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 2q9m_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVSEKQLAEV VANTITPLMK AQSVPGMAVA VIYQGKPHYY TFGKADIAAN DATA SEQUENCE KPVTPQTLFE LGSISKTFTG VLGGDAIARG EISLDDAVTR YWPQLTGKQW DATA SEQUENCE QGIRMLDLAT YTAGGLPLQV PDEVTDNASL LRFYQNWQPQ WKPGTTRLYA DATA SEQUENCE NASIGLFGAL AVKPSGMPYE QAMTTRVLKP LKLDHTWINV PKAEEAHYAW DATA SEQUENCE GYRDGKAVRV SPGMLDAQAY GVKTNVQDMA NWVMANMAPE NVADASLKQG DATA SEQUENCE IALAQSRYWR IGSMYQGLGW EMLNWPVEAN TVVEGSDSKV ALAPLPVAEV DATA SEQUENCE NPPAPPVKAS WVHKTGSTGG FGSYVAFIPE KQIGIVMLAN TSYPNPARVE DATA SEQUENCE AAYHILEAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.364 177.300 0.107 0.000 1.155 2 P CA 0.000 63.160 63.100 0.101 0.000 0.800 2 P CB 0.000 31.766 31.700 0.110 0.000 0.726 3 V N 0.358 120.383 119.914 0.184 0.000 2.427 3 V HA 0.590 4.735 4.120 0.042 0.000 0.286 3 V C 0.302 176.471 176.094 0.125 0.000 1.034 3 V CA -0.272 62.072 62.300 0.072 0.000 0.893 3 V CB 1.468 33.199 31.823 -0.155 0.000 0.982 3 V HN 0.601 nan 8.190 nan 0.000 0.452 4 S N 2.975 118.709 115.700 0.056 0.000 2.601 4 S HA 0.181 4.677 4.470 0.042 0.000 0.271 4 S C 1.189 175.820 174.600 0.052 0.000 1.305 4 S CA -0.482 57.757 58.200 0.064 0.000 1.022 4 S CB 0.910 64.135 63.200 0.041 0.000 0.940 4 S HN 0.780 nan 8.310 nan 0.000 0.525 5 E N 2.828 123.076 120.200 0.080 0.000 2.077 5 E HA -0.180 4.195 4.350 0.042 0.000 0.193 5 E C 1.842 178.486 176.600 0.073 0.000 0.989 5 E CA 1.209 57.660 56.400 0.086 0.000 0.800 5 E CB -0.282 29.495 29.700 0.128 0.000 0.746 5 E HN 0.752 nan 8.360 nan 0.000 0.452 6 K N 1.088 121.526 120.400 0.063 0.000 2.044 6 K HA -0.218 4.127 4.320 0.042 0.000 0.210 6 K C 2.169 178.787 176.600 0.030 0.000 1.049 6 K CA 1.646 57.965 56.287 0.054 0.000 0.927 6 K CB 0.021 32.547 32.500 0.044 0.000 0.713 6 K HN 0.071 nan 8.250 nan 0.000 0.443 7 Q N 0.069 119.875 119.800 0.010 0.000 2.079 7 Q HA -0.146 4.219 4.340 0.042 0.000 0.200 7 Q C 2.158 178.125 176.000 -0.055 0.000 0.974 7 Q CA 1.199 56.991 55.803 -0.018 0.000 0.840 7 Q CB -0.127 28.596 28.738 -0.025 0.000 0.898 7 Q HN 0.274 nan 8.270 nan 0.000 0.430 8 L N 0.794 121.970 121.223 -0.078 0.000 2.083 8 L HA -0.118 4.248 4.340 0.042 0.000 0.209 8 L C 2.121 178.904 176.870 -0.145 0.000 1.083 8 L CA 2.032 56.785 54.840 -0.144 0.000 0.752 8 L CB -0.778 41.172 42.059 -0.181 0.000 0.899 8 L HN 0.112 nan 8.230 nan 0.000 0.433 9 A N -0.970 121.831 122.820 -0.033 0.000 1.930 9 A HA -0.196 4.150 4.320 0.042 0.000 0.217 9 A C 2.173 179.717 177.584 -0.067 0.000 1.175 9 A CA 1.664 53.685 52.037 -0.027 0.000 0.627 9 A CB -0.531 18.568 19.000 0.166 0.000 0.815 9 A HN 0.601 nan 8.150 nan 0.000 0.443 10 E N -0.405 119.779 120.200 -0.026 0.000 2.072 10 E HA -0.105 4.270 4.350 0.042 0.000 0.191 10 E C 2.002 178.586 176.600 -0.026 0.000 0.985 10 E CA 1.192 57.587 56.400 -0.008 0.000 0.801 10 E CB -0.237 29.466 29.700 0.006 0.000 0.750 10 E HN 0.386 nan 8.360 nan 0.000 0.452 11 V N 0.983 120.862 119.914 -0.059 0.000 2.287 11 V HA -0.249 3.896 4.120 0.042 0.000 0.248 11 V C 2.348 178.407 176.094 -0.058 0.000 1.053 11 V CA 1.447 63.717 62.300 -0.050 0.000 1.027 11 V CB -0.407 31.353 31.823 -0.106 0.000 0.646 11 V HN 0.138 nan 8.190 nan 0.000 0.447 12 V N 0.255 120.067 119.914 -0.171 0.000 2.343 12 V HA -0.241 3.904 4.120 0.042 0.000 0.247 12 V C 2.670 178.730 176.094 -0.057 0.000 1.051 12 V CA 2.036 64.216 62.300 -0.200 0.000 1.036 12 V CB -1.153 30.301 31.823 -0.614 0.000 0.654 12 V HN 0.559 nan 8.190 nan 0.000 0.451 13 A N 0.392 123.213 122.820 0.001 0.000 1.898 13 A HA -0.180 4.165 4.320 0.042 0.000 0.216 13 A C 1.982 179.588 177.584 0.036 0.000 1.181 13 A CA 1.908 54.019 52.037 0.122 0.000 0.620 13 A CB -0.636 18.457 19.000 0.156 0.000 0.819 13 A HN 0.572 nan 8.150 nan 0.000 0.442 14 N N -0.498 118.214 118.700 0.021 0.000 2.459 14 N HA -0.040 4.725 4.740 0.042 0.000 0.181 14 N C 1.417 176.922 175.510 -0.008 0.000 1.046 14 N CA 1.627 54.684 53.050 0.013 0.000 0.904 14 N CB -0.284 38.220 38.487 0.029 0.000 0.964 14 N HN 0.514 nan 8.380 nan 0.000 0.444 15 T N 0.552 115.104 114.554 -0.003 0.000 2.953 15 T HA 0.193 4.568 4.350 0.042 0.000 0.247 15 T C 1.799 176.452 174.700 -0.079 0.000 1.029 15 T CA 0.111 62.208 62.100 -0.006 0.000 1.144 15 T CB 0.287 69.214 68.868 0.099 0.000 0.870 15 T HN 0.019 nan 8.240 nan 0.000 0.446 16 I N 2.058 122.541 120.570 -0.146 0.000 2.286 16 I HA -0.090 4.105 4.170 0.042 0.000 0.245 16 I C 2.575 178.474 176.117 -0.363 0.000 1.104 16 I CA 1.391 62.501 61.300 -0.317 0.000 1.397 16 I CB -1.615 36.030 38.000 -0.591 0.000 1.072 16 I HN 0.257 nan 8.210 nan 0.000 0.417 17 T N 1.895 116.286 114.554 -0.270 0.000 2.684 17 T HA -0.088 4.287 4.350 0.042 0.000 0.267 17 T C -0.247 174.376 174.700 -0.127 0.000 1.036 17 T CA 1.582 63.580 62.100 -0.171 0.000 1.148 17 T CB -1.209 67.638 68.868 -0.035 0.000 0.863 17 T HN 0.230 nan 8.240 nan 0.000 0.436 18 P HA 0.053 nan 4.420 nan 0.000 0.217 18 P C 1.723 178.956 177.300 -0.111 0.000 1.151 18 P CA 0.543 63.591 63.100 -0.087 0.000 0.828 18 P CB -0.131 31.525 31.700 -0.073 0.000 0.788 19 L N -1.427 119.710 121.223 -0.143 0.000 1.989 19 L HA -0.220 4.145 4.340 0.042 0.000 0.211 19 L C 2.294 179.022 176.870 -0.237 0.000 1.071 19 L CA 1.920 56.651 54.840 -0.181 0.000 0.749 19 L CB -0.522 41.417 42.059 -0.199 0.000 0.890 19 L HN -0.059 nan 8.230 nan 0.000 0.431 20 M N -0.575 118.876 119.600 -0.248 0.000 2.082 20 M HA -0.287 4.218 4.480 0.042 0.000 0.258 20 M C 2.312 178.526 176.300 -0.143 0.000 1.069 20 M CA 1.904 57.073 55.300 -0.218 0.000 1.102 20 M CB -0.324 32.167 32.600 -0.182 0.000 1.336 20 M HN 0.090 nan 8.290 nan 0.000 0.404 21 K N 0.454 120.788 120.400 -0.109 0.000 2.026 21 K HA -0.052 4.293 4.320 0.042 0.000 0.208 21 K C 1.853 178.412 176.600 -0.068 0.000 1.048 21 K CA 1.703 57.947 56.287 -0.072 0.000 0.929 21 K CB -0.390 32.077 32.500 -0.054 0.000 0.713 21 K HN 0.297 nan 8.250 nan 0.000 0.439 22 A N 0.047 122.821 122.820 -0.078 0.000 1.930 22 A HA -0.114 4.231 4.320 0.042 0.000 0.217 22 A C 1.737 179.288 177.584 -0.054 0.000 1.175 22 A CA 1.251 53.253 52.037 -0.059 0.000 0.627 22 A CB -0.286 18.680 19.000 -0.055 0.000 0.815 22 A HN 0.291 nan 8.150 nan 0.000 0.443 23 Q N 0.000 119.745 119.800 -0.093 0.000 2.360 23 Q HA 0.064 4.429 4.340 0.042 0.000 0.202 23 Q C 0.541 176.506 176.000 -0.059 0.000 0.915 23 Q CA 0.791 56.548 55.803 -0.076 0.000 0.943 23 Q CB -0.102 28.530 28.738 -0.177 0.000 1.064 23 Q HN 0.937 nan 8.270 nan 0.000 0.511 24 S N -1.435 114.226 115.700 -0.065 0.000 3.550 24 S HA -0.136 4.359 4.470 0.042 0.000 0.372 24 S C 0.090 174.667 174.600 -0.039 0.000 0.966 24 S CA 0.249 58.421 58.200 -0.047 0.000 1.229 24 S CB -2.548 60.637 63.200 -0.024 0.000 0.917 24 S HN 0.102 nan 8.310 nan 0.000 0.496 25 V N 1.800 121.672 119.914 -0.069 0.000 2.406 25 V HA 0.299 4.444 4.120 0.042 0.000 0.272 25 V C -0.602 175.490 176.094 -0.005 0.000 1.043 25 V CA -1.517 60.764 62.300 -0.031 0.000 0.915 25 V CB 0.972 32.727 31.823 -0.113 0.000 0.988 25 V HN 0.313 nan 8.190 nan 0.000 0.466 26 P HA 0.030 nan 4.420 nan 0.000 0.215 26 P C 0.633 177.992 177.300 0.098 0.000 1.157 26 P CA 1.060 64.157 63.100 -0.004 0.000 0.863 26 P CB 0.253 31.892 31.700 -0.102 0.000 0.787 27 G N -1.656 107.262 108.800 0.196 0.000 2.619 27 G HA2 0.706 4.691 3.960 0.042 0.000 0.296 27 G HA3 0.706 4.691 3.960 0.042 0.000 0.296 27 G C -1.851 173.280 174.900 0.385 0.000 1.334 27 G CA -0.425 44.857 45.100 0.303 0.000 0.934 27 G HN 0.045 nan 8.290 nan 0.000 0.476 28 M N 0.752 120.606 119.600 0.422 0.000 2.413 28 M HA 0.686 5.191 4.480 0.042 0.000 0.287 28 M C -1.372 175.181 176.300 0.422 0.000 1.186 28 M CA -0.496 55.008 55.300 0.340 0.000 0.927 28 M CB 2.316 35.021 32.600 0.176 0.000 1.715 28 M HN 0.937 nan 8.290 nan 0.000 0.478 29 A N 3.726 126.656 122.820 0.183 0.000 2.343 29 A HA 0.845 5.190 4.320 0.042 0.000 0.308 29 A C -1.662 176.051 177.584 0.215 0.000 1.092 29 A CA -0.600 51.584 52.037 0.244 0.000 0.751 29 A CB 1.430 20.560 19.000 0.217 0.000 1.203 29 A HN 0.610 nan 8.150 nan 0.000 0.452 30 V N 1.076 121.211 119.914 0.369 0.000 2.735 30 V HA 0.833 4.978 4.120 0.042 0.000 0.310 30 V C 0.157 176.497 176.094 0.410 0.000 1.061 30 V CA -0.282 62.244 62.300 0.377 0.000 0.913 30 V CB 1.817 33.916 31.823 0.460 0.000 1.005 30 V HN 1.367 nan 8.190 nan 0.000 0.428 31 A N 3.685 126.692 122.820 0.312 0.000 2.356 31 A HA 0.871 5.216 4.320 0.042 0.000 0.310 31 A C -1.181 176.502 177.584 0.165 0.000 1.075 31 A CA -0.546 51.606 52.037 0.192 0.000 0.746 31 A CB 1.814 20.921 19.000 0.178 0.000 1.221 31 A HN 0.669 nan 8.150 nan 0.000 0.443 32 V N 3.761 123.777 119.914 0.170 0.000 2.409 32 V HA 0.344 4.489 4.120 0.042 0.000 0.291 32 V C -0.636 175.563 176.094 0.175 0.000 1.020 32 V CA -0.231 62.168 62.300 0.165 0.000 0.848 32 V CB 1.222 33.159 31.823 0.190 0.000 0.990 32 V HN 0.745 nan 8.190 nan 0.000 0.430 33 I N 6.123 126.752 120.570 0.099 0.000 2.342 33 I HA 0.447 4.643 4.170 0.042 0.000 0.291 33 I C -0.698 175.538 176.117 0.197 0.000 1.010 33 I CA -0.040 61.319 61.300 0.098 0.000 1.308 33 I CB 0.689 38.675 38.000 -0.024 0.000 1.400 33 I HN 0.611 nan 8.210 nan 0.000 0.488 34 Y N 5.125 125.481 120.300 0.093 0.000 2.390 34 Y HA 0.250 4.810 4.550 0.017 0.000 0.324 34 Y C -0.510 175.452 175.900 0.103 0.000 1.151 34 Y CA -1.203 56.931 58.100 0.057 0.000 1.053 34 Y CB 1.217 39.667 38.460 -0.016 0.000 1.277 34 Y HN 0.692 nan 8.280 nan 0.000 0.432 35 Q N 4.504 124.064 119.800 -0.399 0.000 2.463 35 Q HA -0.206 4.159 4.340 0.042 0.000 0.299 35 Q C 1.001 176.894 176.000 -0.180 0.000 1.353 35 Q CA 1.314 56.881 55.803 -0.393 0.000 0.828 35 Q CB -1.537 26.845 28.738 -0.593 0.000 1.157 35 Q HN 1.657 nan 8.270 nan 0.000 0.436 36 G N -0.063 108.659 108.800 -0.129 0.000 2.175 36 G HA2 -0.378 3.607 3.960 0.042 0.000 0.265 36 G HA3 -0.378 3.607 3.960 0.042 0.000 0.265 36 G C 0.003 174.838 174.900 -0.108 0.000 0.979 36 G CA 1.067 46.102 45.100 -0.109 0.000 0.663 36 G HN 0.420 nan 8.290 nan 0.000 0.533 37 K N 0.439 120.774 120.400 -0.108 0.000 2.469 37 K HA 0.640 4.985 4.320 0.042 0.000 0.254 37 K C -2.923 173.507 176.600 -0.283 0.000 0.939 37 K CA -2.179 53.983 56.287 -0.208 0.000 0.812 37 K CB 3.094 35.424 32.500 -0.283 0.000 1.301 37 K HN -0.002 nan 8.250 nan 0.000 0.433 38 P HA 0.337 nan 4.420 nan 0.000 0.287 38 P C -1.521 175.308 177.300 -0.785 0.000 1.270 38 P CA -0.567 62.270 63.100 -0.437 0.000 0.844 38 P CB 1.281 32.711 31.700 -0.450 0.000 1.068 39 H N 0.393 119.150 119.070 -0.522 0.000 2.589 39 H HA 0.475 5.057 4.556 0.043 0.000 0.351 39 H C -0.692 174.195 175.328 -0.734 0.000 1.074 39 H CA -0.196 55.545 56.048 -0.511 0.000 1.203 39 H CB 0.807 30.469 29.762 -0.167 0.000 1.558 39 H HN 0.293 nan 8.280 nan 0.000 0.522 40 Y N 1.889 121.955 120.300 -0.390 0.000 2.387 40 Y HA 0.458 5.035 4.550 0.046 0.000 0.336 40 Y C -0.774 174.685 175.900 -0.736 0.000 1.067 40 Y CA -0.782 57.092 58.100 -0.376 0.000 1.114 40 Y CB 1.003 39.364 38.460 -0.166 0.000 1.208 40 Y HN 0.546 nan 8.280 nan 0.000 0.458 41 Y N 0.216 120.652 120.300 0.225 0.000 2.386 41 Y HA 0.561 5.135 4.550 0.040 0.000 0.334 41 Y C -0.266 175.619 175.900 -0.026 0.000 1.002 41 Y CA -1.308 56.809 58.100 0.028 0.000 1.068 41 Y CB 2.131 40.666 38.460 0.125 0.000 1.203 41 Y HN 0.571 nan 8.280 nan 0.000 0.443 42 T N -0.142 114.297 114.554 -0.193 0.000 2.887 42 T HA 0.879 5.254 4.350 0.042 0.000 0.288 42 T C -1.137 173.338 174.700 -0.375 0.000 1.021 42 T CA -0.851 61.217 62.100 -0.055 0.000 1.000 42 T CB 1.562 70.463 68.868 0.055 0.000 1.034 42 T HN 0.272 nan 8.240 nan 0.000 0.467 43 F N -0.104 119.957 119.950 0.185 0.000 2.619 43 F HA 0.724 5.275 4.527 0.040 0.000 0.308 43 F C 1.056 176.943 175.800 0.143 0.000 1.097 43 F CA -0.075 58.012 58.000 0.145 0.000 0.953 43 F CB 1.656 40.728 39.000 0.121 0.000 1.287 43 F HN 1.190 nan 8.300 nan 0.000 0.446 44 G N 2.160 111.140 108.800 0.300 0.000 2.575 44 G HA2 -0.223 3.762 3.960 0.042 0.000 0.267 44 G HA3 -0.223 3.762 3.960 0.042 0.000 0.267 44 G C -0.891 174.112 174.900 0.173 0.000 1.264 44 G CA -0.394 44.826 45.100 0.200 0.000 0.935 44 G HN 0.689 nan 8.290 nan 0.000 0.568 45 K N -0.083 120.404 120.400 0.145 0.000 2.203 45 K HA 0.722 5.067 4.320 0.042 0.000 0.251 45 K C 1.049 177.760 176.600 0.185 0.000 0.944 45 K CA -0.018 56.350 56.287 0.135 0.000 0.829 45 K CB 1.798 34.340 32.500 0.070 0.000 1.125 45 K HN 0.843 nan 8.250 nan 