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 1sub_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYSGT XMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.547 177.584 -0.061 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 Q N 0.627 120.395 119.800 -0.053 0.000 2.222 2 Q HA 0.721 5.062 4.340 0.001 0.000 0.252 2 Q C -0.690 175.271 176.000 -0.064 0.000 0.926 2 Q CA -0.298 55.464 55.803 -0.070 0.000 0.899 2 Q CB 1.230 29.943 28.738 -0.042 0.000 1.250 2 Q HN 0.743 nan 8.270 nan 0.000 0.441 3 S N 1.664 117.312 115.700 -0.087 0.000 2.503 3 S HA 0.507 4.978 4.470 0.001 0.000 0.301 3 S C -1.142 173.438 174.600 -0.034 0.000 1.087 3 S CA -0.714 57.452 58.200 -0.057 0.000 1.042 3 S CB 1.776 64.930 63.200 -0.076 0.000 1.043 3 S HN 0.492 nan 8.310 nan 0.000 0.489 4 V N 4.341 124.254 119.914 -0.001 0.000 2.328 4 V HA 0.323 4.444 4.120 0.001 0.000 0.278 4 V C -2.249 173.865 176.094 0.034 0.000 1.021 4 V CA -1.864 60.447 62.300 0.018 0.000 0.838 4 V CB 0.593 32.438 31.823 0.036 0.000 0.999 4 V HN 0.670 nan 8.190 nan 0.000 0.447 5 P HA 0.028 nan 4.420 nan 0.000 0.266 5 P C 0.633 177.965 177.300 0.053 0.000 1.195 5 P CA -0.096 63.022 63.100 0.029 0.000 0.768 5 P CB 0.288 31.970 31.700 -0.030 0.000 0.838 6 Y N 1.436 121.774 120.300 0.063 0.000 2.139 6 Y HA -0.210 4.341 4.550 0.001 0.000 0.282 6 Y C 2.122 178.064 175.900 0.070 0.000 1.179 6 Y CA 1.884 60.017 58.100 0.055 0.000 1.161 6 Y CB -1.661 36.827 38.460 0.047 0.000 0.970 6 Y HN 0.374 nan 8.280 nan 0.000 0.511 7 G N 0.622 109.112 108.800 -0.517 0.000 2.422 7 G HA2 -0.165 3.796 3.960 0.001 0.000 0.218 7 G HA3 -0.165 3.796 3.960 0.001 0.000 0.218 7 G C 1.588 176.495 174.900 0.012 0.000 1.140 7 G CA 1.237 46.122 45.100 -0.358 0.000 0.775 7 G HN 0.424 nan 8.290 nan 0.000 0.545 8 V N 1.056 121.008 119.914 0.062 0.000 2.343 8 V HA -0.172 3.949 4.120 0.001 0.000 0.247 8 V C 3.069 179.183 176.094 0.034 0.000 1.051 8 V CA 2.206 64.551 62.300 0.076 0.000 1.036 8 V CB -0.496 31.353 31.823 0.044 0.000 0.654 8 V HN 0.351 nan 8.190 nan 0.000 0.451 9 S N -0.908 114.815 115.700 0.039 0.000 2.383 9 S HA -0.260 4.211 4.470 0.001 0.000 0.227 9 S C 1.993 176.619 174.600 0.042 0.000 1.026 9 S CA 1.612 59.832 58.200 0.034 0.000 0.981 9 S CB -0.297 62.941 63.200 0.062 0.000 0.818 9 S HN 0.669 nan 8.310 nan 0.000 0.472 10 Q N 0.894 120.735 119.800 0.068 0.000 2.135 10 Q HA -0.121 4.220 4.340 0.001 0.000 0.204 10 Q C 1.948 177.969 176.000 0.034 0.000 0.981 10 Q CA 1.557 57.403 55.803 0.071 0.000 0.856 10 Q CB -0.279 28.529 28.738 0.117 0.000 0.902 10 Q HN 0.795 nan 8.270 nan 0.000 0.425 11 I N -2.820 117.763 120.570 0.022 0.000 3.564 11 I HA 0.098 4.268 4.170 0.001 0.000 0.294 11 I C -0.247 175.877 176.117 0.012 0.000 1.289 11 I CA 0.251 61.564 61.300 0.021 0.000 1.325 11 I CB 0.078 38.101 38.000 0.038 0.000 1.039 11 I HN 0.051 nan 8.210 nan 0.000 0.474 12 K N 0.267 120.666 120.400 -0.002 0.000 3.251 12 K HA -0.211 4.109 4.320 0.001 0.000 0.282 12 K C 1.199 177.758 176.600 -0.069 0.000 1.201 12 K CA 0.408 56.680 56.287 -0.023 0.000 0.827 12 K CB -1.958 30.539 32.500 -0.005 0.000 1.286 12 K HN 0.618 nan 8.250 nan 0.000 0.503 13 A N 0.648 123.399 122.820 -0.115 0.000 1.902 13 A HA -0.083 4.238 4.320 0.001 0.000 0.217 13 A C -0.589 176.656 177.584 -0.566 0.000 1.181 13 A CA 1.440 53.313 52.037 -0.273 0.000 0.623 13 A CB -0.739 18.124 19.000 -0.228 0.000 0.818 13 A HN 0.275 nan 8.150 nan 0.000 0.443 14 P HA -0.117 nan 4.420 nan 0.000 0.219 14 P C 1.623 178.839 177.300 -0.140 0.000 1.146 14 P CA 1.685 64.585 63.100 -0.332 0.000 0.808 14 P CB -0.085 31.553 31.700 -0.104 0.000 0.779 15 A N -0.454 122.310 122.820 -0.094 0.000 1.877 15 A HA -0.179 4.142 4.320 0.001 0.000 0.216 15 A C 2.207 179.807 177.584 0.026 0.000 1.186 15 A CA 1.454 53.481 52.037 -0.016 0.000 0.620 15 A CB -1.615 17.383 19.000 -0.005 0.000 0.822 15 A HN 0.125 nan 8.150 nan 0.000 0.443 16 L N -1.530 119.699 121.223 0.011 0.000 2.056 16 L HA -0.210 4.131 4.340 0.001 0.000 0.207 16 L C 2.565 179.565 176.870 0.217 0.000 1.078 16 L CA 1.650 56.573 54.840 0.140 0.000 0.749 16 L CB -0.806 41.325 42.059 0.121 0.000 0.901 16 L HN 0.570 nan 8.230 nan 0.000 0.433 17 H N -0.924 118.185 119.070 0.065 0.000 2.352 17 H HA -0.169 4.388 4.556 0.001 0.000 0.299 17 H C 2.533 177.861 175.328 0.000 0.000 1.097 17 H CA 1.327 57.392 56.048 0.029 0.000 1.311 17 H CB 0.063 29.835 29.762 0.017 0.000 1.377 17 H HN 0.409 nan 8.280 nan 0.000 0.504 18 S N 0.748 116.533 115.700 0.142 0.000 2.447 18 S HA -0.161 4.310 4.470 0.001 0.000 0.233 18 S C 1.737 176.348 174.600 0.018 0.000 1.006 18 S CA 0.993 59.230 58.200 0.061 0.000 0.957 18 S CB -0.048 63.179 63.200 0.046 0.000 0.773 18 S HN 0.495 nan 8.310 nan 0.000 0.507 19 Q N 0.308 120.122 119.800 0.023 0.000 2.425 19 Q HA 0.323 4.664 4.340 0.001 0.000 0.204 19 Q C 1.363 177.203 176.000 -0.267 0.000 0.933 19 Q CA 0.335 56.108 55.803 -0.050 0.000 0.939 19 Q CB 0.189 28.980 28.738 0.088 0.000 1.044 19 Q HN 0.787 nan 8.270 nan 0.000 0.513 20 G N 0.178 108.853 108.800 -0.208 0.000 2.163 20 G HA2 -0.240 3.721 3.960 0.001 0.000 0.213 20 G HA3 -0.240 3.721 3.960 0.001 0.000 0.213 20 G C -0.583 174.104 174.900 -0.356 0.000 0.991 20 G CA -0.510 44.414 45.100 -0.294 0.000 0.653 20 G HN 0.245 nan 8.290 nan 0.000 0.518 21 Y N 1.735 122.040 120.300 0.008 0.000 2.454 21 Y HA 0.519 5.070 4.550 0.001 0.000 0.345 21 Y C 1.491 177.425 175.900 0.057 0.000 0.970 21 Y CA 0.022 58.125 58.100 0.004 0.000 1.204 21 Y CB 1.421 39.870 38.460 -0.018 0.000 1.122 21 Y HN 0.252 nan 8.280 nan 0.000 0.514 22 T N -2.140 112.490 114.554 0.126 0.000 3.144 22 T HA 0.393 4.744 4.350 0.001 0.000 0.290 22 T C 1.222 175.945 174.700 0.039 0.000 0.966 22 T CA 0.129 62.255 62.100 0.044 0.000 0.907 22 T CB 0.117 68.922 68.868 -0.105 0.000 1.152 22 T HN 0.862 nan 8.240 nan 0.000 0.532 23 G N 1.370 110.213 108.800 0.071 0.000 2.159 23 G HA2 -0.227 3.734 3.960 0.001 0.000 0.227 23 G HA3 -0.227 3.734 3.960 0.001 0.000 0.227 23 G C 0.108 175.033 174.900 0.041 0.000 0.986 23 G CA -0.174 44.960 45.100 0.056 0.000 0.651 23 G HN 0.697 nan 8.290 nan 0.000 0.523 24 S N 0.285 116.003 115.700 0.030 0.000 2.558 24 S HA 0.313 4.783 4.470 0.001 0.000 0.293 24 S C 1.230 175.849 174.600 0.032 0.000 1.292 24 S CA 0.900 59.112 58.200 0.020 0.000 1.063 24 S CB 0.177 63.380 63.200 0.006 0.000 0.831 24 S HN 0.874 nan 8.310 nan 0.000 0.499 25 N N -1.378 117.344 118.700 0.037 0.000 2.909 25 N HA -0.160 4.580 4.740 0.001 0.000 0.242 25 N C -0.725 174.822 175.510 0.061 0.000 0.975 25 N CA 0.554 53.632 53.050 0.047 0.000 0.921 25 N CB -1.210 37.297 38.487 0.034 0.000 1.112 25 N HN 0.309 nan 8.380 nan 0.000 0.581 26 V N 1.248 121.202 119.914 0.065 0.000 2.439 26 V HA 0.216 4.337 4.120 0.001 0.000 0.282 26 V C 0.501 176.660 176.094 0.109 0.000 1.039 26 V CA -0.347 61.996 62.300 0.072 0.000 0.913 26 V CB 1.664 33.524 31.823 0.062 0.000 0.983 26 V HN 0.044 nan 8.190 nan 0.000 0.460 27 K N 3.864 124.329 120.400 0.108 0.000 2.248 27 K HA 0.579 4.900 4.320 0.001 0.000 0.281 27 K C -1.067 175.612 176.600 0.132 0.000 1.054 27 K CA -0.414 55.975 56.287 0.170 0.000 0.903 27 K CB 1.663 34.180 32.500 0.027 0.000 1.077 27 K HN 0.436 nan 8.250 nan 0.000 0.474 28 V N 2.523 122.568 119.914 0.219 0.000 2.409 28 V HA 0.373 4.494 4.120 0.001 0.000 0.291 28 V C -0.200 176.036 176.094 0.236 0.000 1.020 28 V CA -0.995 61.406 62.300 0.168 0.000 0.848 28 V CB 1.468 33.367 31.823 0.128 0.000 0.990 28 V HN 0.863 nan 8.190 nan 0.000 0.430 29 A N 4.792 127.721 122.820 0.181 0.000 2.289 29 A HA 0.689 5.010 4.320 0.001 0.000 0.298 29 A C -0.328 177.350 177.584 0.157 0.000 1.208 29 A CA -0.384 51.784 52.037 0.218 0.000 0.845 29 A CB 0.831 19.961 19.000 0.217 0.000 1.125 29 A HN 0.695 nan 8.150 nan 0.000 0.517 30 V N 5.306 125.309 119.914 0.149 0.000 2.304 30 V HA 0.164 4.285 4.120 0.001 0.000 0.262 30 V C 0.022 176.169 176.094 0.088 0.000 1.061 30 V CA 0.089 62.451 62.300 0.103 0.000 0.872 30 V CB 0.151 32.024 31.823 0.084 0.000 1.077 30 V HN 0.718 nan 8.190 nan 0.000 0.480 31 I N 5.350 125.973 120.570 0.088 0.000 2.294 31 I HA 0.397 4.568 4.170 0.001 0.000 0.295 31 I C 0.252 176.419 176.117 0.082 0.000 1.098 31 I CA 0.602 61.945 61.300 0.072 0.000 1.277 31 I CB 0.294 38.341 38.000 0.078 0.000 1.434 31 I HN 0.650 nan 8.210 nan 0.000 0.498 32 D N 2.413 122.857 120.400 0.074 0.000 3.734 32 D HA 0.063 4.704 4.640 0.001 0.000 0.350 32 D C 0.435 176.786 176.300 0.085 0.000 1.511 32 D CA -0.128 53.942 54.000 0.117 0.000 0.956 32 D CB 1.104 42.001 40.800 0.160 0.000 1.470 32 D HN 0.273 nan 8.370 nan 0.000 0.598 33 S N 0.026 115.795 115.700 0.115 0.000 2.701 33 S HA 0.477 4.948 4.470 0.001 0.000 0.220 33 S C 0.967 175.590 174.600 0.037 0.000 0.954 33 S CA 0.957 59.201 58.200 0.074 0.000 0.936 33 S CB -0.341 62.917 63.200 0.096 0.000 0.777 33 S HN 0.992 nan 8.310 nan 0.000 0.518 34 G N 0.408 109.221 108.800 0.022 0.000 2.661 34 G HA2 -0.007 3.954 3.960 0.001 0.000 0.685 34 G HA3 -0.007 3.954 3.960 0.001 0.000 0.685 34 G C -1.054 173.871 174.900 0.042 0.000 1.298 34 G CA -0.565 44.529 45.100 -0.010 0.000 0.855 34 G HN 0.538 nan 8.290 nan 0.000 0.560 35 I N -0.041 120.569 120.570 0.066 0.000 2.686 35 I HA 0.320 4.490 4.170 0.001 0.000 0.295 35 I C -0.931 175.259 176.117 0.121 0.000 1.114 35 I CA -0.858 60.495 61.300 0.089 0.000 1.038 35 I CB 2.235 40.293 38.000 0.096 0.000 1.238 