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 2zfk_1_A DATA FIRST_RESID 6 DATA SEQUENCE VKVAVRVRPF NSREMSRDSK CIIQXXGSTT TIVNPKQPKE TPKSFSFDYS DATA SEQUENCE YWSHTSPEDI NYASQKQVYR DIGEEMLQHA FEGYNVCIFA YGQTGAGKSY DATA SEQUENCE TMMGKQEKDQ QGIIPQLCED LFSRINDTTN DNMSYSVEVS YMEIYCERVR DATA SEQUENCE DLLNPKNKGN LRVREHPLLG PYVEDLSKLA VTSYNDIQDL MDSGNKPRTV DATA SEQUENCE XXXXXNETSS RSHAVFNIIF TQKRHDAETN ITTEKVSKIS LVDLAGSEXX DATA SEQUENCE XXXXXXXXXX XEGANINKSL TTLGKVISAL AEMDSGPXXX XXXXXXDFIP DATA SEQUENCE YRDSVLTWLL RENLGGNSRT AMVAALSPAD INYDETLSTL RYADRAKQIR 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.078 176.094 -0.027 0.000 1.182 6 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 6 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 7 K N -1.434 118.923 120.400 -0.072 0.000 1.058 7 K HA 0.123 4.444 4.320 0.002 0.000 0.068 7 K C -1.331 175.206 176.600 -0.105 0.000 2.366 7 K CA 0.715 56.953 56.287 -0.082 0.000 0.947 7 K CB -0.010 32.455 32.500 -0.060 0.000 2.645 7 K HN 0.471 nan 8.250 nan 0.000 0.327 8 V N 0.752 120.605 119.914 -0.102 0.000 3.012 8 V HA 0.898 5.019 4.120 0.002 0.000 0.307 8 V C -1.371 174.671 176.094 -0.088 0.000 1.166 8 V CA -0.177 62.053 62.300 -0.117 0.000 0.974 8 V CB 1.851 33.591 31.823 -0.138 0.000 1.040 8 V HN 0.272 nan 8.190 nan 0.000 0.428 9 A N 2.336 125.100 122.820 -0.094 0.000 2.608 9 A HA 0.937 5.259 4.320 0.002 0.000 0.292 9 A C -1.357 176.212 177.584 -0.025 0.000 1.066 9 A CA -0.134 51.915 52.037 0.019 0.000 0.676 9 A CB 2.041 21.153 19.000 0.186 0.000 1.277 9 A HN 1.958 nan 8.150 nan 0.000 0.413 10 V N -1.167 118.774 119.914 0.045 0.000 2.789 10 V HA 0.957 5.078 4.120 0.002 0.000 0.311 10 V C -0.644 175.543 176.094 0.155 0.000 1.073 10 V CA -0.788 61.530 62.300 0.030 0.000 0.921 10 V CB 1.816 33.620 31.823 -0.031 0.000 1.009 10 V HN 1.141 nan 8.190 nan 0.000 0.426 11 R N 2.566 123.125 120.500 0.098 0.000 2.575 11 R HA 0.822 5.164 4.340 0.002 0.000 0.293 11 R C -1.718 174.540 176.300 -0.070 0.000 0.983 11 R CA -0.505 55.641 56.100 0.076 0.000 0.887 11 R CB 2.427 32.774 30.300 0.077 0.000 1.184 11 R HN 0.810 nan 8.270 nan 0.000 0.445 12 V N 3.935 123.743 119.914 -0.177 0.000 2.630 12 V HA 0.490 4.611 4.120 0.002 0.000 0.305 12 V C -0.054 175.780 176.094 -0.433 0.000 1.046 12 V CA -0.832 61.270 62.300 -0.329 0.000 0.934 12 V CB 1.631 33.175 31.823 -0.465 0.000 1.003 12 V HN 0.702 nan 8.190 nan 0.000 0.451 13 R N 4.799 125.033 120.500 -0.444 0.000 2.294 13 R HA 0.366 4.708 4.340 0.002 0.000 0.319 13 R C -2.137 173.838 176.300 -0.541 0.000 0.984 13 R CA -1.335 54.505 56.100 -0.432 0.000 0.861 13 R CB 1.588 31.704 30.300 -0.306 0.000 1.104 13 R HN 0.389 nan 8.270 nan 0.000 0.451 14 P HA -0.213 nan 4.420 nan 0.000 0.211 14 P C -0.675 176.342 177.300 -0.471 0.000 1.038 14 P CA 1.709 64.646 63.100 -0.271 0.000 0.988 14 P CB 0.056 31.724 31.700 -0.054 0.000 0.758 15 F N -3.583 116.349 119.950 -0.030 0.000 2.704 15 F HA 0.250 4.777 4.527 0.000 0.000 0.312 15 F C -0.534 175.255 175.800 -0.018 0.000 1.108 15 F CA -1.027 56.964 58.000 -0.015 0.000 1.005 15 F CB 0.572 39.587 39.000 0.023 0.000 1.277 15 F HN -0.105 nan 8.300 nan 0.000 0.445 16 N N -0.157 118.687 118.700 0.240 0.000 2.432 16 N HA 0.461 5.203 4.740 0.002 0.000 0.292 16 N C 0.590 176.167 175.510 0.111 0.000 1.193 16 N CA -0.033 53.092 53.050 0.124 0.000 0.878 16 N CB 1.401 39.931 38.487 0.071 0.000 1.252 16 N HN 0.520 nan 8.380 nan 0.000 0.520 17 S N 1.144 116.884 115.700 0.067 0.000 2.452 17 S HA -0.397 4.074 4.470 0.002 0.000 0.253 17 S C 1.725 176.346 174.600 0.034 0.000 1.061 17 S CA 2.085 60.310 58.200 0.042 0.000 1.273 17 S CB -0.679 62.539 63.200 0.031 0.000 1.191 17 S HN 0.690 nan 8.310 nan 0.000 0.430 18 R N 0.821 121.342 120.500 0.036 0.000 2.208 18 R HA -0.235 4.106 4.340 0.002 0.000 0.262 18 R C 2.396 178.713 176.300 0.029 0.000 1.166 18 R CA 2.440 58.558 56.100 0.030 0.000 0.987 18 R CB -0.403 29.919 30.300 0.035 0.000 0.887 18 R HN 0.731 nan 8.270 nan 0.000 0.459 19 E N -0.607 119.629 120.200 0.061 0.000 2.033 19 E HA -0.135 4.216 4.350 0.002 0.000 0.189 19 E C 2.097 178.635 176.600 -0.104 0.000 0.979 19 E CA 1.473 57.903 56.400 0.050 0.000 0.802 19 E CB -0.084 29.796 29.700 0.301 0.000 0.763 19 E HN 0.331 nan 8.360 nan 0.000 0.449 20 M N 0.922 120.477 119.600 -0.075 0.000 2.143 20 M HA -0.202 4.279 4.480 0.002 0.000 0.258 20 M C 2.444 178.678 176.300 -0.109 0.000 1.071 20 M CA 1.838 57.062 55.300 -0.127 0.000 1.088 20 M CB -0.591 31.992 32.600 -0.030 0.000 1.360 20 M HN 0.106 nan 8.290 nan 0.000 0.404 21 S N -0.546 115.117 115.700 -0.062 0.000 2.503 21 S HA 0.036 4.507 4.470 0.002 0.000 0.217 21 S C 1.649 176.218 174.600 -0.052 0.000 0.999 21 S CA 0.046 58.218 58.200 -0.048 0.000 0.914 21 S CB -0.153 63.033 63.200 -0.023 0.000 0.782 21 S HN 0.293 nan 8.310 nan 0.000 0.520 22 R N 2.175 122.639 120.500 -0.060 0.000 2.391 22 R HA 0.155 4.496 4.340 0.002 0.000 0.225 22 R C -0.214 176.042 176.300 -0.073 0.000 1.079 22 R CA -0.023 56.048 56.100 -0.049 0.000 1.147 22 R CB -1.922 28.362 30.300 -0.027 0.000 1.103 22 R HN 0.199 nan 8.270 nan 0.000 0.499 23 D N -0.571 119.771 120.400 -0.097 0.000 2.793 23 D HA -0.229 4.412 4.640 0.002 0.000 0.228 23 D C -0.934 175.294 176.300 -0.119 0.000 1.168 23 D CA 1.243 55.180 54.000 -0.106 0.000 0.650 23 D CB -0.787 39.976 40.800 -0.062 0.000 1.052 23 D HN 0.270 nan 8.370 nan 0.000 0.420 24 S N -0.709 114.891 115.700 -0.167 0.000 2.457 24 S HA 0.409 4.880 4.470 0.002 0.000 0.289 24 S C 0.476 174.918 174.600 -0.263 0.000 1.163 24 S CA -0.567 57.557 58.200 -0.126 0.000 1.078 24 S CB 1.669 64.844 63.200 -0.043 0.000 0.987 24 S HN 0.027 nan 8.310 nan 0.000 0.482 25 K N 1.995 122.348 120.400 -0.079 0.000 2.617 25 K HA 0.575 4.896 4.320 0.002 0.000 0.298 25 K C -0.250 176.593 176.600 0.405 0.000 0.984 25 K CA -0.536 55.760 56.287 0.016 0.000 1.299 25 K CB 0.256 32.776 32.500 0.032 0.000 1.608 25 K HN 0.694 nan 8.250 nan 0.000 0.730 26 C N 1.063 120.596 119.300 0.389 0.000 2.529 26 C HA 0.561 5.022 4.460 0.002 0.000 0.329 26 C C 1.112 176.228 174.990 0.211 0.000 1.194 26 C CA -0.821 58.432 59.018 0.392 0.000 1.779 26 C CB -0.339 27.755 27.740 0.590 0.000 2.322 26 C HN 0.630 nan 8.230 nan 0.000 0.500 27 I N 2.122 122.784 120.570 0.154 0.000 3.883 27 I HA 0.305 4.477 4.170 0.002 0.000 0.305 27 I C 0.319 176.488 176.117 0.087 0.000 1.247 27 I CA 0.573 61.934 61.300 0.101 0.000 1.350 27 I CB -1.260 36.786 38.000 0.076 0.000 1.194 27 I HN 0.448 nan 8.210 nan 0.000 0.441 28 I N 3.150 123.759 120.570 0.066 0.000 2.329 28 I HA 0.482 4.653 4.170 0.002 0.000 0.295 28 I C 0.855 177.029 176.117 0.096 0.000 1.109 28 I CA -0.183 61.140 61.300 0.039 0.000 1.297 28 I CB -0.741 37.225 38.000 -0.056 0.000 1.433 28 I HN 0.309 nan 8.210 nan 0.000 0.509 33 S N -1.309 114.363 115.700 -0.045 0.000 2.540 33 S HA 0.367 4.838 4.470 0.002 0.000 0.222 33 S C 0.854 175.433 174.600 -0.036 0.000 1.008 33 S CA 1.200 59.359 58.200 -0.068 0.000 0.939 33 S CB 0.361 63.509 63.200 -0.085 0.000 0.865 33 S HN 1.145 nan 8.310 nan 0.000 0.499 34 T N 1.897 116.438 114.554 -0.022 0.000 2.942 34 T HA 0.552 4.903 4.350 0.002 0.000 0.289 34 T C -0.338 174.364 174.700 0.003 0.000 1.044 34 T CA -0.041 62.046 62.100 -0.022 0.000 1.023 34 T CB 1.559 70.380 68.868 -0.078 0.000 1.123 34 T HN 0.370 nan 8.240 nan 0.000 0.512 35 T N 1.406 115.957 114.554 -0.005 0.000 2.737 35 T HA 0.449 4.800 4.350 0.002 0.000 0.296 35 T C 0.437 175.163 174.700 0.043 0.000 0.922 35 T CA -0.647 61.483 62.100 0.049 0.000 1.079 35 T CB -0.242 68.694 68.868 0.113 0.000 0.892 35 T HN 0.770 nan 8.240 nan 0.000 0.514 36 T N 2.017 116.602 114.554 0.052 0.000 2.817 36 T HA 0.545 4.896 4.350 0.002 0.000 0.293 36 T C -0.061 174.676 174.700 0.063 0.000 0.964 36 T CA -1.021 61.107 62.100 0.047 0.000 1.085 36 T CB 0.235 69.131 68.868 0.048 0.000 0.921 36 T HN 0.757 nan 8.240 nan 0.000 0.502 37 I N 1.229 121.840 120.570 0.067 0.000 2.542 37 I HA 0.617 4.789 4.170 0.002 0.000 0.278 37 I C -0.601 175.553 176.117 0.062 0.000 1.069 37 I CA -2.023 59.322 61.300 0.075 0.000 1.100 37 I CB 0.152 38.220 38.000 0.114 0.000 1.204 37 I HN 0.473 nan 8.210 nan 0.000 0.470 38 V N 4.202 124.148 119.914 0.053 0.000 3.267 38 V HA 0.834 4.955 4.120 0.002 0.000 0.317 38 V C 0.927 177.049 176.094 0.047 0.000 1.131 38 V CA 0.532 62.859 62.300 0.045 0.000 1.031 38 V CB 1.844 33.692 31.823 0.042 0.000 1.159 38 V HN 0.912 nan 8.190 nan 0.000 0.454 39 N N -0.749 117.975 118.700 0.041 0.000 1.963 39 N HA 0.217 4.958 4.740 0.002 0.000 0.244 39 N C -2.038 173.492 175.510 0.034 0.000 1.288 39 N CA 0.284 53.358 53.050 0.040 0.000 0.800 39 N CB -0.487 38.023 38.487 0.039 0.000 1.293 39 N HN 0.680 nan 8.380 nan 0.000 0.483 40 P HA -0.106 nan 4.420 nan 0.000 0.054 40 P C -0.710 176.604 177.300 0.024 0.000 0.727 40 P CA 1.401 64.515 63.100 0.024 0.000 1.037 40 P CB -0.252 31.462 31.700 0.024 0.000 1.829 41 K N 0.961 121.374 120.400 0.022 0.000 3.341 41 K HA 0.351 4.673 4.320 0.002 0.000 0.149 41 K C 0.583 177.195 176.600 0.020 0.000 1.326 41 K CA 0.859 57.158 56.287 0.020 0.000 0.719 41 K CB -0.393 32.121 32.500 0.023 0.000 1.017 41 K HN 0.324 nan 8.250 nan 0.000 0.405 42 Q N -2.219 117.592 119.800 0.018 0.000 1.275 42 Q HA 0.361 4.702 4.340 0.002 0.000 0.133 42 Q C -0.680 175.328 176.000 0.014 0.000 0.604 42 Q CA 1.252 57.065 55.803 0.017 0.000 0.612 42 Q CB -0.420 28.330 28.738 0.020 0.000 1.072 42 Q HN 0.591 nan 8.270 nan 0.000 0.327 43 P HA 0.265 nan 4.420 nan 0.000 0.535 43 P C 0.933 178.239 177.300 0.010 0.000 0.602 43 P CA 2.621 65.727 63.100 0.011 0.000 2.509 43 P CB -2.003 29.702 31.700 0.008 0.000 1.141 44 K N -0.893 119.512 120.400 0.009 0.000 2.604 44 K HA 0.368 4.689 4.320 0.002 0.000 0.277 44 K C 1.341 177.945 176.600 0.006 0.000 0.966 44 K CA 