.300 0.080 0.000 1.464 32 D CA 0.302 54.371 54.000 0.115 0.000 0.982 32 D CB 1.578 42.473 40.800 0.160 0.000 1.391 32 D HN 0.278 nan 8.370 nan 0.000 0.625 33 T N -0.838 113.767 114.554 0.084 0.000 3.219 33 T HA 0.491 4.842 4.350 0.001 0.000 0.249 33 T C 0.956 175.667 174.700 0.018 0.000 1.099 33 T CA 0.836 62.958 62.100 0.037 0.000 0.988 33 T CB -0.297 68.589 68.868 0.030 0.000 0.999 33 T HN 0.801 nan 8.240 nan 0.000 0.550 34 G N 0.805 109.624 108.800 0.032 0.000 2.610 34 G HA2 0.053 4.014 3.960 0.001 0.000 0.304 34 G HA3 0.053 4.014 3.960 0.001 0.000 0.304 34 G C -1.114 173.790 174.900 0.006 0.000 1.309 34 G CA -0.586 44.524 45.100 0.017 0.000 0.906 34 G HN 0.619 nan 8.290 nan 0.000 0.521 35 I N -0.222 120.339 120.570 -0.016 0.000 2.692 35 I HA 0.303 4.474 4.170 0.001 0.000 0.293 35 I C 0.208 176.285 176.117 -0.066 0.000 1.200 35 I CA -0.665 60.614 61.300 -0.034 0.000 1.036 35 I CB 2.267 40.261 38.000 -0.009 0.000 1.258 35 I HN 0.617 nan 8.210 nan 0.000 0.421 36 Q N 4.517 124.273 119.800 -0.072 0.000 2.641 36 Q HA 0.203 4.544 4.340 0.001 0.000 0.225 36 Q C 0.952 176.930 176.000 -0.036 0.000 1.309 36 Q CA -0.031 55.733 55.803 -0.065 0.000 0.935 36 Q CB 0.930 29.638 28.738 -0.050 0.000 1.557 36 Q HN 0.913 nan 8.270 nan 0.000 0.563 37 A N 2.402 125.183 122.820 -0.065 0.000 1.986 37 A HA -0.230 4.090 4.320 0.001 0.000 0.220 37 A C 1.990 179.559 177.584 -0.024 0.000 1.171 37 A CA 2.093 54.101 52.037 -0.048 0.000 0.640 37 A CB -0.348 18.599 19.000 -0.088 0.000 0.811 37 A HN 0.769 nan 8.150 nan 0.000 0.451 38 S N -1.149 114.530 115.700 -0.035 0.000 2.555 38 S HA -0.058 4.412 4.470 0.001 0.000 0.230 38 S C 0.848 175.441 174.600 -0.011 0.000 0.978 38 S CA 0.023 58.204 58.200 -0.032 0.000 0.934 38 S CB -0.633 62.533 63.200 -0.057 0.000 0.766 38 S HN 0.635 nan 8.310 nan 0.000 0.533 39 H N 4.338 123.360 119.070 -0.081 0.000 3.034 39 H HA 0.096 4.653 4.556 0.001 0.000 0.324 39 H C -1.449 173.849 175.328 -0.051 0.000 1.015 39 H CA -0.917 55.078 56.048 -0.088 0.000 1.429 39 H CB 1.163 30.855 29.762 -0.117 0.000 1.429 39 H HN 0.129 nan 8.280 nan 0.000 0.585 40 P HA -0.126 nan 4.420 nan 0.000 0.222 40 P C 0.635 178.044 177.300 0.182 0.000 1.147 40 P CA 1.036 64.177 63.100 0.067 0.000 0.790 40 P CB 0.461 32.160 31.700 -0.001 0.000 0.780 41 D N -0.837 119.801 120.400 0.398 0.000 2.342 41 D HA 0.223 4.863 4.640 0.001 0.000 0.221 41 D C 0.171 176.522 176.300 0.085 0.000 1.101 41 D CA 0.088 54.234 54.000 0.243 0.000 0.837 41 D CB -0.145 40.856 40.800 0.336 0.000 0.938 41 D HN 0.140 nan 8.370 nan 0.000 0.508 42 L N 0.194 121.460 121.223 0.072 0.000 2.401 42 L HA 0.434 4.775 4.340 0.001 0.000 0.266 42 L C -0.610 176.264 176.870 0.007 0.000 0.991 42 L CA -1.048 53.789 54.840 -0.005 0.000 0.818 42 L CB 2.131 44.151 42.059 -0.065 0.000 1.321 42 L HN -0.289 nan 8.230 nan 0.000 0.413 43 N N 1.682 120.375 118.700 -0.011 0.000 2.573 43 N HA 0.376 5.117 4.740 0.001 0.000 0.262 43 N C -1.428 174.059 175.510 -0.039 0.000 1.029 43 N CA -0.305 52.735 53.050 -0.016 0.000 0.882 43 N CB 1.541 40.020 38.487 -0.013 0.000 1.204 43 N HN 0.231 nan 8.380 nan 0.000 0.519 44 V N 3.849 123.742 119.914 -0.036 0.000 2.406 44 V HA 0.168 4.288 4.120 0.001 0.000 0.272 44 V C 1.355 177.393 176.094 -0.094 0.000 1.043 44 V CA -0.492 61.777 62.300 -0.052 0.000 0.915 44 V CB 1.260 33.093 31.823 0.016 0.000 0.988 44 V HN 0.494 nan 8.190 nan 0.000 0.466 45 V N 4.124 123.883 119.914 -0.258 0.000 2.446 45 V HA 0.298 4.418 4.120 0.001 0.000 0.244 45 V C 1.204 177.141 176.094 -0.261 0.000 1.039 45 V CA 1.832 63.939 62.300 -0.322 0.000 1.045 45 V CB -0.378 31.110 31.823 -0.558 0.000 0.681 45 V HN 1.018 nan 8.190 nan 0.000 0.459 46 G N -2.414 106.167 108.800 -0.366 0.000 2.494 46 G HA2 0.634 4.594 3.960 0.001 0.000 0.308 46 G HA3 0.634 4.594 3.960 0.001 0.000 0.308 46 G C -0.563 174.170 174.900 -0.278 0.000 1.263 46 G CA 0.269 45.286 45.100 -0.138 0.000 0.840 46 G HN 0.832 nan 8.290 nan 0.000 0.479 47 G N -2.036 106.418 108.800 -0.575 0.000 2.345 47 G HA2 0.739 4.699 3.960 0.001 0.000 0.285 47 G HA3 0.739 4.699 3.960 0.001 0.000 0.285 47 G C -1.125 173.011 174.900 -1.275 0.000 1.297 47 G CA 0.828 45.370 45.100 -0.931 0.000 0.875 47 G HN 2.332 nan 8.290 nan 0.000 0.506 48 A N -1.251 120.875 122.820 -1.157 0.000 2.612 48 A HA 0.939 5.260 4.320 0.001 0.000 0.293 48 A C -0.623 176.549 177.584 -0.686 0.000 1.075 48 A CA 0.464 51.926 52.037 -0.959 0.000 0.680 48 A CB 1.449 19.599 19.000 -1.415 0.000 1.279 48 A HN 2.140 nan 8.150 nan 0.000 0.411 49 S N -0.029 115.285 115.700 -0.645 0.000 2.519 49 S HA 0.704 5.174 4.470 0.001 0.000 0.309 49 S C -1.097 173.100 174.600 -0.672 0.000 1.100 49 S CA -0.368 57.566 58.200 -0.444 0.000 1.059 49 S CB 0.135 63.235 63.200 -0.166 0.000 1.008 49 S HN 0.626 nan 8.310 nan 0.000 0.478 50 F N 3.533 123.449 119.950 -0.056 0.000 2.708 50 F HA 0.395 4.922 4.527 0.000 0.000 0.300 50 F C 0.056 175.847 175.800 -0.015 0.000 1.118 50 F CA -0.279 57.704 58.000 -0.028 0.000 1.307 50 F CB 0.881 39.868 39.000 -0.022 0.000 0.986 50 F HN 0.282 nan 8.300 nan 0.000 0.522 51 V N 0.944 120.886 119.914 0.047 0.000 2.459 51 V HA 0.666 4.786 4.120 0.001 0.000 0.295 51 V C 0.299 176.393 176.094 -0.000 0.000 1.029 51 V CA -1.449 60.870 62.300 0.031 0.000 0.874 51 V CB 1.324 33.156 31.823 0.014 0.000 0.985 51 V HN 0.193 nan 8.190 nan 0.000 0.438 52 A N 3.739 126.563 122.820 0.008 0.000 2.524 52 A HA 0.526 4.847 4.320 0.001 0.000 0.250 52 A C 1.490 179.065 177.584 -0.015 0.000 1.078 52 A CA 0.741 52.776 52.037 -0.003 0.000 0.761 52 A CB -0.422 18.581 19.000 0.005 0.000 1.012 52 A HN 2.185 nan 8.150 nan 0.000 0.500 53 G N 1.791 110.578 108.800 -0.022 0.000 2.205 53 G HA2 -0.210 3.751 3.960 0.001 0.000 0.261 53 G HA3 -0.210 3.751 3.960 0.001 0.000 0.261 53 G C -0.054 174.824 174.900 -0.037 0.000 0.980 53 G CA 0.635 45.719 45.100 -0.027 0.000 0.632 53 G HN 0.883 nan 8.290 nan 0.000 0.533 54 E N 0.300 120.475 120.200 -0.043 0.000 2.210 54 E HA 0.671 5.021 4.350 0.001 0.000 0.266 54 E C 0.456 177.015 176.600 -0.069 0.000 0.883 54 E CA -0.259 56.108 56.400 -0.055 0.000 0.761 54 E CB 1.929 31.600 29.700 -0.049 0.000 1.156 54 E HN 0.539 nan 8.360 nan 0.000 0.412 58 N N 2.197 120.373 118.700 -0.874 0.000 2.346 58 N HA 0.243 4.984 4.740 0.001 0.000 0.225 58 N C -0.217 175.114 175.510 -0.298 0.000 1.144 58 N CA 0.558 53.249 53.050 -0.598 0.000 0.837 58 N CB 0.336 38.357 38.487 -0.778 0.000 1.069 58 N HN 0.433 nan 8.380 nan 0.000 0.487 59 T N -2.863 111.562 114.554 -0.214 0.000 2.906 59 T HA 0.295 4.646 4.350 0.001 0.000 0.295 59 T C -1.604 173.032 174.700 -0.108 0.000 1.061 59 T CA -0.877 61.136 62.100 -0.146 0.000 1.000 59 T CB 2.376 71.164 68.868 -0.133 0.000 1.103 59 T HN -0.025 nan 8.240 nan 0.000 0.486 60 D N 0.407 120.747 120.400 -0.100 0.000 2.402 60 D HA 0.446 5.087 4.640 0.001 0.000 0.252 60 D C 0.971 177.209 176.300 -0.102 0.000 1.294 60 D CA -0.500 53.445 54.000 -0.091 0.000 0.948 60 D CB 1.008 41.747 40.800 -0.100 0.000 1.202 60 D HN 0.802 nan 8.370 nan 0.000 0.561 61 G N 3.150 111.901 108.800 -0.081 0.000 2.985 61 G HA2 -0.100 3.860 3.960 0.001 0.000 0.209 61 G HA3 -0.100 3.860 3.960 0.001 0.000 0.209 61 G C 1.084 175.940 174.900 -0.074 0.000 1.165 61 G CA 0.057 45.111 45.100 -0.076 0.000 0.776 61 G HN 0.500 nan 8.290 nan 0.000 0.541 62 N N -1.222 117.431 118.700 -0.078 0.000 2.591 62 N HA 0.302 5.043 4.740 0.001 0.000 0.200 62 N C 1.741 177.184 175.510 -0.110 0.000 1.040 62 N CA 1.431 54.448 53.050 -0.055 0.000 0.911 62 N CB 0.385 38.861 38.487 -0.019 0.000 1.259 62 N HN 0.189 nan 8.380 nan 0.000 0.438 63 G N -0.796 107.899 108.800 -0.176 0.000 2.391 63 G HA2 -0.273 3.687 3.960 0.001 0.000 0.204 63 G HA3 -0.273 3.687 3.960 0.001 0.000 0.204 63 G C 0.847 175.714 174.900 -0.055 0.000 1.012 63 G CA 0.363 45.202 45.100 -0.434 0.000 0.651 63 G HN 0.450 nan 8.290 nan 0.000 0.494 64 H N 1.410 120.479 119.070 -0.001 0.000 2.319 64 H HA -0.115 4.443 4.556 0.002 0.000 0.297 64 H C 2.729 178.096 175.328 0.066 0.000 1.097 64 H CA 2.909 58.995 56.048 0.063 0.000 1.285 64 H CB -0.595 29.183 29.762 0.027 0.000 1.368 64 H HN 0.459 nan 8.280 nan 0.000 0.495 65 G N -0.721 108.174 108.800 0.159 0.000 2.418 65 G HA2 -0.237 3.723 3.960 0.001 0.000 0.217 65 G HA3 -0.237 3.723 3.960 0.001 0.000 0.217 65 G