35 I HN 0.567 nan 8.210 nan 0.000 0.420 36 D N 3.198 123.650 120.400 0.088 0.000 2.359 36 D HA 0.061 4.702 4.640 0.001 0.000 0.250 36 D C 1.149 177.500 176.300 0.085 0.000 1.264 36 D CA 0.055 54.111 54.000 0.093 0.000 0.911 36 D CB 0.991 41.842 40.800 0.086 0.000 1.056 36 D HN 0.555 nan 8.370 nan 0.000 0.499 37 S N 1.539 117.289 115.700 0.083 0.000 2.555 37 S HA -0.130 4.341 4.470 0.001 0.000 0.230 37 S C 1.598 176.181 174.600 -0.028 0.000 0.978 37 S CA 0.593 58.783 58.200 -0.016 0.000 0.934 37 S CB -0.262 62.831 63.200 -0.178 0.000 0.766 37 S HN 0.346 nan 8.310 nan 0.000 0.533 38 S N 0.086 115.790 115.700 0.006 0.000 2.593 38 S HA 0.090 4.561 4.470 0.001 0.000 0.217 38 S C 0.580 175.171 174.600 -0.015 0.000 0.966 38 S CA -0.549 57.641 58.200 -0.017 0.000 0.914 38 S CB -0.721 62.466 63.200 -0.023 0.000 0.776 38 S HN 0.660 nan 8.310 nan 0.000 0.523 39 H N 3.225 122.259 119.070 -0.059 0.000 2.803 39 H HA 0.212 4.769 4.556 0.001 0.000 0.330 39 H C -1.902 173.392 175.328 -0.057 0.000 1.057 39 H CA -1.222 54.781 56.048 -0.076 0.000 1.458 39 H CB 1.502 31.205 29.762 -0.098 0.000 1.470 39 H HN 0.098 nan 8.280 nan 0.000 0.560 40 P HA -0.087 nan 4.420 nan 0.000 0.222 40 P C 0.691 178.090 177.300 0.164 0.000 1.147 40 P CA 1.036 64.168 63.100 0.054 0.000 0.790 40 P CB 0.388 32.081 31.700 -0.011 0.000 0.780 41 D N -1.422 119.216 120.400 0.397 0.000 2.340 41 D HA 0.163 4.803 4.640 0.001 0.000 0.217 41 D C 0.139 176.479 176.300 0.067 0.000 1.081 41 D CA 0.210 54.342 54.000 0.220 0.000 0.842 41 D CB -0.064 40.911 40.800 0.291 0.000 0.934 41 D HN 0.086 nan 8.370 nan 0.000 0.511 42 L N 0.005 121.261 121.223 0.055 0.000 2.354 42 L HA 0.495 4.835 4.340 0.001 0.000 0.264 42 L C -0.480 176.377 176.870 -0.022 0.000 1.008 42 L CA -1.134 53.695 54.840 -0.020 0.000 0.819 42 L CB 2.223 44.251 42.059 -0.052 0.000 1.339 42 L HN -0.382 nan 8.230 nan 0.000 0.420 43 K N 1.483 121.854 120.400 -0.047 0.000 2.535 43 K HA 0.521 4.842 4.320 0.001 0.000 0.253 43 K C -1.521 175.018 176.600 -0.102 0.000 0.953 43 K CA -0.354 55.889 56.287 -0.074 0.000 0.863 43 K CB 1.605 34.065 32.500 -0.067 0.000 1.111 43 K HN 0.268 nan 8.250 nan 0.000 0.431 44 V N 4.409 124.237 119.914 -0.143 0.000 2.439 44 V HA 0.401 4.521 4.120 0.001 0.000 0.282 44 V C 0.997 176.931 176.094 -0.268 0.000 1.039 44 V CA -0.085 62.110 62.300 -0.175 0.000 0.913 44 V CB 1.142 32.875 31.823 -0.150 0.000 0.983 44 V HN 0.975 nan 8.190 nan 0.000 0.460 45 A N 3.568 126.183 122.820 -0.340 0.000 1.975 45 A HA 0.624 4.945 4.320 0.001 0.000 0.215 45 A C 1.119 178.470 177.584 -0.388 0.000 1.170 45 A CA 1.153 52.941 52.037 -0.415 0.000 0.656 45 A CB -0.081 18.587 19.000 -0.553 0.000 0.821 45 A HN 1.289 nan 8.150 nan 0.000 0.449 46 G N -3.865 104.719 108.800 -0.360 0.000 2.335 46 G HA2 0.591 4.552 3.960 0.001 0.000 0.291 46 G HA3 0.591 4.552 3.960 0.001 0.000 0.291 46 G C -0.101 175.016 174.900 0.363 0.000 1.261 46 G CA 0.223 45.382 45.100 0.097 0.000 0.871 46 G HN 1.799 nan 8.290 nan 0.000 0.491 47 G N -1.808 107.255 108.800 0.438 0.000 2.302 47 G HA2 0.665 4.626 3.960 0.001 0.000 0.276 47 G HA3 0.665 4.626 3.960 0.001 0.000 0.276 47 G C -0.634 174.024 174.900 -0.403 0.000 1.316 47 G CA 1.059 46.130 45.100 -0.048 0.000 0.988 47 G HN 2.639 nan 8.290 nan 0.000 0.479 48 A N -1.412 120.960 122.820 -0.746 0.000 2.599 48 A HA 0.927 5.248 4.320 0.001 0.000 0.294 48 A C -0.444 176.793 177.584 -0.578 0.000 1.055 48 A CA 0.767 52.384 52.037 -0.700 0.000 0.683 48 A CB 1.229 19.574 19.000 -1.092 0.000 1.278 48 A HN 2.230 nan 8.150 nan 0.000 0.412 49 S N 1.207 116.651 115.700 -0.427 0.000 2.451 49 S HA 0.575 5.045 4.470 0.001 0.000 0.301 49 S C 0.534 174.952 174.600 -0.303 0.000 1.116 49 S CA -0.613 57.379 58.200 -0.348 0.000 1.093 49 S CB 0.387 63.398 63.200 -0.315 0.000 1.017 49 S HN 0.541 nan 8.310 nan 0.000 0.482 50 M N 3.941 123.371 119.600 -0.284 0.000 2.333 50 M HA 0.243 4.724 4.480 0.001 0.000 0.257 50 M C -0.260 175.706 176.300 -0.557 0.000 1.078 50 M CA 0.231 55.368 55.300 -0.271 0.000 1.005 50 M CB -0.071 32.468 32.600 -0.102 0.000 1.444 50 M HN 0.323 nan 8.290 nan 0.000 0.496 51 V N 2.912 122.460 119.914 -0.609 0.000 2.406 51 V HA 0.144 4.265 4.120 0.001 0.000 0.272 51 V C -1.438 174.241 176.094 -0.693 0.000 1.043 51 V CA -0.917 60.765 62.300 -1.029 0.000 0.915 51 V CB 0.974 32.403 31.823 -0.656 0.000 0.988 51 V HN 0.100 nan 8.190 nan 0.000 0.466 52 P HA -0.138 nan 4.420 nan 0.000 0.215 52 P C 1.558 178.711 177.300 -0.245 0.000 1.153 52 P CA 1.583 64.462 63.100 -0.368 0.000 0.853 52 P CB 0.162 31.713 31.700 -0.248 0.000 0.788 53 S N -2.162 113.396 115.700 -0.237 0.000 2.558 53 S HA 0.076 4.547 4.470 0.001 0.000 0.217 53 S C 0.596 175.116 174.600 -0.134 0.000 0.975 53 S CA 0.094 58.212 58.200 -0.136 0.000 0.912 53 S CB -0.522 62.636 63.200 -0.071 0.000 0.776 53 S HN 0.144 nan 8.310 nan 0.000 0.526 54 E N 1.653 121.740 120.200 -0.187 0.000 2.731 54 E HA 0.177 4.528 4.350 0.001 0.000 0.248 54 E C 0.077 176.566 176.600 -0.185 0.000 1.084 54 E CA -0.101 56.207 56.400 -0.154 0.000 0.776 54 E CB 1.247 30.864 29.700 -0.137 0.000 1.404 54 E HN 0.497 nan 8.360 nan 0.000 0.395 55 T N -0.788 113.673 114.554 -0.154 0.000 3.055 55 T HA -0.043 4.308 4.350 0.001 0.000 0.265 55 T C 0.829 175.421 174.700 -0.179 0.000 1.111 55 T CA 0.172 62.175 62.100 -0.162 0.000 1.118 55 T CB 0.054 68.851 68.868 -0.119 0.000 0.909 55 T HN 0.061 nan 8.240 nan 0.000 0.501 56 N N 2.580 121.181 118.700 -0.165 0.000 2.437 56 N HA 0.287 5.028 4.740 0.001 0.000 0.259 56 N C -2.035 173.296 175.510 -0.298 0.000 0.983 56 N CA -2.567 50.364 53.050 -0.198 0.000 0.937 56 N CB 2.149 40.587 38.487 -0.082 0.000 1.122 56 N HN 0.004 nan 8.380 nan 0.000 0.499 57 P HA 0.049 nan 4.420 nan 0.000 0.236 57 P C 0.168 177.168 177.300 -0.500 0.000 1.177 57 P CA 0.669 63.407 63.100 -0.603 0.000 0.773 57 P CB 0.013 31.225 31.700 -0.814 0.000 0.878 58 F N -0.441 119.477 119.950 -0.054 0.000 2.641 58 F HA 0.357 4.885 4.527 0.002 0.000 0.302 58 F C 1.094 176.877 175.800 -0.027 0.000 1.098 58 F CA -0.561 57.415 58.000 -0.039 0.000 1.318 58 F CB -0.321 38.655 39.000 -0.039 0.000 1.035 58 F HN -0.076 nan 8.300 nan 0.000 0.551 59 Q N 1.163 120.996 119.800 0.056 0.000 2.341 59 Q HA 0.221 4.561 4.340 0.001 0.000 0.268 59 Q C -1.384 174.627 176.000 0.017 0.000 1.013 59 Q CA -0.506 55.320 55.803 0.038 0.000 0.798 59 Q CB 1.153 29.898 28.738 0.011 0.000 1.253 59 Q HN -0.003 nan 8.270 nan 0.000 0.457 60 D N 3.023 123.447 120.400 0.040 0.000 2.473 60 D HA 0.161 4.802 4.640 0.001 0.000 0.226 60 D C -0.024 176.303 176.300 0.045 0.000 1.089 60 D CA -0.254 53.773 54.000 0.044 0.000 0.883 60 D CB 0.727 41.567 40.800 0.066 0.000 1.029 60 D HN 0.509 nan 8.370 nan 0.000 0.517 61 N N 2.988 121.707 118.700 0.032 0.000 2.461 61 N HA -0.083 4.658 4.740 0.001 0.000 0.188 61 N C 0.975 176.510 175.510 0.043 0.000 1.134 61 N CA 0.108 53.177 53.050 0.031 0.000 0.878 61 N CB 0.315 38.811 38.487 0.015 0.000 0.972 61 N HN 0.526 nan 8.380 nan 0.000 0.456 62 N N 0.524 119.260 118.700 0.059 0.000 2.513 62 N HA -0.097 4.644 4.740 0.001 0.000 0.196 62 N C 0.702 176.282 175.510 0.117 0.000 1.041 62 N CA 1.760 54.852 53.050 0.070 0.000 0.916 62 N CB 0.493 39.017 38.487 0.061 0.000 1.172 62 N HN 0.134 nan 8.380 nan 0.000 0.444 63 S N -1.887 113.904 115.700 0.151 0.000 1.473 63 S HA -0.164 4.307 4.470 0.001 0.000 0.249 63 S C 1.165 175.938 174.600 0.287 0.000 0.915 63 S CA 0.593 58.915 58.200 0.203 0.000 1.122 63 S CB -2.130 61.211 63.200 0.235 0.000 1.303 63 S HN 0.560 nan 8.310 nan 0.000 0.516 64 H N 1.973 121.135 119.070 0.153 0.000 2.319 64 H HA 0.009 4.566 4.556 0.002 0.000 0.299 64 H C 2.193 177.614 175.328 0.154 0.000 1.092 64 H CA 2.425 58.561 56.048 0.146 0.000 1.302 64 H CB -0.819 28.958 29.762 0.026 0.000 1.373 64 H HN 0.661 nan 8.280 nan 0.000 0.497 65 G N -0.803 108.130 108.800 0.222 0.000 2.422 65 G HA2 -0.194 3.767 3.960 0.001 0.000 0.218 65 G HA3 -0.194 3.767 3.960 0.001 0.000 0.218 65 G C 1.741 176.685 174.900 0.073 0.000 1.140 65 G CA 1.022 46.198 45.100 0.127 0.000 0.775 65 G HN 0.397 nan 8.290 nan 0.000 0.545 66 T N -0.387 114.219 114.554 0.086 0.000 2.867 66 T HA -0.074 4.277 4.350 0.001 0.000 0.268 66 T C 1.997 176.690 174.700 -0.012 0.000 1.057 66 T CA 1.026 63.142 62.100 0.027 0.000 1.136 66 T CB -0.289 68.598 68.868 0.032 0.000 0.874 66 T HN 0.383 nan 8.240 nan 0.000 0.466 67 H N 0.684 119.731 119.070 -0.038 0.000 2.363 67 H HA 0.026 4.583 4.556 0.001 0.000 0.301 67 H C 2.196 177.473 175.328 -0.085 0.000 1.074 67 H CA 1.172 57.182 56.048 -0.063 0.000 1.354 67 H CB -0.170 29.609 29.762 0.029 0.000 1.397 67 H HN 0.159 nan 8.280 nan 0.000 0.516 68 V N 1.345 121.274 119.914 0.026 0.000 2.295 68 V HA -0.239 3.882 4.120 0.001 0.000 0.246 68 V C 3.061 179.115 176.094 -0.067 0.000 1.049 68 V CA 1.515 63.792 62.300 -0.037 0.000 1.024 68 V CB -1.212 30.572 31.823 -0.066 0.000 0.648 68 V HN 0.538 nan 8.190 nan 0.000 0.447 69 A N 0.654 123.445 122.820 -0.049 0.000 1.940 69 A HA -0.156 4.165 4.320 0.001 0.000 0.219 69 A C 2.409 179.931 177.584 -0.104 0.000 1.176 69 A CA 2.103 54.110 52.037 -0.051 0.000 0.631 69 A CB -1.236 17.747 19.000 -0.028 0.000 0.814 69 A HN 0.549 nan 8.150 nan 0.000 0.446 70 G N -1.425 107.274 108.800 -0.168 0.000 2.408 70 G HA2 -0.116 3.844 3.960 0.001 0.000 0.217 70 G HA3 -0.116 3.844 3.960 0.001 0.000 0.217 70 G C 1.536 176.319 174.900 -0.194 0.000 1.150 70 G CA 1.582 46.560 45.100 -0.203 0.000 0.776 70 G HN 0.442 nan 8.290 nan 0.000 0.542 71 T N 0.836 115.249 114.554 -0.235 0.000 2.777 71 T HA -0.089 4.262 4.350 0.001 0.000 0.266 71 T C 2.576 177.146 174.700 -0.217 0.000 1.040 71 T CA 1.184 63.114 62.100 -0.285 0.000 1.141 71 T CB -0.178 68.468 68.868 -0.370 0.000 0.868 71 T HN 0.079 nan 8.240 nan 0.000 0.444 72 V N 0.964 120.796 119.914 -0.137 0.000 2.270 72 V HA 0.036 4.157 4.120 0.001 0.000 0.245 72 V C 2.008 178.075 176.094 -0.046 0.000 1.043 72 V CA 1.715 63.974 62.300 -0.068 0.000 1.014 72 V CB -0.561 31.248 31.823 -0.023 0.000 0.645 72 V HN 0.550 nan 8.190 nan 0.000 0.447 73 A N -1.206 121.580 122.820 -0.057 0.000 2.543 73 A HA 0.720 5.041 4.320 0.001 0.000 0.279 73 A C 0.563 178.113 177.584 -0.057 0.000 0.917 73 A CA 0.320 52.331 52.037 -0.043 0.000 1.036 73 A CB -0.189 18.799 19.000 -0.020 0.000 1.227 73 A HN 0.485 nan 8.150 nan 0.000 0.503 74 A N 0.484 123.261 122.820 -0.072 0.000 2.531 74 A HA 0.477 4.798 4.320 0.001 0.000 0.236 74 A C 0.423 177.980 177.584 -0.043 0.000 1.062 74 A CA 0.208 52.209 52.037 -0.060 0.000 0.760 74 A CB -0.148 18.818 19.000 -0.057 0.000 0.995 74 A HN 0.623 nan 8.150 nan 0.000 0.501 75 L N 1.941 123.148 121.223 -0.027 0.000 2.467 75 L HA 0.084 4.425 4.340 0.001 0.000 0.270 75 L C 1.191 178.039 176.870 -0.036 0.000 1.205 75 L CA -0.076 54.744 54.840 -0.033 0.000 0.828 75 L CB 0.305 42.355 42.059 -0.016 0.000 1.101 75 L HN 0.862 nan 8.230 nan 0.000 0.479 76 N N 1.990 120.653 118.700 -0.060 0.000 2.439 76 N HA 0.120 4.861 4.740 0.001 0.000 0.243 76 N C -0.928 174.558 175.510 -0.040 0.000 1.088 76 N CA -0.341 52.672 53.050 -0.062 0.000 0.940 76 N CB 0.209 38.632 38.487 -0.107 0.000 1.180 76 N HN 0.727 nan 8.380 nan 0.000 0.505 77 N N 0.251 118.937 118.700 -0.024 0.000 3.635 77 N HA 0.071 4.812 4.740 0.001 0.000 0.347 77 N C -0.505 174.997 175.510 -0.014 0.000 1.596 77 N CA -0.546 52.494 53.050 -0.016 0.000 0.778 77 N CB 0.115 38.598 38.487 -0.006 0.000 2.436 77 N HN 0.131 nan 8.380 nan 0.000 0.569 78 S N -1.202 114.493 115.700 -0.009 0.000 2.575 78 S HA 0.450 4.921 4.470 0.001 0.000 0.237 78 S C 0.460 175.051 174.600 -0.015 0.000 0.975 78 S CA -0.619 57.573 58.200 -0.013 0.000 0.960 78 S CB -1.345 61.849 63.200 -0.010 0.000 0.822 78 S HN 0.610 nan 8.310 nan 0.000 0.472 79 I N -4.209 116.355 120.570 -0.009 0.000 3.145 79 I HA 0.884 5.055 4.170 0.001 0.000 0.313 79 I C 0.806 176.891 176.117 -0.054 0.000 1.122 79 I CA -0.633 60.660 61.300 -0.012 0.000 0.987 79 I CB 1.153 39.185 38.000 0.053 0.000 1.236 79 I HN 0.272 nan 8.210 nan 0.000 0.453 80 G N 1.857 110.542 108.800 -0.191 0.000 2.574 80 G HA2 -0.148 3.813 3.960 0.001 0.000 0.286 80 G HA3 -0.148 3.813 3.960 0.001 0.000 0.286 80 G C 0.005 174.689 174.900 -0.360 0.000 1.212 80 G CA 1.014 45.812 45.100 -0.503 0.000 0.979 80 G HN 1.792 nan 8.290 nan 0.000 0.557 81 V N -2.708 117.107 119.914 -0.166 0.000 3.221 81 V HA 0.948 5.069 4.120 0.001 0.000 0.305 81 V C -0.194 175.877 176.094 -0.038 0.000 1.263 81 V CA -0.159 62.083 62.300 -0.095 0.000 1.048 81 V CB 1.624 33.408 31.823 -0.065 0.000 1.203 81 V HN 1.971 nan 8.190 nan 0.000 0.476 82 L N 0.709 121.915 121.223 -0.028 0.000 2.436 82 L HA 0.924 5.265 4.340 0.001 0.000 0.268 82 L C 0.166 177.031 176.870 -0.008 0.000 0.974 82 L CA 0.426 55.261 54.840 -0.009 0.000 0.826 82 L CB 1.340 43.414 42.059 0.026 0.000 1.291 82 L HN 1.141 nan 8.230 nan 0.000 0.406 83 G N 2.650 111.438 108.800 -0.019 0.000 2.580 83 G HA2 0.435 4.396 3.960 0.001 0.000 0.278 83 G HA3 0.435 4.396 3.960 0.001 0.000 0.278 83 G C 0.645 175.582 174.900 0.061 0.000 1.212 83 G CA -0.134 44.949 45.100 -0.029 0.000 0.939 83 G HN 0.560 nan 8.290 nan 0.000 0.513 84 V N 0.501 120.436 119.914 0.034 0.000 2.358 84 V HA 0.087 4.207 4.120 0.001 0.000 0.246 84 V C 1.899 178.127 176.094 0.223 0.000 1.047 84 V CA 2.123 64.498 62.300 0.124 0.000 1.035 84 V CB -0.381 31.469 31.823 0.044 0.000 0.658 84 V HN 0.829 nan 8.190 nan 0.000 0.452 85 A N 0.223 123.103 122.820 0.099 0.000 3.105 85 A HA 0.535 4.856 4.320 0.001 0.000 0.336 85 A C -1.435 176.142 177.584 -0.011 0.000 1.042 85 A CA -0.967 51.111 52.037 0.068 0.000 0.851 85 A CB 0.366 19.404 19.000 0.063 0.000 1.068 85 A HN 0.298 nan 8.150 nan 0.000 0.477 86 P HA -0.092 nan 4.420 nan 0.000 0.223 86 P C 0.968 178.222 177.300 -0.077 0.000 1.144 86 P CA 1.298 64.336 63.100 -0.104 0.000 0.783 86 P CB 0.355 31.945 31.700 -0.184 0.000 0.771 87 S N -1.173 114.489 115.700 -0.064 0.000 2.540 87 S HA 0.339 4.810 4.470 0.001 0.000 0.218 87 S C 1.058 175.653 174.600 -0.008 0.000 0.977 87 S CA -0.298 57.878 58.200 -0.040 0.000 0.918 87 S CB -0.189 62.986 63.200 -0.042 0.000 0.806 87 S HN 0.214 nan 8.310 nan 0.000 0.496 88 A N 1.689 124.513 122.820 0.007 0.000 2.507 88 A HA 0.354 4.675 4.320 0.001 0.000 0.235 88 A C 0.398 178.009 177.584 0.044 0.000 1.070 88 A CA 0.052 52.113 52.037 0.040 0.000 0.768 88 A CB 0.129 19.160 19.000 0.052 0.000 1.011 88 A HN 0.263 nan 8.150 nan 0.000 0.502 89 S N 0.889 116.643 115.700 0.091 0.000 2.416 89 S HA 0.348 4.819 4.470 0.001 0.000 0.287 89 S C -0.336 174.355 174.600 0.152 0.000 1.139 89 S CA -0.245 58.013 58.200 0.097 0.000 1.058 89 S CB 0.081 63.402 63.200 0.202 0.000 0.967 89 S HN 0.558 nan 8.310 nan 0.000 0.495 90 L N 5.361 126.589 121.223 0.009 0.000 2.275 90 L HA 0.511 4.851 4.340 0.001 0.000 0.288 90 L C -1.410 175.438 176.870 -0.037 0.000 1.046 90 L CA -0.211 54.666 54.840 0.061 0.000 0.805 90 L CB 0.169 42.231 42.059 0.005 0.000 1.193 90 L HN 0.520 nan 8.230 nan 0.000 0.426 91 Y N 3.408 123.781 120.300 0.121 0.000 2.393 91 Y HA 0.686 5.236 4.550 0.001 0.000 0.341 91 Y C 0.261 176.219 175.900 0.098 0.000 0.988 91 Y CA -0.806 57.390 58.100 0.159 0.000 1.078 91 Y CB 1.956 40.564 38.460 0.247 0.000 1.203 91 Y HN 0.676 nan 8.280 nan 0.000 0.453 92 A N 3.292 126.223 122.820 0.184 0.000 2.294 92 A HA 0.620 4.941 4.320 0.001 0.000 0.316 92 A C -1.097 176.413 177.584 -0.124 0.000 1.359 92 A CA -0.547 51.520 52.037 0.050 0.000 0.956 92 A CB -0.244 18.795 19.000 0.064 0.000 1.155 92 A HN 0.526 nan 8.150 nan 0.000 0.544 93 V N 4.042 123.893 119.914 -0.105 0.000 2.294 93 V HA 0.219 4.340 4.120 0.001 0.000 0.272 93 V C 0.413 176.418 176.094 -0.147 0.000 1.027 93 V CA -0.550 61.606 62.300 -0.240 0.000 0.823 93 V CB 0.857 32.589 31.823 -0.153 0.000 1.030 93 V HN 0.867 nan 8.190 nan 0.000 0.457 94 K N 3.796 124.073 120.400 -0.205 0.000 2.310 94 K HA 0.347 4.668 4.320 0.001 0.000 0.290 94 K C 0.590 177.132 176.600 -0.097 0.000 1.077 94 K CA -0.132 56.075 56.287 -0.134 0.000 0.922 94 K CB 1.036 33.423 32.500 -0.189 0.000 1.057 94 K HN 0.632 nan 8.250 nan 0.000 0.479 95 V N 2.702 122.620 119.914 0.006 0.000 3.398 95 V HA 0.315 4.436 4.120 0.001 0.000 0.298 95 V C -0.231 176.013 176.094 0.251 0.000 1.496 95 V CA -0.390 61.983 62.300 0.121 0.000 1.044 95 V CB -0.128 31.771 31.823 0.126 0.000 0.880 95 V HN 0.472 nan 8.190 nan 0.000 0.443 96 L N 1.457 122.772 121.223 0.154 0.000 2.346 96 L HA 0.909 5.250 4.340 0.001 0.000 0.274 96 L C 0.811 177.753 176.870 0.120 0.000 1.007 96 L CA -0.295 54.646 54.840 0.168 0.000 0.818 96 L CB 1.633 43.736 42.059 0.074 0.000 1.284 96 L HN 0.219 nan 8.230 nan 0.000 0.424 97 G N 0.271 109.170 108.800 0.165 0.000 2.543 97 G HA2 0.433 4.394 3.960 0.001 0.000 0.290 97 G HA3 0.433 4.394 3.960 0.001 0.000 0.290 97 G C 0.920 175.851 174.900 0.052 0.000 1.310 97 G CA 0.122 45.278 45.100 0.094 0.000 1.025 97 G HN 0.788 nan 8.290 nan 0.000 0.502 98 A N -0.187 122.653 122.820 0.034 0.000 1.986 98 A HA -0.126 4.195 4.320 0.001 0.000 0.220 98 A C 1.909 179.505 177.584 0.019 0.000 1.171 98 A CA 2.409 54.461 52.037 0.024 0.000 0.640 98 A CB -0.459 18.552 19.000 0.018 0.000 0.811 98 A HN 0.667 nan 8.150 nan 0.000 0.451 99 D N -2.010 118.403 120.400 0.022 0.000 2.355 99 D HA 0.217 4.858 4.640 0.001 0.000 0.218 99 D C 1.185 177.473 176.300 -0.020 0.000 1.004 99 D CA 1.008 55.011 54.000 0.004 0.000 0.880 99 D CB -0.738 40.068 40.800 0.010 0.000 0.911 99 D HN 0.915 nan 8.370 nan 0.000 0.528 100 G N 0.124 108.914 108.800 -0.017 0.000 2.136 100 G HA2 -0.237 3.723 3.960 0.001 0.000 0.242 100 G HA3 -0.237 3.723 3.960 0.001 0.000 0.242 100 G C 0.227 175.090 174.900 -0.062 0.000 0.989 100 G CA 0.542 45.600 45.100 -0.069 0.000 0.682 100 G HN 0.891 nan 8.290 nan 0.000 0.522 101 S N -1.129 114.568 115.700 -0.005 0.000 2.648 101 S HA 0.974 5.445 4.470 0.001 0.000 0.305 101 S C 0.077 174.710 174.600 0.054 0.000 1.094 101 S CA 0.157 58.354 58.200 -0.006 0.000 0.983 101 S CB 2.924 66.109 63.200 -0.027 0.000 1.101 101 S HN 1.886 nan 8.310 nan 0.000 0.514 102 G N 0.252 109.041 108.800 -0.017 0.000 2.698 102 G HA2 0.523 4.484 3.960 0.001 0.000 0.293 102 G HA3 0.523 4.484 3.960 0.001 0.000 0.293 102 G C -1.701 172.965 174.900 -0.389 0.000 1.437 102 G CA -0.796 44.240 45.100 -0.106 0.000 0.852 102 G HN 0.589 nan 8.290 nan 0.000 0.499 103 Q N -0.168 119.012 119.800 -1.034 0.000 2.354 103 Q HA 0.216 4.557 4.340 0.001 0.000 0.244 103 Q C 0.484 176.313 176.000 -0.285 0.000 0.969 103 Q CA -0.552 54.784 55.803 -0.778 0.000 0.885 103 Q CB 1.090 29.061 28.738 -1.278 0.000 1.241 103 Q HN 0.599 nan 8.270 nan 0.000 0.461 104 Y N 1.043 121.171 120.300 -0.287 0.000 2.224 104 Y HA -0.262 4.288 4.550 0.001 0.000 0.289 104 Y C 2.487 178.348 175.900 -0.066 0.000 1.146 104 Y CA 1.628 59.652 58.100 -0.126 0.000 1.182 104 Y CB -0.558 37.847 38.460 -0.092 0.000 0.983 104 Y HN 0.704 nan 8.280 nan 0.000 0.524 105 S N -1.037 114.695 115.700 0.052 0.000 2.365 105 S HA -0.238 4.233 4.470 0.001 0.000 0.225 105 S C 1.846 176.580 174.600 0.224 0.000 1.039 105 S CA 1.478 59.744 58.200 0.110 0.000 1.033 105 S CB -1.085 62.181 63.200 0.110 0.000 0.887 105 S HN 0.474 nan 8.310 nan 0.000 0.447 106 W N 1.765 123.091 121.300 0.044 0.000 2.381 106 W HA 0.220 4.880 4.660 -0.000 0.000 0.301 106 W C 2.347 178.868 176.519 0.004 0.000 1.205 106 W CA -0.627 56.728 57.345 0.016 0.000 1.285 106 W CB -1.417 28.047 29.460 0.006 0.000 1.133 106 W HN 0.322 nan 8.180 nan 0.000 0.521 107 I N 0.057 120.749 120.570 0.203 0.000 2.179 107 I HA -0.310 3.860 4.170 0.001 0.000 0.242 107 I C 2.275 178.429 176.117 0.062 0.000 1.088 107 I CA 1.487 62.834 61.300 0.078 0.000 1.357 107 I CB -0.690 37.273 38.000 -0.062 0.000 1.051 107 I HN -0.175 nan 8.210 nan 0.000 0.409 108 I N 0.747 121.348 120.570 0.052 0.000 2.315 108 I HA -0.270 3.901 4.170 0.001 0.000 0.248 108 I C 2.160 178.331 176.117 0.090 0.000 1.117 108 I CA 1.101 62.432 61.300 0.052 0.000 1.404 108 I CB -0.534 37.493 38.000 0.045 0.000 1.071 108 I HN 0.286 nan 8.210 nan 0.000 0.419 109 N N 1.251 120.024 118.700 0.122 0.000 2.104 109 N HA -0.135 4.606 4.740 0.001 0.000 0.190 109 N C 1.931 177.536 175.510 0.158 0.000 1.024 109 N CA 1.638 54.768 53.050 0.134 0.000 0.853 109 N CB -0.768 37.803 38.487 0.140 0.000 1.008 109 N HN 0.426 nan 8.380 nan 0.000 0.424 110 G N 1.085 109.968 108.800 0.138 0.000 2.418 110 G HA2 -0.164 3.797 3.960 0.001 0.000 0.217 110 G HA3 -0.164 3.797 3.960 0.001 0.000 0.217 110 G C 1.667 176.687 174.900 0.201 0.000 1.158 110 G CA 0.479 45.666 45.100 0.145 0.000 0.771 110 G HN 0.280 nan 8.290 nan 0.000 0.545 111 I N 0.469 121.119 120.570 0.135 0.000 2.179 111 I HA -0.132 4.039 4.170 0.001 0.000 0.242 111 I C 2.754 178.938 176.117 0.112 0.000 1.088 111 I CA 1.049 62.416 61.300 0.112 0.000 1.357 111 I CB -0.188 37.851 38.000 0.064 0.000 1.051 111 I HN 0.084 nan 8.210 nan 0.000 0.409 112 E N 0.055 120.319 120.200 0.107 0.000 2.085 112 E HA -0.289 4.062 4.350 0.001 0.000 0.194 112 E C 1.816 178.469 176.600 0.088 0.000 0.994 112 E CA 1.550 57.997 56.400 0.078 0.000 0.801 112 E CB -0.407 29.339 29.700 0.077 0.000 0.743 112 E HN 0.631 nan 8.360 nan 0.000 0.453 113 W N 1.493 122.792 121.300 -0.002 0.000 2.335 113 W HA -0.227 4.434 4.660 0.001 0.000 0.311 113 W C 2.429 178.932 176.519 -0.027 0.000 1.213 113 W CA 2.529 59.869 57.345 -0.009 0.000 1.274 113 W CB -0.271 29.188 29.460 -0.001 0.000 1.148 113 W HN 0.063 nan 8.180 nan 0.000 0.498 114 A N 0.232 123.196 122.820 0.240 0.000 1.933 114 A HA -0.177 4.143 4.320 0.001 0.000 0.218 114 A C 1.922 179.412 177.584 -0.157 0.000 1.175 114 A CA 1.956 54.022 52.037 0.049 0.000 0.628 114 A CB -0.980 18.126 19.000 0.177 0.000 0.814 114 A HN 0.419 nan 8.150 nan 0.000 0.444 115 I N -0.248 120.260 120.570 -0.103 0.000 2.252 115 I HA -0.235 3.935 4.170 0.001 0.000 0.245 115 I C 2.870 178.877 176.117 -0.184 0.000 1.102 115 I CA 1.086 62.319 61.300 -0.112 0.000 1.385 115 I CB -0.310 37.654 38.000 -0.060 0.000 1.064 115 I HN 0.316 nan 8.210 nan 0.000 0.414 116 A N 0.305 122.982 122.820 -0.240 0.000 2.067 116 A HA -0.111 4.210 4.320 0.001 0.000 0.219 116 A C 1.786 179.142 177.584 -0.381 0.000 1.158 116 A CA 1.393 53.266 52.037 -0.273 0.000 0.661 116 A CB -0.443 18.400 19.000 -0.260 0.000 0.801 116 A HN 0.447 nan 8.150 nan 0.000 0.452 117 N N 0.067 118.423 118.700 -0.573 0.000 2.238 117 N HA 0.045 4.785 4.740 0.001 0.000 0.222 117 N C -0.773 174.479 175.510 -0.430 0.000 1.133 117 N CA 0.043 52.714 53.050 -0.632 0.000 0.854 117 N CB -0.171 37.563 38.487 -1.255 0.000 1.041 117 N HN 0.555 nan 8.380 nan 0.000 0.510 118 N N 0.968 119.488 118.700 -0.300 0.000 2.714 118 N HA -0.150 4.591 4.740 0.001 0.000 0.253 118 N C -0.472 174.918 175.510 -0.199 0.000 1.024 118 N CA 0.161 53.095 53.050 -0.193 0.000 0.726 118 N CB -0.481 37.920 38.487 -0.144 0.000 0.908 118 N HN 0.178 nan 8.380 nan 0.000 0.542 119 M N 0.382 119.853 119.600 -0.215 0.000 2.243 119 M HA 0.040 4.520 4.480 0.001 0.000 0.341 119 M C 1.373 177.634 176.300 -0.066 0.000 1.130 119 M CA 0.606 55.813 55.300 -0.156 0.000 1.162 119 M CB 0.368 32.907 32.600 -0.102 0.000 1.497 119 M HN 0.126 nan 8.290 nan 0.000 0.456 120 D N 1.003 121.387 120.400 -0.026 0.000 2.240 120 D HA 0.100 4.741 4.640 0.001 0.000 0.206 120 D C 0.055 176.373 176.300 0.030 0.000 0.963 120 D CA 1.011 55.017 54.000 0.010 0.000 0.863 120 D CB 0.731 41.548 40.800 0.029 0.000 0.973 120 D HN 0.279 nan 8.370 nan 0.000 0.501 121 V N 1.470 121.408 119.914 0.040 0.000 2.760 121 V HA 0.376 4.497 4.120 0.001 0.000 0.309 121 V C -0.384 175.748 176.094 0.063 0.000 1.077 121 V CA -0.727 61.606 62.300 0.055 0.000 0.910 121 V CB 2.963 34.827 31.823 0.067 0.000 1.008 121 V HN -0.102 nan 8.190 nan 0.000 0.424 122 I N 3.311 123.919 120.570 0.064 0.000 2.404 122 I HA 0.445 4.616 4.170 0.001 0.000 0.293 122 I C -0.407 175.755 176.117 0.076 0.000 0.992 122 I CA -0.446 60.900 61.300 0.076 0.000 1.149 122 I CB 1.956 39.999 38.000 0.071 0.000 1.315 122 I HN 0.696 nan 8.210 nan 0.000 0.446 123 N N 6.837 125.587 118.700 0.083 0.000 2.417 123 N HA 0.504 5.245 4.740 0.001 0.000 0.274 123 N C -1.216 174.342 175.510 0.081 0.000 0.987 123 N CA -0.471 52.625 53.050 0.077 0.000 0.912 123 N CB 1.093 39.623 38.487 0.073 0.000 1.177 123 N HN 0.489 nan 8.380 nan 0.000 0.490 124 M N 2.509 122.155 119.600 0.076 0.000 2.158 124 M HA 0.214 4.695 4.480 0.001 0.000 0.326 124 M C -0.389 175.963 176.300 0.087 0.000 1.014 124 M CA -0.407 54.939 55.300 0.077 0.000 0.961 124 M CB 1.228 33.864 32.600 0.060 0.000 1.327 124 M HN 0.426 nan 8.290 nan 0.000 0.393 125 S N 4.214 119.985 115.700 0.119 0.000 4.069 125 S HA 0.396 4.867 4.470 0.001 0.000 0.192 125 S C -0.429 174.279 174.600 0.181 0.000 1.441 125 S CA -0.418 57.875 58.200 0.156 0.000 0.994 125 S CB -0.917 62.391 63.200 0.179 0.000 1.456 125 S HN 0.552 nan 8.310 nan 0.000 0.458 126 L N -2.271 119.009 121.223 0.094 0.000 2.720 126 L HA 1.075 5.415 4.340 0.001 0.000 0.261 126 L C -0.482 176.406 176.870 0.030 0.000 1.046 126 L CA -0.766 54.101 54.840 0.046 0.000 0.886 126 L CB 1.021 43.099 42.059 0.031 0.000 1.493 126 L HN 0.119 nan 8.230 nan 0.000 0.407 127 G N -1.660 107.155 108.800 0.025 0.000 2.519 127 G HA2 0.685 4.645 3.960 0.001 0.000 0.292 127 G HA3 0.685 4.645 3.960 0.001 0.000 0.292 127 G C -1.438 173.514 174.900 0.086 0.000 1.507 127 G CA -0.064 45.063 45.100 0.046 0.000 0.806 127 G HN 1.154 nan 8.290 nan 0.000 0.523 128 G N -0.664 108.233 108.800 0.162 0.000 2.680 128 G HA2 0.792 4.753 3.960 0.001 0.000 0.290 128 G HA3 0.792 4.753 3.960 0.001 0.000 0.290 128 G C -1.807 173.227 174.900 0.223 0.000 1.355 128 G CA -1.058 44.165 45.100 0.204 0.000 0.903 128 G HN 0.436 nan 8.290 nan 0.000 0.474 129 P HA 0.058 nan 4.420 nan 0.000 0.236 129 P C 0.549 177.966 177.300 0.195 0.000 1.177 129 P CA 0.556 63.747 63.100 0.151 0.000 0.773 129 P CB 0.424 32.160 31.700 0.060 0.000 0.878 130 S N -1.577 114.164 115.700 0.069 0.000 2.570 130 S HA 0.746 5.217 4.470 0.001 0.000 0.286 130 S C 0.091 174.398 174.600 -0.489 0.000 1.099 130 S CA -0.598 57.460 58.200 -0.235 0.000 0.913 130 S CB 2.121 65.205 63.200 -0.194 0.000 1.085 130 S HN 0.102 nan 8.310 nan 0.000 0.480 131 G N 0.417 108.623 108.800 -0.990 0.000 2.753 131 G HA2 0.777 4.738 3.960 0.001 0.000 0.285 131 G HA3 0.777 4.738 3.960 0.001 0.000 0.285 131 G C -0.561 174.267 174.900 -0.121 0.000 1.344 131 G CA -0.450 44.246 45.100 -0.673 0.000 1.050 131 G HN 1.759 nan 8.290 nan 0.000 0.532 132 S N -2.843 112.902 115.700 0.076 0.000 2.565 132 S HA 0.580 5.051 4.470 0.001 0.000 0.269 132 S C 0.826 175.469 174.600 0.071 0.000 1.153 132 S CA 0.383 58.624 58.200 0.069 0.000 0.835 132 S CB 1.291 64.558 63.200 0.111 0.000 1.122 132 S HN 1.606 nan 8.310 nan 0.000 0.462 133 A N 1.520 124.358 122.820 0.029 0.000 1.940 133 A HA 0.224 4.544 4.320 0.001 0.000 0.219 133 A C 2.242 179.817 177.584 -0.015 0.000 1.176 133 A CA 2.112 54.149 52.037 -0.001 0.000 0.631 133 A CB -1.481 17.518 19.000 -0.002 0.000 0.814 133 A HN 1.633 nan 8.150 nan 0.000 0.446 134 A N -0.834 121.995 122.820 0.015 0.000 1.968 134 A HA 0.090 4.411 4.320 0.001 0.000 0.217 134 A C 2.091 179.678 177.584 0.005 0.000 1.169 134 A CA 1.517 53.562 52.037 0.013 0.000 0.638 134 A CB -0.472 18.550 19.000 0.036 0.000 0.812 134 A HN 0.635 nan 8.150 nan 0.000 0.446 135 L N -0.042 121.203 121.223 0.037 0.000 2.056 135 L HA -0.048 4.293 4.340 0.001 0.000 0.207 135 L C 2.255 179.083 176.870 -0.070 0.000 1.078 135 L CA 2.530 57.392 54.840 0.036 0.000 0.749 135 L CB -0.488 41.648 42.059 0.129 0.000 0.901 135 L HN 0.418 nan 8.230 nan 0.000 0.433 136 K N -0.635 119.623 120.400 -0.237 0.000 2.057 136 K HA -0.146 4.175 4.320 0.001 0.000 0.207 136 K C 1.979 178.383 176.600 -0.326 0.000 1.049 136 K CA 1.280 57.164 56.287 -0.670 0.000 0.931 136 K CB -0.224 31.805 32.500 -0.784 0.000 0.714 136 K HN 0.442 nan 8.250 nan 0.000 0.440 137 A N 0.894 123.612 122.820 -0.171 0.000 1.933 137 A HA -0.080 4.241 4.320 0.001 0.000 0.218 137 A C 2.287 179.825 177.584 -0.077 0.000 1.175 137 A CA 1.768 53.743 52.037 -0.103 0.000 0.628 137 A CB -0.709 18.256 19.000 -0.058 0.000 0.814 137 A HN 0.478 nan 8.150 nan 0.000 0.444 138 A N -0.048 