0.000 0.430 46 A N 1.378 124.307 122.820 0.182 0.000 2.044 46 A HA 0.043 4.388 4.320 0.042 0.000 0.213 46 A C -0.012 177.742 177.584 0.283 0.000 1.169 46 A CA 0.923 53.068 52.037 0.179 0.000 0.724 46 A CB 0.233 19.295 19.000 0.104 0.000 0.840 46 A HN 0.648 nan 8.150 nan 0.000 0.463 47 D N -1.267 119.299 120.400 0.276 0.000 2.616 47 D HA 0.369 5.035 4.640 0.042 0.000 0.238 47 D C 0.374 176.797 176.300 0.205 0.000 1.354 47 D CA -0.462 53.757 54.000 0.364 0.000 0.970 47 D CB 0.715 41.726 40.800 0.351 0.000 1.369 47 D HN 0.039 nan 8.370 nan 0.000 0.585 48 I N 2.529 123.187 120.570 0.146 0.000 2.163 48 I HA -0.188 4.007 4.170 0.042 0.000 0.240 48 I C 2.532 178.655 176.117 0.010 0.000 1.081 48 I CA 1.478 62.762 61.300 -0.026 0.000 1.353 48 I CB -0.051 37.807 38.000 -0.236 0.000 1.054 48 I HN 0.552 nan 8.210 nan 0.000 0.407 49 A N 0.566 123.403 122.820 0.027 0.000 1.903 49 A HA -0.273 4.072 4.320 0.042 0.000 0.219 49 A C 2.389 179.983 177.584 0.016 0.000 1.191 49 A CA 2.352 54.387 52.037 -0.002 0.000 0.638 49 A CB -1.068 17.907 19.000 -0.041 0.000 0.823 49 A HN 0.472 nan 8.150 nan 0.000 0.451 50 A N -2.005 120.844 122.820 0.049 0.000 2.169 50 A HA 0.153 4.498 4.320 0.042 0.000 0.212 50 A C 1.088 178.701 177.584 0.049 0.000 1.153 50 A CA 1.036 53.105 52.037 0.053 0.000 0.756 50 A CB -0.403 18.646 19.000 0.083 0.000 0.813 50 A HN 0.732 nan 8.150 nan 0.000 0.471 51 N N -0.694 118.035 118.700 0.050 0.000 2.754 51 N HA -0.135 4.631 4.740 0.042 0.000 0.248 51 N C -0.862 174.683 175.510 0.058 0.000 1.093 51 N CA 0.960 54.036 53.050 0.043 0.000 0.699 51 N CB -1.509 36.995 38.487 0.028 0.000 1.016 51 N HN 0.668 nan 8.380 nan 0.000 0.552 52 K N 1.183 121.632 120.400 0.081 0.000 2.248 52 K HA 0.321 4.666 4.320 0.042 0.000 0.281 52 K C -2.134 174.525 176.600 0.098 0.000 1.054 52 K CA -1.367 54.972 56.287 0.086 0.000 0.903 52 K CB 1.235 33.795 32.500 0.099 0.000 1.077 52 K HN 0.181 nan 8.250 nan 0.000 0.474 53 P HA 0.035 nan 4.420 nan 0.000 0.274 53 P C -0.151 177.226 177.300 0.129 0.000 1.231 53 P CA -0.431 62.732 63.100 0.105 0.000 0.790 53 P CB 0.826 32.575 31.700 0.082 0.000 0.951 54 V N 2.556 122.572 119.914 0.170 0.000 2.637 54 V HA 0.250 4.395 4.120 0.042 0.000 0.296 54 V C 1.195 177.394 176.094 0.175 0.000 1.046 54 V CA 0.789 63.224 62.300 0.224 0.000 1.066 54 V CB 0.468 32.505 31.823 0.355 0.000 0.968 54 V HN 0.900 nan 8.190 nan 0.000 0.483 55 T N 2.446 117.099 114.554 0.165 0.000 2.865 55 T HA 0.479 4.854 4.350 0.042 0.000 0.294 55 T C -2.497 172.250 174.700 0.079 0.000 1.119 55 T CA -1.952 60.204 62.100 0.095 0.000 1.007 55 T CB 2.146 71.053 68.868 0.066 0.000 1.225 55 T HN 0.308 nan 8.240 nan 0.000 0.515 56 P HA 0.084 nan 4.420 nan 0.000 0.236 56 P C 0.869 178.090 177.300 -0.132 0.000 1.172 56 P CA 0.798 63.816 63.100 -0.137 0.000 0.759 56 P CB 0.053 31.550 31.700 -0.337 0.000 0.843 57 Q N -2.236 117.509 119.800 -0.092 0.000 2.319 57 Q HA 0.094 4.459 4.340 0.042 0.000 0.209 57 Q C 0.176 176.135 176.000 -0.067 0.000 0.884 57 Q CA 0.214 55.905 55.803 -0.186 0.000 0.938 57 Q CB 0.142 28.697 28.738 -0.305 0.000 1.098 57 Q HN 0.142 nan 8.270 nan 0.000 0.517 58 T N 1.843 116.446 114.554 0.082 0.000 2.888 58 T HA 0.161 4.536 4.350 0.042 0.000 0.301 58 T C 0.038 174.793 174.700 0.092 0.000 1.001 58 T CA 0.226 62.383 62.100 0.095 0.000 1.147 58 T CB 0.451 69.361 68.868 0.070 0.000 0.931 58 T HN 0.125 nan 8.240 nan 0.000 0.541 59 L N 3.993 125.222 121.223 0.011 0.000 2.276 59 L HA 0.509 4.874 4.340 0.042 0.000 0.286 59 L C -0.546 176.251 176.870 -0.122 0.000 1.061 59 L CA -0.508 54.323 54.840 -0.015 0.000 0.807 59 L CB 0.374 42.356 42.059 -0.128 0.000 1.177 59 L HN 0.548 nan 8.230 nan 0.000 0.429 60 F N 0.750 120.687 119.950 -0.021 0.000 2.546 60 F HA 0.357 4.911 4.527 0.044 0.000 0.320 60 F C 0.410 175.935 175.800 -0.457 0.000 1.076 60 F CA -0.817 57.104 58.000 -0.130 0.000 0.928 60 F CB 1.677 40.791 39.000 0.189 0.000 1.189 60 F HN 0.395 nan 8.300 nan 0.000 0.465 61 E N 2.929 122.598 120.200 -0.884 0.000 2.259 61 E HA 0.179 4.554 4.350 0.042 0.000 0.281 61 E C 0.450 176.986 176.600 -0.106 0.000 1.037 61 E CA -0.092 56.014 56.400 -0.490 0.000 0.854 61 E CB 0.999 30.353 29.700 -0.577 0.000 1.051 61 E HN 0.631 nan 8.360 nan 0.000 0.409 62 L N 2.795 124.013 121.223 -0.008 0.000 2.418 62 L HA 0.046 4.411 4.340 0.042 0.000 0.218 62 L C 1.452 178.402 176.870 0.133 0.000 1.125 62 L CA 0.576 55.472 54.840 0.093 0.000 0.835 62 L CB -0.768 41.344 42.059 0.087 0.000 0.953 62 L HN 0.934 nan 8.230 nan 0.000 0.454 63 G N 0.410 109.290 108.800 0.133 0.000 2.591 63 G HA2 -0.397 3.588 3.960 0.042 0.000 0.298 63 G HA3 -0.397 3.588 3.960 0.042 0.000 0.298 63 G C 0.866 175.892 174.900 0.209 0.000 1.195 63 G CA 0.432 45.646 45.100 0.190 0.000 0.989 63 G HN 0.220 nan 8.290 nan 0.000 0.551 64 S N 0.594 116.417 115.700 0.204 0.000 2.507 64 S HA 0.079 4.574 4.470 0.042 0.000 0.235 64 S C 2.275 176.981 174.600 0.176 0.000 0.988 64 S CA 1.230 59.564 58.200 0.223 0.000 0.944 64 S CB -0.208 63.155 63.200 0.272 0.000 0.762 64 S HN 0.472 nan 8.310 nan 0.000 0.526 65 I N 1.497 122.159 120.570 0.153 0.000 2.850 65 I HA -0.119 4.076 4.170 0.042 0.000 0.266 65 I C 1.885 178.098 176.117 0.161 0.000 1.257 65 I CA 0.500 61.870 61.300 0.116 0.000 1.465 65 I CB -0.446 37.641 38.000 0.145 0.000 1.091 65 I HN 0.194 nan 8.210 nan 0.000 0.467 66 S N 0.965 116.769 115.700 0.175 0.000 2.419 66 S HA -0.165 4.330 4.470 0.042 0.000 0.235 66 S C 1.834 176.559 174.600 0.208 0.000 1.019 66 S CA 1.154 59.467 58.200 0.189 0.000 0.982 66 S CB -0.182 63.051 63.200 0.055 0.000 0.789 66 S HN 0.488 nan 8.310 nan 0.000 0.490 67 K N 1.007 121.488 120.400 0.135 0.000 2.362 67 K HA -0.068 4.277 4.320 0.042 0.000 0.200 67 K C 2.385 178.996 176.600 0.019 0.000 1.046 67 K CA 1.479 57.828 56.287 0.103 0.000 0.952 67 K CB -0.391 32.179 32.500 0.116 0.000 0.753 67 K HN 0.592 nan 8.250 nan 0.000 0.466 68 T N -1.180 113.297 114.554 -0.127 0.000 2.857 68 T HA -0.091 4.284 4.350 0.042 0.000 0.266 68 T C 1.752 176.455 174.700 0.005 0.000 1.048 68 T CA 0.770 62.621 62.100 -0.415 0.000 1.139 68 T CB -0.379 67.823 68.868 -1.110 0.000 0.874 68 T HN 0.042 nan 8.240 nan 0.000 0.455 69 F N 2.254 122.241 119.950 0.062 0.000 2.146 69 F HA 0.029 4.582 4.527 0.043 0.000 0.298 69 F C 3.009 178.860 175.800 0.086 0.000 1.096 69 F CA 1.359 59.355 58.000 -0.007 0.000 1.275 69 F CB -1.107 37.719 39.000 -0.289 0.000 1.008 69 F HN 0.142 nan 8.300 nan 0.000 0.480 70 T N -0.496 114.235 114.554 0.295 0.000 2.684 70 T HA -0.164 4.211 4.350 0.042 0.000 0.267 70 T C 2.383 177.250 174.700 0.278 0.000 1.036 70 T CA 1.471 63.748 62.100 0.295 0.000 1.148 70 T CB -1.126 67.895 68.868 0.254 0.000 0.863 70 T HN 0.443 nan 8.240 nan 0.000 0.436 71 G N 1.012 109.946 108.800 0.223 0.000 2.421 71 G HA2 -0.176 3.809 3.960 0.042 0.000 0.216 71 G HA3 -0.176 3.809 3.960 0.042 0.000 0.216 71 G C 1.722 176.767 174.900 0.240 0.000 1.171 71 G CA 0.857 46.088 45.100 0.218 0.000 0.775 71 G HN 0.432 nan 8.290 nan 0.000 0.543 72 V N 0.668 120.735 119.914 0.256 0.000 2.343 72 V HA -0.125 4.020 4.120 0.042 0.000 0.247 72 V C 2.698 178.910 176.094 0.196 0.000 1.051 72 V CA 1.638 64.095 62.300 0.261 0.000 1.036 72 V CB -0.373 31.687 31.823 0.395 0.000 0.654 72 V HN 0.358 nan 8.190 nan 0.000 0.451 73 L N 1.198 122.523 121.223 0.170 0.000 2.083 73 L HA -0.037 4.328 4.340 0.042 0.000 0.209 73 L C 2.297 179.194 176.870 0.045 0.000 1.083 73 L CA 2.433 57.309 54.840 0.061 0.000 0.752 73 L CB -1.157 40.880 42.059 -0.036 0.000 0.899 73 L HN 0.266 nan 8.230 nan 0.000 0.433 74 G N -1.216 107.655 108.800 0.118 0.000 2.402 74 G HA2 -0.171 3.815 3.960 0.042 0.000 0.216 74 G HA3 -0.171 3.815 3.960 0.042 0.000 0.216 74 G C 1.511 176.507 174.900 0.160 0.000 1.162 74 G CA 0.497 45.676 45.100 0.132 0.000 0.777 74 G HN 0.580 nan 8.290 nan 0.000 0.539 75 G N 0.618 109.524 108.800 0.176 0.000 2.422 75 G HA2 -0.217 3.769 3.960 0.042 0.000 0.218 75 G HA3 -0.217 3.769 3.960 0.042 0.000 0.218 75 G C 1.435 176.394 174.900 0.098 0.000 1.146 75 G CA 1.348 46.535 45.100 0.145 0.000 0.769 75 G HN 0.507 nan 8.290 nan 0.000 0.547 76 D N 0.497 120.945 120.400 0.081 0.000 2.144 76 D HA 0.056 4.721 4.640 0.042 0.000 0.199 76 D C 2.623 178.938 176.300 0.026 0.000 0.984 76 D CA 1.349 55.378 54.000 0.049 0.000 0.834 76 D CB -0.234 40.590 40.800 0.040 0.000 0.955 76 D HN 0.238 nan 8.370 nan 0.000 0.465 77 A N -0.093 122.734 122.820 0.011 0.000 1.969 77 A HA -0.042 4.303 4.320 0.042 0.000 0.218 77 A C 2.290 179.884 177.584 0.016 0.000 1.169 77 A CA 0.775 52.804 52.037 -0.013 0.000 0.635 77 A CB -0.636 18.323 19.000 -0.067 0.000 0.810 77 A HN 0.375 nan 8.150 nan 0.000 0.445 78 I N -0.288 120.309 120.570 0.046 0.000 2.202 78 I HA -0.245 3.950 4.170 0.042 0.000 0.242 78 I C 2.900 179.050 176.117 0.055 0.000 1.091 78 I CA 1.059 62.399 61.300 0.067 0.000 1.368 78 I CB -0.265 37.794 38.000 0.098 0.000 1.058 78 I HN 0.334 nan 8.210 nan 0.000 0.410 79 A N 0.570 123.420 122.820 0.050 0.000 2.070 79 A HA -0.165 4.180 4.320 0.042 0.000 0.220 79 A C 2.259 179.859 177.584 0.028 0.000 1.159 79 A CA 1.326 53.386 52.037 0.038 0.000 0.656 79 A CB -0.532 18.490 19.000 0.036 0.000 0.800 79 A HN 0.357 nan 8.150 nan 0.000 0.453 80 R N -1.649 118.865 120.500 0.024 0.000 2.299 80 R HA 0.195 4.560 4.340 0.042 0.000 0.197 80 R C 1.270 177.583 176.300 0.022 0.000 0.971 80 R CA 0.557 56.666 56.100 0.017 0.000 1.030 80 R CB -0.029 30.275 30.300 0.007 0.000 0.932 80 R HN 0.663 nan 8.270 nan 0.000 0.477 81 G N 1.029 109.849 108.800 0.033 0.000 2.136 81 G HA2 -0.287 3.698 3.960 0.042 0.000 0.242 81 G HA3 -0.287 3.698 3.960 0.042 0.000 0.242 81 G C 0.482 175.412 174.900 0.051 0.000 0.989 81 G CA 0.341 45.466 45.100 0.041 0.000 0.682 81 G HN 0.433 nan 8.290 nan 0.000 0.522 82 E N -1.246 118.982 120.200 0.045 0.000 2.318 82 E HA 0.373 4.748 4.350 0.042 0.000 0.193 82 E C 0.574 177.234 176.600 0.099 0.000 0.998 82 E CA 0.564 56.996 56.400 0.054 0.000 0.859 82 E CB 0.561 30.269 29.700 0.014 0.000 0.812 82 E HN 0.529 nan 8.360 nan 0.000 0.492 83 I N -0.905 119.717 120.570 0.087 0.000 2.918 83 I HA 0.144 4.340 4.170 0.042 0.000 0.301 83 I C -1.431 174.770 176.117 0.140 0.000 1.312 83 I CA -0.539 60.832 61.300 0.118 0.000 1.007 83 I CB 2.601 40.544 38.000 -0.095 0.000 1.281 83 I HN -0.265 nan 8.210 nan 0.000 0.440 84 S N 4.203 120.026 115.700 0.204 0.000 2.538 84 S HA 0.458 4.953 4.470 0.042 0.000 0.288 84 S C 0.292 175.006 174.600 0.189 0.000 1.108 84 S CA -0.496 57.806 58.200 0.170 0.000 0.971 84 S CB 1.072 64.363 63.200 0.151 0.000 1.041 84 S HN 0.528 nan 8.310 nan 0.000 0.483 85 L N 3.113 124.426 121.223 0.151 0.000 2.353 85 L HA 0.096 4.461 4.340 0.042 0.000 0.220 85 L C 1.449 178.397 176.870 0.131 0.000 1.133 85 L CA 1.642 56.555 54.840 0.123 0.000 0.798 85 L CB -0.630 41.461 42.059 0.053 0.000 0.922 85 L HN 0.686 nan 8.230 nan 0.000 0.445 86 D N -1.105 119.375 120.400 0.134 0.000 2.349 86 D HA -0.007 4.658 4.640 0.042 0.000 0.215 86 D C 0.236 176.622 176.300 0.144 0.000 1.016 86 D CA 0.140 54.215 54.000 0.124 0.000 0.870 86 D CB 0.218 41.076 40.800 0.097 0.000 0.917 86 D HN 0.267 nan 8.370 nan 0.000 0.524 87 D N 0.859 121.370 120.400 0.185 0.000 2.372 87 D HA 0.275 4.941 4.640 0.042 0.000 0.243 87 D C 0.342 176.774 176.300 0.220 0.000 1.121 87 D CA -0.070 54.048 54.000 0.197 0.000 0.898 87 D CB 1.062 42.033 40.800 0.285 0.000 1.202 87 D HN -0.036 nan 8.370 nan 0.000 0.428 88 A N 1.840 124.758 122.820 0.163 0.000 2.462 88 A HA 0.129 4.474 4.320 0.042 0.000 0.243 88 A C 1.569 179.293 177.584 0.233 0.000 1.076 88 A CA -0.526 51.622 52.037 0.186 0.000 0.773 88 A CB 0.374 19.454 19.000 0.133 0.000 1.010 88 A HN 0.457 nan 8.150 nan 0.000 0.493 89 V N 2.521 122.613 119.914 0.297 0.000 2.324 89 V HA -0.242 3.903 4.120 0.042 0.000 0.250 89 V C 2.716 178.953 176.094 0.238 0.000 1.060 89 V CA 2.703 65.193 62.300 0.318 0.000 1.042 89 V CB -1.165 30.841 31.823 0.305 0.000 0.650 89 V HN 1.057 nan 8.190 nan 0.000 0.450 90 T N -0.376 114.271 114.554 0.154 0.000 2.849 90 T HA -0.204 4.171 4.350 0.042 0.000 0.270 90 T C 1.991 176.697 174.700 0.010 0.000 1.066 90 T CA 1.261 63.406 62.100 0.075 0.000 1.130 90 T CB -0.278 68.632 68.868 0.069 0.000 0.864 90 T HN 0.434 nan 8.240 nan 0.000 0.481 91 R N -0.263 120.176 120.500 -0.101 0.000 2.152 91 R HA -0.069 4.296 4.340 0.042 0.000 0.232 91 R C 1.510 177.511 176.300 -0.498 0.000 1.117 91 R CA 