C 1.797 176.700 174.900 0.005 0.000 1.158 65 G CA 1.242 46.392 45.100 0.083 0.000 0.771 65 G HN 0.423 nan 8.290 nan 0.000 0.545 66 T N -0.348 114.188 114.554 -0.029 0.000 2.821 66 T HA -0.099 4.252 4.350 0.001 0.000 0.267 66 T C 2.013 176.667 174.700 -0.076 0.000 1.046 66 T CA 1.171 63.221 62.100 -0.084 0.000 1.139 66 T CB -0.336 68.448 68.868 -0.140 0.000 0.871 66 T HN 0.383 nan 8.240 nan 0.000 0.454 67 H N 0.600 119.625 119.070 -0.075 0.000 2.326 67 H HA 0.003 4.560 4.556 0.001 0.000 0.301 67 H C 2.289 177.549 175.328 -0.114 0.000 1.081 67 H CA 1.312 57.332 56.048 -0.047 0.000 1.334 67 H CB -0.281 29.512 29.762 0.051 0.000 1.385 67 H HN 0.146 nan 8.280 nan 0.000 0.504 68 V N 1.263 121.164 119.914 -0.022 0.000 2.343 68 V HA -0.259 3.862 4.120 0.001 0.000 0.247 68 V C 2.999 179.038 176.094 -0.092 0.000 1.051 68 V CA 1.588 63.844 62.300 -0.072 0.000 1.036 68 V CB -1.121 30.650 31.823 -0.087 0.000 0.654 68 V HN 0.552 nan 8.190 nan 0.000 0.451 69 A N 0.364 123.137 122.820 -0.078 0.000 1.933 69 A HA -0.086 4.235 4.320 0.001 0.000 0.218 69 A C 2.383 179.893 177.584 -0.124 0.000 1.175 69 A CA 1.850 53.841 52.037 -0.077 0.000 0.628 69 A CB -1.081 17.884 19.000 -0.059 0.000 0.814 69 A HN 0.543 nan 8.150 nan 0.000 0.444 70 G N -1.421 107.268 108.800 -0.186 0.000 2.443 70 G HA2 -0.077 3.883 3.960 0.001 0.000 0.219 70 G HA3 -0.077 3.883 3.960 0.001 0.000 0.219 70 G C 1.490 176.264 174.900 -0.210 0.000 1.131 70 G CA 1.518 46.489 45.100 -0.215 0.000 0.775 70 G HN 0.430 nan 8.290 nan 0.000 0.547 71 T N 0.706 115.110 114.554 -0.249 0.000 2.857 71 T HA -0.060 4.290 4.350 0.001 0.000 0.266 71 T C 2.577 177.129 174.700 -0.247 0.000 1.048 71 T CA 1.126 63.046 62.100 -0.299 0.000 1.139 71 T CB -0.068 68.570 68.868 -0.384 0.000 0.874 71 T HN 0.088 nan 8.240 nan 0.000 0.455 72 V N 0.890 120.704 119.914 -0.166 0.000 2.323 72 V HA 0.123 4.243 4.120 0.001 0.000 0.244 72 V C 2.034 178.089 176.094 -0.065 0.000 1.041 72 V CA 1.590 63.832 62.300 -0.097 0.000 1.025 72 V CB -0.507 31.289 31.823 -0.044 0.000 0.656 72 V HN 0.503 nan 8.190 nan 0.000 0.451 73 A N -0.855 121.925 122.820 -0.066 0.000 2.568 73 A HA 0.722 5.042 4.320 0.001 0.000 0.287 73 A C 0.692 178.247 177.584 -0.048 0.000 0.967 73 A CA 0.312 52.323 52.037 -0.042 0.000 1.004 73 A CB -0.184 18.806 19.000 -0.017 0.000 1.233 73 A HN 0.463 nan 8.150 nan 0.000 0.513 74 A N 0.643 123.422 122.820 -0.069 0.000 2.567 74 A HA 0.432 4.752 4.320 0.001 0.000 0.240 74 A C 0.452 178.025 177.584 -0.018 0.000 1.053 74 A CA 0.142 52.148 52.037 -0.053 0.000 0.755 74 A CB -0.355 18.610 19.000 -0.059 0.000 0.978 74 A HN 0.637 nan 8.150 nan 0.000 0.507 75 L N 1.985 123.210 121.223 0.002 0.000 2.525 75 L HA -0.006 4.335 4.340 0.001 0.000 0.278 75 L C 0.535 177.412 176.870 0.013 0.000 1.218 75 L CA -0.071 54.776 54.840 0.012 0.000 0.878 75 L CB 0.124 42.198 42.059 0.025 0.000 1.127 75 L HN 0.712 nan 8.230 nan 0.000 0.492 76 D N 3.445 123.850 120.400 0.008 0.000 2.374 76 D HA 0.171 4.811 4.640 0.001 0.000 0.240 76 D C -0.240 176.065 176.300 0.009 0.000 1.229 76 D CA -0.090 53.914 54.000 0.007 0.000 0.895 76 D CB 0.232 41.035 40.800 0.004 0.000 1.046 76 D HN 0.643 nan 8.370 nan 0.000 0.498 77 N N 0.665 119.371 118.700 0.010 0.000 3.662 77 N HA 0.219 4.960 4.740 0.001 0.000 0.343 77 N C -0.402 175.113 175.510 0.008 0.000 1.583 77 N CA -0.603 52.454 53.050 0.012 0.000 0.710 77 N CB 0.329 38.828 38.487 0.020 0.000 2.746 77 N HN -0.038 nan 8.380 nan 0.000 0.577 78 T N -0.903 113.657 114.554 0.011 0.000 3.269 78 T HA 0.426 4.776 4.350 0.001 0.000 0.269 78 T C -0.929 173.774 174.700 0.005 0.000 0.993 78 T CA -0.078 62.025 62.100 0.006 0.000 0.909 78 T CB -0.868 68.003 68.868 0.006 0.000 1.115 78 T HN 0.605 nan 8.240 nan 0.000 0.543 79 T N -1.240 113.317 114.554 0.006 0.000 2.821 79 T HA 0.595 4.945 4.350 0.001 0.000 0.306 79 T C 0.616 175.292 174.700 -0.041 0.000 1.313 79 T CA 0.631 62.731 62.100 -0.000 0.000 1.012 79 T CB 1.062 69.959 68.868 0.047 0.000 1.298 79 T HN 0.515 nan 8.240 nan 0.000 0.502 80 G N 1.144 109.835 108.800 -0.181 0.000 2.622 80 G HA2 -0.187 3.773 3.960 0.001 0.000 0.307 80 G HA3 -0.187 3.773 3.960 0.001 0.000 0.307 80 G C 0.269 174.936 174.900 -0.388 0.000 1.226 80 G CA 1.071 45.823 45.100 -0.580 0.000 0.997 80 G HN 1.820 nan 8.290 nan 0.000 0.551 81 V N -2.376 117.417 119.914 -0.203 0.000 3.182 81 V HA 0.929 5.049 4.120 0.001 0.000 0.311 81 V C -0.127 175.947 176.094 -0.032 0.000 1.221 81 V CA -0.232 62.017 62.300 -0.085 0.000 1.060 81 V CB 1.666 33.441 31.823 -0.080 0.000 1.164 81 V HN 1.848 nan 8.190 nan 0.000 0.466 82 L N 0.980 122.191 121.223 -0.021 0.000 2.385 82 L HA 0.948 5.288 4.340 0.001 0.000 0.273 82 L C 0.234 177.084 176.870 -0.033 0.000 0.990 82 L CA 0.293 55.123 54.840 -0.017 0.000 0.821 82 L CB 1.321 43.379 42.059 -0.002 0.000 1.279 82 L HN 1.118 nan 8.230 nan 0.000 0.412 83 G N 2.742 111.518 108.800 -0.040 0.000 2.528 83 G HA2 0.436 4.397 3.960 0.001 0.000 0.289 83 G HA3 0.436 4.397 3.960 0.001 0.000 0.289 83 G C 0.641 175.519 174.900 -0.037 0.000 1.192 83 G CA -0.223 44.840 45.100 -0.062 0.000 0.921 83 G HN 0.589 nan 8.290 nan 0.000 0.512 84 V N 0.632 120.514 119.914 -0.052 0.000 2.427 84 V HA 0.060 4.181 4.120 0.001 0.000 0.248 84 V C 1.893 177.996 176.094 0.015 0.000 1.051 84 V CA 2.175 64.470 62.300 -0.009 0.000 1.048 84 V CB -0.422 31.393 31.823 -0.013 0.000 0.666 84 V HN 0.853 nan 8.190 nan 0.000 0.456 85 A N 0.119 122.943 122.820 0.008 0.000 3.159 85 A HA 0.520 4.840 4.320 0.001 0.000 0.330 85 A C -1.325 176.270 177.584 0.019 0.000 1.032 85 A CA -0.890 51.164 52.037 0.028 0.000 0.841 85 A CB 0.352 19.375 19.000 0.038 0.000 1.093 85 A HN 0.290 nan 8.150 nan 0.000 0.478 86 P HA -0.112 nan 4.420 nan 0.000 0.223 86 P C 0.862 178.171 177.300 0.014 0.000 1.144 86 P CA 1.303 64.408 63.100 0.007 0.000 0.783 86 P CB 0.328 32.032 31.700 0.006 0.000 0.771 87 S N -0.963 114.752 115.700 0.025 0.000 2.557 87 S HA 0.128 4.598 4.470 0.001 0.000 0.223 87 S C 0.822 175.445 174.600 0.038 0.000 0.969 87 S CA -0.377 57.840 58.200 0.028 0.000 0.927 87 S CB -0.100 63.118 63.200 0.031 0.000 0.806 87 S HN -0.066 nan 8.310 nan 0.000 0.489 88 V N 2.485 122.424 119.914 0.042 0.000 2.963 88 V HA 0.092 4.213 4.120 0.001 0.000 0.306 88 V C 0.544 176.673 176.094 0.059 0.000 1.077 88 V CA 0.119 62.455 62.300 0.060 0.000 1.124 88 V CB 1.278 33.139 31.823 0.063 0.000 0.987 88 V HN 0.250 nan 8.190 nan 0.000 0.487 89 S N 4.499 120.257 115.700 0.098 0.000 2.400 89 S HA 0.341 4.811 4.470 0.001 0.000 0.295 89 S C -0.396 174.278 174.600 0.123 0.000 1.113 89 S CA -0.310 57.947 58.200 0.094 0.000 1.064 89 S CB 0.277 63.599 63.200 0.205 0.000 0.990 89 S HN 0.473 nan 8.310 nan 0.000 0.502 90 L N 5.483 126.691 121.223 -0.026 0.000 2.276 90 L HA 0.498 4.838 4.340 0.001 0.000 0.286 90 L C -1.465 175.319 176.870 -0.145 0.000 1.061 90 L CA -0.139 54.705 54.840 0.006 0.000 0.807 90 L CB 0.080 42.133 42.059 -0.011 0.000 1.177 90 L HN 0.508 nan 8.230 nan 0.000 0.429 91 Y N 3.871 124.219 120.300 0.080 0.000 2.350 91 Y HA 0.685 5.235 4.550 0.001 0.000 0.338 91 Y C 0.233 176.156 175.900 0.037 0.000 0.961 91 Y CA -0.794 57.353 58.100 0.077 0.000 1.100 91 Y CB 1.887 40.449 38.460 0.169 0.000 1.179 91 Y HN 0.712 nan 8.280 nan 0.000 0.454 92 A N 3.381 126.270 122.820 0.114 0.000 2.252 92 A HA 0.658 4.979 4.320 0.001 0.000 0.309 92 A C -1.049 176.518 177.584 -0.027 0.000 1.285 92 A CA -0.552 51.545 52.037 0.101 0.000 0.900 92 A CB 0.010 19.139 19.000 0.216 0.000 1.157 92 A HN 0.533 nan 8.150 nan 0.000 0.536 93 V N 4.177 124.075 119.914 -0.026 0.000 2.304 93 V HA 0.216 4.336 4.120 0.001 0.000 0.278 93 V C 0.374 176.478 176.094 0.016 0.000 1.018 93 V CA -0.607 61.628 62.300 -0.108 0.000 0.814 93 V CB 0.999 32.793 31.823 -0.048 0.000 1.021 93 V HN 0.896 nan 8.190 nan 0.000 0.440 94 K N 3.792 124.193 120.400 0.001 0.000 2.315 94 K HA 0.281 4.601 4.320 0.001 0.000 0.291 94 K C 0.630 177.291 176.600 0.101 0.000 1.074 94 K CA -0.050 56.261 56.287 0.040 0.000 0.936 94 K CB 0.832 33.338 32.500 0.010 0.000 1.049 94 K HN 0.637 nan 8.250 nan 0.000 0.471 95 V N 2.412 122.389 119.914 0.105 0.000 3.502 95 V HA 0.296 4.416 4.120 0.001 0.000 0.288 95 V C -0.051 176.080 176.094 0.061 0.000 1.461 95 V CA -0.422 61.950 62.300 0.119 0.000 1.029 95 V CB -0.170 