122.735 122.820 -0.061 0.000 1.873 138 A HA 0.025 4.346 4.320 0.001 0.000 0.215 138 A C 2.329 179.897 177.584 -0.027 0.000 1.186 138 A CA 2.079 54.099 52.037 -0.028 0.000 0.616 138 A CB -1.198 17.801 19.000 -0.003 0.000 0.823 138 A HN 1.134 nan 8.150 nan 0.000 0.442 139 V N -1.846 118.042 119.914 -0.043 0.000 2.515 139 V HA -0.163 3.958 4.120 0.001 0.000 0.250 139 V C 1.705 177.779 176.094 -0.033 0.000 1.058 139 V CA 2.341 64.632 62.300 -0.015 0.000 1.064 139 V CB -0.919 30.922 31.823 0.031 0.000 0.675 139 V HN 0.354 nan 8.190 nan 0.000 0.461 140 D N 0.861 121.215 120.400 -0.076 0.000 2.117 140 D HA -0.145 4.496 4.640 0.001 0.000 0.198 140 D C 2.114 178.391 176.300 -0.039 0.000 0.982 140 D CA 2.005 55.967 54.000 -0.063 0.000 0.828 140 D CB -0.247 40.498 40.800 -0.090 0.000 0.967 140 D HN 0.606 nan 8.370 nan 0.000 0.464 141 K N 0.634 121.011 120.400 -0.038 0.000 2.097 141 K HA -0.078 4.243 4.320 0.001 0.000 0.206 141 K C 1.970 178.557 176.600 -0.021 0.000 1.049 141 K CA 1.162 57.433 56.287 -0.028 0.000 0.933 141 K CB -0.001 32.484 32.500 -0.026 0.000 0.717 141 K HN 0.020 nan 8.250 nan 0.000 0.442 142 A N 0.698 123.509 122.820 -0.015 0.000 1.865 142 A HA -0.129 4.192 4.320 0.001 0.000 0.217 142 A C 2.237 179.817 177.584 -0.005 0.000 1.191 142 A CA 1.834 53.866 52.037 -0.008 0.000 0.623 142 A CB -0.773 18.230 19.000 0.005 0.000 0.826 142 A HN 0.169 nan 8.150 nan 0.000 0.444 143 V N -0.132 119.781 119.914 -0.003 0.000 2.343 143 V HA -0.221 3.900 4.120 0.001 0.000 0.247 143 V C 2.979 179.070 176.094 -0.005 0.000 1.051 143 V CA 1.836 64.136 62.300 0.001 0.000 1.036 143 V CB -1.214 30.611 31.823 0.004 0.000 0.654 143 V HN 0.613 nan 8.190 nan 0.000 0.451 144 A N -0.699 122.114 122.820 -0.012 0.000 2.125 144 A HA -0.136 4.185 4.320 0.001 0.000 0.219 144 A C 2.270 179.847 177.584 -0.013 0.000 1.156 144 A CA 1.851 53.880 52.037 -0.013 0.000 0.671 144 A CB -0.366 18.623 19.000 -0.018 0.000 0.794 144 A HN 0.508 nan 8.150 nan 0.000 0.459 145 S N -1.819 113.873 115.700 -0.014 0.000 2.556 145 S HA 0.387 4.857 4.470 0.001 0.000 0.216 145 S C 1.260 175.853 174.600 -0.011 0.000 0.970 145 S CA 0.641 58.831 58.200 -0.017 0.000 0.912 145 S CB 0.285 63.470 63.200 -0.026 0.000 0.790 145 S HN 1.555 nan 8.310 nan 0.000 0.504 146 G N 1.143 109.941 108.800 -0.003 0.000 2.131 146 G HA2 -0.219 3.742 3.960 0.001 0.000 0.223 146 G HA3 -0.219 3.742 3.960 0.001 0.000 0.223 146 G C 0.020 174.928 174.900 0.013 0.000 0.990 146 G CA -0.116 44.988 45.100 0.007 0.000 0.671 146 G HN 0.380 nan 8.290 nan 0.000 0.521 147 V N 0.807 120.726 119.914 0.008 0.000 2.607 147 V HA 0.494 4.615 4.120 0.001 0.000 0.289 147 V C 1.030 177.140 176.094 0.027 0.000 1.053 147 V CA -0.641 61.667 62.300 0.014 0.000 0.996 147 V CB 1.870 33.696 31.823 0.005 0.000 0.995 147 V HN 0.250 nan 8.190 nan 0.000 0.476 148 V N 5.714 125.651 119.914 0.039 0.000 2.408 148 V HA 0.241 4.362 4.120 0.001 0.000 0.267 148 V C 0.036 176.159 176.094 0.048 0.000 1.047 148 V CA -0.259 62.069 62.300 0.047 0.000 0.937 148 V CB 1.219 33.078 31.823 0.060 0.000 0.999 148 V HN 0.599 nan 8.190 nan 0.000 0.472 149 V N 6.390 126.332 119.914 0.047 0.000 2.370 149 V HA 0.504 4.625 4.120 0.001 0.000 0.283 149 V C -0.057 176.070 176.094 0.055 0.000 1.023 149 V CA -0.455 61.877 62.300 0.052 0.000 0.857 149 V CB 1.703 33.556 31.823 0.051 0.000 0.985 149 V HN 0.604 nan 8.190 nan 0.000 0.443 150 V N 3.502 123.451 119.914 0.058 0.000 2.680 150 V HA 0.976 5.097 4.120 0.001 0.000 0.309 150 V C 0.111 176.240 176.094 0.058 0.000 1.052 150 V CA -0.427 61.907 62.300 0.057 0.000 0.908 150 V CB 1.842 33.703 31.823 0.063 0.000 1.001 150 V HN 1.055 nan 8.190 nan 0.000 0.431 151 A N 2.506 125.356 122.820 0.050 0.000 2.572 151 A HA 0.918 5.239 4.320 0.001 0.000 0.295 151 A C -0.276 177.332 177.584 0.041 0.000 1.072 151 A CA -0.242 51.824 52.037 0.048 0.000 0.691 151 A CB 1.527 20.550 19.000 0.038 0.000 1.291 151 A HN 1.592 nan 8.150 nan 0.000 0.404 152 A N 0.486 123.338 122.820 0.053 0.000 2.498 152 A HA 0.509 4.830 4.320 0.001 0.000 0.239 152 A C 1.369 178.963 177.584 0.017 0.000 1.068 152 A CA 0.483 52.552 52.037 0.053 0.000 0.766 152 A CB -0.051 18.994 19.000 0.076 0.000 1.003 152 A HN 2.210 nan 8.150 nan 0.000 0.497 153 A N 2.055 124.880 122.820 0.007 0.000 1.968 153 A HA 0.467 4.788 4.320 0.001 0.000 0.217 153 A C 1.442 179.003 177.584 -0.037 0.000 1.169 153 A CA 1.650 53.662 52.037 -0.041 0.000 0.638 153 A CB -0.741 18.222 19.000 -0.061 0.000 0.812 153 A HN 2.805 nan 8.150 nan 0.000 0.446 154 G N -1.753 107.055 108.800 0.013 0.000 2.392 154 G HA2 0.096 4.057 3.960 0.001 0.000 0.677 154 G HA3 0.096 4.057 3.960 0.001 0.000 0.677 154 G C -0.928 174.020 174.900 0.081 0.000 1.334 154 G CA -0.238 44.877 45.100 0.025 0.000 0.961 154 G HN 0.184 nan 8.290 nan 0.000 0.616 155 N N 0.363 119.113 118.700 0.083 0.000 2.480 155 N HA 0.192 4.933 4.740 0.001 0.000 0.281 155 N C 0.515 176.100 175.510 0.125 0.000 1.381 155 N CA -0.237 52.910 53.050 0.162 0.000 0.903 155 N CB 1.120 39.635 38.487 0.046 0.000 1.274 155 N HN 0.553 nan 8.380 nan 0.000 0.505 156 E N 0.073 120.322 120.200 0.082 0.000 2.474 156 E HA 0.170 4.521 4.350 0.001 0.000 0.195 156 E C 1.353 177.992 176.600 0.065 0.000 1.039 156 E CA -0.157 56.276 56.400 0.057 0.000 0.881 156 E CB 0.473 30.187 29.700 0.024 0.000 0.970 156 E HN 0.427 nan 8.360 nan 0.000 0.486 157 G N 1.928 110.776 108.800 0.080 0.000 2.564 157 G HA2 -0.327 3.634 3.960 0.001 0.000 0.273 157 G HA3 -0.327 3.634 3.960 0.001 0.000 0.273 157 G C 0.345 175.285 174.900 0.068 0.000 1.242 157 G CA 0.468 45.611 45.100 0.072 0.000 0.951 157 G HN 0.347 nan 8.290 nan 0.000 0.564 158 T N -3.097 111.516 114.554 0.098 0.000 2.934 158 T HA 0.665 5.016 4.350 0.001 0.000 0.283 158 T C 0.211 174.972 174.700 0.101 0.000 1.005 158 T CA 0.610 62.793 62.100 0.139 0.000 1.041 158 T CB 1.965 70.954 68.868 0.202 0.000 1.042 158 T HN 1.923 nan 8.240 nan 0.000 0.505 159 S N 1.039 116.806 115.700 0.112 0.000 2.386 159 S HA 0.552 5.023 4.470 0.001 0.000 0.152 159 S C 0.843 175.494 174.600 0.085 0.000 1.511 159 S CA 0.321 58.569 58.200 0.080 0.000 1.246 159 S CB -0.770 62.464 63.200 0.057 0.000 1.338 159 S HN 1.812 nan 8.310 nan 0.000 0.409 160 G N 3.088 111.935 108.800 0.079 0.000 2.687 160 G HA2 -0.333 3.628 3.960 0.001 0.000 0.303 160 G HA3 -0.333 3.628 3.960 0.001 0.000 0.303 160 G C 0.746 175.680 174.900 0.056 0.000 1.209 160 G CA 0.959 46.093 45.100 0.056 0.000 0.968 160 G HN 1.867 nan 8.290 nan 0.000 0.549 161 S N -0.791 114.937 115.700 0.047 0.000 2.900 161 S HA 0.664 5.135 4.470 0.001 0.000 0.253 161 S C 0.404 175.079 174.600 0.125 0.000 1.029 161 S CA 1.008 59.211 58.200 0.004 0.000 1.096 161 S CB 0.773 63.943 63.200 -0.051 0.000 1.067 161 S HN 1.000 nan 8.310 nan 0.000 0.610 162 S N 2.054 117.852 115.700 0.163 0.000 2.646 162 S HA 0.609 5.080 4.470 0.001 0.000 0.276 162 S C 0.096 174.805 174.600 0.181 0.000 1.222 162 S CA -0.440 57.853 58.200 0.155 0.000 1.014 162 S CB 1.552 64.799 63.200 0.077 0.000 0.991 162 S HN 0.492 nan 8.310 nan 0.000 0.533 163 S N 0.863 116.594 115.700 0.052 0.000 2.564 163 S HA 0.262 4.733 4.470 0.001 0.000 0.278 163 S C 0.876 175.407 174.600 -0.115 0.000 1.333 163 S CA -0.176 57.932 58.200 -0.154 0.000 1.048 163 S CB 0.267 63.355 63.200 -0.186 0.000 0.900 163 S HN 0.848 nan 8.310 nan 0.000 0.505 164 T N 1.249 115.707 114.554 -0.160 0.000 3.200 164 T HA 0.294 4.644 4.350 0.001 0.000 0.284 164 T C -0.018 174.600 174.700 -0.137 0.000 1.009 164 T CA -0.380 61.659 62.100 -0.102 0.000 0.907 164 T CB -0.251 68.588 68.868 -0.047 0.000 1.120 164 T HN 0.323 nan 8.240 nan 0.000 0.534 165 V N 2.270 122.057 119.914 -0.212 0.000 2.572 165 V HA 0.580 4.701 4.120 0.001 0.000 0.291 165 V C 1.378 177.316 176.094 -0.260 0.000 1.039 165 V CA -0.122 62.041 62.300 -0.228 0.000 1.055 165 V CB 0.764 32.417 31.823 -0.284 0.000 0.969 165 V HN 0.653 nan 8.190 nan 0.000 0.482 166 G N 3.301 111.986 108.800 -0.193 0.000 2.557 166 G HA2 0.440 4.401 3.960 0.001 0.000 0.292 166 G HA3 0.440 4.401 3.960 0.001 0.000 0.292 166 G C -1.207 173.510 174.900 -0.306 0.000 1.237 166 G CA -0.401 44.610 45.100 -0.148 0.000 0.978 166 G HN 0.531 nan 8.290 nan 0.000 0.498 167 Y N -0.136 120.091 120.300 -0.121 0.000 2.334 167 Y HA 0.346 4.897 4.550 0.002 0.000 0.328 167 Y C -1.142 174.701 175.900 -0.095 0.000 1.130 167 Y CA -1.917 56.070 58.100 -0.188 0.000 1.163 167 Y CB 2.488 40.851 38.460 -0.160 0.000 1.207 167 Y HN 0.318 nan 8.280 nan 0.000 0.471 168 P HA 0.063 nan 4.420 nan 0.000 0.257 168 P C 1.081 178.358 177.300 -0.039 0.000 1.281 168 P CA 0.532 63.690 63.100 0.096 0.000 0.826 168 P CB 0.249 32.084 31.700 0.225 0.000 1.237 169 G N 1.238 109.973 108.800 -0.109 0.000 2.448 169 G HA2 -0.242 3.719 3.960 0.001 0.000 0.219 169 G HA3 -0.242 3.719 3.960 0.001 0.000 0.219 169 G C 1.624 176.398 174.900 -0.210 0.000 1.127 169 G CA 0.380 45.411 45.100 -0.114 0.000 0.766 169 G HN 0.282 nan 8.290 nan 0.000 0.552 170 K N -0.786 119.346 120.400 -0.446 0.000 2.283 170 K HA -0.009 4.312 4.320 0.001 0.000 0.202 170 K C -0.068 176.331 176.600 -0.335 0.000 1.048 170 K CA -0.008 55.951 56.287 -0.547 0.000 0.948 170 K CB -0.121 31.734 32.500 -1.075 0.000 0.742 170 K HN 0.319 nan 8.250 nan 0.000 0.458 171 Y N 0.825 121.074 120.300 -0.084 0.000 2.346 171 Y HA 0.075 4.626 4.550 0.001 0.000 0.330 171 Y C -1.552 174.336 175.900 -0.020 0.000 