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 1sbi_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASF DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALDNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPAK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIXSTLP GNKYGAYSGT SMASPHVAGA 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 0.000 177.543 177.584 -0.068 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 2 Q N 0.723 120.486 119.800 -0.061 0.000 2.257 2 Q HA 0.676 5.017 4.340 0.002 0.000 0.255 2 Q C -0.991 174.968 176.000 -0.067 0.000 0.920 2 Q CA -0.278 55.477 55.803 -0.080 0.000 0.927 2 Q CB 1.118 29.822 28.738 -0.056 0.000 1.229 2 Q HN 0.708 nan 8.270 nan 0.000 0.433 3 S N 2.369 118.015 115.700 -0.091 0.000 2.472 3 S HA 0.466 4.938 4.470 0.002 0.000 0.303 3 S C -0.822 173.753 174.600 -0.043 0.000 1.099 3 S CA -0.755 57.410 58.200 -0.058 0.000 1.077 3 S CB 1.704 64.862 63.200 -0.069 0.000 1.031 3 S HN 0.513 nan 8.310 nan 0.000 0.487 4 V N 3.980 123.890 119.914 -0.006 0.000 2.383 4 V HA 0.334 4.455 4.120 0.002 0.000 0.275 4 V C -2.230 173.879 176.094 0.027 0.000 1.036 4 V CA -1.845 60.462 62.300 0.013 0.000 0.889 4 V CB 0.373 32.218 31.823 0.036 0.000 0.985 4 V HN 0.650 nan 8.190 nan 0.000 0.459 5 P HA 0.124 nan 4.420 nan 0.000 0.271 5 P C 0.541 177.864 177.300 0.039 0.000 1.216 5 P CA -0.320 62.794 63.100 0.023 0.000 0.776 5 P CB 0.298 31.982 31.700 -0.027 0.000 0.881 6 Y N 1.696 122.033 120.300 0.062 0.000 2.132 6 Y HA -0.262 4.290 4.550 0.002 0.000 0.280 6 Y C 2.108 178.047 175.900 0.065 0.000 1.193 6 Y CA 2.008 60.141 58.100 0.054 0.000 1.157 6 Y CB -1.744 36.742 38.460 0.044 0.000 0.966 6 Y HN 0.388 nan 8.280 nan 0.000 0.511 7 G N 0.941 109.382 108.800 -0.598 0.000 2.446 7 G HA2 -0.258 3.703 3.960 0.002 0.000 0.217 7 G HA3 -0.258 3.703 3.960 0.002 0.000 0.217 7 G C 1.662 176.563 174.900 0.001 0.000 1.168 7 G CA 2.021 46.878 45.100 -0.406 0.000 0.771 7 G HN 0.440 nan 8.290 nan 0.000 0.551 8 V N 1.083 121.047 119.914 0.083 0.000 2.407 8 V HA -0.186 3.936 4.120 0.002 0.000 0.248 8 V C 3.085 179.208 176.094 0.049 0.000 1.055 8 V CA 2.255 64.614 62.300 0.098 0.000 1.049 8 V CB -0.517 31.346 31.823 0.067 0.000 0.662 8 V HN 0.369 nan 8.190 nan 0.000 0.455 9 S N -0.875 114.853 115.700 0.048 0.000 2.387 9 S HA -0.229 4.242 4.470 0.002 0.000 0.226 9 S C 1.976 176.608 174.600 0.053 0.000 1.026 9 S CA 1.429 59.657 58.200 0.046 0.000 0.972 9 S CB -0.263 62.978 63.200 0.068 0.000 0.814 9 S HN 0.690 nan 8.310 nan 0.000 0.477 10 Q N 1.172 121.017 119.800 0.075 0.000 2.124 10 Q HA -0.065 4.276 4.340 0.002 0.000 0.202 10 Q C 1.879 177.905 176.000 0.043 0.000 0.977 10 Q CA 1.348 57.198 55.803 0.079 0.000 0.850 10 Q CB -0.260 28.556 28.738 0.130 0.000 0.901 10 Q HN 0.780 nan 8.270 nan 0.000 0.429 11 I N -2.646 117.943 120.570 0.032 0.000 3.735 11 I HA 0.107 4.279 4.170 0.002 0.000 0.310 11 I C -0.387 175.742 176.117 0.021 0.000 1.270 11 I CA 0.132 61.451 61.300 0.032 0.000 1.207 11 I CB -0.077 37.955 38.000 0.054 0.000 1.013 11 I HN 0.047 nan 8.210 nan 0.000 0.452 12 K N 0.631 121.037 120.400 0.010 0.000 3.117 12 K HA -0.227 4.095 4.320 0.002 0.000 0.269 12 K C 1.150 177.715 176.600 -0.060 0.000 1.098 12 K CA 0.460 56.740 56.287 -0.013 0.000 0.785 12 K CB -1.766 30.735 32.500 0.000 0.000 1.242 12 K HN 0.656 nan 8.250 nan 0.000 0.491 13 A N 0.295 123.054 122.820 -0.101 0.000 1.929 13 A HA -0.027 4.294 4.320 0.002 0.000 0.216 13 A C -0.641 176.614 177.584 -0.550 0.000 1.176 13 A CA 0.954 52.839 52.037 -0.253 0.000 0.628 13 A CB -0.518 18.365 19.000 -0.196 0.000 0.816 13 A HN 0.260 nan 8.150 nan 0.000 0.444 14 P HA -0.060 nan 4.420 nan 0.000 0.228 14 P C 1.433 178.653 177.300 -0.133 0.000 1.151 14 P CA 1.385 64.317 63.100 -0.280 0.000 0.770 14 P CB 0.018 31.678 31.700 -0.066 0.000 0.786 15 A N -0.722 122.035 122.820 -0.105 0.000 1.929 15 A HA -0.105 4.216 4.320 0.002 0.000 0.216 15 A C 2.050 179.640 177.584 0.011 0.000 1.176 15 A CA 1.200 53.222 52.037 -0.025 0.000 0.628 15 A CB -1.382 17.611 19.000 -0.011 0.000 0.816 15 A HN 0.145 nan 8.150 nan 0.000 0.444 16 L N -1.623 119.593 121.223 -0.013 0.000 2.179 16 L HA -0.095 4.247 4.340 0.002 0.000 0.208 16 L C 2.377 179.369 176.870 0.203 0.000 1.096 16 L CA 1.039 55.953 54.840 0.123 0.000 0.779 16 L CB -0.713 41.414 42.059 0.113 0.000 0.922 16 L HN 0.526 nan 8.230 nan 0.000 0.443 17 H N -1.131 117.982 119.070 0.072 0.000 2.422 17 H HA -0.117 4.440 4.556 0.002 0.000 0.298 17 H C 2.318 177.648 175.328 0.004 0.000 1.098 17 H CA 1.025 57.095 56.048 0.036 0.000 1.315 17 H CB 0.181 29.958 29.762 0.024 0.000 1.382 17 H HN 0.249 nan 8.280 nan 0.000 0.523 18 S N 0.325 116.102 115.700 0.127 0.000 2.461 18 S HA -0.094 4.378 4.470 0.002 0.000 0.228 18 S C 1.779 176.384 174.600 0.009 0.000 1.005 18 S CA 0.679 58.910 58.200 0.053 0.000 0.942 18 S CB 0.077 63.301 63.200 0.040 0.000 0.776 18 S HN 0.445 nan 8.310 nan 0.000 0.514 19 Q N -0.186 119.622 119.800 0.015 0.000 2.425 19 Q HA 0.237 4.579 4.340 0.002 0.000 0.204 19 Q C 1.268 177.085 176.000 -0.305 0.000 0.933 19 Q CA 0.443 56.207 55.803 -0.064 0.000 0.939 19 Q CB 0.437 29.233 28.738 0.096 0.000 1.044 19 Q HN 0.585 nan 8.270 nan 0.000 0.513 20 G N -0.326 108.330 108.800 -0.240 0.000 2.163 20 G HA2 -0.230 3.731 3.960 0.002 0.000 0.213 20 G HA3 -0.230 3.731 3.960 0.002 0.000 0.213 20 G C -0.690 173.996 174.900 -0.357 0.000 0.991 20 G CA -0.551 44.362 45.100 -0.311 0.000 0.653 20 G HN 0.236 nan 8.290 nan 0.000 0.518 21 Y N 1.745 122.064 120.300 0.032 0.000 2.504 21 Y HA 0.520 5.072 4.550 0.002 0.000 0.339 21 Y C 1.423 177.386 175.900 0.106 0.000 0.974 21 Y CA -0.120 58.002 58.100 0.036 0.000 1.232 21 Y CB 1.302 39.772 38.460 0.016 0.000 1.108 21 Y HN 0.209 nan 8.280 nan 0.000 0.509 22 T N -2.242 112.409 114.554 0.161 0.000 3.084 22 T HA 0.376 4.727 4.350 0.002 0.000 0.270 22 T C 1.292 176.026 174.700 0.056 0.000 1.008 22 T CA 0.056 62.191 62.100 0.059 0.000 0.900 22 T CB 0.219 69.029 68.868 -0.097 0.000 1.084 22 T HN 0.863 nan 8.240 nan 0.000 0.538 23 G N 2.136 110.998 108.800 0.104 0.000 2.149 23 G HA2 -0.243 3.718 3.960 0.002 0.000 0.235 23 G HA3 -0.243 3.718 3.960 0.002 0.000 0.235 23 G C 0.041 174.977 174.900 0.059 0.000 1.018 23 G CA -0.152 44.996 45.100 0.081 0.000 0.728 23 G HN 1.004 nan 8.290 nan 0.000 0.508 24 S N -0.489 115.240 115.700 0.050 0.000 2.549 24 S HA 0.478 4.950 4.470 0.002 0.000 0.283 24 S C 0.950 175.577 174.600 0.045 0.000 1.320 24 S CA 0.439 58.661 58.200 0.035 0.000 1.058 24 S CB 0.855 64.066 63.200 0.017 0.000 0.882 24 S HN 0.955 nan 8.310 nan 0.000 0.498 25 N N -1.608 117.121 118.700 0.049 0.000 2.965 25 N HA -0.142 4.600 4.740 0.002 0.000 0.232 25 N C -0.906 174.644 175.510 0.066 0.000 0.913 25 N CA 0.671 53.754 53.050 0.055 0.000 0.981 25 N CB -1.221 37.291 38.487 0.041 0.000 1.077 25 N HN 0.452 nan 8.380 nan 0.000 0.589 26 V N 1.525 121.484 119.914 0.074 0.000 2.407 26 V HA 0.235 4.357 4.120 0.002 0.000 0.278 26 V C 0.367 176.528 176.094 0.111 0.000 1.037 26 V CA -0.274 62.074 62.300 0.079 0.000 0.900 26 V CB 1.615 33.482 31.823 0.073 0.000 0.983 26 V HN 0.037 nan 8.190 nan 0.000 0.459 27 K N 4.108 124.570 120.400 0.105 0.000 2.262 27 K HA 0.609 4.931 4.320 0.002 0.000 0.282 27 K C -1.024 175.652 176.600 0.126 0.000 1.066 27 K CA -0.408 55.970 56.287 0.151 0.000 0.901 27 K CB 1.632 34.151 32.500 0.032 0.000 1.089 27 K HN 0.457 nan 8.250 nan 0.000 0.476 28 V N 2.139 122.183 119.914 0.217 0.000 2.495 28 V HA 0.486 4.607 4.120 0.002 0.000 0.298 28 V C -0.246 176.001 176.094 0.256 0.000 1.031 28 V CA -1.067 61.341 62.300 0.181 0.000 0.871 28 V CB 1.575 33.483 31.823 0.142 0.000 0.988 28 V HN 0.857 nan 8.190 nan 0.000 0.432 29 A N 4.140 127.085 122.820 0.207 0.000 2.276 29 A HA 0.717 5.039 4.320 0.002 0.000 0.316 29 A C -0.393 177.307 177.584 0.193 0.000 1.229 29 A CA -0.437 51.756 52.037 0.259 0.000 0.851 29 A CB 1.080 20.238 19.000 0.264 0.000 1.165 29 A HN 0.724 nan 8.150 nan 0.000 0.513 30 V N 5.496 125.522 119.914 0.187 0.000 2.218 30 V HA 0.133 4.254 4.120 0.002 0.000 0.261 30 V C 0.097 176.270 176.094 0.131 0.000 1.142 30 V CA -0.049 62.334 62.300 0.138 0.000 0.965 30 V CB -0.229 31.662 31.823 0.113 0.000 1.190 30 V HN 0.742 nan 8.190 nan 0.000 0.478 31 I N 4.377 125.028 120.570 0.134 0.000 2.471 31 I HA 0.214 4.385 4.170 0.002 0.000 0.294 31 I C 0.422 176.622 176.117 0.138 0.000 1.123 31 I CA 0.901 62.276 61.300 0.127 0.000 1.336 31 I CB -0.167 37.904 38.000 0.119 0.000 1.430 31 I HN 0.598 nan 8.210 nan 0.000 0.533 32 D N 2.735 123.216 120.400 0.135 0.000 3.650 32 D HA 0.067 4.709 4.640 0.002 0.000 0.341 32 D C 0.262 176.643 176.300 0.136 0.000 1.479 32 D CA -0.171 53.929 54.000 0.167 0.000 0.963 32 D CB 1.136 42.060 40.800 0.207 0.000 1.449 32 D HN 0.284 nan 8.370 nan 0.000 0.601 33 S N 0.179 115.971 115.700 0.153 0.000 2.763 33 S HA 0.497 4.969 4.470 0.002 0.000 0.237 33 S C 0.889 175.525 174.600 0.059 0.000 0.966 33 S CA 0.794 59.056 58.200 0.105 0.000 1.017 33 S CB -0.431 62.841 63.200 0.121 0.000 0.780 33 S HN 0.940 nan 8.310 nan 0.000 0.476 34 G N 0.677 109.499 108.800 0.037 0.000 2.712 34 G HA2 -0.070 3.892 3.960 0.002 0.000 0.683 34 G HA3 -0.070 3.892 3.960 0.002 0.000 0.683 34 G C -0.957 173.966 174.900 0.039 0.000 1.320 34 G CA -0.553 44.541 45.100 -0.011 0.000 0.847 34 G HN 0.601 nan 8.290 nan 0.000 0.553 35 I N 0.212 120.811 120.570 0.048 0.000 2.499 35 I