31.720 31.823 0.111 0.000 0.843 95 V HN 0.470 nan 8.190 nan 0.000 0.438 96 L N 2.907 124.152 121.223 0.036 0.000 2.365 96 L HA 0.542 4.882 4.340 0.001 0.000 0.273 96 L C 0.162 177.027 176.870 -0.008 0.000 1.000 96 L CA -0.572 54.268 54.840 -0.000 0.000 0.819 96 L CB 2.043 44.087 42.059 -0.024 0.000 1.284 96 L HN 0.428 nan 8.230 nan 0.000 0.418 97 N N -0.216 118.471 118.700 -0.021 0.000 2.322 97 N HA 0.047 4.788 4.740 0.001 0.000 0.270 97 N C 0.905 176.395 175.510 -0.032 0.000 1.286 97 N CA -0.146 52.890 53.050 -0.023 0.000 0.948 97 N CB 0.722 39.194 38.487 -0.024 0.000 1.164 97 N HN 0.652 nan 8.380 nan 0.000 0.551 98 S N -0.902 114.779 115.700 -0.033 0.000 2.500 98 S HA -0.099 4.371 4.470 0.001 0.000 0.239 98 S C 1.288 175.866 174.600 -0.036 0.000 0.989 98 S CA 0.624 58.802 58.200 -0.036 0.000 0.951 98 S CB -0.342 62.836 63.200 -0.037 0.000 0.759 98 S HN 0.540 nan 8.310 nan 0.000 0.523 99 S N 0.438 116.114 115.700 -0.039 0.000 2.575 99 S HA 0.460 4.930 4.470 0.001 0.000 0.215 99 S C 1.388 175.953 174.600 -0.059 0.000 0.966 99 S CA 0.285 58.461 58.200 -0.041 0.000 0.911 99 S CB 0.060 63.238 63.200 -0.037 0.000 0.780 99 S HN 1.042 nan 8.310 nan 0.000 0.514 100 G N 1.578 110.334 108.800 -0.072 0.000 2.143 100 G HA2 -0.230 3.731 3.960 0.001 0.000 0.249 100 G HA3 -0.230 3.731 3.960 0.001 0.000 0.249 100 G C 0.089 174.921 174.900 -0.114 0.000 0.981 100 G CA 0.399 45.428 45.100 -0.118 0.000 0.665 100 G HN 0.611 nan 8.290 nan 0.000 0.528 101 S N -0.895 114.757 115.700 -0.080 0.000 2.566 101 S HA 0.921 5.391 4.470 0.001 0.000 0.298 101 S C 0.183 174.745 174.600 -0.062 0.000 1.083 101 S CA 0.709 58.863 58.200 -0.077 0.000 0.978 101 S CB 1.949 65.106 63.200 -0.072 0.000 1.073 101 S HN 1.788 nan 8.310 nan 0.000 0.491 102 G N 1.121 109.878 108.800 -0.073 0.000 2.692 102 G HA2 0.553 4.513 3.960 0.001 0.000 0.291 102 G HA3 0.553 4.513 3.960 0.001 0.000 0.291 102 G C -0.850 173.992 174.900 -0.098 0.000 1.423 102 G CA -0.399 44.668 45.100 -0.055 0.000 0.843 102 G HN 1.102 nan 8.290 nan 0.000 0.486 103 S N -0.444 115.216 115.700 -0.066 0.000 2.610 103 S HA 0.370 4.840 4.470 0.001 0.000 0.273 103 S C 0.814 175.390 174.600 -0.039 0.000 1.274 103 S CA -0.484 57.660 58.200 -0.094 0.000 1.023 103 S CB 1.034 64.218 63.200 -0.026 0.000 0.962 103 S HN 0.457 nan 8.310 nan 0.000 0.523 104 Y N 1.960 122.264 120.300 0.006 0.000 2.165 104 Y HA -0.166 4.384 4.550 0.000 0.000 0.286 104 Y C 3.165 179.060 175.900 -0.007 0.000 1.155 104 Y CA 1.617 59.720 58.100 0.005 0.000 1.164 104 Y CB -1.273 37.188 38.460 0.001 0.000 0.978 104 Y HN 0.902 nan 8.280 nan 0.000 0.513 105 S N -1.011 114.783 115.700 0.157 0.000 2.382 105 S HA -0.149 4.322 4.470 0.001 0.000 0.228 105 S C 2.447 177.058 174.600 0.019 0.000 1.027 105 S CA 1.096 59.337 58.200 0.069 0.000 0.991 105 S CB -1.310 61.923 63.200 0.056 0.000 0.823 105 S HN 0.446 nan 8.310 nan 0.000 0.469 106 G N 1.930 110.752 108.800 0.037 0.000 2.418 106 G HA2 -0.049 3.911 3.960 0.001 0.000 0.217 106 G HA3 -0.049 3.911 3.960 0.001 0.000 0.217 106 G C 1.409 176.296 174.900 -0.022 0.000 1.158 106 G CA 0.920 46.040 45.100 0.034 0.000 0.771 106 G HN 0.552 nan 8.290 nan 0.000 0.545 107 I N 0.336 120.922 120.570 0.027 0.000 2.142 107 I HA -0.163 4.008 4.170 0.001 0.000 0.240 107 I C 2.807 178.915 176.117 -0.014 0.000 1.078 107 I CA 0.553 61.875 61.300 0.037 0.000 1.343 107 I CB -0.343 37.721 38.000 0.106 0.000 1.046 107 I HN 0.017 nan 8.210 nan 0.000 0.405 108 V N 0.290 120.201 119.914 -0.005 0.000 2.324 108 V HA -0.314 3.807 4.120 0.001 0.000 0.250 108 V C 2.536 178.548 176.094 -0.137 0.000 1.060 108 V CA 2.293 64.570 62.300 -0.040 0.000 1.042 108 V CB -0.693 31.116 31.823 -0.022 0.000 0.650 108 V HN 0.394 nan 8.190 nan 0.000 0.450 109 S N 0.451 115.992 115.700 -0.266 0.000 2.382 109 S HA -0.132 4.338 4.470 0.001 0.000 0.228 109 S C 2.070 176.217 174.600 -0.754 0.000 1.027 109 S CA 1.346 59.210 58.200 -0.560 0.000 0.991 109 S CB -0.680 62.008 63.200 -0.853 0.000 0.823 109 S HN 0.711 nan 8.310 nan 0.000 0.469 110 G N 1.523 109.970 108.800 -0.589 0.000 2.422 110 G HA2 -0.118 3.842 3.960 0.001 0.000 0.218 110 G HA3 -0.118 3.842 3.960 0.001 0.000 0.218 110 G C 1.325 176.250 174.900 0.042 0.000 1.146 110 G CA 0.585 45.565 45.100 -0.199 0.000 0.769 110 G HN 0.492 nan 8.290 nan 0.000 0.547 111 I N 0.353 120.923 120.570 0.001 0.000 2.202 111 I HA -0.110 4.061 4.170 0.001 0.000 0.242 111 I C 2.735 178.880 176.117 0.047 0.000 1.091 111 I CA 1.102 62.431 61.300 0.049 0.000 1.368 111 I CB -0.271 37.746 38.000 0.029 0.000 1.058 111 I HN 0.215 nan 8.210 nan 0.000 0.410 112 E N -0.011 120.188 120.200 -0.002 0.000 2.077 112 E HA -0.281 4.069 4.350 0.001 0.000 0.193 112 E C 1.915 178.540 176.600 0.041 0.000 0.989 112 E CA 1.576 57.973 56.400 -0.005 0.000 0.800 112 E CB -0.233 29.444 29.700 -0.038 0.000 0.746 112 E HN 0.546 nan 8.360 nan 0.000 0.452 113 W N 1.498 122.750 121.300 -0.079 0.000 2.333 113 W HA -0.251 4.409 4.660 0.001 0.000 0.316 113 W C 2.422 178.938 176.519 -0.005 0.000 1.215 113 W CA 2.343 59.699 57.345 0.019 0.000 1.278 113 W CB -0.280 29.288 29.460 0.180 0.000 1.154 113 W HN 0.023 nan 8.180 nan 0.000 0.486 114 A N -0.542 122.484 122.820 0.342 0.000 1.933 114 A HA -0.171 4.150 4.320 0.001 0.000 0.218 114 A C 1.866 179.400 177.584 -0.083 0.000 1.175 114 A CA 2.313 54.439 52.037 0.148 0.000 0.628 114 A CB -1.316 17.830 19.000 0.243 0.000 0.814 114 A HN 0.333 nan 8.150 nan 0.000 0.444 115 T N -0.449 114.077 114.554 -0.047 0.000 2.737 115 T HA -0.104 4.246 4.350 0.001 0.000 0.265 115 T C 2.017 176.632 174.700 -0.142 0.000 1.038 115 T CA 1.917 63.974 62.100 -0.072 0.000 1.144 115 T CB -0.504 68.342 68.868 -0.036 0.000 0.866 115 T HN 0.515 nan 8.240 nan 0.000 0.434 116 T N 2.347 116.790 114.554 -0.184 0.000 2.821 116 T HA -0.040 4.310 4.350 0.001 0.000 0.267 116 T C 1.599 176.098 174.700 -0.336 0.000 1.046 116 T CA 0.783 62.745 62.100 -0.229 0.000 1.139 116 T CB -0.221 68.514 68.868 -0.221 0.000 0.871 116 T HN 0.375 nan 8.240 nan 0.000 0.454 117 N N 0.641 119.019 118.700 -0.537 0.000 2.362 117 N HA 0.147 4.888 4.740 0.001 0.000 0.204 117 N C 1.003 176.249 175.510 -0.440 0.000 1.166 117 N CA 0.351 53.022 53.050 -0.633 0.000 0.831 117 N CB 0.457 38.203 38.487 -1.235 0.000 1.008 117 N HN 0.495 nan 8.380 nan 0.000 0.472 118 G N 1.537 110.159 108.800 -0.296 0.000 2.246 118 G HA2 -0.246 3.715 3.960 0.001 0.000 0.273 118 G HA3 -0.246 3.715 3.960 0.001 0.000 0.273 118 G C 0.219 175.007 174.900 -0.187 0.000 1.055 118 G CA -0.098 44.881 45.100 -0.202 0.000 0.851 118 G HN 0.126 nan 8.290 nan 0.000 0.500 119 M N 0.160 119.648 119.600 -0.186 0.000 2.242 119 M HA 0.255 4.735 4.480 0.001 0.000 0.344 119 M C 1.061 177.334 176.300 -0.046 0.000 1.140 119 M CA -0.141 55.084 55.300 -0.124 0.000 1.160 119 M CB 0.530 33.089 32.600 -0.069 0.000 1.491 119 M HN 0.117 nan 8.290 nan 0.000 0.459 120 D N 0.939 121.334 120.400 -0.009 0.000 2.277 120 D HA 0.119 4.760 4.640 0.001 0.000 0.209 120 D C 0.021 176.346 176.300 0.041 0.000 0.970 120 D CA 0.924 54.934 54.000 0.016 0.000 0.874 120 D CB 0.759 41.575 40.800 0.028 0.000 0.982 120 D HN 0.287 nan 8.370 nan 0.000 0.504 121 V N 1.449 121.395 119.914 0.054 0.000 2.760 121 V HA 0.391 4.512 4.120 0.001 0.000 0.309 121 V C -0.466 175.677 176.094 0.081 0.000 1.077 121 V CA -0.738 61.604 62.300 0.071 0.000 0.910 121 V CB 2.956 34.823 31.823 0.072 0.000 1.008 121 V HN -0.115 nan 8.190 nan 0.000 0.424 122 I N 3.404 124.024 120.570 0.084 0.000 2.406 122 I HA 0.435 4.606 4.170 0.001 0.000 0.290 122 I C -0.469 175.700 176.117 0.088 0.000 0.999 122 I CA -0.396 60.961 61.300 0.094 0.000 1.124 122 I CB 1.911 39.967 38.000 0.094 0.000 1.289 122 I HN 0.690 nan 8.210 nan 0.000 0.441 123 N N 7.141 125.895 118.700 0.091 0.000 2.424 123 N HA 0.517 5.258 4.740 0.001 0.000 0.271 123 N C -1.170 174.394 175.510 0.090 0.000 0.985 123 N CA -0.412 52.687 53.050 0.082 0.000 0.921 123 N CB 1.087 39.616 38.487 0.071 0.000 1.149 123 N HN 0.489 nan 8.380 nan 0.000 0.492 124 M N 2.433 122.087 119.600 0.089 0.000 2.016 124 M HA 0.219 4.699 4.480 0.001 0.000 0.315 124 M C -0.520 175.842 176.300 0.105 0.000 0.930 124 M CA -0.410 54.949 55.300 0.099 0.000 0.899 124 M CB 1.228 33.886 32.600 0.097 0.000 1.401 124 M HN 0.416 nan 8.290 nan 0.000 0.386 