1.178 171 Y CA -2.637 55.460 58.100 -0.005 0.000 1.331 171 Y CB 0.327 38.818 38.460 0.051 0.000 1.253 171 Y HN 0.032 nan 8.280 nan 0.000 0.529 172 P HA -0.186 nan 4.420 nan 0.000 0.218 172 P C 1.296 178.634 177.300 0.064 0.000 1.148 172 P CA 2.145 65.292 63.100 0.077 0.000 0.822 172 P CB 0.129 31.866 31.700 0.062 0.000 0.784 173 S N -2.031 113.716 115.700 0.079 0.000 2.453 173 S HA 0.006 4.477 4.470 0.001 0.000 0.231 173 S C 0.882 175.515 174.600 0.056 0.000 1.005 173 S CA 0.269 58.499 58.200 0.050 0.000 0.949 173 S CB -0.995 62.221 63.200 0.028 0.000 0.774 173 S HN -0.100 nan 8.310 nan 0.000 0.510 174 V N 2.458 122.420 119.914 0.081 0.000 2.481 174 V HA 0.386 4.507 4.120 0.001 0.000 0.286 174 V C 0.098 176.216 176.094 0.040 0.000 1.042 174 V CA -0.935 61.406 62.300 0.068 0.000 0.928 174 V CB 1.371 33.253 31.823 0.099 0.000 0.986 174 V HN 0.387 nan 8.190 nan 0.000 0.462 175 I N 4.172 124.763 120.570 0.035 0.000 2.436 175 I HA 0.363 4.534 4.170 0.001 0.000 0.289 175 I C 0.705 176.832 176.117 0.017 0.000 1.083 175 I CA 0.239 61.554 61.300 0.025 0.000 1.372 175 I CB 0.814 38.835 38.000 0.035 0.000 1.408 175 I HN 0.714 nan 8.210 nan 0.000 0.516 176 A N 7.288 130.104 122.820 -0.006 0.000 2.274 176 A HA 0.669 4.990 4.320 0.001 0.000 0.309 176 A C -0.407 177.169 177.584 -0.013 0.000 1.226 176 A CA -0.437 51.586 52.037 -0.023 0.000 0.853 176 A CB 0.786 19.745 19.000 -0.069 0.000 1.146 176 A HN 0.482 nan 8.150 nan 0.000 0.518 177 V N 2.721 122.639 119.914 0.006 0.000 2.448 177 V HA 0.670 4.791 4.120 0.001 0.000 0.295 177 V C 0.904 177.010 176.094 0.021 0.000 1.025 177 V CA -0.113 62.201 62.300 0.023 0.000 0.859 177 V CB 1.301 33.155 31.823 0.052 0.000 0.988 177 V HN 1.106 nan 8.190 nan 0.000 0.431 178 G N 2.621 111.424 108.800 0.006 0.000 2.531 178 G HA2 0.750 4.711 3.960 0.001 0.000 0.313 178 G HA3 0.750 4.711 3.960 0.001 0.000 0.313 178 G C -0.608 174.302 174.900 0.017 0.000 1.238 178 G CA -0.338 44.758 45.100 -0.007 0.000 0.994 178 G HN 1.099 nan 8.290 nan 0.000 0.493 179 A N -0.702 122.114 122.820 -0.006 0.000 2.342 179 A HA 0.739 5.060 4.320 0.001 0.000 0.323 179 A C -0.038 177.521 177.584 -0.042 0.000 1.125 179 A CA -0.459 51.591 52.037 0.022 0.000 0.785 179 A CB 1.355 20.425 19.000 0.117 0.000 1.221 179 A HN 1.759 nan 8.150 nan 0.000 0.463 180 V N 0.019 119.946 119.914 0.022 0.000 3.103 180 V HA 0.822 4.943 4.120 0.001 0.000 0.318 180 V C -0.304 175.846 176.094 0.094 0.000 1.114 180 V CA -0.770 61.557 62.300 0.046 0.000 1.020 180 V CB 1.634 33.520 31.823 0.105 0.000 1.085 180 V HN 0.943 nan 8.190 nan 0.000 0.446 181 D N 0.445 120.897 120.400 0.088 0.000 2.466 181 D HA 0.297 4.938 4.640 0.001 0.000 0.262 181 D C 1.326 177.684 176.300 0.097 0.000 1.177 181 D CA 0.085 54.151 54.000 0.111 0.000 1.035 181 D CB 0.979 41.804 40.800 0.042 0.000 1.105 181 D HN 0.759 nan 8.370 nan 0.000 0.551 182 S N -1.139 114.515 115.700 -0.076 0.000 2.469 182 S HA -0.178 4.293 4.470 0.001 0.000 0.238 182 S C 1.550 176.114 174.600 -0.059 0.000 0.998 182 S CA 0.990 59.083 58.200 -0.178 0.000 0.957 182 S CB -0.932 61.863 63.200 -0.675 0.000 0.764 182 S HN 0.566 nan 8.310 nan 0.000 0.514 183 S N 1.142 116.819 115.700 -0.037 0.000 2.575 183 S HA 0.208 4.679 4.470 0.001 0.000 0.215 183 S C 0.470 175.080 174.600 0.016 0.000 0.966 183 S CA -0.004 58.187 58.200 -0.014 0.000 0.911 183 S CB -0.549 62.639 63.200 -0.020 0.000 0.780 183 S HN 0.438 nan 8.310 nan 0.000 0.514 184 N N 0.330 119.057 118.700 0.044 0.000 2.850 184 N HA -0.150 4.590 4.740 0.001 0.000 0.249 184 N C -0.336 175.246 175.510 0.120 0.000 1.060 184 N CA 1.282 54.375 53.050 0.071 0.000 0.825 184 N CB -1.449 37.059 38.487 0.035 0.000 1.132 184 N HN 0.688 nan 8.380 nan 0.000 0.564 185 Q N 1.350 121.212 119.800 0.103 0.000 2.259 185 Q HA 0.310 4.651 4.340 0.001 0.000 0.249 185 Q C 0.253 176.324 176.000 0.119 0.000 0.914 185 Q CA -0.457 55.431 55.803 0.141 0.000 0.904 185 Q CB 0.804 29.577 28.738 0.058 0.000 1.213 185 Q HN 0.280 nan 8.270 nan 0.000 0.428 186 R N 2.402 122.974 120.500 0.121 0.000 2.522 186 R HA 0.325 4.665 4.340 0.001 0.000 0.284 186 R C -0.802 175.378 176.300 -0.200 0.000 1.032 186 R CA 0.265 56.263 56.100 -0.169 0.000 1.049 186 R CB 0.202 30.191 30.300 -0.520 0.000 0.956 186 R HN 0.720 nan 8.270 nan 0.000 0.422 187 A N 3.343 125.966 122.820 -0.329 0.000 2.425 187 A HA 0.105 4.426 4.320 0.001 0.000 0.249 187 A C 1.307 178.531 177.584 -0.601 0.000 1.084 187 A CA 0.168 51.864 52.037 -0.568 0.000 0.781 187 A CB 0.522 18.886 19.000 -1.061 0.000 1.019 187 A HN 1.023 nan 8.150 nan 0.000 0.490 188 S N 1.598 117.054 115.700 -0.407 0.000 2.419 188 S HA -0.219 4.252 4.470 0.001 0.000 0.235 188 S C 1.248 175.763 174.600 -0.141 0.000 1.019 188 S CA 1.822 59.910 58.200 -0.188 0.000 0.982 188 S CB -0.786 62.387 63.200 -0.045 0.000 0.789 188 S HN 1.053 nan 8.310 nan 0.000 0.490 189 F N 1.649 121.608 119.950 0.015 0.000 2.710 189 F HA 0.451 4.979 4.527 0.002 0.000 0.298 189 F C 1.037 176.838 175.800 0.001 0.000 1.137 189 F CA -0.453 57.554 58.000 0.011 0.000 1.444 189 F CB -0.977 38.031 39.000 0.012 0.000 1.111 189 F HN 0.078 nan 8.300 nan 0.000 0.580 190 S N 1.398 116.950 115.700 -0.247 0.000 2.525 190 S HA 0.134 4.605 4.470 0.001 0.000 0.285 190 S C 0.577 175.157 174.600 -0.033 0.000 1.283 190 S CA -0.413 57.743 58.200 -0.073 0.000 1.072 190 S CB -0.024 63.044 63.200 -0.221 0.000 0.867 190 S HN 0.376 nan 8.310 nan 0.000 0.492 191 S N 2.550 118.246 115.700 -0.006 0.000 2.576 191 S HA 0.377 4.847 4.470 0.001 0.000 0.272 191 S C 0.037 174.536 174.600 -0.169 0.000 1.352 191 S CA -0.228 57.931 58.200 -0.069 0.000 1.021 191 S CB 0.719 63.874 63.200 -0.074 0.000 0.887 191 S HN 0.888 nan 8.310 nan 0.000 0.542 192 V N -1.507 118.248 119.914 -0.266 0.000 3.078 192 V HA 1.091 5.212 4.120 0.001 0.000 0.311 192 V C -0.007 175.580 176.094 -0.845 0.000 1.138 192 V CA -0.071 61.910 62.300 -0.532 0.000 1.007 192 V CB 1.334 32.854 31.823 -0.504 0.000 1.045 192 V HN 1.282 nan 8.190 nan 0.000 0.432 193 G N 1.758 109.693 108.800 -1.442 0.000 2.361 193 G HA2 0.369 4.330 3.960 0.001 0.000 0.305 193 G HA3 0.369 4.330 3.960 0.001 0.000 0.305 193 G C -3.066 171.309 174.900 -0.875 0.000 1.367 193 G CA 0.085 44.298 45.100 -1.478 0.000 0.951 193 G HN 0.572 nan 8.290 nan 0.000 0.615 194 P HA 0.096 nan 4.420 nan 0.000 0.225 194 P C 1.130 178.338 177.300 -0.152 0.000 1.156 194 P CA 1.128 64.132 63.100 -0.159 0.000 0.787 194 P CB 0.215 31.896 31.700 -0.032 0.000 0.802 195 E N -0.884 119.191 120.200 -0.208 0.000 2.481 195 E HA 0.015 4.366 4.350 0.001 0.000 0.195 195 E C 0.541 177.046 176.600 -0.159 0.000 1.047 195 E CA -0.076 56.225 56.400 -0.166 0.000 0.867 195 E CB -0.576 29.003 29.700 -0.202 0.000 0.858 195 E HN 0.138 nan 8.360 nan 0.000 0.513 196 L N 1.427 122.530 121.223 -0.200 0.000 2.462 196 L HA 0.019 4.360 4.340 0.001 0.000 0.272 196 L C 0.381 177.203 176.870 -0.080 0.000 1.166 196 L CA 0.657 55.407 54.840 -0.150 0.000 0.880 196 L CB 0.623 42.554 42.059 -0.213 0.000 1.142 196 L HN -0.065 nan 8.230 nan 0.000 0.473 197 D N 3.594 123.968 120.400 -0.045 0.000 2.652 197 D HA 0.128 4.769 4.640 0.001 0.000 0.261 197 D C 0.126 176.432 176.300 0.010 0.000 1.024 197 D CA 1.323 55.316 54.000 -0.013 0.000 0.958 197 D CB 0.403 41.200 40.800 -0.006 0.000 1.113 197 D HN 0.418 nan 8.370 nan 0.000 0.471 198 V N -2.168 117.756 119.914 0.017 0.000 3.182 198 V HA 0.630 4.750 4.120 0.001 0.000 0.308 198 V C -1.098 175.021 176.094 0.042 0.000 1.240 198 V CA -1.009 61.314 62.300 0.039 0.000 1.063 198 V CB 2.726 34.573 31.823 0.040 0.000 1.076 198 V HN -0.136 nan 8.190 nan 0.000 0.446 199 M N 1.534 121.169 119.600 0.060 0.000 2.664 199 M HA 0.959 5.440 4.480 0.001 0.000 0.314 199 M C -0.187 176.135 176.300 0.036 0.000 1.200 199 M CA -0.372 54.962 55.300 0.056 0.000 0.916 199 M CB 1.696 34.359 32.600 0.105 0.000 1.717 199 M HN 1.343 nan 8.290 nan 0.000 0.470 200 A N 1.821 124.648 122.820 0.011 0.000 2.609 200 A HA 0.895 5.216 4.320 0.001 0.000 0.291 200 A C -2.894 174.616 177.584 -0.124 0.000 1.096 200 A CA -1.402 50.592 52.037 -0.072 0.000 0.684 200 A CB 1.321 20.294 19.000 -0.045 0.000 1.282 200 A HN 0.495 nan 8.150 nan 0.000 0.412 201 P HA 0.309 nan 4.420 nan 0.000 0.265 201 P C 0.663 177.897 177.300 -0.109 0.000 1.193 201 P CA 0.882 63.858 63.100 -0.208 0.000 0.765 201 P CB 0.769 32.198 31.700 -0.451 0.000 0.823 202 G N 1.358 110.225 108.800 0.113 0.000 4.399 202 G HA2 0.250 4.211 3.960 0.001 0.000 0.268 202 G HA3 0.250 4.211 3.960 0.001 0.000 0.268 202 G C -0.699 174.407 174.900 0.344 0.000 1.038 202 G CA 0.054 45.292 45.100 0.230 0.000 0.811 202 G HN 0.389 nan 8.290 nan 0.000 0.408 203 V N 0.748 120.872 119.914 0.349 0.000 2.448 203 V HA 0.617 4.738 4.120 0.001 0.000 0.295 203 V C 0.970 177.289 176.094 0.375 0.000 1.025 203 V CA -0.203 62.318 62.300 0.368 0.000 0.859 203 V CB 1.333 33.338 31.823 0.303 0.000 0.988 203 V HN 0.402 nan 8.190 nan 0.000 0.431 204 S N 4.347 120.227 115.700 0.301 0.000 3.628 204 S HA -0.135 4.336 4.470 0.001 0.000 0.373 204 S C -0.027 174.767 174.600 0.324 0.000 0.968 204 S CA -0.036 58.330 58.200 0.277 0.000 1.215 204 S CB -0.951 62.392 63.200 0.237 0.000 0.912 204 S HN 0.472 nan 8.310 nan 0.000 0.495 205 I N 2.532 123.274 120.570 0.287 0.000 2.337 205 I HA 0.263 4.434 4.170 0.001 0.000 0.291 205 I C 0.710 176.975 176.117 0.247 0.000 1.046 205 I CA 0.119 61.553 61.300 