2.567 58.858 56.287 0.006 0.000 0.991 44 K CB -1.135 31.369 32.500 0.007 0.000 0.865 44 K HN 1.651 nan 8.250 nan 0.000 0.511 45 E N 0.582 120.782 120.200 -0.000 0.000 2.162 45 E HA 0.063 4.414 4.350 0.002 0.000 0.193 45 E C 1.639 178.237 176.600 -0.003 0.000 0.953 45 E CA 0.947 57.346 56.400 -0.002 0.000 0.849 45 E CB -0.561 29.133 29.700 -0.010 0.000 0.810 45 E HN 0.885 nan 8.360 nan 0.000 0.470 46 T N 1.337 115.884 114.554 -0.012 0.000 2.595 46 T HA 0.141 4.493 4.350 0.002 0.000 0.339 46 T C -1.690 173.020 174.700 0.016 0.000 1.059 46 T CA -0.413 61.676 62.100 -0.017 0.000 1.035 46 T CB 0.636 69.488 68.868 -0.028 0.000 1.003 46 T HN 0.291 nan 8.240 nan 0.000 0.540 47 P HA 0.168 nan 4.420 nan 0.000 0.339 47 P C -0.103 177.136 177.300 -0.102 0.000 1.413 47 P CA 0.182 63.287 63.100 0.009 0.000 0.833 47 P CB 0.546 32.347 31.700 0.168 0.000 2.004 48 K N -1.123 119.081 120.400 -0.326 0.000 2.651 48 K HA 0.377 4.699 4.320 0.002 0.000 0.283 48 K C 1.718 178.084 176.600 -0.389 0.000 1.018 48 K CA -0.517 55.467 56.287 -0.505 0.000 1.127 48 K CB -0.156 31.839 32.500 -0.842 0.000 1.501 48 K HN 0.150 nan 8.250 nan 0.000 0.608 49 S N -0.658 114.779 115.700 -0.438 0.000 2.527 49 S HA 0.256 4.727 4.470 0.002 0.000 0.227 49 S C -0.604 173.896 174.600 -0.167 0.000 1.059 49 S CA -0.279 57.815 58.200 -0.176 0.000 0.919 49 S CB -0.225 62.881 63.200 -0.157 0.000 0.805 49 S HN 0.463 nan 8.310 nan 0.000 0.500 50 F N 1.264 120.957 119.950 -0.428 0.000 2.182 50 F HA -0.286 4.242 4.527 0.002 0.000 0.320 50 F C 1.517 176.998 175.800 -0.531 0.000 1.254 50 F CA -0.061 57.594 58.000 -0.575 0.000 0.920 50 F CB -1.504 36.846 39.000 -1.082 0.000 4.124 50 F HN 0.181 nan 8.300 nan 0.000 0.152 51 S N 0.313 115.976 115.700 -0.062 0.000 2.404 51 S HA -0.000 4.471 4.470 0.002 0.000 0.216 51 S C 0.264 174.987 174.600 0.204 0.000 1.039 51 S CA 1.065 59.303 58.200 0.063 0.000 1.062 51 S CB -0.331 62.953 63.200 0.141 0.000 1.046 51 S HN 1.056 nan 8.310 nan 0.000 0.415 52 F N 2.775 122.765 119.950 0.068 0.000 2.267 52 F HA -0.121 4.406 4.527 0.001 0.000 0.352 52 F C 0.503 176.347 175.800 0.074 0.000 1.111 52 F CA -0.128 57.903 58.000 0.052 0.000 1.207 52 F CB -2.696 36.325 39.000 0.035 0.000 1.743 52 F HN 0.244 nan 8.300 nan 0.000 0.776 53 D N 0.372 120.943 120.400 0.285 0.000 2.248 53 D HA -0.229 4.412 4.640 0.002 0.000 0.189 53 D C 0.404 176.994 176.300 0.483 0.000 1.011 53 D CA 2.442 56.659 54.000 0.362 0.000 0.868 53 D CB -0.150 40.855 40.800 0.341 0.000 0.931 53 D HN 0.442 nan 8.370 nan 0.000 0.449 54 Y N -0.809 119.452 120.300 -0.066 0.000 2.338 54 Y HA 0.467 5.018 4.550 0.002 0.000 0.333 54 Y C -0.295 175.460 175.900 -0.240 0.000 0.968 54 Y CA -1.606 56.331 58.100 -0.271 0.000 1.123 54 Y CB 2.004 40.196 38.460 -0.446 0.000 1.165 54 Y HN -0.300 nan 8.280 nan 0.000 0.452 55 S N 3.557 119.168 115.700 -0.149 0.000 2.497 55 S HA 0.221 4.692 4.470 0.002 0.000 0.193 55 S C -0.802 173.766 174.600 -0.053 0.000 1.360 55 S CA -0.621 57.576 58.200 -0.005 0.000 1.204 55 S CB -0.903 62.337 63.200 0.067 0.000 1.171 55 S HN 0.404 nan 8.310 nan 0.000 0.502 56 Y N 1.558 121.940 120.300 0.136 0.000 2.865 56 Y HA -0.083 4.468 4.550 0.001 0.000 0.338 56 Y C 0.247 176.201 175.900 0.090 0.000 1.269 56 Y CA -0.174 57.995 58.100 0.114 0.000 1.585 56 Y CB 0.052 38.562 38.460 0.084 0.000 1.224 56 Y HN 0.655 nan 8.280 nan 0.000 0.554 57 W N 5.325 126.677 121.300 0.086 0.000 2.291 57 W HA 0.539 5.199 4.660 -0.001 0.000 0.312 57 W C -0.735 175.708 176.519 -0.127 0.000 1.061 57 W CA -0.661 56.676 57.345 -0.012 0.000 1.296 57 W CB 0.797 30.257 29.460 -0.000 0.000 1.223 57 W HN 0.466 nan 8.180 nan 0.000 0.421 58 S N 4.222 119.586 115.700 -0.559 0.000 2.488 58 S HA 0.098 4.569 4.470 0.002 0.000 0.151 58 S C -0.442 173.570 174.600 -0.981 0.000 1.401 58 S CA -0.589 57.133 58.200 -0.797 0.000 1.221 58 S CB 0.267 63.127 63.200 -0.567 0.000 1.407 58 S HN 0.743 nan 8.310 nan 0.000 0.406 59 H N 2.140 120.187 119.070 -1.705 0.000 2.695 59 H HA 0.339 4.896 4.556 0.002 0.000 0.267 59 H C 1.115 176.117 175.328 -0.543 0.000 0.973 59 H CA 1.259 56.641 56.048 -1.111 0.000 1.223 59 H CB 0.490 29.498 29.762 -1.256 0.000 1.442 59 H HN 0.579 nan 8.280 nan 0.000 0.478 60 T N -0.714 113.707 114.554 -0.223 0.000 4.776 60 T HA 0.231 4.583 4.350 0.002 0.000 0.241 60 T C -0.044 174.872 174.700 0.360 0.000 0.809 60 T CA -0.064 62.209 62.100 0.289 0.000 1.951 60 T CB 0.019 69.307 68.868 0.700 0.000 1.929 60 T HN 0.043 nan 8.240 nan 0.000 0.316 61 S N 1.081 117.069 115.700 0.480 0.000 2.571 61 S HA 0.404 4.876 4.470 0.002 0.000 0.284 61 S C -2.429 172.220 174.600 0.081 0.000 1.128 61 S CA -1.067 57.313 58.200 0.300 0.000 0.970 61 S CB 1.772 65.066 63.200 0.157 0.000 1.039 61 S HN 0.194 nan 8.310 nan 0.000 0.485 62 P HA -0.075 nan 4.420 nan 0.000 0.245 62 P C 0.150 177.221 177.300 -0.382 0.000 1.203 62 P CA 1.054 63.551 63.100 -1.005 0.000 0.754 62 P CB 0.154 31.481 31.700 -0.622 0.000 0.896 63 E N -1.658 118.455 120.200 -0.146 0.000 2.413 63 E HA 0.025 4.376 4.350 0.002 0.000 0.203 63 E C 0.322 176.931 176.600 0.015 0.000 0.957 63 E CA 0.080 56.453 56.400 -0.045 0.000 0.950 63 E CB -0.468 29.230 29.700 -0.004 0.000 0.957 63 E HN 0.178 nan 8.360 nan 0.000 0.497 64 D N 0.538 120.994 120.400 0.093 0.000 2.389 64 D HA 0.006 4.647 4.640 0.002 0.000 0.263 64 D C 1.079 177.444 176.300 0.108 0.000 1.255 64 D CA 0.157 54.246 54.000 0.149 0.000 0.914 64 D CB 0.359 41.353 40.800 0.324 0.000 1.116 64 D HN -0.016 nan 8.370 nan 0.000 0.502 65 I N 2.956 123.551 120.570 0.041 0.000 2.145 65 I HA -0.287 3.884 4.170 0.002 0.000 0.244 65 I C 1.394 177.519 176.117 0.014 0.000 1.075 65 I CA 0.953 62.266 61.300 0.021 0.000 1.332 65 I CB -0.310 37.686 38.000 -0.006 0.000 1.033 65 I HN 0.551 nan 8.210 nan 0.000 0.410 66 N N 0.417 119.074 118.700 -0.072 0.000 2.739 66 N HA 0.015 4.756 4.740 0.002 0.000 0.266 66 N C -1.297 174.044 175.510 -0.282 0.000 1.168 66 N CA 0.022 52.925 53.050 -0.246 0.000 1.055 66 N CB 0.137 38.362 38.487 -0.436 0.000 1.393 66 N HN 0.134 nan 8.380 nan 0.000 0.514 67 Y N 1.322 121.575 120.300 -0.078 0.000 2.441 67 Y HA 0.392 4.950 4.550 0.012 0.000 0.334 67 Y C -1.114 174.947 175.900 0.268 0.000 1.061 67 Y CA -1.090 57.164 58.100 0.257 0.000 1.032 67 Y CB 1.291 39.926 38.460 0.292 0.000 1.266 67 Y HN 0.305 nan 8.280 nan 0.000 0.441 68 A N 4.791 127.775 122.820 0.274 0.000 2.666 68 A HA 0.424 4.745 4.320 0.002 0.000 0.301 68 A C 0.267 178.080 177.584 0.382 0.000 1.470 68 A CA 0.275 52.484 52.037 0.287 0.000 1.159 68 A CB -1.257 17.906 19.000 0.272 0.000 1.116 68 A HN 0.847 nan 8.150 nan 0.000 0.548 69 S N 2.100 118.099 115.700 0.498 0.000 2.573 69 S HA 0.111 4.583 4.470 0.002 0.000 0.277 69 S C 1.147 175.910 174.600 0.271 0.000 1.346 69 S CA 0.284 58.743 58.200 0.432 0.000 1.034 69 S CB 0.583 63.929 63.200 0.244 0.000 0.879 69 S HN 0.825 nan 8.310 nan 0.000 0.528 70 Q N 2.456 122.409 119.800 0.255 0.000 1.975 70 Q HA -0.222 4.119 4.340 0.002 0.000 0.205 70 Q C 2.015 178.083 176.000 0.113 0.000 0.990 70 Q CA 1.706 57.610 55.803 0.168 0.000 0.845 70 Q CB -0.575 28.243 28.738 0.132 0.000 0.913 70 Q HN 0.825 nan 8.270 nan 0.000 0.420 71 K N 0.521 120.983 120.400 0.103 0.000 2.189 71 K HA -0.354 3.968 4.320 0.002 0.000 0.207 71 K C 2.304 179.001 176.600 0.162 0.000 1.046 71 K CA 1.941 58.294 56.287 0.111 0.000 0.928 71 K CB -0.103 32.448 32.500 0.084 0.000 0.720 71 K HN 0.512 nan 8.250 nan 0.000 0.458 72 Q N 0.192 120.078 119.800 0.143 0.000 1.948 72 Q HA -0.178 4.163 4.340 0.002 0.000 0.205 72 Q C 1.963 178.032 176.000 0.114 0.000 0.992 72 Q CA 2.135 58.028 55.803 0.151 0.000 0.849 72 Q CB -0.379 28.469 28.738 0.182 0.000 0.918 72 Q HN 0.213 nan 8.270 nan 0.000 0.421 73 V N 0.438 120.323 119.914 -0.049 0.000 2.363 73 V HA -0.303 3.818 4.120 0.002 0.000 0.254 73 V C 2.044 178.129 176.094 -0.016 0.000 1.074 73 V CA 2.386 64.543 62.300 -0.238 0.000 1.069 73 V CB -0.667 30.875 31.823 -0.468 0.000 0.659 73 V HN 0.609 nan 8.190 nan 0.000 0.455 74 Y N 1.594 121.867 120.300 -0.045 0.000 2.092 74 Y HA -0.193 4.358 4.550 0.001 0.000 0.282 74 Y C 2.584 178.485 175.900 0.002 0.000 1.126 74 Y CA 2.968 61.051 58.100 -0.029 0.000 1.111 74 Y CB -0.899 37.541 38.460 -0.033 0.000 0.987 74 Y HN 0.165 nan 8.280 nan 0.000 0.489 75 R N 0.661 121.153 120.500 -0.013 0.000 2.332 75 R HA -0.156 4.185 4.340 0.002 0.000 0.239 75 R C 1.345 177.593 176.300 -0.088 0.000 1.160 75 R CA 2.145 58.194 56.100 -0.086 0.000 1.020 75 R CB -1.658 28.704 30.300 0.103 0.000 0.859 75 R HN 0.691 nan 8.270 nan 0.000 0.478 76 D N -1.351 119.034 120.400 -0.025 0.000 2.652 76 D HA 0.146 4.787 4.640 0.002 0.000 0.261 76 D C 1.482 177.734 176.300 -0.080 0.000 1.024 76 D CA 0.773 54.830 54.000 0.095 0.000 0.958 76 D CB 0.165 41.220 40.800 0.425 0.000 1.113 76 D HN 0.316 nan 8.370 nan 0.000 0.471 77 I N 0.602 121.086 120.570 -0.144 0.000 2.594 77 I HA 0.159 4.331 4.170 0.002 0.000 0.237 77 I C 2.475 178.427 176.117 -0.275 0.000 1.071 77 I CA 1.032 62.200 61.300 -0.219 0.000 1.427 77 I CB -1.164 36.744 38.000 -0.153 0.000 1.218 77 I HN 0.049 nan 8.210 nan 0.000 0.444 78 G N 0.242 108.850 108.800 -0.321 0.000 2.514 78 G HA2 -0.328 3.633 3.960 0.002 0.000 0.217 78 G HA3 -0.328 3.633 3.960 0.002 0.000 0.217 78 G C 1.531 176.059 174.900 -0.620 0.000 1.198 78 G CA 1.201 46.056 45.100 -0.408 0.000 0.780 78 G HN 0.468 nan 8.290 nan 0.000 0.565 79 E N 0.539 120.068 120.200 -1.118 0.000 2.063 79 E HA -0.301 4.050 4.350 0.002 0.000 0.221 79 E C 2.352 178.754 176.600 -0.330 0.000 1.052 79 E CA 2.030 58.017 56.400 -0.688 0.000 0.891 79 E CB -0.332 29.078 29.700 -0.483 0.000 0.792 79 E HN 0.533 nan 8.360 nan 0.000 0.482 80 E N -0.259 119.781 120.200 -0.267 0.000 2.114 80 E HA -0.247 4.104 4.350 0.002 0.000 0.199 80 E C 1.947 178.303 176.600 -0.406 0.000 1.008 80 E CA 1.983 58.272 56.400 -0.186 0.000 0.810 80 E CB -0.216 29.422 29.700 -0.102 0.000 0.739 80 E HN 0.251 nan 8.360 nan 0.000 0.456 81 M N -0.041 119.296 119.600 -0.438 0.000 2.279 81 M HA -0.056 4.426 4.480 0.002 0.000 0.264 81 M C 1.784 177.926 176.300 -0.264 0.000 1.062 81 M CA 0.922 55.930 55.300 -0.488 0.000 1.099 81 M CB -0.051 32.384 32.600 -0.274 0.000 1.394 81 M HN 0.178 nan 8.290 nan 0.000 0.426 82 L N -0.656 120.477 121.223 -0.150 0.000 2.131 82 L HA -0.080 4.262 4.340 0.002 0.000 0.206 82 L C 2.201 179.141 176.870 0.117 0.000 1.087 82 L CA 1.657 56.501 54.840 0.006 0.000 0.767 82 L CB -0.939 41.153 42.059 0.055 0.000 0.917 82 L HN 0.334 nan 8.230 nan 0.000 0.441 83 Q N -0.422 119.401 119.800 0.038 0.000 2.014 83 Q HA -0.271 4.070 4.340 0.002 0.000 0.207 83 Q C 2.144 178.336 176.000 0.320 0.000 0.993 83 Q CA 2.523 58.399 55.803 0.122 0.000 0.850 83 Q CB -0.444 28.360 28.738 0.110 0.000 0.916 83 Q HN 0.717 nan 8.270 nan 0.000 0.417 84 H N -0.890 118.253 119.070 0.122 0.000 2.357 84 H HA -0.217 4.340 4.556 0.002 0.000 0.296 84 H C 1.863 177.323 175.328 0.220 0.000 1.108 84 H CA 0.515 56.664 56.048 0.169 0.000 1.273 84 H CB -0.139 29.699 29.762 0.127 0.000 1.367 84 H HN 0.464 nan 8.280 nan 0.000 0.498 85 A N 1.433 124.438 122.820 0.308 0.000 1.873 85 A HA -0.208 4.113 4.320 0.002 0.000 0.218 85 A C 2.076 179.801 177.584 0.234 0.000 1.193 85 A CA 1.664 53.825 52.037 0.206 0.000 0.629 85 A CB -1.019 18.024 19.000 0.071 0.000 0.826 85 A HN 0.259 nan 8.150 nan 0.000 0.447 86 F N 0.326 120.344 119.950 0.112 0.000 2.091 86 F HA -0.168 4.360 4.527 0.003 0.000 0.299 86 F C 1.764 177.660 175.800 0.160 0.000 1.103 86 F CA 1.943 60.057 58.000 0.190 0.000 1.228 86 F CB -0.470 38.618 39.000 0.146 0.000 0.984 86 F HN 0.194 nan 8.300 nan 0.000 0.477 87 E N 0.362 120.767 120.200 0.341 0.000 2.322 87 E HA 0.272 4.623 4.350 0.002 0.000 0.195 87 E C 1.201 177.851 176.600 0.084 0.000 1.198 87 E CA 0.561 57.096 56.400 0.224 0.000 1.132 87 E CB -0.761 29.096 29.700 0.262 0.000 1.213 87 E HN 0.410 nan 8.360 nan 0.000 0.450 88 G N 0.620 109.441 108.800 0.035 0.000 2.523 88 G HA2 -0.368 3.593 3.960 0.002 0.000 0.271 88 G HA3 -0.368 3.593 3.960 0.002 0.000 0.271 88 G C -0.539 174.340 174.900 -0.036 0.000 1.146 88 G CA -0.345 44.673 45.100 -0.136 0.000 0.961 88 G HN 0.313 nan 8.290 nan 0.000 0.549 89 Y N 1.680 122.024 120.300 0.074 0.000 2.561 89 Y HA -0.214 4.337 4.550 0.002 0.000 0.088 89 Y C 1.502 177.458 175.900 0.093 0.000 1.732 89 Y CA 0.869 59.014 58.100 0.075 0.000 1.375 89 Y CB -1.069 37.434 38.460 0.072 0.000 2.019 89 Y HN 0.749 nan 8.280 nan 0.000 0.264 90 N N 1.708 120.524 118.700 0.194 0.000 2.354 90 N HA 0.607 5.349 4.740 0.002 0.000 0.246 90 N C -0.509 175.091 175.510 0.150 0.000 1.285 90 N CA -0.361 52.772 53.050 0.138 0.000 0.925 90 N CB 1.269 39.815 38.487 0.097 0.000 1.174 90 N HN 0.360 nan 8.380 nan 0.000 0.478 91 V N -3.757 116.225 119.914 0.114 0.000 3.232 91 V HA 0.634 4.756 4.120 0.002 0.000 0.303 91 V C -0.822 175.336 176.094 0.105 0.000 1.311 91 V CA -0.948 61.412 62.300 0.099 0.000 1.061 91 V CB 1.331 33.192 31.823 0.063 0.000 1.085 91 V HN 0.816 nan 8.190 nan 0.000 0.447 92 C N 1.414 120.782 119.300 0.114 0.000 3.108 92 C HA 0.946 5.407 4.460 0.002 0.000 0.321 92 C C -1.406 173.698 174.990 0.190 0.000 1.357 92 C CA -0.308 58.839 59.018 0.214 0.000 1.562 92 C CB 1.699 29.646 27.740 0.346 0.000 2.003 92 C HN 0.881 nan 8.230 nan 0.000 0.460 93 I N 2.757 123.534 120.570 0.345 0.000 2.672 93 I HA 0.257 4.428 4.170 0.002 0.000 0.274 93 I C -1.428 174.968 176.117 0.465 0.000 1.349 93 I CA -0.131 61.338 61.300 0.282 0.000 1.149 93 I CB 0.506 38.582 38.000 0.128 0.000 1.435 93 I HN 0.346 nan 8.210 nan 0.000 0.444 94 F N 3.875 123.845 119.950 0.032 0.000 2.450 94 F HA 0.760 5.288 4.527 0.002 0.000 0.332 94 F C 0.825 176.658 175.800 0.056 0.000 1.093 94 F CA -1.542 56.487 58.000 0.049 0.000 1.003 94 F CB 1.867 40.904 39.000 0.061 0.000 1.151 94 F HN 0.474 nan 8.300 nan 0.000 0.474 95 A N 3.394 126.354 122.820 0.233 0.000 2.249 95 A HA 0.542 4.864 4.320 0.002 0.000 0.314 95 A C -1.619 176.079 177.584 0.190 0.000 1.290 95 A CA -0.441 51.696 52.037 0.167 0.000 0.893 95 A CB -0.009 19.050 19.000 0.100 0.000 1.165 95 A HN 0.627 nan 8.150 nan 0.000 0.530 96 Y N 2.026 122.375 120.300 0.082 0.000 2.457 96 Y HA 0.709 5.260 4.550 0.002 0.000 0.333 96 Y C 0.472 176.388 175.900 0.027 0.000 1.119 96 Y CA -0.232 57.906 58.100 0.064 0.000 1.143 96 Y CB 1.793 40.282 38.460 0.049 0.000 1.230 96 Y HN 0.977 nan 8.280 nan 0.000 0.469 97 G N 2.581 111.617 108.800 0.394 0.000 2.500 97 G HA2 0.399 4.360 3.960 0.002 0.000 0.299 97 G HA3 0.399 4.360 3.960 0.002 0.000 0.299 97 G C -2.012 173.033 174.900 0.241 0.000 1.242 97 G CA -0.878 44.432 45.100 0.351 0.000 0.859 97 G HN 0.715 nan 8.290 nan 0.000 0.481 98 Q N 0.123 119.999 119.800 0.128 0.000 2.303 98 Q HA 0.558 4.899 4.340 0.002 0.000 0.267 98 Q C -0.192 175.834 176.000 0.043 0.000 1.011 98 Q CA -0.315 55.539 55.803 0.085 0.000 0.740 98 Q CB 1.558 30.342 28.738 0.076 0.000 1.250 98 Q HN 0.741 nan 8.270 nan 0.000 0.458 99 T N 3.399 117.969 114.554 0.026 0.000 2.581 99 T HA 0.064 4.416 4.350 0.002 0.000 0.227 99 T C 1.203 175.914 174.700 0.017 0.000 1.023 99 T CA 2.553 64.662 62.100 0.016 0.000 1.158 99 T CB -0.558 68.318 68.868 0.015 0.000 1.013 99 T HN 1.577 nan 8.240 nan 0.000 0.462 100 G N 2.867 111.675 108.800 0.013 0.000 2.148 100 G HA2 -0.181 3.780 3.960 0.002 0.000 0.254 100 G HA3 -0.181 3.780 3.960 0.002 0.000 0.254 100 G C 0.982 175.878 174.900 -0.007 0.000 0.981 100 G CA 0.657 45.762 45.100 0.008 0.000 0.670 100 G HN 1.407 nan 8.290 nan 0.000 0.528 101 A N -0.723 122.098 122.820 0.001 0.000 1.970 101 A HA 0.543 4.864 4.320 0.002 0.000 0.216 101 A C 2.462 180.024 177.584 -0.036 0.000 1.170 101 A CA 2.273 54.302 52.037 -0.013 0.000 0.645 101 A CB -0.182 18.833 19.000 0.025 0.000 0.816 101 A HN 2.408 nan 8.150 nan 0.000 0.447 102 G N -3.319 105.475 108.800 -0.009 0.000 2.200 102 G HA2 0.177 4.138 3.960 0.002 0.000 0.145 102 G HA3 0.177 4.138 3.960 0.002 0.000 0.145 102 G C 0.932 175.864 174.900 0.053 0.000 1.021 102 G CA 0.976 46.072 45.100 -0.007 0.000 0.720 102 G HN 0.884 nan 8.290 nan 0.000 0.494 103 K N 0.796 121.229 120.400 0.054 0.000 2.032 103 K HA 0.090 4.412 4.320 0.002 0.000 0.209 103 K C 2.640 179.284 176.600 0.075 0.000 1.048 103 K CA 2.510 58.836 56.287 0.065 0.000 0.927 103 K CB -1.111 31.417 32.500 0.047 0.000 0.712 103 K HN 0.813 nan 8.250 nan 0.000 0.441 104 S N -0.556 115.187 115.700 0.071 0.000 2.368 104 S HA -0.129 4.342 4.470 0.002 0.000 0.225 104 S C 1.961 176.614 174.600 0.089 0.000 1.030 104 S CA 1.312 59.550 58.200 0.064 0.000 0.999 104 S CB -0.532 62.700 63.200 0.052 0.000 0.844 104 S HN 0.610 nan 8.310 nan 0.000 0.459 105 Y N 2.492 122.787 120.300 -0.008 0.000 2.133 105 Y HA -0.153 4.396 4.550 -0.001 0.000 0.287 105 Y C 2.377 178.269 175.900 -0.013 0.000 1.134 105 Y CA 1.679 59.774 58.100 -0.009 0.000 1.133 105 Y CB -0.661 37.795 38.460 -0.007 0.000 0.987 105 Y HN 0.154 nan 8.280 nan 0.000 0.502 106 T N 1.260 115.968 114.554 0.257 0.000 3.228 106 T HA -0.067 4.285 4.350 0.002 0.000 0.261 106 T C 1.046 175.779 174.700 0.055 0.000 1.171 106 T CA 0.979 63.167 62.100 0.146 0.000 1.056 106 T CB -0.113 68.817 68.868 0.103 0.000 0.938 106 T HN 0.338 nan 8.240 nan 0.000 0.539 107 M N -1.318 118.296 119.600 0.025 0.000 2.195 107 M HA 0.451 4.932 4.480 0.002 0.000 0.243 107 M C 1.289 177.548 176.300 -0.068 0.000 1.313 107 M CA 0.548 55.844 55.300 -0.007 0.000 1.077 107 M CB -0.030 32.582 32.600 0.020 0.000 1.664 107 M HN 0.209 nan 8.290 nan 0.000 0.584 108 M N 0.048 119.605 119.600 -0.072 0.000 2.414 108 M HA 0.379 4.860 4.480 0.002 0.000 0.393 108 M C 0.981 177.184 176.300 -0.162 0.000 1.055 108 M CA 0.141 55.373 55.300 -0.112 0.000 0.937 108 M CB 0.503 33.069 32.600 -0.056 0.000 1.631 108 M HN 0.318 nan 8.290 nan 0.000 0.567 109 G N 2.531 111.179 108.800 -0.253 0.000 2.664 109 G HA2 -0.324 3.638 3.960 0.002 0.000 0.595 109 G HA3 -0.324 3.638 3.960 0.002 0.000 0.595 109 G C -0.123 174.584 174.900 -0.321 0.000 1.190 109 G CA 0.659 45.440 45.100 -0.532 0.000 0.891 109 G HN 0.505 nan 8.290 nan 0.000 0.663 110 K N 0.203 120.411 120.400 -0.320 0.000 2.464 110 K HA 0.279 4.600 4.320 0.002 0.000 0.253 110 K C 1.488 178.011 176.600 -0.128 0.000 0.933 110 K CA -0.087 56.106 56.287 -0.157 0.000 0.801 110 K CB 2.155 34.599 32.500 -0.093 0.000 1.271 110 K HN 0.685 nan 8.250 nan 0.000 0.430 111 Q N 0.698 120.446 119.800 -0.087 0.000 2.112 111 Q HA -0.199 4.142 4.340 0.002 0.000 0.206 111 Q C 0.445 176.408 176.000 -0.062 0.000 0.987 111 Q CA 1.406 57.164 55.803 -0.075 0.000 0.858 111 Q CB -0.153 28.548 28.738 -0.061 0.000 0.905 111 Q HN 0.573 nan 8.270 nan 0.000 0.420 112 E N 1.847 122.018 120.200 -0.048 0.000 2.422 112 E HA -0.008 4.344 4.350 0.002 0.000 0.260 112 E C -0.681 175.897 176.600 -0.036 0.000 1.108 112 E CA -0.273 56.107 56.400 -0.034 0.000 0.943 112 E CB 0.591 30.280 29.700 -0.018 0.000 0.961 112 E HN 0.066 nan 8.360 nan 0.000 0.443 113 K N 2.897 123.282 120.400 -0.024 0.000 2.511 113 K HA -0.146 4.176 4.320 0.002 0.000 0.277 113 K C -0.368 176.220 176.600 -0.021 0.000 1.025 113 K CA 1.060 57.335 56.287 -0.021 0.000 1.112 113 K CB -0.072 32.421 32.500 -0.011 0.000 0.859 113 K HN 0.679 nan 8.250 nan 0.000 0.485 114 D N 2.710 123.093 120.400 -0.029 0.000 10.484 114 D HA -0.215 4.427 4.640 0.002 0.000 0.318 114 D C -0.912 175.367 176.300 -0.035 0.000 3.002 114 D CA 1.149 55.136 54.000 -0.021 0.000 2.679 114 D CB 0.071 40.870 40.800 -0.002 0.000 1.149 114 D HN 0.761 nan 8.370 nan 0.000 0.891 115 Q N -0.397 119.363 119.800 -0.068 0.000 2.309 115 Q HA -0.120 4.222 4.340 0.002 0.000 0.282 115 Q C -0.899 