HA 0.288 4.460 4.170 0.002 0.000 0.288 35 I C -0.755 175.430 176.117 0.113 0.000 1.048 35 I CA -0.790 60.559 61.300 0.083 0.000 1.062 35 I CB 2.111 40.170 38.000 0.098 0.000 1.238 35 I HN 0.562 nan 8.210 nan 0.000 0.426 36 D N 3.809 124.262 120.400 0.088 0.000 2.348 36 D HA 0.046 4.687 4.640 0.002 0.000 0.259 36 D C 1.296 177.654 176.300 0.097 0.000 1.296 36 D CA 0.106 54.162 54.000 0.094 0.000 0.931 36 D CB 0.974 41.822 40.800 0.080 0.000 1.067 36 D HN 0.563 nan 8.370 nan 0.000 0.503 37 S N 1.596 117.354 115.700 0.097 0.000 2.474 37 S HA -0.174 4.297 4.470 0.002 0.000 0.235 37 S C 1.697 176.299 174.600 0.002 0.000 0.997 37 S CA 0.717 58.931 58.200 0.024 0.000 0.949 37 S CB -0.388 62.756 63.200 -0.092 0.000 0.766 37 S HN 0.385 nan 8.310 nan 0.000 0.517 38 S N 0.345 116.052 115.700 0.012 0.000 2.660 38 S HA 0.027 4.499 4.470 0.002 0.000 0.223 38 S C 0.532 175.118 174.600 -0.023 0.000 0.963 38 S CA -0.383 57.807 58.200 -0.017 0.000 0.932 38 S CB -0.831 62.352 63.200 -0.028 0.000 0.775 38 S HN 0.653 nan 8.310 nan 0.000 0.531 39 H N 2.842 121.884 119.070 -0.046 0.000 2.767 39 H HA 0.233 4.790 4.556 0.002 0.000 0.316 39 H C -2.018 173.289 175.328 -0.035 0.000 1.059 39 H CA -1.591 54.422 56.048 -0.057 0.000 1.461 39 H CB 1.445 31.165 29.762 -0.072 0.000 1.475 39 H HN 0.058 nan 8.280 nan 0.000 0.531 40 P HA -0.105 nan 4.420 nan 0.000 0.223 40 P C 0.557 177.951 177.300 0.157 0.000 1.144 40 P CA 1.137 64.259 63.100 0.036 0.000 0.783 40 P CB 0.352 32.040 31.700 -0.020 0.000 0.771 41 D N -1.570 119.062 120.400 0.387 0.000 2.368 41 D HA 0.173 4.814 4.640 0.002 0.000 0.218 41 D C -0.035 176.321 176.300 0.094 0.000 1.112 41 D CA 0.197 54.348 54.000 0.252 0.000 0.834 41 D CB 0.004 41.006 40.800 0.337 0.000 0.953 41 D HN 0.084 nan 8.370 nan 0.000 0.505 42 L N 0.074 121.347 121.223 0.084 0.000 2.388 42 L HA 0.499 4.841 4.340 0.002 0.000 0.264 42 L C -0.434 176.438 176.870 0.003 0.000 0.998 42 L CA -1.097 53.751 54.840 0.012 0.000 0.817 42 L CB 2.252 44.306 42.059 -0.008 0.000 1.338 42 L HN -0.393 nan 8.230 nan 0.000 0.414 43 K N 1.924 122.312 120.400 -0.021 0.000 2.626 43 K HA 0.414 4.736 4.320 0.002 0.000 0.223 43 K C -1.452 175.109 176.600 -0.064 0.000 0.992 43 K CA -0.312 55.948 56.287 -0.045 0.000 1.024 43 K CB 1.257 33.733 32.500 -0.041 0.000 1.225 43 K HN 0.294 nan 8.250 nan 0.000 0.498 44 V N 4.564 124.427 119.914 -0.085 0.000 2.389 44 V HA 0.247 4.369 4.120 0.002 0.000 0.264 44 V C 1.304 177.278 176.094 -0.199 0.000 1.049 44 V CA 0.140 62.382 62.300 -0.097 0.000 0.932 44 V CB 0.683 32.503 31.823 -0.005 0.000 1.011 44 V HN 0.896 nan 8.190 nan 0.000 0.475 45 A N 4.144 126.785 122.820 -0.298 0.000 1.929 45 A HA 0.459 4.781 4.320 0.002 0.000 0.216 45 A C 1.238 178.623 177.584 -0.331 0.000 1.176 45 A CA 1.432 53.242 52.037 -0.377 0.000 0.628 45 A CB -0.173 18.530 19.000 -0.495 0.000 0.816 45 A HN 1.168 nan 8.150 nan 0.000 0.444 46 G N -4.087 104.521 108.800 -0.320 0.000 2.435 46 G HA2 0.607 4.568 3.960 0.002 0.000 0.296 46 G HA3 0.607 4.568 3.960 0.002 0.000 0.296 46 G C -0.224 174.925 174.900 0.416 0.000 1.240 46 G CA 0.120 45.345 45.100 0.208 0.000 0.872 46 G HN 1.698 nan 8.290 nan 0.000 0.480 47 G N -2.020 107.060 108.800 0.466 0.000 2.362 47 G HA2 0.707 4.669 3.960 0.002 0.000 0.288 47 G HA3 0.707 4.669 3.960 0.002 0.000 0.288 47 G C -0.958 173.660 174.900 -0.470 0.000 1.305 47 G CA 0.934 46.011 45.100 -0.038 0.000 0.910 47 G HN 2.459 nan 8.290 nan 0.000 0.518 48 A N -1.249 121.065 122.820 -0.843 0.000 2.605 48 A HA 0.941 5.263 4.320 0.002 0.000 0.294 48 A C -0.551 176.518 177.584 -0.859 0.000 1.062 48 A CA 0.555 52.056 52.037 -0.894 0.000 0.682 48 A CB 1.370 19.620 19.000 -1.251 0.000 1.278 48 A HN 2.185 nan 8.150 nan 0.000 0.410 49 S N 0.009 115.177 115.700 -0.887 0.000 2.478 49 S HA 0.718 5.190 4.470 0.002 0.000 0.312 49 S C -0.842 173.187 174.600 -0.953 0.000 1.094 49 S CA -0.389 57.385 58.200 -0.710 0.000 1.081 49 S CB 0.139 63.049 63.200 -0.484 0.000 1.007 49 S HN 0.627 nan 8.310 nan 0.000 0.475 50 F N 3.224 123.001 119.950 -0.288 0.000 2.654 50 F HA 0.324 4.852 4.527 0.002 0.000 0.303 50 F C 0.173 175.642 175.800 -0.552 0.000 1.099 50 F CA -0.317 57.514 58.000 -0.281 0.000 1.270 50 F CB 0.732 39.660 39.000 -0.120 0.000 1.024 50 F HN 0.299 nan 8.300 nan 0.000 0.548 51 V N 2.103 121.692 119.914 -0.542 0.000 2.385 51 V HA 0.143 4.265 4.120 0.002 0.000 0.269 51 V C -1.489 174.184 176.094 -0.702 0.000 1.043 51 V CA -1.362 60.363 62.300 -0.958 0.000 0.906 51 V CB 1.207 32.667 31.823 -0.606 0.000 0.995 51 V HN -0.028 nan 8.190 nan 0.000 0.467 52 P HA -0.102 nan 4.420 nan 0.000 0.215 52 P C 1.573 178.723 177.300 -0.251 0.000 1.153 52 P CA 1.343 64.227 63.100 -0.361 0.000 0.853 52 P CB 0.220 31.785 31.700 -0.226 0.000 0.788 53 S N -1.131 114.419 115.700 -0.250 0.000 2.489 53 S HA -0.021 4.450 4.470 0.002 0.000 0.228 53 S C 0.548 175.060 174.600 -0.147 0.000 0.995 53 S CA 0.811 58.925 58.200 -0.143 0.000 0.934 53 S CB -0.450 62.705 63.200 -0.075 0.000 0.771 53 S HN 0.312 nan 8.310 nan 0.000 0.522 54 E N 1.434 121.509 120.200 -0.209 0.000 2.675 54 E HA 0.176 4.527 4.350 0.002 0.000 0.236 54 E C 0.417 176.887 176.600 -0.217 0.000 1.059 54 E CA -0.168 56.127 56.400 -0.176 0.000 0.775 54 E CB 0.918 30.531 29.700 -0.145 0.000 1.356 54 E HN 0.340 nan 8.360 nan 0.000 0.403 55 T N -0.556 113.883 114.554 -0.192 0.000 3.007 55 T HA -0.117 4.235 4.350 0.002 0.000 0.270 55 T C 0.892 175.457 174.700 -0.225 0.000 1.107 55 T CA 0.491 62.464 62.100 -0.211 0.000 1.118 55 T CB -0.041 68.734 68.868 -0.155 0.000 0.889 55 T HN 0.062 nan 8.240 nan 0.000 0.506 56 N N 2.701 121.289 118.700 -0.188 0.000 2.462 56 N HA 0.289 5.030 4.740 0.002 0.000 0.242 56 N C -1.837 173.504 175.510 -0.281 0.000 1.010 56 N CA -2.667 50.268 53.050 -0.190 0.000 0.939 56 N CB 1.919 40.360 38.487 -0.075 0.000 1.127 56 N HN 0.069 nan 8.380 nan 0.000 0.509 57 P HA 0.008 nan 4.420 nan 0.000 0.233 57 P C 0.192 177.204 177.300 -0.481 0.000 1.167 57 P CA 0.606 63.375 63.100 -0.552 0.000 0.770 57 P CB 0.031 31.277 31.700 -0.758 0.000 0.837 58 F N -0.001 119.910 119.950 -0.066 0.000 2.664 58 F HA 0.322 4.850 4.527 0.003 0.000 0.301 58 F C 1.078 176.859 175.800 -0.032 0.000 1.126 58 F CA -0.095 57.879 58.000 -0.044 0.000 1.373 58 F CB -0.368 38.605 39.000 -0.045 0.000 1.042 58 F HN -0.063 nan 8.300 nan 0.000 0.535 59 Q N 0.580 120.404 119.800 0.041 0.000 2.292 59 Q HA 0.231 4.573 4.340 0.002 0.000 0.270 59 Q C -1.492 174.513 176.000 0.009 0.000 1.024 59 Q CA -0.517 55.303 55.803 0.029 0.000 0.768 59 Q CB 1.866 30.605 28.738 0.002 0.000 1.250 59 Q HN 0.006 nan 8.270 nan 0.000 0.447 60 D N 2.303 122.724 120.400 0.034 0.000 2.461 60 D HA 0.187 4.828 4.640 0.002 0.000 0.240 60 D C 0.041 176.369 176.300 0.046 0.000 1.094 60 D CA -0.317 53.709 54.000 0.043 0.000 0.868 60 D CB 0.765 41.604 40.800 0.065 0.000 1.062 60 D HN 0.443 nan 8.370 nan 0.000 0.530 61 N N 3.086 121.807 118.700 0.035 0.000 2.467 61 N HA -0.079 4.662 4.740 0.002 0.000 0.184 61 N C 1.000 176.540 175.510 0.050 0.000 1.106 61 N CA 0.108 53.179 53.050 0.034 0.000 0.892 61 N CB 0.274 38.773 38.487 0.018 0.000 0.969 61 N HN 0.551 nan 8.380 nan 0.000 0.454 62 N N 0.714 119.456 118.700 0.070 0.000 2.413 62 N HA -0.110 4.631 4.740 0.002 0.000 0.193 62 N C 0.672 176.260 175.510 0.130 0.000 1.043 62 N CA 1.952 55.055 53.050 0.087 0.000 0.910 62 N CB 0.436 38.976 38.487 0.090 0.000 1.111 62 N HN 0.154 nan 8.380 nan 0.000 0.452 63 S N -2.123 113.677 115.700 0.166 0.000 1.325 63 S HA -0.146 4.325 4.470 0.002 0.000 0.251 63 S C 1.136 175.900 174.600 0.273 0.000 0.776 63 S CA 0.324 58.646 58.200 0.203 0.000 1.037 63 S CB -1.889 61.459 63.200 0.246 0.000 1.120 63 S HN 0.528 nan 8.310 nan 0.000 0.495 64 H N 1.962 121.144 119.070 0.186 0.000 2.290 64 H HA -0.011 4.546 4.556 0.002 0.000 0.298 64 H C 2.256 177.680 175.328 0.159 0.000 1.087 64 H CA 2.561 58.718 56.048 0.181 0.000 1.291 64 H CB -0.845 28.976 29.762 0.097 0.000 1.369 64 H HN 0.637 nan 8.280 nan 0.000 0.492 65 G N -0.556 108.375 108.800 0.219 0.000 2.418 65 G HA2 -0.255 3.706 3.960 0.002 0.000 0.217 65 G HA3 -0.255 3.706 3.960 0.002 0.000 0.217 65 G C 1.780 176.722 174.900 0.070 0.000 1.158 65 G CA 1.368 46.548 45.100 0.133 0.000 0.771 65 G HN 0.429 nan 8.290 nan 0.000 0.545 66 T N -0.166 114.429 114.554 0.070 0.000 2.746 66 T HA -0.127 4.225 4.350 0.002 0.000 0.267 66 T C 2.029 176.711 174.700 -0.030 0.000 1.039 66 T CA 1.251 63.359 62.100 0.014 0.000 1.142 66 T CB -0.419 68.456 68.868 0.012 0.000 0.866 66 T HN 0.373 nan 8.240 nan 0.000 0.444 67 H N 0.826 119.840 119.070 -0.092 0.000 2.293 67 H HA -0.049 4.509 4.556 0.002 0.000 0.300 67 H C 2.315 177.569 175.328 -0.123 0.000 1.082 67 H CA 1.548 57.516 56.048 -0.133 0.000 1.308 67 H CB -0.408 29.273 29.762 -0.134 0.000 1.375 67 H HN 0.152 nan 8.280 nan 0.000 0.495 68 V N 1.283 121.217 119.914 0.034 0.000 2.332 68 V HA -0.282 3.839 4.120 0.002 0.000 0.248 68 V C 3.024 179.095 176.094 -0.039 0.000 1.055 68 V CA 1.644 63.933 62.300 -0.018 0.000 1.038 68 V CB -1.191 30.596 31.823 -0.059 0.000 0.651 68 V HN 0.564 nan 8.190 nan 0.000 0.450 69 A N 0.451 123.253 122.820 -0.031 0.000 1.902 69 A HA -0.098 4.224 4.320 0.002 0.000 0.217 69 A C 2.414 179.952 177.584 -0.077 0.000 1.181 69 A CA 1.918 53.937 52.037 -0.029 0.000 0.623 69 A CB -1.172 17.824 19.000 -0.006 0.000 0.818 69 A HN 0.541 nan 8.150 nan 0.000 0.443 70 G N -1.390 