0.224 0.000 1.324 205 I CB 0.964 39.121 38.000 0.263 0.000 1.409 205 I HN 0.525 nan 8.210 nan 0.000 0.494 206 Q N 4.995 124.877 119.800 0.136 0.000 2.288 206 Q HA 0.478 4.818 4.340 0.001 0.000 0.254 206 Q C -0.390 175.571 176.000 -0.066 0.000 0.932 206 Q CA 0.336 56.196 55.803 0.096 0.000 0.902 206 Q CB 1.175 29.957 28.738 0.074 0.000 1.203 206 Q HN 0.770 nan 8.270 nan 0.000 0.415 207 S N 1.177 116.780 115.700 -0.161 0.000 2.755 207 S HA 0.552 5.023 4.470 0.001 0.000 0.286 207 S C -1.339 173.152 174.600 -0.182 0.000 1.207 207 S CA -0.252 57.723 58.200 -0.376 0.000 0.892 207 S CB 0.506 63.096 63.200 -1.016 0.000 1.240 207 S HN 0.787 nan 8.310 nan 0.000 0.525 208 T N 1.367 115.748 114.554 -0.288 0.000 2.907 208 T HA 0.654 5.005 4.350 0.001 0.000 0.298 208 T C -0.235 174.313 174.700 -0.253 0.000 1.017 208 T CA -0.351 61.502 62.100 -0.412 0.000 1.118 208 T CB -0.010 68.417 68.868 -0.736 0.000 0.948 208 T HN 0.463 nan 8.240 nan 0.000 0.531 209 L N 2.822 123.932 121.223 -0.189 0.000 2.354 209 L HA 0.537 4.878 4.340 0.001 0.000 0.264 209 L C -2.486 174.416 176.870 0.054 0.000 1.008 209 L CA -3.139 51.681 54.840 -0.033 0.000 0.819 209 L CB 2.411 44.451 42.059 -0.031 0.000 1.339 209 L HN 0.402 nan 8.230 nan 0.000 0.420 210 P HA 0.065 nan 4.420 nan 0.000 0.267 210 P C 0.330 177.638 177.300 0.013 0.000 1.200 210 P CA 0.478 63.620 63.100 0.071 0.000 0.772 210 P CB 0.473 32.208 31.700 0.057 0.000 0.855 211 G N 2.211 110.993 108.800 -0.030 0.000 2.289 211 G HA2 -0.300 3.661 3.960 0.001 0.000 0.280 211 G HA3 -0.300 3.661 3.960 0.001 0.000 0.280 211 G C 0.373 175.165 174.900 -0.180 0.000 1.089 211 G CA 0.147 45.194 45.100 -0.088 0.000 0.939 211 G HN 0.782 nan 8.290 nan 0.000 0.499 212 N N -1.430 117.032 118.700 -0.396 0.000 2.714 212 N HA -0.178 4.563 4.740 0.001 0.000 0.253 212 N C 0.246 175.528 175.510 -0.380 0.000 1.024 212 N CA 2.112 54.764 53.050 -0.663 0.000 0.726 212 N CB -0.731 37.527 38.487 -0.382 0.000 0.908 212 N HN 0.992 nan 8.380 nan 0.000 0.542 213 K N 0.093 120.301 120.400 -0.320 0.000 2.378 213 K HA 0.620 4.941 4.320 0.001 0.000 0.244 213 K C -0.959 175.345 176.600 -0.494 0.000 1.039 213 K CA -0.604 55.552 56.287 -0.218 0.000 0.863 213 K CB 1.254 33.710 32.500 -0.073 0.000 1.326 213 K HN 0.112 nan 8.250 nan 0.000 0.460 214 Y N -1.261 119.081 120.300 0.070 0.000 2.562 214 Y HA 0.652 5.203 4.550 0.002 0.000 0.345 214 Y C 0.183 176.078 175.900 -0.009 0.000 1.045 214 Y CA -0.766 57.348 58.100 0.023 0.000 1.028 214 Y CB 2.872 41.343 38.460 0.019 0.000 1.297 214 Y HN 0.748 nan 8.280 nan 0.000 0.463 215 G N -0.052 108.814 108.800 0.110 0.000 2.451 215 G HA2 0.619 4.580 3.960 0.001 0.000 0.292 215 G HA3 0.619 4.580 3.960 0.001 0.000 0.292 215 G C -2.107 172.803 174.900 0.017 0.000 1.427 215 G CA -0.390 44.719 45.100 0.015 0.000 0.792 215 G HN 0.774 nan 8.290 nan 0.000 0.498 216 A N -0.559 122.251 122.820 -0.017 0.000 2.325 216 A HA 0.916 5.237 4.320 0.001 0.000 0.333 216 A C -1.490 176.069 177.584 -0.042 0.000 1.155 216 A CA -0.502 51.580 52.037 0.074 0.000 0.814 216 A CB 1.043 20.124 19.000 0.135 0.000 1.206 216 A HN 0.816 nan 8.150 nan 0.000 0.482 217 Y N -0.405 119.872 120.300 -0.039 0.000 2.609 217 Y HA 0.661 5.211 4.550 0.001 0.000 0.342 217 Y C 0.268 176.153 175.900 -0.024 0.000 1.058 217 Y CA -1.403 56.597 58.100 -0.167 0.000 1.055 217 Y CB 2.275 40.450 38.460 -0.475 0.000 1.292 217 Y HN 0.605 nan 8.280 nan 0.000 0.476 218 S N 0.033 115.793 115.700 0.100 0.000 2.526 218 S HA 0.912 5.383 4.470 0.001 0.000 0.293 218 S C -0.418 174.091 174.600 -0.152 0.000 1.092 218 S CA -0.394 57.844 58.200 0.063 0.000 0.980 218 S CB 2.023 65.262 63.200 0.065 0.000 1.048 218 S HN 1.099 nan 8.310 nan 0.000 0.483 219 G N 1.173 109.959 108.800 -0.023 0.000 2.347 219 G HA2 0.384 4.345 3.960 0.001 0.000 0.303 219 G HA3 0.384 4.345 3.960 0.001 0.000 0.303 219 G C -0.460 174.579 174.900 0.231 0.000 1.481 219 G CA -0.310 44.728 45.100 -0.103 0.000 0.914 219 G HN 0.833 nan 8.290 nan 0.000 0.638 223 A N -0.435 122.525 122.820 0.234 0.000 1.872 223 A HA 0.004 4.325 4.320 0.001 0.000 0.214 223 A C 2.109 179.833 177.584 0.233 0.000 1.187 223 A CA 2.205 54.378 52.037 0.228 0.000 0.614 223 A CB -0.933 18.148 19.000 0.135 0.000 0.826 223 A HN 0.425 nan 8.150 nan 0.000 0.442 224 S N 0.227 116.021 115.700 0.158 0.000 2.380 224 S HA -0.155 4.316 4.470 0.001 0.000 0.229 224 S C -0.012 174.657 174.600 0.115 0.000 1.050 224 S CA 2.085 60.356 58.200 0.119 0.000 1.100 224 S CB -0.967 62.290 63.200 0.096 0.000 0.984 224 S HN 0.496 nan 8.310 nan 0.000 0.434 225 P HA -0.130 nan 4.420 nan 0.000 0.218 225 P C 0.554 177.860 177.300 0.010 0.000 1.146 225 P CA 1.619 64.733 63.100 0.022 0.000 0.813 225 P CB -0.378 31.300 31.700 -0.037 0.000 0.778 226 H N -0.524 118.560 119.070 0.025 0.000 2.353 226 H HA -0.070 4.487 4.556 0.001 0.000 0.300 226 H C 2.046 177.393 175.328 0.032 0.000 1.090 226 H CA 1.385 57.444 56.048 0.018 0.000 1.327 226 H CB -1.028 28.738 29.762 0.007 0.000 1.383 226 H HN -0.067 nan 8.280 nan 0.000 0.508 227 V N 0.531 120.544 119.914 0.165 0.000 2.379 227 V HA -0.195 3.926 4.120 0.001 0.000 0.245 227 V C 2.580 178.728 176.094 0.089 0.000 1.044 227 V CA 1.430 63.796 62.300 0.110 0.000 1.036 227 V CB -1.000 30.878 31.823 0.092 0.000 0.664 227 V HN 0.566 nan 8.190 nan 0.000 0.453 228 A N 0.889 123.758 122.820 0.080 0.000 1.908 228 A HA -0.125 4.196 4.320 0.001 0.000 0.218 228 A C 2.402 180.025 177.584 0.066 0.000 1.181 228 A CA 2.074 54.153 52.037 0.069 0.000 0.627 228 A CB -1.216 17.822 19.000 0.063 0.000 0.818 228 A HN 0.531 nan 8.150 nan 0.000 0.445 229 G N -0.898 107.936 108.800 0.057 0.000 2.422 229 G HA2 0.085 4.046 3.960 0.001 0.000 0.218 229 G HA3 0.085 4.046 3.960 0.001 0.000 0.218 229 G C 1.665 176.609 174.900 0.072 0.000 1.140 229 G CA 1.262 46.394 45.100 0.053 0.000 0.775 229 G HN 0.774 nan 8.290 nan 0.000 0.545 230 A N 1.205 124.072 122.820 0.079 0.000 1.898 230 A HA 0.356 4.677 4.320 0.001 0.000 0.216 230 A C 2.800 180.430 177.584 0.076 0.000 1.181 230 A CA 1.965 54.049 52.037 0.079 0.000 0.620 230 A CB -0.729 18.320 19.000 0.082 0.000 0.819 230 A HN 0.694 nan 8.150 nan 0.000 0.442 231 A N 0.047 122.915 122.820 0.080 0.000 1.908 231 A HA 0.105 4.425 4.320 0.001 0.000 0.218 231 A C 2.489 180.117 177.584 0.074 0.000 1.181 231 A CA 2.195 54.283 52.037 0.085 0.000 0.627 231 A CB -0.989 18.061 19.000 0.083 0.000 0.818 231 A HN 1.039 nan 8.150 nan 0.000 0.445 232 A N -0.206 122.656 122.820 0.069 0.000 1.902 232 A HA -0.033 4.288 4.320 0.001 0.000 0.217 232 A C 2.173 179.790 177.584 0.055 0.000 1.181 232 A CA 1.482 53.557 52.037 0.063 0.000 0.623 232 A CB -0.631 18.409 19.000 0.066 0.000 0.818 232 A HN 0.482 nan 8.150 nan 0.000 0.443 233 L N -0.483 120.778 121.223 0.063 0.000 2.012 233 L HA -0.221 4.120 4.340 0.001 0.000 0.210 233 L C 2.524 179.383 176.870 -0.018 0.000 1.073 233 L CA 1.539 56.413 54.840 0.056 0.000 0.748 233 L CB -0.683 41.425 42.059 0.082 0.000 0.891 233 L HN 0.376 nan 8.230 nan 0.000 0.431 234 I N -0.193 120.370 120.570 -0.012 0.000 2.151 234 I HA -0.342 3.829 4.170 0.001 0.000 0.243 234 I C 2.478 178.529 176.117 -0.110 0.000 1.080 234 I CA 1.519 62.785 61.300 -0.055 0.000 1.339 234 I CB -0.348 37.690 38.000 0.064 0.000 1.039 234 I HN 0.235 nan 8.210 nan 0.000 0.409 235 L N 0.489 121.698 121.223 -0.023 0.000 2.191 235 L HA -0.194 4.147 4.340 0.001 0.000 0.212 235 L C 2.775 179.611 176.870 -0.057 0.000 1.103 235 L CA 1.571 56.401 54.840 -0.016 0.000 0.769 235 L CB -0.571 41.513 42.059 0.042 0.000 0.908 235 L HN 0.407 nan 8.230 nan 0.000 0.438 236 S N -0.524 115.148 115.700 -0.047 0.000 2.406 236 S HA -0.216 4.255 4.470 0.001 0.000 0.228 236 S C 1.987 176.549 174.600 -0.063 0.000 1.020 236 S CA 1.019 59.218 58.200 -0.002 0.000 0.965 236 S CB -0.112 63.135 63.200 0.078 0.000 0.798 236 S HN 0.395 nan 8.310 nan 0.000 0.488 237 K N 0.398 120.591 120.400 -0.346 0.000 2.137 237 K HA 0.017 4.338 4.320 0.001 0.000 0.202 237 K C 0.145 176.241 176.600 -0.840 0.000 1.052 237 K CA 0.767 56.573 56.287 -0.801 0.000 0.961 237 K CB 0.092 31.756 32.500 -1.393 0.000 0.741 237 K HN 0.444 nan 8.250 nan 0.000 0.452 238 H N 0.428 119.191 119.070 -0.512 0.000 2.348 238 H HA 0.180 4.736 4.556 0.001 0.000 0.232 238 H C -2.205 172.923 175.328 -0.333 0.000 1.419 238 H CA -1.889 53.771 56.048 -0.646 0.000 1.416 238 H CB 1.569 30.318 29.762 -1.689 0.000 1.510 238 H HN 0.204 nan 8.280 nan 0.000 0.507 239 P HA -0.131 nan 4.420 nan 0.000 0.225 239 P C 1.109 178.447 177.300 0.064 0.000 1.148 239 P CA 0.929 64.027 63.100 -0.002 0.000 0.779 239 P CB 0.399 32.096 31.700 -0.004 0.000 0.780 240 N N -2.089 116.671 118.700 0.101 0.000 2.422 240 N HA -0.080 4.660 4.740 0.001 0.000 0.181 240 N C 0.281 175.964 175.510 0.287 0.000 1.080 240 N CA 0.047 53.197 53.050 0.167 0.000 0.893 240 N CB -0.696 37.890 38.487 0.166 0.000 0.973 240 N HN 0.024 nan 8.380 nan 0.000 0.456 241 W N 3.326 124.653 121.300 0.046 0.000 2.193 241 W HA 0.156 4.816 4.660 0.001 0.000 0.338 241 W C 1.247 177.771 176.519 0.008 0.000 1.310 241 W CA -0.697 56.655 57.345 0.012 0.000 1.243 241 W CB -0.010 29.448 29.460 -0.004 0.000 1.165 241 W HN -0.057 nan 8.180 nan 0.000 0.566 242 T N 0.087 114.736 114.554 0.158 0.000 2.816 242 T HA 0.071 4.422 4.350 0.001 0.000 0.282 242 T C 1.303 176.052 174.700 0.082 0.000 0.993 242 T CA -0.275 61.872 62.100 0.079 0.000 0.994 242 T CB 