1.174 57.068 56.100 -0.343 0.000 0.981 91 R CB -0.445 29.503 30.300 -0.586 0.000 0.870 91 R HN 0.564 nan 8.270 nan 0.000 0.451 92 Y N -2.837 117.503 120.300 0.067 0.000 2.449 92 Y HA 0.099 4.674 4.550 0.042 0.000 0.254 92 Y C 0.531 176.481 175.900 0.084 0.000 1.140 92 Y CA -0.444 57.677 58.100 0.035 0.000 1.272 92 Y CB 0.465 38.915 38.460 -0.017 0.000 1.114 92 Y HN 0.028 nan 8.280 nan 0.000 0.525 93 W N 3.199 124.494 121.300 -0.008 0.000 2.073 93 W HA 0.383 5.068 4.660 0.042 0.000 0.295 93 W C -2.417 174.058 176.519 -0.074 0.000 1.005 93 W CA -3.368 53.945 57.345 -0.054 0.000 1.451 93 W CB 0.916 30.304 29.460 -0.120 0.000 1.515 93 W HN -0.171 nan 8.180 nan 0.000 0.341 94 P HA -0.192 nan 4.420 nan 0.000 0.226 94 P C 0.934 178.208 177.300 -0.043 0.000 1.146 94 P CA 1.515 64.636 63.100 0.035 0.000 0.773 94 P CB 0.473 32.194 31.700 0.035 0.000 0.772 95 Q N -0.753 118.991 119.800 -0.093 0.000 2.389 95 Q HA 0.105 4.470 4.340 0.042 0.000 0.204 95 Q C 1.210 176.944 176.000 -0.444 0.000 0.944 95 Q CA 0.295 55.962 55.803 -0.226 0.000 0.908 95 Q CB -0.464 28.170 28.738 -0.173 0.000 1.002 95 Q HN 0.277 nan 8.270 nan 0.000 0.493 96 L N 2.423 123.260 121.223 -0.643 0.000 2.415 96 L HA 0.049 4.414 4.340 0.042 0.000 0.269 96 L C 0.466 177.154 176.870 -0.304 0.000 1.244 96 L CA 0.227 54.657 54.840 -0.683 0.000 1.113 96 L CB 0.024 41.567 42.059 -0.861 0.000 1.352 96 L HN 0.338 nan 8.230 nan 0.000 0.433 97 T N -1.938 112.502 114.554 -0.190 0.000 3.081 97 T HA 0.055 4.430 4.350 0.042 0.000 0.250 97 T C 1.045 175.757 174.700 0.019 0.000 1.100 97 T CA 0.045 62.108 62.100 -0.063 0.000 1.038 97 T CB 0.093 68.929 68.868 -0.053 0.000 0.962 97 T HN 0.496 nan 8.240 nan 0.000 0.516 98 G N 1.833 110.672 108.800 0.065 0.000 2.272 98 G HA2 0.228 4.213 3.960 0.042 0.000 0.247 98 G HA3 0.228 4.213 3.960 0.042 0.000 0.247 98 G C 0.770 175.797 174.900 0.212 0.000 1.272 98 G CA -0.666 44.534 45.100 0.166 0.000 0.921 98 G HN 0.072 nan 8.290 nan 0.000 0.495 99 K N 1.588 122.056 120.400 0.113 0.000 2.442 99 K HA -0.107 4.239 4.320 0.042 0.000 0.198 99 K C 2.537 179.178 176.600 0.068 0.000 1.044 99 K CA 0.819 57.158 56.287 0.086 0.000 0.948 99 K CB 0.050 32.572 32.500 0.038 0.000 0.762 99 K HN 0.842 nan 8.250 nan 0.000 0.472 100 Q N -0.987 118.836 119.800 0.037 0.000 2.369 100 Q HA -0.142 4.223 4.340 0.042 0.000 0.206 100 Q C 1.092 176.994 176.000 -0.163 0.000 0.963 100 Q CA 0.976 56.705 55.803 -0.123 0.000 0.894 100 Q CB -0.362 28.209 28.738 -0.278 0.000 0.965 100 Q HN 0.356 nan 8.270 nan 0.000 0.475 101 W N 1.909 123.257 121.300 0.079 0.000 3.003 101 W HA 0.141 4.826 4.660 0.041 0.000 0.257 101 W C 2.366 178.944 176.519 0.099 0.000 1.308 101 W CA 0.246 57.668 57.345 0.129 0.000 1.529 101 W CB 0.077 29.606 29.460 0.115 0.000 1.115 101 W HN 0.260 nan 8.180 nan 0.000 0.659 102 Q N 0.319 120.247 119.800 0.213 0.000 2.065 102 Q HA -0.227 4.138 4.340 0.042 0.000 0.213 102 Q C 1.904 177.987 176.000 0.139 0.000 1.012 102 Q CA 2.347 58.240 55.803 0.151 0.000 0.876 102 Q CB -0.840 27.953 28.738 0.091 0.000 0.954 102 Q HN 0.317 nan 8.270 nan 0.000 0.413 103 G N -0.068 108.799 108.800 0.111 0.000 3.371 103 G HA2 0.261 4.247 3.960 0.042 0.000 0.248 103 G HA3 0.261 4.247 3.960 0.042 0.000 0.248 103 G C 0.201 175.187 174.900 0.143 0.000 1.161 103 G CA -0.432 44.736 45.100 0.113 0.000 0.796 103 G HN 0.220 nan 8.290 nan 0.000 0.539 104 I N 1.393 122.074 120.570 0.185 0.000 2.352 104 I HA 0.315 4.510 4.170 0.042 0.000 0.290 104 I C 0.387 176.663 176.117 0.266 0.000 1.036 104 I CA -0.553 60.880 61.300 0.222 0.000 1.336 104 I CB 1.015 39.159 38.000 0.241 0.000 1.407 104 I HN 0.016 nan 8.210 nan 0.000 0.497 105 R N 4.950 125.588 120.500 0.230 0.000 2.607 105 R HA 0.426 4.791 4.340 0.042 0.000 0.261 105 R C 0.882 177.320 176.300 0.230 0.000 1.051 105 R CA -0.966 55.268 56.100 0.225 0.000 1.110 105 R CB 0.897 31.309 30.300 0.188 0.000 1.158 105 R HN 0.507 nan 8.270 nan 0.000 0.543 106 M N 0.913 120.659 119.600 0.243 0.000 2.202 106 M HA -0.158 4.347 4.480 0.042 0.000 0.262 106 M C 2.006 178.352 176.300 0.077 0.000 1.063 106 M CA 1.516 56.973 55.300 0.261 0.000 1.097 106 M CB -0.721 32.076 32.600 0.328 0.000 1.382 106 M HN 0.632 nan 8.290 nan 0.000 0.413 107 L N 0.334 121.576 121.223 0.031 0.000 2.012 107 L HA -0.285 4.080 4.340 0.042 0.000 0.210 107 L C 1.850 178.696 176.870 -0.041 0.000 1.073 107 L CA 1.974 56.759 54.840 -0.092 0.000 0.748 107 L CB -0.683 41.392 42.059 0.027 0.000 0.891 107 L HN 0.317 nan 8.230 nan 0.000 0.431 108 D N -0.124 120.336 120.400 0.099 0.000 2.104 108 D HA -0.231 4.434 4.640 0.042 0.000 0.194 108 D C 2.362 178.657 176.300 -0.009 0.000 0.994 108 D CA 1.200 55.251 54.000 0.086 0.000 0.830 108 D CB -0.185 40.694 40.800 0.133 0.000 0.959 108 D HN 0.382 nan 8.370 nan 0.000 0.452 109 L N 0.949 122.193 121.223 0.036 0.000 2.012 109 L HA -0.191 4.174 4.340 0.042 0.000 0.210 109 L C 2.699 179.481 176.870 -0.146 0.000 1.073 109 L CA 1.229 56.095 54.840 0.044 0.000 0.748 109 L CB -0.527 41.643 42.059 0.185 0.000 0.891 109 L HN -0.008 nan 8.230 nan 0.000 0.431 110 A N -0.283 122.276 122.820 -0.434 0.000 1.972 110 A HA -0.183 4.162 4.320 0.042 0.000 0.219 110 A C 2.046 179.185 177.584 -0.741 0.000 1.169 110 A CA 2.162 53.684 52.037 -0.858 0.000 0.635 110 A CB -0.683 17.403 19.000 -1.524 0.000 0.810 110 A HN 0.539 nan 8.150 nan 0.000 0.446 111 T N -6.086 108.126 114.554 -0.569 0.000 3.174 111 T HA 0.337 4.713 4.350 0.042 0.000 0.269 111 T C 0.135 174.499 174.700 -0.561 0.000 1.017 111 T CA 0.136 61.880 62.100 -0.594 0.000 0.899 111 T CB -0.607 68.228 68.868 -0.055 0.000 1.077 111 T HN 0.711 nan 8.240 nan 0.000 0.552 112 Y N -0.717 119.506 120.300 -0.129 0.000 3.825 112 Y HA -0.209 4.366 4.550 0.041 0.000 0.221 112 Y C 1.130 176.936 175.900 -0.156 0.000 1.195 112 Y CA 0.372 58.396 58.100 -0.127 0.000 1.699 112 Y CB -3.174 35.200 38.460 -0.144 0.000 1.531 112 Y HN 0.384 nan 8.280 nan 0.000 0.640 113 T N -1.767 112.726 114.554 -0.102 0.000 3.132 113 T HA 0.515 4.890 4.350 0.042 0.000 0.274 113 T C 1.663 176.325 174.700 -0.063 0.000 1.011 113 T CA 0.495 62.457 62.100 -0.229 0.000 0.899 113 T CB 0.083 68.586 68.868 -0.607 0.000 1.089 113 T HN 0.576 nan 8.240 nan 0.000 0.543 114 A N 0.848 123.691 122.820 0.039 0.000 2.019 114 A HA 0.412 4.757 4.320 0.042 0.000 0.219 114 A C 1.797 179.534 177.584 0.255 0.000 1.164 114 A CA 1.293 53.397 52.037 0.112 0.000 0.644 114 A CB -0.405 18.612 19.000 0.028 0.000 0.805 114 A HN 0.810 nan 8.150 nan 0.000 0.449 115 G N -3.893 105.102 108.800 0.325 0.000 2.207 115 G HA2 0.433 4.418 3.960 0.042 0.000 0.193 115 G HA3 0.433 4.418 3.960 0.042 0.000 0.193 115 G C 0.954 176.291 174.900 0.729 0.000 1.050 115 G CA 0.463 45.848 45.100 0.476 0.000 0.780 115 G HN 1.934 nan 8.290 nan 0.000 0.504 116 G N -0.724 108.496 108.800 0.700 0.000 2.164 116 G HA2 -0.085 3.900 3.960 0.042 0.000 0.154 116 G HA3 -0.085 3.900 3.960 0.042 0.000 0.154 116 G C 0.462 175.706 174.900 0.573 0.000 1.014 116 G CA -0.122 45.406 45.100 0.714 0.000 0.683 116 G HN 1.114 nan 8.290 nan 0.000 0.500 117 L N 2.642 123.994 121.223 0.215 0.000 2.578 117 L HA 0.208 4.573 4.340 0.042 0.000 0.279 117 L C -0.667 176.271 176.870 0.113 0.000 1.227 117 L CA -0.963 53.757 54.840 -0.201 0.000 0.900 117 L CB 0.309 42.184 42.059 -0.308 0.000 1.144 117 L HN 0.127 nan 8.230 nan 0.000 0.496 118 P HA -0.033 nan 4.420 nan 0.000 0.273 118 P C 0.585 177.974 177.300 0.148 0.000 1.250 118 P CA -0.555 62.658 63.100 0.189 0.000 0.793 118 P CB 0.943 32.772 31.700 0.214 0.000 1.011 119 L N -0.345 120.951 121.223 0.123 0.000 2.013 119 L HA -0.145 4.220 4.340 0.042 0.000 0.212 119 L C 0.972 177.894 176.870 0.087 0.000 1.073 119 L CA 2.060 56.962 54.840 0.103 0.000 0.753 119 L CB -0.624 41.482 42.059 0.078 0.000 0.890 119 L HN 0.350 nan 8.230 nan 0.000 0.432 120 Q N -0.847 118.985 119.800 0.054 0.000 2.399 120 Q HA 0.396 4.762 4.340 0.042 0.000 0.276 120 Q C -0.919 175.045 176.000 -0.060 0.000 1.098 120 Q CA -0.901 54.910 55.803 0.013 0.000 0.827 120 Q CB 2.056 30.779 28.738 -0.025 0.000 1.386 120 Q HN -0.094 nan 8.270 nan 0.000 0.443 121 V N 3.199 123.049 119.914 -0.106 0.000 2.555 121 V HA 0.151 4.296 4.120 0.042 0.000 0.286 121 V C -1.959 173.923 176.094 -0.352 0.000 1.044 121 V CA -1.136 60.943 62.300 -0.369 0.000 1.026 121 V CB 0.596 32.291 31.823 -0.214 0.000 0.981 121 V HN 0.599 nan 8.190 nan 0.000 0.480 122 P HA 0.049 nan 4.420 nan 0.000 0.267 122 P C 0.416 177.607 177.300 -0.182 0.000 1.201 122 P CA -0.065 62.867 63.100 -0.281 0.000 0.775 122 P CB 0.506 32.034 31.700 -0.288 0.000 0.854 123 D N 1.537 121.877 120.400 -0.100 0.000 2.178 123 D HA -0.159 4.506 4.640 0.042 0.000 0.201 123 D C 1.551 177.821 176.300 -0.050 0.000 0.980 123 D CA 1.212 55.177 54.000 -0.058 0.000 0.842 123 D CB -0.151 40.629 40.800 -0.034 0.000 0.948 123 D HN 0.656 nan 8.370 nan 0.000 0.472 124 E N 0.763 120.931 120.200 -0.053 0.000 2.209 124 E HA -0.092 4.283 4.350 0.042 0.000 0.196 124 E C 0.636 177.215 176.600 -0.034 0.000 0.993 124 E CA 0.421 56.802 56.400 -0.032 0.000 0.819 124 E CB -0.072 29.616 29.700 -0.020 0.000 0.745 124 E HN -0.030 nan 8.360 nan 0.000 0.477 125 V N 3.001 122.871 119.914 -0.074 0.000 2.403 125 V HA 0.002 4.147 4.120 0.042 0.000 0.265 125 V C 1.094 177.173 176.094 -0.025 0.000 1.034 125 V CA 1.028 63.293 62.300 -0.058 0.000 1.036 125 V CB 0.599 32.337 31.823 -0.141 0.000 1.032 125 V HN 0.461 nan 8.190 nan 0.000 0.478 126 T N -0.629 113.927 114.554 0.003 0.000 3.003 126 T HA 0.249 4.624 4.350 0.042 0.000 0.261 126 T C 0.116 174.827 174.700 0.019 0.000 1.003 126 T CA 0.225 62.330 62.100 0.007 0.000 0.917 126 T CB 0.243 69.116 68.868 0.008 0.000 1.084 126 T HN 0.699 nan 8.240 nan 0.000 0.522 127 D N -0.154 120.269 120.400 0.037 0.000 2.768 127 D HA 0.264 4.929 4.640 0.042 0.000 0.327 127 D C 0.502 176.853 176.300 0.085 0.000 1.302 127 D CA -0.817 53.211 54.000 0.047 0.000 0.897 127 D CB 0.371 41.196 40.800 0.041 0.000 1.420 127 D HN -0.135 nan 8.370 nan 0.000 0.494 128 N N -0.721 118.031 118.700 0.087 0.000 2.043 128 N HA -0.132 4.633 4.740 0.042 0.000 0.193 128 N C 1.824 177.458 175.510 0.206 0.000 1.037 128 N CA 2.771 55.904 53.050 0.138 0.000 0.851 128 N CB -0.230 38.318 38.487 0.101 0.000 1.027 128 N HN 0.497 nan 8.380 nan 0.000 0.422 129 A N -0.242 122.666 122.820 0.148 0.000 1.933 129 A HA -0.138 4.207 4.320 0.042 0.000 0.218 129 A C 2.222 179.891 177.584 0.141 0.000 1.175 129 A CA 2.005 54.126 52.037 0.139 0.000 0.628 129 A CB -0.831 18.224 19.000 0.091 0.000 0.814 129 A HN 0.501 nan 8.150 nan 0.000 0.444 130 S N -0.609 115.168 115.700 0.128 0.000 2.414 130 S HA -0.051 4.444 4.470 0.042 0.000 0.227 130 S C 1.789 176.500 174.600 0.184 0.000 1.022 130 S CA 1.101 59.374 58.200 0.122 0.000 0.958 130 S CB -0.515 62.732 63.200 0.078 0.000 0.797 130 S HN 0.341 nan 8.310 nan 0.000 0.493 131 L N 1.473 122.839 121.223 0.240 0.000 2.046 131 L HA 0.095 4.461 4.340 0.042 0.000 0.208 131 L C 2.351 179.524 176.870 0.506 0.000 1.077 131 L CA 1.491 56.561 54.840 0.383 0.000 0.747 131 L CB -0.656 41.660 42.059 0.429 0.000 0.896 131 L HN 0.376 nan 8.230 nan 0.000 0.432 132 L N -0.682 120.794 121.223 0.422 0.000 2.012 132 L HA -0.258 4.107 4.340 0.042 0.000 0.210 132 L C 2.835 179.742 176.870 0.062 0.000 1.073 132 L CA 1.633 56.546 54.840 0.121 0.000 0.748 132 L CB -0.495 41.587 42.059 0.039 0.000 0.891 132 L HN 0.387 nan 8.230 nan 0.000 0.431 133 R N -0.387 120.180 120.500 0.112 0.000 2.096 133 R HA -0.278 4.088 4.340 0.042 0.000 0.240 133 R C 2.333 178.713 176.300 0.133 0.000 1.139 133 R CA 2.306 58.465 56.100 0.099 0.000 0.952 133 R CB -0.782 29.581 30.300 0.106 0.000 0.854 133 R HN 0.346 nan 8.270 nan 0.000 0.436 134 F N 0.644 120.597 119.950 0.005 0.000 2.046 134 F HA -0.254 4.298 4.527 0.042 0.000 0.297 134 F C 1.784 177.572 175.800 -0.020 0.000 1.123 134 F CA 1.610 59.569 58.000 -0.068 0.000 1.199 134 F CB -0.976 37.892 39.000 -0.221 0.000 0.972 134 F HN -0.001 nan 8.300 nan 0.000 0.474 135 Y N 0.617 120.796 120.300 -0.200 0.000 2.293 135 Y HA -0.167 4.408 4.550 0.042 0.000 0.291 135 Y C 2.655 178.665 175.900 0.183 0.000 1.137 135 Y CA 1.483 59.512 58.100 -0.117 0.000 1.202 135 Y CB -1.000 37.380 38.460 -0.134 0.000 0.990 135 Y HN 0.178 nan 8.280 nan 0.000 0.537 136 Q N 0.165 120.045 119.800 0.134 0.000 2.124 136 Q HA -0.202 4.163 4.340 0.042 0.000 0.202 136 Q C 1.593 177.691 176.000 0.164 0.000 0.977 