125 S N 4.630 120.409 115.700 0.133 0.000 4.120 125 S HA 0.467 4.937 4.470 0.001 0.000 0.196 125 S C -0.532 174.182 174.600 0.189 0.000 1.447 125 S CA -0.490 57.812 58.200 0.170 0.000 0.939 125 S CB -0.838 62.480 63.200 0.196 0.000 1.496 125 S HN 0.549 nan 8.310 nan 0.000 0.460 126 L N -1.792 119.498 121.223 0.112 0.000 2.838 126 L HA 1.065 5.405 4.340 0.001 0.000 0.266 126 L C -0.448 176.460 176.870 0.062 0.000 1.040 126 L CA -0.813 54.066 54.840 0.066 0.000 0.906 126 L CB 0.905 42.997 42.059 0.055 0.000 1.501 126 L HN 0.189 nan 8.230 nan 0.000 0.407 127 G N -1.750 107.079 108.800 0.048 0.000 2.489 127 G HA2 0.708 4.668 3.960 0.001 0.000 0.291 127 G HA3 0.708 4.668 3.960 0.001 0.000 0.291 127 G C -1.479 173.463 174.900 0.071 0.000 1.487 127 G CA -0.067 45.073 45.100 0.068 0.000 0.795 127 G HN 1.137 nan 8.290 nan 0.000 0.513 128 G N -1.497 107.382 108.800 0.133 0.000 2.642 128 G HA2 0.726 4.686 3.960 0.001 0.000 0.293 128 G HA3 0.726 4.686 3.960 0.001 0.000 0.293 128 G C 0.814 175.829 174.900 0.191 0.000 1.341 128 G CA 0.407 45.587 45.100 0.134 0.000 0.916 128 G HN 1.574 nan 8.290 nan 0.000 0.474 129 A N -0.018 122.891 122.820 0.149 0.000 1.972 129 A HA 0.314 4.635 4.320 0.001 0.000 0.219 129 A C 1.481 179.219 177.584 0.257 0.000 1.169 129 A CA 1.691 53.825 52.037 0.161 0.000 0.635 129 A CB -0.298 18.758 19.000 0.094 0.000 0.810 129 A HN 0.638 nan 8.150 nan 0.000 0.446 130 S N -2.453 113.366 115.700 0.198 0.000 2.648 130 S HA 0.649 5.119 4.470 0.001 0.000 0.305 130 S C 0.431 174.898 174.600 -0.222 0.000 1.094 130 S CA -0.353 57.829 58.200 -0.030 0.000 0.983 130 S CB 1.770 64.978 63.200 0.013 0.000 1.101 130 S HN 0.614 nan 8.310 nan 0.000 0.514 131 G N 0.562 108.857 108.800 -0.841 0.000 3.039 131 G HA2 0.777 4.737 3.960 0.001 0.000 0.159 131 G HA3 0.777 4.737 3.960 0.001 0.000 0.159 131 G C -0.794 173.723 174.900 -0.638 0.000 1.284 131 G CA -0.344 44.325 45.100 -0.718 0.000 0.996 131 G HN 1.272 nan 8.290 nan 0.000 0.592 132 S N -2.995 112.459 115.700 -0.411 0.000 2.580 132 S HA 0.340 4.811 4.470 0.001 0.000 0.281 132 S C 0.594 175.062 174.600 -0.219 0.000 1.129 132 S CA 0.423 58.391 58.200 -0.386 0.000 0.862 132 S CB 1.052 63.881 63.200 -0.619 0.000 1.090 132 S HN 0.609 nan 8.310 nan 0.000 0.451 133 T N 1.956 116.405 114.554 -0.174 0.000 2.699 133 T HA -0.114 4.236 4.350 0.001 0.000 0.268 133 T C 2.195 176.801 174.700 -0.156 0.000 1.036 133 T CA 2.005 64.018 62.100 -0.145 0.000 1.147 133 T CB -0.904 67.902 68.868 -0.104 0.000 0.862 133 T HN 1.088 nan 8.240 nan 0.000 0.446 134 A N 1.223 123.959 122.820 -0.140 0.000 1.902 134 A HA 0.001 4.321 4.320 0.001 0.000 0.217 134 A C 2.332 179.844 177.584 -0.120 0.000 1.181 134 A CA 1.739 53.709 52.037 -0.112 0.000 0.623 134 A CB -0.707 18.243 19.000 -0.083 0.000 0.818 134 A HN 0.513 nan 8.150 nan 0.000 0.443 135 M N -0.869 118.648 119.600 -0.139 0.000 2.156 135 M HA -0.113 4.368 4.480 0.001 0.000 0.264 135 M C 2.177 178.358 176.300 -0.197 0.000 1.067 135 M CA 2.118 57.368 55.300 -0.083 0.000 1.131 135 M CB -0.161 32.443 32.600 0.007 0.000 1.368 135 M HN 0.434 nan 8.290 nan 0.000 0.416 136 K N -0.227 119.917 120.400 -0.426 0.000 2.057 136 K HA -0.241 4.079 4.320 0.001 0.000 0.207 136 K C 1.942 178.307 176.600 -0.391 0.000 1.049 136 K CA 1.809 57.610 56.287 -0.810 0.000 0.931 136 K CB -0.025 31.975 32.500 -0.833 0.000 0.714 136 K HN 0.280 nan 8.250 nan 0.000 0.440 137 Q N 0.133 119.789 119.800 -0.239 0.000 2.084 137 Q HA -0.094 4.246 4.340 0.001 0.000 0.202 137 Q C 1.870 177.807 176.000 -0.104 0.000 0.978 137 Q CA 2.008 57.726 55.803 -0.143 0.000 0.844 137 Q CB -0.305 28.369 28.738 -0.106 0.000 0.898 137 Q HN 0.449 nan 8.270 nan 0.000 0.426 138 A N -0.243 122.520 122.820 -0.095 0.000 1.877 138 A HA -0.169 4.152 4.320 0.001 0.000 0.216 138 A C 2.196 179.762 177.584 -0.030 0.000 1.186 138 A CA 1.955 53.961 52.037 -0.052 0.000 0.620 138 A CB -1.096 17.881 19.000 -0.038 0.000 0.822 138 A HN 0.351 nan 8.150 nan 0.000 0.443 139 V N -1.964 117.924 119.914 -0.044 0.000 2.453 139 V HA -0.163 3.958 4.120 0.001 0.000 0.247 139 V C 1.757 177.863 176.094 0.020 0.000 1.048 139 V CA 2.248 64.548 62.300 0.001 0.000 1.049 139 V CB -0.955 30.883 31.823 0.024 0.000 0.672 139 V HN 0.362 nan 8.190 nan 0.000 0.457 140 D N 1.116 121.499 120.400 -0.030 0.000 2.117 140 D HA -0.128 4.513 4.640 0.001 0.000 0.198 140 D C 2.120 178.455 176.300 0.058 0.000 0.982 140 D CA 1.923 55.939 54.000 0.027 0.000 0.828 140 D CB -0.468 40.313 40.800 -0.032 0.000 0.967 140 D HN 0.655 nan 8.370 nan 0.000 0.464 141 N N 0.370 119.077 118.700 0.012 0.000 2.142 141 N HA -0.095 4.645 4.740 0.001 0.000 0.186 141 N C 1.819 177.343 175.510 0.023 0.000 1.023 141 N CA 1.061 54.114 53.050 0.005 0.000 0.852 141 N CB 0.032 38.508 38.487 -0.017 0.000 0.998 141 N HN 0.062 nan 8.380 nan 0.000 0.424 142 A N 0.537 123.382 122.820 0.042 0.000 1.883 142 A HA -0.221 4.100 4.320 0.001 0.000 0.217 142 A C 2.034 179.681 177.584 0.105 0.000 1.186 142 A CA 1.261 53.331 52.037 0.056 0.000 0.624 142 A CB -0.983 18.057 19.000 0.066 0.000 0.822 142 A HN 0.460 nan 8.150 nan 0.000 0.444 143 Y N 0.564 120.859 120.300 -0.009 0.000 2.145 143 Y HA -0.046 4.505 4.550 0.001 0.000 0.286 143 Y C 2.670 178.563 175.900 -0.011 0.000 1.145 143 Y CA 0.997 59.095 58.100 -0.004 0.000 1.148 143 Y CB -0.702 37.760 38.460 0.003 0.000 0.981 143 Y HN 0.296 nan 8.280 nan 0.000 0.507 144 A N 0.173 122.977 122.820 -0.025 0.000 2.070 144 A HA -0.146 4.174 4.320 0.001 0.000 0.220 144 A C 2.165 179.680 177.584 -0.115 0.000 1.159 144 A CA 1.421 53.389 52.037 -0.116 0.000 0.656 144 A CB -0.516 18.460 19.000 -0.040 0.000 0.800 144 A HN 0.499 nan 8.150 nan 0.000 0.453 145 R N -1.521 118.937 120.500 -0.071 0.000 2.320 145 R HA 0.207 4.547 4.340 0.001 0.000 0.211 145 R C 1.107 177.364 176.300 -0.072 0.000 0.931 145 R CA 0.531 56.592 56.100 -0.064 0.000 1.071 145 R CB -0.000 30.274 30.300 -0.043 0.000 1.025 145 R HN 0.663 nan 8.270 nan 0.000 0.495 146 G N 0.458 109.196 108.800 -0.104 0.000 2.159 146 G HA2 -0.226 3.735 3.960 0.001 0.000 0.227 146 G HA3 -0.226 3.735 3.960 0.001 0.000 0.227 146 G C 0.051 174.936 174.900 -0.025 0.000 0.986 146 G CA -0.178 44.868 45.100 -0.090 0.000 0.651 146 G HN 0.119 nan 8.290 nan 0.000 0.523 147 V N 1.166 121.094 119.914 0.023 0.000 2.465 147 V HA 0.524 4.645 4.120 0.001 0.000 0.279 147 V C 1.007 177.195 176.094 0.157 0.000 1.045 147 V CA -0.756 61.586 62.300 0.069 0.000 0.938 147 V CB 1.845 33.705 31.823 0.062 0.000 0.986 147 V HN 0.218 nan 8.190 nan 0.000 0.467 148 V N 5.963 125.956 119.914 0.132 0.000 2.427 148 V HA 0.192 4.312 4.120 0.001 0.000 0.268 148 V C 0.104 176.270 176.094 0.120 0.000 1.046 148 V CA -0.148 62.248 62.300 0.160 0.000 0.970 148 V CB 1.302 33.192 31.823 0.113 0.000 1.001 148 V HN 0.627 nan 8.190 nan 0.000 0.476 149 V N 6.595 126.570 119.914 0.102 0.000 2.370 149 V HA 0.479 4.599 4.120 0.001 0.000 0.283 149 V C -0.093 176.018 176.094 0.027 0.000 1.023 149 V CA -0.456 61.879 62.300 0.059 0.000 0.857 149 V CB 1.612 33.460 31.823 0.042 0.000 0.985 149 V HN 0.602 nan 8.190 nan 0.000 0.443 150 V N 3.542 123.483 119.914 0.046 0.000 2.604 150 V HA 0.963 5.083 4.120 0.001 0.000 0.305 150 V C 0.135 176.257 176.094 0.048 0.000 1.043 150 V CA -0.469 61.855 62.300 0.039 0.000 0.888 150 V CB 1.695 33.548 31.823 0.051 0.000 0.995 150 V HN 1.029 nan 8.190 nan 0.000 0.429 151 A N 2.767 125.609 122.820 0.037 0.000 2.539 151 A HA 0.942 5.263 4.320 0.001 0.000 0.296 151 A C -0.260 177.346 177.584 0.036 0.000 1.073 151 A CA -0.331 51.733 52.037 0.044 0.000 0.700 151 A CB 1.663 20.687 19.000 0.039 0.000 1.296 151 A HN 1.541 nan 8.150 nan 0.000 0.405 152 A N 0.569 123.421 122.820 0.053 0.000 2.450 152 A HA 0.543 4.864 4.320 0.001 0.000 0.255 152 A C 1.312 178.907 177.584 0.018 0.000 1.096 152 A CA 0.338 52.408 52.037 0.055 0.000 0.778 152 A CB 0.034 19.085 19.000 0.086 0.000 1.031 152 A HN 2.160 nan 8.150 nan 0.000 0.494 153 A N 2.351 125.171 122.820 0.001 0.000 2.015 153 A HA 0.440 4.760 4.320 0.001 0.000 0.219 153 A C 1.405 178.962 177.584 -0.045 0.000 1.163 153 A CA 1.634 53.642 52.037 -0.049 0.000 0.646 153 A CB -0.692 18.265 19.000 -0.071 0.000 0.806 153 A HN 2.748 nan 8.150 nan 0.000 0.448 154 G N -1.833 106.974 108.800 0.011 0.000 2.362 154 G HA2 0.129 