174.836 176.000 -0.441 0.000 1.021 115 Q CA 0.101 55.772 55.803 -0.220 0.000 0.890 115 Q CB -0.758 27.918 28.738 -0.104 0.000 1.123 115 Q HN 0.615 nan 8.270 nan 0.000 0.527 116 Q N -0.534 119.088 119.800 -0.296 0.000 2.204 116 Q HA 0.743 5.084 4.340 0.002 0.000 0.254 116 Q C 0.747 176.588 176.000 -0.266 0.000 0.981 116 Q CA 0.183 55.827 55.803 -0.266 0.000 0.897 116 Q CB 1.048 29.691 28.738 -0.159 0.000 1.273 116 Q HN 0.290 nan 8.270 nan 0.000 0.464 117 G N -0.233 108.441 108.800 -0.209 0.000 2.543 117 G HA2 0.443 4.405 3.960 0.002 0.000 0.267 117 G HA3 0.443 4.405 3.960 0.002 0.000 0.267 117 G C 0.645 175.498 174.900 -0.078 0.000 1.406 117 G CA -0.523 44.500 45.100 -0.129 0.000 1.048 117 G HN 0.532 nan 8.290 nan 0.000 0.548 118 I N -0.335 120.224 120.570 -0.019 0.000 2.703 118 I HA 0.068 4.239 4.170 0.002 0.000 0.259 118 I C 2.379 178.494 176.117 -0.003 0.000 1.151 118 I CA 0.260 61.605 61.300 0.076 0.000 1.470 118 I CB -0.205 37.875 38.000 0.134 0.000 1.112 118 I HN 0.330 nan 8.210 nan 0.000 0.437 119 I N 2.449 122.964 120.570 -0.091 0.000 2.045 119 I HA -0.205 3.966 4.170 0.002 0.000 0.233 119 I C -0.056 175.937 176.117 -0.206 0.000 1.048 119 I CA 1.802 62.979 61.300 -0.206 0.000 1.313 119 I CB -2.017 35.741 38.000 -0.403 0.000 1.043 119 I HN 0.119 nan 8.210 nan 0.000 0.393 120 P HA -0.248 nan 4.420 nan 0.000 0.218 120 P C 1.315 178.551 177.300 -0.106 0.000 1.154 120 P CA 1.955 64.998 63.100 -0.095 0.000 0.872 120 P CB -0.210 31.430 31.700 -0.099 0.000 0.790 121 Q N -0.642 119.005 119.800 -0.256 0.000 2.083 121 Q HA -0.063 4.278 4.340 0.002 0.000 0.198 121 Q C 2.592 178.238 176.000 -0.588 0.000 0.969 121 Q CA 0.730 56.218 55.803 -0.525 0.000 0.838 121 Q CB -0.652 27.598 28.738 -0.814 0.000 0.900 121 Q HN 0.295 nan 8.270 nan 0.000 0.436 122 L N 0.540 121.582 121.223 -0.302 0.000 1.956 122 L HA -0.282 4.060 4.340 0.002 0.000 0.216 122 L C 2.433 179.276 176.870 -0.045 0.000 1.073 122 L CA 1.596 56.455 54.840 0.030 0.000 0.762 122 L CB -0.457 41.694 42.059 0.153 0.000 0.889 122 L HN 0.344 nan 8.230 nan 0.000 0.433 123 C N 0.299 119.572 119.300 -0.046 0.000 2.382 123 C HA -0.276 4.186 4.460 0.002 0.000 0.281 123 C C 2.701 177.589 174.990 -0.171 0.000 1.191 123 C CA 1.498 60.516 59.018 -0.001 0.000 1.772 123 C CB -1.260 26.565 27.740 0.141 0.000 2.013 123 C HN 0.778 nan 8.230 nan 0.000 0.437 124 E N 1.221 121.044 120.200 -0.628 0.000 2.257 124 E HA -0.396 3.955 4.350 0.002 0.000 0.229 124 E C 1.637 178.000 176.600 -0.396 0.000 1.089 124 E CA 3.024 58.740 56.400 -1.140 0.000 0.947 124 E CB -0.717 28.293 29.700 -1.150 0.000 0.808 124 E HN 0.715 nan 8.360 nan 0.000 0.471 125 D N 2.473 122.716 120.400 -0.260 0.000 2.088 125 D HA -0.184 4.457 4.640 0.002 0.000 0.191 125 D C 2.140 178.452 176.300 0.018 0.000 0.992 125 D CA 2.052 56.001 54.000 -0.086 0.000 0.831 125 D CB -0.832 39.982 40.800 0.024 0.000 0.973 125 D HN 0.219 nan 8.370 nan 0.000 0.447 126 L N -0.458 120.801 121.223 0.059 0.000 1.987 126 L HA -0.192 4.150 4.340 0.002 0.000 0.230 126 L C 2.397 179.379 176.870 0.188 0.000 1.089 126 L CA 2.925 57.840 54.840 0.126 0.000 0.802 126 L CB -1.414 40.656 42.059 0.018 0.000 0.905 126 L HN 0.406 nan 8.230 nan 0.000 0.441 127 F N 0.915 120.867 119.950 0.004 0.000 2.043 127 F HA -0.311 4.217 4.527 0.001 0.000 0.297 127 F C 3.190 179.022 175.800 0.054 0.000 1.118 127 F CA 2.368 60.397 58.000 0.048 0.000 1.202 127 F CB -0.973 38.043 39.000 0.026 0.000 0.965 127 F HN 0.371 nan 8.300 nan 0.000 0.482 128 S N -0.067 115.615 115.700 -0.030 0.000 2.370 128 S HA -0.258 4.213 4.470 0.002 0.000 0.226 128 S C 2.490 177.061 174.600 -0.049 0.000 1.033 128 S CA 2.112 60.247 58.200 -0.108 0.000 1.011 128 S CB -0.601 62.564 63.200 -0.058 0.000 0.852 128 S HN 0.542 nan 8.310 nan 0.000 0.457 129 R N 1.116 121.647 120.500 0.052 0.000 2.103 129 R HA -0.002 4.339 4.340 0.002 0.000 0.242 129 R C 2.246 178.686 176.300 0.234 0.000 1.142 129 R CA 2.033 58.223 56.100 0.151 0.000 0.960 129 R CB -1.614 28.879 30.300 0.322 0.000 0.858 129 R HN 0.766 nan 8.270 nan 0.000 0.439 130 I N 0.134 120.831 120.570 0.212 0.000 2.333 130 I HA -0.132 4.039 4.170 0.002 0.000 0.246 130 I C 2.372 178.499 176.117 0.016 0.000 1.106 130 I CA 1.022 62.450 61.300 0.214 0.000 1.411 130 I CB -0.308 37.860 38.000 0.279 0.000 1.082 130 I HN 0.379 nan 8.210 nan 0.000 0.420 131 N N 1.268 119.874 118.700 -0.155 0.000 2.331 131 N HA -0.205 4.536 4.740 0.002 0.000 0.180 131 N C 1.510 176.962 175.510 -0.096 0.000 1.019 131 N CA 1.289 54.230 53.050 -0.181 0.000 0.881 131 N CB -0.058 38.225 38.487 -0.340 0.000 0.972 131 N HN 0.310 nan 8.380 nan 0.000 0.435 132 D N 0.029 120.390 120.400 -0.065 0.000 2.203 132 D HA -0.128 4.514 4.640 0.002 0.000 0.199 132 D C 0.324 176.614 176.300 -0.016 0.000 0.997 132 D CA 1.209 55.189 54.000 -0.032 0.000 0.863 132 D CB 0.086 40.879 40.800 -0.012 0.000 0.928 132 D HN 0.114 nan 8.370 nan 0.000 0.458 133 T N -2.629 111.923 114.554 -0.002 0.000 0.541 133 T HA -0.245 4.106 4.350 0.002 0.000 0.774 133 T C 0.829 175.533 174.700 0.007 0.000 0.992 133 T CA 2.685 64.781 62.100 -0.006 0.000 4.077 133 T CB -1.342 67.507 68.868 -0.031 0.000 2.303 133 T HN 0.645 nan 8.240 nan 0.000 0.398 134 T N -2.871 111.681 114.554 -0.003 0.000 3.997 134 T HA 0.098 4.450 4.350 0.002 0.000 0.278 134 T C -0.336 174.364 174.700 -0.000 0.000 0.984 134 T CA 0.526 62.629 62.100 0.005 0.000 0.790 134 T CB -0.576 68.305 68.868 0.021 0.000 1.089 134 T HN 1.051 nan 8.240 nan 0.000 0.851 135 N N 0.194 118.887 118.700 -0.012 0.000 2.277 135 N HA 0.319 5.060 4.740 0.002 0.000 0.286 135 N C -1.739 173.748 175.510 -0.038 0.000 1.140 135 N CA -0.363 52.679 53.050 -0.014 0.000 0.799 135 N CB 2.262 40.749 38.487 -0.001 0.000 1.596 135 N HN -0.079 nan 8.380 nan 0.000 0.473 136 D N 1.104 121.488 120.400 -0.027 0.000 2.856 136 D HA 0.130 4.771 4.640 0.002 0.000 0.242 136 D C -0.073 176.176 176.300 -0.084 0.000 1.226 136 D CA 0.332 54.303 54.000 -0.048 0.000 0.855 136 D CB -0.377 40.405 40.800 -0.029 0.000 1.065 136 D HN 0.550 nan 8.370 nan 0.000 0.462 137 N N -2.253 116.387 118.700 -0.101 0.000 1.997 137 N HA -0.055 4.686 4.740 0.002 0.000 0.225 137 N C 1.812 177.214 175.510 -0.179 0.000 1.383 137 N CA 0.133 53.087 53.050 -0.159 0.000 0.770 137 N CB -0.804 37.629 38.487 -0.090 0.000 1.178 137 N HN 0.118 nan 8.380 nan 0.000 0.515 138 M N 1.248 120.713 119.600 -0.225 0.000 4.036 138 M HA -0.067 4.415 4.480 0.002 0.000 0.305 138 M C 1.241 177.277 176.300 -0.440 0.000 1.038 138 M CA 2.238 57.285 55.300 -0.423 0.000 1.055 138 M CB -1.828 30.482 32.600 -0.483 0.000 1.156 138 M HN 0.373 nan 8.290 nan 0.000 0.673 139 S N -1.405 114.077 115.700 -0.363 0.000 3.471 139 S HA -0.071 4.400 4.470 0.002 0.000 0.577 139 S C -0.200 174.310 174.600 -0.149 0.000 0.626 139 S CA 0.595 58.672 58.200 -0.205 0.000 1.399 139 S CB -1.515 61.600 63.200 -0.142 0.000 0.984 139 S HN 0.851 nan 8.310 nan 0.000 0.905 140 Y N 0.886 121.111 120.300 -0.125 0.000 2.817 140 Y HA 0.339 4.890 4.550 0.002 0.000 0.257 140 Y C 1.441 177.257 175.900 -0.140 0.000 1.055 140 Y CA 0.564 58.526 58.100 -0.231 0.000 1.319 140 Y CB -0.712 37.591 38.460 -0.262 0.000 1.481 140 Y HN 1.328 nan 8.280 nan 0.000 0.471 141 S N 0.035 115.828 115.700 0.155 0.000 2.994 141 S HA -0.114 4.358 4.470 0.002 0.000 0.848 141 S C -0.915 173.753 174.600 0.114 0.000 0.929 141 S CA -0.204 58.061 58.200 0.108 0.000 1.388 141 S CB -1.928 61.301 63.200 0.048 0.000 1.001 141 S HN 0.144 nan 8.310 nan 0.000 0.347 142 V N 4.627 124.630 119.914 0.148 0.000 2.432 142 V HA 0.406 4.527 4.120 0.002 0.000 0.271 142 V C 0.728 176.863 176.094 0.068 0.000 1.046 142 V CA 0.000 62.385 62.300 0.142 0.000 0.945 142 V CB 1.010 32.935 31.823 0.170 0.000 0.992 142 V HN 0.843 nan 8.190 nan 0.000 0.471 143 E N 3.935 124.159 120.200 0.041 0.000 2.165 143 E HA 0.649 5.000 4.350 0.002 0.000 0.266 143 E C -1.093 175.477 176.600 -0.051 0.000 0.889 143 E CA -0.382 56.015 56.400 -0.005 0.000 0.756 143 E CB 2.694 32.389 29.700 -0.008 0.000 1.131 143 E HN 0.426 nan 8.360 nan 0.000 0.411 144 V N 1.925 121.779 119.914 -0.101 0.000 3.078 144 V HA 0.677 4.798 4.120 0.002 0.000 0.311 144 V C -1.235 174.704 176.094 -0.258 0.000 1.138 144 V CA -0.329 61.829 62.300 -0.236 0.000 1.007 144 V CB 2.525 34.147 31.823 -0.334 0.000 1.045 144 V HN 0.650 nan 8.190 nan 0.000 0.432 145 S N 2.660 118.131 115.700 -0.381 0.000 2.556 145 S HA 0.678 5.149 4.470 0.002 0.000 0.271 145 S C -2.169 172.277 174.600 -0.257 0.000 1.135 145 S CA -0.289 57.769 58.200 -0.238 0.000 0.858 145 S CB 1.688 64.817 63.200 -0.119 0.000 1.114 145 S HN 0.682 nan 8.310 nan 0.000 0.468 146 Y N 4.191 124.370 120.300 -0.202 0.000 2.488 146 Y HA 0.482 5.033 4.550 0.002 0.000 0.330 146 Y C -0.499 175.379 175.900 -0.037 0.000 1.013 146 Y CA -1.361 56.691 58.100 -0.080 0.000 1.304 146 Y CB 0.708 39.203 38.460 0.059 0.000 1.098 146 Y HN 0.735 nan 8.280 nan 0.000 0.498 147 M N 1.748 121.398 119.600 0.084 0.000 2.578 147 M HA 0.661 5.143 4.480 0.002 0.000 0.321 147 M C -1.134 175.114 176.300 -0.087 0.000 1.182 147 M CA -0.749 54.530 55.300 -0.034 0.000 0.965 147 M CB 2.875 35.460 32.600 -0.025 0.000 1.694 147 M HN 0.471 nan 8.290 nan 0.000 0.461 148 E N 1.810 121.950 120.200 -0.100 0.000 2.171 148 E HA 0.490 4.841 4.350 0.002 0.000 0.271 148 E C -1.890 174.691 176.600 -0.031 0.000 0.916 148 E CA -0.847 55.498 56.400 -0.092 0.000 0.774 148 E CB 2.224 31.851 29.700 -0.122 0.000 1.128 148 E HN 0.743 nan 8.360 nan 0.000 0.403 149 I N 5.373 125.938 120.570 -0.007 0.000 2.330 149 I HA 0.201 4.373 4.170 0.002 0.000 0.286 149 I C -1.765 174.406 176.117 0.090 0.000 1.025 149 I CA -0.464 60.847 61.300 0.017 0.000 1.197 149 I CB 0.384 38.378 38.000 -0.009 0.000 1.358 149 I HN 0.408 nan 8.210 nan 0.000 0.467 150 Y N 7.018 127.283 