136 Q CA 1.769 57.647 55.803 0.125 0.000 0.850 136 Q CB -0.594 28.139 28.738 -0.008 0.000 0.901 136 Q HN 0.748 nan 8.270 nan 0.000 0.429 137 N N -1.491 117.282 118.700 0.122 0.000 2.336 137 N HA -0.083 4.682 4.740 0.042 0.000 0.189 137 N C 0.044 175.622 175.510 0.114 0.000 1.113 137 N CA -0.280 52.829 53.050 0.099 0.000 0.858 137 N CB -0.159 38.377 38.487 0.081 0.000 0.970 137 N HN 0.099 nan 8.380 nan 0.000 0.471 138 W N 2.324 123.587 121.300 -0.062 0.000 2.322 138 W HA 0.227 4.912 4.660 0.042 0.000 0.328 138 W C -0.675 175.796 176.519 -0.080 0.000 1.395 138 W CA -0.156 57.128 57.345 -0.102 0.000 1.267 138 W CB 0.566 29.921 29.460 -0.174 0.000 1.259 138 W HN 0.040 nan 8.180 nan 0.000 0.560 139 Q N 8.681 128.071 119.800 -0.684 0.000 2.368 139 Q HA 0.256 4.621 4.340 0.042 0.000 0.263 139 Q C -2.082 173.193 176.000 -1.208 0.000 1.009 139 Q CA -1.916 53.404 55.803 -0.806 0.000 0.818 139 Q CB 1.440 29.938 28.738 -0.400 0.000 1.239 139 Q HN 0.357 nan 8.270 nan 0.000 0.464 140 P HA -0.019 nan 4.420 nan 0.000 0.267 140 P C 0.168 177.132 177.300 -0.560 0.000 1.205 140 P CA 0.242 62.664 63.100 -1.129 0.000 0.765 140 P CB 0.954 32.031 31.700 -1.038 0.000 0.828 141 Q N 2.829 122.364 119.800 -0.442 0.000 2.187 141 Q HA -0.017 4.349 4.340 0.042 0.000 0.199 141 Q C -0.161 175.422 176.000 -0.694 0.000 0.957 141 Q CA 0.963 56.341 55.803 -0.708 0.000 0.857 141 Q CB 0.252 28.256 28.738 -1.224 0.000 0.929 141 Q HN 0.512 nan 8.270 nan 0.000 0.453 142 W N 1.094 122.355 121.300 -0.065 0.000 2.882 142 W HA 0.434 5.120 4.660 0.043 0.000 0.345 142 W C -0.332 176.150 176.519 -0.062 0.000 1.125 142 W CA -1.006 56.310 57.345 -0.049 0.000 1.167 142 W CB 0.899 30.348 29.460 -0.019 0.000 1.431 142 W HN -0.162 nan 8.180 nan 0.000 0.543 143 K N 2.142 122.654 120.400 0.187 0.000 2.276 143 K HA 0.094 4.439 4.320 0.042 0.000 0.259 143 K C -1.928 174.737 176.600 0.109 0.000 1.001 143 K CA -1.015 55.328 56.287 0.093 0.000 0.927 143 K CB -0.177 32.370 32.500 0.078 0.000 0.969 143 K HN -0.025 nan 8.250 nan 0.000 0.490 144 P HA -0.056 nan 4.420 nan 0.000 0.269 144 P C 0.290 177.636 177.300 0.077 0.000 1.209 144 P CA 0.335 63.489 63.100 0.090 0.000 0.776 144 P CB 0.488 32.251 31.700 0.106 0.000 0.876 145 G N 1.826 110.626 108.800 -0.001 0.000 2.176 145 G HA2 -0.262 3.723 3.960 0.042 0.000 0.252 145 G HA3 -0.262 3.723 3.960 0.042 0.000 0.252 145 G C 0.580 175.395 174.900 -0.141 0.000 1.024 145 G CA 0.739 45.800 45.100 -0.066 0.000 0.755 145 G HN 0.794 nan 8.290 nan 0.000 0.507 146 T N -4.875 109.573 114.554 -0.176 0.000 2.980 146 T HA 0.439 4.814 4.350 0.042 0.000 0.252 146 T C 0.661 175.187 174.700 -0.290 0.000 0.962 146 T CA 1.251 63.263 62.100 -0.147 0.000 0.932 146 T CB 1.035 69.879 68.868 -0.041 0.000 1.188 146 T HN 0.596 nan 8.240 nan 0.000 0.500 147 T N 2.055 116.379 114.554 -0.383 0.000 2.879 147 T HA 0.544 4.919 4.350 0.042 0.000 0.290 147 T C -1.122 173.324 174.700 -0.425 0.000 0.993 147 T CA -0.692 61.084 62.100 -0.541 0.000 0.975 147 T CB 2.585 70.808 68.868 -1.074 0.000 0.981 147 T HN 0.236 nan 8.240 nan 0.000 0.439 148 R N 2.935 123.225 120.500 -0.350 0.000 2.221 148 R HA 0.585 4.950 4.340 0.042 0.000 0.327 148 R C -1.393 174.834 176.300 -0.122 0.000 1.033 148 R CA -0.734 55.246 56.100 -0.200 0.000 0.887 148 R CB 0.364 30.590 30.300 -0.123 0.000 1.057 148 R HN 0.424 nan 8.270 nan 0.000 0.455 149 L N 5.947 127.157 121.223 -0.023 0.000 2.406 149 L HA 0.256 4.621 4.340 0.042 0.000 0.270 149 L C -1.445 175.444 176.870 0.032 0.000 0.982 149 L CA -0.748 54.110 54.840 0.029 0.000 0.843 149 L CB 1.049 43.172 42.059 0.107 0.000 1.225 149 L HN 0.560 nan 8.230 nan 0.000 0.412 150 Y N 4.738 124.922 120.300 -0.194 0.000 2.804 150 Y HA 0.379 4.954 4.550 0.041 0.000 0.338 150 Y C 0.107 175.818 175.900 -0.315 0.000 1.252 150 Y CA 0.928 58.731 58.100 -0.495 0.000 1.576 150 Y CB 0.219 38.443 38.460 -0.392 0.000 1.223 150 Y HN 0.778 nan 8.280 nan 0.000 0.536 151 A N 5.569 128.112 122.820 -0.463 0.000 2.459 151 A HA 0.356 4.701 4.320 0.042 0.000 0.296 151 A C 0.044 177.624 177.584 -0.007 0.000 1.039 151 A CA -0.904 51.095 52.037 -0.062 0.000 0.698 151 A CB 0.979 20.024 19.000 0.075 0.000 1.261 151 A HN 0.741 nan 8.150 nan 0.000 0.405 152 N N 1.362 120.115 118.700 0.087 0.000 2.270 152 N HA -0.075 4.690 4.740 0.042 0.000 0.181 152 N C 1.839 177.460 175.510 0.185 0.000 1.016 152 N CA 1.481 54.622 53.050 0.152 0.000 0.870 152 N CB -0.114 38.496 38.487 0.206 0.000 0.979 152 N HN 0.806 nan 8.380 nan 0.000 0.431 153 A N -0.094 122.849 122.820 0.205 0.000 2.019 153 A HA -0.075 4.270 4.320 0.042 0.000 0.219 153 A C 2.445 180.239 177.584 0.350 0.000 1.164 153 A CA 1.606 53.839 52.037 0.327 0.000 0.644 153 A CB -0.442 18.783 19.000 0.375 0.000 0.805 153 A HN 0.286 nan 8.150 nan 0.000 0.449 154 S N -0.752 115.090 115.700 0.237 0.000 2.303 154 S HA 0.017 4.513 4.470 0.042 0.000 0.207 154 S C 1.902 176.608 174.600 0.177 0.000 1.025 154 S CA 0.867 59.184 58.200 0.195 0.000 0.953 154 S CB -0.410 62.909 63.200 0.199 0.000 0.932 154 S HN 0.501 nan 8.310 nan 0.000 0.472 155 I N 1.283 121.967 120.570 0.190 0.000 2.454 155 I HA -0.055 4.140 4.170 0.042 0.000 0.254 155 I C 2.119 178.333 176.117 0.162 0.000 1.156 155 I CA 1.321 62.714 61.300 0.154 0.000 1.433 155 I CB -0.602 37.482 38.000 0.141 0.000 1.082 155 I HN 0.491 nan 8.210 nan 0.000 0.432 156 G N 0.785 109.661 108.800 0.127 0.000 2.422 156 G HA2 -0.239 3.746 3.960 0.042 0.000 0.218 156 G HA3 -0.239 3.746 3.960 0.042 0.000 0.218 156 G C 1.648 176.543 174.900 -0.009 0.000 1.146 156 G CA 0.563 45.685 45.100 0.038 0.000 0.769 156 G HN 0.414 nan 8.290 nan 0.000 0.547 157 L N -0.622 120.631 121.223 0.050 0.000 2.109 157 L HA 0.101 4.466 4.340 0.042 0.000 0.207 157 L C 2.555 179.379 176.870 -0.078 0.000 1.086 157 L CA 1.059 55.860 54.840 -0.064 0.000 0.760 157 L CB -0.307 41.657 42.059 -0.158 0.000 0.910 157 L HN 0.299 nan 8.230 nan 0.000 0.437 158 F N 0.704 120.598 119.950 -0.094 0.000 2.161 158 F HA -0.148 4.404 4.527 0.042 0.000 0.300 158 F C 2.065 177.806 175.800 -0.098 0.000 1.089 158 F CA 1.661 59.603 58.000 -0.097 0.000 1.282 158 F CB -0.637 38.316 39.000 -0.079 0.000 1.010 158 F HN 0.026 nan 8.300 nan 0.000 0.485 159 G N -0.231 108.453 108.800 -0.194 0.000 2.404 159 G HA2 -0.185 3.800 3.960 0.042 0.000 0.215 159 G HA3 -0.185 3.800 3.960 0.042 0.000 0.215 159 G C 1.850 176.625 174.900 -0.209 0.000 1.174 159 G CA 0.861 45.837 45.100 -0.206 0.000 0.780 159 G HN 0.623 nan 8.290 nan 0.000 0.537 160 A N 0.328 122.987 122.820 -0.269 0.000 1.877 160 A HA 0.054 4.400 4.320 0.042 0.000 0.216 160 A C 2.354 179.778 177.584 -0.267 0.000 1.186 160 A CA 1.505 53.396 52.037 -0.243 0.000 0.620 160 A CB -0.452 18.375 19.000 -0.290 0.000 0.822 160 A HN 0.293 nan 8.150 nan 0.000 0.443 161 L N -0.488 120.529 121.223 -0.344 0.000 2.093 161 L HA -0.037 4.328 4.340 0.042 0.000 0.208 161 L C 2.916 179.498 176.870 -0.481 0.000 1.085 161 L CA 1.693 56.316 54.840 -0.362 0.000 0.755 161 L CB -1.067 40.814 42.059 -0.296 0.000 0.904 161 L HN 0.401 nan 8.230 nan 0.000 0.435 162 A N -0.712 121.745 122.820 -0.605 0.000 2.019 162 A HA -0.123 4.222 4.320 0.042 0.000 0.219 162 A C 2.057 179.418 177.584 -0.371 0.000 1.164 162 A CA 1.730 53.384 52.037 -0.639 0.000 0.644 162 A CB -0.755 17.712 19.000 -0.889 0.000 0.805 162 A HN 0.344 nan 8.150 nan 0.000 0.449 163 V N -3.723 116.041 119.914 -0.251 0.000 3.649 163 V HA 0.111 4.256 4.120 0.042 0.000 0.275 163 V C 1.639 177.657 176.094 -0.125 0.000 1.281 163 V CA 0.997 63.198 62.300 -0.165 0.000 1.143 163 V CB -0.430 31.319 31.823 -0.124 0.000 0.892 163 V HN 0.389 nan 8.190 nan 0.000 0.441 164 K N 1.220 121.539 120.400 -0.134 0.000 2.032 164 K HA -0.080 4.265 4.320 0.042 0.000 0.209 164 K C -0.069 176.518 176.600 -0.022 0.000 1.048 164 K CA 2.157 58.401 56.287 -0.071 0.000 0.927 164 K CB -1.266 31.207 32.500 -0.045 0.000 0.712 164 K HN 0.463 nan 8.250 nan 0.000 0.441 165 P HA -0.114 nan 4.420 nan 0.000 0.223 165 P C 1.252 178.548 177.300 -0.006 0.000 1.151 165 P CA 1.246 64.362 63.100 0.027 0.000 0.787 165 P CB 0.075 31.814 31.700 0.063 0.000 0.788 166 S N -1.551 114.127 115.700 -0.036 0.000 2.453 166 S HA 0.059 4.554 4.470 0.042 0.000 0.231 166 S C 1.871 176.449 174.600 -0.037 0.000 1.005 166 S CA 0.992 59.167 58.200 -0.042 0.000 0.949 166 S CB -1.372 61.788 63.200 -0.067 0.000 0.774 166 S HN 0.267 nan 8.310 nan 0.000 0.510 167 G N 0.690 109.468 108.800 -0.036 0.000 2.179 167 G HA2 -0.260 3.725 3.960 0.042 0.000 0.260 167 G HA3 -0.260 3.725 3.960 0.042 0.000 0.260 167 G C 0.004 174.880 174.900 -0.039 0.000 0.977 167 G CA 0.542 45.624 45.100 -0.031 0.000 0.641 167 G HN 0.547 nan 8.290 nan 0.000 0.533 168 M N 1.699 121.268 119.600 -0.052 0.000 2.423 168 M HA 0.433 4.938 4.480 0.042 0.000 0.335 168 M C -2.079 174.186 176.300 -0.059 0.000 1.177 168 M CA -2.040 53.225 55.300 -0.058 0.000 1.038 168 M CB 1.587 34.142 32.600 -0.074 0.000 1.641 168 M HN -0.081 nan 8.290 nan 0.000 0.455 169 P HA -0.035 nan 4.420 nan 0.000 0.271 169 P C -0.081 177.206 177.300 -0.022 0.000 1.218 169 P CA -0.029 63.056 63.100 -0.024 0.000 0.780 169 P CB 0.595 32.282 31.700 -0.020 0.000 0.901 170 Y N 2.060 122.296 120.300 -0.106 0.000 2.102 170 Y HA -0.302 4.273 4.550 0.041 0.000 0.280 170 Y C 2.564 178.402 175.900 -0.104 0.000 1.178 170 Y CA 2.517 60.547 58.100 -0.116 0.000 1.146 170 Y CB -0.186 38.196 38.460 -0.130 0.000 0.968 170 Y HN 0.501 nan 8.280 nan 0.000 0.504 171 E N -0.394 119.832 120.200 0.043 0.000 2.077 171 E HA -0.325 4.050 4.350 0.042 0.000 0.193 171 E C 2.301 178.831 176.600 -0.115 0.000 0.989 171 E CA 1.458 57.841 56.400 -0.028 0.000 0.800 171 E CB -0.276 29.431 29.700 0.011 0.000 0.746 171 E HN 0.712 nan 8.360 nan 0.000 0.452 172 Q N -0.167 119.575 119.800 -0.097 0.000 2.123 172 Q HA -0.116 4.250 4.340 0.042 0.000 0.199 172 Q C 2.020 177.935 176.000 -0.141 0.000 0.966 172 Q CA 1.107 56.851 55.803 -0.099 0.000 0.845 172 Q CB -0.108 28.589 28.738 -0.068 0.000 0.907 172 Q HN 0.320 nan 8.270 nan 0.000 0.439 173 A N 0.893 123.599 122.820 -0.191 0.000 1.877 173 A HA -0.229 4.116 4.320 0.042 0.000 0.216 173 A C 2.026 179.456 177.584 -0.258 0.000 1.186 173 A CA 1.723 53.627 52.037 -0.222 0.000 0.620 173 A CB -0.633 18.199 19.000 -0.279 0.000 0.822 173 A HN 0.536 nan 8.150 nan 0.000 0.443 174 M N 0.040 119.418 119.600 -0.370 0.000 2.086 174 M HA -0.103 4.402 4.480 0.042 0.000 0.261 174 M C 2.005 178.181 176.300 -0.206 0.000 1.067 174 M CA 2.589 57.692 55.300 -0.328 0.000 1.116 174 M CB -1.006 31.349 32.600 -0.408 0.000 1.348 174 M HN 0.369 nan 8.290 nan 0.000 0.407 175 T N -0.370 114.072 114.554 -0.187 0.000 2.777 175 T HA -0.098 4.278 4.350 0.042 0.000 0.266 175 T C 1.708 176.335 174.700 -0.122 0.000 1.040 175 T CA 1.996 64.002 62.100 -0.157 0.000 1.141 175 T CB -0.619 68.171 68.868 -0.131 0.000 0.868 175 T HN 0.460 nan 8.240 nan 0.000 0.444 176 T N 2.046 116.534 114.554 -0.109 0.000 2.777 176 T HA -0.021 4.354 4.350 0.042 0.000 0.266 176 T C 2.004 176.663 174.700 -0.069 0.000 1.040 176 T CA 0.825 62.876 62.100 -0.083 0.000 1.141 176 T CB -0.049 68.773 68.868 -0.076 0.000 0.868 176 T HN 0.378 nan 8.240 nan 0.000 0.444 177 R N 0.039 120.494 120.500 -0.075 0.000 2.265 177 R HA 0.297 4.662 4.340 0.042 0.000 0.194 177 R C 1.530 177.822 176.300 -0.013 0.000 0.931 177 R CA 0.363 56.435 56.100 -0.047 0.000 1.032 177 R CB 0.231 30.498 30.300 -0.055 0.000 0.980 177 R HN 0.288 nan 8.270 nan 0.000 0.497 178 V N 0.473 120.377 119.914 -0.018 0.000 3.054 178 V HA 0.019 4.164 4.120 0.042 0.000 0.227 178 V C 2.093 178.208 176.094 0.034 0.000 1.252 178 V CA 0.236 62.567 62.300 0.052 0.000 1.279 178 V CB -0.194 31.684 31.823 0.091 0.000 1.118 178 V HN 0.012 nan 8.190 nan 0.000 0.504 179 L N 0.188 121.380 121.223 -0.052 0.000 1.976 179 L HA -0.152 4.213 4.340 0.042 0.000 0.209 179 L C 2.581 179.395 176.870 -0.093 0.000 1.071 179 L CA 1.908 56.686 54.840 -0.104 0.000 0.746 179 L CB -0.788 41.136 42.059 -0.225 0.000 0.890 179 L HN 0.281 nan 8.230 nan 0.000 0.432 180 K N -0.113 120.226 120.400 -0.101 0.000 2.032 180 K HA -0.163 4.183 4.320 0.042 0.000 0.209 180 K C 0.029 176.601 176.600 -0.047 0.000 1.048 180 K CA 1.573 57.808 56.287 -0.086 0.000 0.927 180 K CB -1.216 31.235 32.500 -0.083 0.000 0.712 180 K HN 0.259 nan 8.250 nan 0.000 0.441 181 P HA -0.128 nan 4.420 nan 0.000 0.216 181 P C 0.922 178.227 177.300 0.008 0.000 1.150 181 P CA 1.125 64.220 63.100 -0.007 0.000 0.837 181 P CB 0.102 31.804 31.700 0.003 0.000 0.786 182 L N -1.522 119.720 121.223 0.031 0.000 2.612 182 L HA 0.100 4.465 4.340 0.042 0.000 0.230 182 L C 0.289 177.179 176.870 0.034 0.000 1.140 182 L CA 0.190 55.066 54.840 0.060 0.000 0.896 182 L CB -0.763 41.386 42.059 0.150 0.000 1.065 182 L HN -0.042 nan 8.230 nan 0.000 0.447 183 K N 0.480 120.877 120.400 -0.006 0.000 3.096 183 K HA -0.174 4.171 4.320 0.042 0.000 0.266 183 K C -0.283 176.293 176.600 -0.041 0.000 1.043 183 K CA 0.476 56.746 56.287 -0.029 0.000 0.758 183 K CB -1.613 30.881 32.500 -0.010 0.000 1.260 183 K HN 0.286 nan 8.250 nan 0.000 0.481 184 L N 0.845 122.023 121.223 -0.074 0.000 2.512 184 L HA 0.128 4.493 4.340 0.042 0.000 0.247 184 L C 0.692 177.381 176.870 -0.301 0.000 1.204 184 L CA -0.544 54.224 54.840 -0.120 0.000 1.153 184 L CB 0.427 42.439 42.059 -0.079 0.000 1.415 184 L HN 0.126 nan 8.230 nan 0.000 0.406 185 D N -0.607 119.609 120.400 -0.306 0.000 2.348 185 D HA -0.074 4.591 4.640 0.042 0.000 0.216 185 D C 1.025 176.672 176.300 -1.089 0.000 0.970 185 D CA 1.123 54.785 54.000 -0.565 0.000 0.889 185 D CB 0.277 40.841 40.800 -0.394 0.000 0.912 185 D HN 0.481 nan 8.370 nan 0.000 0.524 186 H N -0.380 118.356 119.070 -0.557 0.000 2.505 186 H HA 0.249 4.830 4.556 0.042 0.000 0.260 186 H C -0.221 174.622 175.328 -0.809 0.000 1.168 186 H CA -0.024 55.640 56.048 -0.640 0.000 0.945 186 H CB 0.351 29.982 29.762 -0.219 0.000 1.800 186 H HN -0.164 nan 8.280 nan 0.000 0.586 187 T N 1.265 115.209 114.554 -1.017 0.000 2.786 187 T HA 0.306 4.681 4.350 0.042 0.000 0.283 187 T C -0.657 173.510 174.700 -0.888 0.000 0.992 187 T CA -0.491 61.161 62.100 -0.748 0.000 0.954 187 T CB 1.015 69.544 68.868 -0.564 0.000 0.934 187 T HN 0.265 nan 8.240 nan 0.000 0.440 188 W N 2.321 123.438 121.300 -0.305 0.000 3.022 188 W HA 0.569 5.255 4.660 0.043 0.000 0.335 188 W C 0.559 176.908 176.519 -0.285 0.000 1.133 188 W CA -0.864 56.316 57.345 -0.276 0.000 1.219 188 W CB 0.975 30.289 29.460 -0.244 0.000 1.409 188 W HN 0.482 nan 8.180 nan 0.000 0.507 189 I N 1.470 122.057 120.570 0.028 0.000 2.494 189 I HA 0.003 4.198 4.170 0.042 0.000 0.250 189 I C -0.008 176.088 176.117 -0.035 0.000 1.112 189 I CA 0.737 62.006 61.300 -0.051 0.000 1.438 189 I CB -0.006 37.969 38.000 -0.042 0.000 1.111 189 I HN 0.384 nan 8.210 nan 0.000 0.431 190 N N 0.151 118.850 118.700 -0.001 0.000 2.399 190 N HA 0.285 5.050 4.740 0.042 0.000 0.284 190 N C -0.935 174.462 175.510 -0.190 0.000 1.025 190 N CA -0.251 52.754 53.050 -0.076 0.000 0.885 190 N CB 2.975 41.420 38.487 -0.069 0.000 1.339 190 N HN -0.141 nan 8.380 nan 0.000 0.487 191 V N 3.626 123.352 119.914 -0.313 0.000 2.455 191 V HA 0.431 4.576 4.120 0.042 0.000 0.273 191 V C -2.133 173.606 176.094 -0.591 0.000 1.045 191 V CA -1.440 60.457 62.300 -0.672 0.000 0.976 191 V CB 0.329 31.820 31.823 -0.553 0.000 0.993 191 V HN 0.554 nan 8.190 nan 0.000 0.475 192 P HA 0.159 nan 4.420 nan 0.000 0.271 192 P C 0.598 177.704 177.300 -0.324 0.000 1.233 192 P CA -0.201 62.600 63.100 -0.498 0.000 0.789 192 P CB 0.497 31.862 31.700 -0.558 0.000 0.951 193 K N 1.251 121.531 120.400 -0.200 0.000 2.063 193 K HA -0.202 4.144 4.320 0.042 0.000 0.208 193 K C 1.731 178.264 176.600 -0.112 0.000 1.048 193 K CA 1.763 57.974 56.287 -0.127 0.000 0.928 193 K CB -0.602 31.844 32.500 -0.090 0.000 0.713 193 K HN 0.496 nan 8.250 nan 0.000 0.442 194 A N 0.795 123.545 122.820 -0.116 0.000 2.066 194 A HA -0.086 4.259 4.320 0.042 0.000 0.218 194 A C 1.486 179.041 177.584 -0.048 0.000 1.157 194 A CA 1.149 53.144 52.037 -0.069 0.000 0.670 194 A CB -0.107 18.868 19.000 -0.042 0.000 0.804 194 A HN 0.294 nan 8.150 nan 0.000 0.453 195 E N -0.463 119.678 120.200 -0.098 0.000 2.447 195 E HA -0.033 4.342 4.350 0.042 0.000 0.195 195 E C 1.470 178.073 176.600 0.006 0.000 1.028 195 E CA 0.207 56.616 56.400 0.016 0.000 0.876 195 E CB -0.096 29.518 29.700 -0.143 0.000 0.885 195 E HN 0.786 nan 8.360 nan 0.000 0.500 196 E N 1.273 121.433 120.200 -0.067 0.000 2.130 196 E HA -0.200 4.175 4.350 0.042 0.000 0.196 196 E C 1.851 178.442 176.600 -0.015 0.000 0.998 196 E CA 1.117 57.507 56.400 -0.018 0.000 0.806 196 E CB 0.030 29.707 29.700 -0.039 0.000 0.738 196 E HN 0.190 nan 8.360 nan 0.000 0.459 197 A N -0.224 122.536 122.820 -0.099 0.000 2.131 197 A HA -0.199 4.146 4.320 0.042 0.000 0.220 197 A C 1.393 178.878 177.584 -0.164 0.000 1.158 197 A CA 1.555 53.504 52.037 -0.146 0.000 0.665 197 A CB -0.694 18.177 19.000 -0.215 0.000 0.795 197 A HN 0.369 nan 8.150 nan 0.000 0.460 198 H N -3.699 115.393 119.070 0.037 0.000 2.544 198 H HA 0.096 4.677 4.556 0.042 0.000 0.269 198 H C 0.051 175.412 175.328 0.055 0.000 0.970 198 H CA 0.184 56.256 56.048 0.040 0.000 1.219 198 H CB 0.089 29.876 29.762 0.043 0.000 1.421 198 H HN 0.453 nan 8.280 nan 0.000 0.555 199 Y N 2.517 122.801 120.300 -0.025 0.000 2.605 199 Y HA 0.264 4.840 4.550 0.042 0.000 0.336 199 Y C 0.405 176.188 175.900 -0.196 0.000 1.111 199 Y CA -1.520 56.495 58.100 -0.141 0.000 1.422 199 Y CB -0.764 37.559 38.460 -0.228 0.000 1.193 199 Y HN 0.137 nan 8.280 nan 0.000 0.526 200 A N 5.778 128.681 122.820 0.138 0.000 2.346 200 A HA 0.274 4.619 4.320 0.042 0.000 0.252 200 A C -0.855 176.664 177.584 -0.109 0.000 1.089 200 A CA -0.431 51.620 52.037 0.023 0.000 0.797 200 A CB 0.290 19.251 19.000 -0.065 0.000 1.047 200 A HN 0.874 nan 8.150 nan 0.000 0.494 201 W N -0.262 121.013 121.300 -0.042 0.000 2.438 201 W HA 0.513 5.198 4.660 0.042 0.000 0.324 201 W C 0.778 176.960 176.519 -0.561 0.000 1.119 201 W CA 0.251 57.426 57.345 -0.282 0.000 1.221 201 W CB 1.544 30.775 29.460 -0.382 0.000 1.253 201 W HN 0.943 nan 8.180 nan 0.000 0.555 202 G N 1.516 110.113 108.800 -0.339 0.000 2.507 202 G HA2 0.468 4.453 3.960 0.042 0.000 0.271 202 G HA3 0.468 4.453 3.960 0.042 0.000 0.271 202 G C -2.102 172.375 174.900 -0.705 0.000 1.189 202 G CA -0.327 44.358 45.100 -0.692 0.000 0.859 202 G HN 0.420 nan 8.290 nan 0.000 0.542 203 Y N -0.237 120.001 120.300 -0.103 0.000 2.346 203 Y HA 0.463 5.038 4.550 0.041 0.000 0.332 203 Y C 0.965 176.863 175.900 -0.003 0.000 0.985 203 Y CA -0.836 57.251 58.100 -0.022 0.000 1.112 203 Y CB 2.511 40.960 38.460 -0.018 0.000 1.170 203 Y HN 0.647 nan 8.280 nan 0.000 0.447 204 R N 0.697 121.264 120.500 0.112 0.000 1.906 204 R HA 0.226 4.591 4.340 0.042 0.000 0.186 204 R C -0.408 175.945 176.300 0.088 0.000 1.615 204 R CA 0.537 56.688 56.100 0.086 0.000 1.265 204 R CB 0.346 30.681 30.300 0.057 0.000 0.976 204 R HN 0.634 nan 8.270 nan 0.000 0.487 205 D N -0.669 119.774 120.400 0.071 0.000 2.749 205 D HA 0.212 4.877 4.640 0.042 0.000 0.338 205 D C -0.413 175.920 176.300 0.054 0.000 1.236 205 D CA 0.452 54.485 54.000 0.055 0.000 0.845 205 D CB 1.317 42.139 40.800 0.037 0.000 1.080 205 D HN 0.753 nan 8.370 nan 0.000 0.497 206 G N 1.816 110.666 108.800 0.083 0.000 2.195 206 G HA2 -0.269 3.716 3.960 0.042 0.000 0.246 206 G HA3 -0.269 3.716 3.960 0.042 0.000 0.246 206 G C 0.544 175.510 174.900 0.110 0.000 0.984 206 G CA -0.033 45.114 45.100 0.079 0.000 0.633 206 G HN 0.363 nan 8.290 nan 0.000 0.525 207 K N 0.994 121.452 120.400 0.097 0.000 2.159 207 K HA 0.725 5.070 4.320 0.042 0.000 0.266 207 K C 0.566 177.171 176.600 0.009 0.000 0.975 207 K CA -0.036 56.276 56.287 0.042 0.000 0.865 207 K CB 1.092 33.597 32.500 0.009 0.000 1.087 207 K HN 0.512 nan 8.250 nan 0.000 0.446 208 A N 3.234 125.985 122.820 -0.115 0.000 2.409 208 A HA 0.403 4.748 4.320 0.042 0.000 0.267 208 A C -0.395 177.112 177.584 -0.128 0.000 1.127 208 A CA -0.404 51.417 52.037 -0.360 0.000 0.795 208 A CB -0.012 18.595 19.000 -0.655 0.000 1.061 208 A HN 0.566 nan 8.150 nan 0.000 0.502 209 V N 0.623 120.554 119.914 0.028 0.000 3.114 209 V HA 0.910 5.055 4.120 0.042 0.000 0.308 209 V C -0.550 175.682 176.094 0.231 0.000 1.168 209 V CA -1.100 61.302 62.300 0.170 0.000 1.015 209 V CB 1.873 33.743 31.823 0.078 0.000 1.050 209 V HN 1.006 nan 8.190 nan 0.000 0.433 210 R N 0.900 121.510 120.500 0.184 0.000 2.799 210 R HA 0.732 5.097 4.340 0.042 0.000 0.270 210 R C -1.329 175.043 176.300 0.120 0.000 1.010 210 R CA -0.850 55.302 56.100 0.088 0.000 0.916 210 R CB 2.486 32.646 30.300 -0.234 0.000 1.228 210 R HN 0.752 nan 8.270 nan 0.000 0.469 211 V N 2.294 122.290 119.914 0.138 0.000 2.637 211 V HA 0.116 4.261 4.120 0.042 0.000 0.296 211 V C 0.038 176.203 176.094 0.119 0.000 1.046 211 V CA 0.328 62.715 62.300 0.145 0.000 1.066 211 V CB 1.225 33.158 31.823 0.184 0.000 0.968 211 V HN 0.895 nan 8.190 nan 0.000 0.483 212 S N 7.152 122.922 115.700 0.117 0.000 2.632 212 S HA 0.667 5.162 4.470 0.042 0.000 0.271 212 S C -2.436 172.241 174.600 0.128 0.000 1.260 212 S CA -1.123 57.135 58.200 0.097 0.000 1.010 212 S CB 1.217 64.460 63.200 0.072 0.000 0.965 212 S HN 0.699 nan 8.310 nan 0.000 0.534 213 P HA 0.641 nan 4.420 nan 0.000 0.274 213 P C -0.164 177.195 177.300 0.099 0.000 1.246 213 P CA -0.191 62.952 63.100 0.073 0.000 0.795 213 P CB 0.651 32.369 31.700 0.030 0.000 1.006 214 G N 0.387 109.237 108.800 0.083 0.000 2.579 214 G HA2 0.407 4.392 3.960 0.042 0.000 0.292 214 G HA3 0.407 4.392 3.960 0.042 0.000 0.292 214 G C -1.217 173.700 174.900 0.028 0.000 1.484 214 G CA -0.686 44.473 45.100 0.099 0.000 0.813 214 G HN 0.257 nan 8.290 nan 0.000 0.515 215 M N 1.228 120.837 119.600 0.016 0.000 2.252 215 M HA 0.132 4.637 4.480 0.042 0.000 0.348 215 M C 0.554 176.834 176.300 -0.034 0.000 1.334 215 M CA 0.013 55.304 55.300 -0.015 0.000 1.071 215 M CB 0.191 32.788 32.600 -0.006 0.000 1.763 215 M HN 0.742 nan 8.290 nan 0.000 0.452 216 L N 2.807 123.968 121.223 -0.103 0.000 4.089 216 L HA -0.284 4.081 4.340 0.042 0.000 0.408 216 L C 1.109 177.800 176.870 -0.299 0.000 1.184 216 L CA 1.392 56.128 54.840 -0.174 0.000 0.947 216 L CB -2.491 39.528 42.059 -0.067 0.000 2.066 216 L HN 0.764 nan 8.230 nan 0.000 0.851 217 D N -1.035 119.126 120.400 -0.397 0.000 2.144 217 D HA -0.047 4.619 4.640 0.042 0.000 0.200 217 D C 1.957 177.831 176.300 -0.710 0.000 0.978 217 D CA 1.380 54.852 54.000 -0.879 0.000 0.833 217 D CB -0.168 40.206 40.800 -0.709 0.000 0.961 217 D HN 0.446 nan 8.370 nan 0.000 0.470 218 A N 0.205 122.761 122.820 -0.440 0.000 1.972 218 A HA -0.200 4.145 4.320 0.042 0.000 0.219 218 A C 2.172 179.537 177.584 -0.364 0.000 1.169 218 A CA 1.614 53.456 52.037 -0.325 0.000 0.635 218 A CB -0.608 18.272 19.000 -0.200 0.000 0.810 218 A HN 0.196 nan 8.150 nan 0.000 0.446 219 Q N -0.913 118.559 119.800 -0.547 0.000 2.245 219 Q HA 0.231 4.596 4.340 0.042 0.000 0.201 219 Q C 1.988 177.886 176.000 -0.170 0.000 0.955 219 Q CA 1.576 57.085 55.803 -0.490 0.000 0.870 219 Q CB -0.212 28.195 28.738 -0.552 0.000 0.945 219 Q HN 0.658 nan 8.270 nan 0.000 0.461 220 A N -0.965 121.749 122.820 -0.177 0.000 2.070 220 A HA 0.147 4.493 4.320 0.042 0.000 0.202 220 A C 0.614 178.286 177.584 0.146 0.000 1.277 220 A CA 0.474 52.533 52.037 0.037 0.000 0.872 220 A CB 0.231 19.346 19.000 0.191 0.000 0.933 220 A HN 0.474 nan 8.150 nan 0.000 0.475 221 Y N -4.158 116.148 120.300 0.010 0.000 3.022 221 Y HA 0.458 5.033 4.550 0.041 0.000 0.275 221 Y C 0.874 176.770 175.900 -0.006 0.000 1.071 221 Y CA -0.322 57.792 58.100 0.024 0.000 1.276 221 Y CB -0.382 38.105 38.460 0.045 0.000 1.325 221 Y HN 0.011 nan 8.280 nan 0.000 0.594 222 G N 0.818 109.467 108.800 -0.251 0.000 3.189 222 G HA2 0.345 4.330 3.960 0.042 0.000 0.225 222 G HA3 0.345 4.330 3.960 0.042 0.000 0.225 222 G C -0.204 174.615 174.900 -0.135 0.000 1.159 222 G CA 0.092 45.085 45.100 -0.178 0.000 0.763 222 G HN 0.110 nan 8.290 nan 0.000 0.549 223 V N 0.681 120.505 119.914 -0.149 0.000 2.583 223 V HA 0.383 4.528 4.120 0.042 0.000 0.287 223 V C -0.217 175.756 176.094 -0.202 0.000 1.051 223 V CA -0.269 61.893 62.300 -0.231 0.000 1.010 223 V CB 1.254 32.829 31.823 -0.415 0.000 0.988 223 V HN 0.178 nan 8.190 nan 0.000 0.478 224 K N 2.735 123.004 120.400 -0.218 0.000 2.316 224 K HA 0.826 5.171 4.320 0.042 0.000 0.251 224 K C -0.402 176.104 176.600 -0.157 0.000 0.934 224 K CA -0.487 55.671 56.287 -0.215 0.000 0.802 224 K CB 2.279 34.554 32.500 -0.375 0.000 1.171 224 K HN 0.863 nan 8.250 nan 0.000 0.426 225 T N -0.764 113.743 114.554 -0.079 0.000 2.731 225 T HA 0.453 4.828 4.350 0.042 0.000 0.300 225 T C -1.014 173.746 174.700 0.099 0.000 1.283 225 T CA -1.246 60.835 62.100 -0.032 0.000 1.005 225 T CB 0.932 69.788 68.868 -0.019 0.000 1.420 225 T HN 0.656 nan 8.240 nan 0.000 0.503 226 N N -1.133 117.625 