4.089 3.960 0.001 0.000 0.656 154 G HA3 0.129 4.089 3.960 0.001 0.000 0.656 154 G C -0.968 173.981 174.900 0.080 0.000 1.376 154 G CA -0.302 44.811 45.100 0.022 0.000 0.971 154 G HN 0.174 nan 8.290 nan 0.000 0.636 155 N N 0.243 118.995 118.700 0.086 0.000 2.535 155 N HA 0.276 5.016 4.740 0.001 0.000 0.294 155 N C 0.898 176.479 175.510 0.118 0.000 1.408 155 N CA 0.198 53.348 53.050 0.166 0.000 0.927 155 N CB 1.198 39.724 38.487 0.067 0.000 1.276 155 N HN 0.380 nan 8.380 nan 0.000 0.505 156 S N -0.618 115.124 115.700 0.069 0.000 2.577 156 S HA 0.285 4.756 4.470 0.001 0.000 0.219 156 S C 1.377 176.002 174.600 0.041 0.000 0.962 156 S CA -0.038 58.188 58.200 0.043 0.000 0.921 156 S CB 0.384 63.590 63.200 0.011 0.000 0.789 156 S HN 0.641 nan 8.310 nan 0.000 0.497 157 G N 3.041 111.871 108.800 0.051 0.000 2.578 157 G HA2 -0.310 3.651 3.960 0.001 0.000 0.284 157 G HA3 -0.310 3.651 3.960 0.001 0.000 0.284 157 G C -0.405 174.501 174.900 0.009 0.000 1.283 157 G CA 0.154 45.272 45.100 0.029 0.000 0.944 157 G HN 0.788 nan 8.290 nan 0.000 0.558 158 N N -2.025 116.704 118.700 0.049 0.000 2.258 158 N HA 0.629 5.370 4.740 0.001 0.000 0.299 158 N C -0.900 174.671 175.510 0.102 0.000 1.047 158 N CA -0.247 52.855 53.050 0.085 0.000 0.814 158 N CB 2.297 40.905 38.487 0.201 0.000 1.413 158 N HN 0.505 nan 8.380 nan 0.000 0.478 159 S N 1.306 117.065 115.700 0.099 0.000 2.328 159 S HA 0.582 5.053 4.470 0.001 0.000 0.204 159 S C 1.042 175.696 174.600 0.091 0.000 1.475 159 S CA -0.207 58.041 58.200 0.080 0.000 1.148 159 S CB 0.096 63.330 63.200 0.055 0.000 1.077 159 S HN 1.120 nan 8.310 nan 0.000 0.479 160 G N 2.990 111.851 108.800 0.102 0.000 2.601 160 G HA2 -0.317 3.644 3.960 0.001 0.000 0.306 160 G HA3 -0.317 3.644 3.960 0.001 0.000 0.306 160 G C 0.709 175.647 174.900 0.062 0.000 1.172 160 G CA 0.431 45.575 45.100 0.073 0.000 0.966 160 G HN 0.665 nan 8.290 nan 0.000 0.542 161 S N 1.263 116.962 115.700 -0.002 0.000 2.575 161 S HA 0.412 4.883 4.470 0.001 0.000 0.237 161 S C 0.508 175.168 174.600 0.100 0.000 0.975 161 S CA 0.731 58.866 58.200 -0.110 0.000 0.960 161 S CB 0.614 63.693 63.200 -0.201 0.000 0.822 161 S HN 0.775 nan 8.310 nan 0.000 0.472 162 T N 3.481 118.124 114.554 0.148 0.000 2.799 162 T HA 0.097 4.448 4.350 0.001 0.000 0.296 162 T C 0.151 174.942 174.700 0.153 0.000 0.947 162 T CA -0.064 62.111 62.100 0.125 0.000 1.141 162 T CB 0.037 68.949 68.868 0.073 0.000 0.891 162 T HN 0.345 nan 8.240 nan 0.000 0.533 163 N N 2.286 121.045 118.700 0.098 0.000 2.420 163 N HA 0.103 4.843 4.740 0.001 0.000 0.262 163 N C 1.039 176.509 175.510 -0.066 0.000 1.144 163 N CA -0.267 52.774 53.050 -0.016 0.000 0.952 163 N CB 0.489 38.971 38.487 -0.008 0.000 1.081 163 N HN 0.635 nan 8.380 nan 0.000 0.480 164 T N 1.456 115.932 114.554 -0.130 0.000 3.174 164 T HA 0.246 4.596 4.350 0.001 0.000 0.269 164 T C 0.542 175.161 174.700 -0.134 0.000 1.017 164 T CA -0.473 61.568 62.100 -0.099 0.000 0.899 164 T CB -0.096 68.731 68.868 -0.069 0.000 1.077 164 T HN 0.271 nan 8.240 nan 0.000 0.552 165 I N 3.153 123.607 120.570 -0.194 0.000 2.533 165 I HA 0.361 4.532 4.170 0.001 0.000 0.284 165 I C 1.300 177.248 176.117 -0.282 0.000 1.109 165 I CA -0.238 60.923 61.300 -0.232 0.000 1.412 165 I CB -0.005 37.830 38.000 -0.275 0.000 1.396 165 I HN 0.329 nan 8.210 nan 0.000 0.543 166 G N 6.171 114.831 108.800 -0.233 0.000 2.557 166 G HA2 0.394 4.355 3.960 0.001 0.000 0.292 166 G HA3 0.394 4.355 3.960 0.001 0.000 0.292 166 G C -1.188 173.459 174.900 -0.421 0.000 1.237 166 G CA -0.351 44.613 45.100 -0.226 0.000 0.978 166 G HN 0.442 nan 8.290 nan 0.000 0.498 167 Y N -0.198 120.029 120.300 -0.121 0.000 2.387 167 Y HA 0.352 4.903 4.550 0.001 0.000 0.330 167 Y C -1.108 174.766 175.900 -0.044 0.000 1.133 167 Y CA -1.918 56.063 58.100 -0.200 0.000 1.152 167 Y CB 2.536 40.858 38.460 -0.230 0.000 1.215 167 Y HN 0.326 nan 8.280 nan 0.000 0.466 168 P HA 0.013 nan 4.420 nan 0.000 0.249 168 P C 0.780 178.045 177.300 -0.059 0.000 1.229 168 P CA 0.832 63.989 63.100 0.095 0.000 0.788 168 P CB 0.178 32.056 31.700 0.298 0.000 1.072 169 A N 1.304 124.052 122.820 -0.120 0.000 1.986 169 A HA -0.207 4.113 4.320 0.001 0.000 0.220 169 A C 2.351 179.801 177.584 -0.224 0.000 1.171 169 A CA 1.672 53.628 52.037 -0.134 0.000 0.640 169 A CB -1.171 17.755 19.000 -0.124 0.000 0.811 169 A HN 0.139 nan 8.150 nan 0.000 0.451 170 K N -1.589 118.535 120.400 -0.459 0.000 2.147 170 K HA -0.112 4.209 4.320 0.001 0.000 0.205 170 K C -0.405 176.032 176.600 -0.272 0.000 1.049 170 K CA 0.434 56.413 56.287 -0.514 0.000 0.936 170 K CB -0.214 31.667 32.500 -1.032 0.000 0.722 170 K HN 0.504 nan 8.250 nan 0.000 0.446 171 Y N 2.011 122.273 120.300 -0.064 0.000 2.597 171 Y HA -0.098 4.452 4.550 0.001 0.000 0.336 171 Y C 1.227 177.091 175.900 -0.060 0.000 1.216 171 Y CA -0.493 57.606 58.100 -0.002 0.000 1.463 171 Y CB 0.323 38.805 38.460 0.036 0.000 1.303 171 Y HN 0.226 nan 8.280 nan 0.000 0.576 172 D N -1.200 119.274 120.400 0.123 0.000 2.378 172 D HA -0.141 4.500 4.640 0.001 0.000 0.222 172 D C 1.214 177.453 176.300 -0.101 0.000 0.980 172 D CA 1.124 55.129 54.000 0.009 0.000 0.907 172 D CB -0.515 40.299 40.800 0.024 0.000 0.899 172 D HN 0.416 nan 8.370 nan 0.000 0.527 173 S N -0.798 114.827 115.700 -0.125 0.000 2.575 173 S HA 0.215 4.686 4.470 0.001 0.000 0.215 173 S C 0.625 174.934 174.600 -0.485 0.000 0.966 173 S CA -0.572 57.369 58.200 -0.433 0.000 0.911 173 S CB 0.064 63.163 63.200 -0.167 0.000 0.780 173 S HN 0.063 nan 8.310 nan 0.000 0.514 174 V N 2.127 121.919 119.914 -0.203 0.000 2.555 174 V HA 0.459 4.580 4.120 0.001 0.000 0.302 174 V C -0.219 175.809 176.094 -0.110 0.000 1.038 174 V CA -1.035 61.193 62.300 -0.119 0.000 0.887 174 V CB 1.679 33.508 31.823 0.010 0.000 0.991 174 V HN 0.369 nan 8.190 nan 0.000 0.434 175 I N 3.811 124.331 120.570 -0.083 0.000 2.379 175 I HA 0.434 4.605 4.170 0.001 0.000 0.290 175 I C 0.747 176.843 176.117 -0.036 0.000 1.063 175 I CA 0.054 61.323 61.300 -0.053 0.000 1.351 175 I CB 1.119 39.106 38.000 -0.022 0.000 1.410 175 I HN 0.718 nan 8.210 nan 0.000 0.505 176 A N 7.346 130.136 122.820 -0.049 0.000 2.302 176 A HA 0.577 4.898 4.320 0.001 0.000 0.295 176 A C -0.287 177.276 177.584 -0.035 0.000 1.235 176 A CA -0.385 51.618 52.037 -0.056 0.000 0.876 176 A CB 0.360 19.302 19.000 -0.097 0.000 1.133 176 A HN 0.494 nan 8.150 nan 0.000 0.533 177 V N 3.224 123.131 119.914 -0.011 0.000 2.398 177 V HA 0.624 4.745 4.120 0.001 0.000 0.286 177 V C 1.024 177.123 176.094 0.008 0.000 1.026 177 V CA -0.034 62.272 62.300 0.009 0.000 0.868 177 V CB 1.268 33.116 31.823 0.042 0.000 0.982 177 V HN 1.066 nan 8.190 nan 0.000 0.443 178 G N 2.777 111.573 108.800 -0.006 0.000 2.531 178 G HA2 0.741 4.702 3.960 0.001 0.000 0.313 178 G HA3 0.741 4.702 3.960 0.001 0.000 0.313 178 G C -0.602 174.302 174.900 0.007 0.000 1.238 178 G CA -0.258 44.830 45.100 -0.021 0.000 0.994 178 G HN 1.094 nan 8.290 nan 0.000 0.493 179 A N -0.858 121.947 122.820 -0.025 0.000 2.355 179 A HA 0.758 5.079 4.320 0.001 0.000 0.317 179 A C -0.167 177.370 177.584 -0.078 0.000 1.094 179 A CA -0.403 51.627 52.037 -0.011 0.000 0.764 179 A CB 1.561 20.615 19.000 0.090 0.000 1.230 179 A HN 1.878 nan 8.150 nan 0.000 0.448 180 V N -0.103 119.807 119.914 -0.007 0.000 3.113 180 V HA 0.871 4.991 4.120 0.001 0.000 0.316 180 V C -0.417 175.712 176.094 0.059 0.000 1.125 180 V CA -0.658 61.645 62.300 0.005 0.000 1.026 180 V CB 1.738 33.588 31.823 0.045 0.000 1.080 180 V HN 0.968 nan 8.190 nan 0.000 0.444 181 D N 0.658 121.079 120.400 0.035 0.000 2.567 181 D HA 0.337 4.977 4.640 0.001 0.000 0.275 181 D C 1.332 177.598 176.300 -0.057 0.000 1.195 181 D CA 0.145 54.167 54.000 0.037 0.000 1.087 181 D CB 0.580 41.361 40.800 -0.030 0.000 1.165 181 D HN 0.740 nan 8.370 nan 0.000 0.609 182 S N -1.228 114.222 115.700 -0.417 0.000 2.469 182 S HA -0.140 4.331 4.470 0.001 0.000 0.238 182 S C 0.894 175.338 174.600 -0.259 0.000 0.998 182 S CA 0.433 58.197 58.200 -0.726 0.000 0.957 182 S CB -0.593 61.988 63.200 -1.033 0.000 0.764 182 S HN 0.451 nan 8.310 nan 0.000 0.514 183 N N 0.911 119.520 118.700 -0.152 0.000 2.270 183 N HA 0.210 4.951 4.740 0.001 0.000 0.198 183 N C -0.095 175.393 175.510 -0.038 0.000 1.117 183 N CA 0.507 53.509 53.050 -0.080 0.000 0.845 183 N CB 0.319 38.765 