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 2w95_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSTQGLVQLL ANAQCHLRTS TNYNGVHTQF NSALNYKNNG TNTIDGSEAW DATA SEQUENCE CSSIVDTNQY IVAGCEVPRT FMCVALQGRG DADQWVTSYK IRYSLDNVSW DATA SEQUENCE FEYRNGAAVT GVTDRNTVVN HFFDTPIRAR SIAIHPLTWN GHISLRCEFY DATA SEQUENCE TQPVQSSVTQ VGADIYTGDN CALNTGSGKR EVVVPVKFQF EFATLPKVAL DATA SEQUENCE NFDQIDCTDA TNQTRIGVQP RNITTKGFDC VFYTWNENKV YSLRADYIAT DATA SEQUENCE ALE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 0.764 116.451 115.700 -0.020 0.000 2.447 2 S HA -0.057 4.454 4.470 0.068 0.000 0.233 2 S C 1.081 175.720 174.600 0.066 0.000 1.006 2 S CA 1.707 59.894 58.200 -0.022 0.000 0.957 2 S CB -0.839 62.371 63.200 0.017 0.000 0.773 2 S HN 0.879 nan 8.310 nan 0.000 0.507 3 T N -1.355 113.199 114.554 0.001 0.000 3.176 3 T HA 0.287 4.678 4.350 0.068 0.000 0.263 3 T C 0.178 174.887 174.700 0.015 0.000 1.021 3 T CA -0.572 61.490 62.100 -0.063 0.000 0.905 3 T CB -0.220 68.341 68.868 -0.512 0.000 1.057 3 T HN 0.417 nan 8.240 nan 0.000 0.558 4 Q N 0.889 120.701 119.800 0.022 0.000 2.315 4 Q HA 0.381 4.762 4.340 0.068 0.000 0.289 4 Q C 1.452 177.479 176.000 0.044 0.000 1.044 4 Q CA 1.493 57.316 55.803 0.033 0.000 0.920 4 Q CB -0.189 28.558 28.738 0.016 0.000 1.214 4 Q HN 0.600 nan 8.270 nan 0.000 0.392 5 G N 2.790 111.619 108.800 0.050 0.000 2.205 5 G HA2 -0.264 3.737 3.960 0.068 0.000 0.261 5 G HA3 -0.264 3.737 3.960 0.068 0.000 0.261 5 G C -0.096 174.841 174.900 0.062 0.000 0.980 5 G CA 0.309 45.437 45.100 0.046 0.000 0.632 5 G HN 0.509 nan 8.290 nan 0.000 0.533 6 L N 0.631 121.912 121.223 0.097 0.000 2.360 6 L HA 0.637 5.018 4.340 0.068 0.000 0.271 6 L C 0.876 177.824 176.870 0.131 0.000 1.057 6 L CA -1.290 53.626 54.840 0.125 0.000 0.803 6 L CB 1.681 43.857 42.059 0.194 0.000 1.207 6 L HN -0.087 nan 8.230 nan 0.000 0.445 7 V N 1.731 121.692 119.914 0.079 0.000 2.488 7 V HA 0.061 4.222 4.120 0.068 0.000 0.277 7 V C 0.145 176.246 176.094 0.011 0.000 1.046 7 V CA -0.361 61.960 62.300 0.034 0.000 0.986 7 V CB 0.970 32.784 31.823 -0.016 0.000 0.989 7 V HN 0.717 nan 8.190 nan 0.000 0.475 8 Q N 4.540 124.325 119.800 -0.025 0.000 2.369 8 Q HA 0.294 4.675 4.340 0.068 0.000 0.247 8 Q C 0.870 176.808 176.000 -0.103 0.000 1.083 8 Q CA -0.205 55.492 55.803 -0.176 0.000 0.905 8 Q CB 0.926 29.595 28.738 -0.114 0.000 1.305 8 Q HN 0.682 nan 8.270 nan 0.000 0.465 9 L N 1.755 122.926 121.223 -0.086 0.000 1.994 9 L HA -0.258 4.123 4.340 0.068 0.000 0.208 9 L C 1.568 178.449 176.870 0.018 0.000 1.071 9 L CA 1.125 55.965 54.840 -0.000 0.000 0.745 9 L CB -0.266 41.844 42.059 0.084 0.000 0.892 9 L HN 0.628 nan 8.230 nan 0.000 0.431 10 L N -0.165 121.071 121.223 0.021 0.000 2.027 10 L HA -0.135 4.246 4.340 0.068 0.000 0.206 10 L C 2.797 179.674 176.870 0.013 0.000 1.074 10 L CA 1.918 56.774 54.840 0.027 0.000 0.745 10 L CB -1.126 40.946 42.059 0.022 0.000 0.898 10 L HN 0.168 nan 8.230 nan 0.000 0.433 11 A N -0.457 122.357 122.820 -0.010 0.000 1.917 11 A HA -0.234 4.126 4.320 0.068 0.000 0.219 11 A C 1.997 179.589 177.584 0.013 0.000 1.182 11 A CA 2.049 54.089 52.037 0.006 0.000 0.633 11 A CB -0.686 18.313 19.000 -0.002 0.000 0.819 11 A HN 0.567 nan 8.150 nan 0.000 0.448 12 N N -0.444 118.260 118.700 0.006 0.000 2.449 12 N HA 0.216 4.997 4.740 0.068 0.000 0.191 12 N C 0.666 176.187 175.510 0.019 0.000 1.161 12 N CA 0.788 53.845 53.050 0.012 0.000 0.863 12 N CB 0.023 38.513 38.487 0.005 0.000 0.980 12 N HN 0.618 nan 8.380 nan 0.000 0.458 13 A N 0.832 123.668 122.820 0.026 0.000 2.745 13 A HA -0.199 4.161 4.320 0.068 0.000 0.296 13 A C 1.245 178.852 177.584 0.038 0.000 1.500 13 A CA 0.674 52.733 52.037 0.036 0.000 0.766 13 A CB -1.501 17.521 19.000 0.036 0.000 1.030 13 A HN 0.280 nan 8.150 nan 0.000 0.489 14 Q N -1.578 118.242 119.800 0.034 0.000 2.392 14 Q HA 0.158 4.538 4.340 0.068 0.000 0.203 14 Q C 0.839 176.867 176.000 0.048 0.000 0.917 14 Q CA 1.308 57.129 55.803 0.030 0.000 0.939 14 Q CB 0.234 28.978 28.738 0.010 0.000 1.063 14 Q HN 1.368 nan 8.270 nan 0.000 0.516 15 C N -1.915 117.423 119.300 0.064 0.000 2.898 15 C HA 0.672 5.173 4.460 0.068 0.000 0.304 15 C C -0.014 175.035 174.990 0.098 0.000 1.237 15 C CA -1.382 57.685 59.018 0.082 0.000 1.529 15 C CB 1.009 28.798 27.740 0.082 0.000 2.021 15 C HN 0.371 nan 8.230 nan 0.000 0.474 16 H N 0.574 119.662 119.070 0.029 0.000 2.562 16 H HA 0.718 5.315 4.556 0.069 0.000 0.352 16 H C -0.914 174.417 175.328 0.005 0.000 1.125 16 H CA -0.173 55.887 56.048 0.019 0.000 1.379 16 H CB 0.647 30.418 29.762 0.015 0.000 1.464 16 H HN 0.752 nan 8.280 nan 0.000 0.563 17 L N 5.566 126.386 121.223 -0.672 0.000 2.349 17 L HA 0.474 4.855 4.340 0.068 0.000 0.278 17 L C -0.179 176.354 176.870 -0.562 0.000 0.996 17 L CA -0.630 53.947 54.840 -0.439 0.000 0.825 17 L CB 1.597 43.464 42.059 -0.320 0.000 1.243 17 L HN 0.566 nan 8.230 nan 0.000 0.412 18 R N 1.684 122.021 120.500 -0.271 0.000 2.562 18 R HA 0.700 5.080 4.340 0.068 0.000 0.298 18 R C -0.714 175.428 176.300 -0.264 0.000 0.961 18 R CA -0.321 55.675 56.100 -0.174 0.000 0.881 18 R CB 1.946 32.269 30.300 0.037 0.000 1.159 18 R HN 0.721 nan 8.270 nan 0.000 0.450 19 T N -0.283 114.056 114.554 -0.359 0.000 2.932 19 T HA 0.216 4.607 4.350 0.068 0.000 0.289 19 T C 1.179 175.618 174.700 -0.434 0.000 1.039 19 T CA -0.402 61.362 62.100 -0.560 0.000 1.024 19 T CB 1.757 70.157 68.868 -0.780 0.000 1.090 19 T HN 0.613 nan 8.240 nan 0.000 0.496 20 S N 1.220 116.497 115.700 -0.705 0.000 2.345 20 S HA 0.110 4.621 4.470 0.068 0.000 0.220 20 S C 1.069 175.536 174.600 -0.222 0.000 1.031 20 S CA 0.946 58.745 58.200 -0.667 0.000 0.996 20 S CB -0.980 61.641 63.200 -0.965 0.000 0.882 20 S HN 1.378 nan 8.310 nan 0.000 0.445 21 T N -0.706 113.823 114.554 -0.042 0.000 2.853 21 T HA 0.617 5.008 4.350 0.068 0.000 0.311 21 T C -1.856 172.983 174.700 0.231 0.000 1.307 21 T CA -1.115 61.011 62.100 0.042 0.000 1.019 21 T CB 1.643 70.509 68.868 -0.004 0.000 1.264 21 T HN 0.155 nan 8.240 nan 0.000 0.497 22 N N 0.580 119.375 118.700 0.160 0.000 2.296 22 N HA 0.300 5.081 4.740 0.068 0.000 0.294 22 N C -0.037 175.538 175.510 0.108 0.000 1.033 22 N CA -0.708 52.473 53.050 0.219 0.000 0.839 22 N CB 1.886 40.481 38.487 0.180 0.000 1.395 22 N HN 0.749 nan 8.380 nan 0.000 0.479 23 Y N 2.842 123.103 120.300 -0.066 0.000 2.069 23 Y HA -0.313 4.247 4.550 0.018 0.000 0.278 23 Y C 0.737 176.541 175.900 -0.159 0.000 1.175 23 Y CA 2.095 60.082 58.100 -0.188 0.000 1.134 23 Y CB 0.224 38.419 38.460 -0.442 0.000 0.965 23 Y HN 0.796 nan 8.280 nan 0.000 0.498 24 N N -3.361 115.327 118.700 -0.020 0.000 3.449 24 N HA 0.191 4.972 4.740 0.068 0.000 0.312 24 N C 0.730 176.321 175.510 0.134 0.000 1.582 24 N CA -0.082 52.963 53.050 -0.008 0.000 0.850 24 N CB 0.080 38.517 38.487 -0.083 0.000 1.822 24 N HN -0.018 nan 8.380 nan 0.000 0.577 25 G N -1.046 107.818 108.800 0.107 0.000 2.679 25 G HA2 0.062 4.062 3.960 0.068 0.000 0.212 25 G HA3 0.062 4.062 3.960 0.068 0.000 0.212 25 G C 0.791 175.786 174.900 0.158 0.000 1.137 25 G CA 1.110 46.278 45.100 0.113 0.000 0.787 25 G HN 0.913 nan 8.290 nan 0.000 0.534 26 V N -3.310 116.725 119.914 0.201 0.000 3.176 26 V HA 0.447 4.608 4.120 0.068 0.000 0.332 26 V C 0.468 176.559 176.094 -0.004 0.000 1.414 26 V CA -0.449 61.924 62.300 0.122 0.000 1.133 26 V CB -0.684 31.182 31.823 0.071 0.000 1.088 26 V HN 0.199 nan 8.190 nan 0.000 0.473 27 H N 0.694 119.829 119.070 0.108 0.000 2.575 27 H HA 0.413 5.019 4.556 0.084 0.000 0.256 27 H C 1.078 176.488 175.328 0.137 0.000 1.162 27 H CA 0.457 56.560 56.048 0.092 0.000 0.969 27 H CB 0.385 30.203 29.762 0.095 0.000 1.796 27 H HN 0.636 nan 8.280 nan 0.000 0.607 28 T N -1.927 112.744 114.554 0.195 0.000 2.814 28 T HA 0.003 4.393 4.350 0.068 0.000 0.284 28 T C 1.681 176.440 174.700 0.098 0.000 0.998 28 T CA -0.780 61.408 62.100 0.147 0.000 0.935 28 T CB 1.054 69.843 68.868 -0.132 0.000 1.167 28 T HN 0.323 nan 8.240 nan 0.000 0.545 29 Q N -0.170 119.551 119.800 -0.132 0.000 2.439 29 Q HA -0.104 4.277 4.340 0.068 0.000 0.211 29 Q C 1.512 177.445 176.000 -0.110 0.000 0.978 29 Q CA 1.235 56.915 55.803 -0.206 0.000 0.897 29 Q CB -0.763 27.739 28.738 -0.393 0.000 0.956 29 Q HN 0.676 nan 8.270 nan 0.000 0.483 30 F N 2.234 122.118 119.950 -0.111 0.000 2.307 30 F HA -0.088 4.480 4.527 0.069 0.000 0.301 30 F C 1.056 176.664 175.800 -0.319 0.000 1.076 30 F CA 0.745 58.658 58.000 -0.144 0.000 1.383 30 F CB -0.388 38.559 39.000 -0.088 0.000 1.055 30 F HN 0.201 nan 8.300 nan 0.000 0.526 31 N N -1.104 117.455 118.700 -0.234 0.000 2.251 31 N HA 0.016 4.797 4.740 0.068 0.000 0.217 31 N C 1.414 176.622 175.510 -0.503 0.000 1.124 31 N CA 0.568 53.118 53.050 -0.834 0.000 0.843 31 N CB -0.171 37.989 38.487 -0.545 0.000 1.024 31 N HN 0.146 nan 8.380 nan 0.000 0.501 32 S N -1.352 114.233 115.700 -0.192 0.000 