107.327 108.800 -0.138 0.000 2.422 70 G HA2 -0.107 3.855 3.960 0.002 0.000 0.218 70 G HA3 -0.107 3.855 3.960 0.002 0.000 0.218 70 G C 1.497 176.295 174.900 -0.170 0.000 1.140 70 G CA 1.554 46.549 45.100 -0.175 0.000 0.775 70 G HN 0.433 nan 8.290 nan 0.000 0.545 71 T N 0.596 115.032 114.554 -0.198 0.000 2.867 71 T HA -0.042 4.310 4.350 0.002 0.000 0.268 71 T C 2.540 177.116 174.700 -0.206 0.000 1.057 71 T CA 1.137 63.086 62.100 -0.251 0.000 1.136 71 T CB -0.005 68.671 68.868 -0.321 0.000 0.874 71 T HN 0.112 nan 8.240 nan 0.000 0.466 72 V N 0.685 120.525 119.914 -0.123 0.000 2.300 72 V HA 0.245 4.366 4.120 0.002 0.000 0.241 72 V C 1.825 177.899 176.094 -0.034 0.000 1.034 72 V CA 1.346 63.610 62.300 -0.060 0.000 1.021 72 V CB -0.463 31.354 31.823 -0.010 0.000 0.662 72 V HN 0.450 nan 8.190 nan 0.000 0.458 73 A N -0.430 122.367 122.820 -0.038 0.000 2.806 73 A HA 0.755 5.076 4.320 0.002 0.000 0.266 73 A C 0.453 178.009 177.584 -0.046 0.000 0.926 73 A CA 0.244 52.262 52.037 -0.031 0.000 1.068 73 A CB -0.233 18.764 19.000 -0.004 0.000 1.189 73 A HN 0.451 nan 8.150 nan 0.000 0.481 74 A N 0.526 123.308 122.820 -0.064 0.000 2.477 74 A HA 0.552 4.873 4.320 0.002 0.000 0.246 74 A C 0.352 177.909 177.584 -0.045 0.000 1.078 74 A CA -0.087 51.914 52.037 -0.059 0.000 0.770 74 A CB -0.135 18.823 19.000 -0.069 0.000 1.011 74 A HN 0.639 nan 8.150 nan 0.000 0.494 75 L N 1.638 122.845 121.223 -0.026 0.000 2.485 75 L HA 0.062 4.403 4.340 0.002 0.000 0.275 75 L C 0.443 177.290 176.870 -0.040 0.000 1.207 75 L CA -0.184 54.637 54.840 -0.032 0.000 0.855 75 L CB 0.234 42.286 42.059 -0.012 0.000 1.114 75 L HN 0.700 nan 8.230 nan 0.000 0.485 76 D N 2.885 123.247 120.400 -0.062 0.000 2.365 76 D HA 0.228 4.870 4.640 0.002 0.000 0.237 76 D C -0.406 175.869 176.300 -0.040 0.000 1.190 76 D CA -0.091 53.871 54.000 -0.063 0.000 0.867 76 D CB 0.297 41.037 40.800 -0.101 0.000 1.050 76 D HN 0.650 nan 8.370 nan 0.000 0.491 77 N N -0.060 118.623 118.700 -0.028 0.000 3.635 77 N HA 0.133 4.874 4.740 0.002 0.000 0.347 77 N C -0.357 175.143 175.510 -0.018 0.000 1.596 77 N CA -0.380 52.659 53.050 -0.018 0.000 0.778 77 N CB -0.154 38.328 38.487 -0.008 0.000 2.436 77 N HN 0.007 nan 8.380 nan 0.000 0.569 78 S N -1.100 114.593 115.700 -0.013 0.000 2.575 78 S HA 0.466 4.938 4.470 0.002 0.000 0.237 78 S C 0.485 175.073 174.600 -0.019 0.000 0.975 78 S CA -0.551 57.640 58.200 -0.016 0.000 0.960 78 S CB -1.326 61.867 63.200 -0.011 0.000 0.822 78 S HN 0.625 nan 8.310 nan 0.000 0.472 79 I N -4.196 116.364 120.570 -0.017 0.000 2.969 79 I HA 0.856 5.028 4.170 0.002 0.000 0.307 79 I C 0.735 176.804 176.117 -0.080 0.000 1.149 79 I CA -0.607 60.680 61.300 -0.021 0.000 1.008 79 I CB 1.215 39.244 38.000 0.048 0.000 1.232 79 I HN 0.242 nan 8.210 nan 0.000 0.435 80 G N 2.753 111.401 108.800 -0.253 0.000 2.634 80 G HA2 -0.196 3.766 3.960 0.002 0.000 0.309 80 G HA3 -0.196 3.766 3.960 0.002 0.000 0.309 80 G C 0.190 174.817 174.900 -0.456 0.000 1.265 80 G CA 1.233 45.907 45.100 -0.710 0.000 0.998 80 G HN 1.773 nan 8.290 nan 0.000 0.551 81 V N -2.292 117.439 119.914 -0.305 0.000 3.438 81 V HA 0.915 5.036 4.120 0.002 0.000 0.298 81 V C 0.162 176.210 176.094 -0.077 0.000 1.148 81 V CA -0.188 62.018 62.300 -0.156 0.000 0.994 81 V CB 1.595 33.352 31.823 -0.111 0.000 1.236 81 V HN 1.643 nan 8.190 nan 0.000 0.455 82 L N 0.579 121.769 121.223 -0.056 0.000 2.431 82 L HA 0.921 5.263 4.340 0.002 0.000 0.266 82 L C 0.222 177.075 176.870 -0.028 0.000 0.978 82 L CA 0.396 55.218 54.840 -0.030 0.000 0.822 82 L CB 1.454 43.517 42.059 0.007 0.000 1.310 82 L HN 1.113 nan 8.230 nan 0.000 0.409 83 G N 2.469 111.250 108.800 -0.032 0.000 2.522 83 G HA2 0.457 4.419 3.960 0.002 0.000 0.304 83 G HA3 0.457 4.419 3.960 0.002 0.000 0.304 83 G C 0.550 175.482 174.900 0.053 0.000 1.210 83 G CA -0.220 44.858 45.100 -0.036 0.000 0.960 83 G HN 0.527 nan 8.290 nan 0.000 0.497 84 V N 0.428 120.365 119.914 0.038 0.000 2.379 84 V HA 0.134 4.255 4.120 0.002 0.000 0.245 84 V C 1.805 178.042 176.094 0.238 0.000 1.044 84 V CA 2.025 64.405 62.300 0.134 0.000 1.036 84 V CB -0.259 31.595 31.823 0.052 0.000 0.664 84 V HN 0.813 nan 8.190 nan 0.000 0.453 85 A N -0.288 122.593 122.820 0.102 0.000 2.842 85 A HA 0.611 4.932 4.320 0.002 0.000 0.339 85 A C -1.848 175.726 177.584 -0.017 0.000 1.177 85 A CA -1.040 51.040 52.037 0.071 0.000 0.797 85 A CB 0.611 19.657 19.000 0.077 0.000 1.094 85 A HN 0.280 nan 8.150 nan 0.000 0.474 86 P HA -0.085 nan 4.420 nan 0.000 0.221 86 P C 1.033 178.288 177.300 -0.076 0.000 1.145 86 P CA 1.362 64.391 63.100 -0.118 0.000 0.795 86 P CB 0.392 31.961 31.700 -0.218 0.000 0.775 87 S N -1.498 114.165 115.700 -0.062 0.000 2.572 87 S HA 0.382 4.853 4.470 0.002 0.000 0.228 87 S C 0.816 175.419 174.600 0.005 0.000 0.963 87 S CA -0.404 57.778 58.200 -0.030 0.000 0.939 87 S CB -0.222 62.959 63.200 -0.032 0.000 0.804 87 S HN 0.115 nan 8.310 nan 0.000 0.480 88 A N 1.650 124.480 122.820 0.018 0.000 2.445 88 A HA 0.465 4.787 4.320 0.002 0.000 0.242 88 A C 0.386 178.007 177.584 0.061 0.000 1.075 88 A CA -0.199 51.870 52.037 0.053 0.000 0.777 88 A CB 0.192 19.230 19.000 0.063 0.000 1.013 88 A HN 0.256 nan 8.150 nan 0.000 0.493 89 S N 1.764 117.528 115.700 0.107 0.000 2.411 89 S HA 0.277 4.748 4.470 0.002 0.000 0.304 89 S C -0.182 174.519 174.600 0.169 0.000 1.098 89 S CA -0.318 57.949 58.200 0.111 0.000 1.068 89 S CB -0.242 63.076 63.200 0.197 0.000 1.032 89 S HN 0.535 nan 8.310 nan 0.000 0.511 90 L N 4.675 125.931 121.223 0.055 0.000 2.410 90 L HA 0.307 4.648 4.340 0.002 0.000 0.273 90 L C -1.024 175.855 176.870 0.015 0.000 1.144 90 L CA 0.311 55.205 54.840 0.091 0.000 0.863 90 L CB -0.172 41.910 42.059 0.039 0.000 1.140 90 L HN 0.512 nan 8.230 nan 0.000 0.463 91 Y N 3.482 123.883 120.300 0.169 0.000 2.328 91 Y HA 0.590 5.141 4.550 0.002 0.000 0.336 91 Y C 0.345 176.334 175.900 0.148 0.000 0.960 91 Y CA -0.889 57.348 58.100 0.227 0.000 1.134 91 Y CB 1.628 40.298 38.460 0.349 0.000 1.166 91 Y HN 0.662 nan 8.280 nan 0.000 0.464 92 A N 3.969 126.902 122.820 0.188 0.000 2.415 92 A HA 0.545 4.866 4.320 0.002 0.000 0.309 92 A C -0.771 176.737 177.584 -0.126 0.000 1.356 92 A CA -0.429 51.629 52.037 0.034 0.000 0.998 92 A CB -0.408 18.584 19.000 -0.012 0.000 1.145 92 A HN 0.527 nan 8.150 nan 0.000 0.545 93 V N 4.487 124.366 119.914 -0.059 0.000 2.277 93 V HA 0.173 4.294 4.120 0.002 0.000 0.269 93 V C 0.512 176.596 176.094 -0.017 0.000 1.036 93 V CA -0.492 61.737 62.300 -0.119 0.000 0.821 93 V CB 0.745 32.567 31.823 -0.002 0.000 1.052 93 V HN 0.850 nan 8.190 nan 0.000 0.462 94 K N 3.667 124.013 120.400 -0.091 0.000 2.315 94 K HA 0.266 4.587 4.320 0.002 0.000 0.291 94 K C 0.698 177.334 176.600 0.061 0.000 1.074 94 K CA -0.066 56.195 56.287 -0.043 0.000 0.936 94 K CB 0.895 33.303 32.500 -0.154 0.000 1.049 94 K HN 0.632 nan 8.250 nan 0.000 0.471 95 V N 2.615 122.617 119.914 0.147 0.000 3.556 95 V HA 0.300 4.422 4.120 0.002 0.000 0.287 95 V C 0.044 176.356 176.094 0.363 0.000 1.422 95 V CA -0.330 62.132 62.300 0.270 0.000 1.038 95 V CB -0.139 31.839 31.823 0.258 0.000 0.850 95 V HN 0.454 nan 8.190 nan 0.000 0.437 96 L N 0.958 122.322 121.223 0.235 0.000 2.333 96 L HA 0.914 5.255 4.340 0.002 0.000 0.269 96 L C 0.759 177.731 176.870 0.171 0.000 1.010 96 L CA -0.176 54.807 54.840 0.238 0.000 0.818 96 L CB 1.703 43.842 42.059 0.134 0.000 1.306 96 L HN 0.241 nan 8.230 nan 0.000 0.430 97 G N -0.233 108.686 108.800 0.198 0.000 2.671 97 G HA2 0.484 4.445 3.960 0.002 0.000 0.275 97 G HA3 0.484 4.445 3.960 0.002 0.000 0.275 97 G C 0.772 175.715 174.900 0.071 0.000 1.368 97 G CA 0.175 45.344 45.100 0.115 0.000 1.044 97 G HN 0.729 nan 8.290 nan 0.000 0.543 98 A N -0.257 122.593 122.820 0.050 0.000 1.972 98 A HA -0.046 4.275 4.320 0.002 0.000 0.219 98 A C 1.786 179.389 177.584 0.032 0.000 1.169 98 A CA 2.345 54.404 52.037 0.037 0.000 0.635 98 A CB -0.504 18.512 19.000 0.025 0.000 0.810 98 A HN 0.589 nan 8.150 nan 0.000 0.446 99 D N -2.352 118.068 120.400 0.033 0.000 2.340 99 D HA 0.291 4.932 4.640 0.002 0.000 0.220 99 D C 1.191 177.485 176.300 -0.009 0.000 1.039 99 D CA 0.860 54.867 54.000 0.011 0.000 0.866 99 D CB -0.575 40.231 40.800 0.010 0.000 0.913 99 D HN 0.732 nan 8.370 nan 0.000 0.523 100 G N -0.625 108.175 108.800 0.001 0.000 2.179 100 G HA2 -0.277 3.685 3.960 0.002 0.000 0.260 100 G HA3 -0.277 3.685 3.960 0.002 0.000 0.260 100 G C 0.317 175.196 174.900 -0.035 0.000 0.977 100 G CA 0.340 45.414 45.100 -0.043 0.000 0.641 100 G HN 0.441 nan 8.290 nan 0.000 0.533 101 S N -0.034 115.669 115.700 0.005 0.000 2.585 101 S HA 0.745 5.216 4.470 0.002 0.000 0.277 101 S C 0.493 175.126 174.600 0.055 0.000 1.241 101 S CA 0.193 58.386 58.200 -0.012 0.000 1.041 101 S CB 1.850 65.027 63.200 -0.039 0.000 0.987 101 S HN 1.512 nan 8.310 nan 0.000 0.512 102 G N 1.212 109.982 108.800 -0.049 0.000 2.696 102 G HA2 0.542 4.503 3.960 0.002 0.000 0.295 102 G HA3 0.542 4.503 3.960 0.002 0.000 0.295 102 G C -1.723 172.915 174.900 -0.436 0.000 1.398 102 G CA -0.719 44.327 45.100 -0.090 0.000 0.920 102 G HN 0.451 nan 8.290 nan 0.000 0.492 103 Q N 0.233 119.440 119.800 -0.987 0.000 2.227 103 Q HA 0.280 4.622 4.340 0.002 0.000 0.245 103 Q C 0.346 176.177 176.000 -0.283 0.000 0.926 103 Q CA -0.912 54.411 55.803 -0.800 0.000 0.895 103 Q CB 1.320 29.361 28.738 -1.161 0.000 1.230 103 Q HN 0.589 nan 8.270 nan 0.000 0.450 104 Y N 1.083 121.232 120.300 -0.251 0.000 