118.700 0.096 0.000 2.518 226 N HA 0.482 5.247 4.740 0.042 0.000 0.284 226 N C 0.716 176.319 175.510 0.155 0.000 1.230 226 N CA -1.054 52.090 53.050 0.157 0.000 0.941 226 N CB 0.600 39.113 38.487 0.042 0.000 1.219 226 N HN 0.329 nan 8.380 nan 0.000 0.560 227 V N -0.141 119.870 119.914 0.162 0.000 2.913 227 V HA -0.160 3.985 4.120 0.042 0.000 0.260 227 V C 1.768 177.976 176.094 0.190 0.000 1.098 227 V CA 1.721 64.128 62.300 0.178 0.000 1.121 227 V CB -0.867 31.083 31.823 0.211 0.000 0.714 227 V HN 0.629 nan 8.190 nan 0.000 0.487 228 Q N -0.674 119.133 119.800 0.011 0.000 1.994 228 Q HA -0.168 4.197 4.340 0.042 0.000 0.198 228 Q C 2.010 178.090 176.000 0.134 0.000 0.976 228 Q CA 1.858 57.670 55.803 0.015 0.000 0.828 228 Q CB -0.230 28.399 28.738 -0.181 0.000 0.894 228 Q HN 0.542 nan 8.270 nan 0.000 0.432 229 D N 0.539 120.991 120.400 0.087 0.000 2.116 229 D HA -0.179 4.486 4.640 0.042 0.000 0.193 229 D C 1.701 178.126 176.300 0.209 0.000 0.998 229 D CA 1.204 55.270 54.000 0.111 0.000 0.836 229 D CB -0.098 40.721 40.800 0.032 0.000 0.951 229 D HN 0.061 nan 8.370 nan 0.000 0.449 230 M N 0.329 120.064 119.600 0.224 0.000 2.213 230 M HA -0.032 4.473 4.480 0.042 0.000 0.263 230 M C 1.799 178.279 176.300 0.300 0.000 1.062 230 M CA 1.030 56.515 55.300 0.309 0.000 1.105 230 M CB -0.328 32.431 32.600 0.265 0.000 1.385 230 M HN 0.026 nan 8.290 nan 0.000 0.417 231 A N -0.276 122.696 122.820 0.254 0.000 1.897 231 A HA -0.108 4.237 4.320 0.042 0.000 0.215 231 A C 2.007 179.660 177.584 0.116 0.000 1.181 231 A CA 1.654 53.798 52.037 0.178 0.000 0.620 231 A CB -0.791 18.337 19.000 0.213 0.000 0.821 231 A HN 0.597 nan 8.150 nan 0.000 0.443 232 N N -1.011 117.782 118.700 0.155 0.000 2.309 232 N HA -0.150 4.615 4.740 0.042 0.000 0.182 232 N C 1.609 177.206 175.510 0.144 0.000 1.018 232 N CA 1.128 54.243 53.050 0.108 0.000 0.876 232 N CB -0.307 38.246 38.487 0.110 0.000 0.972 232 N HN 0.851 nan 8.380 nan 0.000 0.434 233 W N 1.903 123.207 121.300 0.007 0.000 2.379 233 W HA -0.121 4.566 4.660 0.045 0.000 0.307 233 W C 1.518 177.982 176.519 -0.092 0.000 1.200 233 W CA 0.694 58.028 57.345 -0.020 0.000 1.297 233 W CB -0.125 29.355 29.460 0.033 0.000 1.140 233 W HN -0.218 nan 8.180 nan 0.000 0.507 234 V N 2.063 121.922 119.914 -0.092 0.000 2.407 234 V HA -0.365 3.780 4.120 0.042 0.000 0.248 234 V C 2.463 178.205 176.094 -0.587 0.000 1.055 234 V CA 2.219 64.272 62.300 -0.411 0.000 1.049 234 V CB -0.782 30.934 31.823 -0.177 0.000 0.662 234 V HN 0.225 nan 8.190 nan 0.000 0.455 235 M N -0.612 118.792 119.600 -0.327 0.000 2.296 235 M HA -0.116 4.389 4.480 0.042 0.000 0.265 235 M C 2.270 178.369 176.300 -0.336 0.000 1.064 235 M CA 1.786 56.900 55.300 -0.310 0.000 1.109 235 M CB -0.459 32.040 32.600 -0.168 0.000 1.396 235 M HN 0.429 nan 8.290 nan 0.000 0.430 236 A N 0.502 123.129 122.820 -0.322 0.000 1.929 236 A HA -0.098 4.247 4.320 0.042 0.000 0.216 236 A C 1.868 179.192 177.584 -0.432 0.000 1.176 236 A CA 1.282 53.142 52.037 -0.295 0.000 0.628 236 A CB -0.614 18.271 19.000 -0.191 0.000 0.816 236 A HN 0.480 nan 8.150 nan 0.000 0.444 237 N N -0.836 117.456 118.700 -0.680 0.000 2.270 237 N HA -0.082 4.683 4.740 0.042 0.000 0.181 237 N C 1.795 176.855 175.510 -0.750 0.000 1.016 237 N CA 1.424 54.029 53.050 -0.742 0.000 0.870 237 N CB -0.183 37.738 38.487 -0.942 0.000 0.979 237 N HN 0.627 nan 8.380 nan 0.000 0.431 238 M N 0.446 119.472 119.600 -0.956 0.000 2.193 238 M HA 0.022 4.527 4.480 0.042 0.000 0.265 238 M C 0.222 176.314 176.300 -0.347 0.000 1.071 238 M CA 1.126 55.990 55.300 -0.726 0.000 1.140 238 M CB 0.289 32.419 32.600 -0.782 0.000 1.369 238 M HN -0.059 nan 8.290 nan 0.000 0.423 239 A N 1.074 123.705 122.820 -0.316 0.000 3.105 239 A HA 0.427 4.772 4.320 0.042 0.000 0.336 239 A C -2.138 175.339 177.584 -0.178 0.000 1.042 239 A CA -1.131 50.784 52.037 -0.203 0.000 0.851 239 A CB -0.099 18.797 19.000 -0.174 0.000 1.068 239 A HN 0.331 nan 8.150 nan 0.000 0.477 240 P HA -0.121 nan 4.420 nan 0.000 0.234 240 P C 0.496 177.741 177.300 -0.091 0.000 1.167 240 P CA 0.871 63.892 63.100 -0.131 0.000 0.763 240 P CB 0.301 31.927 31.700 -0.123 0.000 0.835 241 E N 0.636 120.783 120.200 -0.087 0.000 2.204 241 E HA -0.153 4.222 4.350 0.042 0.000 0.195 241 E C 1.389 177.952 176.600 -0.062 0.000 0.990 241 E CA 1.108 57.468 56.400 -0.067 0.000 0.821 241 E CB -1.012 28.649 29.700 -0.066 0.000 0.750 241 E HN 0.476 nan 8.360 nan 0.000 0.477 242 N N 0.270 118.925 118.700 -0.074 0.000 2.398 242 N HA 0.040 4.805 4.740 0.042 0.000 0.188 242 N C -0.751 174.726 175.510 -0.056 0.000 1.122 242 N CA -0.226 52.785 53.050 -0.066 0.000 0.866 242 N CB 0.650 39.091 38.487 -0.077 0.000 0.970 242 N HN -0.070 nan 8.380 nan 0.000 0.462 243 V N 1.302 121.183 119.914 -0.055 0.000 2.406 243 V HA 0.238 4.383 4.120 0.042 0.000 0.272 243 V C 0.968 177.045 176.094 -0.029 0.000 1.043 243 V CA -0.271 62.005 62.300 -0.039 0.000 0.915 243 V CB 1.105 32.904 31.823 -0.041 0.000 0.988 243 V HN 0.172 nan 8.190 nan 0.000 0.466 244 A N 3.347 126.154 122.820 -0.021 0.000 1.929 244 A HA -0.041 4.304 4.320 0.042 0.000 0.216 244 A C 1.186 178.762 177.584 -0.013 0.000 1.176 244 A CA 0.577 52.603 52.037 -0.018 0.000 0.628 244 A CB -0.178 18.812 19.000 -0.017 0.000 0.816 244 A HN 0.778 nan 8.150 nan 0.000 0.444 245 D N 0.409 120.804 120.400 -0.008 0.000 2.412 245 D HA 0.308 4.973 4.640 0.042 0.000 0.257 245 D C 1.408 177.706 176.300 -0.003 0.000 1.217 245 D CA 0.552 54.550 54.000 -0.004 0.000 0.897 245 D CB 1.176 41.977 40.800 0.002 0.000 1.132 245 D HN 0.255 nan 8.370 nan 0.000 0.493 246 A N 3.406 126.224 122.820 -0.004 0.000 1.873 246 A HA -0.250 4.095 4.320 0.042 0.000 0.218 246 A C 2.232 179.818 177.584 0.003 0.000 1.193 246 A CA 2.324 54.359 52.037 -0.003 0.000 0.629 246 A CB -0.511 18.487 19.000 -0.003 0.000 0.826 246 A HN 0.649 nan 8.150 nan 0.000 0.447 247 S N -0.805 114.899 115.700 0.007 0.000 2.387 247 S HA -0.061 4.434 4.470 0.042 0.000 0.226 247 S C 1.828 176.441 174.600 0.022 0.000 1.026 247 S CA 1.230 59.439 58.200 0.014 0.000 0.972 247 S CB -0.532 62.676 63.200 0.013 0.000 0.814 247 S HN 0.419 nan 8.310 nan 0.000 0.477 248 L N 1.931 123.166 121.223 0.021 0.000 2.131 248 L HA 0.138 4.503 4.340 0.042 0.000 0.210 248 L C 2.427 179.312 176.870 0.025 0.000 1.092 248 L CA 1.813 56.673 54.840 0.034 0.000 0.759 248 L CB -0.845 41.236 42.059 0.036 0.000 0.903 248 L HN 0.365 nan 8.230 nan 0.000 0.435 249 K N -1.056 119.348 120.400 0.007 0.000 2.026 249 K HA -0.213 4.132 4.320 0.042 0.000 0.208 249 K C 2.188 178.786 176.600 -0.003 0.000 1.048 249 K CA 1.724 58.004 56.287 -0.011 0.000 0.929 249 K CB -0.117 32.373 32.500 -0.016 0.000 0.713 249 K HN 0.451 nan 8.250 nan 0.000 0.439 250 Q N -0.767 119.039 119.800 0.010 0.000 2.119 250 Q HA -0.078 4.287 4.340 0.042 0.000 0.201 250 Q C 2.040 178.065 176.000 0.042 0.000 0.972 250 Q CA 1.438 57.253 55.803 0.020 0.000 0.847 250 Q CB -0.093 28.658 28.738 0.022 0.000 0.903 250 Q HN 0.541 nan 8.270 nan 0.000 0.433 251 G N 0.721 109.553 108.800 0.054 0.000 2.422 251 G HA2 -0.232 3.753 3.960 0.042 0.000 0.218 251 G HA3 -0.232 3.753 3.960 0.042 0.000 0.218 251 G C 1.368 176.328 174.900 0.099 0.000 1.146 251 G CA 0.562 45.714 45.100 0.086 0.000 0.769 251 G HN 0.250 nan 8.290 nan 0.000 0.547 252 I N 1.308 121.915 120.570 0.062 0.000 2.179 252 I HA -0.213 3.982 4.170 0.042 0.000 0.242 252 I C 3.309 179.450 176.117 0.040 0.000 1.088 252 I CA 1.030 62.351 61.300 0.036 0.000 1.357 252 I CB -0.245 37.724 38.000 -0.052 0.000 1.051 252 I HN 0.260 nan 8.210 nan 0.000 0.409 253 A N 0.945 123.777 122.820 0.020 0.000 1.902 253 A HA -0.175 4.170 4.320 0.042 0.000 0.217 253 A C 2.281 179.899 177.584 0.057 0.000 1.181 253 A CA 1.433 53.477 52.037 0.012 0.000 0.623 253 A CB -0.897 18.101 19.000 -0.004 0.000 0.818 253 A HN 0.395 nan 8.150 nan 0.000 0.443 254 L N -0.917 120.364 121.223 0.097 0.000 2.131 254 L HA -0.187 4.178 4.340 0.042 0.000 0.210 254 L C 2.944 179.971 176.870 0.262 0.000 1.092 254 L CA 0.968 55.908 54.840 0.166 0.000 0.759 254 L CB -0.419 41.741 42.059 0.168 0.000 0.903 254 L HN 0.453 nan 8.230 nan 0.000 0.435 255 A N -1.106 121.857 122.820 0.239 0.000 2.067 255 A HA -0.135 4.210 4.320 0.042 0.000 0.217 255 A C 2.069 179.874 177.584 0.367 0.000 1.156 255 A CA 0.874 53.101 52.037 0.316 0.000 0.683 255 A CB -0.158 19.058 19.000 0.360 0.000 0.808 255 A HN 0.442 nan 8.150 nan 0.000 0.455 256 Q N 0.031 119.965 119.800 0.224 0.000 2.280 256 Q HA 0.190 4.555 4.340 0.042 0.000 0.201 256 Q C -0.243 175.793 176.000 0.061 0.000 0.890 256 Q CA -0.296 55.575 55.803 0.113 0.000 0.947 256 Q CB 0.370 29.087 28.738 -0.036 0.000 1.081 256 Q HN 0.506 nan 8.270 nan 0.000 0.502 257 S N 0.701 116.444 115.700 0.073 0.000 2.592 257 S HA 0.278 4.773 4.470 0.042 0.000 0.271 257 S C -0.062 174.399 174.600 -0.231 0.000 1.326 257 S CA -0.338 57.776 58.200 -0.143 0.000 1.024 257 S CB 0.681 63.712 63.200 -0.282 0.000 0.921 257 S HN 0.183 nan 8.310 nan 0.000 0.527 258 R N 1.461 121.761 120.500 -0.334 0.000 2.196 258 R HA 0.271 4.636 4.340 0.042 0.000 0.340 258 R C -0.365 175.700 176.300 -0.391 0.000 1.043 258 R CA 0.033 56.012 56.100 -0.202 0.000 0.883 258 R CB 0.150 30.326 30.300 -0.207 0.000 1.078 258 R HN 0.668 nan 8.270 nan 0.000 0.462 259 Y N 0.397 120.677 120.300 -0.034 0.000 2.479 259 Y HA 0.222 4.797 4.550 0.042 0.000 0.283 259 Y C -0.052 175.503 175.900 -0.574 0.000 1.109 259 Y CA 0.100 58.005 58.100 -0.326 0.000 1.239 259 Y CB 0.570 38.833 38.460 -0.329 0.000 1.108 259 Y HN 0.446 nan 8.280 nan 0.000 0.548 260 W N -0.299 121.151 121.300 0.250 0.000 3.217 260 W HA 0.531 5.215 4.660 0.041 0.000 0.323 260 W C -0.685 175.931 176.519 0.163 0.000 1.216 260 W CA -1.194 56.254 57.345 0.172 0.000 1.194 260 W CB 1.067 30.603 29.460 0.126 0.000 1.397 260 W HN -0.524 nan 8.180 nan 0.000 0.537 261 R N 2.419 123.100 120.500 0.301 0.000 2.338 261 R HA 0.701 5.066 4.340 0.042 0.000 0.317 261 R C -1.483 174.813 176.300 -0.008 0.000 0.968 261 R CA -0.700 55.379 56.100 -0.036 0.000 0.849 261 R CB 0.822 31.069 30.300 -0.088 0.000 1.128 261 R HN 0.615 nan 8.270 nan 0.000 0.448 262 I N 4.939 125.459 120.570 -0.084 0.000 2.466 262 I HA 0.300 4.495 4.170 0.042 0.000 0.279 262 I C 0.840 176.908 176.117 -0.083 0.000 1.033 262 I CA 0.079 61.354 61.300 -0.040 0.000 1.123 262 I CB 1.720 39.727 38.000 0.010 0.000 1.237 262 I HN 1.000 nan 8.210 nan 0.000 0.460 263 G N 4.157 112.910 108.800 -0.078 0.000 2.596 263 G HA2 -0.340 3.645 3.960 0.042 0.000 0.304 263 G HA3 -0.340 3.645 3.960 0.042 0.000 0.304 263 G C 0.899 175.725 174.900 -0.123 0.000 1.189 263 G CA 0.527 45.583 45.100 -0.075 0.000 0.986 263 G HN 0.506 nan 8.290 nan 0.000 0.548 264 S N 0.792 116.434 115.700 -0.096 0.000 2.605 264 S HA 0.409 4.904 4.470 0.042 0.000 0.217 264 S C 0.868 175.396 174.600 -0.120 0.000 0.958 264 S CA 1.275 59.417 58.200 -0.097 0.000 0.919 264 S CB -0.565 62.610 63.200 -0.041 0.000 0.780 264 S HN 0.752 nan 8.310 nan 0.000 0.507 265 M N -0.806 118.693 119.600 -0.169 0.000 2.724 265 M HA 0.687 5.192 4.480 0.042 0.000 0.310 265 M C -1.686 174.448 176.300 -0.276 0.000 1.217 265 M CA -0.730 54.534 55.300 -0.059 0.000 0.894 265 M CB 1.220 33.895 32.600 0.125 0.000 1.719 265 M HN -0.073 nan 8.290 nan 0.000 0.479 266 Y N -0.206 120.208 120.300 0.190 0.000 2.391 266 Y HA 0.529 5.104 4.550 0.041 0.000 0.341 266 Y C -0.707 175.345 175.900 0.255 0.000 0.965 266 Y CA -0.755 57.464 58.100 0.199 0.000 1.067 266 Y CB 2.020 40.563 38.460 0.138 0.000 1.199 266 Y HN 0.683 nan 8.280 nan 0.000 0.450 267 Q N 1.902 121.963 119.800 0.436 0.000 2.279 267 Q HA 0.558 4.923 4.340 0.042 0.000 0.256 267 Q C 0.018 176.287 176.000 0.448 0.000 0.937 267 Q CA -0.015 56.037 55.803 0.415 0.000 0.933 267 Q CB 1.138 30.127 28.738 0.419 0.000 1.189 267 Q HN 0.901 nan 8.270 nan 0.000 0.417 268 G N 2.247 111.279 108.800 0.388 0.000 2.890 268 G HA2 0.479 4.465 3.960 0.042 0.000 0.189 268 G HA3 0.479 4.465 3.960 0.042 0.000 0.189 268 G C -1.293 173.730 174.900 0.205 0.000 1.342 268 G CA -0.589 44.766 45.100 0.425 0.000 1.026 268 G HN 0.480 nan 8.290 nan 0.000 0.579 269 L N 1.156 122.481 121.223 0.170 0.000 2.297 269 L HA 0.546 4.911 4.340 0.042 0.000 0.277 269 L C 1.236 178.140 176.870 0.057 0.000 1.040 269 L CA 0.765 55.589 54.840 -0.027 0.000 0.867 269 L CB 0.031 42.074 42.059 -0.028 0.000 1.244 269 L HN 1.161 nan 8.230 nan 0.000 0.433 270 G N 2.263 111.063 108.800 -0.000 0.000 4.526 270 G HA2 -0.304 3.681 3.960 0.042 0.000 0.217 270 G HA3 -0.304 3.681 3.960 0.042 0.000 0.217 270 G C 0.253 175.178 174.900 0.042 0.000 1.428 270 G CA 0.023 45.108 45.100 -0.025 0.000 0.928 270 G HN 0.425 nan 8.290 nan 0.000 0.639 271 W N 2.121 123.516 121.300 0.159 0.000 2.112 271 W HA 0.595 5.283 4.660 0.047 0.000 0.349 271 W C 0.850 177.487 176.519 0.197 0.000 1.289 271 W CA -0.063 57.376 57.345 0.157 0.000 1.256 271 W CB 0.388 29.917 29.460 0.114 0.000 1.148 271 W HN 0.368 nan 8.180 nan 0.000 0.590 272 E N 0.901 121.427 120.200 0.543 0.000 2.317 272 E HA 0.570 4.945 4.350 0.042 0.000 0.270 272 E C -0.973 175.921 176.600 0.491 0.000 0.885 272 E CA -1.128 55.562 56.400 0.483 0.000 0.760 272 E CB 1.996 31.979 29.700 0.472 0.000 1.227 272 E HN 0.178 nan 8.360 nan 0.000 0.434 273 M N 1.552 121.399 119.600 0.411 0.000 2.575 273 M HA 0.514 5.019 4.480 0.042 0.000 0.284 273 M C -1.627 174.898 176.300 0.374 0.000 1.253 273 M CA -0.380 55.107 55.300 0.311 0.000 0.861 273 M CB 1.767 34.476 32.600 0.182 0.000 1.733 273 M HN 0.308 nan 8.290 nan 0.000 0.462 274 L N 0.947 122.356 121.223 0.310 0.000 2.393 274 L HA 0.604 4.969 4.340 0.042 0.000 0.260 274 L C -0.587 176.451 176.870 0.281 0.000 1.002 274 L CA -0.717 54.307 54.840 0.306 0.000 0.818 274 L CB 1.934 44.088 42.059 0.158 0.000 1.369 274 L HN 0.579 nan 8.230 nan 0.000 0.412 275 N N 0.616 119.470 118.700 0.258 0.000 2.518 275 N HA 0.097 4.862 4.740 0.042 0.000 0.266 275 N C -1.206 174.429 175.510 0.208 0.000 1.196 275 N CA -0.162 52.998 53.050 0.183 0.000 0.947 275 N CB 1.134 39.696 38.487 0.125 0.000 1.098 275 N HN 0.534 nan 8.380 nan 0.000 0.450 276 W N 2.975 124.308 121.300 0.055 0.000 2.520 276 W HA 0.376 5.046 4.660 0.016 0.000 0.323 276 W C -2.390 174.151 176.519 0.036 0.000 1.062 276 W CA -1.667 55.714 57.345 0.061 0.000 1.215 276 W CB 1.128 30.630 29.460 0.070 0.000 1.340 276 W HN 0.378 nan 8.180 nan 0.000 0.516 277 P HA 0.193 nan 4.420 nan 0.000 0.271 277 P C -1.139 175.709 177.300 -0.754 0.000 1.216 277 P CA -0.198 61.991 63.100 -1.518 0.000 0.776 277 P CB 1.658 32.778 31.700 -0.967 0.000 0.881 278 V N 1.994 121.455 119.914 -0.754 0.000 2.841 278 V HA 0.262 4.407 4.120 0.042 0.000 0.310 278 V C -0.500 175.489 176.094 -0.175 0.000 1.090 278 V CA -0.783 61.355 62.300 -0.269 0.000 0.930 278 V CB 2.179 33.956 31.823 -0.078 0.000 1.014 278 V HN 0.463 nan 8.190 nan 0.000 0.425 279 E N 3.179 123.284 120.200 -0.158 0.000 2.349 279 E HA 0.396 4.771 4.350 0.042 0.000 0.262 279 E C 1.002 177.372 176.600 -0.383 0.000 1.088 279 E CA 0.256 56.552 56.400 -0.174 0.000 0.899 279 E CB 1.880 31.480 29.700 -0.168 0.000 1.044 279 E HN 0.830 nan 8.360 nan 0.000 0.420 280 A N 3.410 125.722 122.820 -0.848 0.000 1.892 280 A HA -0.276 4.069 4.320 0.042 0.000 0.218 280 A C 1.724 179.028 177.584 -0.467 0.000 1.188 280 A CA 2.201 53.608 52.037 -1.051 0.000 0.631 280 A CB -0.759 17.571 19.000 -1.117 0.000 0.822 280 A HN 0.757 nan 8.150 nan 0.000 0.447 281 N N 0.552 119.061 118.700 -0.319 0.000 2.205 281 N HA -0.193 4.572 4.740 0.042 0.000 0.186 281 N C 1.606 177.021 175.510 -0.157 0.000 1.015 281 N CA 2.683 55.616 53.050 -0.195 0.000 0.862 281 N CB -1.616 36.785 38.487 -0.145 0.000 0.986 281 N HN 0.564 nan 8.380 nan 0.000 0.429 282 T N -0.991 113.462 114.554 -0.168 0.000 2.812 282 T HA -0.013 4.363 4.350 0.042 0.000 0.264 282 T C 2.034 176.666 174.700 -0.112 0.000 1.042 282 T CA 1.562 63.589 62.100 -0.122 0.000 1.140 282 T CB -0.725 68.077 68.868 -0.110 0.000 0.870 282 T HN 0.005 nan 8.240 nan 0.000 0.445 283 V N 1.686 121.494 119.914 -0.177 0.000 2.295 283 V HA -0.093 4.052 4.120 0.042 0.000 0.246 283 V C 3.003 179.075 176.094 -0.038 0.000 1.049 283 V CA 1.556 63.772 62.300 -0.139 0.000 1.024 283 V CB -1.066 30.555 31.823 -0.338 0.000 0.648 283 V HN 0.406 nan 8.190 nan 0.000 0.447 284 V N 0.147 120.005 119.914 -0.093 0.000 2.392 284 V HA -0.277 3.868 4.120 0.042 0.000 0.249 284 V C 2.457 178.526 176.094 -0.041 0.000 1.059 284 V CA 2.127 64.390 62.300 -0.062 0.000 1.051 284 V CB -0.768 30.997 31.823 -0.096 0.000 0.658 284 V HN 0.589 nan 8.190 nan 0.000 0.455 285 E N 0.271 120.441 120.200 -0.049 0.000 2.204 285 E HA -0.081 4.294 4.350 0.042 0.000 0.194 285 E C 2.171 178.763 176.600 -0.014 0.000 0.989 285 E CA 0.959 57.338 56.400 -0.035 0.000 0.824 285 E CB -0.313 29.361 29.700 -0.044 0.000 0.756 285 E HN 0.634 nan 8.360 nan 0.000 0.477 286 G N -0.372 108.434 108.800 0.010 0.000 2.985 286 G HA2 -0.081 3.904 3.960 0.042 0.000 0.209 286 G HA3 -0.081 3.904 3.960 0.042 0.000 0.209 286 G C 1.344 176.271 174.900 0.044 0.000 1.165 286 G CA -0.040 45.082 45.100 0.037 0.000 0.776 286 G HN 0.081 nan 8.290 nan 0.000 0.541 287 S N 0.036 115.753 115.700 0.029 0.000 2.436 287 S HA 0.013 4.509 4.470 0.042 0.000 0.228 287 S C 0.996 175.576 174.600 -0.034 0.000 1.014 287 S CA -0.168 58.036 58.200 0.008 0.000 0.950 287 S CB -0.030 63.161 63.200 -0.014 0.000 0.784 287 S HN 0.485 nan 8.310 nan 0.000 0.504 288 D N 1.016 121.397 120.400 -0.032 0.000 2.506 288 D HA 0.096 4.761 4.640 0.042 0.000 0.234 288 D C 0.918 177.185 176.300 -0.054 0.000 1.143 288 D CA 0.347 54.323 54.000 -0.040 0.000 0.871 288 D CB 0.837 41.619 40.800 -0.030 0.000 1.190 288 D HN -0.043 nan 8.370 nan 0.000 0.459 289 S N 2.535 118.199 115.700 -0.059 0.000 2.383 289 S HA -0.103 4.392 4.470 0.042 0.000 0.227 289 S C 1.699 176.264 174.600 -0.058 0.000 1.026 289 S CA 0.473 58.629 58.200 -0.074 0.000 0.981 289 S CB -0.015 63.145 63.200 -0.065 0.000 0.818 289 S HN 0.464 nan 8.310 nan 0.000 0.472 290 K N 1.036 121.413 120.400 -0.038 0.000 2.160 290 K HA -0.057 4.288 4.320 0.042 0.000 0.206 290 K C 1.967 178.552 176.600 -0.026 0.000 1.047 290 K CA 0.995 57.267 56.287 -0.025 0.000 0.930 290 K CB -0.560 31.929 32.500 -0.018 0.000 0.720 290 K HN 0.302 nan 8.250 nan 0.000 0.450 291 V N 0.341 120.236 119.914 -0.031 0.000 2.436 291 V HA -0.033 4.112 4.120 0.042 0.000 0.240 291 V C 2.348 178.421 176.094 -0.036 0.000 1.040 291 V CA 1.386 63.670 62.300 -0.026 0.000 1.052 291 V CB -0.662 31.150 31.823 -0.018 0.000 0.707 291 V HN 0.195 nan 8.190 nan 0.000 0.469 292 A N -0.211 122.571 122.820 -0.063 0.000 1.986 292 A HA -0.157 4.188 4.320 0.042 0.000 0.220 292 A C 2.080 179.578 177.584 -0.143 0.000 1.171 292 A CA 1.841 53.810 52.037 -0.114 0.000 0.640 292 A CB -0.513 18.372 19.000 -0.191 0.000 0.811 292 A HN 0.515 nan 8.150 nan 0.000 0.451 293 L N -1.065 120.092 121.223 -0.110 0.000 2.607 293 L HA 0.269 4.634 4.340 0.042 0.000 0.228 293 L C 1.116 177.982 176.870 -0.007 0.000 1.123 293 L CA -0.113 54.687 54.840 -0.068 0.000 0.890 293 L CB 0.009 42.027 42.059 -0.068 0.000 1.103 293 L HN 0.372 nan 8.230 nan 0.000 0.468 294 A N 1.208 124.022 122.820 -0.010 0.000 2.340 294 A HA 0.503 4.848 4.320 0.042 0.000 0.268 294 A C -2.297 175.279 177.584 -0.014 0.000 1.100 294 A CA -1.131 50.908 52.037 0.003 0.000 0.803 294 A CB -0.175 18.822 19.000 -0.006 0.000 1.043 294 A HN -0.095 nan 8.150 nan 0.000 0.488 295 P HA 0.459 nan 4.420 nan 0.000 0.281 295 P C -1.146 176.034 177.300 -0.200 0.000 1.252 295 P CA 0.157 63.169 63.100 -0.147 0.000 0.778 295 P CB 0.799 32.408 31.700 -0.150 0.000 0.895 296 L N 5.021 126.104 121.223 -0.234 0.000 2.388 296 L HA 0.533 4.898 4.340 0.042 0.000 0.264 296 L C -2.308 174.418 176.870 -0.241 0.000 0.998 296 L CA -2.742 51.986 54.840 -0.187 0.000 0.817 296 L CB 2.876 44.876 42.059 -0.099 0.000 1.338 296 L HN 0.186 nan 8.230 nan 0.000 0.414 297 P HA 0.171 nan 4.420 nan 0.000 0.274 297 P C -1.007 176.223 177.300 -0.117 0.000 1.231 297 P CA -0.224 62.768 63.100 -0.179 0.000 0.790 297 P CB 1.577 33.210 31.700 -0.113 0.000 0.951 298 V N -1.756 118.097 119.914 -0.102 0.000 2.864 298 V HA 0.898 5.043 4.120 0.042 0.000 0.314 298 V C -0.521 175.657 176.094 0.140 0.000 1.073 298 V CA -1.433 60.870 62.300 0.005 0.000 0.956 298 V CB 1.509 33.262 31.823 -0.117 0.000 1.023 298 V HN 0.682 nan 8.190 nan 0.000 0.435 299 A N 2.154 125.111 122.820 0.227 0.000 2.273 299 A HA 0.617 4.962 4.320 0.042 0.000 0.315 299 A C -0.073 177.716 177.584 0.341 0.000 1.256 299 A CA -0.546 51.622 52.037 0.218 0.000 0.851 299 A CB 0.661 19.739 19.000 0.129 0.000 1.172 299 A HN 1.039 nan 8.150 nan 0.000 0.508 300 E N 2.107 122.509 120.200 0.336 0.000 2.373 300 E HA 0.348 4.724 4.350 0.042 0.000 0.267 300 E C -1.079 175.496 176.600 -0.043 0.000 1.032 300 E CA -0.149 56.309 56.400 0.097 0.000 0.889 300 E CB 0.776 30.498 29.700 0.037 0.000 0.984 300 E HN 0.364 nan 8.360 nan 0.000 0.425 301 V N 6.061 125.855 119.914 -0.200 0.000 2.293 301 V HA 0.249 4.394 4.120 0.042 0.000 0.275 301 V C -0.036 175.930 176.094 -0.213 0.000 1.021 301 V CA -0.711 61.505 62.300 -0.140 0.000 0.815 301 V CB 0.632 32.382 31.823 -0.122 0.000 1.025 301 V HN 0.582 nan 8.190 nan 0.000 0.448 302 N N 5.045 123.660 118.700 -0.141 0.000 2.410 302 N HA 0.522 5.287 4.740 0.042 0.000 0.287 302 N C -2.623 172.838 175.510 -0.081 0.000 1.044 302 N CA -0.987 51.988 53.050 -0.126 0.000 0.881 302 N CB 2.968 41.394 38.487 -0.102 0.000 1.405 302 N HN 0.374 nan 8.380 nan 0.000 0.490 303 P HA 0.378 nan 4.420 nan 0.000 0.272 303 P C -2.637 174.565 177.300 -0.164 0.000 1.240 303 P CA -0.818 62.222 63.100 -0.101 0.000 0.791 303 P CB -0.093 31.563 31.700 -0.074 0.000 0.978 304 P HA 0.148 nan 4.420 nan 0.000 0.269 304 P C -0.895 176.214 177.300 -0.318 0.000 1.209 304 P CA 0.067 62.928 63.100 -0.399 0.000 0.776 304 P CB 0.321 31.617 31.700 -0.674 0.000 0.876 305 A N 4.703 127.329 122.820 -0.322 0.000 2.328 305 A HA 0.496 4.842 4.320 0.042 0.000 0.284 305 A C -2.241 175.199 177.584 -0.240 0.000 1.160 305 A CA -1.530 50.364 52.037 -0.238 0.000 0.818 305 A CB -0.619 18.249 19.000 -0.220 0.000 1.087 305 A HN 0.385 nan 8.150 nan 0.000 0.504 306 P HA 0.213 nan 4.420 nan 0.000 0.270 306 P C -2.444 174.781 177.300 -0.125 0.000 1.223 306 P CA -0.773 62.248 63.100 -0.132 0.000 0.785 306 P CB -0.259 31.385 31.700 -0.094 0.000 0.923 307 P HA -0.070 nan 4.420 nan 0.000 0.263 307 P C -0.693 176.552 177.300 -0.091 0.000 1.175 307 P CA 0.432 63.478 63.100 -0.090 0.000 0.761 307 P CB 0.106 31.764 31.700 -0.070 0.000 0.794 308 V N 2.845 122.702 119.914 -0.096 0.000 2.417 308 V HA 0.319 4.464 4.120 0.042 0.000 0.291 308 V C 1.110 177.171 176.094 -0.055 0.000 1.024 308 V CA -0.543 61.710 62.300 -0.078 0.000 0.861 308 V CB 1.571 33.337 31.823 -0.094 0.000 0.985 308 V HN 0.236 nan 8.190 nan 0.000 0.436 309 K N 5.050 125.427 120.400 -0.040 0.000 2.103 309 K HA 0.124 4.469 4.320 0.042 0.000 0.207 309 K C 1.382 177.980 176.600 -0.004 0.000 1.048 309 K CA 1.844 58.113 56.287 -0.031 0.000 0.930 309 K CB -0.484 32.000 32.500 -0.027 0.000 0.716 309 K HN 1.012 nan 8.250 nan 0.000 0.444 310 A N 0.890 123.734 122.820 0.040 0.000 3.037 310 A HA 0.309 4.654 4.320 0.042 0.000 0.272 310 A C -0.604 177.084 177.584 0.172 0.000 1.723 310 A CA -0.012 52.109 52.037 0.141 0.000 1.413 310 A CB -0.231 18.860 19.000 0.152 0.000 1.112 310 A HN 0.070 nan 8.150 nan 0.000 0.606 311 S N 0.725 116.495 115.700 0.117 0.000 2.569 311 S HA 0.532 5.027 4.470 0.042 0.000 0.280 311 S C -1.111 173.541 174.600 0.088 0.000 1.111 311 S CA -0.564 57.707 58.200 0.119 0.000 0.887 311 S CB 1.238 64.428 63.200 -0.017 0.000 1.095 311 S HN 0.703 nan 8.310 nan 0.000 0.476 312 W N 4.484 125.766 121.300 -0.030 0.000 2.283 312 W HA 0.581 5.261 4.660 0.033 0.000 0.317 312 W C -1.161 175.181 176.519 -0.295 0.000 1.042 312 W CA -0.659 56.589 57.345 -0.162 0.000 1.348 312 W CB 0.679 30.153 29.460 0.024 0.000 1.216 312 W HN 0.477 nan 8.180 nan 0.000 0.404 313 V N 8.160 127.667 119.914 -0.677 0.000 2.435 313 V HA 0.624 4.769 4.120 0.042 0.000 0.290 313 V C -0.724 174.974 176.094 -0.660 0.000 1.030 313 V CA -0.047 61.837 62.300 -0.693 0.000 0.881 313 V CB 1.357 32.553 31.823 -1.045 0.000 0.983 313 V HN 0.760 nan 8.190 nan 0.000 0.445 314 H N 3.343 122.316 119.070 -0.162 0.000 2.933 314 H HA 0.873 5.455 4.556 0.044 0.000 0.310 314 H C -1.355 174.176 175.328 0.337 0.000 1.351 314 H CA -1.313 54.737 56.048 0.002 0.000 1.137 314 H CB 2.044 31.835 29.762 0.048 0.000 1.853 314 H HN 0.672 nan 8.280 nan 0.000 0.539 315 K N 0.972 121.413 120.400 0.067 0.000 2.584 315 K HA 0.230 4.575 4.320 0.042 0.000 0.260 315 K C -1.544 175.131 176.600 0.124 0.000 0.949 315 K CA 0.058 56.377 56.287 0.054 0.000 0.888 315 K CB 1.828 34.368 32.500 0.067 0.000 1.330 315 K HN 0.965 nan 8.250 nan 0.000 0.432 316 T N 0.108 114.788 