2.524 32 S HA 0.313 4.824 4.470 0.068 0.000 0.216 32 S C 1.017 175.619 174.600 0.002 0.000 0.987 32 S CA -0.539 57.649 58.200 -0.020 0.000 0.909 32 S CB 0.184 63.387 63.200 0.005 0.000 0.781 32 S HN 0.228 nan 8.310 nan 0.000 0.521 33 A N 2.158 124.979 122.820 0.002 0.000 2.462 33 A HA 0.510 4.870 4.320 0.068 0.000 0.243 33 A C 0.169 177.807 177.584 0.090 0.000 1.076 33 A CA -0.512 51.556 52.037 0.051 0.000 0.773 33 A CB -0.222 18.826 19.000 0.080 0.000 1.010 33 A HN 0.493 nan 8.150 nan 0.000 0.493 34 L N 2.580 123.829 121.223 0.044 0.000 2.593 34 L HA -0.059 4.322 4.340 0.068 0.000 0.287 34 L C 0.799 177.723 176.870 0.089 0.000 1.243 34 L CA 1.382 56.255 54.840 0.055 0.000 0.890 34 L CB -0.475 41.602 42.059 0.029 0.000 1.134 34 L HN 0.875 nan 8.230 nan 0.000 0.502 35 N N 1.884 120.639 118.700 0.092 0.000 2.778 35 N HA -0.340 4.441 4.740 0.068 0.000 0.249 35 N C -0.331 175.234 175.510 0.093 0.000 1.069 35 N CA 1.137 54.233 53.050 0.077 0.000 0.831 35 N CB -1.847 36.671 38.487 0.051 0.000 1.142 35 N HN 0.689 nan 8.380 nan 0.000 0.573 36 Y N 1.967 122.281 120.300 0.024 0.000 2.717 36 Y HA 0.123 4.713 4.550 0.067 0.000 0.330 36 Y C 0.449 176.361 175.900 0.020 0.000 1.217 36 Y CA 0.619 58.733 58.100 0.024 0.000 1.506 36 Y CB 0.497 38.979 38.460 0.037 0.000 1.268 36 Y HN -0.046 nan 8.280 nan 0.000 0.561 37 K N 5.238 125.212 120.400 -0.709 0.000 2.469 37 K HA 0.319 4.680 4.320 0.068 0.000 0.254 37 K C -1.118 175.040 176.600 -0.736 0.000 0.939 37 K CA -1.147 54.806 56.287 -0.557 0.000 0.812 37 K CB 1.666 34.020 32.500 -0.242 0.000 1.301 37 K HN 0.816 nan 8.250 nan 0.000 0.433 38 N N 0.029 118.458 118.700 -0.451 0.000 3.294 38 N HA 0.147 4.928 4.740 0.068 0.000 0.355 38 N C -0.945 174.483 175.510 -0.137 0.000 1.497 38 N CA -0.826 52.048 53.050 -0.293 0.000 0.707 38 N CB 0.065 38.470 38.487 -0.135 0.000 1.732 38 N HN 0.333 nan 8.380 nan 0.000 0.640 39 N N -0.829 117.828 118.700 -0.071 0.000 2.402 39 N HA 0.214 4.995 4.740 0.068 0.000 0.252 39 N C 0.620 176.111 175.510 -0.032 0.000 1.118 39 N CA 0.042 53.065 53.050 -0.044 0.000 0.945 39 N CB 0.313 38.786 38.487 -0.023 0.000 1.147 39 N HN 0.730 nan 8.380 nan 0.000 0.495 40 G N 1.585 110.365 108.800 -0.034 0.000 2.848 40 G HA2 -0.151 3.850 3.960 0.068 0.000 0.208 40 G HA3 -0.151 3.850 3.960 0.068 0.000 0.208 40 G C 1.156 176.050 174.900 -0.011 0.000 1.152 40 G CA 0.918 46.006 45.100 -0.021 0.000 0.789 40 G HN 0.652 nan 8.290 nan 0.000 0.531 41 T N -3.300 111.248 114.554 -0.011 0.000 3.069 41 T HA 0.204 4.594 4.350 0.068 0.000 0.252 41 T C 0.426 175.125 174.700 -0.001 0.000 1.053 41 T CA -0.388 61.709 62.100 -0.005 0.000 0.964 41 T CB 0.106 68.970 68.868 -0.006 0.000 1.005 41 T HN 0.210 nan 8.240 nan 0.000 0.532 42 N N 0.717 119.417 118.700 -0.001 0.000 2.410 42 N HA 0.260 5.041 4.740 0.068 0.000 0.287 42 N C 0.924 176.439 175.510 0.009 0.000 1.044 42 N CA -0.180 52.873 53.050 0.005 0.000 0.881 42 N CB 1.826 40.315 38.487 0.004 0.000 1.405 42 N HN 0.166 nan 8.380 nan 0.000 0.490 43 T N 0.749 115.312 114.554 0.014 0.000 3.055 43 T HA -0.076 4.315 4.350 0.068 0.000 0.265 43 T C 1.858 176.574 174.700 0.028 0.000 1.111 43 T CA 0.520 62.633 62.100 0.021 0.000 1.118 43 T CB -0.486 68.399 68.868 0.028 0.000 0.909 43 T HN 0.666 nan 8.240 nan 0.000 0.501 44 I N 1.127 121.713 120.570 0.027 0.000 2.614 44 I HA -0.016 4.195 4.170 0.068 0.000 0.258 44 I C 1.615 177.754 176.117 0.037 0.000 1.189 44 I CA 1.450 62.771 61.300 0.035 0.000 1.462 44 I CB -0.503 37.515 38.000 0.030 0.000 1.092 44 I HN 0.091 nan 8.210 nan 0.000 0.442 45 D N 1.093 121.511 120.400 0.029 0.000 2.340 45 D HA 0.229 4.910 4.640 0.068 0.000 0.220 45 D C 1.219 177.529 176.300 0.017 0.000 1.039 45 D CA 0.701 54.725 54.000 0.039 0.000 0.866 45 D CB -0.116 40.713 40.800 0.048 0.000 0.913 45 D HN 0.568 nan 8.370 nan 0.000 0.523 46 G N 0.835 109.615 108.800 -0.034 0.000 2.525 46 G HA2 -0.220 3.781 3.960 0.068 0.000 0.248 46 G HA3 -0.220 3.781 3.960 0.068 0.000 0.248 46 G C -0.061 174.711 174.900 -0.214 0.000 1.238 46 G CA 0.304 45.281 45.100 -0.205 0.000 0.926 46 G HN 0.904 nan 8.290 nan 0.000 0.574 47 S N -0.231 115.219 115.700 -0.416 0.000 2.616 47 S HA 0.620 5.131 4.470 0.068 0.000 0.277 47 S C 0.119 174.758 174.600 0.064 0.000 1.234 47 S CA 0.088 58.172 58.200 -0.194 0.000 1.028 47 S CB 1.923 64.984 63.200 -0.233 0.000 0.988 47 S HN 0.683 nan 8.310 nan 0.000 0.522 48 E N 1.142 121.424 120.200 0.137 0.000 2.261 48 E HA 0.517 4.908 4.350 0.068 0.000 0.308 48 E C -0.125 176.608 176.600 0.223 0.000 1.400 48 E CA -0.318 56.267 56.400 0.307 0.000 1.542 48 E CB -0.050 29.758 29.700 0.180 0.000 1.369 48 E HN 0.752 nan 8.360 nan 0.000 0.493 49 A N 1.186 124.081 122.820 0.125 0.000 2.522 49 A HA 0.230 4.590 4.320 0.068 0.000 0.294 49 A C -2.145 175.482 177.584 0.071 0.000 1.001 49 A CA -1.052 51.036 52.037 0.085 0.000 0.642 49 A CB 0.223 19.261 19.000 0.063 0.000 1.326 49 A HN 0.376 nan 8.150 nan 0.000 0.435 50 W N 1.760 123.033 121.300 -0.044 0.000 2.311 50 W HA 0.587 5.302 4.660 0.091 0.000 0.310 50 W C -0.745 175.782 176.519 0.014 0.000 1.274 50 W CA -0.538 56.787 57.345 -0.034 0.000 1.215 50 W CB 0.817 30.235 29.460 -0.069 0.000 1.227 50 W HN 0.743 nan 8.180 nan 0.000 0.523 51 C N 6.107 125.017 119.300 -0.651 0.000 2.441 51 C HA 0.576 5.077 4.460 0.068 0.000 0.318 51 C C 0.664 175.201 174.990 -0.755 0.000 1.222 51 C CA -0.786 57.821 59.018 -0.684 0.000 1.474 51 C CB 0.480 28.067 27.740 -0.256 0.000 2.125 51 C HN 0.740 nan 8.230 nan 0.000 0.479 52 S N 1.574 116.780 115.700 -0.823 0.000 2.600 52 S HA 0.209 4.720 4.470 0.068 0.000 0.265 52 S C 0.982 175.568 174.600 -0.023 0.000 1.325 52 S CA 0.204 58.156 58.200 -0.413 0.000 1.002 52 S CB 1.111 64.011 63.200 -0.501 0.000 0.921 52 S HN 0.803 nan 8.310 nan 0.000 0.554 53 S N 0.737 116.445 115.700 0.014 0.000 2.387 53 S HA 0.248 4.759 4.470 0.068 0.000 0.221 53 S C 0.629 175.233 174.600 0.007 0.000 1.041 53 S CA -0.106 58.134 58.200 0.067 0.000 0.959 53 S CB -0.553 62.640 63.200 -0.011 0.000 0.843 53 S HN 0.665 nan 8.310 nan 0.000 0.488 54 I N 2.325 122.848 120.570 -0.077 0.000 2.365 54 I HA 0.278 4.488 4.170 0.068 0.000 0.291 54 I C -1.016 174.957 176.117 -0.240 0.000 1.004 54 I CA -0.531 60.702 61.300 -0.111 0.000 1.311 54 I CB 1.781 39.730 38.000 -0.085 0.000 1.401 54 I HN -0.063 nan 8.210 nan 0.000 0.491 55 V N 6.159 125.929 119.914 -0.241 0.000 2.277 55 V HA 0.311 4.472 4.120 0.068 0.000 0.269 55 V C -0.505 175.472 176.094 -0.195 0.000 1.036 55 V CA -0.271 61.778 62.300 -0.418 0.000 0.821 55 V CB 0.379 31.970 31.823 -0.387 0.000 1.052 55 V HN 0.880 nan 8.190 nan 0.000 0.462 56 D N 2.214 122.476 120.400 -0.231 0.000 2.825 56 D HA 0.192 4.873 4.640 0.068 0.000 0.327 56 D C 0.601 176.954 176.300 0.088 0.000 1.277 56 D CA 0.096 54.121 54.000 0.043 0.000 0.950 56 D CB 1.409 42.236 40.800 0.045 0.000 1.438 56 D HN 0.245 nan 8.370 nan 0.000 0.526 57 T N -2.582 112.115 114.554 0.239 0.000 3.278 57 T HA 0.217 4.608 4.350 0.068 0.000 0.251 57 T C 0.030 174.857 174.700 0.213 0.000 1.039 57 T CA -0.285 61.986 62.100 0.285 0.000 0.935 57 T CB -0.721 68.309 68.868 0.269 0.000 1.034 57 T HN 0.346 nan 8.240 nan 0.000 0.575 58 N N 0.961 119.748 118.700 0.146 0.000 2.200 58 N HA 0.127 4.908 4.740 0.068 0.000 0.224 58 N C -0.101 175.514 175.510 0.175 0.000 1.179 58 N CA -0.171 52.988 53.050 0.181 0.000 0.877 58 N CB 0.567 39.128 38.487 0.122 0.000 1.072 58 N HN 0.429 nan 8.380 nan 0.000 0.519 59 Q N 0.789 120.639 119.800 0.083 0.000 2.256 59 Q HA 0.356 4.737 4.340 0.068 0.000 0.232 59 Q C -0.407 175.615 176.000 0.036 0.000 0.965 59 Q CA -0.312 55.472 55.803 -0.033 0.000 0.908 59 Q CB 1.076 29.772 28.738 -0.070 0.000 1.209 59 Q HN 0.295 nan 8.270 nan 0.000 0.489 60 Y N -2.267 118.018 120.300 -0.025 0.000 2.662 60 Y HA 0.623 5.217 4.550 0.073 0.000 0.334 60 Y C -1.599 174.056 175.900 -0.409 0.000 1.185 60 Y CA -1.215 56.709 58.100 -0.295 0.000 1.074 60 Y CB 0.896 38.843 38.460 -0.854 0.000 1.330 60 Y HN 0.544 nan 8.280 nan 0.000 0.458 61 I N 2.858 123.286 120.570 -0.237 0.000 2.436 61 I HA 0.728 4.939 4.170 0.068 0.000 0.289 61 I C -1.522 174.565 176.117 -0.050 0.000 1.010 61 I CA -1.111 59.946 61.300 -0.404 0.000 1.098 61 I CB 1.411 38.990 38.000 -0.702 0.000 1.266 61 I HN 0.612 nan 8.210 nan 0.000 0.434 62 V N 7.126 127.031 119.914 -0.015 0.000 2.435 62 V HA 0.690 4.851 4.120 0.068 0.000 0.290 62 V C 0.295 176.393 176.094 0.006 0.000 1.030 62 V CA -0.578 61.747 62.300 0.041 0.000 0.881 62 V CB 1.283 33.145 31.823 0.066 0.000 0.983 62 V HN 0.807 nan 8.190 nan 0.000 0.445 63 A N 3.407 126.221 122.820 -0.009 0.000 2.288 63 A HA 0.849 5.210 4.320 0.068 0.000 0.320 63 A C 0.283 177.859 177.584 -0.012 0.000 1.217 63 A CA -0.150 51.869 52.037 -0.030 0.000 0.840 63 A CB 1.048 19.983 19.000 -0.109 0.000 1.179 63 A HN 1.116 nan 8.150 nan 