120.300 -0.058 0.000 2.338 150 Y HA 0.374 4.926 4.550 0.002 0.000 0.328 150 Y C 0.397 176.272 175.900 -0.041 0.000 0.965 150 Y CA -1.060 57.010 58.100 -0.050 0.000 1.208 150 Y CB 0.841 39.269 38.460 -0.053 0.000 1.132 150 Y HN 0.683 nan 8.280 nan 0.000 0.469 151 C N 6.270 125.328 119.300 -0.404 0.000 4.209 151 C HA -0.217 4.245 4.460 0.002 0.000 0.305 151 C C 0.748 175.645 174.990 -0.155 0.000 1.339 151 C CA 0.740 59.551 59.018 -0.346 0.000 2.062 151 C CB -2.596 24.859 27.740 -0.475 0.000 1.307 151 C HN 0.988 nan 8.230 nan 0.000 0.706 152 E N -2.399 117.745 120.200 -0.093 0.000 2.971 152 E HA -0.303 4.048 4.350 0.002 0.000 0.271 152 E C 0.094 176.661 176.600 -0.055 0.000 1.053 152 E CA 1.710 58.078 56.400 -0.054 0.000 0.817 152 E CB -0.847 28.827 29.700 -0.044 0.000 1.410 152 E HN 0.849 nan 8.360 nan 0.000 0.445 153 R N 1.406 121.884 120.500 -0.036 0.000 2.335 153 R HA 0.317 4.658 4.340 0.002 0.000 0.302 153 R C 0.231 176.543 176.300 0.019 0.000 1.147 153 R CA -0.407 55.688 56.100 -0.008 0.000 1.111 153 R CB 0.553 30.864 30.300 0.019 0.000 1.122 153 R HN 0.138 nan 8.270 nan 0.000 0.557 154 V N 1.606 121.505 119.914 -0.024 0.000 3.747 154 V HA 0.430 4.551 4.120 0.002 0.000 0.299 154 V C -0.107 175.972 176.094 -0.025 0.000 1.103 154 V CA -0.231 62.050 62.300 -0.031 0.000 1.154 154 V CB 0.406 32.190 31.823 -0.065 0.000 1.127 154 V HN 0.835 nan 8.190 nan 0.000 0.482 155 R N 0.042 120.517 120.500 -0.042 0.000 2.808 155 R HA 0.230 4.571 4.340 0.002 0.000 0.254 155 R C -1.538 174.728 176.300 -0.058 0.000 1.145 155 R CA -0.433 55.638 56.100 -0.049 0.000 1.066 155 R CB 0.968 31.235 30.300 -0.055 0.000 1.268 155 R HN 0.968 nan 8.270 nan 0.000 0.447 156 D N 5.562 125.933 120.400 -0.049 0.000 2.545 156 D HA 0.065 4.706 4.640 0.002 0.000 0.227 156 D C 1.226 177.503 176.300 -0.038 0.000 1.150 156 D CA 0.078 54.055 54.000 -0.038 0.000 1.046 156 D CB 0.433 41.214 40.800 -0.031 0.000 1.098 156 D HN 0.547 nan 8.370 nan 0.000 0.502 157 L N 1.618 122.806 121.223 -0.059 0.000 2.263 157 L HA -0.256 4.085 4.340 0.002 0.000 0.216 157 L C 1.778 178.647 176.870 -0.003 0.000 1.111 157 L CA 0.547 55.343 54.840 -0.074 0.000 0.773 157 L CB -0.348 41.595 42.059 -0.193 0.000 0.906 157 L HN 0.339 nan 8.230 nan 0.000 0.439 158 L N -0.874 120.367 121.223 0.030 0.000 2.007 158 L HA -0.075 4.267 4.340 0.002 0.000 0.205 158 L C 1.474 178.352 176.870 0.014 0.000 1.073 158 L CA 1.405 56.274 54.840 0.047 0.000 0.744 158 L CB -0.722 41.361 42.059 0.039 0.000 0.898 158 L HN 0.248 nan 8.230 nan 0.000 0.435 159 N N 1.236 119.935 118.700 -0.002 0.000 2.678 159 N HA 0.103 4.844 4.740 0.002 0.000 0.231 159 N C -1.907 173.592 175.510 -0.019 0.000 1.038 159 N CA -1.742 51.302 53.050 -0.010 0.000 0.932 159 N CB 1.247 39.726 38.487 -0.012 0.000 1.176 159 N HN -0.042 nan 8.380 nan 0.000 0.511 160 P HA -0.193 nan 4.420 nan 0.000 0.220 160 P C 0.174 177.456 177.300 -0.030 0.000 1.155 160 P CA 1.644 64.727 63.100 -0.029 0.000 0.880 160 P CB 0.420 32.104 31.700 -0.026 0.000 0.790 161 K N -1.463 118.923 120.400 -0.024 0.000 2.410 161 K HA 0.115 4.437 4.320 0.002 0.000 0.200 161 K C 1.036 177.622 176.600 -0.024 0.000 1.023 161 K CA -0.538 55.734 56.287 -0.024 0.000 1.149 161 K CB -0.600 31.888 32.500 -0.020 0.000 0.859 161 K HN -0.000 nan 8.250 nan 0.000 0.514 162 N N 1.766 120.451 118.700 -0.025 0.000 1.109 162 N HA -0.311 4.430 4.740 0.002 0.000 0.118 162 N C -0.723 174.773 175.510 -0.024 0.000 0.684 162 N CA 1.502 54.536 53.050 -0.027 0.000 0.843 162 N CB -0.045 38.423 38.487 -0.032 0.000 1.169 162 N HN 0.119 nan 8.380 nan 0.000 0.616 163 K N -1.950 118.434 120.400 -0.027 0.000 10.724 163 K HA 0.135 4.456 4.320 0.002 0.000 1.180 163 K C -0.152 176.432 176.600 -0.026 0.000 1.836 163 K CA 1.163 57.436 56.287 -0.024 0.000 0.720 163 K CB -1.430 31.058 32.500 -0.019 0.000 1.294 163 K HN 1.592 nan 8.250 nan 0.000 0.450 164 G N 0.166 108.951 108.800 -0.025 0.000 2.370 164 G HA2 -0.087 3.874 3.960 0.002 0.000 0.293 164 G HA3 -0.087 3.874 3.960 0.002 0.000 0.293 164 G C 0.040 174.917 174.900 -0.037 0.000 0.992 164 G CA 1.853 46.938 45.100 -0.025 0.000 1.247 164 G HN 1.427 nan 8.290 nan 0.000 0.505 165 N N -2.516 116.155 118.700 -0.048 0.000 3.243 165 N HA 1.154 5.895 4.740 0.002 0.000 0.280 165 N C 0.259 175.722 175.510 -0.079 0.000 1.545 165 N CA 0.818 53.825 53.050 -0.072 0.000 0.854 165 N CB 0.933 39.377 38.487 -0.072 0.000 1.612 165 N HN 2.017 nan 8.380 nan 0.000 0.577 166 L N -1.453 119.708 121.223 -0.105 0.000 3.438 166 L HA 0.856 5.197 4.340 0.002 0.000 0.222 166 L C 0.609 177.401 176.870 -0.130 0.000 1.602 166 L CA 0.743 55.521 54.840 -0.104 0.000 1.678 166 L CB -0.772 41.224 42.059 -0.106 0.000 1.674 166 L HN 1.445 nan 8.230 nan 0.000 0.548 167 R N -0.310 120.090 120.500 -0.166 0.000 3.067 167 R HA 0.770 5.112 4.340 0.002 0.000 0.222 167 R C 0.031 176.155 176.300 -0.293 0.000 1.551 167 R CA 0.223 56.202 56.100 -0.201 0.000 1.034 167 R CB 1.114 31.299 30.300 -0.192 0.000 1.889 167 R HN 1.354 nan 8.270 nan 0.000 0.526 168 V N 2.412 122.107 119.914 -0.366 0.000 2.364 168 V HA 0.240 4.362 4.120 0.002 0.000 0.252 168 V C -0.250 175.477 176.094 -0.612 0.000 1.075 168 V CA -0.062 61.938 62.300 -0.499 0.000 1.033 168 V CB -0.477 30.988 31.823 -0.598 0.000 1.116 168 V HN 0.552 nan 8.190 nan 0.000 0.488 169 R N 4.088 124.283 120.500 -0.509 0.000 2.528 169 R HA 0.440 4.782 4.340 0.002 0.000 0.271 169 R C -0.498 175.798 176.300 -0.007 0.000 1.056 169 R CA -0.567 55.342 56.100 -0.318 0.000 1.117 169 R CB 1.401 31.509 30.300 -0.319 0.000 1.085 169 R HN 0.761 nan 8.270 nan 0.000 0.530 170 E N 0.982 121.313 120.200 0.218 0.000 2.151 170 E HA 0.054 4.405 4.350 0.002 0.000 0.275 170 E C -1.215 175.619 176.600 0.390 0.000 0.936 170 E CA -0.516 56.133 56.400 0.414 0.000 0.777 170 E CB 0.702 30.698 29.700 0.494 0.000 1.108 170 E HN 0.380 nan 8.360 nan 0.000 0.401 171 H N 7.434 126.645 119.070 0.235 0.000 2.652 171 H HA 0.201 4.759 4.556 0.002 0.000 0.298 171 H C -1.719 173.649 175.328 0.066 0.000 1.076 171 H CA -2.354 53.716 56.048 0.037 0.000 1.360 171 H CB 1.317 30.948 29.762 -0.218 0.000 1.421 171 H HN 0.481 nan 8.280 nan 0.000 0.464 172 P HA -0.250 nan 4.420 nan 0.000 0.222 172 P C 0.890 178.361 177.300 0.285 0.000 1.154 172 P CA 1.284 64.469 63.100 0.142 0.000 0.874 172 P CB 0.703 32.399 31.700 -0.007 0.000 0.787 173 L N -2.593 118.995 121.223 0.608 0.000 2.641 173 L HA 0.141 4.482 4.340 0.002 0.000 0.207 173 L C 2.478 179.313 176.870 -0.058 0.000 1.049 173 L CA 0.430 55.410 54.840 0.233 0.000 0.866 173 L CB -1.549 40.627 42.059 0.195 0.000 1.264 173 L HN -0.074 nan 8.230 nan 0.000 0.483 174 L N 0.477 121.302 121.223 -0.664 0.000 2.549 174 L HA 0.119 4.460 4.340 0.002 0.000 0.229 174 L C 1.138 177.891 176.870 -0.196 0.000 1.158 174 L CA 1.221 55.706 54.840 -0.593 0.000 0.842 174 L CB -1.431 40.022 42.059 -1.010 0.000 0.952 174 L HN 0.510 nan 8.230 nan 0.000 0.452 175 G N 0.068 108.869 108.800 0.002 0.000 2.610 175 G HA2 -0.150 3.811 3.960 0.002 0.000 0.304 175 G HA3 -0.150 3.811 3.960 0.002 0.000 0.304 175 G C -2.783 172.267 174.900 0.249 0.000 1.309 175 G CA -0.661 44.523 45.100 0.140 0.000 0.906 175 G HN 0.022 nan 8.290 nan 0.000 0.521 176 P HA 0.526 nan 4.420 nan 0.000 0.274 176 P C -0.789 176.742 177.300 0.385 0.000 1.231 176 P CA 0.633 63.986 63.100 0.421 0.000 0.790 176 P CB 0.967 32.992 31.700 0.541 0.000 0.951 177 Y N -0.571 119.742 120.300 0.020 0.000 2.940 177 Y HA 0.674 5.225 4.550 0.002 0.000 0.310 177 Y C -1.831 174.029 175.900 -0.066 0.000 1.629 177 Y CA -1.236 56.859 58.100 -0.009 0.000 1.094 177 Y CB -0.253 38.220 38.460 0.022 0.000 2.429 177 Y HN 0.194 nan 8.280 nan 0.000 0.392 178 V N -0.050 119.554 119.914 -0.517 0.000 3.159 178 V HA 0.369 4.490 4.120 0.002 0.000 0.308 178 V C -0.689 175.041 176.094 -0.607 0.000 1.190 178 V CA -1.208 60.738 62.300 -0.590 0.000 1.037 178 V CB 1.850 33.515 31.823 -0.263 0.000 1.060 178 V HN 0.672 nan 8.190 nan 0.000 0.437 179 E N 2.342 122.286 120.200 -0.428 0.000 1.909 179 E HA 0.022 4.373 4.350 0.002 0.000 0.253 179 E C 0.449 177.001 176.600 -0.081 0.000 1.268 179 E CA 0.800 57.067 56.400 -0.222 0.000 0.999 179 E CB -0.425 29.181 29.700 -0.157 0.000 1.072 179 E HN 0.776 nan 8.360 nan 0.000 0.428 180 D N 0.954 121.362 120.400 0.013 0.000 4.435 180 D HA -0.341 4.300 4.640 0.002 0.000 0.221 180 D C 1.308 177.614 176.300 0.010 0.000 1.021 180 D CA 1.853 55.877 54.000 0.040 0.000 2.165 180 D CB -0.526 40.286 40.800 0.020 0.000 1.159 180 D HN 0.363 nan 8.370 nan 0.000 0.408 181 L N -1.857 119.353 121.223 -0.022 0.000 5.414 181 L HA -0.256 4.085 4.340 0.002 0.000 0.053 181 L C 0.746 177.606 176.870 -0.016 0.000 3.270 181 L CA 2.518 57.341 54.840 -0.029 0.000 1.296 181 L CB -2.123 39.915 42.059 -0.034 0.000 3.113 181 L HN 0.952 nan 8.230 nan 0.000 1.031 182 S N 0.699 116.391 115.700 -0.013 0.000 2.616 182 S HA 0.617 5.088 4.470 0.002 0.000 0.276 182 S C -0.538 174.052 174.600 -0.016 0.000 1.159 182 S CA -0.378 57.815 58.200 -0.012 0.000 1.000 182 S CB 1.794 64.988 63.200 -0.011 0.000 1.117 182 S HN 0.470 nan 8.310 nan 0.000 0.464 183 K N 3.316 123.708 120.400 -0.013 0.000 2.637 183 K HA 0.637 4.959 4.320 0.002 0.000 0.248 183 K C -2.219 174.372 176.600 -0.015 0.000 0.971 183 K CA -0.620 55.656 56.287 -0.019 0.000 0.858 183 K CB 1.060 33.556 32.500 -0.008 0.000 1.170 183 K HN 0.702 nan 8.250 nan 0.000 0.443 184 L N 3.510 124.720 121.223 -0.021 0.000 2.505 184 L HA 0.590 4.931 4.340 0.002 0.000 0.266 184 L C -0.118 176.746 176.870 -0.010 0.000 0.954 184 L CA -0.226 54.606 54.840 -0.012 0.000 0.852 184 L CB 1.855 43.908 42.059 -0.010 0.000 1.282 184 L HN 0.774 nan 8.230 nan 0.000 0.403 185 A N 3.807 126.627 122.820 0.000 0.000 2.238 185 A HA 0.506 4.827 4.320 0.002 0.000 0.276 185 A C 0.932 178.523 177.584 