114.554 0.209 0.000 2.928 316 T HA 0.879 5.255 4.350 0.042 0.000 0.284 316 T C 0.259 175.060 174.700 0.168 0.000 1.008 316 T CA -0.408 61.864 62.100 0.287 0.000 1.057 316 T CB 1.665 70.650 68.868 0.195 0.000 1.018 316 T HN 0.668 nan 8.240 nan 0.000 0.493 317 G N 0.382 109.278 108.800 0.160 0.000 2.719 317 G HA2 0.591 4.576 3.960 0.042 0.000 0.298 317 G HA3 0.591 4.576 3.960 0.042 0.000 0.298 317 G C -1.370 173.607 174.900 0.130 0.000 1.411 317 G CA -0.864 44.322 45.100 0.143 0.000 0.991 317 G HN 0.881 nan 8.290 nan 0.000 0.509 318 S N -0.411 115.357 115.700 0.113 0.000 2.541 318 S HA 0.865 5.360 4.470 0.042 0.000 0.271 318 S C -0.059 174.613 174.600 0.120 0.000 1.133 318 S CA -0.561 57.711 58.200 0.120 0.000 0.876 318 S CB 2.095 65.330 63.200 0.058 0.000 1.105 318 S HN 1.288 nan 8.310 nan 0.000 0.470 319 T N -1.756 112.904 114.554 0.177 0.000 2.773 319 T HA 0.694 5.069 4.350 0.042 0.000 0.278 319 T C 1.393 176.184 174.700 0.151 0.000 1.011 319 T CA -0.193 61.997 62.100 0.150 0.000 1.014 319 T CB 0.751 69.750 68.868 0.218 0.000 1.293 319 T HN 0.600 nan 8.240 nan 0.000 0.554 320 G N -0.216 108.658 108.800 0.124 0.000 2.469 320 G HA2 0.119 4.105 3.960 0.042 0.000 0.220 320 G HA3 0.119 4.105 3.960 0.042 0.000 0.220 320 G C 1.172 176.144 174.900 0.119 0.000 1.136 320 G CA 0.699 45.858 45.100 0.099 0.000 0.759 320 G HN 1.193 nan 8.290 nan 0.000 0.562 321 G N -1.386 107.521 108.800 0.178 0.000 3.324 321 G HA2 0.472 4.457 3.960 0.042 0.000 0.251 321 G HA3 0.472 4.457 3.960 0.042 0.000 0.251 321 G C -0.426 174.434 174.900 -0.065 0.000 1.072 321 G CA -0.478 44.654 45.100 0.053 0.000 0.787 321 G HN 0.189 nan 8.290 nan 0.000 0.537 322 F N -0.211 119.843 119.950 0.174 0.000 2.576 322 F HA 0.681 5.233 4.527 0.041 0.000 0.313 322 F C 0.325 176.238 175.800 0.188 0.000 1.078 322 F CA -1.119 57.022 58.000 0.235 0.000 0.921 322 F CB 2.634 41.798 39.000 0.272 0.000 1.232 322 F HN -0.017 nan 8.300 nan 0.000 0.459 323 G N 1.204 110.235 108.800 0.385 0.000 2.760 323 G HA2 0.560 4.546 3.960 0.042 0.000 0.285 323 G HA3 0.560 4.546 3.960 0.042 0.000 0.285 323 G C -1.474 173.555 174.900 0.215 0.000 1.496 323 G CA -0.508 44.708 45.100 0.193 0.000 1.026 323 G HN 0.548 nan 8.290 nan 0.000 0.536 324 S N 0.442 116.258 115.700 0.195 0.000 2.600 324 S HA 0.810 5.305 4.470 0.042 0.000 0.300 324 S C -1.614 173.149 174.600 0.271 0.000 1.087 324 S CA -0.620 57.711 58.200 0.218 0.000 0.965 324 S CB 2.006 65.333 63.200 0.211 0.000 1.089 324 S HN 0.665 nan 8.310 nan 0.000 0.496 325 Y N 0.939 121.318 120.300 0.132 0.000 2.519 325 Y HA 0.553 5.127 4.550 0.040 0.000 0.336 325 Y C -1.611 174.407 175.900 0.197 0.000 1.089 325 Y CA -0.894 57.299 58.100 0.155 0.000 1.025 325 Y CB 1.131 39.680 38.460 0.148 0.000 1.318 325 Y HN 0.600 nan 8.280 nan 0.000 0.452 326 V N 1.606 121.276 119.914 -0.407 0.000 2.760 326 V HA 1.065 5.210 4.120 0.042 0.000 0.309 326 V C -1.152 174.666 176.094 -0.460 0.000 1.077 326 V CA -0.430 61.744 62.300 -0.210 0.000 0.910 326 V CB 1.143 33.074 31.823 0.179 0.000 1.008 326 V HN 1.410 nan 8.190 nan 0.000 0.424 327 A N 4.340 126.941 122.820 -0.364 0.000 2.517 327 A HA 1.018 5.363 4.320 0.042 0.000 0.297 327 A C -1.164 176.119 177.584 -0.501 0.000 1.050 327 A CA -0.540 51.120 52.037 -0.628 0.000 0.694 327 A CB 1.709 20.149 19.000 -0.932 0.000 1.277 327 A HN 2.114 nan 8.150 nan 0.000 0.400 328 F N -0.463 119.054 119.950 -0.722 0.000 2.645 328 F HA 0.862 5.411 4.527 0.037 0.000 0.310 328 F C -1.212 174.236 175.800 -0.588 0.000 1.102 328 F CA -1.353 56.294 58.000 -0.589 0.000 0.952 328 F CB 1.413 40.136 39.000 -0.461 0.000 1.326 328 F HN 0.292 nan 8.300 nan 0.000 0.456 329 I N 2.397 122.786 120.570 -0.302 0.000 2.495 329 I HA 0.317 4.512 4.170 0.042 0.000 0.277 329 I C -2.143 173.871 176.117 -0.172 0.000 1.045 329 I CA -1.852 59.230 61.300 -0.363 0.000 1.135 329 I CB 1.795 39.408 38.000 -0.646 0.000 1.241 329 I HN 0.384 nan 8.210 nan 0.000 0.469 330 P HA -0.239 nan 4.420 nan 0.000 0.216 330 P C 1.478 178.730 177.300 -0.080 0.000 1.154 330 P CA 1.299 64.371 63.100 -0.046 0.000 0.865 330 P CB 0.323 32.005 31.700 -0.030 0.000 0.789 331 E N 0.216 120.368 120.200 -0.081 0.000 2.097 331 E HA -0.249 4.127 4.350 0.042 0.000 0.196 331 E C 1.350 177.909 176.600 -0.068 0.000 1.000 331 E CA 1.459 57.828 56.400 -0.052 0.000 0.804 331 E CB -0.156 29.546 29.700 0.002 0.000 0.740 331 E HN 0.223 nan 8.360 nan 0.000 0.454 332 K N -0.434 119.890 120.400 -0.127 0.000 2.393 332 K HA 0.036 4.382 4.320 0.042 0.000 0.193 332 K C 0.020 176.570 176.600 -0.085 0.000 1.026 332 K CA 0.027 56.250 56.287 -0.106 0.000 1.064 332 K CB 0.609 33.005 32.500 -0.173 0.000 0.833 332 K HN 0.028 nan 8.250 nan 0.000 0.521 333 Q N 0.597 120.338 119.800 -0.099 0.000 2.453 333 Q HA -0.191 4.174 4.340 0.042 0.000 0.294 333 Q C -0.371 175.590 176.000 -0.065 0.000 1.295 333 Q CA 1.142 56.889 55.803 -0.093 0.000 0.853 333 Q CB -2.146 26.537 28.738 -0.092 0.000 1.193 333 Q HN 0.619 nan 8.270 nan 0.000 0.461 334 I N -4.212 116.311 120.570 -0.079 0.000 2.785 334 I HA 0.974 5.169 4.170 0.042 0.000 0.302 334 I C 0.375 176.432 176.117 -0.100 0.000 1.069 334 I CA -0.687 60.585 61.300 -0.046 0.000 1.045 334 I CB 2.679 40.651 38.000 -0.048 0.000 1.236 334 I HN 0.031 nan 8.210 nan 0.000 0.429 335 G N 3.952 112.708 108.800 -0.074 0.000 2.576 335 G HA2 0.646 4.631 3.960 0.042 0.000 0.290 335 G HA3 0.646 4.631 3.960 0.042 0.000 0.290 335 G C -2.175 172.699 174.900 -0.043 0.000 1.442 335 G CA -0.694 44.358 45.100 -0.080 0.000 0.792 335 G HN 0.878 nan 8.290 nan 0.000 0.491 336 I N -0.247 120.303 120.570 -0.034 0.000 2.827 336 I HA 0.710 4.905 4.170 0.042 0.000 0.298 336 I C -1.398 174.763 176.117 0.073 0.000 1.235 336 I CA -1.058 60.266 61.300 0.039 0.000 1.021 336 I CB 2.354 40.390 38.000 0.060 0.000 1.259 336 I HN 0.393 nan 8.210 nan 0.000 0.427 337 V N 7.266 127.260 119.914 0.132 0.000 2.531 337 V HA 0.493 4.638 4.120 0.042 0.000 0.301 337 V C -0.547 175.659 176.094 0.188 0.000 1.034 337 V CA -0.375 62.020 62.300 0.159 0.000 0.865 337 V CB 1.802 33.731 31.823 0.177 0.000 0.995 337 V HN 0.649 nan 8.190 nan 0.000 0.424 338 M N 6.244 125.966 119.600 0.203 0.000 2.046 338 M HA 0.543 5.048 4.480 0.042 0.000 0.309 338 M C -1.130 175.252 176.300 0.137 0.000 0.935 338 M CA -0.047 55.376 55.300 0.204 0.000 0.915 338 M CB 1.496 34.269 32.600 0.288 0.000 1.474 338 M HN 0.387 nan 8.290 nan 0.000 0.415 339 L N 2.834 124.033 121.223 -0.041 0.000 2.309 339 L HA 0.957 5.322 4.340 0.042 0.000 0.282 339 L C -0.105 176.554 176.870 -0.352 0.000 1.036 339 L CA -0.698 53.958 54.840 -0.308 0.000 0.806 339 L CB 1.526 43.116 42.059 -0.782 0.000 1.220 339 L HN 0.747 nan 8.230 nan 0.000 0.429 340 A N 1.952 124.807 122.820 0.058 0.000 2.486 340 A HA 0.507 4.852 4.320 0.042 0.000 0.300 340 A C -0.513 177.416 177.584 0.576 0.000 1.048 340 A CA -0.800 51.448 52.037 0.351 0.000 0.696 340 A CB 1.270 20.523 19.000 0.422 0.000 1.278 340 A HN 0.748 nan 8.150 nan 0.000 0.405 341 N N 0.717 119.704 118.700 0.478 0.000 2.597 341 N HA 0.261 5.026 4.740 0.042 0.000 0.269 341 N C -0.716 174.774 175.510 -0.033 0.000 1.204 341 N CA -0.038 52.968 53.050 -0.073 0.000 0.947 341 N CB 0.523 38.946 38.487 -0.107 0.000 1.258 341 N HN 0.289 nan 8.380 nan 0.000 0.508 342 T N -0.731 113.900 114.554 0.130 0.000 3.435 342 T HA 0.141 4.516 4.350 0.042 0.000 0.344 342 T C -1.171 173.695 174.700 0.278 0.000 1.211 342 T CA -0.735 61.471 62.100 0.177 0.000 1.104 342 T CB 1.212 70.193 68.868 0.189 0.000 1.196 342 T HN 0.114 nan 8.240 nan 0.000 0.471 343 S N 4.083 119.898 115.700 0.192 0.000 3.065 343 S HA 0.326 4.821 4.470 0.042 0.000 0.311 343 S C 0.073 174.759 174.600 0.143 0.000 1.204 343 S CA -0.669 57.617 58.200 0.144 0.000 1.040 343 S CB -0.948 62.312 63.200 0.100 0.000 1.436 343 S HN 0.530 nan 8.310 nan 0.000 0.532 344 Y N 2.455 122.794 120.300 0.065 0.000 2.374 344 Y HA 0.694 5.269 4.550 0.041 0.000 0.322 344 Y C -2.537 173.380 175.900 0.028 0.000 1.275 344 Y CA -3.323 54.801 58.100 0.040 0.000 1.307 344 Y CB -0.851 37.629 38.460 0.034 0.000 1.282 344 Y HN 0.281 nan 8.280 nan 0.000 0.509 345 P HA -0.058 nan 4.420 nan 0.000 0.260 345 P C -0.003 177.215 177.300 -0.137 0.000 1.172 345 P CA 0.512 63.594 63.100 -0.030 0.000 0.760 345 P CB 0.567 32.290 31.700 0.039 0.000 0.773 346 N N 5.207 123.813 118.700 -0.157 0.000 2.094 346 N HA -0.157 4.609 4.740 0.042 0.000 0.191 346 N C -0.817 174.601 175.510 -0.154 0.000 1.023 346 N CA 1.855 54.794 53.050 -0.184 0.000 0.857 346 N CB -1.777 36.633 38.487 -0.127 0.000 1.013 346 N HN 0.453 nan 8.380 nan 0.000 0.426 347 P HA -0.043 nan 4.420 nan 0.000 0.218 347 P C 1.008 178.289 177.300 -0.033 0.000 1.148 347 P CA 1.406 64.471 63.100 -0.058 0.000 0.822 347 P CB -0.041 31.637 31.700 -0.036 0.000 0.784 348 A N -0.294 122.532 122.820 0.011 0.000 1.930 348 A HA -0.184 4.161 4.320 0.042 0.000 0.217 348 A C 2.182 179.846 177.584 0.133 0.000 1.175 348 A CA 1.235 53.333 52.037 0.102 0.000 0.627 348 A CB -0.836 18.302 19.000 0.230 0.000 0.815 348 A HN 0.091 nan 8.150 nan 0.000 0.443 349 R N -0.604 119.906 120.500 0.016 0.000 2.070 349 R HA -0.103 4.262 4.340 0.042 0.000 0.232 349 R C 2.211 178.422 176.300 -0.148 0.000 1.138 349 R CA 1.578 57.648 56.100 -0.049 0.000 0.936 349 R CB -0.952 29.154 30.300 -0.324 0.000 0.839 349 R HN 0.497 nan 8.270 nan 0.000 0.429 350 V N 1.062 120.780 119.914 -0.327 0.000 2.490 350 V HA -0.215 3.930 4.120 0.042 0.000 0.250 350 V C 1.996 178.182 176.094 0.153 0.000 1.061 350 V CA 2.241 64.452 62.300 -0.148 0.000 1.064 350 V CB -0.172 31.605 31.823 -0.076 0.000 0.670 350 V HN 0.236 nan 8.190 nan 0.000 0.461 351 E N 1.017 121.267 120.200 0.083 0.000 2.051 351 E HA -0.113 4.262 4.350 0.042 0.000 0.192 351 E C 2.158 178.890 176.600 0.219 0.000 0.991 351 E CA 2.095 58.564 56.400 0.114 0.000 0.799 351 E CB -0.720 29.006 29.700 0.042 0.000 0.748 351 E HN 0.739 nan 8.360 nan 0.000 0.449 352 A N 0.506 123.445 122.820 0.199 0.000 1.898 352 A HA 0.031 4.376 4.320 0.042 0.000 0.216 352 A C 2.407 180.175 177.584 0.306 0.000 1.181 352 A CA 1.849 54.020 52.037 0.223 0.000 0.620 352 A CB -0.936 18.164 19.000 0.167 0.000 0.819 352 A HN 0.360 nan 8.150 nan 0.000 0.442 353 A N -1.454 121.583 122.820 0.363 0.000 1.877 353 A HA -0.131 4.214 4.320 0.042 0.000 0.216 353 A C 2.158 180.037 177.584 0.492 0.000 1.186 353 A CA 1.712 54.010 52.037 0.435 0.000 0.620 353 A CB -0.859 18.540 19.000 0.664 0.000 0.822 353 A HN 0.660 nan 8.150 nan 0.000 0.443 354 Y N -0.276 120.317 120.300 0.488 0.000 2.145 354 Y HA -0.267 4.312 4.550 0.048 0.000 0.286 354 Y C 2.436 178.515 175.900 0.299 0.000 1.145 354 Y CA 2.412 60.793 58.100 0.468 0.000 1.148 354 Y CB -0.650 37.958 38.460 0.247 0.000 0.981 354 Y HN 0.613 nan 8.280 nan 0.000 0.507 355 H N -0.064 119.250 119.070 0.406 0.000 2.352 355 H HA -0.181 4.404 4.556 0.049 0.000 0.299 355 H C 2.042 177.454 175.328 0.140 0.000 1.097 355 H CA 2.518 58.718 56.048 0.254 0.000 1.311 355 H CB -0.524 29.335 29.762 0.162 0.000 1.377 355 H HN 0.479 nan 8.280 nan 0.000 0.504 356 I N -1.220 119.400 120.570 0.084 0.000 2.406 356 I HA -0.079 4.116 4.170 0.042 0.000 0.249 356 I C 1.868 177.923 176.117 -0.104 0.000 1.122 356 I CA 1.226 62.489 61.300 -0.062 0.000 1.431 356 I CB -0.461 37.543 38.000 0.007 0.000 1.087 356 I HN 0.240 nan 8.210 nan 0.000 0.424 357 L N 0.749 121.949 121.223 -0.038 0.000 2.141 357 L HA -0.135 4.230 4.340 0.042 0.000 0.209 357 L C 2.686 179.477 176.870 -0.130 0.000 1.094 357 L CA 1.784 56.562 54.840 -0.102 0.000 0.763 357 L CB -0.724 41.277 42.059 -0.098 0.000 0.908 357 L HN 0.478 nan 8.230 nan 0.000 0.437 358 E N 0.551 120.684 120.200 -0.112 0.000 2.204 358 E HA -0.215 4.160 4.350 0.042 0.000 0.195 358 E C 2.097 178.641 176.600 -0.094 0.000 0.990 358 E CA 0.964 57.323 56.400 -0.068 0.000 0.821 358 E CB 0.116 29.841 29.700 0.041 0.000 0.750 358 E HN 0.465 nan 8.360 nan 0.000 0.477 359 A N 0.776 123.488 122.820 -0.181 0.000 2.014 359 A HA 0.040 4.385 4.320 0.042 0.000 0.218 359 A C 1.271 178.751 177.584 -0.174 0.000 1.163 359 A CA 0.415 52.339 52.037 -0.188 0.000 0.652 359 A CB -0.191 18.662 19.000 -0.244 0.000 0.808 359 A HN 0.178 nan 8.150 nan 0.000 0.449 360 L N 0.000 121.101 121.223 -0.204 0.000 2.949 360 L HA 0.000 4.365 4.340 0.042 0.000 0.249 360 L CA 0.000 54.697 54.840 -0.239 0.000 0.813 360 L CB 0.000 41.855 42.059 -0.340 0.000 0.961 360 L HN 0.000 nan 8.230 nan 0.000 0.502