2.274 104 Y HA -0.220 4.331 4.550 0.002 0.000 0.290 104 Y C 2.391 178.256 175.900 -0.059 0.000 1.145 104 Y CA 1.442 59.474 58.100 -0.113 0.000 1.203 104 Y CB -0.643 37.766 38.460 -0.085 0.000 0.984 104 Y HN 0.668 nan 8.280 nan 0.000 0.533 105 S N -1.402 114.347 115.700 0.082 0.000 2.382 105 S HA -0.190 4.281 4.470 0.002 0.000 0.228 105 S C 1.815 176.557 174.600 0.238 0.000 1.027 105 S CA 1.120 59.394 58.200 0.124 0.000 0.991 105 S CB -0.881 62.396 63.200 0.129 0.000 0.823 105 S HN 0.400 nan 8.310 nan 0.000 0.469 106 W N 1.887 123.232 121.300 0.074 0.000 2.379 106 W HA 0.253 4.913 4.660 0.001 0.000 0.307 106 W C 2.303 178.830 176.519 0.014 0.000 1.200 106 W CA -0.677 56.715 57.345 0.077 0.000 1.297 106 W CB -1.277 28.245 29.460 0.102 0.000 1.140 106 W HN 0.301 nan 8.180 nan 0.000 0.507 107 I N -0.190 120.531 120.570 0.251 0.000 2.179 107 I HA -0.305 3.866 4.170 0.002 0.000 0.242 107 I C 2.248 178.371 176.117 0.011 0.000 1.088 107 I CA 1.432 62.809 61.300 0.128 0.000 1.357 107 I CB -0.737 37.342 38.000 0.132 0.000 1.051 107 I HN -0.162 nan 8.210 nan 0.000 0.409 108 I N 0.944 121.512 120.570 -0.003 0.000 2.226 108 I HA -0.295 3.877 4.170 0.002 0.000 0.245 108 I C 2.179 178.235 176.117 -0.101 0.000 1.100 108 I CA 1.304 62.573 61.300 -0.052 0.000 1.374 108 I CB -0.448 37.530 38.000 -0.037 0.000 1.057 108 I HN 0.294 nan 8.210 nan 0.000 0.413 109 N N 0.876 119.490 118.700 -0.143 0.000 2.244 109 N HA -0.096 4.645 4.740 0.002 0.000 0.183 109 N C 1.882 176.924 175.510 -0.780 0.000 1.016 109 N CA 1.444 54.284 53.050 -0.350 0.000 0.866 109 N CB -0.555 37.765 38.487 -0.279 0.000 0.980 109 N HN 0.426 nan 8.380 nan 0.000 0.430 110 G N 1.091 109.484 108.800 -0.678 0.000 2.408 110 G HA2 -0.116 3.845 3.960 0.002 0.000 0.217 110 G HA3 -0.116 3.845 3.960 0.002 0.000 0.217 110 G C 1.633 176.462 174.900 -0.118 0.000 1.150 110 G CA 0.211 44.989 45.100 -0.537 0.000 0.776 110 G HN 0.253 nan 8.290 nan 0.000 0.542 111 I N 0.475 120.999 120.570 -0.076 0.000 2.315 111 I HA -0.089 4.083 4.170 0.002 0.000 0.248 111 I C 2.661 178.780 176.117 0.004 0.000 1.117 111 I CA 0.806 62.107 61.300 0.000 0.000 1.404 111 I CB -0.124 37.866 38.000 -0.016 0.000 1.071 111 I HN 0.092 nan 8.210 nan 0.000 0.419 112 E N 0.120 120.296 120.200 -0.041 0.000 2.077 112 E HA -0.269 4.083 4.350 0.002 0.000 0.193 112 E C 1.816 178.435 176.600 0.032 0.000 0.989 112 E CA 1.391 57.778 56.400 -0.022 0.000 0.800 112 E CB -0.348 29.329 29.700 -0.038 0.000 0.746 112 E HN 0.637 nan 8.360 nan 0.000 0.452 113 W N 1.665 122.883 121.300 -0.136 0.000 2.358 113 W HA -0.150 4.511 4.660 0.002 0.000 0.303 113 W C 2.371 178.884 176.519 -0.010 0.000 1.208 113 W CA 2.231 59.569 57.345 -0.012 0.000 1.274 113 W CB -0.207 29.325 29.460 0.120 0.000 1.138 113 W HN 0.047 nan 8.180 nan 0.000 0.515 114 A N 0.518 123.499 122.820 0.268 0.000 1.940 114 A HA -0.198 4.123 4.320 0.002 0.000 0.219 114 A C 1.934 179.430 177.584 -0.147 0.000 1.176 114 A CA 2.075 54.156 52.037 0.074 0.000 0.631 114 A CB -0.961 18.145 19.000 0.177 0.000 0.814 114 A HN 0.442 nan 8.150 nan 0.000 0.446 115 I N -0.473 120.036 120.570 -0.102 0.000 2.233 115 I HA -0.203 3.968 4.170 0.002 0.000 0.243 115 I C 2.912 178.930 176.117 -0.164 0.000 1.093 115 I CA 1.058 62.291 61.300 -0.111 0.000 1.380 115 I CB -0.379 37.581 38.000 -0.066 0.000 1.067 115 I HN 0.311 nan 8.210 nan 0.000 0.413 116 A N 0.541 123.244 122.820 -0.195 0.000 2.015 116 A HA -0.118 4.203 4.320 0.002 0.000 0.219 116 A C 1.757 179.167 177.584 -0.290 0.000 1.163 116 A CA 1.360 53.275 52.037 -0.204 0.000 0.646 116 A CB -0.570 18.330 19.000 -0.167 0.000 0.806 116 A HN 0.466 nan 8.150 nan 0.000 0.448 117 N N 0.579 118.989 118.700 -0.484 0.000 2.322 117 N HA 0.011 4.753 4.740 0.002 0.000 0.216 117 N C -0.887 174.371 175.510 -0.420 0.000 1.144 117 N CA 0.132 52.846 53.050 -0.560 0.000 0.830 117 N CB -0.258 37.584 38.487 -1.075 0.000 1.034 117 N HN 0.547 nan 8.380 nan 0.000 0.484 118 N N 1.090 119.618 118.700 -0.287 0.000 2.666 118 N HA -0.173 4.568 4.740 0.002 0.000 0.274 118 N C -0.564 174.830 175.510 -0.194 0.000 1.043 118 N CA 0.450 53.385 53.050 -0.192 0.000 0.782 118 N CB -0.370 38.040 38.487 -0.129 0.000 0.912 118 N HN 0.201 nan 8.380 nan 0.000 0.556 119 M N 0.666 120.149 119.600 -0.194 0.000 2.235 119 M HA 0.106 4.588 4.480 0.002 0.000 0.351 119 M C 1.205 177.469 176.300 -0.060 0.000 1.178 119 M CA 0.102 55.315 55.300 -0.146 0.000 1.143 119 M CB 0.782 33.323 32.600 -0.098 0.000 1.530 119 M HN 0.243 nan 8.290 nan 0.000 0.461 120 D N 1.226 121.613 120.400 -0.021 0.000 2.240 120 D HA 0.086 4.728 4.640 0.002 0.000 0.206 120 D C 0.078 176.398 176.300 0.033 0.000 0.963 120 D CA 1.091 55.100 54.000 0.014 0.000 0.863 120 D CB 0.755 41.575 40.800 0.034 0.000 0.973 120 D HN 0.300 nan 8.370 nan 0.000 0.501 121 V N 1.347 121.287 119.914 0.043 0.000 2.841 121 V HA 0.429 4.550 4.120 0.002 0.000 0.310 121 V C -0.341 175.795 176.094 0.069 0.000 1.090 121 V CA -0.766 61.570 62.300 0.060 0.000 0.930 121 V CB 2.942 34.809 31.823 0.074 0.000 1.014 121 V HN -0.116 nan 8.190 nan 0.000 0.425 122 I N 3.137 123.749 120.570 0.071 0.000 2.465 122 I HA 0.461 4.633 4.170 0.002 0.000 0.291 122 I C -0.649 175.520 176.117 0.086 0.000 1.014 122 I CA -0.418 60.932 61.300 0.085 0.000 1.093 122 I CB 2.113 40.156 38.000 0.072 0.000 1.267 122 I HN 0.752 nan 8.210 nan 0.000 0.431 123 N N 6.968 125.727 118.700 0.099 0.000 2.407 123 N HA 0.523 5.264 4.740 0.002 0.000 0.277 123 N C -1.260 174.312 175.510 0.103 0.000 0.995 123 N CA -0.482 52.625 53.050 0.095 0.000 0.903 123 N CB 1.195 39.737 38.487 0.092 0.000 1.218 123 N HN 0.496 nan 8.380 nan 0.000 0.487 124 M N 2.579 122.238 119.600 0.098 0.000 2.158 124 M HA 0.216 4.698 4.480 0.002 0.000 0.326 124 M C -0.391 175.979 176.300 0.116 0.000 1.014 124 M CA -0.397 54.966 55.300 0.106 0.000 0.961 124 M CB 1.168 33.821 32.600 0.089 0.000 1.327 124 M HN 0.434 nan 8.290 nan 0.000 0.393 125 S N 3.903 119.694 115.700 0.151 0.000 3.697 125 S HA 0.385 4.856 4.470 0.002 0.000 0.207 125 S C -0.371 174.365 174.600 0.227 0.000 1.459 125 S CA -0.407 57.909 58.200 0.193 0.000 1.122 125 S CB -0.931 62.397 63.200 0.212 0.000 1.311 125 S HN 0.559 nan 8.310 nan 0.000 0.487 126 L N -2.707 118.599 121.223 0.138 0.000 2.765 126 L HA 1.075 5.417 4.340 0.002 0.000 0.263 126 L C -0.393 176.530 176.870 0.088 0.000 1.068 126 L CA -0.774 54.123 54.840 0.095 0.000 0.903 126 L CB 0.792 42.911 42.059 0.100 0.000 1.512 126 L HN 0.140 nan 8.230 nan 0.000 0.404 127 G N -2.021 106.834 108.800 0.092 0.000 2.328 127 G HA2 0.679 4.641 3.960 0.002 0.000 0.295 127 G HA3 0.679 4.641 3.960 0.002 0.000 0.295 127 G C -1.382 173.598 174.900 0.133 0.000 1.413 127 G CA 0.011 45.182 45.100 0.118 0.000 0.817 127 G HN 1.388 nan 8.290 nan 0.000 0.546 128 G N -1.172 107.744 108.800 0.193 0.000 2.690 128 G HA2 0.769 4.730 3.960 0.002 0.000 0.291 128 G HA3 0.769 4.730 3.960 0.002 0.000 0.291 128 G C -1.964 173.052 174.900 0.193 0.000 1.403 128 G CA -0.643 44.554 45.100 0.162 0.000 0.864 128 G HN 0.482 nan 8.290 nan 0.000 0.480 129 P HA 0.093 nan 4.420 nan 0.000 0.233 129 P C 0.394 177.848 177.300 0.256 0.000 1.167 129 P CA 0.446 63.627 63.100 0.136 0.000 0.770 129 P CB 0.525 32.257 31.700 0.052 0.000 0.837 130 S N -0.920 114.912 115.700 0.220 0.000 2.568 130 S HA 0.659 5.131 4.470 0.002 0.000 0.293 130 S C 0.415 174.885 174.600 -0.217 0.000 1.089 130 S CA -0.590 57.634 58.200 0.040 0.000 0.945 130 S CB 2.121 65.316 63.200 -0.009 0.000 1.077 130 S HN 0.111 nan 8.310 nan 0.000 0.485 131 G N 0.465 108.843 108.800 -0.704 0.000 2.702 131 G HA2 0.728 4.690 3.960 0.002 0.000 0.254 131 G HA3 0.728 4.690 3.960 0.002 0.000 0.254 131 G C -0.718 174.088 174.900 -0.156 0.000 1.380 131 G CA -0.583 44.090 45.100 -0.713 0.000 1.042 131 G HN 0.769 nan 8.290 nan 0.000 0.557 132 S N -3.054 112.592 115.700 -0.090 0.000 2.558 132 S HA 0.493 4.964 4.470 0.002 0.000 0.277 132 S C 0.771 175.338 174.600 -0.054 0.000 1.143 132 S CA 0.545 58.727 58.200 -0.030 0.000 0.865 132 S CB 1.155 64.366 63.200 0.018 0.000 1.102 132 S HN 1.434 nan 8.310 nan 0.000 0.454 133 A N 2.743 125.532 122.820 -0.051 0.000 2.015 133 A HA 0.301 4.623 4.320 0.002 0.000 0.219 133 A C 2.135 179.664 177.584 -0.091 0.000 1.163 133 A CA 1.831 53.824 52.037 -0.074 0.000 0.646 133 A CB -1.066 17.904 19.000 -0.052 0.000 0.806 133 A HN 1.370 nan 8.150 nan 0.000 0.448 134 A N -0.628 122.151 122.820 -0.068 0.000 1.968 134 A HA 0.092 4.413 4.320 0.002 0.000 0.217 134 A C 2.075 179.597 177.584 -0.105 0.000 1.169 134 A CA 1.476 53.471 52.037 -0.070 0.000 0.638 134 A CB -0.441 18.537 19.000 -0.037 0.000 0.812 134 A HN 0.609 nan 8.150 nan 0.000 0.446 135 L N -0.216 120.927 121.223 -0.133 0.000 2.072 135 L HA -0.005 4.336 4.340 0.002 0.000 0.205 135 L C 2.254 179.035 176.870 -0.149 0.000 1.079 135 L CA 2.361 57.106 54.840 -0.158 0.000 0.752 135 L CB -0.409 41.487 42.059 -0.272 0.000 0.906 135 L HN 0.398 nan 8.230 nan 0.000 0.436 136 K N -0.463 119.766 120.400 -0.284 0.000 2.032 136 K HA -0.190 4.131 4.320 0.002 0.000 0.209 136 K C 1.972 178.342 176.600 -0.383 0.000 1.048 136 K CA 1.476 57.347 56.287 -0.695 0.000 0.927 136 K CB -0.251 31.828 32.500 -0.701 0.000 0.712 136 K HN 0.455 nan 8.250 nan 0.000 0.441 137 A N 0.912 123.593 122.820 -0.231 0.000 1.898 137 A HA -0.060 4.261 4.320 0.002 0.000 0.216 137 A C 2.315 179.830 177.584 -0.114 0.000 1.181 137 A CA 1.730 53.677 52.037 -0.150 0.000 0.620 137 A CB -0.774 18.160 19.000 -0.109 0.000 0.819 137 A HN 0.484 nan 8.150 nan 0.000 0.442 138 A N 0.052 122.811 122.820 -0.103 0.000 1.883 138 A HA -0.058 4.264 4.320 0.002 0.000 0.217 138 A C 2.357 179.904 177.584 -0.061 0.000 1.186 138 A CA 2.513 54.507 52.037 -0.073 0.000 0.624 138 A CB -1.310 17.648 19.000 -0.070 0.000 0.822 138 A HN 1.165 nan 8.150 nan 0.000 0.444 139 V N -2.089 117.786 119.914 -0.065 0.000 2.453 139 V HA -0.150 3.971 4.120 0.002 0.000 0.247 139 V C 1.752 177.819 176.094 -0.046 0.000 1.048 139 V CA 2.315 64.597 62.300 -0.031 0.000 1.049 139 V CB -0.930 30.911 31.823 0.030 0.000 0.672 139 V HN 0.356 nan 8.190 nan 0.000 0.457 140 D N 0.740 121.085 120.400 -0.091 0.000 2.144 140 D HA -0.131 4.510 4.640 0.002 0.000 0.200 140 D C 2.117 178.383 176.300 -0.057 0.000 0.978 140 D CA 1.841 55.792 54.000 -0.082 0.000 0.833 140 D CB -0.234 40.497 40.800 -0.115 0.000 0.961 140 D HN 0.578 nan 8.370 nan 0.000 0.470 141 K N 0.548 120.913 120.400 -0.059 0.000 2.097 141 K HA -0.082 4.239 4.320 0.002 0.000 0.206 141 K C 1.953 178.531 176.600 -0.037 0.000 1.049 141 K CA 1.147 57.407 56.287 -0.047 0.000 0.933 141 K CB 0.010 32.482 32.500 -0.048 0.000 0.717 141 K HN 0.020 nan 8.250 nan 0.000 0.442 142 A N 0.557 123.358 122.820 -0.031 0.000 1.902 142 A HA -0.107 4.214 4.320 0.002 0.000 0.217 142 A C 2.199 179.773 177.584 -0.016 0.000 1.181 142 A CA 1.604 53.628 52.037 -0.022 0.000 0.623 142 A CB -0.555 18.440 19.000 -0.009 0.000 0.818 142 A HN 0.171 nan 8.150 nan 0.000 0.443 143 V N -0.256 119.649 119.914 -0.015 0.000 2.358 143 V HA -0.187 3.935 4.120 0.002 0.000 0.246 143 V C 3.022 179.106 176.094 -0.017 0.000 1.047 143 V CA 1.745 64.038 62.300 -0.011 0.000 1.035 143 V CB -1.141 30.676 31.823 -0.009 0.000 0.658 143 V HN 0.601 nan 8.190 nan 0.000 0.452 144 A N -0.452 122.354 122.820 -0.024 0.000 1.972 144 A HA -0.163 4.159 4.320 0.002 0.000 0.219 144 A C 2.209 179.780 177.584 -0.022 0.000 1.169 144 A CA 1.989 54.011 52.037 -0.024 0.000 0.635 144 A CB -0.449 18.534 19.000 -0.029 0.000 0.810 144 A HN 0.510 nan 8.150 nan 0.000 0.446 145 S N -1.162 114.524 115.700 -0.023 0.000 2.710 145 S HA 0.378 4.850 4.470 0.002 0.000 0.224 145 S C 1.268 175.857 174.600 -0.018 0.000 0.948 145 S CA 0.609 58.794 58.200 -0.024 0.000 0.949 145 S CB -0.173 63.008 63.200 -0.033 0.000 0.778 145 S HN 1.555 nan 8.310 nan 0.000 0.498 146 G N 1.041 109.835 108.800 -0.010 0.000 2.143 146 G HA2 -0.248 3.714 3.960 0.002 0.000 0.248 146 G HA3 -0.248 3.714 3.960 0.002 0.000 0.248 146 G C 0.074 174.978 174.900 0.006 0.000 0.991 146 G CA 0.149 45.249 45.100 0.000 0.000 0.689 146 G HN 0.444 nan 8.290 nan 0.000 0.522 147 V N 0.341 120.256 119.914 0.001 0.000 2.539 147 V HA 0.549 4.670 4.120 0.002 0.000 0.292 147 V C 0.879 176.986 176.094 0.021 0.000 1.045 147 V CA -0.808 61.497 62.300 0.009 0.000 0.945 147 V CB 1.967 33.790 31.823 -0.000 0.000 0.993 147 V HN 0.209 nan 8.190 nan 0.000 0.464 148 V N 5.270 125.204 119.914 0.034 0.000 2.368 148 V HA 0.246 4.368 4.120 0.002 0.000 0.266 148 V C -0.000 176.121 176.094 0.045 0.000 1.045 148 V CA -0.315 62.010 62.300 0.042 0.000 0.899 148 V CB 1.308 33.165 31.823 0.056 0.000 1.006 148 V HN 0.620 nan 8.190 nan 0.000 0.470 149 V N 6.583 126.523 119.914 0.042 0.000 2.350 149 V HA 0.407 4.528 4.120 0.002 0.000 0.276 149 V C 0.073 176.199 176.094 0.054 0.000 1.028 149 V CA -0.448 61.882 62.300 0.049 0.000 0.860 149 V CB 1.498 33.349 31.823 0.046 0.000 0.990 149 V HN 0.587 nan 8.190 nan 0.000 0.453 150 V N 3.873 123.823 119.914 0.061 0.000 2.630 150 V HA 0.957 5.079 4.120 0.002 0.000 0.305 150 V C 0.289 176.422 176.094 0.064 0.000 1.046 150 V CA -0.272 62.065 62.300 0.061 0.000 0.934 150 V CB 1.746 33.610 31.823 0.068 0.000 1.003 150 V HN 1.044 nan 8.190 nan 0.000 0.451 151 A N 2.715 125.569 122.820 0.057 0.000 2.574 151 A HA 0.878 5.199 4.320 0.002 0.000 0.297 151 A C -0.472 177.140 177.584 0.046 0.000 1.062 151 A CA -0.245 51.825 52.037 0.056 0.000 0.686 151 A CB 1.487 20.513 19.000 0.044 0.000 1.285 151 A HN 1.455 nan 8.150 nan 0.000 0.403 152 A N 0.761 123.616 122.820 0.058 0.000 2.409 152 A HA 0.568 4.890 4.320 0.002 0.000 0.267 152 A C 1.358 178.951 177.584 0.015 0.000 1.127 152 A CA 0.351 52.422 52.037 0.056 0.000 0.795 152 A CB 0.060 19.111 19.000 0.086 0.000 1.061 152 A HN 2.248 nan 8.150 nan 0.000 0.502 153 A N 2.546 125.363 122.820 -0.005 0.000 1.978 153 A HA 0.400 4.721 4.320 0.002 0.000 0.220 153 A C 1.504 179.055 177.584 -0.055 0.000 1.170 153 A CA 1.868 53.870 52.037 -0.058 0.000 0.636 153 A CB -0.790 18.166 19.000 -0.073 0.000 0.810 153 A HN 2.803 nan 8.150 nan 0.000 0.448 154 G N -2.127 106.673 108.800 0.000 0.000 2.459 154 G HA2 0.059 4.020 3.960 0.002 0.000 0.685 154 G HA3 0.059 4.020 3.960 0.002 0.000 0.685 154 G C -0.776 174.159 174.900 0.059 0.000 1.303 154 G CA -0.212 44.894 45.100 0.010 0.000 0.907 154 G HN 0.232 nan 8.290 nan 0.000 0.632 155 N N 0.246 118.985 118.700 0.066 0.000 2.538 155 N HA 0.170 4.911 4.740 0.002 0.000 0.291 155 N C 0.701 176.271 175.510 0.100 0.000 1.323 155 N CA -0.073 53.059 53.050 0.136 0.000 0.934 155 N CB 1.169 39.682 38.487 0.043 0.000 1.255 155 N HN 0.700 nan 8.380 nan 0.000 0.509 156 E N 0.201 120.434 120.200 0.056 0.000 2.479 156 E HA 0.138 4.489 4.350 0.002 0.000 0.193 156 E C 1.059 177.685 176.600 0.044 0.000 1.049 156 E CA -0.224 56.196 56.400 0.034 0.000 0.870 156 E CB 0.364 30.064 29.700 -0.000 0.000 0.944 156 E HN 0.451 nan 8.360 nan 0.000 0.492 157 G N 1.735 110.571 108.800 0.060 0.000 2.633 157 G HA2 -0.335 3.626 3.960 0.002 0.000 0.263 157 G HA3 -0.335 3.626 3.960 0.002 0.000 0.263 157 G C 0.295 175.224 174.900 0.047 0.000 1.310 157 G CA 0.066 45.199 45.100 0.055 0.000 0.914 157 G HN 0.298 nan 8.290 nan 0.000 0.569 158 T N -3.114 111.491 114.554 0.086 0.000 2.899 158 T HA 0.616 4.968 4.350 0.002 0.000 0.284 158 T C 0.500 175.257 174.700 0.095 0.000 1.004 158 T CA 0.623 62.800 62.100 0.128 0.000 1.043 158 T CB 1.883 70.882 68.868 0.218 0.000 1.013 158 T HN 1.796 nan 8.240 nan 0.000 0.518 159 S N 1.063 116.827 115.700 0.106 0.000 2.407 159 S HA 0.552 5.024 4.470 0.002 0.000 0.166 159 S C 0.826 175.472 174.600 0.077 0.000 1.445 159 S CA 0.250 58.495 58.200 0.075 0.000 1.260 159 S CB -1.018 62.213 63.200 0.052 0.000 1.401 159 S HN 1.680 nan 8.310 nan 0.000 0.379 160 G N 2.380 111.224 108.800 0.073 0.000 2.652 160 G HA2 -0.311 3.650 3.960 0.002 0.000 0.278 160 G HA3 -0.311 3.650 3.960 0.002 0.000 0.278 160 G C 0.699 175.624 174.900 0.042 0.000 1.263 160 G CA 0.655 45.784 45.100 0.048 0.000 0.966 160 G HN 1.635 nan 8.290 nan 0.000 0.544 161 S N -0.077 115.640 115.700 0.028 0.000 2.730 161 S HA 0.614 5.086 4.470 0.002 0.000 0.244 161 S C 0.590 175.255 174.600 0.109 0.000 1.022 161 S CA 0.962 59.147 58.200 -0.025 0.000 1.014 161 S CB 0.338 63.503 63.200 -0.058 0.000 0.963 161 S HN 1.961 nan 8.310 nan 0.000 0.540 162 S N 1.075 116.876 115.700 0.169 0.000 2.690 162 S HA 0.702 5.173 4.470 0.002 0.000 0.291 162 S C -0.074 174.633 174.600 0.178 0.000 1.138 162 S CA -0.601 57.708 58.200 0.182 0.000 1.013 162 S CB 1.433 64.681 63.200 0.080 0.000 1.053 162 S HN 0.227 nan 8.310 nan 0.000 0.539 163 S N 0.259 115.974 115.700 0.024 0.000 2.545 163 S HA 0.414 4.885 4.470 0.002 0.000 0.275 163 S C 0.826 175.345 174.600 -0.134 0.000 1.299 163 S CA -0.066 58.030 58.200 -0.173 0.000 1.048 163 S CB 0.093 63.165 63.200 -0.214 0.000 0.938 163 S HN 0.962 nan 8.310 nan 0.000 0.496 164 T N 1.226 115.674 114.554 -0.177 0.000 3.145 164 T HA 0.267 4.619 4.350 0.002 0.000 0.281 164 T C 0.086 174.690 174.700 -0.159 0.000 1.003 164 T CA -0.306 61.720 62.100 -0.123 0.000 0.901 164 T CB -0.200 68.624 68.868 -0.073 0.000 1.112 164 T HN 0.339 nan 8.240 nan 0.000 0.535 165 V N 2.391 122.165 119.914 -0.233 0.000 2.572 165 V HA 0.564 4.685 4.120 0.002 0.000 0.291 165 V C 1.334 177.239 176.094 -0.315 0.000 1.039 165 V CA -0.072 62.075 62.300 -0.254 0.000 1.055 165 V CB 0.626 32.270 31.823 -0.299 0.000 0.969 165 V HN 0.621 nan 8.190 nan 0.000 0.482 166 G N 3.351 111.998 108.800 -0.254 0.000 2.532 166 G HA2 0.507 4.468 3.960 0.002 0.000 0.291 166 G HA3 0.507 4.468 3.960 0.002 0.000 0.291 166 G C -1.255 173.390 174.900 -0.424 0.000 1.349 166 G CA -0.494 44.446 45.100 -0.267 0.000 1.038 166 G HN 0.516 nan 8.290 nan 0.000 0.518 167 Y N -0.308 119.917 120.300 -0.125 0.000 2.419 167 Y HA 0.359 4.910 4.550 0.003 0.000 0.328 167 Y C -1.113 174.732 175.900 -0.092 0.000 1.162 167 Y CA -1.984 55.987 58.100 -0.215 0.000 1.174 167 Y CB 2.311 40.624 38.460 -0.244 0.000 1.228 167 Y HN 0.298 nan 8.280 nan 0.000 0.473 168 P HA -0.039 nan 4.420 nan 0.000 0.245 168 P C 0.784 178.049 177.300 -0.060 0.000 1.212 168 P CA 1.003 64.137 63.100 0.057 0.000 0.774 168 P CB 0.074 31.872 31.700 0.162 0.000 0.999 169 A N 1.099 123.853 122.820 -0.109 0.000 2.024 169 A HA -0.188 4.133 4.320 0.002 0.000 0.220 169 A C 2.312 179.762 177.584 -0.223 0.000 1.164 169 A CA 1.534 53.496 52.037 -0.125 0.000 0.643 169 A CB -1.124 17.811 19.000 -0.109 0.000 0.806 169 A HN 0.149 nan 8.150 nan 0.000 0.451 170 K N -1.605 118.512 120.400 -0.472 0.000 2.362 170 K HA -0.065 4.256 4.320 0.002 0.000 0.200 170 K C -0.509 175.923 176.600 -0.281 0.000 1.046 170 K CA 0.186 56.147 56.287 -0.543 0.000 0.952 170 K CB -0.154 31.683 32.500 -1.106 0.000 0.753 170 K HN 0.504 nan 8.250 nan 0.000 0.466 171 Y N 0.638 120.924 120.300 -0.024 