0.000 0.504 64 G N 0.521 109.359 108.800 0.063 0.000 2.530 64 G HA2 0.520 4.520 3.960 0.068 0.000 0.316 64 G HA3 0.520 4.520 3.960 0.068 0.000 0.316 64 G C -0.835 174.119 174.900 0.090 0.000 1.298 64 G CA -0.314 44.838 45.100 0.086 0.000 0.948 64 G HN 0.831 nan 8.290 nan 0.000 0.486 65 C N 1.453 120.800 119.300 0.078 0.000 2.455 65 C HA 0.429 4.930 4.460 0.068 0.000 0.320 65 C C 1.331 176.348 174.990 0.045 0.000 1.226 65 C CA -0.536 58.521 59.018 0.066 0.000 1.569 65 C CB 1.762 29.544 27.740 0.071 0.000 2.200 65 C HN 0.937 nan 8.230 nan 0.000 0.491 66 E N 0.546 120.765 120.200 0.032 0.000 2.299 66 E HA -0.000 4.390 4.350 0.068 0.000 0.193 66 E C 0.012 176.620 176.600 0.013 0.000 0.998 66 E CA 0.789 57.200 56.400 0.020 0.000 0.851 66 E CB 0.301 30.009 29.700 0.014 0.000 0.795 66 E HN 0.491 nan 8.360 nan 0.000 0.492 67 V N 3.676 123.596 119.914 0.010 0.000 2.370 67 V HA 0.174 4.335 4.120 0.068 0.000 0.279 67 V C -2.280 173.813 176.094 -0.002 0.000 1.029 67 V CA -2.108 60.193 62.300 0.000 0.000 0.870 67 V CB 1.004 32.822 31.823 -0.008 0.000 0.984 67 V HN -0.022 nan 8.190 nan 0.000 0.451 68 P HA 0.182 nan 4.420 nan 0.000 0.266 68 P C -0.479 176.802 177.300 -0.032 0.000 1.195 68 P CA 0.122 63.224 63.100 0.004 0.000 0.768 68 P CB 0.486 32.187 31.700 0.002 0.000 0.838 69 R N 1.195 121.667 120.500 -0.047 0.000 2.888 69 R HA 0.534 4.915 4.340 0.068 0.000 0.266 69 R C -0.557 175.659 176.300 -0.139 0.000 1.020 69 R CA -0.660 55.322 56.100 -0.195 0.000 0.963 69 R CB 0.866 30.838 30.300 -0.546 0.000 1.197 69 R HN 0.256 nan 8.270 nan 0.000 0.481 70 T N 2.429 116.878 114.554 -0.175 0.000 2.832 70 T HA 0.351 4.742 4.350 0.068 0.000 0.313 70 T C -0.359 174.272 174.700 -0.115 0.000 1.035 70 T CA -0.281 61.773 62.100 -0.076 0.000 0.950 70 T CB -0.304 68.546 68.868 -0.030 0.000 0.984 70 T HN 0.179 nan 8.240 nan 0.000 0.486 71 F N 3.947 123.881 119.950 -0.026 0.000 2.471 71 F HA 0.218 4.786 4.527 0.068 0.000 0.365 71 F C 1.522 177.452 175.800 0.217 0.000 1.095 71 F CA -0.650 57.393 58.000 0.073 0.000 1.174 71 F CB 0.790 39.754 39.000 -0.060 0.000 1.105 71 F HN 0.407 nan 8.300 nan 0.000 0.535 72 M N 2.217 122.039 119.600 0.370 0.000 2.552 72 M HA 0.122 4.643 4.480 0.068 0.000 0.264 72 M C 0.211 176.582 176.300 0.118 0.000 1.159 72 M CA 0.585 56.065 55.300 0.300 0.000 1.176 72 M CB -0.197 32.535 32.600 0.220 0.000 1.327 72 M HN 0.563 nan 8.290 nan 0.000 0.481 73 C N -0.044 119.254 119.300 -0.004 0.000 3.171 73 C HA 0.688 5.188 4.460 0.068 0.000 0.336 73 C C -1.359 173.587 174.990 -0.074 0.000 1.198 73 C CA -0.884 57.791 59.018 -0.573 0.000 1.319 73 C CB 1.182 28.210 27.740 -1.185 0.000 1.682 73 C HN 0.178 nan 8.230 nan 0.000 0.497 74 V N 4.967 124.718 119.914 -0.271 0.000 2.540 74 V HA 0.896 5.056 4.120 0.068 0.000 0.302 74 V C 0.097 176.131 176.094 -0.101 0.000 1.035 74 V CA 0.404 62.655 62.300 -0.082 0.000 0.873 74 V CB 1.572 33.427 31.823 0.053 0.000 0.992 74 V HN 1.549 nan 8.190 nan 0.000 0.428 75 A N 6.575 129.352 122.820 -0.072 0.000 2.304 75 A HA 0.857 5.217 4.320 0.068 0.000 0.323 75 A C -1.096 176.433 177.584 -0.092 0.000 1.195 75 A CA -0.543 51.492 52.037 -0.004 0.000 0.826 75 A CB 1.334 20.425 19.000 0.152 0.000 1.184 75 A HN 1.045 nan 8.150 nan 0.000 0.496 76 L N 1.247 122.450 121.223 -0.034 0.000 2.333 76 L HA 0.706 5.087 4.340 0.068 0.000 0.269 76 L C -0.210 176.670 176.870 0.016 0.000 1.010 76 L CA -0.071 54.743 54.840 -0.043 0.000 0.818 76 L CB 1.936 43.979 42.059 -0.026 0.000 1.306 76 L HN 0.862 nan 8.230 nan 0.000 0.430 77 Q N 1.281 121.098 119.800 0.028 0.000 2.418 77 Q HA 0.602 4.983 4.340 0.068 0.000 0.282 77 Q C -0.614 175.440 176.000 0.090 0.000 1.044 77 Q CA -0.574 55.255 55.803 0.043 0.000 0.813 77 Q CB 1.946 30.709 28.738 0.041 0.000 1.428 77 Q HN 0.879 nan 8.270 nan 0.000 0.402 78 G N 1.260 110.120 108.800 0.100 0.000 2.611 78 G HA2 0.200 4.200 3.960 0.068 0.000 0.273 78 G HA3 0.200 4.200 3.960 0.068 0.000 0.273 78 G C -0.731 174.276 174.900 0.177 0.000 1.305 78 G CA -0.444 44.783 45.100 0.212 0.000 1.010 78 G HN 0.642 nan 8.290 nan 0.000 0.509 79 R N -0.433 120.193 120.500 0.211 0.000 2.340 79 R HA 0.303 4.684 4.340 0.068 0.000 0.300 79 R C 1.525 177.910 176.300 0.141 0.000 1.069 79 R CA 0.312 56.501 56.100 0.149 0.000 0.984 79 R CB 0.595 30.961 30.300 0.110 0.000 1.003 79 R HN 0.494 nan 8.270 nan 0.000 0.459 80 G N 2.791 111.659 108.800 0.113 0.000 2.443 80 G HA2 -0.238 3.763 3.960 0.068 0.000 0.219 80 G HA3 -0.238 3.763 3.960 0.068 0.000 0.219 80 G C 0.606 175.547 174.900 0.067 0.000 1.131 80 G CA 0.826 45.977 45.100 0.084 0.000 0.775 80 G HN 0.865 nan 8.290 nan 0.000 0.547 81 D N -0.612 119.826 120.400 0.064 0.000 2.433 81 D HA 0.466 5.147 4.640 0.068 0.000 0.211 81 D C 0.628 176.955 176.300 0.045 0.000 1.114 81 D CA 0.493 54.519 54.000 0.043 0.000 0.837 81 D CB 0.504 41.320 40.800 0.026 0.000 0.984 81 D HN 0.299 nan 8.370 nan 0.000 0.505 82 A N 0.107 122.966 122.820 0.065 0.000 2.612 82 A HA 0.407 4.767 4.320 0.068 0.000 0.293 82 A C -1.529 176.120 177.584 0.109 0.000 1.075 82 A CA -0.747 51.324 52.037 0.056 0.000 0.680 82 A CB 1.179 20.180 19.000 0.002 0.000 1.279 82 A HN -0.113 nan 8.150 nan 0.000 0.411 83 D N 1.961 122.411 120.400 0.082 0.000 2.688 83 D HA 0.312 4.993 4.640 0.068 0.000 0.228 83 D C -0.419 175.759 176.300 -0.203 0.000 1.116 83 D CA 0.867 54.930 54.000 0.106 0.000 1.023 83 D CB 0.012 40.854 40.800 0.070 0.000 1.100 83 D HN 0.433 nan 8.370 nan 0.000 0.487 84 Q N 0.925 120.705 119.800 -0.033 0.000 2.323 84 Q HA 0.625 5.006 4.340 0.068 0.000 0.271 84 Q C -0.995 175.092 176.000 0.144 0.000 1.048 84 Q CA -1.089 54.628 55.803 -0.142 0.000 0.792 84 Q CB 2.299 31.003 28.738 -0.057 0.000 1.280 84 Q HN 0.358 nan 8.270 nan 0.000 0.441 85 W N -0.527 120.828 121.300 0.091 0.000 3.059 85 W HA 0.621 5.336 4.660 0.092 0.000 0.329 85 W C -2.161 174.451 176.519 0.154 0.000 1.246 85 W CA -0.967 56.435 57.345 0.095 0.000 1.190 85 W CB 0.160 29.669 29.460 0.082 0.000 1.423 85 W HN 0.242 nan 8.180 nan 0.000 0.571 86 V N 2.710 122.900 119.914 0.460 0.000 2.364 86 V HA 0.249 4.410 4.120 0.068 0.000 0.272 86 V C 1.055 177.421 176.094 0.453 0.000 1.036 86 V CA 0.383 62.927 62.300 0.407 0.000 0.880 86 V CB 0.959 32.967 31.823 0.308 0.000 0.991 86 V HN 0.814 nan 8.190 nan 0.000 0.460 87 T N 0.455 115.255 114.554 0.410 0.000 3.035 87 T HA 0.103 4.494 4.350 0.068 0.000 0.259 87 T C 0.687 175.533 174.700 0.244 0.000 1.078 87 T CA 0.607 62.905 62.100 0.329 0.000 1.132 87 T CB 0.150 69.169 68.868 0.251 0.000 0.900 87 T HN 0.773 nan 8.240 nan 0.000 0.480 88 S N 0.168 116.026 115.700 0.263 0.000 2.565 88 S HA 0.688 5.199 4.470 0.068 0.000 0.269 88 S C -1.563 173.226 174.600 0.315 0.000 1.153 88 S CA -1.189 57.123 58.200 0.186 0.000 0.835 88 S CB 1.674 64.910 63.200 0.060 0.000 1.122 88 S HN 0.713 nan 8.310 nan 0.000 0.462 89 Y N -1.008 119.392 120.300 0.167 0.000 2.689 89 Y HA 0.800 5.390 4.550 0.066 0.000 0.333 89 Y C -1.150 174.873 175.900 0.205 0.000 1.208 89 Y CA -1.253 56.974 58.100 0.213 0.000 1.055 89 Y CB 0.756 39.356 38.460 0.233 0.000 1.304 89 Y HN 1.008 nan 8.280 nan 0.000 0.455 90 K N 1.671 122.317 120.400 0.410 0.000 2.295 90 K HA 0.784 5.145 4.320 0.068 0.000 0.239 90 K C -1.454 175.459 176.600 0.520 0.000 0.991 90 K CA -0.811 55.678 56.287 0.337 0.000 0.845 90 K CB 2.406 35.031 32.500 0.208 0.000 1.197 90 K HN 0.644 nan 8.250 nan 0.000 0.441 91 I N 1.949 122.812 120.570 0.488 0.000 2.433 91 I HA 0.391 4.602 4.170 0.068 0.000 0.292 91 I C -0.319 176.038 176.117 0.399 0.000 1.001 91 I CA -0.761 60.844 61.300 0.508 0.000 1.119 91 I CB 1.707 40.036 38.000 0.547 0.000 1.289 91 I HN 0.705 nan 8.210 nan 0.000 0.438 92 R N 5.500 126.223 120.500 0.373 0.000 2.807 92 R HA 0.732 5.112 4.340 0.068 0.000 0.276 92 R C -1.526 175.009 176.300 0.391 0.000 0.979 92 R CA -0.801 55.488 56.100 0.316 0.000 0.928 92 R CB 2.739 33.175 30.300 0.227 0.000 1.191 92 R HN 0.588 nan 8.270 nan 0.000 0.471 93 Y N -2.539 117.828 120.300 0.112 0.000 2.638 93 Y HA 0.712 5.303 4.550 0.067 0.000 0.335 93 Y C -1.193 174.211 175.900 -0.826 0.000 1.155 93 Y CA -1.067 56.783 58.100 -0.416 0.000 1.046 93 Y CB 1.945 40.168 38.460 -0.395 0.000 1.303 93 Y HN 0.500 nan 8.280 nan 0.000 0.460 94 S N 1.513 116.589 115.700 -1.039 0.000 2.548 94 S HA 0.490 5.001 4.470 0.068 0.000 0.276 94 S C -0.748 173.627 174.600 -0.374 0.000 1.129 94 S CA -0.592 57.051 58.200 -0.928 0.000 0.931 94 S CB 1.629 63.762 63.200 -1.779 0.000 1.068 94 S HN 0.892 nan 8.310 nan 0.000 0.480 95 L N 3.736 124.884 121.223 -0.125 0.000 2.145 95 L HA 0.338 4.718 4.340 0.068 0.000 0.201 95 L C 1.735 178.570 176.870 -0.059 0.000 1.075 95 L CA 2.074 56.884 54.840 -0.050 0.000 0.773 95 L CB -0.466 41.605 42.059 0.020 0.000 0.936 95 L HN 0.866 nan 8.230 nan 0.000 0.451 96 D N -2.163 118.209 120.400 -0.047 0.000 2.339 96 D