38.487 -0.068 0.000 0.980 183 N HN 0.342 nan 8.380 nan 0.000 0.486 184 S N 0.037 115.727 115.700 -0.017 0.000 3.382 184 S HA -0.180 4.291 4.470 0.001 0.000 0.293 184 S C -0.118 174.491 174.600 0.016 0.000 1.262 184 S CA 0.431 58.636 58.200 0.009 0.000 0.969 184 S CB -1.770 61.429 63.200 -0.001 0.000 1.136 184 S HN 0.571 nan 8.310 nan 0.000 0.635 185 N N 0.814 119.520 118.700 0.009 0.000 2.509 185 N HA 0.370 5.111 4.740 0.001 0.000 0.287 185 N C 0.018 175.548 175.510 0.033 0.000 1.121 185 N CA -0.797 52.273 53.050 0.033 0.000 0.977 185 N CB 0.556 39.041 38.487 -0.004 0.000 1.167 185 N HN 0.294 nan 8.380 nan 0.000 0.476 186 R N 1.446 121.991 120.500 0.075 0.000 2.537 186 R HA 0.233 4.573 4.340 0.001 0.000 0.280 186 R C -0.599 175.593 176.300 -0.180 0.000 1.058 186 R CA -0.398 55.660 56.100 -0.069 0.000 1.057 186 R CB 0.324 30.488 30.300 -0.225 0.000 0.973 186 R HN 0.598 nan 8.270 nan 0.000 0.438 187 A N 3.426 126.053 122.820 -0.322 0.000 2.388 187 A HA 0.174 4.494 4.320 0.001 0.000 0.257 187 A C 1.030 178.288 177.584 -0.543 0.000 1.095 187 A CA -0.306 51.413 52.037 -0.532 0.000 0.791 187 A CB 0.873 19.223 19.000 -1.083 0.000 1.029 187 A HN 0.990 nan 8.150 nan 0.000 0.489 188 S N 1.074 116.566 115.700 -0.346 0.000 2.383 188 S HA -0.199 4.271 4.470 0.001 0.000 0.229 188 S C 1.366 175.892 174.600 -0.123 0.000 1.030 188 S CA 2.173 60.272 58.200 -0.167 0.000 1.002 188 S CB -0.617 62.562 63.200 -0.035 0.000 0.829 188 S HN 0.943 nan 8.310 nan 0.000 0.467 189 F N 1.818 121.766 119.950 -0.004 0.000 2.502 189 F HA 0.339 4.867 4.527 0.001 0.000 0.298 189 F C 1.038 176.827 175.800 -0.017 0.000 1.111 189 F CA -0.375 57.622 58.000 -0.005 0.000 1.445 189 F CB -1.012 37.990 39.000 0.003 0.000 1.081 189 F HN -0.059 nan 8.300 nan 0.000 0.558 190 S N 1.393 116.924 115.700 -0.281 0.000 2.525 190 S HA 0.129 4.599 4.470 0.001 0.000 0.285 190 S C 0.536 175.088 174.600 -0.080 0.000 1.283 190 S CA -0.419 57.703 58.200 -0.131 0.000 1.072 190 S CB -0.111 62.923 63.200 -0.277 0.000 0.867 190 S HN 0.393 nan 8.310 nan 0.000 0.492 191 S N 2.717 118.389 115.700 -0.047 0.000 2.576 191 S HA 0.361 4.831 4.470 0.001 0.000 0.272 191 S C 0.083 174.545 174.600 -0.230 0.000 1.352 191 S CA -0.326 57.808 58.200 -0.110 0.000 1.021 191 S CB 0.763 63.903 63.200 -0.100 0.000 0.887 191 S HN 0.841 nan 8.310 nan 0.000 0.542 192 V N -1.060 118.645 119.914 -0.348 0.000 3.074 192 V HA 1.101 5.221 4.120 0.001 0.000 0.314 192 V C 0.092 175.655 176.094 -0.886 0.000 1.117 192 V CA -0.140 61.745 62.300 -0.693 0.000 1.014 192 V CB 1.308 32.596 31.823 -0.891 0.000 1.057 192 V HN 1.200 nan 8.190 nan 0.000 0.438 193 G N 0.187 108.244 108.800 -1.239 0.000 2.350 193 G HA2 0.592 4.553 3.960 0.001 0.000 0.304 193 G HA3 0.592 4.553 3.960 0.001 0.000 0.304 193 G C 0.263 174.920 174.900 -0.404 0.000 1.421 193 G CA -0.127 44.496 45.100 -0.795 0.000 0.934 193 G HN 1.711 nan 8.290 nan 0.000 0.632 194 A N -0.612 122.147 122.820 -0.101 0.000 2.024 194 A HA 0.087 4.407 4.320 0.001 0.000 0.220 194 A C 1.849 179.396 177.584 -0.062 0.000 1.164 194 A CA 2.498 54.529 52.037 -0.010 0.000 0.643 194 A CB -0.315 18.708 19.000 0.038 0.000 0.806 194 A HN 0.690 nan 8.150 nan 0.000 0.451 195 E N -0.945 119.186 120.200 -0.115 0.000 2.435 195 E HA 0.118 4.468 4.350 0.001 0.000 0.195 195 E C 0.347 176.876 176.600 -0.118 0.000 1.029 195 E CA -0.298 56.035 56.400 -0.112 0.000 0.865 195 E CB -0.187 29.426 29.700 -0.146 0.000 0.833 195 E HN 0.480 nan 8.360 nan 0.000 0.510 196 L N 1.286 122.417 121.223 -0.153 0.000 2.578 196 L HA -0.073 4.267 4.340 0.001 0.000 0.279 196 L C 1.079 177.906 176.870 -0.073 0.000 1.227 196 L CA 0.970 55.729 54.840 -0.135 0.000 0.900 196 L CB 0.665 42.610 42.059 -0.190 0.000 1.144 196 L HN 0.022 nan 8.230 nan 0.000 0.496 197 E N 3.284 123.454 120.200 -0.050 0.000 2.279 197 E HA 0.210 4.561 4.350 0.001 0.000 0.199 197 E C -0.406 176.195 176.600 0.002 0.000 0.893 197 E CA 0.618 57.007 56.400 -0.020 0.000 0.978 197 E CB 0.668 30.354 29.700 -0.022 0.000 0.964 197 E HN 0.537 nan 8.360 nan 0.000 0.486 198 V N -1.361 118.555 119.914 0.003 0.000 3.181 198 V HA 0.589 4.709 4.120 0.001 0.000 0.308 198 V C -0.770 175.337 176.094 0.021 0.000 1.214 198 V CA -1.191 61.121 62.300 0.021 0.000 1.053 198 V CB 1.926 33.765 31.823 0.027 0.000 1.069 198 V HN -0.014 nan 8.190 nan 0.000 0.441 199 M N 1.592 121.212 119.600 0.033 0.000 2.598 199 M HA 0.952 5.432 4.480 0.001 0.000 0.317 199 M C -0.194 176.118 176.300 0.020 0.000 1.179 199 M CA -0.386 54.934 55.300 0.032 0.000 0.936 199 M CB 1.752 34.390 32.600 0.063 0.000 1.713 199 M HN 1.324 nan 8.290 nan 0.000 0.460 200 A N 2.304 125.126 122.820 0.005 0.000 2.609 200 A HA 0.900 5.220 4.320 0.001 0.000 0.291 200 A C -2.879 174.637 177.584 -0.114 0.000 1.096 200 A CA -1.473 50.529 52.037 -0.057 0.000 0.684 200 A CB 1.303 20.298 19.000 -0.008 0.000 1.282 200 A HN 0.504 nan 8.150 nan 0.000 0.412 201 P HA 0.247 nan 4.420 nan 0.000 0.263 201 P C 0.682 177.946 177.300 -0.061 0.000 1.195 201 P CA 1.110 64.072 63.100 -0.230 0.000 0.762 201 P CB 0.793 32.118 31.700 -0.625 0.000 0.799 202 G N 1.968 110.854 108.800 0.144 0.000 3.040 202 G HA2 0.384 4.345 3.960 0.001 0.000 0.214 202 G HA3 0.384 4.345 3.960 0.001 0.000 0.214 202 G C 0.001 175.129 174.900 0.380 0.000 1.093 202 G CA 0.233 45.490 45.100 0.261 0.000 0.931 202 G HN 0.673 nan 8.290 nan 0.000 0.632 203 A N 0.143 123.181 122.820 0.364 0.000 2.304 203 A HA 0.644 4.965 4.320 0.001 0.000 0.323 203 A C 1.178 178.970 177.584 0.347 0.000 1.195 203 A CA 0.291 52.549 52.037 0.368 0.000 0.826 203 A CB 0.465 19.634 19.000 0.281 0.000 1.184 203 A HN 1.697 nan 8.150 nan 0.000 0.496 204 G N 1.203 110.168 108.800 0.276 0.000 2.272 204 G HA2 -0.096 3.865 3.960 0.001 0.000 0.280 204 G HA3 -0.096 3.865 3.960 0.001 0.000 0.280 204 G C -0.027 175.094 174.900 0.367 0.000 1.067 204 G CA 0.194 45.457 45.100 0.272 0.000 0.902 204 G HN 1.347 nan 8.290 nan 0.000 0.500 205 V N 0.844 120.950 119.914 0.320 0.000 2.408 205 V HA 0.414 4.535 4.120 0.001 0.000 0.267 205 V C 0.337 176.668 176.094 0.395 0.000 1.047 205 V CA -0.886 61.601 62.300 0.312 0.000 0.937 205 V CB 1.008 33.009 31.823 0.297 0.000 0.999 205 V HN 0.360 nan 8.190 nan 0.000 0.472 206 Y N 4.588 124.985 120.300 0.162 0.000 2.313 206 Y HA 0.628 5.179 4.550 0.001 0.000 0.332 206 Y C 0.387 176.282 175.900 -0.009 0.000 1.071 206 Y CA 0.389 58.572 58.100 0.139 0.000 1.169 206 Y CB 1.469 39.990 38.460 0.103 0.000 1.192 206 Y HN 0.716 nan 8.280 nan 0.000 0.487 207 S N 2.160 117.590 115.700 -0.450 0.000 2.727 207 S HA 0.442 4.913 4.470 0.001 0.000 0.278 207 S C -1.163 173.200 174.600 -0.395 0.000 1.186 207 S CA -0.398 57.456 58.200 -0.577 0.000 0.836 207 S CB 0.421 63.027 63.200 -0.990 0.000 1.186 207 S HN 0.821 nan 8.310 nan 0.000 0.499 208 T N 0.835 115.199 114.554 -0.317 0.000 2.940 208 T HA 0.459 4.810 4.350 0.001 0.000 0.309 208 T C -0.866 173.749 174.700 -0.141 0.000 1.056 208 T CA 0.191 62.059 62.100 -0.385 0.000 1.137 208 T CB 0.230 68.679 68.868 -0.700 0.000 0.976 208 T HN 0.542 nan 8.240 nan 0.000 0.547 209 Y N 2.184 122.339 120.300 -0.241 0.000 2.513 209 Y HA 0.435 4.985 4.550 0.000 0.000 0.340 209 Y C -2.751 173.141 175.900 -0.014 0.000 1.055 209 Y CA -2.558 55.507 58.100 -0.059 0.000 1.020 209 Y CB 2.070 40.535 38.460 0.008 0.000 1.301 209 Y HN 0.527 nan 8.280 nan 0.000 0.453 210 P HA -0.021 nan 4.420 nan 0.000 0.263 210 P C -0.548 176.687 177.300 -0.109 0.000 1.162 210 P CA 1.861 64.819 63.100 -0.237 0.000 0.758 210 P CB 0.235 31.719 31.700 -0.360 0.000 0.773 211 T N 1.812 116.309 114.554 -0.094 0.000 4.010 211 T HA -0.174 4.176 4.350 0.001 0.000 0.368 211 T C 0.210 174.817 174.700 -0.156 0.000 0.758 211 T CA 0.635 62.675 62.100 -0.101 0.000 2.003 211 T CB -2.758 66.069 68.868 -0.068 0.000 1.806 211 T HN 0.820 nan 8.240 nan 0.000 0.852 212 N N -0.879 117.641 118.700 -0.301 0.000 2.710 212 N HA -0.199 4.541 4.740 0.001 0.000 0.249 212 N C 0.206 175.398 175.510 -0.529 0.000 1.059 212 N CA 1.251 53.901 53.050 -0.666 0.000 0.720 212 N CB -0.608 37.623 38.487 -0.427 0.000 0.983 212 N HN 0.775 nan 8.380 nan 0.000 0.544 213 T N -1.463 112.889 114.554 -0.337 0.000 2.633 213 T HA 0.720 5.071 4.350 0.001 0.000 0.262 213 T C -1.760 172.563 174.700 -0.629 0.000 0.920 213 T CA -0.448 61.467 62.100 -0.308 0.000 1.062 213 T CB 0.879 69.750 68.868 0.005 0.000 1.390 213 T HN 0.152 nan 8.240 nan 0.000 0.549 214 Y N -0.464 119.909 120.300 0.121 0.000 2.504 214 Y HA 0.744 5.295 4.550 0.001 0.000 0.344 214 Y C 0.047 175.916 175.900 -0.052 0.000 1.023 214 Y CA -0.938 57.100 58.100 -0.105 0.000 1.020 214 Y CB 2.117 40.328 38.460 -0.416 0.000 1.282 214 Y HN 0.877 nan 8.280 nan 0.000 0.454 215 A N 0.602 123.418 122.820 -0.006 0.000 2.569 215 A HA 0.898 5.218 4.320 0.001 0.000 0.290 215 A C -1.200 176.510 177.584 0.211 0.000 1.136 215 A CA -0.899 51.155 52.037 0.028 0.000 0.710 215 A CB 1.507 20.212 19.000 -0.493 0.000 1.303 215 A HN 0.546 nan 8.150 nan 0.000 0.413 216 T N 1.068 115.732 114.554 0.183 0.000 2.797 216 T HA 0.625 4.976 4.350 0.001 0.000 0.279 216 T C -0.952 173.738 174.700 -0.017 0.000 0.991 216 T CA -0.033 62.200 62.100 0.223 0.000 0.979 216 T CB 0.520 69.522 68.868 0.223 0.000 0.943 216 T HN 0.390 nan 8.240 nan 0.000 0.444 217 L N 3.488 124.666 121.223 -0.075 0.000 2.327 217 L HA 0.620 4.961 4.340 0.001 0.000 0.258 217 L C -0.281 176.555 176.870 -0.056 0.000 1.024 217 L CA -0.847 53.870 54.840 -0.204 0.000 0.825 217 L CB 2.012 43.755 42.059 -0.527 0.000 1.386 217 L HN 0.463 nan 8.230 nan 0.000 0.417 218 N N 0.261 118.903 118.700 -0.098 0.000 2.319 218 N HA 0.882 5.622 4.740 0.001 0.000 0.305 218 N C -0.476 174.859 175.510 -0.291 0.000 1.103 218 N CA -0.298 52.697 53.050 -0.093 0.000 0.815 218 N CB 2.310 40.702 38.487 -0.157 0.000 1.288 218 N HN 0.802 nan 8.380 nan 0.000 0.493 219 G N -0.693 107.966 108.800 -0.235 0.000 2.337 219 G HA2 0.150 4.111 3.960 0.001 0.000 0.310 219 G HA3 0.150 4.111 3.960 0.001 0.000 0.310 219 G C -0.409 174.621 174.900 0.217 0.000 1.534 219 G CA -0.641 44.316 45.100 -0.239 0.000 0.982 219 G HN 0.605 nan 8.290 nan 0.000 0.672 223 A N -0.428 122.535 122.820 0.239 0.000 1.872 223 A HA 0.000 4.321 4.320 0.001 0.000 0.214 223 A C 2.143 179.862 177.584 0.225 0.000 1.187 223 A CA 2.235 54.416 52.037 0.240 0.000 0.614 223 A CB -0.931 18.155 19.000 0.144 0.000 0.826 223 A HN 0.430 nan 8.150 nan 0.000 0.442 224 S N 0.139 115.928 115.700 0.148 0.000 2.372 224 S HA -0.135 4.335 4.470 0.001 0.000 0.227 224 S C -0.027 174.629 174.600 0.093 0.000 1.044 224 S CA 1.963 60.226 58.200 0.106 0.000 1.050 224 S CB -0.870 62.383 63.200 0.087 0.000 0.901 224 S HN 0.516 nan 8.310 nan 0.000 0.447 225 P HA -0.090 nan 4.420 nan 0.000 0.220 225 P C 0.571 177.847 177.300 -0.039 0.000 1.148 225 P CA 1.396 64.488 63.100 -0.012 0.000 0.803 225 P CB -0.316 31.336 31.700 -0.081 0.000 0.782 226 H N -0.508 118.570 119.070 0.013 0.000 2.387 226 H HA -0.066 4.490 4.556 0.001 0.000 0.299 226 H C 1.987 177.327 175.328 0.020 0.000 1.090 226 H CA 1.375 57.428 56.048 0.008 0.000 1.332 226 H CB -0.657 29.106 29.762 0.002 0.000 1.386 226 H HN -0.080 nan 8.280 nan 0.000 0.516 227 V N 0.208 120.212 119.914 0.151 0.000 2.488 227 V HA -0.142 3.979 4.120 0.001 0.000 0.246 227 V C 2.496 178.634 176.094 0.073 0.000 1.046 227 V CA 1.332 63.691 62.300 0.098 0.000 1.053 227 V CB -0.777 31.095 31.823 0.080 0.000 0.679 227 V HN 0.544 nan 8.190 nan 0.000 0.458 228 A N 0.826 123.685 122.820 0.064 0.000 1.930 228 A HA -0.055 4.265 4.320 0.001 0.000 0.217 228 A C 2.391 180.005 177.584 0.049 0.000 1.175 228 A CA 1.855 53.925 52.037 0.055 0.000 0.627 228 A CB -1.109 17.922 19.000 0.052 0.000 0.815 228 A HN 0.509 nan 8.150 nan 0.000 0.443 229 G N -0.531 108.290 108.800 0.034 0.000 2.408 229 G HA2 0.038 3.998 3.960 0.001 0.000 0.217 229 G HA3 0.038 3.998 3.960 0.001 0.000 0.217 229 G C 1.729 176.658 174.900 0.047 0.000 1.150 229 G CA 1.335 46.451 45.100 0.027 0.000 0.776 229 G HN 0.758 nan 8.290 nan 0.000 0.542 230 A N 1.304 124.160 122.820 0.060 0.000 1.902 230 A HA 0.236 4.556 4.320 0.001 0.000 0.217 230 A C 2.825 180.443 177.584 0.057 0.000 1.181 230 A CA 2.292 54.368 52.037 0.064 0.000 0.623 230 A CB -0.845 18.198 19.000 0.071 0.000 0.818 230 A HN 0.797 nan 8.150 nan 0.000 0.443 231 A N -0.186 122.668 122.820 0.058 0.000 1.940 231 A HA 0.130 4.451 4.320 0.001 0.000 0.219 231 A C 2.481 180.096 177.584 0.053 0.000 1.176 231 A CA 2.139 54.209 52.037 0.056 0.000 0.631 231 A CB -0.953 18.084 19.000 0.061 0.000 0.814 231 A HN 1.073 nan 8.150 nan 0.000 0.446 232 A N -0.264 122.589 122.820 0.054 0.000 1.898 232 A HA -0.007 4.313 4.320 0.001 0.000 0.216 232 A C 2.151 179.767 177.584 0.053 0.000 1.181 232 A CA 1.437 53.508 52.037 0.055 0.000 0.620 232 A CB -0.548 18.487 19.000 0.058 0.000 0.819 232 A HN 0.480 nan 8.150 nan 0.000 0.442 233 L N -0.657 120.599 121.223 0.054 0.000 2.056 233 L HA -0.145 4.196 4.340 0.001 0.000 0.207 233 L C 2.450 179.322 176.870 0.002 0.000 1.078 233 L CA 1.109 55.982 54.840 0.055 0.000 0.749 233 L CB -0.554 41.546 42.059 0.069 0.000 0.901 233 L HN 0.357 nan 8.230 nan 0.000 0.433 234 I N -0.189 120.389 120.570 0.014 0.000 2.226 234 I HA -0.310 3.860 4.170 0.001 0.000 0.245 234 I C 2.421 178.543 176.117 0.008 0.000 1.100 234 I CA 1.394 62.703 61.300 0.017 0.000 1.374 234 I CB -0.204 37.828 38.000 0.053 0.000 1.057 234 I HN 0.222 nan 8.210 nan 0.000 0.413 235 L N 0.303 121.538 121.223 0.021 0.000 2.141 235 L HA -0.167 4.173 4.340 0.001 0.000 0.209 235 L C 2.769 179.641 176.870 0.003 0.000 1.094 235 L CA 1.510 56.365 54.840 0.024 0.000 0.763 235 L CB -0.509 41.572 42.059 0.036 0.000 0.908 235 L HN 0.368 nan 8.230 nan 0.000 0.437 236 S N -0.592 115.109 115.700 0.002 0.000 2.428 236 S HA -0.210 4.261 4.470 0.001 0.000 0.230 236 S C 1.963 176.518 174.600 -0.074 0.000 1.014 236 S CA 0.980 59.203 58.200 0.038 0.000 0.957 236 S CB -0.120 63.158 63.200 0.131 0.000 0.784 236 S HN 0.371 nan 8.310 nan 0.000 0.499 237 K N 0.703 120.865 120.400 -0.398 0.000 2.098 237 K HA 0.042 4.362 4.320 0.001 0.000 0.203 237 K C -0.100 176.075 176.600 -0.710 0.000 1.051 237 K CA 0.768 56.432 56.287 -1.039 0.000 0.957 237 K CB 0.046 31.711 32.500 -1.391 0.000 0.738 237 K HN 0.549 nan 8.250 nan 0.000 0.447 238 H N 0.473 119.415 119.070 -0.214 0.000 2.423 238 H HA 0.172 4.729 4.556 0.001 0.000 0.237 238 H C -2.106 173.183 175.328 -0.064 0.000 1.391 238 H CA -1.842 54.136 56.048 -0.117 0.000 1.453 238 H CB 1.510 31.210 29.762 -0.102 0.000 1.484 238 H HN 0.181 nan 8.280 nan 0.000 0.505 239 P HA -0.138 nan 4.420 nan 0.000 0.234 239 P C 0.377 177.697 177.300 0.033 0.000 1.167 239 P CA 0.904 64.024 63.100 0.034 0.000 0.763 239 P CB 0.280 31.996 31.700 0.027 0.000 0.835 240 N N -1.239 117.487 118.700 0.043 0.000 2.422 240 N HA 0.003 4.744 4.740 0.001 0.000 0.181 240 N C 0.478 175.991 175.510 0.006 0.000 1.080 240 N CA -0.069 52.995 53.050 0.023 0.000 0.893 240 N CB -0.561 37.942 38.487 0.026 0.000 0.973 240 N HN -0.061 nan 8.380 nan 0.000 0.456 241 L N 1.592 122.821 121.223 0.010 0.000 2.439 241 L HA 0.181 4.521 4.340 0.001 0.000 0.269 241 L C 0.798 177.659 176.870 -0.015 0.000 1.179 241 L CA -0.336 54.496 54.840 -0.014 0.000 0.828 241 L CB 0.909 42.959 42.059 -0.017 0.000 1.106 241 L HN 0.306 nan 8.230 nan 0.000 0.467 242 S N 1.081 116.763 115.700 -0.030 0.000 2.693 242 S HA 0.596 5.067 4.470 0.001 0.000 0.276 242 S C 1.110 175.690 174.600 -0.033 0.000 1.192 242 S CA -0.210 57.962 58.200 -0.046 0.000 0.994 242 S CB 1.101 64.259 63.200 -0.070 0.000 1.012 242 S HN 0.686 nan 8.310 nan 0.000 0.550 243 A N 1.394 124.180 122.820 -0.057 0.000 1.940 243 A HA -0.025 4.295 4.320 0.001 0.000 0.219 243 A C 2.292 179.920 177.584 0.073 0.000 1.176 243 A CA 1.988 54.029 52.037 0.008 0.000 0.631 243 A CB -1.614 17.364 19.000 -0.036 0.000 0.814 243 A HN 0.821 nan 8.150 nan 0.000 0.446 244 S N -0.220 115.464 115.700 -0.028 0.000 2.368 244 S HA -0.216 4.255 4.470 0.001 0.000 0.225 244 S C 2.103 176.738 174.600 0.058 0.000 1.030 244 S CA 1.592 59.830 58.200 0.063 0.000 0.999 244 S CB -0.363 62.826 63.200 -0.019 0.000 0.844 244 S HN 0.723 nan 8.310 nan 0.000 0.459 245 Q N 0.380 120.186 119.800 0.011 0.000 2.084 245 Q HA -0.063 4.277 4.340 0.001 0.000 0.202 245 Q C 2.332 178.337 176.000 0.008 0.000 0.978 245 Q CA 1.318 57.119 55.803 -0.003 0.000 0.844 245 Q CB -0.387 28.331 28.738 -0.032 0.000 0.898 245 Q HN 0.352 nan 8.270 nan 0.000 0.426 246 V N 0.980 120.909 119.914 0.024 0.000 2.343 246 V HA -0.285 3.836 4.120 0.001 0.000 0.247 246 V C 2.358 178.484 176.094 0.053 0.000 1.051 246 