0.011 0.000 1.464 185 A CA 1.569 53.614 52.037 0.013 0.000 0.835 185 A CB 0.210 19.224 19.000 0.023 0.000 1.277 185 A HN 1.423 nan 8.150 nan 0.000 0.534 186 V N -6.730 113.199 119.914 0.025 0.000 4.168 186 V HA 0.126 4.247 4.120 0.002 0.000 0.197 186 V C 0.621 176.738 176.094 0.037 0.000 1.558 186 V CA 0.728 63.036 62.300 0.015 0.000 0.810 186 V CB -2.011 29.803 31.823 -0.014 0.000 0.886 186 V HN 2.319 nan 8.190 nan 0.000 0.547 187 T N 1.630 116.225 114.554 0.069 0.000 0.788 187 T HA 0.003 4.354 4.350 0.002 0.000 0.746 187 T C -0.225 174.550 174.700 0.125 0.000 0.988 187 T CA 1.659 63.854 62.100 0.158 0.000 3.940 187 T CB -1.265 67.723 68.868 0.199 0.000 2.225 187 T HN 2.396 nan 8.240 nan 0.000 0.384 188 S N 3.879 119.500 115.700 -0.132 0.000 3.005 188 S HA -0.007 4.464 4.470 0.002 0.000 0.258 188 S C -0.150 173.812 174.600 -1.064 0.000 0.620 188 S CA 0.060 57.884 58.200 -0.626 0.000 0.680 188 S CB -0.995 62.150 63.200 -0.093 0.000 1.032 188 S HN 0.899 nan 8.310 nan 0.000 0.602 189 Y N 4.147 123.012 120.300 -2.391 0.000 2.150 189 Y HA -0.396 4.155 4.550 0.001 0.000 0.264 189 Y C 1.812 177.429 175.900 -0.472 0.000 1.278 189 Y CA 2.898 60.395 58.100 -1.005 0.000 1.089 189 Y CB -0.516 37.602 38.460 -0.571 0.000 0.903 189 Y HN 0.746 nan 8.280 nan 0.000 0.513 190 N N 0.595 119.010 118.700 -0.475 0.000 2.061 190 N HA -0.178 4.563 4.740 0.002 0.000 0.193 190 N C 1.467 176.791 175.510 -0.310 0.000 1.030 190 N CA 1.787 54.604 53.050 -0.388 0.000 0.856 190 N CB -0.810 37.560 38.487 -0.196 0.000 1.023 190 N HN 0.524 nan 8.380 nan 0.000 0.424 191 D N 0.551 120.801 120.400 -0.250 0.000 2.106 191 D HA -0.120 4.521 4.640 0.002 0.000 0.191 191 D C 1.909 178.112 176.300 -0.161 0.000 0.997 191 D CA 0.611 54.513 54.000 -0.163 0.000 0.834 191 D CB -0.195 40.534 40.800 -0.118 0.000 0.956 191 D HN 0.081 nan 8.370 nan 0.000 0.448 192 I N 0.633 121.090 120.570 -0.188 0.000 2.142 192 I HA -0.227 3.944 4.170 0.002 0.000 0.240 192 I C 2.201 178.231 176.117 -0.145 0.000 1.078 192 I CA 1.276 62.513 61.300 -0.105 0.000 1.343 192 I CB -1.084 36.900 38.000 -0.027 0.000 1.046 192 I HN -0.012 nan 8.210 nan 0.000 0.405 193 Q N 1.464 121.056 119.800 -0.347 0.000 2.118 193 Q HA -0.272 4.069 4.340 0.002 0.000 0.211 193 Q C 1.940 177.800 176.000 -0.233 0.000 0.998 193 Q CA 3.332 58.879 55.803 -0.427 0.000 0.872 193 Q CB -1.200 27.065 28.738 -0.788 0.000 0.925 193 Q HN 0.648 nan 8.270 nan 0.000 0.414 194 D N -0.238 120.041 120.400 -0.201 0.000 2.137 194 D HA -0.232 4.410 4.640 0.002 0.000 0.189 194 D C 1.821 178.089 176.300 -0.053 0.000 0.998 194 D CA 2.259 56.188 54.000 -0.117 0.000 0.839 194 D CB -0.932 39.807 40.800 -0.101 0.000 0.962 194 D HN 0.259 nan 8.370 nan 0.000 0.446 195 L N -0.052 121.155 121.223 -0.027 0.000 2.040 195 L HA -0.326 4.015 4.340 0.002 0.000 0.228 195 L C 2.994 179.931 176.870 0.112 0.000 1.092 195 L CA 2.828 57.692 54.840 0.040 0.000 0.805 195 L CB -0.889 41.201 42.059 0.051 0.000 0.905 195 L HN 0.464 nan 8.230 nan 0.000 0.443 196 M N -1.194 118.465 119.600 0.099 0.000 2.352 196 M HA -0.283 4.198 4.480 0.002 0.000 0.260 196 M C 1.914 178.309 176.300 0.159 0.000 1.068 196 M CA 2.041 57.415 55.300 0.124 0.000 1.082 196 M CB -1.076 31.455 32.600 -0.115 0.000 1.262 196 M HN 0.315 nan 8.290 nan 0.000 0.444 197 D N 0.403 120.823 120.400 0.034 0.000 2.564 197 D HA -0.268 4.373 4.640 0.002 0.000 0.209 197 D C 1.932 178.256 176.300 0.040 0.000 1.075 197 D CA 2.224 56.233 54.000 0.014 0.000 0.922 197 D CB -1.033 39.748 40.800 -0.032 0.000 1.186 197 D HN 0.403 nan 8.370 nan 0.000 0.487 198 S N 0.354 116.070 115.700 0.028 0.000 2.406 198 S HA -0.263 4.208 4.470 0.002 0.000 0.242 198 S C 2.003 176.628 174.600 0.042 0.000 1.079 198 S CA 2.743 60.958 58.200 0.025 0.000 1.133 198 S CB -1.004 62.209 63.200 0.023 0.000 1.005 198 S HN 0.465 nan 8.310 nan 0.000 0.443 199 G N 1.459 110.326 108.800 0.111 0.000 2.739 199 G HA2 -0.348 3.614 3.960 0.002 0.000 0.216 199 G HA3 -0.348 3.614 3.960 0.002 0.000 0.216 199 G C 1.049 175.941 174.900 -0.015 0.000 1.298 199 G CA 1.252 46.416 45.100 0.106 0.000 0.804 199 G HN 0.806 nan 8.290 nan 0.000 0.623 200 N N 0.509 119.224 118.700 0.024 0.000 2.202 200 N HA -0.284 4.457 4.740 0.002 0.000 0.197 200 N C 1.982 177.458 175.510 -0.058 0.000 0.995 200 N CA 1.581 54.607 53.050 -0.041 0.000 0.894 200 N CB -0.172 38.330 38.487 0.025 0.000 1.010 200 N HN 0.334 nan 8.380 nan 0.000 0.453 201 K N 1.043 121.421 120.400 -0.035 0.000 2.116 201 K HA 0.012 4.333 4.320 0.002 0.000 0.203 201 K C -0.142 176.424 176.600 -0.057 0.000 1.052 201 K CA 0.625 56.888 56.287 -0.041 0.000 0.952 201 K CB -1.019 31.465 32.500 -0.027 0.000 0.729 201 K HN 0.075 nan 8.250 nan 0.000 0.446 202 P HA -0.159 nan 4.420 nan 0.000 0.225 202 P C -0.640 176.603 177.300 -0.095 0.000 1.141 202 P CA 1.454 64.511 63.100 -0.071 0.000 0.774 202 P CB -0.772 30.885 31.700 -0.072 0.000 0.760 203 R N -0.792 119.643 120.500 -0.107 0.000 2.388 203 R HA 0.635 4.977 4.340 0.002 0.000 0.314 203 R C -1.248 174.989 176.300 -0.106 0.000 0.959 203 R CA -0.148 55.876 56.100 -0.128 0.000 0.851 203 R CB 0.735 30.942 30.300 -0.155 0.000 1.168 203 R HN -0.013 nan 8.270 nan 0.000 0.472 204 T N 0.008 114.499 114.554 -0.104 0.000 4.412 204 T HA 0.169 4.520 4.350 0.002 0.000 0.341 204 T C 0.026 174.678 174.700 -0.080 0.000 0.789 204 T CA -0.886 61.165 62.100 -0.082 0.000 0.944 204 T CB 0.130 68.962 68.868 -0.060 0.000 1.145 204 T HN 0.510 nan 8.240 nan 0.000 0.464 212 E N 0.965 121.157 120.200 -0.015 0.000 2.104 212 E HA 0.068 4.419 4.350 0.002 0.000 0.278 212 E C -0.278 176.304 176.600 -0.030 0.000 1.127 212 E CA -0.404 55.979 56.400 -0.029 0.000 0.897 212 E CB 1.071 30.752 29.700 -0.031 0.000 1.043 212 E HN 0.627 nan 8.360 nan 0.000 0.410 213 T N 2.314 116.846 114.554 -0.037 0.000 3.215 213 T HA -0.067 4.284 4.350 0.002 0.000 0.254 213 T C 1.377 176.042 174.700 -0.058 0.000 1.149 213 T CA 0.832 62.917 62.100 -0.026 0.000 1.042 213 T CB -0.426 68.438 68.868 -0.008 0.000 0.966 213 T HN 0.509 nan 8.240 nan 0.000 0.534 214 S N 0.300 115.946 115.700 -0.091 0.000 2.584 214 S HA -0.102 4.370 4.470 0.002 0.000 0.240 214 S C 2.064 176.625 174.600 -0.065 0.000 0.975 214 S CA 0.874 58.998 58.200 -0.128 0.000 0.949 214 S CB -0.614 62.516 63.200 -0.117 0.000 0.761 214 S HN 0.681 nan 8.310 nan 0.000 0.536 215 S N 2.564 118.251 115.700 -0.021 0.000 2.371 215 S HA 0.025 4.497 4.470 0.002 0.000 0.224 215 S C 1.609 176.234 174.600 0.042 0.000 1.029 215 S CA 0.121 58.322 58.200 0.003 0.000 0.978 215 S CB -0.421 62.783 63.200 0.006 0.000 0.833 215 S HN 0.373 nan 8.310 nan 0.000 0.466 216 R N 2.712 123.281 120.500 0.115 0.000 2.387 216 R HA 0.181 4.522 4.340 0.002 0.000 0.203 216 R C 0.745 177.208 176.300 0.273 0.000 1.121 216 R CA 0.389 56.602 56.100 0.188 0.000 1.129 216 R CB -1.531 28.957 30.300 0.313 0.000 0.905 216 R HN 0.730 nan 8.270 nan 0.000 0.477 217 S N -2.388 113.425 115.700 0.189 0.000 2.745 217 S HA 0.757 5.228 4.470 0.002 0.000 0.306 217 S C -0.310 174.306 174.600 0.026 0.000 1.137 217 S CA -0.488 57.811 58.200 0.164 0.000 0.900 217 S CB 1.757 65.026 63.200 0.115 0.000 1.176 217 S HN 0.421 nan 8.310 nan 0.000 0.520 218 H N -1.440 117.629 119.070 -0.002 0.000 2.856 218 H HA 0.883 5.441 4.556 0.002 0.000 0.355 218 H C -0.554 174.737 175.328 -0.061 0.000 1.079 218 H CA -0.859 55.160 56.048 -0.047 0.000 1.240 218 H CB 1.048 30.773 29.762 -0.061 0.000 1.701 218 H HN 1.306 nan 8.280 nan 0.000 0.527 219 A N 2.093 124.872 122.820 -0.069 0.000 2.288 219 A HA 0.669 4.990 4.320 0.002 0.000 0.320 219 A C -0.478 177.122 177.584 0.027 0.000 1.217 219 A CA -0.471 51.521 52.037 -0.075 0.000 0.840 219 A CB 0.484 19.385 19.000 -0.164 0.000 1.179 219 A HN 0.949 nan 8.150 nan 0.000 0.504 220 V N 2.853 122.803 119.914 0.060 0.000 2.370 220 V HA 0.344 4.465 4.120 0.002 0.000 0.283 220 V C -0.814 175.459 176.094 0.298 0.000 1.023 220 V CA -0.165 62.193 62.300 0.097 0.000 0.857 220 V CB 0.908 32.727 31.823 -0.007 0.000 0.985 220 V HN 0.763 nan 8.190 nan 0.000 0.443 221 F N 6.586 126.624 119.950 0.147 0.000 2.311 221 F HA 0.545 5.074 4.527 0.004 0.000 0.371 221 F C 0.220 176.001 175.800 -0.032 0.000 1.083 221 F CA -0.841 57.177 58.000 0.030 0.000 1.113 221 F CB 0.613 39.476 39.000 -0.227 0.000 1.349 221 F HN 0.678 nan 8.300 nan 0.000 0.470 222 N N 6.128 124.669 118.700 -0.266 0.000 2.405 222 N HA 0.504 5.245 4.740 0.002 0.000 0.299 222 N C -1.623 173.709 175.510 -0.297 0.000 1.075 222 N CA -0.710 52.237 53.050 -0.172 0.000 0.884 222 N CB 2.090 40.529 38.487 -0.081 0.000 1.194 222 N HN 0.397 nan 8.380 nan 0.000 0.491 223 I N 1.249 121.738 120.570 -0.136 0.000 2.689 223 I HA 0.444 4.616 4.170 0.002 0.000 0.299 223 I C -1.431 174.674 176.117 -0.020 0.000 1.059 223 I CA -1.243 59.995 61.300 -0.103 0.000 1.055 223 I CB 1.910 39.894 38.000 -0.027 0.000 1.243 223 I HN 0.557 nan 8.210 nan 0.000 0.425 224 I N 7.732 128.301 120.570 -0.002 0.000 2.412 224 I HA 0.172 4.344 4.170 0.002 0.000 0.279 224 I C -0.432 175.732 176.117 0.079 0.000 1.063 224 I CA -0.615 60.700 61.300 0.025 0.000 1.193 224 I CB 0.153 38.149 38.000 -0.008 0.000 1.370 224 I HN 0.278 nan 8.210 nan 0.000 0.479 225 F N 6.077 125.951 119.950 -0.126 0.000 2.438 225 F HA 0.356 4.884 4.527 0.003 0.000 0.360 225 F C 0.602 176.273 175.800 -0.216 0.000 1.118 225 F CA -0.497 57.376 58.000 -0.212 0.000 1.164 225 F CB 0.561 39.379 39.000 -0.303 0.000 1.131 225 F HN 0.411 nan 8.300 nan 0.000 0.527 226 T N 4.165 118.449 114.554 -0.451 0.000 2.771 226 T HA 0.463 4.814 4.350 0.002 0.000 0.281 226 T C -0.559 173.802 174.700 -0.565 0.000 0.982 226 T CA -0.912 60.959 62.100 -0.381 0.000 0.978 226 T CB 1.367 70.135 68.868 -0.167 0.000 0.930 226 T HN 0.586 nan 8.240 nan 0.000 0.447 227 Q N 2.044 121.586 119.800 -0.429 0.000 2.333 