HA -0.046 4.635 4.640 0.068 0.000 0.217 96 D C 0.425 176.706 176.300 -0.032 0.000 1.050 96 D CA 0.273 54.258 54.000 -0.024 0.000 0.856 96 D CB -0.725 40.080 40.800 0.008 0.000 0.922 96 D HN 0.527 nan 8.370 nan 0.000 0.518 97 N N -1.476 117.170 118.700 -0.090 0.000 2.741 97 N HA -0.174 4.607 4.740 0.068 0.000 0.250 97 N C 0.170 175.732 175.510 0.086 0.000 1.115 97 N CA 0.567 53.617 53.050 -0.001 0.000 0.724 97 N CB -1.027 37.483 38.487 0.039 0.000 1.090 97 N HN 0.170 nan 8.380 nan 0.000 0.558 98 V N -2.061 117.880 119.914 0.045 0.000 3.054 98 V HA 0.174 4.335 4.120 0.068 0.000 0.227 98 V C 0.829 176.967 176.094 0.073 0.000 1.252 98 V CA 0.703 63.043 62.300 0.067 0.000 1.279 98 V CB 0.849 32.691 31.823 0.031 0.000 1.118 98 V HN 0.147 nan 8.190 nan 0.000 0.504 99 S N -0.082 115.607 115.700 -0.018 0.000 2.508 99 S HA 0.495 5.005 4.470 0.068 0.000 0.284 99 S C -1.356 173.046 174.600 -0.329 0.000 1.192 99 S CA -0.369 57.737 58.200 -0.156 0.000 1.070 99 S CB 0.847 63.934 63.200 -0.189 0.000 1.004 99 S HN 0.347 nan 8.310 nan 0.000 0.493 100 W N 2.039 122.955 121.300 -0.639 0.000 2.639 100 W HA 0.695 5.397 4.660 0.070 0.000 0.347 100 W C -0.889 174.966 176.519 -1.107 0.000 1.067 100 W CA -0.683 56.268 57.345 -0.656 0.000 1.218 100 W CB 0.851 30.081 29.460 -0.383 0.000 1.393 100 W HN 0.493 nan 8.180 nan 0.000 0.557 101 F N 0.681 120.455 119.950 -0.293 0.000 2.603 101 F HA 0.411 4.978 4.527 0.068 0.000 0.317 101 F C 0.076 175.632 175.800 -0.408 0.000 1.066 101 F CA -1.319 56.429 58.000 -0.420 0.000 0.941 101 F CB 1.703 40.322 39.000 -0.636 0.000 1.291 101 F HN 0.096 nan 8.300 nan 0.000 0.472 102 E N 1.060 121.267 120.200 0.012 0.000 2.151 102 E HA 0.144 4.535 4.350 0.068 0.000 0.275 102 E C -1.401 175.348 176.600 0.248 0.000 0.936 102 E CA -0.876 55.581 56.400 0.096 0.000 0.777 102 E CB 1.994 31.733 29.700 0.065 0.000 1.108 102 E HN 0.603 nan 8.360 nan 0.000 0.401 103 Y N 2.831 123.285 120.300 0.256 0.000 2.610 103 Y HA -0.108 4.483 4.550 0.067 0.000 0.332 103 Y C 0.718 176.731 175.900 0.188 0.000 1.201 103 Y CA 0.284 58.557 58.100 0.289 0.000 1.465 103 Y CB 0.335 38.984 38.460 0.315 0.000 1.283 103 Y HN 0.646 nan 8.280 nan 0.000 0.563 104 R N 3.168 123.457 120.500 -0.351 0.000 3.610 104 R HA -0.376 4.005 4.340 0.068 0.000 0.274 104 R C 0.267 176.511 176.300 -0.094 0.000 1.123 104 R CA 0.960 56.871 56.100 -0.315 0.000 0.747 104 R CB -2.036 27.983 30.300 -0.469 0.000 1.149 104 R HN 0.886 nan 8.270 nan 0.000 0.471 105 N N -0.948 117.749 118.700 -0.005 0.000 2.708 105 N HA -0.232 4.548 4.740 0.068 0.000 0.249 105 N C 0.710 176.230 175.510 0.017 0.000 1.097 105 N CA 2.432 55.495 53.050 0.022 0.000 0.710 105 N CB -1.081 37.411 38.487 0.008 0.000 1.032 105 N HN 0.890 nan 8.380 nan 0.000 0.551 106 G N -3.063 105.756 108.800 0.033 0.000 2.175 106 G HA2 -0.017 3.984 3.960 0.068 0.000 0.244 106 G HA3 -0.017 3.984 3.960 0.068 0.000 0.244 106 G C 0.375 175.290 174.900 0.025 0.000 0.982 106 G CA 0.681 45.802 45.100 0.034 0.000 0.641 106 G HN 1.357 nan 8.290 nan 0.000 0.527 107 A N 0.276 123.093 122.820 -0.006 0.000 2.425 107 A HA 0.800 5.161 4.320 0.068 0.000 0.242 107 A C 1.127 178.701 177.584 -0.018 0.000 1.077 107 A CA 1.016 53.040 52.037 -0.022 0.000 0.781 107 A CB 0.321 19.288 19.000 -0.055 0.000 1.020 107 A HN 2.122 nan 8.150 nan 0.000 0.494 108 A N 1.002 123.805 122.820 -0.027 0.000 2.445 108 A HA 0.503 4.863 4.320 0.068 0.000 0.242 108 A C 0.033 177.531 177.584 -0.143 0.000 1.075 108 A CA -0.088 51.914 52.037 -0.060 0.000 0.777 108 A CB -0.051 18.927 19.000 -0.037 0.000 1.013 108 A HN 1.118 nan 8.150 nan 0.000 0.493 109 V N 1.860 121.582 119.914 -0.320 0.000 2.513 109 V HA 0.325 4.486 4.120 0.068 0.000 0.299 109 V C 0.516 176.312 176.094 -0.496 0.000 1.035 109 V CA -0.571 61.419 62.300 -0.517 0.000 0.889 109 V CB 1.826 33.108 31.823 -0.902 0.000 0.988 109 V HN 0.944 nan 8.190 nan 0.000 0.440 110 T N 4.225 118.627 114.554 -0.253 0.000 2.817 110 T HA 0.334 4.725 4.350 0.068 0.000 0.295 110 T C 0.795 175.508 174.700 0.022 0.000 0.958 110 T CA 0.589 62.644 62.100 -0.074 0.000 1.157 110 T CB 0.895 69.770 68.868 0.012 0.000 0.898 110 T HN 0.970 nan 8.240 nan 0.000 0.536 111 G N 2.110 110.996 108.800 0.144 0.000 2.783 111 G HA2 0.582 4.583 3.960 0.068 0.000 0.182 111 G HA3 0.582 4.583 3.960 0.068 0.000 0.182 111 G C 0.239 175.254 174.900 0.191 0.000 1.516 111 G CA -0.153 45.138 45.100 0.318 0.000 1.079 111 G HN 0.804 nan 8.290 nan 0.000 0.573 112 V N -3.534 116.483 119.914 0.172 0.000 3.234 112 V HA 0.821 4.982 4.120 0.068 0.000 0.317 112 V C 0.660 176.678 176.094 -0.126 0.000 1.147 112 V CA 0.395 62.698 62.300 0.005 0.000 1.037 112 V CB 1.496 33.286 31.823 -0.055 0.000 1.148 112 V HN 1.048 nan 8.190 nan 0.000 0.455 113 T N -2.298 112.000 114.554 -0.427 0.000 3.192 113 T HA 0.404 4.795 4.350 0.068 0.000 0.295 113 T C -0.155 173.832 174.700 -1.190 0.000 0.947 113 T CA 0.490 62.288 62.100 -0.503 0.000 0.916 113 T CB -0.586 68.183 68.868 -0.166 0.000 1.169 113 T HN 1.192 nan 8.240 nan 0.000 0.540 114 D N -0.289 119.125 120.400 -1.644 0.000 2.851 114 D HA 0.322 5.003 4.640 0.068 0.000 0.339 114 D C 0.784 176.535 176.300 -0.916 0.000 1.347 114 D CA -0.935 52.110 54.000 -1.591 0.000 0.888 114 D CB 0.675 41.088 40.800 -0.645 0.000 1.431 114 D HN -0.127 nan 8.370 nan 0.000 0.509 115 R N -0.909 119.389 120.500 -0.337 0.000 2.073 115 R HA 0.144 4.524 4.340 0.068 0.000 0.229 115 R C 0.801 177.089 176.300 -0.019 0.000 1.120 115 R CA 1.108 57.215 56.100 0.012 0.000 0.967 115 R CB -0.159 30.195 30.300 0.090 0.000 0.862 115 R HN 0.430 nan 8.270 nan 0.000 0.436 116 N N -0.844 117.814 118.700 -0.071 0.000 2.193 116 N HA 0.030 4.811 4.740 0.068 0.000 0.210 116 N C -0.448 175.036 175.510 -0.043 0.000 1.215 116 N CA 0.256 53.288 53.050 -0.031 0.000 0.901 116 N CB 1.195 39.673 38.487 -0.016 0.000 1.060 116 N HN -0.029 nan 8.380 nan 0.000 0.508 117 T N 1.953 116.456 114.554 -0.084 0.000 2.737 117 T HA 0.244 4.635 4.350 0.068 0.000 0.296 117 T C 0.562 175.235 174.700 -0.045 0.000 0.922 117 T CA -0.163 61.899 62.100 -0.065 0.000 1.079 117 T CB 1.654 70.470 68.868 -0.088 0.000 0.892 117 T HN -0.237 nan 8.240 nan 0.000 0.514 118 V N 4.773 124.680 119.914 -0.012 0.000 2.637 118 V HA 0.156 4.316 4.120 0.068 0.000 0.296 118 V C 0.352 176.456 176.094 0.016 0.000 1.046 118 V CA -0.345 61.961 62.300 0.010 0.000 1.066 118 V CB 1.128 32.968 31.823 0.028 0.000 0.968 118 V HN 0.639 nan 8.190 nan 0.000 0.483 119 V N 5.339 125.274 119.914 0.035 0.000 2.350 119 V HA 0.368 4.529 4.120 0.068 0.000 0.285 119 V C 0.002 176.141 176.094 0.074 0.000 1.014 119 V CA -0.889 61.447 62.300 0.060 0.000 0.831 119 V CB 1.455 33.327 31.823 0.081 0.000 1.000 119 V HN 0.834 nan 8.190 nan 0.000 0.433 120 N N 2.640 121.373 118.700 0.056 0.000 2.472 120 N HA 0.263 5.044 4.740 0.068 0.000 0.277 120 N C -0.574 174.962 175.510 0.044 0.000 1.081 120 N CA -0.198 52.850 53.050 -0.004 0.000 0.973 120 N CB 0.854 39.330 38.487 -0.018 0.000 1.105 120 N HN 0.776 nan 8.380 nan 0.000 0.470 121 H N 2.068 121.048 119.070 -0.150 0.000 2.638 121 H HA 0.338 4.935 4.556 0.069 0.000 0.303 121 H C -1.026 174.022 175.328 -0.467 0.000 1.034 121 H CA -0.563 55.388 56.048 -0.163 0.000 1.225 121 H CB -0.059 29.654 29.762 -0.081 0.000 1.394 121 H HN 0.305 nan 8.280 nan 0.000 0.477 122 F N 5.529 125.064 119.950 -0.693 0.000 2.445 122 F HA 0.189 4.757 4.527 0.069 0.000 0.359 122 F C -0.022 175.391 175.800 -0.644 0.000 1.101 122 F CA -0.253 57.422 58.000 -0.541 0.000 1.177 122 F CB 0.117 38.957 39.000 -0.267 0.000 1.110 122 F HN 0.483 nan 8.300 nan 0.000 0.522 123 F N 3.240 123.134 119.950 -0.094 0.000 2.602 123 F HA -0.037 4.530 4.527 0.067 0.000 0.367 123 F C 1.643 177.543 175.800 0.167 0.000 1.126 123 F CA -0.103 57.895 58.000 -0.003 0.000 1.321 123 F CB 0.273 39.209 39.000 -0.107 0.000 1.094 123 F HN 0.525 nan 8.300 nan 0.000 0.594 124 D N 0.794 121.531 120.400 0.561 0.000 2.133 124 D HA -0.144 4.537 4.640 0.068 0.000 0.192 124 D C 0.599 177.054 176.300 0.259 0.000 1.001 124 D CA 1.598 55.811 54.000 0.355 0.000 0.844 124 D CB -0.169 40.834 40.800 0.338 0.000 0.944 124 D HN 0.403 nan 8.370 nan 0.000 0.447 125 T N 1.055 115.784 114.554 0.291 0.000 2.861 125 T HA 0.399 4.790 4.350 0.068 0.000 0.287 125 T C -2.624 172.189 174.700 0.188 0.000 1.003 125 T CA -1.441 60.771 62.100 0.187 0.000 0.977 125 T CB 2.513 71.458 68.868 0.129 0.000 0.996 125 T HN -0.235 nan 8.240 nan 0.000 0.448 126 P HA 0.158 nan 4.420 nan 0.000 0.264 126 P C -0.732 176.563 177.300 -0.008 0.000 1.179 126 P CA 0.010 63.188 63.100 0.131 0.000 0.763 126 P CB 0.314 32.084 31.700 0.115 0.000 0.806 127 I N 2.749 123.246 120.570 -0.121 0.000 2.339 127 I HA 0.315 4.526 4.170 0.068 0.000 0.290 127 I C 0.780 176.802 176.117 -0.159 0.000 0.994 127 I CA -0.920 60.169 61.300 -0.352 0.000 1.191 