0.000 2.397 171 Y HA 0.080 4.631 4.550 0.002 0.000 0.335 171 Y C -1.526 174.369 175.900 -0.008 0.000 1.213 171 Y CA -2.620 55.495 58.100 0.024 0.000 1.391 171 Y CB 0.206 38.699 38.460 0.054 0.000 1.293 171 Y HN -0.012 nan 8.280 nan 0.000 0.557 172 P HA -0.158 nan 4.420 nan 0.000 0.218 172 P C 1.322 178.659 177.300 0.062 0.000 1.149 172 P CA 2.091 65.239 63.100 0.079 0.000 0.817 172 P CB 0.193 31.929 31.700 0.059 0.000 0.785 173 S N -1.955 113.791 115.700 0.076 0.000 2.453 173 S HA 0.001 4.473 4.470 0.002 0.000 0.231 173 S C 0.856 175.488 174.600 0.054 0.000 1.005 173 S CA 0.291 58.518 58.200 0.044 0.000 0.949 173 S CB -0.972 62.238 63.200 0.017 0.000 0.774 173 S HN -0.114 nan 8.310 nan 0.000 0.510 174 V N 2.712 122.677 119.914 0.085 0.000 2.439 174 V HA 0.368 4.490 4.120 0.002 0.000 0.282 174 V C 0.136 176.253 176.094 0.038 0.000 1.039 174 V CA -0.846 61.495 62.300 0.069 0.000 0.913 174 V CB 1.256 33.139 31.823 0.099 0.000 0.983 174 V HN 0.406 nan 8.190 nan 0.000 0.460 175 I N 4.669 125.258 120.570 0.032 0.000 2.471 175 I HA 0.214 4.385 4.170 0.002 0.000 0.294 175 I C 0.927 177.052 176.117 0.014 0.000 1.123 175 I CA 0.238 61.551 61.300 0.022 0.000 1.336 175 I CB 0.545 38.564 38.000 0.032 0.000 1.430 175 I HN 0.729 nan 8.210 nan 0.000 0.533 176 A N 7.431 130.245 122.820 -0.010 0.000 2.347 176 A HA 0.506 4.827 4.320 0.002 0.000 0.287 176 A C -0.163 177.412 177.584 -0.015 0.000 1.199 176 A CA -0.326 51.694 52.037 -0.029 0.000 0.851 176 A CB 0.325 19.279 19.000 -0.077 0.000 1.118 176 A HN 0.483 nan 8.150 nan 0.000 0.525 177 V N 3.265 123.183 119.914 0.007 0.000 2.398 177 V HA 0.639 4.760 4.120 0.002 0.000 0.286 177 V C 1.010 177.116 176.094 0.020 0.000 1.026 177 V CA 0.061 62.376 62.300 0.024 0.000 0.868 177 V CB 1.306 33.163 31.823 0.057 0.000 0.982 177 V HN 1.077 nan 8.190 nan 0.000 0.443 178 G N 2.670 111.473 108.800 0.005 0.000 2.552 178 G HA2 0.770 4.732 3.960 0.002 0.000 0.318 178 G HA3 0.770 4.732 3.960 0.002 0.000 0.318 178 G C -0.703 174.206 174.900 0.015 0.000 1.240 178 G CA -0.328 44.765 45.100 -0.011 0.000 1.002 178 G HN 1.071 nan 8.290 nan 0.000 0.493 179 A N -0.898 121.916 122.820 -0.010 0.000 2.350 179 A HA 0.762 5.084 4.320 0.002 0.000 0.324 179 A C -0.273 177.273 177.584 -0.064 0.000 1.118 179 A CA -0.482 51.559 52.037 0.007 0.000 0.783 179 A CB 1.547 20.621 19.000 0.124 0.000 1.236 179 A HN 1.834 nan 8.150 nan 0.000 0.457 180 V N 0.080 119.998 119.914 0.006 0.000 2.864 180 V HA 0.791 4.913 4.120 0.002 0.000 0.314 180 V C -0.462 175.686 176.094 0.089 0.000 1.073 180 V CA -0.851 61.470 62.300 0.036 0.000 0.956 180 V CB 1.667 33.549 31.823 0.098 0.000 1.023 180 V HN 0.959 nan 8.190 nan 0.000 0.435 181 D N 1.785 122.234 120.400 0.081 0.000 2.511 181 D HA 0.297 4.939 4.640 0.002 0.000 0.276 181 D C 1.501 177.858 176.300 0.095 0.000 1.220 181 D CA 0.155 54.222 54.000 0.112 0.000 1.077 181 D CB 0.589 41.411 40.800 0.037 0.000 1.126 181 D HN 0.727 nan 8.370 nan 0.000 0.583 182 S N -0.939 114.691 115.700 -0.117 0.000 2.399 182 S HA -0.220 4.251 4.470 0.002 0.000 0.231 182 S C 1.847 176.403 174.600 -0.073 0.000 1.022 182 S CA 1.369 59.424 58.200 -0.242 0.000 0.983 182 S CB -1.054 61.744 63.200 -0.670 0.000 0.803 182 S HN 0.604 nan 8.310 nan 0.000 0.480 183 S N 1.521 117.188 115.700 -0.055 0.000 2.522 183 S HA 0.063 4.535 4.470 0.002 0.000 0.227 183 S C 0.658 175.266 174.600 0.013 0.000 0.986 183 S CA 0.549 58.736 58.200 -0.022 0.000 0.929 183 S CB -0.635 62.550 63.200 -0.024 0.000 0.769 183 S HN 0.505 nan 8.310 nan 0.000 0.529 184 N N 0.123 118.849 118.700 0.044 0.000 2.994 184 N HA -0.131 4.611 4.740 0.002 0.000 0.246 184 N C -0.521 175.069 175.510 0.133 0.000 1.061 184 N CA 1.041 54.139 53.050 0.079 0.000 0.845 184 N CB -1.506 37.008 38.487 0.043 0.000 1.119 184 N HN 0.721 nan 8.380 nan 0.000 0.551 185 Q N 1.427 121.292 119.800 0.108 0.000 2.243 185 Q HA 0.343 4.684 4.340 0.002 0.000 0.252 185 Q C 0.195 176.248 176.000 0.088 0.000 0.909 185 Q CA -0.530 55.352 55.803 0.133 0.000 0.922 185 Q CB 0.905 29.675 28.738 0.054 0.000 1.215 185 Q HN 0.244 nan 8.270 nan 0.000 0.427 186 R N 2.721 123.254 120.500 0.055 0.000 2.522 186 R HA 0.296 4.637 4.340 0.002 0.000 0.284 186 R C -0.821 175.344 176.300 -0.224 0.000 1.032 186 R CA 0.318 56.296 56.100 -0.204 0.000 1.049 186 R CB 0.243 30.233 30.300 -0.518 0.000 0.956 186 R HN 0.756 nan 8.270 nan 0.000 0.422 187 A N 3.379 125.985 122.820 -0.356 0.000 2.488 187 A HA 0.075 4.397 4.320 0.002 0.000 0.249 187 A C 1.383 178.595 177.584 -0.621 0.000 1.083 187 A CA 0.272 51.940 52.037 -0.616 0.000 0.768 187 A CB 0.443 18.716 19.000 -1.213 0.000 1.017 187 A HN 1.009 nan 8.150 nan 0.000 0.496 188 S N 2.038 117.503 115.700 -0.391 0.000 2.440 188 S HA -0.221 4.250 4.470 0.002 0.000 0.238 188 S C 1.297 175.831 174.600 -0.111 0.000 1.010 188 S CA 1.820 59.914 58.200 -0.177 0.000 0.972 188 S CB -0.793 62.381 63.200 -0.044 0.000 0.774 188 S HN 1.113 nan 8.310 nan 0.000 0.501 189 F N 1.878 121.833 119.950 0.009 0.000 2.512 189 F HA 0.427 4.956 4.527 0.002 0.000 0.296 189 F C 1.092 176.886 175.800 -0.010 0.000 1.110 189 F CA -0.410 57.592 58.000 0.002 0.000 1.446 189 F CB -1.209 37.793 39.000 0.004 0.000 1.092 189 F HN 0.125 nan 8.300 nan 0.000 0.554 190 S N 1.373 116.962 115.700 -0.186 0.000 2.563 190 S HA 0.091 4.562 4.470 0.002 0.000 0.294 190 S C 0.509 175.085 174.600 -0.040 0.000 1.279 190 S CA -0.386 57.778 58.200 -0.060 0.000 1.069 190 S CB -0.063 62.997 63.200 -0.233 0.000 0.828 190 S HN 0.387 nan 8.310 nan 0.000 0.497 191 S N 2.700 118.386 115.700 -0.025 0.000 2.579 191 S HA 0.390 4.861 4.470 0.002 0.000 0.275 191 S C 0.051 174.539 174.600 -0.187 0.000 1.345 191 S CA -0.435 57.712 58.200 -0.088 0.000 1.031 191 S CB 0.769 63.911 63.200 -0.097 0.000 0.892 191 S HN 0.797 nan 8.310 nan 0.000 0.529 192 V N -0.573 119.179 119.914 -0.269 0.000 3.046 192 V HA 1.103 5.224 4.120 0.002 0.000 0.316 192 V C 0.224 175.851 176.094 -0.779 0.000 1.104 192 V CA -0.297 61.698 62.300 -0.509 0.000 1.006 192 V CB 1.189 32.694 31.823 -0.531 0.000 1.058 192 V HN 1.169 nan 8.190 nan 0.000 0.440 193 G N 1.326 109.357 108.800 -1.281 0.000 2.350 193 G HA2 0.356 4.318 3.960 0.002 0.000 0.304 193 G HA3 0.356 4.318 3.960 0.002 0.000 0.304 193 G C -2.764 171.591 174.900 -0.908 0.000 1.421 193 G CA 0.064 44.345 45.100 -1.366 0.000 0.934 193 G HN 0.586 nan 8.290 nan 0.000 0.632 194 P HA 0.002 nan 4.420 nan 0.000 0.226 194 P C 0.830 178.024 177.300 -0.178 0.000 1.153 194 P CA 1.137 64.104 63.100 -0.222 0.000 0.777 194 P CB 0.314 31.975 31.700 -0.065 0.000 0.794 195 E N -0.683 119.380 120.200 -0.228 0.000 2.481 195 E HA 0.044 4.396 4.350 0.002 0.000 0.195 195 E C 0.658 177.164 176.600 -0.157 0.000 1.047 195 E CA -0.160 56.137 56.400 -0.172 0.000 0.867 195 E CB -0.551 29.028 29.700 -0.202 0.000 0.858 195 E HN 0.154 nan 8.360 nan 0.000 0.513 196 L N 1.140 122.248 121.223 -0.191 0.000 2.416 196 L HA 0.035 4.376 4.340 0.002 0.000 0.272 196 L C 0.500 177.325 176.870 -0.075 0.000 1.161 196 L CA 0.751 55.506 54.840 -0.142 0.000 0.845 196 L CB 0.699 42.649 42.059 -0.182 0.000 1.119 196 L HN -0.073 nan 8.230 nan 0.000 0.464 197 D N 2.682 123.058 120.400 -0.040 0.000 2.856 197 D HA 0.160 4.802 4.640 0.002 0.000 0.283 197 D C -0.102 176.206 176.300 0.015 0.000 1.051 197 D CA 1.145 55.139 54.000 -0.010 0.000 0.965 197 D CB 0.605 41.401 40.800 -0.006 0.000 1.201 197 D HN 0.380 nan 8.370 nan 0.000 0.474 198 V N -1.970 117.956 119.914 0.020 0.000 3.160 198 V HA 0.670 4.792 4.120 0.002 0.000 0.310 198 V C -0.962 175.158 176.094 0.043 0.000 1.181 198 V CA -0.967 61.358 62.300 0.041 0.000 1.047 198 V CB 2.762 34.611 31.823 0.044 0.000 1.068 198 V HN -0.152 nan 8.190 nan 0.000 0.441 199 M N 1.577 121.214 119.600 0.062 0.000 2.535 199 M HA 0.929 5.411 4.480 0.002 0.000 0.314 199 M C -0.304 176.023 176.300 0.044 0.000 1.153 199 M CA -0.411 54.924 55.300 0.058 0.000 0.924 199 M CB 1.759 34.422 32.600 0.105 0.000 1.710 199 M HN 1.289 nan 8.290 nan 0.000 0.451 200 A N 2.690 125.521 122.820 0.019 0.000 2.556 200 A HA 0.928 5.250 4.320 0.002 0.000 0.294 200 A C -2.865 174.648 177.584 -0.117 0.000 1.091 200 A CA -1.558 50.451 52.037 -0.047 0.000 0.704 200 A CB 1.435 20.435 19.000 0.001 0.000 1.300 200 A HN 0.498 nan 8.150 nan 0.000 0.406 201 P HA 0.259 nan 4.420 nan 0.000 0.264 201 P C 0.716 177.925 177.300 -0.151 0.000 1.183 201 P CA 1.038 63.991 63.100 -0.246 0.000 0.763 201 P CB 0.740 32.128 31.700 -0.520 0.000 0.807 202 G N 1.544 110.396 108.800 0.087 0.000 3.873 202 G HA2 0.184 4.146 3.960 0.002 0.000 0.232 202 G HA3 0.184 4.146 3.960 0.002 0.000 0.232 202 G C -0.479 174.622 174.900 0.334 0.000 1.097 202 G CA 0.075 45.301 45.100 0.210 0.000 0.889 202 G HN 0.395 nan 8.290 nan 0.000 0.532 203 V N 1.001 121.124 119.914 0.348 0.000 2.427 203 V HA 0.551 4.672 4.120 0.002 0.000 0.286 203 V C 0.929 177.244 176.094 0.368 0.000 1.034 203 V CA -0.311 62.210 62.300 0.368 0.000 0.893 203 V CB 1.309 33.306 31.823 0.289 0.000 0.982 203 V HN 0.307 nan 8.190 nan 0.000 0.452 204 S N 4.064 119.942 115.700 0.297 0.000 3.405 204 S HA -0.129 4.342 4.470 0.002 0.000 0.373 204 S C 0.099 174.893 174.600 0.323 0.000 0.939 204 S CA 0.138 58.507 58.200 0.282 0.000 1.295 204 S CB -1.009 62.337 63.200 0.243 0.000 0.919 204 S HN 0.452 nan 8.310 nan 0.000 0.535 208 T N 1.332 115.669 114.554 -0.363 0.000 2.919 208 T HA 0.655 5.006 4.350 0.002 0.000 0.302 208 T C -0.151 174.380 174.700 -0.281 0.000 1.031 208 T CA -0.312 61.547 62.100 -0.402 0.000 1.127 208 T CB 0.015 68.497 68.868 -0.643 0.000 0.952 208 T HN 0.504 nan 8.240 nan 0.000 0.540 209 L N 2.790 123.889 121.223 -0.206 0.000 2.350 209 L HA 0.528 4.870 4.340 0.002 0.000 0.260 209 L C -2.485 174.395 176.870 0.016 0.000 1.015 209 L CA -3.123 51.678 54.840 -0.065 0.000 0.821 209 L CB 2.615 44.637 42.059 -0.061 0.000 1.370 209 L HN 0.419 nan 8.230 nan 0.000 0.416 210 P HA 0.090 nan 4.420 nan 0.000 0.266 210 P C 0.084 177.389 177.300 0.008 0.000 1.195 210 P CA 0.506 63.637 63.100 0.051 0.000 0.768 210 P CB 0.500 32.227 31.700 0.046 0.000 0.838 211 G N 2.828 111.615 108.800 -0.022 0.000 2.368 211 G HA2 -0.284 3.678 3.960 0.002 0.000 0.290 211 G HA3 -0.284 3.678 3.960 0.002 0.000 0.290 211 G C 0.390 175.182 174.900 -0.181 0.000 1.098 211 G CA 0.027 45.076 45.100 -0.085 0.000 1.073 211 G HN 0.737 nan 8.290 nan 0.000 0.511 212 N N -1.257 117.208 118.700 -0.391 0.000 2.707 212 N HA -0.198 4.544 4.740 0.002 0.000 0.253 212 N C 0.379 175.620 175.510 -0.448 0.000 0.998 212 N CA 2.162 54.819 53.050 -0.656 0.000 0.751 212 N CB -0.524 37.723 38.487 -0.399 0.000 0.920 212 N HN 0.980 nan 8.380 nan 0.000 0.539 213 K N 0.103 120.286 120.400 -0.361 0.000 2.352 213 K HA 0.540 4.862 4.320 0.002 0.000 0.240 213 K C -1.025 175.207 176.600 -0.613 0.000 1.017 213 K CA -0.641 55.448 56.287 -0.330 0.000 0.851 213 K CB 1.242 33.670 32.500 -0.120 0.000 1.261 213 K HN 0.080 nan 8.250 nan 0.000 0.451 214 Y N -1.005 119.333 120.300 0.063 0.000 2.421 214 Y HA 0.566 5.118 4.550 0.003 0.000 0.339 214 Y C 0.126 176.015 175.900 -0.017 0.000 0.996 214 Y CA -0.884 57.216 58.100 0.000 0.000 1.046 214 Y CB 2.703 41.164 38.460 0.003 0.000 1.226 214 Y HN 0.722 nan 8.280 nan 0.000 0.445 215 G N 0.556 109.391 108.800 0.058 0.000 2.720 215 G HA2 0.670 4.631 3.960 0.002 0.000 0.295 215 G HA3 0.670 4.631 3.960 0.002 0.000 0.295 215 G C -1.836 173.085 174.900 0.035 0.000 1.437 215 G CA -0.772 44.339 45.100 0.018 0.000 0.886 215 G HN 0.769 nan 8.290 nan 0.000 0.509 216 A N 0.515 123.386 122.820 0.085 0.000 2.306 216 A HA 0.839 5.160 4.320 0.002 0.000 0.314 216 A C -1.382 176.336 177.584 0.223 0.000 1.164 216 A CA -0.437 51.711 52.037 0.186 0.000 0.822 216 A CB 0.731 19.845 19.000 0.190 0.000 1.130 216 A HN 0.624 nan 8.150 nan 0.000 0.496 217 Y N -0.009 120.313 120.300 0.038 0.000 2.545 217 Y HA 0.584 5.136 4.550 0.002 0.000 0.348 217 Y C 0.134 176.019 175.900 -0.025 0.000 1.002 217 Y CA -1.706 56.318 58.100 -0.126 0.000 1.039 217 Y CB 2.371 40.558 38.460 -0.455 0.000 1.271 217 Y HN 0.595 nan 8.280 nan 0.000 0.467 218 S N 0.767 116.516 115.700 0.081 0.000 2.473 218 S HA 0.911 5.382 4.470 0.002 0.000 0.307 218 S C -0.133 174.334 174.600 -0.222 0.000 1.094 218 S CA -0.499 57.726 58.200 0.042 0.000 1.070 218 S CB 1.783 65.029 63.200 0.077 0.000 1.019 218 S HN 1.049 nan 8.310 nan 0.000 0.480 219 G N 0.658 109.409 108.800 -0.081 0.000 2.325 219 G HA2 0.320 4.281 3.960 0.002 0.000 0.297 219 G HA3 0.320 4.281 3.960 0.002 0.000 0.297 219 G C 0.247 175.277 174.900 0.218 0.000 1.448 219 G CA -0.110 44.888 45.100 -0.171 0.000 0.838 219 G HN 0.604 nan 8.290 nan 0.000 0.579 220 T N -1.982 112.722 114.554 0.249 0.000 3.085 220 T HA 0.070 4.421 4.350 0.002 0.000 0.263 220 T C 2.159 176.953 174.700 0.157 0.000 1.127 220 T CA 1.917 64.149 62.100 0.221 0.000 1.103 220 T CB 0.120 69.092 68.868 0.172 0.000 0.921 220 T HN 0.365 nan 8.240 nan 0.000 0.510 221 S N 1.139 116.924 115.700 0.142 0.000 2.428 221 S HA 0.108 4.580 4.470 0.002 0.000 0.230 221 S C 1.632 176.305 174.600 0.122 0.000 1.014 221 S CA 0.917 59.209 58.200 0.152 0.000 0.957 221 S CB -0.319 63.031 63.200 0.251 0.000 0.784 221 S HN 0.393 nan 8.310 nan 0.000 0.499 222 M N 0.473 120.162 119.600 0.149 0.000 2.510 222 M HA 0.323 4.805 4.480 0.002 0.000 0.256 222 M C 1.909 178.377 176.300 0.279 0.000 1.132 222 M CA 0.315 55.734 55.300 0.199 0.000 1.105 222 M CB -0.475 32.266 32.600 0.234 0.000 1.375 222 M HN 0.261 nan 8.290 nan 0.000 0.477 223 A N -0.825 122.133 122.820 0.231 0.000 1.840 223 A HA -0.107 4.215 4.320 0.002 0.000 0.214 223 A C 2.313 180.036 177.584 0.232 0.000 1.198 223 A CA 1.850 54.013 52.037 0.211 0.000 0.608 223 A CB -1.193 17.890 19.000 0.139 0.000 0.839 223 A HN 0.376 nan 8.150 nan 0.000 0.443 224 S N 0.131 115.929 115.700 0.162 0.000 2.393 224 S HA -0.158 4.314 4.470 0.002 0.000 0.235 224 S C -0.122 174.551 174.600 0.122 0.000 1.061 224 S CA 2.129 60.406 58.200 0.127 0.000 1.129 224 S CB -0.973 62.291 63.200 0.107 0.000 1.011 224 S HN 0.507 nan 8.310 nan 0.000 0.436 225 P HA -0.100 nan 4.420 nan 0.000 0.221 225 P C 0.473 177.763 177.300 -0.016 0.000 1.145 225 P CA 1.425 64.538 63.100 0.022 0.000 0.795 225 P CB -0.320 31.357 31.700 -0.038 0.000 0.775 226 H N -0.722 118.369 119.070 0.035 0.000 2.395 226 H HA -0.031 4.526 4.556 0.002 0.000 0.299 226 H C 1.965 177.317 175.328 0.039 0.000 1.070 226 H CA 1.126 57.190 56.048 0.028 0.000 1.356 226 H CB -0.747 29.024 29.762 0.014 0.000 1.401 226 H HN -0.075 nan 8.280 nan 0.000 0.524 227 V N 0.266 120.280 119.914 0.167 0.000 2.591 227 V HA -0.102 4.019 4.120 0.002 0.000 0.249 227 V C 2.424 178.573 176.094 0.091 0.000 1.053 227 V CA 1.237 63.606 62.300 0.114 0.000 1.068 227 V CB -0.674 31.206 31.823 0.096 0.000 0.689 227 V HN 0.536 nan 8.190 nan 0.000 0.462 228 A N 0.871 123.741 122.820 0.083 0.000 1.873 228 A HA -0.015 4.306 4.320 0.002 0.000 0.215 228 A C 2.411 180.037 177.584 0.070 0.000 1.186 228 A CA 1.801 53.882 52.037 0.074 0.000 0.616 228 A CB -1.177 17.864 19.000 0.069 0.000 0.823 228 A HN 0.481 nan 8.150 nan 0.000 0.442 229 G N -0.374 108.460 108.800 0.057 0.000 2.421 229 G HA2 -0.005 3.957 3.960 0.002 0.000 0.216 229 G HA3 -0.005 3.957 3.960 0.002 0.000 0.216 229 G C 1.778 176.725 174.900 0.079 0.000 1.171 229 G CA 1.530 46.665 45.100 0.058 0.000 0.775 229 G HN 0.813 nan 8.290 nan 0.000 0.543 230 A N 1.199 124.069 122.820 0.083 0.000 1.948 230 A HA 0.155 4.476 4.320 0.002 0.000 0.220 230 A C 2.796 180.429 177.584 0.081 0.000 1.177 230 A CA 2.455 54.542 52.037 0.083 0.000 0.636 230 A CB -0.775 18.276 19.000 0.086 0.000 0.815 230 A HN 0.864 nan 8.150 nan 0.000 0.449 231 A N -0.459 122.412 122.820 0.084 0.000 1.969 231 A HA 0.221 4.542 4.320 0.002 0.000 0.218 231 A C 2.433 180.069 177.584 0.086 0.000 1.169 231 A CA 1.857 53.949 52.037 0.091 0.000 0.635 231 A CB -0.809 18.243 19.000 0.086 0.000 0.810 231 A HN 1.046 nan 8.150 nan 0.000 0.445 232 A N -0.362 122.506 122.820 0.080 0.000 1.968 232 A HA 0.085 4.406 4.320 0.002 0.000 0.217 232 A C 2.108 179.735 177.584 0.071 0.000 1.169 232 A CA 1.212 53.295 52.037 0.076 0.000 0.638 232 A CB -0.452 18.596 19.000 0.079 0.000 0.812 232 A HN 0.460 nan 8.150 nan 0.000 0.446 233 L N -0.621 120.648 121.223 0.077 0.000 2.072 233 L HA -0.124 4.218 4.340 0.002 0.000 0.205 233 L C 2.435 179.302 176.870 -0.005 0.000 1.079 233 L CA 1.044 55.928 54.840 0.074 0.000 0.752 233 L CB -0.503 41.614 42.059 0.097 0.000 0.906 233 L HN 0.357 nan 8.230 nan 0.000 0.436 234 I N -0.126 120.446 120.570 0.002 0.000 2.179 234 I HA -0.324 3.847 4.170 0.002 0.000 0.242 234 I C 2.427 178.493 176.117 -0.085 0.000 1.088 234 I CA 1.421 62.698 61.300 -0.038 0.000 1.357 234 I CB -0.229 37.817 38.000 0.078 0.000 1.051 234 I HN 0.224 nan 8.210 nan 0.000 0.409 235 L N 0.488 121.711 121.223 -0.001 0.000 2.191 235 L HA -0.188 4.153 4.340 0.002 0.000 0.212 235 L C 2.666 179.512 176.870 -0.041 0.000 1.103 235 L CA 1.519 56.361 54.840 0.004 0.000 0.769 235 L CB -0.509 41.586 42.059 0.060 0.000 0.908 235 L HN 0.391 nan 8.230 nan 0.000 0.438 236 S N -1.128 114.552 115.700 -0.033 0.000 2.461 236 S HA -0.153 4.319 4.470 0.002 0.000 0.228 236 S C 1.883 176.452 174.600 -0.051 0.000 1.005 236 S CA 0.563 58.773 58.200 0.018 0.000 0.942 236 S CB 0.015 63.288 63.200 0.122 0.000 0.776 236 S HN 0.380 nan 8.310 nan 0.000 0.514 237 K N 0.851 121.014 120.400 -0.395 0.000 2.099 237 K HA 0.053 4.374 4.320 0.002 0.000 0.203 237 K C 0.255 176.389 176.600 -0.777 0.000 1.047 237 K CA 0.628 56.386 56.287 -0.881 0.000 0.963 237 K CB 0.085 31.819 32.500 -1.276 0.000 0.759 237 K HN 0.467 nan 8.250 nan 0.000 0.451 238 H N 1.162 119.884 119.070 -0.580 0.000 2.360 238 H HA 0.168 4.726 4.556 0.002 0.000 0.233 238 H C -2.116 172.988 175.328 -0.374 0.000 1.473 238 H CA -1.757 53.877 56.048 -0.690 0.000 1.352 238 H CB 1.319 30.036 29.762 -1.742 0.000 1.493 238 H HN 0.262 nan 8.280 nan 0.000 0.533 239 P HA -0.157 nan 4.420 nan 0.000 0.225 239 P C 1.012 178.349 177.300 0.060 0.000 1.148 239 P CA 0.901 63.996 63.100 -0.008 0.000 0.779 239 P CB 0.320 32.017 31.700 -0.006 0.000 0.780 240 N N -1.977 116.774 118.700 0.086 0.000 2.461 240 N HA -0.088 4.653 4.740 0.002 0.000 0.188 240 N C 0.116 175.824 175.510 0.331 0.000 1.134 240 N CA 0.099 53.253 53.050 0.172 0.000 0.878 240 N CB -0.568 38.016 38.487 0.163 0.000 0.972 240 N HN 0.060 nan 8.380 nan 0.000 0.456 241 W N 3.194 124.522 121.300 0.048 0.000 2.216 241 W HA 0.217 4.878 4.660 0.002 0.000 0.326 241 W C 0.977 177.501 176.519 0.008 0.000 1.319 241 W CA -0.918 56.439 57.345 0.019 0.000 1.213 241 W CB 0.192 29.655 29.460 0.006 0.000 1.171 241 W HN -0.091 nan 8.180 nan 0.000 0.557 242 T N 0.208 114.840 114.554 0.129 0.000 2.882 242 T HA 0.044 4.395 4.350 0.002 0.000 0.287 242 T C 1.318 176.044 174.700 0.043 0.000 1.014 242 T CA -0.474 61.657 62.100 