227 Q HA 0.382 4.723 4.340 0.002 0.000 0.265 227 Q C -0.765 175.240 176.000 0.009 0.000 0.989 227 Q CA -0.746 54.952 55.803 -0.175 0.000 0.842 227 Q CB 2.277 30.847 28.738 -0.280 0.000 1.262 227 Q HN 0.587 nan 8.270 nan 0.000 0.451 228 K N 1.904 122.351 120.400 0.078 0.000 2.449 228 K HA 0.521 4.843 4.320 0.002 0.000 0.257 228 K C -0.173 176.422 176.600 -0.007 0.000 0.989 228 K CA -0.384 55.903 56.287 0.000 0.000 0.916 228 K CB 1.130 33.609 32.500 -0.035 0.000 1.136 228 K HN 0.491 nan 8.250 nan 0.000 0.439 229 R N 1.911 122.426 120.500 0.026 0.000 2.404 229 R HA 0.246 4.587 4.340 0.002 0.000 0.291 229 R C -0.961 175.397 176.300 0.097 0.000 1.025 229 R CA -0.485 55.642 56.100 0.046 0.000 0.991 229 R CB 0.317 30.646 30.300 0.049 0.000 1.053 229 R HN 0.745 nan 8.270 nan 0.000 0.479 230 H N 0.641 119.693 119.070 -0.029 0.000 2.517 230 H HA 0.287 4.845 4.556 0.002 0.000 0.317 230 H C 1.294 176.613 175.328 -0.015 0.000 1.080 230 H CA 0.443 56.476 56.048 -0.026 0.000 1.301 230 H CB 1.553 31.296 29.762 -0.031 0.000 1.425 230 H HN 0.937 nan 8.280 nan 0.000 0.471 231 D N 3.475 123.780 120.400 -0.157 0.000 2.106 231 D HA -0.169 4.472 4.640 0.002 0.000 0.191 231 D C 1.452 177.640 176.300 -0.185 0.000 0.997 231 D CA 2.003 55.910 54.000 -0.156 0.000 0.834 231 D CB -0.449 40.268 40.800 -0.138 0.000 0.956 231 D HN 0.889 nan 8.370 nan 0.000 0.448 232 A N -3.029 119.596 122.820 -0.325 0.000 2.899 232 A HA 0.263 4.584 4.320 0.002 0.000 0.257 232 A C 0.757 178.266 177.584 -0.126 0.000 1.335 232 A CA 2.639 54.553 52.037 -0.204 0.000 0.924 232 A CB -2.256 16.680 19.000 -0.107 0.000 1.105 232 A HN 2.049 nan 8.150 nan 0.000 0.765 233 E N -1.485 118.637 120.200 -0.130 0.000 2.551 233 E HA 0.604 4.956 4.350 0.002 0.000 0.321 233 E C 0.432 176.984 176.600 -0.081 0.000 0.975 233 E CA 0.724 57.076 56.400 -0.079 0.000 0.784 233 E CB -0.137 29.530 29.700 -0.055 0.000 1.493 233 E HN 2.088 nan 8.360 nan 0.000 0.385 234 T N 2.644 117.155 114.554 -0.072 0.000 2.109 234 T HA -0.187 4.164 4.350 0.002 0.000 0.561 234 T C 0.203 174.858 174.700 -0.075 0.000 0.876 234 T CA 0.941 63.007 62.100 -0.056 0.000 2.982 234 T CB -1.829 67.018 68.868 -0.035 0.000 1.780 234 T HN 0.853 nan 8.240 nan 0.000 0.436 235 N N 2.982 121.629 118.700 -0.087 0.000 2.030 235 N HA 0.033 4.774 4.740 0.002 0.000 0.292 235 N C 0.174 175.668 175.510 -0.026 0.000 1.315 235 N CA 0.847 53.845 53.050 -0.086 0.000 0.810 235 N CB 0.166 38.663 38.487 0.016 0.000 1.048 235 N HN 0.669 nan 8.380 nan 0.000 0.492 236 I N 2.039 122.601 120.570 -0.013 0.000 2.552 236 I HA -0.066 4.106 4.170 0.002 0.000 0.253 236 I C -0.514 175.633 176.117 0.050 0.000 1.386 236 I CA -0.196 61.115 61.300 0.019 0.000 1.057 236 I CB 0.649 38.644 38.000 -0.008 0.000 1.451 236 I HN 0.373 nan 8.210 nan 0.000 0.483 237 T N 2.819 117.433 114.554 0.101 0.000 2.946 237 T HA 0.011 4.363 4.350 0.002 0.000 0.312 237 T C 0.255 174.977 174.700 0.036 0.000 1.066 237 T CA 0.661 62.815 62.100 0.090 0.000 1.138 237 T CB 0.598 69.499 68.868 0.054 0.000 1.014 237 T HN 0.545 nan 8.240 nan 0.000 0.544 238 T N 2.854 117.423 114.554 0.025 0.000 2.864 238 T HA 0.324 4.675 4.350 0.002 0.000 0.299 238 T C -0.614 174.079 174.700 -0.011 0.000 1.011 238 T CA -0.924 61.179 62.100 0.004 0.000 0.975 238 T CB 0.459 69.329 68.868 0.004 0.000 0.962 238 T HN 0.465 nan 8.240 nan 0.000 0.448 239 E N 3.570 123.756 120.200 -0.023 0.000 2.292 239 E HA 0.194 4.545 4.350 0.002 0.000 0.265 239 E C -0.092 176.473 176.600 -0.059 0.000 1.093 239 E CA 0.227 56.601 56.400 -0.042 0.000 0.922 239 E CB 0.391 30.066 29.700 -0.043 0.000 1.001 239 E HN 0.424 nan 8.360 nan 0.000 0.444 240 K N 3.442 123.793 120.400 -0.081 0.000 2.579 240 K HA 0.296 4.617 4.320 0.002 0.000 0.225 240 K C -1.159 175.345 176.600 -0.160 0.000 0.992 240 K CA -0.484 55.740 56.287 -0.105 0.000 1.018 240 K CB 0.595 33.042 32.500 -0.087 0.000 1.249 240 K HN 0.264 nan 8.250 nan 0.000 0.489 241 V N 1.630 121.464 119.914 -0.134 0.000 2.863 241 V HA 0.488 4.609 4.120 0.002 0.000 0.307 241 V C -0.073 175.968 176.094 -0.088 0.000 1.061 241 V CA -0.659 61.561 62.300 -0.133 0.000 1.024 241 V CB 1.757 33.524 31.823 -0.094 0.000 1.049 241 V HN 0.732 nan 8.190 nan 0.000 0.471 242 S N 1.861 117.540 115.700 -0.034 0.000 2.546 242 S HA 0.611 5.083 4.470 0.002 0.000 0.274 242 S C -1.280 173.349 174.600 0.048 0.000 1.121 242 S CA -1.079 57.137 58.200 0.027 0.000 0.887 242 S CB 1.882 65.141 63.200 0.097 0.000 1.094 242 S HN 0.678 nan 8.310 nan 0.000 0.474 243 K N 2.003 122.432 120.400 0.048 0.000 2.274 243 K HA 0.570 4.891 4.320 0.002 0.000 0.262 243 K C -1.080 175.554 176.600 0.056 0.000 0.961 243 K CA -0.329 55.984 56.287 0.044 0.000 0.833 243 K CB 1.208 33.731 32.500 0.038 0.000 1.102 243 K HN 0.589 nan 8.250 nan 0.000 0.436 244 I N 1.876 122.473 120.570 0.045 0.000 2.405 244 I HA 0.139 4.311 4.170 0.002 0.000 0.280 244 I C -0.546 175.609 176.117 0.063 0.000 1.027 244 I CA -0.433 60.899 61.300 0.053 0.000 1.161 244 I CB 1.462 39.483 38.000 0.036 0.000 1.300 244 I HN 0.357 nan 8.210 nan 0.000 0.463 245 S N 7.038 122.786 115.700 0.080 0.000 2.456 245 S HA 0.621 5.092 4.470 0.002 0.000 0.316 245 S C -0.588 174.070 174.600 0.098 0.000 1.089 245 S CA -0.554 57.693 58.200 0.077 0.000 1.101 245 S CB 1.337 64.575 63.200 0.063 0.000 0.995 245 S HN 0.227 nan 8.310 nan 0.000 0.468 246 L N 4.046 125.330 121.223 0.101 0.000 2.356 246 L HA 0.676 5.018 4.340 0.002 0.000 0.277 246 L C -0.227 176.652 176.870 0.015 0.000 0.996 246 L CA -0.531 54.361 54.840 0.087 0.000 0.822 246 L CB 1.311 43.437 42.059 0.111 0.000 1.256 246 L HN 0.406 nan 8.230 nan 0.000 0.413 247 V N 1.911 121.743 119.914 -0.136 0.000 3.074 247 V HA 0.624 4.745 4.120 0.002 0.000 0.314 247 V C -0.876 175.156 176.094 -0.104 0.000 1.117 247 V CA -0.796 61.370 62.300 -0.223 0.000 1.014 247 V CB 2.690 34.128 31.823 -0.641 0.000 1.057 247 V HN 0.756 nan 8.190 nan 0.000 0.438 248 D N 2.353 122.709 120.400 -0.073 0.000 2.613 248 D HA 0.303 4.944 4.640 0.002 0.000 0.312 248 D C -0.141 176.121 176.300 -0.064 0.000 1.202 248 D CA -0.370 53.614 54.000 -0.026 0.000 0.825 248 D CB 0.930 41.733 40.800 0.006 0.000 1.113 248 D HN 0.451 nan 8.370 nan 0.000 0.502 249 L N -1.199 119.969 121.223 -0.092 0.000 2.489 249 L HA 0.455 4.797 4.340 0.002 0.000 0.285 249 L C 0.974 177.758 176.870 -0.143 0.000 1.259 249 L CA -0.577 54.195 54.840 -0.114 0.000 0.828 249 L CB 0.119 42.122 42.059 -0.093 0.000 1.094 249 L HN 0.140 nan 8.230 nan 0.000 0.524 250 A N 0.371 123.105 122.820 -0.143 0.000 2.297 250 A HA 0.625 4.946 4.320 0.002 0.000 0.279 250 A C 0.569 178.006 177.584 -0.246 0.000 1.219 250 A CA 0.369 52.326 52.037 -0.135 0.000 0.827 250 A CB -0.766 18.182 19.000 -0.086 0.000 1.129 250 A HN 1.272 nan 8.150 nan 0.000 0.511 251 G N -2.497 106.205 108.800 -0.164 0.000 2.608 251 G HA2 0.596 4.557 3.960 0.002 0.000 0.291 251 G HA3 0.596 4.557 3.960 0.002 0.000 0.291 251 G C -0.255 174.629 174.900 -0.027 0.000 1.425 251 G CA 0.550 45.561 45.100 -0.149 0.000 0.787 251 G HN 2.221 nan 8.290 nan 0.000 0.484 252 S N -0.811 114.920 115.700 0.053 0.000 3.564 252 S HA -0.130 4.341 4.470 0.002 0.000 0.823 252 S C 0.152 174.777 174.600 0.042 0.000 1.040 252 S CA 1.629 59.866 58.200 0.062 0.000 1.205 252 S CB -0.498 62.727 63.200 0.042 0.000 1.330 252 S HN 0.848 nan 8.310 nan 0.000 0.379 268 G N 1.544 110.354 108.800 0.017 0.000 3.455 268 G HA2 0.411 4.373 3.960 0.002 0.000 0.250 268 G HA3 0.411 4.373 3.960 0.002 0.000 0.250 268 G C 0.229 175.137 174.900 0.013 0.000 1.071 268 G CA 0.411 45.521 45.100 0.017 0.000 1.812 268 G HN 0.197 nan 8.290 nan 0.000 0.643 269 A N 1.500 124.328 122.820 0.013 0.000 2.476 269 A HA 0.493 4.814 4.320 0.002 0.000 0.275 269 A C 0.695 178.285 177.584 0.011 0.000 1.133 269 A CA -0.011 52.033 52.037 0.011 0.000 0.797 269 A CB -0.472 18.535 19.000 0.013 0.000 1.081 269 A HN 0.790 nan 8.150 nan 0.000 0.510 270 N N 0.101 118.804 118.700 0.005 0.000 4.268 270 N HA -0.106 4.635 4.740 0.002 0.000 0.332 270 N C -0.649 174.855 175.510 -0.010 0.000 2.196 270 N CA 0.570 53.618 53.050 -0.003 0.000 2.816 270 N CB -0.136 38.355 38.487 0.006 0.000 0.347 270 N HN 0.825 nan 8.380 nan 0.000 0.618 271 I N -1.021 119.535 120.570 -0.024 0.000 3.567 271 I HA 0.773 4.945 4.170 0.002 0.000 0.302 271 I C -0.605 175.480 176.117 -0.054 0.000 1.158 271 I CA -0.394 60.889 61.300 -0.028 0.000 1.027 271 I CB 1.962 39.951 38.000 -0.019 0.000 1.363 271 I HN 0.794 nan 8.210 nan 0.000 0.480 272 N N -0.583 118.087 118.700 -0.050 0.000 6.616 272 N HA 0.022 4.763 4.740 0.002 0.000 0.126 272 N C 0.341 175.825 175.510 -0.044 0.000 0.957 272 N CA 0.470 53.479 53.050 -0.068 0.000 1.057 272 N CB 1.118 39.529 38.487 -0.127 0.000 1.484 272 N HN 0.923 nan 8.380 nan 0.000 0.901 273 K N 1.084 121.464 120.400 -0.032 0.000 2.066 273 K HA -0.305 4.016 4.320 0.002 0.000 0.221 273 K C 1.763 178.362 176.600 -0.002 0.000 1.056 273 K CA 3.147 59.431 56.287 -0.006 0.000 0.950 273 K CB -1.412 31.092 32.500 0.008 0.000 0.726 273 K HN 0.679 nan 8.250 nan 0.000 0.456 274 S N 0.422 116.112 115.700 -0.016 0.000 2.337 274 S HA -0.313 4.159 4.470 0.002 0.000 0.399 274 S C 1.826 176.428 174.600 0.003 0.000 1.134 274 S CA 2.212 60.405 58.200 -0.012 0.000 2.090 274 S CB -0.811 62.367 63.200 -0.037 0.000 1.665 274 S HN 0.495 nan 8.310 nan 0.000 0.502 275 L N 1.343 122.560 121.223 -0.011 0.000 1.910 275 L HA -0.131 4.211 4.340 0.002 0.000 0.221 275 L C 2.851 179.739 176.870 0.031 0.000 1.084 275 L CA 2.719 57.560 54.840 0.001 0.000 0.779 275 L CB -2.929 39.128 42.059 -0.003 0.000 0.888 275 L HN 0.665 nan 8.230 nan 0.000 0.432 276 T N -1.893 112.674 114.554 0.022 0.000 2.572 276 T HA -0.382 3.969 4.350 0.002 0.000 0.258 276 T C 1.835 176.556 174.700 0.036 0.000 1.154 276 T CA 2.612 64.724 62.100 0.021 