127 I CB 1.387 38.852 38.000 -0.893 0.000 1.343 127 I HN 0.162 nan 8.210 nan 0.000 0.458 128 R N 5.669 126.084 120.500 -0.141 0.000 2.216 128 R HA 0.723 5.104 4.340 0.068 0.000 0.332 128 R C -1.036 175.245 176.300 -0.031 0.000 1.056 128 R CA -0.003 56.076 56.100 -0.036 0.000 0.901 128 R CB 0.707 30.989 30.300 -0.029 0.000 1.039 128 R HN 0.784 nan 8.270 nan 0.000 0.456 129 A N 3.833 126.701 122.820 0.079 0.000 2.612 129 A HA 0.439 4.800 4.320 0.068 0.000 0.293 129 A C -0.281 177.378 177.584 0.124 0.000 1.075 129 A CA -0.785 51.268 52.037 0.027 0.000 0.680 129 A CB 1.480 20.361 19.000 -0.199 0.000 1.279 129 A HN 0.784 nan 8.150 nan 0.000 0.411 130 R N -0.092 120.406 120.500 -0.005 0.000 2.123 130 R HA 0.275 4.656 4.340 0.068 0.000 0.209 130 R C -0.025 176.265 176.300 -0.016 0.000 1.078 130 R CA 1.092 57.205 56.100 0.021 0.000 1.028 130 R CB 0.229 30.519 30.300 -0.016 0.000 0.939 130 R HN 0.625 nan 8.270 nan 0.000 0.463 131 S N 0.064 115.652 115.700 -0.186 0.000 2.542 131 S HA 0.542 5.053 4.470 0.068 0.000 0.293 131 S C -0.997 173.367 174.600 -0.393 0.000 1.089 131 S CA -0.639 57.444 58.200 -0.195 0.000 0.961 131 S CB 2.471 65.665 63.200 -0.010 0.000 1.062 131 S HN 0.161 nan 8.310 nan 0.000 0.483 132 I N 1.368 121.749 120.570 -0.315 0.000 2.827 132 I HA 0.763 4.974 4.170 0.068 0.000 0.298 132 I C -1.564 174.517 176.117 -0.061 0.000 1.235 132 I CA -0.566 60.521 61.300 -0.355 0.000 1.021 132 I CB 1.680 39.077 38.000 -1.006 0.000 1.259 132 I HN 0.777 nan 8.210 nan 0.000 0.427 133 A N 7.495 130.432 122.820 0.196 0.000 2.422 133 A HA 0.748 5.108 4.320 0.068 0.000 0.302 133 A C -1.249 176.575 177.584 0.400 0.000 1.041 133 A CA -0.482 51.720 52.037 0.276 0.000 0.708 133 A CB 1.163 20.321 19.000 0.264 0.000 1.257 133 A HN 0.595 nan 8.150 nan 0.000 0.414 134 I N 3.001 123.769 120.570 0.330 0.000 2.325 134 I HA 0.261 4.472 4.170 0.068 0.000 0.291 134 I C -0.287 175.989 176.117 0.265 0.000 1.019 134 I CA -0.105 61.378 61.300 0.304 0.000 1.302 134 I CB 0.778 38.838 38.000 0.100 0.000 1.401 134 I HN 0.593 nan 8.210 nan 0.000 0.485 135 H N 6.863 126.133 119.070 0.334 0.000 2.725 135 H HA 0.285 4.882 4.556 0.068 0.000 0.283 135 H C -2.406 173.133 175.328 0.352 0.000 1.110 135 H CA -1.834 54.410 56.048 0.327 0.000 1.289 135 H CB 1.232 31.156 29.762 0.269 0.000 1.400 135 H HN 0.231 nan 8.280 nan 0.000 0.493 136 P HA -0.017 nan 4.420 nan 0.000 0.265 136 P C 0.611 178.181 177.300 0.451 0.000 1.193 136 P CA 0.291 63.631 63.100 0.400 0.000 0.765 136 P CB 1.193 33.042 31.700 0.249 0.000 0.823 137 L N 1.239 122.735 121.223 0.454 0.000 2.547 137 L HA 0.192 4.573 4.340 0.068 0.000 0.218 137 L C 0.949 177.978 176.870 0.265 0.000 1.048 137 L CA 0.693 55.747 54.840 0.357 0.000 0.859 137 L CB 0.071 42.261 42.059 0.217 0.000 1.128 137 L HN 0.431 nan 8.230 nan 0.000 0.483 138 T N -2.658 112.040 114.554 0.239 0.000 2.900 138 T HA 0.536 4.927 4.350 0.068 0.000 0.303 138 T C -1.577 173.208 174.700 0.141 0.000 1.142 138 T CA -0.642 61.374 62.100 -0.140 0.000 1.007 138 T CB 2.156 70.938 68.868 -0.144 0.000 1.156 138 T HN 0.229 nan 8.240 nan 0.000 0.490 139 W N 0.527 121.829 121.300 0.004 0.000 3.066 139 W HA 0.743 5.431 4.660 0.046 0.000 0.330 139 W C -1.643 174.786 176.519 -0.151 0.000 1.253 139 W CA -1.025 56.293 57.345 -0.046 0.000 1.187 139 W CB 0.886 30.294 29.460 -0.087 0.000 1.434 139 W HN 0.802 nan 8.180 nan 0.000 0.572 140 N N 0.664 119.281 118.700 -0.138 0.000 2.424 140 N HA 0.492 5.273 4.740 0.068 0.000 0.271 140 N C 0.811 176.144 175.510 -0.295 0.000 0.985 140 N CA 0.996 53.796 53.050 -0.416 0.000 0.921 140 N CB 1.558 39.370 38.487 -1.125 0.000 1.149 140 N HN 1.223 nan 8.380 nan 0.000 0.492 141 G N 1.982 110.718 108.800 -0.108 0.000 3.444 141 G HA2 -0.300 3.701 3.960 0.068 0.000 0.222 141 G HA3 -0.300 3.701 3.960 0.068 0.000 0.222 141 G C -0.071 174.890 174.900 0.101 0.000 1.358 141 G CA 0.810 45.874 45.100 -0.059 0.000 0.880 141 G HN 0.891 nan 8.290 nan 0.000 0.555 142 H N -1.092 117.944 119.070 -0.056 0.000 2.987 142 H HA 0.600 5.159 4.556 0.004 0.000 0.316 142 H C -0.808 174.292 175.328 -0.381 0.000 1.380 142 H CA -0.678 55.228 56.048 -0.235 0.000 1.160 142 H CB 0.754 30.335 29.762 -0.302 0.000 1.865 142 H HN 0.297 nan 8.280 nan 0.000 0.521 143 I N 3.079 123.048 120.570 -1.003 0.000 2.311 143 I HA 0.244 4.455 4.170 0.068 0.000 0.297 143 I C -0.551 175.258 176.117 -0.514 0.000 1.131 143 I CA 0.435 61.264 61.300 -0.785 0.000 1.289 143 I CB -0.029 37.339 38.000 -1.053 0.000 1.446 143 I HN 0.319 nan 8.210 nan 0.000 0.524 144 S N 7.330 122.881 115.700 -0.248 0.000 2.619 144 S HA 0.794 5.305 4.470 0.068 0.000 0.280 144 S C -0.691 173.895 174.600 -0.023 0.000 1.150 144 S CA -0.705 57.394 58.200 -0.168 0.000 0.978 144 S CB 2.061 65.226 63.200 -0.058 0.000 1.041 144 S HN 0.445 nan 8.310 nan 0.000 0.485 145 L N 0.218 121.453 121.223 0.020 0.000 2.568 145 L HA 0.810 5.191 4.340 0.068 0.000 0.257 145 L C -1.045 175.909 176.870 0.141 0.000 1.024 145 L CA -0.969 53.942 54.840 0.118 0.000 0.854 145 L CB 1.451 43.592 42.059 0.138 0.000 1.460 145 L HN 0.503 nan 8.230 nan 0.000 0.409 146 R N 0.265 120.829 120.500 0.107 0.000 2.854 146 R HA 0.961 5.342 4.340 0.068 0.000 0.271 146 R C -1.115 175.195 176.300 0.017 0.000 0.996 146 R CA -0.321 55.827 56.100 0.080 0.000 0.961 146 R CB 2.035 32.394 30.300 0.097 0.000 1.182 146 R HN 1.088 nan 8.270 nan 0.000 0.479 147 C N -0.880 118.401 119.300 -0.032 0.000 3.321 147 C HA 0.807 5.307 4.460 0.068 0.000 0.329 147 C C -1.390 173.484 174.990 -0.193 0.000 1.394 147 C CA -0.834 58.094 59.018 -0.150 0.000 1.291 147 C CB 1.717 29.306 27.740 -0.252 0.000 1.606 147 C HN 0.875 nan 8.230 nan 0.000 0.463 148 E N -0.335 119.664 120.200 -0.335 0.000 2.372 148 E HA 0.772 5.162 4.350 0.068 0.000 0.279 148 E C -2.094 174.147 176.600 -0.598 0.000 0.946 148 E CA -0.381 55.778 56.400 -0.402 0.000 0.769 148 E CB 1.486 30.937 29.700 -0.416 0.000 1.230 148 E HN 0.597 nan 8.360 nan 0.000 0.442 149 F N 2.446 122.271 119.950 -0.209 0.000 2.495 149 F HA 0.522 5.089 4.527 0.067 0.000 0.327 149 F C -0.725 174.930 175.800 -0.242 0.000 1.103 149 F CA -0.622 57.372 58.000 -0.010 0.000 0.949 149 F CB 1.372 40.529 39.000 0.262 0.000 1.142 149 F HN 0.335 nan 8.300 nan 0.000 0.457 150 Y N 0.853 121.285 120.300 0.221 0.000 2.328 150 Y HA 0.520 5.110 4.550 0.067 0.000 0.336 150 Y C 0.268 176.180 175.900 0.019 0.000 0.960 150 Y CA -1.004 57.135 58.100 0.065 0.000 1.134 150 Y CB 1.945 40.398 38.460 -0.011 0.000 1.166 150 Y HN 0.576 nan 8.280 nan 0.000 0.464 151 T N -0.143 114.430 114.554 0.032 0.000 2.924 151 T HA 0.411 4.802 4.350 0.068 0.000 0.291 151 T C -0.478 174.195 174.700 -0.045 0.000 1.045 151 T CA -1.244 60.774 62.100 -0.137 0.000 1.015 151 T CB 1.533 70.143 68.868 -0.430 0.000 1.103 151 T HN 0.386 nan 8.240 nan 0.000 0.496 152 Q N 1.432 121.200 119.800 -0.053 0.000 2.395 152 Q HA 0.231 4.611 4.340 0.068 0.000 0.271 152 Q C -2.275 173.699 176.000 -0.043 0.000 1.026 152 Q CA -1.320 54.469 55.803 -0.022 0.000 0.900 152 Q CB -0.138 28.590 28.738 -0.017 0.000 1.266 152 Q HN 0.505 nan 8.270 nan 0.000 0.430 153 P HA -0.064 nan 4.420 nan 0.000 0.265 153 P C -0.520 176.760 177.300 -0.033 0.000 1.187 153 P CA 0.103 63.190 63.100 -0.022 0.000 0.766 153 P CB 0.384 32.080 31.700 -0.007 0.000 0.820 154 V N 0.651 120.543 119.914 -0.036 0.000 2.732 154 V HA 0.637 4.798 4.120 0.068 0.000 0.310 154 V C -0.439 175.642 176.094 -0.021 0.000 1.053 154 V CA -0.749 61.530 62.300 -0.035 0.000 0.957 154 V CB 1.660 33.457 31.823 -0.042 0.000 1.018 154 V HN 0.313 nan 8.190 nan 0.000 0.452 155 Q N 1.705 121.495 119.800 -0.017 0.000 2.365 155 Q HA 0.703 5.084 4.340 0.068 0.000 0.269 155 Q C -0.589 175.407 176.000 -0.007 0.000 1.061 155 Q CA -0.211 55.586 55.803 -0.011 0.000 0.816 155 Q CB 2.008 30.738 28.738 -0.013 0.000 1.325 155 Q HN 1.015 nan 8.270 nan 0.000 0.446 156 S N 0.936 116.635 115.700 -0.001 0.000 2.473 156 S HA 0.793 5.303 4.470 0.068 0.000 0.307 156 S C -0.863 173.745 174.600 0.012 0.000 1.094 156 S CA -0.478 57.727 58.200 0.008 0.000 1.070 156 S CB 0.549 63.757 63.200 0.013 0.000 1.019 156 S HN 0.611 nan 8.310 nan 0.000 0.480 157 S N 2.957 118.669 115.700 0.020 0.000 2.600 157 S HA 0.866 5.377 4.470 0.068 0.000 0.300 157 S C -0.987 173.654 174.600 0.069 0.000 1.087 157 S CA -0.707 57.510 58.200 0.028 0.000 0.965 157 S CB 1.522 64.728 63.200 0.010 0.000 1.089 157 S HN 0.612 nan 8.310 nan 0.000 0.496 158 V N 1.522 121.505 119.914 0.115 0.000 2.638 158 V HA 0.644 4.805 4.120 0.068 0.000 0.306 158 V C -0.472 175.786 176.094 0.273 0.000 1.052 158 V CA -0.407 62.022 62.300 0.216 0.000 0.885 158 V CB 2.004 34.021 31.823 0.324 0.000 0.999 158 V HN 1.087 nan 8.190 nan 0.000 0.424 159 T N 4.648 119.341 114.554 0.232 0.000 2.841 159 T HA 0.576 4.967 4.350 0.068 0.000 0.283 159 T C -0.856 173.949 