0.052 0.000 1.049 242 T CB 0.857 69.716 68.868 -0.014 0.000 1.001 242 T HN 0.452 nan 8.240 nan 0.000 0.525 243 N N 1.337 120.057 118.700 0.033 0.000 2.272 243 N HA -0.152 4.590 4.740 0.002 0.000 0.185 243 N C 1.378 176.885 175.510 -0.004 0.000 1.014 243 N CA 1.716 54.784 53.050 0.030 0.000 0.870 243 N CB -1.533 36.967 38.487 0.022 0.000 0.975 243 N HN 0.698 nan 8.380 nan 0.000 0.433 244 T N 0.818 115.348 114.554 -0.039 0.000 2.821 244 T HA -0.076 4.276 4.350 0.002 0.000 0.267 244 T C 1.849 176.467 174.700 -0.136 0.000 1.046 244 T CA 1.142 63.199 62.100 -0.072 0.000 1.139 244 T CB -0.150 68.671 68.868 -0.077 0.000 0.871 244 T HN 0.363 nan 8.240 nan 0.000 0.454 245 Q N 0.164 119.835 119.800 -0.215 0.000 2.187 245 Q HA 0.020 4.361 4.340 0.002 0.000 0.199 245 Q C 2.497 178.284 176.000 -0.354 0.000 0.957 245 Q CA 0.667 56.194 55.803 -0.459 0.000 0.857 245 Q CB -0.151 28.066 28.738 -0.869 0.000 0.929 245 Q HN 0.323 nan 8.270 nan 0.000 0.453 246 V N 0.757 120.640 119.914 -0.053 0.000 2.307 246 V HA -0.269 3.853 4.120 0.002 0.000 0.245 246 V C 2.295 178.415 176.094 0.044 0.000 1.045 246 V CA 1.910 64.290 62.300 0.134 0.000 1.024 246 V CB -0.497 31.426 31.823 0.166 0.000 0.651 246 V HN 0.305 nan 8.190 nan 0.000 0.449 247 R N 0.856 121.356 120.500 -0.001 0.000 2.075 247 R HA -0.180 4.162 4.340 0.002 0.000 0.230 247 R C 2.641 178.923 176.300 -0.029 0.000 1.140 247 R CA 2.165 58.262 56.100 -0.006 0.000 0.928 247 R CB -0.516 29.777 30.300 -0.012 0.000 0.834 247 R HN 0.649 nan 8.270 nan 0.000 0.429 248 S N -0.426 115.230 115.700 -0.073 0.000 2.419 248 S HA -0.146 4.326 4.470 0.002 0.000 0.235 248 S C 2.073 176.628 174.600 -0.076 0.000 1.019 248 S CA 1.565 59.717 58.200 -0.081 0.000 0.982 248 S CB -0.344 62.789 63.200 -0.110 0.000 0.789 248 S HN 0.346 nan 8.310 nan 0.000 0.490 249 S N 1.184 116.830 115.700 -0.090 0.000 2.383 249 S HA 0.166 4.638 4.470 0.002 0.000 0.227 249 S C 1.725 176.340 174.600 0.026 0.000 1.026 249 S CA 0.805 58.985 58.200 -0.033 0.000 0.981 249 S CB -0.512 62.708 63.200 0.033 0.000 0.818 249 S HN 0.575 nan 8.310 nan 0.000 0.472 250 L N 0.686 121.930 121.223 0.035 0.000 2.141 250 L HA -0.006 4.335 4.340 0.002 0.000 0.209 250 L C 2.367 179.254 176.870 0.030 0.000 1.094 250 L CA 1.206 56.073 54.840 0.044 0.000 0.763 250 L CB -0.298 41.792 42.059 0.052 0.000 0.908 250 L HN 0.378 nan 8.230 nan 0.000 0.437 251 E N -0.683 119.526 120.200 0.014 0.000 2.276 251 E HA -0.046 4.306 4.350 0.002 0.000 0.193 251 E C 1.317 177.921 176.600 0.007 0.000 0.983 251 E CA 0.169 56.577 56.400 0.012 0.000 0.861 251 E CB 0.194 29.896 29.700 0.004 0.000 0.817 251 E HN 0.399 nan 8.360 nan 0.000 0.485 252 N N 0.454 119.154 118.700 -0.001 0.000 2.412 252 N HA -0.046 4.696 4.740 0.002 0.000 0.184 252 N C 1.154 176.667 175.510 0.004 0.000 1.101 252 N CA 0.972 54.019 53.050 -0.005 0.000 0.881 252 N CB 0.583 39.057 38.487 -0.021 0.000 0.969 252 N HN 0.156 nan 8.380 nan 0.000 0.459 253 T N -2.778 111.784 114.554 0.013 0.000 3.182 253 T HA 0.114 4.465 4.350 0.002 0.000 0.277 253 T C 0.652 175.365 174.700 0.021 0.000 1.013 253 T CA -0.515 61.596 62.100 0.020 0.000 0.900 253 T CB -0.426 68.460 68.868 0.030 0.000 1.098 253 T HN 0.034 nan 8.240 nan 0.000 0.543 254 T N 0.522 115.089 114.554 0.020 0.000 2.802 254 T HA 0.336 4.687 4.350 0.002 0.000 0.305 254 T C 0.091 174.799 174.700 0.014 0.000 1.053 254 T CA -0.326 61.788 62.100 0.023 0.000 1.058 254 T CB 0.614 69.499 68.868 0.028 0.000 0.988 254 T HN 0.126 nan 8.240 nan 0.000 0.539 255 T N 3.042 117.604 114.554 0.012 0.000 2.738 255 T HA 0.254 4.605 4.350 0.002 0.000 0.298 255 T C 0.315 175.005 174.700 -0.017 0.000 0.962 255 T CA -0.783 61.316 62.100 -0.002 0.000 0.972 255 T CB 0.336 69.205 68.868 0.002 0.000 0.928 255 T HN 0.397 nan 8.240 nan 0.000 0.474 256 K N 3.813 124.195 120.400 -0.030 0.000 2.448 256 K HA 0.194 4.515 4.320 0.002 0.000 0.278 256 K C 0.579 177.104 176.600 -0.125 0.000 1.009 256 K CA 0.056 56.309 56.287 -0.056 0.000 0.995 256 K CB 0.980 33.454 32.500 -0.044 0.000 0.917 256 K HN 0.566 nan 8.250 nan 0.000 0.481 257 L N 0.321 121.401 121.223 -0.239 0.000 2.694 257 L HA 0.229 4.571 4.340 0.002 0.000 0.228 257 L C 1.108 177.527 176.870 -0.752 0.000 1.048 257 L CA 0.125 54.669 54.840 -0.494 0.000 0.887 257 L CB 0.667 42.355 42.059 -0.619 0.000 1.265 257 L HN 0.827 nan 8.230 nan 0.000 0.492 258 G N -1.074 107.298 108.800 -0.713 0.000 2.494 258 G HA2 0.147 4.109 3.960 0.002 0.000 0.308 258 G HA3 0.147 4.109 3.960 0.002 0.000 0.308 258 G C -2.012 172.915 174.900 0.045 0.000 1.263 258 G CA -0.509 44.365 45.100 -0.376 0.000 0.840 258 G HN -0.143 nan 8.290 nan 0.000 0.479 259 D N -0.225 120.323 120.400 0.246 0.000 2.443 259 D HA 0.299 4.941 4.640 0.002 0.000 0.239 259 D C 2.018 178.548 176.300 0.383 0.000 1.136 259 D CA 0.870 55.046 54.000 0.293 0.000 0.879 259 D CB 1.310 42.311 40.800 0.336 0.000 1.195 259 D HN 0.452 nan 8.370 nan 0.000 0.443 260 S N 2.927 118.781 115.700 0.257 0.000 2.419 260 S HA -0.235 4.236 4.470 0.002 0.000 0.235 260 S C 1.956 176.659 174.600 0.171 0.000 1.019 260 S CA 0.433 58.753 58.200 0.200 0.000 0.982 260 S CB -0.571 62.703 63.200 0.123 0.000 0.789 260 S HN 0.611 nan 8.310 nan 0.000 0.490 261 F N 1.144 121.127 119.950 0.054 0.000 2.293 261 F HA 0.064 4.593 4.527 0.002 0.000 0.300 261 F C 1.413 176.952 175.800 -0.435 0.000 1.086 261 F CA 0.921 58.816 58.000 -0.176 0.000 1.375 261 F CB -0.019 38.866 39.000 -0.192 0.000 1.045 261 F HN 0.186 nan 8.300 nan 0.000 0.516 262 Y N -3.704 116.697 120.300 0.168 0.000 2.444 262 Y HA 0.148 4.700 4.550 0.003 0.000 0.252 262 Y C 0.720 176.438 175.900 -0.304 0.000 1.091 262 Y CA 0.145 58.208 58.100 -0.061 0.000 1.276 262 Y CB -0.102 38.336 38.460 -0.037 0.000 1.170 262 Y HN -0.026 nan 8.280 nan 0.000 0.517 263 Y N -0.935 119.438 120.300 0.123 0.000 2.499 263 Y HA 0.434 4.985 4.550 0.002 0.000 0.253 263 Y C 1.641 177.555 175.900 0.023 0.000 1.105 263 Y CA -0.095 58.043 58.100 0.064 0.000 1.240 263 Y CB 0.699 39.204 38.460 0.075 0.000 1.289 263 Y HN 0.091 nan 8.280 nan 0.000 0.534 264 G N 1.168 110.047 108.800 0.132 0.000 2.550 264 G HA2 -0.415 3.547 3.960 0.002 0.000 0.277 264 G HA3 -0.415 3.547 3.960 0.002 0.000 0.277 264 G C 0.851 175.808 174.900 0.095 0.000 1.190 264 G CA 0.716 45.858 45.100 0.069 0.000 0.971 264 G HN 0.192 nan 8.290 nan 0.000 0.559 265 K N 1.891 122.332 120.400 0.067 0.000 2.459 265 K HA 0.475 4.796 4.320 0.002 0.000 0.193 265 K C 1.319 177.955 176.600 0.060 0.000 1.030 265 K CA 1.995 58.314 56.287 0.053 0.000 1.026 265 K CB -0.149 32.372 32.500 0.033 0.000 0.809 265 K HN 2.021 nan 8.250 nan 0.000 0.504 266 G N -0.047 108.810 108.800 0.096 0.000 2.352 266 G HA2 -0.146 3.815 3.960 0.002 0.000 0.324 266 G HA3 -0.146 3.815 3.960 0.002 0.000 0.324 266 G C -1.784 173.172 174.900 0.094 0.000 1.249 266 G CA -0.564 44.592 45.100 0.093 0.000 1.053 266 G HN 0.124 nan 8.290 nan 0.000 0.492 267 L N 1.350 122.616 121.223 0.072 0.000 2.331 267 L HA 0.723 5.064 4.340 0.002 0.000 0.278 267 L C 1.009 177.906 176.870 0.045 0.000 1.106 267 L CA -0.561 54.317 54.840 0.063 0.000 0.824 267 L CB 0.602 42.694 42.059 0.056 0.000 1.142 267 L HN 0.937 nan 8.230 nan 0.000 0.443 268 I N 2.139 122.737 120.570 0.045 0.000 2.692 268 I HA 0.305 4.477 4.170 0.002 0.000 0.284 268 I C -0.123 176.018 176.117 0.039 0.000 1.159 268 I CA 0.199 61.525 61.300 0.044 0.000 1.423 268 I CB 0.384 38.416 38.000 0.054 0.000 1.380 268 I HN 0.704 nan 8.210 nan 0.000 0.580 269 N N 5.037 123.760 118.700 0.038 0.000 2.573 269 N HA 0.165 4.906 4.740 0.002 0.000 0.262 269 N C 0.064 175.596 175.510 0.036 0.000 1.029 269 N CA -0.530 52.539 53.050 0.032 0.000 0.882 269 N CB 1.943 40.446 38.487 0.027 0.000 1.204 269 N HN 0.700 nan 8.380 nan 0.000 0.519 270 V N 3.723 123.658 119.914 0.034 0.000 2.809 270 V HA -0.108 4.014 4.120 0.002 0.000 0.256 270 V C 2.137 178.246 176.094 0.025 0.000 1.080 270 V CA 1.876 64.198 62.300 0.035 0.000 1.102 270 V CB -0.213 31.631 31.823 0.035 0.000 0.705 270 V HN 0.745 nan 8.190 nan 0.000 0.475 271 Q N -0.049 119.762 119.800 0.017 0.000 2.046 271 Q HA -0.145 4.196 4.340 0.002 0.000 0.200 271 Q C 2.168 178.185 176.000 0.028 0.000 0.975 271 Q CA 2.077 57.890 55.803 0.017 0.000 0.836 271 Q CB -0.324 28.421 28.738 0.013 0.000 0.896 271 Q HN 0.685 nan 8.270 nan 0.000 0.428 272 A N 0.292 123.131 122.820 0.032 0.000 1.968 272 A HA 0.051 4.372 4.320 0.002 0.000 0.217 272 A C 2.175 179.792 177.584 0.055 0.000 1.169 272 A CA 1.249 53.310 52.037 0.040 0.000 0.638 272 A CB -0.653 18.367 19.000 0.033 0.000 0.812 272 A HN 0.533 nan 8.150 nan 0.000 0.446 273 A N -0.076 122.779 122.820 0.059 0.000 1.930 273 A HA 0.246 4.567 4.320 0.002 0.000 0.217 273 A C 2.414 180.067 177.584 0.116 0.000 1.175 273 A CA 1.715 53.806 52.037 0.089 0.000 0.627 273 A CB -0.807 18.244 19.000 0.084 0.000 0.815 273 A HN 0.955 nan 8.150 nan 0.000 0.443 274 A N -1.814 121.040 122.820 0.056 0.000 2.014 274 A HA 0.170 4.491 4.320 0.002 0.000 0.218 274 A C 0.963 178.576 177.584 0.048 0.000 1.163 274 A CA 1.137 53.174 52.037 -0.001 0.000 0.652 274 A CB -0.317 18.640 19.000 -0.071 0.000 0.808 274 A HN 0.660 nan 8.150 nan 0.000 0.449 275 Q N 0.000 119.846 119.800 0.077 0.000 2.315 275 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 275 Q CA 0.000 55.869 55.803 0.111 0.000 1.022 275 Q CB 0.000 28.825 28.738 0.146 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481