0.789 69.663 68.868 0.010 0.000 1.025 242 T HN 0.441 nan 8.240 nan 0.000 0.529 243 N N 0.900 119.634 118.700 0.056 0.000 2.149 243 N HA -0.141 4.600 4.740 0.001 0.000 0.188 243 N C 1.560 177.084 175.510 0.023 0.000 1.019 243 N CA 1.905 54.986 53.050 0.052 0.000 0.857 243 N CB -1.762 36.748 38.487 0.038 0.000 0.997 243 N HN 0.684 nan 8.380 nan 0.000 0.426 244 T N 1.349 115.898 114.554 -0.009 0.000 2.684 244 T HA -0.172 4.179 4.350 0.001 0.000 0.267 244 T C 1.899 176.549 174.700 -0.085 0.000 1.036 244 T CA 1.732 63.807 62.100 -0.042 0.000 1.148 244 T CB -0.310 68.523 68.868 -0.058 0.000 0.863 244 T HN 0.403 nan 8.240 nan 0.000 0.436 245 Q N 0.162 119.882 119.800 -0.134 0.000 2.084 245 Q HA -0.058 4.282 4.340 0.001 0.000 0.202 245 Q C 2.604 178.482 176.000 -0.202 0.000 0.978 245 Q CA 1.120 56.728 55.803 -0.325 0.000 0.844 245 Q CB -0.429 27.932 28.738 -0.627 0.000 0.898 245 Q HN 0.330 nan 8.270 nan 0.000 0.426 246 V N 0.976 120.916 119.914 0.043 0.000 2.295 246 V HA -0.297 3.823 4.120 0.001 0.000 0.246 246 V C 2.363 178.510 176.094 0.088 0.000 1.049 246 V CA 2.109 64.526 62.300 0.195 0.000 1.024 246 V CB -0.594 31.356 31.823 0.211 0.000 0.648 246 V HN 0.332 nan 8.190 nan 0.000 0.447 247 R N -0.088 120.435 120.500 0.038 0.000 2.081 247 R HA -0.160 4.180 4.340 0.001 0.000 0.235 247 R C 2.477 178.775 176.300 -0.004 0.000 1.131 247 R CA 1.992 58.105 56.100 0.022 0.000 0.960 247 R CB -0.313 29.994 30.300 0.012 0.000 0.856 247 R HN 0.505 nan 8.270 nan 0.000 0.436 248 S N -0.117 115.553 115.700 -0.049 0.000 2.383 248 S HA -0.123 4.348 4.470 0.001 0.000 0.227 248 S C 1.875 176.441 174.600 -0.056 0.000 1.026 248 S CA 1.369 59.529 58.200 -0.067 0.000 0.981 248 S CB -0.190 62.941 63.200 -0.114 0.000 0.818 248 S HN 0.383 nan 8.310 nan 0.000 0.472 249 S N 1.135 116.796 115.700 -0.065 0.000 2.368 249 S HA 0.012 4.483 4.470 0.001 0.000 0.225 249 S C 1.769 176.397 174.600 0.046 0.000 1.030 249 S CA 0.885 59.082 58.200 -0.006 0.000 0.999 249 S CB -0.408 62.832 63.200 0.067 0.000 0.844 249 S HN 0.405 nan 8.310 nan 0.000 0.459 250 L N 0.824 122.082 121.223 0.058 0.000 2.017 250 L HA -0.087 4.254 4.340 0.001 0.000 0.208 250 L C 2.641 179.533 176.870 0.038 0.000 1.073 250 L CA 1.542 56.417 54.840 0.058 0.000 0.745 250 L CB -0.503 41.594 42.059 0.065 0.000 0.894 250 L HN 0.371 nan 8.230 nan 0.000 0.432 251 E N -0.172 120.041 120.200 0.023 0.000 2.152 251 E HA -0.144 4.207 4.350 0.001 0.000 0.192 251 E C 1.363 177.970 176.600 0.011 0.000 0.983 251 E CA 0.743 57.152 56.400 0.016 0.000 0.818 251 E CB 0.029 29.734 29.700 0.007 0.000 0.758 251 E HN 0.431 nan 8.360 nan 0.000 0.467 252 N N 0.075 118.777 118.700 0.003 0.000 2.336 252 N HA -0.031 4.710 4.740 0.001 0.000 0.189 252 N C 0.767 176.282 175.510 0.008 0.000 1.113 252 N CA 0.788 53.837 53.050 -0.002 0.000 0.858 252 N CB 0.766 39.242 38.487 -0.020 0.000 0.970 252 N HN 0.160 nan 8.380 nan 0.000 0.471 253 T N -3.365 111.200 114.554 0.018 0.000 3.145 253 T HA 0.095 4.446 4.350 0.001 0.000 0.281 253 T C 0.664 175.379 174.700 0.024 0.000 1.003 253 T CA -0.509 61.605 62.100 0.024 0.000 0.901 253 T CB -0.383 68.507 68.868 0.037 0.000 1.112 253 T HN 0.047 nan 8.240 nan 0.000 0.535 254 T N 0.755 115.323 114.554 0.023 0.000 2.856 254 T HA 0.304 4.655 4.350 0.001 0.000 0.306 254 T C 0.160 174.869 174.700 0.014 0.000 1.062 254 T CA -0.269 61.845 62.100 0.023 0.000 1.083 254 T CB 0.525 69.409 68.868 0.027 0.000 0.984 254 T HN 0.129 nan 8.240 nan 0.000 0.542 255 T N 3.310 117.871 114.554 0.012 0.000 2.727 255 T HA 0.213 4.564 4.350 0.001 0.000 0.295 255 T C 0.453 175.144 174.700 -0.014 0.000 0.915 255 T CA -0.544 61.555 62.100 -0.002 0.000 1.066 255 T CB 0.102 68.969 68.868 -0.002 0.000 0.891 255 T HN 0.455 nan 8.240 nan 0.000 0.516 256 K N 4.185 124.571 120.400 -0.023 0.000 2.412 256 K HA 0.284 4.604 4.320 0.001 0.000 0.281 256 K C 0.239 176.778 176.600 -0.101 0.000 1.027 256 K CA -0.136 56.126 56.287 -0.041 0.000 0.989 256 K CB 0.897 33.379 32.500 -0.030 0.000 0.935 256 K HN 0.486 nan 8.250 nan 0.000 0.475 257 L N 0.949 122.065 121.223 -0.178 0.000 2.650 257 L HA 0.336 4.677 4.340 0.001 0.000 0.207 257 L C 1.354 177.931 176.870 -0.488 0.000 1.508 257 L CA -0.267 54.320 54.840 -0.421 0.000 2.903 257 L CB -0.353 41.335 42.059 -0.618 0.000 2.706 257 L HN 0.754 nan 8.230 nan 0.000 0.946 258 G N -1.156 107.128 108.800 -0.860 0.000 2.695 258 G HA2 0.168 4.128 3.960 0.001 0.000 0.213 258 G HA3 0.168 4.128 3.960 0.001 0.000 0.213 258 G C -1.376 173.579 174.900 0.091 0.000 1.406 258 G CA -0.271 44.660 45.100 -0.281 0.000 1.049 258 G HN 0.367 nan 8.290 nan 0.000 0.573 259 D N -1.264 119.306 120.400 0.282 0.000 2.423 259 D HA 0.177 4.817 4.640 0.001 0.000 0.238 259 D C 1.979 178.494 176.300 0.357 0.000 1.142 259 D CA 0.747 54.923 54.000 0.293 0.000 0.884 259 D CB 1.066 42.067 40.800 0.334 0.000 1.199 259 D HN 0.245 nan 8.370 nan 0.000 0.438 260 S N 2.619 118.462 115.700 0.238 0.000 2.423 260 S HA -0.204 4.267 4.470 0.001 0.000 0.231 260 S C 1.959 176.655 174.600 0.160 0.000 1.014 260 S CA 0.289 58.599 58.200 0.182 0.000 0.965 260 S CB -0.544 62.726 63.200 0.115 0.000 0.785 260 S HN 0.627 nan 8.310 nan 0.000 0.495 261 F N 1.246 121.197 119.950 0.002 0.000 2.202 261 F HA -0.042 4.486 4.527 0.002 0.000 0.301 261 F C 1.675 177.209 175.800 -0.443 0.000 1.082 261 F CA 1.359 59.225 58.000 -0.223 0.000 1.313 261 F CB -0.144 38.690 39.000 -0.278 0.000 1.024 261 F HN 0.198 nan 8.300 nan 0.000 0.495 262 Y N -3.531 116.885 120.300 0.193 0.000 2.524 262 Y HA 0.088 4.639 4.550 0.002 0.000 0.270 262 Y C 0.925 176.667 175.900 -0.263 0.000 1.094 262 Y CA 0.526 58.596 58.100 -0.051 0.000 1.276 262 Y CB -0.108 38.321 38.460 -0.052 0.000 1.130 262 Y HN -0.026 nan 8.280 nan 0.000 0.536 263 Y N -0.862 119.517 120.300 0.131 0.000 2.527 263 Y HA 0.405 4.956 4.550 0.002 0.000 0.247 263 Y C 1.595 177.511 175.900 0.027 0.000 1.138 263 Y CA -0.141 58.001 58.100 0.070 0.000 1.228 263 Y CB 0.529 39.037 38.460 0.081 0.000 1.252 263 Y HN 0.096 nan 8.280 nan 0.000 0.531 264 G N 1.245 110.120 108.800 0.125 0.000 2.582 264 G HA2 -0.433 3.528 3.960 0.001 0.000 0.288 264 G HA3 -0.433 3.528 3.960 0.001 0.000 0.288 264 G C 0.869 175.825 174.900 0.095 0.000 1.247 264 G CA 0.748 45.888 45.100 0.067 0.000 0.972 264 G HN 0.265 nan 8.290 nan 0.000 0.557 265 K N 1.718 122.156 120.400 0.063 0.000 2.439 265 K HA 0.445 4.766 4.320 0.001 0.000 0.197 265 K C 1.441 178.076 176.600 0.058 0.000 1.041 265 K CA 1.898 58.216 56.287 0.052 0.000 0.970 265 K CB -0.272 32.248 32.500 0.034 0.000 0.773 265 K HN 1.971 nan 8.250 nan 0.000 0.479 266 G N -0.039 108.812 108.800 0.085 0.000 2.342 266 G HA2 -0.144 3.817 3.960 0.001 0.000 0.220 266 G HA3 -0.144 3.817 3.960 0.001 0.000 0.220 266 G C -1.849 173.098 174.900 0.079 0.000 1.243 266 G CA -0.579 44.571 45.100 0.084 0.000 1.083 266 G HN 0.102 nan 8.290 nan 0.000 0.500 267 L N 1.607 122.865 121.223 0.058 0.000 2.276 267 L HA 0.735 5.076 4.340 0.001 0.000 0.286 267 L C 1.055 177.947 176.870 0.037 0.000 1.061 267 L CA -0.708 54.163 54.840 0.051 0.000 0.807 267 L CB 0.618 42.702 42.059 0.042 0.000 1.177 267 L HN 0.884 nan 8.230 nan 0.000 0.429 268 I N 1.978 122.571 120.570 0.038 0.000 2.836 268 I HA 0.317 4.488 4.170 0.001 0.000 0.285 268 I C -0.148 175.989 176.117 0.034 0.000 1.174 268 I CA 0.038 61.362 61.300 0.039 0.000 1.405 268 I CB 0.427 38.456 38.000 0.048 0.000 1.385 268 I HN 0.766 nan 8.210 nan 0.000 0.594 269 N N 4.565 123.287 118.700 0.036 0.000 2.577 269 N HA 0.147 4.888 4.740 0.001 0.000 0.275 269 N C -0.105 175.427 175.510 0.036 0.000 1.091 269 N CA -0.620 52.449 53.050 0.031 0.000 0.843 269 N CB 1.880 40.383 38.487 0.026 0.000 1.295 269 N HN 0.674 nan 8.380 nan 0.000 0.530 270 V N 3.648 123.582 119.914 0.033 0.000 2.515 270 V HA -0.148 3.973 4.120 0.001 0.000 0.250 270 V C 2.191 178.302 176.094 0.029 0.000 1.058 270 V CA 2.222 64.544 62.300 0.037 0.000 1.064 270 V CB -0.293 31.550 31.823 0.034 0.000 0.675 270 V HN 0.798 nan 8.190 nan 0.000 0.461 271 Q N -0.223 119.589 119.800 0.019 0.000 2.030 271 Q HA -0.211 4.130 4.340 0.001 0.000 0.204 271 Q C 2.222 178.241 176.000 0.032 0.000 0.986 271 Q CA 2.345 58.159 55.803 0.019 0.000 0.843 271 Q CB -0.369 28.378 28.738 0.014 0.000 0.904 271 Q HN 0.709 nan 8.270 nan 0.000 0.420 272 A N 0.620 123.462 122.820 0.037 0.000 1.898 272 A HA -0.075 4.246 4.320 0.001 0.000 0.216 272 A C 2.271 179.895 177.584 0.067 0.000 1.181 272 A CA 1.644 53.709 52.037 0.045 0.000 0.620 272 A CB -0.974 18.048 19.000 0.037 0.000 0.819 272 A HN 0.564 nan 8.150 nan 0.000 0.442 273 A N -0.337 122.527 122.820 0.073 0.000 1.972 273 A HA 0.225 4.546 4.320 0.001 0.000 0.219 273 A C 2.324 180.005 177.584 0.161 0.000 1.169 273 A CA 1.781 53.886 52.037 0.113 0.000 0.635 273 A CB -0.740 18.325 19.000 0.108 0.000 0.810 273 A HN 1.049 nan 8.150 nan 0.000 0.446 274 A N -1.518 121.358 122.820 0.094 0.000 2.167 274 A HA 0.232 4.553 4.320 0.001 0.000 0.214 274 A C 0.896 178.554 177.584 0.122 0.000 1.151 274 A CA 0.817 52.886 52.037 0.052 0.000 0.735 274 A CB -0.342 18.622 19.000 -0.061 0.000 0.802 274 A HN 0.662 nan 8.150 nan 0.000 0.467 275 Q N 0.000 119.877 119.800 0.129 0.000 2.315 275 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 275 Q CA 0.000 55.889 55.803 0.143 0.000 1.022 275 Q CB 0.000 28.864 28.738 0.210 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481