174.700 0.175 0.000 1.000 159 T CA -0.589 61.623 62.100 0.187 0.000 0.977 159 T CB 1.671 70.593 68.868 0.090 0.000 0.979 159 T HN 0.678 nan 8.240 nan 0.000 0.446 160 Q N 1.596 121.494 119.800 0.165 0.000 2.337 160 Q HA 0.623 5.004 4.340 0.068 0.000 0.270 160 Q C -1.200 174.847 176.000 0.078 0.000 1.043 160 Q CA -0.861 54.973 55.803 0.051 0.000 0.794 160 Q CB 2.801 31.445 28.738 -0.157 0.000 1.281 160 Q HN 0.356 nan 8.270 nan 0.000 0.446 161 V N 1.360 121.254 119.914 -0.034 0.000 2.427 161 V HA 0.704 4.865 4.120 0.068 0.000 0.286 161 V C 0.207 176.073 176.094 -0.380 0.000 1.034 161 V CA -0.423 61.768 62.300 -0.183 0.000 0.893 161 V CB 1.672 33.437 31.823 -0.097 0.000 0.982 161 V HN 0.866 nan 8.190 nan 0.000 0.452 162 G N 3.098 111.321 108.800 -0.963 0.000 2.609 162 G HA2 0.714 4.714 3.960 0.068 0.000 0.308 162 G HA3 0.714 4.714 3.960 0.068 0.000 0.308 162 G C -0.683 173.936 174.900 -0.468 0.000 1.369 162 G CA -0.293 44.267 45.100 -0.900 0.000 0.958 162 G HN 1.035 nan 8.290 nan 0.000 0.499 163 A N 2.497 125.226 122.820 -0.153 0.000 2.312 163 A HA 0.720 5.080 4.320 0.068 0.000 0.328 163 A C 0.111 177.727 177.584 0.053 0.000 1.158 163 A CA -0.382 51.631 52.037 -0.039 0.000 0.821 163 A CB 0.558 19.542 19.000 -0.026 0.000 1.170 163 A HN 0.860 nan 8.150 nan 0.000 0.490 164 D N 0.145 120.603 120.400 0.096 0.000 2.775 164 D HA -0.121 4.560 4.640 0.068 0.000 0.235 164 D C -0.192 176.234 176.300 0.210 0.000 1.120 164 D CA 0.730 54.804 54.000 0.124 0.000 0.708 164 D CB -1.534 39.296 40.800 0.049 0.000 1.084 164 D HN 0.373 nan 8.370 nan 0.000 0.434 165 I N 0.550 121.300 120.570 0.301 0.000 2.533 165 I HA 0.185 4.396 4.170 0.068 0.000 0.284 165 I C 0.524 176.982 176.117 0.569 0.000 1.109 165 I CA -0.024 61.507 61.300 0.385 0.000 1.412 165 I CB -0.344 37.882 38.000 0.377 0.000 1.396 165 I HN 0.028 nan 8.210 nan 0.000 0.543 166 Y N 4.898 125.353 120.300 0.258 0.000 2.457 166 Y HA 0.243 4.833 4.550 0.068 0.000 0.343 166 Y C 1.328 177.163 175.900 -0.108 0.000 0.994 166 Y CA -1.103 57.014 58.100 0.027 0.000 1.031 166 Y CB 1.934 40.402 38.460 0.013 0.000 1.246 166 Y HN 0.721 nan 8.280 nan 0.000 0.449 167 T N 0.784 114.766 114.554 -0.954 0.000 2.915 167 T HA 0.364 4.755 4.350 0.068 0.000 0.269 167 T C 0.884 175.167 174.700 -0.694 0.000 1.071 167 T CA 0.836 62.457 62.100 -0.798 0.000 1.132 167 T CB -0.784 67.570 68.868 -0.857 0.000 0.878 167 T HN 1.722 nan 8.240 nan 0.000 0.479 168 G N 1.019 109.109 108.800 -1.183 0.000 2.690 168 G HA2 -0.010 3.991 3.960 0.068 0.000 0.686 168 G HA3 -0.010 3.991 3.960 0.068 0.000 0.686 168 G C -1.367 173.119 174.900 -0.690 0.000 1.277 168 G CA -0.632 44.051 45.100 -0.694 0.000 0.799 168 G HN 0.381 nan 8.290 nan 0.000 0.613 169 D N 0.461 120.692 120.400 -0.282 0.000 2.414 169 D HA 0.382 5.063 4.640 0.068 0.000 0.242 169 D C 1.250 177.138 176.300 -0.687 0.000 1.129 169 D CA 0.769 54.547 54.000 -0.371 0.000 0.885 169 D CB 0.578 41.360 40.800 -0.029 0.000 1.198 169 D HN 0.875 nan 8.370 nan 0.000 0.437 170 N N 0.544 118.354 118.700 -1.483 0.000 2.714 170 N HA -0.208 4.573 4.740 0.068 0.000 0.253 170 N C -0.315 174.916 175.510 -0.465 0.000 1.024 170 N CA 0.446 52.919 53.050 -0.962 0.000 0.726 170 N CB -1.181 37.024 38.487 -0.470 0.000 0.908 170 N HN 0.542 nan 8.380 nan 0.000 0.542 171 C N -1.595 117.437 119.300 -0.447 0.000 2.640 171 C HA 0.745 5.246 4.460 0.068 0.000 0.330 171 C C 2.363 177.251 174.990 -0.171 0.000 1.416 171 C CA -0.098 58.748 59.018 -0.287 0.000 2.396 171 C CB 0.153 27.701 27.740 -0.320 0.000 2.330 171 C HN 0.614 nan 8.230 nan 0.000 0.704 172 A N 0.189 122.943 122.820 -0.110 0.000 2.125 172 A HA 0.013 4.374 4.320 0.068 0.000 0.219 172 A C 1.994 179.561 177.584 -0.028 0.000 1.156 172 A CA 1.353 53.358 52.037 -0.054 0.000 0.671 172 A CB -0.777 18.207 19.000 -0.026 0.000 0.794 172 A HN 0.887 nan 8.150 nan 0.000 0.459 173 L N -0.702 120.501 121.223 -0.034 0.000 2.551 173 L HA -0.041 4.339 4.340 0.068 0.000 0.228 173 L C 1.750 178.613 176.870 -0.011 0.000 1.153 173 L CA 0.598 55.440 54.840 0.002 0.000 0.851 173 L CB -0.457 41.611 42.059 0.014 0.000 0.959 173 L HN 0.308 nan 8.230 nan 0.000 0.451 174 N N -0.543 118.135 118.700 -0.037 0.000 2.383 174 N HA -0.021 4.759 4.740 0.068 0.000 0.192 174 N C 0.147 175.654 175.510 -0.004 0.000 1.141 174 N CA 0.220 53.260 53.050 -0.017 0.000 0.851 174 N CB 0.314 38.782 38.487 -0.032 0.000 0.976 174 N HN 0.073 nan 8.380 nan 0.000 0.465 175 T N -1.816 112.735 114.554 -0.005 0.000 2.896 175 T HA 0.633 5.024 4.350 0.068 0.000 0.297 175 T C -0.380 174.327 174.700 0.011 0.000 1.108 175 T CA 0.169 62.271 62.100 0.003 0.000 1.004 175 T CB 1.044 69.911 68.868 -0.002 0.000 1.159 175 T HN 0.312 nan 8.240 nan 0.000 0.499 176 G N 1.775 110.583 108.800 0.013 0.000 2.710 176 G HA2 0.123 4.124 3.960 0.068 0.000 0.668 176 G HA3 0.123 4.124 3.960 0.068 0.000 0.668 176 G C -0.685 174.232 174.900 0.027 0.000 1.320 176 G CA -0.193 44.920 45.100 0.021 0.000 0.860 176 G HN 1.102 nan 8.290 nan 0.000 0.538 177 S N -0.515 115.207 115.700 0.037 0.000 2.595 177 S HA 1.014 5.524 4.470 0.068 0.000 0.281 177 S C 0.622 175.263 174.600 0.069 0.000 1.117 177 S CA 0.887 59.114 58.200 0.045 0.000 0.873 177 S CB 1.450 64.671 63.200 0.035 0.000 1.108 177 S HN 2.820 nan 8.310 nan 0.000 0.477 178 G N 1.705 110.562 108.800 0.095 0.000 2.728 178 G HA2 -0.146 3.855 3.960 0.068 0.000 0.294 178 G HA3 -0.146 3.855 3.960 0.068 0.000 0.294 178 G C -0.644 174.367 174.900 0.184 0.000 1.342 178 G CA -0.609 44.569 45.100 0.130 0.000 0.866 178 G HN 0.802 nan 8.290 nan 0.000 0.534 179 K N 0.422 120.937 120.400 0.193 0.000 2.472 179 K HA 0.385 4.746 4.320 0.068 0.000 0.280 179 K C 0.367 177.067 176.600 0.166 0.000 1.028 179 K CA 0.508 56.925 56.287 0.216 0.000 1.045 179 K CB 0.118 32.681 32.500 0.106 0.000 0.902 179 K HN 0.569 nan 8.250 nan 0.000 0.478 180 R N 3.115 123.744 120.500 0.215 0.000 2.673 180 R HA 0.284 4.665 4.340 0.068 0.000 0.281 180 R C -1.147 175.284 176.300 0.219 0.000 0.991 180 R CA -0.748 55.452 56.100 0.167 0.000 0.896 180 R CB 2.118 32.499 30.300 0.135 0.000 1.201 180 R HN 0.633 nan 8.270 nan 0.000 0.457 181 E N 1.167 121.467 120.200 0.166 0.000 2.288 181 E HA 0.457 4.848 4.350 0.068 0.000 0.268 181 E C -1.269 175.425 176.600 0.156 0.000 0.885 181 E CA -0.957 55.562 56.400 0.199 0.000 0.767 181 E CB 3.049 32.833 29.700 0.139 0.000 1.220 181 E HN 0.064 nan 8.360 nan 0.000 0.427 182 V N 2.672 122.709 119.914 0.205 0.000 2.444 182 V HA 0.271 4.432 4.120 0.068 0.000 0.294 182 V C -0.613 175.609 176.094 0.214 0.000 1.022 182 V CA -0.757 61.642 62.300 0.166 0.000 0.850 182 V CB 1.735 33.636 31.823 0.130 0.000 0.992 182 V HN 0.416 nan 8.190 nan 0.000 0.426 183 V N 6.052 126.040 119.914 0.123 0.000 2.370 183 V HA 0.450 4.611 4.120 0.068 0.000 0.283 183 V C -0.176 175.957 176.094 0.064 0.000 1.023 183 V CA -0.531 61.818 62.300 0.081 0.000 0.857 183 V CB 1.771 33.612 31.823 0.031 0.000 0.985 183 V HN 0.585 nan 8.190 nan 0.000 0.443 184 V N 7.775 127.723 119.914 0.057 0.000 2.326 184 V HA 0.360 4.521 4.120 0.068 0.000 0.281 184 V C -2.368 173.658 176.094 -0.113 0.000 1.015 184 V CA -1.964 60.350 62.300 0.023 0.000 0.823 184 V CB 1.668 33.577 31.823 0.144 0.000 1.009 184 V HN 0.724 nan 8.190 nan 0.000 0.436 185 P HA 0.258 nan 4.420 nan 0.000 0.271 185 P C -0.758 176.343 177.300 -0.333 0.000 1.216 185 P CA 0.010 62.968 63.100 -0.238 0.000 0.776 185 P CB 0.926 32.530 31.700 -0.160 0.000 0.881 186 V N 4.059 123.621 119.914 -0.587 0.000 2.588 186 V HA 0.345 4.505 4.120 0.068 0.000 0.304 186 V C -0.044 175.665 176.094 -0.641 0.000 1.042 186 V CA -0.604 61.300 62.300 -0.661 0.000 0.877 186 V CB 2.013 33.127 31.823 -1.183 0.000 0.996 186 V HN 0.411 nan 8.190 nan 0.000 0.425 187 K N 4.032 124.199 120.400 -0.388 0.000 2.274 187 K HA 0.587 4.948 4.320 0.068 0.000 0.262 187 K C -1.031 175.457 176.600 -0.187 0.000 0.961 187 K CA -0.516 55.583 56.287 -0.314 0.000 0.833 187 K CB 1.583 33.996 32.500 -0.144 0.000 1.102 187 K HN 0.392 nan 8.250 nan 0.000 0.436 188 F N 1.884 121.814 119.950 -0.035 0.000 2.496 188 F HA -0.039 4.529 4.527 0.068 0.000 0.344 188 F C 2.252 177.994 175.800 -0.097 0.000 1.155 188 F CA -0.086 57.886 58.000 -0.046 0.000 1.302 188 F CB 0.396 39.291 39.000 -0.176 0.000 1.159 188 F HN 0.631 nan 8.300 nan 0.000 0.595 189 Q N 1.339 121.195 119.800 0.094 0.000 2.152 189 Q HA -0.156 4.225 4.340 0.068 0.000 0.206 189 Q C -0.418 175.647 176.000 0.108 0.000 0.985 189 Q CA 1.545 57.390 55.803 0.070 0.000 0.863 189 Q CB -0.001 28.789 28.738 0.087 0.000 0.904 189 Q HN 0.548 nan 8.270 nan 0.000 0.422 190 F N -1.628 118.312 119.950 -0.016 0.000 2.613 190 F HA 0.503 5.071 4.527 0.068 0.000 0.314 190 F C -1.033 174.706 175.800 -0.101 0.000 1.075 190 F CA -1.632 56.331 58.000 -0.061 0.000 0.945 190 F CB 1.098 40.036 39.000 -0.103 0.000 1.310 190 F