V CA 2.027 64.348 62.300 0.036 0.000 1.036 246 V CB -0.588 31.264 31.823 0.049 0.000 0.654 246 V HN 0.325 nan 8.190 nan 0.000 0.451 247 R N 0.478 121.027 120.500 0.082 0.000 2.073 247 R HA -0.233 4.108 4.340 0.001 0.000 0.234 247 R C 2.208 178.543 176.300 0.060 0.000 1.134 247 R CA 2.313 58.464 56.100 0.084 0.000 0.952 247 R CB -0.425 29.956 30.300 0.135 0.000 0.850 247 R HN 0.577 nan 8.270 nan 0.000 0.433 248 N N 0.188 118.922 118.700 0.057 0.000 2.223 248 N HA -0.142 4.599 4.740 0.001 0.000 0.185 248 N C 1.647 177.173 175.510 0.027 0.000 1.016 248 N CA 1.362 54.435 53.050 0.040 0.000 0.863 248 N CB 0.078 38.585 38.487 0.032 0.000 0.983 248 N HN 0.221 nan 8.380 nan 0.000 0.429 249 R N -0.313 120.198 120.500 0.019 0.000 2.075 249 R HA 0.012 4.352 4.340 0.001 0.000 0.232 249 R C 2.115 178.430 176.300 0.025 0.000 1.126 249 R CA 0.953 57.060 56.100 0.012 0.000 0.963 249 R CB -0.317 29.981 30.300 -0.003 0.000 0.858 249 R HN 0.270 nan 8.270 nan 0.000 0.435 250 L N 0.448 121.692 121.223 0.033 0.000 2.017 250 L HA -0.196 4.144 4.340 0.001 0.000 0.208 250 L C 2.643 179.535 176.870 0.038 0.000 1.073 250 L CA 1.715 56.578 54.840 0.038 0.000 0.745 250 L CB -0.474 41.611 42.059 0.043 0.000 0.894 250 L HN 0.305 nan 8.230 nan 0.000 0.432 251 S N -1.914 113.808 115.700 0.037 0.000 2.387 251 S HA -0.113 4.358 4.470 0.001 0.000 0.226 251 S C 2.065 176.690 174.600 0.042 0.000 1.026 251 S CA 1.088 59.310 58.200 0.038 0.000 0.972 251 S CB -0.306 62.915 63.200 0.035 0.000 0.814 251 S HN 0.265 nan 8.310 nan 0.000 0.477 252 S N 1.974 117.696 115.700 0.037 0.000 2.402 252 S HA -0.049 4.421 4.470 0.001 0.000 0.229 252 S C 2.026 176.648 174.600 0.037 0.000 1.021 252 S CA 1.579 59.800 58.200 0.035 0.000 0.974 252 S CB -0.646 62.569 63.200 0.025 0.000 0.800 252 S HN 0.929 nan 8.310 nan 0.000 0.484 253 T N -0.163 114.412 114.554 0.035 0.000 3.122 253 T HA 0.568 4.919 4.350 0.001 0.000 0.250 253 T C 0.477 175.202 174.700 0.042 0.000 1.067 253 T CA 0.148 62.270 62.100 0.035 0.000 0.966 253 T CB -0.100 68.787 68.868 0.031 0.000 1.002 253 T HN 0.272 nan 8.240 nan 0.000 0.542 254 A N 1.696 124.544 122.820 0.047 0.000 2.466 254 A HA 0.473 4.793 4.320 0.001 0.000 0.238 254 A C 0.602 178.221 177.584 0.057 0.000 1.074 254 A CA -0.243 51.823 52.037 0.047 0.000 0.774 254 A CB -0.140 18.887 19.000 0.046 0.000 1.015 254 A HN 0.403 nan 8.150 nan 0.000 0.498 255 T N 2.325 116.906 114.554 0.045 0.000 2.761 255 T HA 0.258 4.609 4.350 0.001 0.000 0.296 255 T C -0.172 174.558 174.700 0.050 0.000 0.934 255 T CA 0.410 62.541 62.100 0.051 0.000 1.091 255 T CB -0.184 68.700 68.868 0.028 0.000 0.896 255 T HN 0.419 nan 8.240 nan 0.000 0.515 256 Y N 3.857 124.132 120.300 -0.042 0.000 2.620 256 Y HA 0.149 4.700 4.550 0.001 0.000 0.330 256 Y C 0.643 176.453 175.900 -0.149 0.000 1.186 256 Y CA 0.117 58.173 58.100 -0.072 0.000 1.467 256 Y CB 0.247 38.675 38.460 -0.053 0.000 1.262 256 Y HN 0.628 nan 8.280 nan 0.000 0.550 257 L N 4.756 125.538 121.223 -0.735 0.000 2.948 257 L HA 0.477 4.817 4.340 0.001 0.000 0.259 257 L C 0.812 176.966 176.870 -1.193 0.000 1.136 257 L CA 0.412 54.775 54.840 -0.795 0.000 0.959 257 L CB 0.543 42.091 42.059 -0.851 0.000 1.370 257 L HN 0.882 nan 8.230 nan 0.000 0.552 258 G N -0.423 107.509 108.800 -1.448 0.000 2.345 258 G HA2 0.019 3.979 3.960 0.001 0.000 0.285 258 G HA3 0.019 3.979 3.960 0.001 0.000 0.285 258 G C -1.213 173.511 174.900 -0.295 0.000 1.297 258 G CA -0.172 44.488 45.100 -0.733 0.000 0.875 258 G HN -0.196 nan 8.290 nan 0.000 0.506 259 S N -0.291 115.545 115.700 0.226 0.000 2.573 259 S HA 0.267 4.737 4.470 0.001 0.000 0.297 259 S C 2.053 176.851 174.600 0.331 0.000 1.280 259 S CA 1.030 59.427 58.200 0.328 0.000 1.061 259 S CB 0.470 63.942 63.200 0.454 0.000 0.812 259 S HN 2.024 nan 8.310 nan 0.000 0.500 260 S N 5.016 120.847 115.700 0.219 0.000 2.442 260 S HA -0.146 4.324 4.470 0.001 0.000 0.236 260 S C 1.495 176.160 174.600 0.109 0.000 1.007 260 S CA 1.069 59.360 58.200 0.152 0.000 0.965 260 S CB -0.671 62.601 63.200 0.120 0.000 0.773 260 S HN 0.824 nan 8.310 nan 0.000 0.504 261 F N 1.498 121.414 119.950 -0.058 0.000 2.216 261 F HA 0.008 4.535 4.527 0.000 0.000 0.300 261 F C 1.603 177.159 175.800 -0.407 0.000 1.085 261 F CA 1.036 58.876 58.000 -0.266 0.000 1.326 261 F CB -0.163 38.593 39.000 -0.405 0.000 1.027 261 F HN 0.174 nan 8.300 nan 0.000 0.497 262 Y N -2.950 117.326 120.300 -0.040 0.000 2.524 262 Y HA 0.084 4.634 4.550 0.001 0.000 0.270 262 Y C 0.890 176.448 175.900 -0.570 0.000 1.094 262 Y CA 0.581 58.456 58.100 -0.375 0.000 1.276 262 Y CB -0.242 37.922 38.460 -0.493 0.000 1.130 262 Y HN 0.004 nan 8.280 nan 0.000 0.536 263 Y N -1.072 119.250 120.300 0.037 0.000 2.527 263 Y HA 0.464 5.015 4.550 0.002 0.000 0.247 263 Y C 1.579 177.439 175.900 -0.068 0.000 1.138 263 Y CA -0.259 57.812 58.100 -0.047 0.000 1.228 263 Y CB 0.427 38.822 38.460 -0.108 0.000 1.252 263 Y HN 0.095 nan 8.280 nan 0.000 0.531 264 G N 1.291 110.132 108.800 0.068 0.000 2.550 264 G HA2 -0.339 3.621 3.960 0.001 0.000 0.277 264 G HA3 -0.339 3.621 3.960 0.001 0.000 0.277 264 G C 0.999 175.932 174.900 0.055 0.000 1.190 264 G CA 0.490 45.611 45.100 0.034 0.000 0.971 264 G HN 0.142 nan 8.290 nan 0.000 0.559 265 K N 2.346 122.774 120.400 0.046 0.000 2.418 265 K HA 0.404 4.724 4.320 0.001 0.000 0.195 265 K C 1.341 177.961 176.600 0.033 0.000 1.035 265 K CA 1.610 57.932 56.287 0.058 0.000 1.003 265 K CB -0.191 32.346 32.500 0.061 0.000 0.793 265 K HN 2.099 nan 8.250 nan 0.000 0.494 266 G N 0.831 109.642 108.800 0.018 0.000 2.331 266 G HA2 -0.126 3.834 3.960 0.001 0.000 0.479 266 G HA3 -0.126 3.834 3.960 0.001 0.000 0.479 266 G C -1.724 173.188 174.900 0.020 0.000 1.262 266 G CA -0.714 44.379 45.100 -0.013 0.000 1.029 266 G HN 0.093 nan 8.290 nan 0.000 0.487 267 L N 1.426 122.654 121.223 0.009 0.000 2.367 267 L HA 0.667 5.007 4.340 0.001 0.000 0.275 267 L C 1.223 178.108 176.870 0.025 0.000 1.129 267 L CA -0.564 54.288 54.840 0.020 0.000 0.839 267 L CB 0.390 42.456 42.059 0.013 0.000 1.133 267 L HN 0.831 nan 8.230 nan 0.000 0.453 268 I N 1.966 122.553 120.570 0.028 0.000 2.692 268 I HA 0.245 4.415 4.170 0.001 0.000 0.284 268 I C -0.060 176.079 176.117 0.037 0.000 1.159 268 I CA 0.108 61.429 61.300 0.036 0.000 1.423 268 I CB 0.318 38.344 38.000 0.043 0.000 1.380 268 I HN 0.710 nan 8.210 nan 0.000 0.580 269 N N 5.402 124.127 118.700 0.040 0.000 2.573 269 N HA 0.197 4.937 4.740 0.001 0.000 0.262 269 N C 0.386 175.923 175.510 0.045 0.000 1.029 269 N CA -0.640 52.434 53.050 0.041 0.000 0.882 269 N CB 1.813 40.323 38.487 0.038 0.000 1.204 269 N HN 0.710 nan 8.380 nan 0.000 0.519 270 V N 1.535 121.479 119.914 0.051 0.000 2.515 270 V HA -0.062 4.059 4.120 0.001 0.000 0.250 270 V C 1.821 177.947 176.094 0.053 0.000 1.058 270 V CA 1.873 64.206 62.300 0.053 0.000 1.064 270 V CB -0.529 31.331 31.823 0.060 0.000 0.675 270 V HN 0.695 nan 8.190 nan 0.000 0.461 271 E N 1.210 121.442 120.200 0.053 0.000 2.051 271 E HA -0.191 4.159 4.350 0.001 0.000 0.192 271 E C 2.173 178.803 176.600 0.050 0.000 0.991 271 E CA 1.673 58.106 56.400 0.054 0.000 0.799 271 E CB -0.381 29.350 29.700 0.052 0.000 0.748 271 E HN 0.705 nan 8.360 nan 0.000 0.449 272 A N 1.046 123.892 122.820 0.044 0.000 1.897 272 A HA 0.028 4.349 4.320 0.001 0.000 0.215 272 A C 2.367 179.974 177.584 0.038 0.000 1.181 272 A CA 1.517 53.577 52.037 0.039 0.000 0.620 272 A CB -0.629 18.392 19.000 0.035 0.000 0.821 272 A HN 0.409 nan 8.150 nan 0.000 0.443 273 A N -0.463 122.381 122.820 0.040 0.000 2.015 273 A HA 0.297 4.618 4.320 0.001 0.000 0.219 273 A C 2.130 179.741 177.584 0.045 0.000 1.163 273 A CA 1.608 53.666 52.037 0.036 0.000 0.646 273 A CB -0.573 18.450 19.000 0.038 0.000 0.806 273 A HN 1.037 nan 8.150 nan 0.000 0.448 274 A N -0.962 121.894 122.820 0.060 0.000 2.307 274 A HA 0.263 4.583 4.320 0.001 0.000 0.218 274 A C 1.052 178.729 177.584 0.155 0.000 1.228 274 A CA -0.233 51.859 52.037 0.092 0.000 0.857 274 A CB -0.244 18.769 19.000 0.022 0.000 0.897 274 A HN 0.642 nan 8.150 nan 0.000 0.495 275 Q N 0.000 119.868 119.800 0.113 0.000 2.315 275 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 275 Q CA 0.000 55.871 55.803 0.114 0.000 1.022 275 Q CB 0.000 28.773 28.738 0.059 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481