HN -0.178 nan 8.300 nan 0.000 0.467 191 E N 2.086 122.400 120.200 0.190 0.000 2.290 191 E HA 0.246 4.637 4.350 0.068 0.000 0.277 191 E C -1.166 175.545 176.600 0.185 0.000 1.035 191 E CA -0.508 55.988 56.400 0.160 0.000 0.873 191 E CB 0.511 30.315 29.700 0.174 0.000 1.029 191 E HN 0.521 nan 8.360 nan 0.000 0.419 192 F N 2.414 122.447 119.950 0.138 0.000 2.496 192 F HA 0.139 4.706 4.527 0.068 0.000 0.344 192 F C 1.408 177.279 175.800 0.118 0.000 1.155 192 F CA 0.465 58.531 58.000 0.110 0.000 1.302 192 F CB 0.863 39.837 39.000 -0.043 0.000 1.159 192 F HN 0.683 nan 8.300 nan 0.000 0.595 193 A N 0.910 123.922 122.820 0.319 0.000 2.014 193 A HA 0.082 4.443 4.320 0.068 0.000 0.218 193 A C 0.898 178.565 177.584 0.139 0.000 1.163 193 A CA 1.584 53.731 52.037 0.184 0.000 0.652 193 A CB -0.718 18.366 19.000 0.141 0.000 0.808 193 A HN 0.748 nan 8.150 nan 0.000 0.449 194 T N -4.459 110.176 114.554 0.135 0.000 2.838 194 T HA 0.532 4.922 4.350 0.068 0.000 0.292 194 T C -0.622 174.089 174.700 0.019 0.000 1.113 194 T CA -0.780 61.357 62.100 0.062 0.000 1.008 194 T CB 0.722 69.603 68.868 0.022 0.000 1.259 194 T HN 0.309 nan 8.240 nan 0.000 0.520 195 L N 3.322 124.536 121.223 -0.015 0.000 2.477 195 L HA 0.409 4.790 4.340 0.068 0.000 0.272 195 L C -2.110 174.650 176.870 -0.184 0.000 1.157 195 L CA -1.041 53.768 54.840 -0.053 0.000 0.889 195 L CB -0.027 42.014 42.059 -0.031 0.000 1.158 195 L HN 0.531 nan 8.230 nan 0.000 0.473 196 P HA 0.252 nan 4.420 nan 0.000 0.278 196 P C -1.443 175.676 177.300 -0.302 0.000 1.258 196 P CA -0.632 62.155 63.100 -0.522 0.000 0.811 196 P CB 0.917 32.005 31.700 -1.021 0.000 1.063 197 K N 0.103 120.330 120.400 -0.289 0.000 2.123 197 K HA 0.555 4.916 4.320 0.068 0.000 0.259 197 K C -0.880 175.587 176.600 -0.222 0.000 0.960 197 K CA -0.931 55.231 56.287 -0.208 0.000 0.872 197 K CB 1.479 33.886 32.500 -0.156 0.000 1.079 197 K HN 0.156 nan 8.250 nan 0.000 0.440 198 V N 1.883 121.666 119.914 -0.217 0.000 2.483 198 V HA 0.428 4.589 4.120 0.068 0.000 0.297 198 V C -0.589 175.390 176.094 -0.191 0.000 1.027 198 V CA -1.041 61.110 62.300 -0.248 0.000 0.855 198 V CB 1.520 33.039 31.823 -0.506 0.000 0.995 198 V HN 0.902 nan 8.190 nan 0.000 0.424 199 A N 5.139 127.895 122.820 -0.106 0.000 2.301 199 A HA 0.864 5.225 4.320 0.068 0.000 0.298 199 A C -0.917 176.645 177.584 -0.037 0.000 1.185 199 A CA -0.333 51.663 52.037 -0.068 0.000 0.830 199 A CB 0.789 19.770 19.000 -0.031 0.000 1.112 199 A HN 0.926 nan 8.150 nan 0.000 0.508 200 L N 3.115 124.296 121.223 -0.071 0.000 2.504 200 L HA 0.521 4.902 4.340 0.068 0.000 0.265 200 L C -1.133 175.657 176.870 -0.133 0.000 0.975 200 L CA -0.065 54.746 54.840 -0.049 0.000 0.864 200 L CB 1.200 43.201 42.059 -0.096 0.000 1.212 200 L HN 0.801 nan 8.230 nan 0.000 0.416 201 N N 3.802 122.446 118.700 -0.094 0.000 2.262 201 N HA 0.571 5.352 4.740 0.068 0.000 0.295 201 N C -1.332 174.142 175.510 -0.061 0.000 1.161 201 N CA -0.624 52.336 53.050 -0.151 0.000 0.767 201 N CB 1.485 39.951 38.487 -0.035 0.000 1.499 201 N HN 0.295 nan 8.380 nan 0.000 0.476 202 F N 1.107 121.125 119.950 0.113 0.000 2.529 202 F HA 0.069 4.637 4.527 0.068 0.000 0.365 202 F C 1.353 177.217 175.800 0.106 0.000 1.102 202 F CA 0.126 58.205 58.000 0.132 0.000 1.271 202 F CB 0.631 39.696 39.000 0.109 0.000 1.120 202 F HN 0.661 nan 8.300 nan 0.000 0.579 203 D N 0.627 121.218 120.400 0.319 0.000 2.500 203 D HA 0.029 4.710 4.640 0.068 0.000 0.218 203 D C -0.081 176.309 176.300 0.150 0.000 1.140 203 D CA 0.094 54.210 54.000 0.193 0.000 0.830 203 D CB 0.363 41.243 40.800 0.133 0.000 1.055 203 D HN 0.584 nan 8.370 nan 0.000 0.512 204 Q N 0.324 120.233 119.800 0.183 0.000 2.281 204 Q HA 0.523 4.904 4.340 0.068 0.000 0.263 204 Q C -1.924 174.130 176.000 0.090 0.000 0.989 204 Q CA -0.559 55.306 55.803 0.105 0.000 0.852 204 Q CB 1.938 30.719 28.738 0.072 0.000 1.337 204 Q HN 0.071 nan 8.270 nan 0.000 0.418 205 I N 2.756 123.329 120.570 0.006 0.000 2.498 205 I HA 0.382 4.593 4.170 0.068 0.000 0.290 205 I C -1.116 174.979 176.117 -0.036 0.000 1.032 205 I CA -0.552 60.702 61.300 -0.077 0.000 1.073 205 I CB 2.063 39.938 38.000 -0.209 0.000 1.251 205 I HN 0.496 nan 8.210 nan 0.000 0.426 206 D N 6.703 127.097 120.400 -0.010 0.000 2.330 206 D HA 0.426 5.106 4.640 0.068 0.000 0.249 206 D C -1.299 175.014 176.300 0.022 0.000 1.306 206 D CA -0.131 53.881 54.000 0.019 0.000 0.956 206 D CB 1.252 42.121 40.800 0.116 0.000 1.261 206 D HN 0.648 nan 8.370 nan 0.000 0.544 207 C N 0.491 119.772 119.300 -0.033 0.000 3.173 207 C HA 0.877 5.377 4.460 0.068 0.000 0.310 207 C C -0.127 174.831 174.990 -0.053 0.000 1.306 207 C CA -0.656 58.337 59.018 -0.041 0.000 1.426 207 C CB 1.290 28.976 27.740 -0.090 0.000 1.800 207 C HN 0.398 nan 8.230 nan 0.000 0.470 208 T N 2.311 116.836 114.554 -0.049 0.000 2.829 208 T HA 0.556 4.947 4.350 0.068 0.000 0.282 208 T C -0.278 174.378 174.700 -0.075 0.000 0.990 208 T CA -0.029 62.038 62.100 -0.054 0.000 1.028 208 T CB 1.120 69.966 68.868 -0.037 0.000 0.951 208 T HN 0.944 nan 8.240 nan 0.000 0.460 209 D N 1.293 121.649 120.400 -0.073 0.000 2.360 209 D HA 0.432 5.113 4.640 0.068 0.000 0.242 209 D C -0.542 175.712 176.300 -0.076 0.000 1.184 209 D CA -0.841 53.109 54.000 -0.083 0.000 0.930 209 D CB 0.535 41.292 40.800 -0.071 0.000 1.161 209 D HN 0.630 nan 8.370 nan 0.000 0.447 210 A N 0.612 123.380 122.820 -0.087 0.000 2.375 210 A HA 0.553 4.913 4.320 0.068 0.000 0.291 210 A C 0.091 177.639 177.584 -0.060 0.000 1.160 210 A CA -0.639 51.355 52.037 -0.073 0.000 0.747 210 A CB 0.268 19.215 19.000 -0.089 0.000 1.170 210 A HN 0.724 nan 8.150 nan 0.000 0.458 211 T N 2.437 116.966 114.554 -0.042 0.000 3.720 211 T HA -0.251 4.140 4.350 0.068 0.000 0.381 211 T C 0.628 175.308 174.700 -0.034 0.000 0.763 211 T CA 1.623 63.705 62.100 -0.031 0.000 1.957 211 T CB -2.197 66.657 68.868 -0.023 0.000 1.767 211 T HN 1.372 nan 8.240 nan 0.000 0.743 212 N N -2.266 116.411 118.700 -0.039 0.000 2.900 212 N HA -0.205 4.575 4.740 0.068 0.000 0.240 212 N C 0.060 175.541 175.510 -0.048 0.000 0.953 212 N CA 1.451 54.478 53.050 -0.038 0.000 0.950 212 N CB -0.470 38.001 38.487 -0.027 0.000 1.102 212 N HN 0.684 nan 8.380 nan 0.000 0.593 213 Q N 0.779 120.541 119.800 -0.064 0.000 2.243 213 Q HA 0.440 4.821 4.340 0.068 0.000 0.252 213 Q C -0.889 175.037 176.000 -0.123 0.000 0.909 213 Q CA 0.064 55.817 55.803 -0.084 0.000 0.922 213 Q CB 1.217 29.898 28.738 -0.095 0.000 1.215 213 Q HN 0.130 nan 8.270 nan 0.000 0.427 214 T N 5.048 119.529 114.554 -0.121 0.000 2.767 214 T HA 0.538 4.928 4.350 0.068 0.000 0.288 214 T C -0.580 173.980 174.700 -0.233 0.000 0.963 214 T CA -0.473 61.532 62.100 -0.157 0.000 1.019 214 T CB 0.399 69.199 68.868 -0.113 0.000 0.923 214 T HN 0.431 nan 8.240 nan 0.000 0.468 215 R N 3.658 123.931 120.500 -0.378 0.000 2.521 215 R HA 0.573 4.954 4.340 0.068 0.000 0.295 215 R C -0.663 175.324 176.300 -0.522 0.000 1.183 215 R CA -0.513 55.149 56.100 -0.731 0.000 0.957 215 R CB 0.997 30.449 30.300 -1.413 0.000 1.171 215 R HN 0.682 nan 8.270 nan 0.000 0.494 216 I N -1.743 118.730 120.570 -0.162 0.000 2.913 216 I HA 0.918 5.129 4.170 0.068 0.000 0.302 216 I C -0.612 175.633 176.117 0.214 0.000 1.246 216 I CA -1.059 60.240 61.300 -0.001 0.000 1.010 216 I CB 2.815 40.707 38.000 -0.179 0.000 1.259 216 I HN 0.530 nan 8.210 nan 0.000 0.434 217 G N 2.321 111.106 108.800 -0.025 0.000 2.698 217 G HA2 0.624 4.625 3.960 0.068 0.000 0.293 217 G HA3 0.624 4.625 3.960 0.068 0.000 0.293 217 G C -2.203 172.432 174.900 -0.441 0.000 1.437 217 G CA -0.813 44.062 45.100 -0.374 0.000 0.852 217 G HN 0.829 nan 8.290 nan 0.000 0.499 218 V N -0.011 119.751 119.914 -0.254 0.000 2.851 218 V HA 0.858 5.018 4.120 0.068 0.000 0.307 218 V C -1.545 174.529 176.094 -0.034 0.000 1.129 218 V CA -0.540 61.661 62.300 -0.164 0.000 0.932 218 V CB 2.102 33.700 31.823 -0.375 0.000 1.024 218 V HN 1.137 nan 8.190 nan 0.000 0.426 219 Q N 7.012 126.844 119.800 0.053 0.000 2.353 219 Q HA 0.676 5.057 4.340 0.068 0.000 0.275 219 Q C -3.064 172.926 176.000 -0.017 0.000 1.029 219 Q CA -1.456 54.363 55.803 0.027 0.000 0.848 219 Q CB 3.433 32.236 28.738 0.109 0.000 1.390 219 Q HN 0.525 nan 8.270 nan 0.000 0.401 220 P HA 0.408 nan 4.420 nan 0.000 0.278 220 P C -1.357 175.937 177.300 -0.011 0.000 1.238 220 P CA -0.409 62.673 63.100 -0.030 0.000 0.794 220 P CB 0.891 32.379 31.700 -0.352 0.000 0.955 221 R N 2.119 122.650 120.500 0.053 0.000 2.744 221 R HA 0.382 4.763 4.340 0.068 0.000 0.279 221 R C -0.576 175.744 176.300 0.033 0.000 0.977 221 R CA -0.525 55.581 56.100 0.010 0.000 0.906 221 R CB 0.762 31.055 30.300 -0.011 0.000 1.197 221 R HN 0.397 nan 8.270 nan 0.000 0.463 222 N N 2.211 120.915 118.700 0.006 0.000 2.738 222 N HA -0.198 4.583 4.740 0.068 0.000 0.249 222 N C -0.752 174.781 175.510 0.038 0.000 1.047 222 N CA 0.909 53.965 53.050 0.010 0.000 0.707 222 N CB -1.302 37.184 38.487 -0.001 0.000 0.937 222 N HN 0.552 nan 8.380 nan 0.000 0.545 223 I N 0.716 121.310 120.570 0.040 0.000 2.618 223 I HA 0.002 4.212 4.170 0.068 0.000 0.284 223 I C 1.509 177.672 176.117 0.078 0.000 1.146 223 I CA 0.561 61.906 61.300 0.076 0.000 1.425 223 I CB 0.563 38.566 38.000 0.005 0.000 1.383 223 I HN 0.281 nan 8.210 nan 0.000 0.562 224 T N -0.156 114.474 114.554 0.128 0.000 2.773 224 T HA 0.254 4.645 4.350 0.068 0.000 0.278 224 T C 1.043 175.901 174.700 0.263 0.000 1.011 224 T CA -0.053 62.126 62.100 0.132 0.000 1.014 224 T CB 1.400 70.319 68.868 0.086 0.000 1.293 224 T HN 0.635 nan 8.240 nan 0.000 0.554 225 T N -1.443 113.255 114.554 0.239 0.000 3.007 225 T HA 0.031 4.421 4.350 0.068 0.000 0.270 225 T C 1.376 176.373 174.700 0.496 0.000 1.107 225 T CA 0.796 63.109 62.100 0.355 0.000 1.118 225 T CB -0.416 68.600 68.868 0.246 0.000 0.889 225 T HN 0.678 nan 8.240 nan 0.000 0.506 226 K N 0.510 121.106 120.400 0.326 0.000 2.334 226 K HA 0.467 4.828 4.320 0.068 0.000 0.195 226 K C 1.156 177.724 176.600 -0.053 0.000 1.045 226 K CA 0.297 56.715 56.287 0.218 0.000 1.004 226 K CB 0.652 33.200 32.500 0.080 0.000 0.837 226 K HN 0.513 nan 8.250 nan 0.000 0.510 227 G N 0.616 109.239 108.800 -0.295 0.000 2.335 227 G HA2 0.361 4.361 3.960 0.068 0.000 0.291 227 G HA3 0.361 4.361 3.960 0.068 0.000 0.291 227 G C -1.868 172.813 174.900 -0.365 0.000 1.261 227 G CA -0.850 43.689 45.100 -0.935 0.000 0.871 227 G HN 0.107 nan 8.290 nan 0.000 0.491 228 F N -1.804 117.823 119.950 -0.538 0.000 2.773 228 F HA 0.728 5.295 4.527 0.068 0.000 0.314 228 F C -1.928 173.721 175.800 -0.251 0.000 1.160 228 F CA -1.425 56.391 58.000 -0.306 0.000 0.920 228 F CB 1.096 39.940 39.000 -0.261 0.000 1.323 228 F HN 0.320 nan 8.300 nan 0.000 0.457 229 D N 1.580 121.954 120.400 -0.043 0.000 2.274 229 D HA 0.207 4.888 4.640 0.068 0.000 0.239 229 D C -0.874 175.436 176.300 0.018 0.000 1.104 229 D CA 0.022 53.955 54.000 -0.112 0.000 0.840 229 D CB 1.569 42.343 40.800 -0.042 0.000 1.100 229 D HN 0.842 nan 8.370 nan 0.000 0.477 230 C N 4.435 123.643 119.300 -0.154 0.000 2.322 230 C HA 0.302 4.803 4.460 0.068 0.000 0.343 230 C C -0.028 174.863 174.990 -0.165 0.000 1.190 230 C CA -0.448 58.515 59.018 -0.092 0.000 1.704 230 C CB -1.246 26.369 27.740 -0.207 0.000 2.293 230 C HN 0.293 nan 8.230 nan 0.000 0.523 231 V N 8.288 128.139 119.914 -0.106 0.000 2.318 231 V HA 0.363 4.524 4.120 0.068 0.000 0.271 231 V C -0.118 176.021 176.094 0.075 0.000 1.030 231 V CA -0.143 62.170 62.300 0.022 0.000 0.844 231 V CB 0.129 31.998 31.823 0.077 0.000 1.015 231 V HN 0.710 nan 8.190 nan 0.000 0.460 232 F N 5.688 125.771 119.950 0.222 0.000 2.394 232 F HA 0.712 5.279 4.527 0.068 0.000 0.340 232 F C 0.111 176.086 175.800 0.292 0.000 1.105 232 F CA -0.409 57.712 58.000 0.203 0.000 1.124 232 F CB 1.053 40.129 39.000 0.126 0.000 1.145 232 F HN 0.603 nan 8.300 nan 0.000 0.505 233 Y N -0.782 119.740 120.300 0.370 0.000 2.638 233 Y HA 0.760 5.351 4.550 0.068 0.000 0.335 233 Y C -0.758 175.363 175.900 0.369 0.000 1.155 233 Y CA -1.163 57.119 58.100 0.303 0.000 1.046 233 Y CB 1.655 40.258 38.460 0.237 0.000 1.303 233 Y HN 0.583 nan 8.280 nan 0.000 0.460 234 T N 0.207 115.062 114.554 0.501 0.000 2.778 234 T HA 0.749 5.139 4.350 0.068 0.000 0.293 234 T C -2.096 172.999 174.700 0.658 0.000 1.144 234 T CA -0.430 61.935 62.100 0.441 0.000 1.010 234 T CB 1.143 70.067 68.868 0.093 0.000 1.325 234 T HN 1.046 nan 8.240 nan 0.000 0.515 235 W N 0.838 122.216 121.300 0.130 0.000 2.874 235 W HA 0.687 5.388 4.660 0.068 0.000 0.403 235 W C -0.146 176.414 176.519 0.067 0.000 1.144 235 W CA -0.419 56.988 57.345 0.104 0.000 1.175 235 W CB -0.087 29.444 29.460 0.118 0.000 1.483 235 W HN 0.924 nan 8.180 nan 0.000 0.591 236 N N -0.337 118.485 118.700 0.203 0.000 1.324 236 N HA -0.276 4.505 4.740 0.068 0.000 0.111 236 N C 0.732 176.245 175.510 0.004 0.000 0.839 236 N CA 1.830 54.914 53.050 0.057 0.000 0.856 236 N CB -0.904 37.549 38.487 -0.056 0.000 0.936 236 N HN 0.799 nan 8.380 nan 0.000 0.657 237 E N 0.950 121.128 120.200 -0.038 0.000 2.476 237 E HA 0.116 4.507 4.350 0.068 0.000 0.191 237 E C -0.282 176.287 176.600 -0.053 0.000 1.064 237 E CA 0.063 56.446 56.400 -0.029 0.000 0.866 237 E CB -0.595 29.091 29.700 -0.024 0.000 0.952 237 E HN 0.322 nan 8.360 nan 0.000 0.492 238 N N 1.967 120.606 118.700 -0.101 0.000 2.492 238 N HA 0.009 4.790 4.740 0.068 0.000 0.260 238 N C -0.155 175.318 175.510 -0.062 0.000 1.215 238 N CA 0.421 53.402 53.050 -0.114 0.000 0.923 238 N CB 0.618 38.978 38.487 -0.211 0.000 1.092 238 N HN -0.223 nan 8.380 nan 0.000 0.448 239 K N 1.392 121.763 120.400 -0.049 0.000 2.274 239 K HA 0.436 4.797 4.320 0.068 0.000 0.262 239 K C -1.174 175.416 176.600 -0.017 0.000 0.961 239 K CA -0.646 55.629 56.287 -0.020 0.000 0.833 239 K CB 1.785 34.282 32.500 -0.004 0.000 1.102 239 K HN 0.183 nan 8.250 nan 0.000 0.436 240 V N 4.387 124.296 119.914 -0.009 0.000 2.378 240 V HA 0.120 4.281 4.120 0.068 0.000 0.288 240 V C 0.828 176.932 176.094 0.016 0.000 1.016 240 V CA -0.713 61.583 62.300 -0.006 0.000 0.840 240 V CB 0.900 32.706 31.823 -0.028 0.000 0.994 240 V HN 0.771 nan 8.190 nan 0.000 0.431 241 Y N 4.519 124.776 120.300 -0.071 0.000 2.163 241 Y HA 0.009 4.600 4.550 0.068 0.000 0.288 241 Y C 1.265 177.103 175.900 -0.104 0.000 1.136 241 Y CA 1.455 59.514 58.100 -0.068 0.000 1.147 241 Y CB 0.549 38.982 38.460 -0.045 0.000 0.987 241 Y HN 0.736 nan 8.280 nan 0.000 0.509 242 S N -1.040 114.685 115.700 0.041 0.000 2.552 242 S HA 0.616 5.127 4.470 0.068 0.000 0.272 242 S C -1.609 172.949 174.600 -0.070 0.000 1.150 242 S CA -1.038 57.088 58.200 -0.124 0.000 0.849 242 S CB 1.570 64.787 63.200 0.028 0.000 1.113 242 S HN 0.116 nan 8.310 nan 0.000 0.458 243 L N 1.007 122.085 121.223 -0.242 0.000 2.409 243 L HA 0.735 5.116 4.340 0.068 0.000 0.262 243 L C -0.351 176.472 176.870 -0.080 0.000 0.992 243 L CA -0.715 54.070 54.840 -0.092 0.000 0.817 243 L CB 2.503 44.564 42.059 0.003 0.000 1.350 243 L HN 0.853 nan 8.230 nan 0.000 0.411 244 R N 1.317 122.007 120.500 0.317 0.000 2.686 244 R HA 0.911 5.292 4.340 0.068 0.000 0.283 244 R C -1.661 174.958 176.300 0.532 0.000 0.978 244 R CA -0.416 55.951 56.100 0.445 0.000 0.897 244 R CB 2.366 32.846 30.300 0.300 0.000 1.192 244 R HN 0.782 nan 8.270 nan 0.000 0.457 245 A N 2.589 125.723 122.820 0.523 0.000 2.539 245 A HA 0.537 4.898 4.320 0.068 0.000 0.296 245 A C -1.713 176.029 177.584 0.264 0.000 1.073 245 A CA -0.861 51.389 52.037 0.355 0.000 0.700 245 A CB 1.765 20.925 19.000 0.267 0.000 1.296 245 A HN 0.680 nan 8.150 nan 0.000 0.405 246 D N 0.321 120.828 120.400 0.178 0.000 2.228 246 D HA 0.580 5.261 4.640 0.068 0.000 0.247 246 D C -0.936 175.466 176.300 0.171 0.000 0.995 246 D CA 0.404 54.479 54.000 0.124 0.000 0.903 246 D CB 1.529 42.359 40.800 0.051 0.000 1.205 246 D HN 0.542 nan 8.370 nan 0.000 0.459 247 Y N -1.196 119.186 120.300 0.135 0.000 2.598 247 Y HA 0.774 5.364 4.550 0.068 0.000 0.340 247 Y C -1.170 174.786 175.900 0.093 0.000 1.038 247 Y CA -1.244 56.925 58.100 0.116 0.000 1.100 247 Y CB 1.069 39.667 38.460 0.231 0.000 1.281 247 Y HN 0.086 nan 8.280 nan 0.000 0.488 248 I N 2.437 123.172 120.570 0.276 0.000 2.500 248 I HA 0.666 4.876 4.170 0.068 0.000 0.286 248 I C -0.839 175.383 176.117 0.175 0.000 1.063 248 I CA -0.826 60.572 61.300 0.163 0.000 1.062 248 I CB 1.894 39.926 38.000 0.054 0.000 1.223 248 I HN 0.872 nan 8.210 nan 0.000 0.435 249 A N 3.934 126.878 122.820 0.208 0.000 2.318 249 A HA 0.934 5.295 4.320 0.068 0.000 0.317 249 A C -0.441 177.059 177.584 -0.140 0.000 1.159 249 A CA -0.455 51.574 52.037 -0.013 0.000 0.799 249 A CB 1.022 19.999 19.000 -0.038 0.000 1.194 249 A HN 0.560 nan 8.150 nan 0.000 0.479 250 T N 1.558 115.922 114.554 -0.317 0.000 2.881 250 T HA 0.680 5.071 4.350 0.068 0.000 0.290 250 T C -0.276 174.139 174.700 -0.476 0.000 1.000 250 T CA -0.030 61.894 62.100 -0.293 0.000 0.978 250 T CB 1.613 70.407 68.868 -0.124 0.000 0.997 250 T HN 1.204 nan 8.240 nan 0.000 0.443 251 A N 3.465 126.002 122.820 -0.471 0.000 2.337 251 A HA 0.883 5.244 4.320 0.068 0.000 0.329 251 A C -0.754 176.762 177.584 -0.113 0.000 1.146 251 A CA -0.698 51.130 52.037 -0.349 0.000 0.800 251 A CB 0.705 19.478 19.000 -0.379 0.000 1.220 251 A HN 0.815 nan 8.150 nan 0.000 0.472 252 L N 2.084 123.254 121.223 -0.088 0.000 2.325 252 L HA 0.509 4.890 4.340 0.068 0.000 0.278 252 L C 0.034 176.895 176.870 -0.014 0.000 1.023 252 L CA -0.616 54.200 54.840 -0.040 0.000 0.811 252 L CB 1.121 43.153 42.059 -0.046 0.000 1.249 252 L HN 0.872 nan 8.230 nan 0.000 0.431 253 E N 0.000 120.201 120.200 0.001 0.000 2.725 253 E HA 0.000 4.391 4.350 0.068 0.000 0.291 253 E CA 0.000 56.404 56.400 0.007 0.000 0.976 253 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440