0.000 1.157 276 T CB -1.398 67.477 68.868 0.012 0.000 0.856 276 T HN 0.288 nan 8.240 nan 0.000 0.443 277 T N 1.644 116.225 114.554 0.045 0.000 2.602 277 T HA -0.185 4.167 4.350 0.002 0.000 0.264 277 T C 1.763 176.512 174.700 0.080 0.000 1.085 277 T CA 1.839 63.980 62.100 0.069 0.000 1.164 277 T CB -0.577 68.342 68.868 0.085 0.000 0.860 277 T HN 0.279 nan 8.240 nan 0.000 0.442 278 L N 0.805 122.082 121.223 0.090 0.000 2.072 278 L HA 0.072 4.414 4.340 0.002 0.000 0.205 278 L C 2.773 179.693 176.870 0.084 0.000 1.079 278 L CA 2.249 57.157 54.840 0.112 0.000 0.752 278 L CB -1.713 40.435 42.059 0.149 0.000 0.906 278 L HN 0.468 nan 8.230 nan 0.000 0.436 279 G N -0.110 108.731 108.800 0.067 0.000 2.549 279 G HA2 -0.297 3.664 3.960 0.002 0.000 0.222 279 G HA3 -0.297 3.664 3.960 0.002 0.000 0.222 279 G C 1.685 176.578 174.900 -0.011 0.000 1.100 279 G CA 0.877 45.990 45.100 0.022 0.000 0.739 279 G HN 0.443 nan 8.290 nan 0.000 0.577 280 K N -0.423 119.985 120.400 0.015 0.000 2.128 280 K HA 0.171 4.492 4.320 0.002 0.000 0.202 280 K C 2.482 179.092 176.600 0.017 0.000 1.050 280 K CA 0.588 56.880 56.287 0.009 0.000 0.966 280 K CB -0.355 32.158 32.500 0.022 0.000 0.759 280 K HN 0.143 nan 8.250 nan 0.000 0.454 281 V N 3.773 123.711 119.914 0.040 0.000 2.255 281 V HA -0.243 3.879 4.120 0.002 0.000 0.247 281 V C 2.158 178.263 176.094 0.019 0.000 1.051 281 V CA 1.843 64.169 62.300 0.042 0.000 1.018 281 V CB -0.468 31.391 31.823 0.060 0.000 0.641 281 V HN 0.329 nan 8.190 nan 0.000 0.445 282 I N 1.554 122.133 120.570 0.015 0.000 2.248 282 I HA -0.196 3.975 4.170 0.002 0.000 0.248 282 I C 2.622 178.758 176.117 0.031 0.000 1.107 282 I CA 2.412 63.721 61.300 0.014 0.000 1.373 282 I CB -2.363 35.649 38.000 0.021 0.000 1.055 282 I HN 0.598 nan 8.210 nan 0.000 0.418 283 S N 1.785 117.498 115.700 0.022 0.000 2.423 283 S HA 0.054 4.526 4.470 0.002 0.000 0.231 283 S C 2.153 176.773 174.600 0.032 0.000 1.014 283 S CA 0.748 58.971 58.200 0.039 0.000 0.965 283 S CB -0.523 62.685 63.200 0.015 0.000 0.785 283 S HN 0.631 nan 8.310 nan 0.000 0.495 284 A N 3.478 126.306 122.820 0.013 0.000 1.823 284 A HA 0.218 4.540 4.320 0.002 0.000 0.214 284 A C 2.303 179.888 177.584 0.001 0.000 1.225 284 A CA 1.173 53.207 52.037 -0.005 0.000 0.604 284 A CB -1.200 17.783 19.000 -0.030 0.000 0.878 284 A HN 0.818 nan 8.150 nan 0.000 0.450 285 L N -1.891 119.332 121.223 -0.000 0.000 2.351 285 L HA 0.048 4.389 4.340 0.002 0.000 0.220 285 L C 1.199 178.075 176.870 0.009 0.000 1.127 285 L CA 1.231 56.069 54.840 -0.003 0.000 0.786 285 L CB -0.446 41.602 42.059 -0.018 0.000 0.914 285 L HN 0.264 nan 8.230 nan 0.000 0.443 286 A N 1.056 123.890 122.820 0.024 0.000 3.000 286 A HA 0.528 4.849 4.320 0.002 0.000 0.315 286 A C -0.105 177.506 177.584 0.044 0.000 1.434 286 A CA -0.067 51.995 52.037 0.041 0.000 1.108 286 A CB -0.197 18.845 19.000 0.070 0.000 1.171 286 A HN 0.523 nan 8.150 nan 0.000 0.524 287 E N 2.035 122.255 120.200 0.034 0.000 2.503 287 E HA 0.092 4.443 4.350 0.002 0.000 0.304 287 E C -0.241 176.377 176.600 0.031 0.000 1.096 287 E CA -0.072 56.349 56.400 0.036 0.000 0.621 287 E CB -0.461 29.263 29.700 0.039 0.000 1.270 287 E HN 0.385 nan 8.360 nan 0.000 0.404 288 M N -0.183 119.434 119.600 0.028 0.000 3.127 288 M HA 0.412 4.894 4.480 0.002 0.000 0.228 288 M C -0.167 176.148 176.300 0.025 0.000 1.558 288 M CA 0.181 55.496 55.300 0.025 0.000 1.349 288 M CB -1.106 31.506 32.600 0.019 0.000 1.098 288 M HN 0.264 nan 8.290 nan 0.000 0.582 289 D N 1.760 122.173 120.400 0.022 0.000 10.993 289 D HA -0.126 4.515 4.640 0.002 0.000 0.355 289 D C -0.434 175.876 176.300 0.018 0.000 3.109 289 D CA 1.262 55.274 54.000 0.020 0.000 2.648 289 D CB -0.258 40.556 40.800 0.023 0.000 1.149 289 D HN 0.526 nan 8.370 nan 0.000 0.930 290 S N 0.719 116.428 115.700 0.014 0.000 3.488 290 S HA 0.157 4.628 4.470 0.002 0.000 0.492 290 S C 1.221 175.828 174.600 0.012 0.000 0.779 290 S CA 1.572 59.779 58.200 0.012 0.000 1.378 290 S CB -1.258 61.950 63.200 0.013 0.000 0.924 290 S HN 1.778 nan 8.310 nan 0.000 0.719 291 G N 3.300 112.106 108.800 0.010 0.000 2.675 291 G HA2 -0.336 3.625 3.960 0.002 0.000 0.312 291 G HA3 -0.336 3.625 3.960 0.002 0.000 0.312 291 G C -0.915 173.991 174.900 0.010 0.000 1.186 291 G CA 0.291 45.396 45.100 0.009 0.000 0.965 291 G HN 0.991 nan 8.290 nan 0.000 0.548 303 F N 0.347 120.284 119.950 -0.023 0.000 2.678 303 F HA 0.408 4.937 4.527 0.003 0.000 0.305 303 F C 1.226 176.957 175.800 -0.115 0.000 1.090 303 F CA 0.264 58.230 58.000 -0.057 0.000 1.272 303 F CB -0.193 38.768 39.000 -0.065 0.000 1.060 303 F HN 1.065 nan 8.300 nan 0.000 0.576 304 I N 0.082 120.128 120.570 -0.874 0.000 6.173 304 I HA -0.177 3.995 4.170 0.002 0.000 0.126 304 I C -3.150 172.312 176.117 -1.092 0.000 1.365 304 I CA -0.135 60.714 61.300 -0.751 0.000 2.531 304 I CB -0.985 36.915 38.000 -0.167 0.000 2.545 304 I HN 0.222 nan 8.210 nan 0.000 0.297 305 P HA 0.428 nan 4.420 nan 0.000 0.235 305 P C -0.683 176.439 177.300 -0.297 0.000 1.706 305 P CA -0.119 62.662 63.100 -0.531 0.000 1.212 305 P CB 0.069 31.591 31.700 -0.296 0.000 1.520 306 Y N 0.442 120.630 120.300 -0.187 0.000 2.563 306 Y HA 0.406 4.957 4.550 0.003 0.000 0.250 306 Y C 1.896 177.678 175.900 -0.197 0.000 1.126 306 Y CA -0.606 57.408 58.100 -0.144 0.000 1.231 306 Y CB -0.365 38.029 38.460 -0.110 0.000 1.288 306 Y HN -0.078 nan 8.280 nan 0.000 0.537 307 R N 1.557 121.866 120.500 -0.318 0.000 2.075 307 R HA -0.094 4.247 4.340 0.002 0.000 0.232 307 R C 0.660 176.915 176.300 -0.076 0.000 1.126 307 R CA 1.538 57.329 56.100 -0.515 0.000 0.963 307 R CB -0.646 29.269 30.300 -0.643 0.000 0.858 307 R HN 0.574 nan 8.270 nan 0.000 0.435 308 D N 0.430 120.794 120.400 -0.061 0.000 2.411 308 D HA -0.079 4.562 4.640 0.002 0.000 0.226 308 D C -0.010 176.335 176.300 0.075 0.000 0.988 308 D CA 0.439 54.452 54.000 0.022 0.000 0.938 308 D CB -0.214 40.587 40.800 0.002 0.000 0.883 308 D HN 0.085 nan 8.370 nan 0.000 0.525 309 S N -0.569 115.200 115.700 0.115 0.000 2.216 309 S HA 0.261 4.732 4.470 0.002 0.000 0.156 309 S C 0.840 175.592 174.600 0.253 0.000 1.665 309 S CA -0.561 57.736 58.200 0.160 0.000 1.262 309 S CB 0.926 64.215 63.200 0.147 0.000 1.207 309 S HN -0.003 nan 8.310 nan 0.000 0.427 310 V N 2.727 122.815 119.914 0.291 0.000 2.311 310 V HA -0.281 3.840 4.120 0.002 0.000 0.259 310 V C 1.889 178.153 176.094 0.283 0.000 1.086 310 V CA 2.778 65.288 62.300 0.350 0.000 1.078 310 V CB -0.566 31.365 31.823 0.180 0.000 0.668 310 V HN 0.768 nan 8.190 nan 0.000 0.452 311 L N 1.242 122.579 121.223 0.190 0.000 2.027 311 L HA -0.087 4.255 4.340 0.002 0.000 0.206 311 L C 2.817 179.802 176.870 0.191 0.000 1.074 311 L CA 3.150 58.078 54.840 0.147 0.000 0.745 311 L CB -1.478 40.648 42.059 0.113 0.000 0.898 311 L HN 0.727 nan 8.230 nan 0.000 0.433 312 T N -3.918 110.762 114.554 0.210 0.000 2.833 312 T HA -0.245 4.106 4.350 0.002 0.000 0.269 312 T C 1.750 176.557 174.700 0.178 0.000 1.054 312 T CA 0.939 63.132 62.100 0.155 0.000 1.135 312 T CB -1.022 67.921 68.868 0.125 0.000 0.869 312 T HN 0.504 nan 8.240 nan 0.000 0.466 313 W N 2.969 124.332 121.300 0.104 0.000 2.248 313 W HA -0.221 4.441 4.660 0.002 0.000 0.328 313 W C 2.908 179.465 176.519 0.064 0.000 1.251 313 W CA 2.254 59.673 57.345 0.123 0.000 1.178 313 W CB -1.279 28.247 29.460 0.110 0.000 1.167 313 W HN 0.375 nan 8.180 nan 0.000 0.460 314 L N 1.407 122.849 121.223 0.367 0.000 2.230 314 L HA -0.217 4.124 4.340 0.002 0.000 0.223 314 L C 1.240 178.207 176.870 0.161 0.000 1.091 314 L CA 2.646 57.596 54.840 0.184 0.000 0.807 314 L CB -2.240 39.873 42.059 0.089 0.000 0.896 314 L HN 0.199 nan 8.230 nan 0.000 0.445 315 L N -2.477 118.828 121.223 0.137 0.000 2.366 315 L HA 0.550 4.891 4.340 0.002 0.000 0.266 315 L C 0.832 177.675 176.870 -0.045 0.000 1.010 315 L CA -0.595 54.290 54.840 0.075 0.000 0.879 315 L CB 0.396 42.521 42.059 0.110 0.000 1.228 315 L HN 0.384 nan 8.230 nan 0.000 0.439 316 R N 2.387 122.870 120.500 -0.027 0.000 2.150 316 R HA -0.062 4.279 4.340 0.002 0.000 0.197 316 R C 1.399 177.595 176.300 -0.173 0.000 1.084 316 R CA 1.746 57.770 56.100 -0.127 0.000 0.998 316 R CB 0.013 30.343 30.300 0.050 0.000 0.737 316 R HN 0.743 nan 8.270 nan 0.000 0.503 317 E N 0.507 120.683 120.200 -0.039 0.000 2.085 317 E HA -0.222 4.129 4.350 0.002 0.000 0.194 317 E C 1.517 178.106 176.600 -0.017 0.000 0.994 317 E CA 2.006 58.399 56.400 -0.012 0.000 0.801 317 E CB -0.333 29.389 29.700 0.036 0.000 0.743 317 E HN 0.648 nan 8.360 nan 0.000 0.453 318 N N -0.318 118.382 118.700 0.001 0.000 2.513 318 N HA -0.164 4.577 4.740 0.002 0.000 0.187 318 N C 1.336 176.841 175.510 -0.009 0.000 1.056 318 N CA 0.839 53.904 53.050 0.026 0.000 0.907 318 N CB 0.124 38.649 38.487 0.065 0.000 0.954 318 N HN 0.104 nan 8.380 nan 0.000 0.445 319 L N -1.325 119.850 121.223 -0.081 0.000 2.730 319 L HA 0.355 4.696 4.340 0.002 0.000 0.236 319 L C 0.724 177.499 176.870 -0.157 0.000 1.061 319 L CA 0.544 55.307 54.840 -0.127 0.000 0.898 319 L CB -0.204 41.761 42.059 -0.156 0.000 1.270 319 L HN 0.320 nan 8.230 nan 0.000 0.500 320 G N 0.160 108.835 108.800 -0.208 0.000 2.800 320 G HA2 0.475 4.436 3.960 0.002 0.000 0.340 320 G HA3 0.475 4.436 3.960 0.002 0.000 0.340 320 G C 0.366 175.259 174.900 -0.012 0.000 1.089 320 G CA 0.243 45.290 45.100 -0.089 0.000 1.144 320 G HN 0.358 nan 8.290 nan 0.000 0.461 321 G N 2.613 111.410 108.800 -0.005 0.000 2.870 321 G HA2 0.094 4.056 3.960 0.002 0.000 0.685 321 G HA3 0.094 4.056 3.960 0.002 0.000 0.685 321 G C 0.033 174.941 174.900 0.013 0.000 1.556 321 G CA -0.255 44.850 45.100 0.008 0.000 1.042 321 G HN 1.856 nan 8.290 nan 0.000 0.592 322 N N -1.538 117.171 118.700 0.015 0.000 4.597 322 N HA 0.373 5.114 4.740 0.002 0.000 0.340 322 N C 0.531 176.069 175.510 0.047 0.000 1.631 322 N CA 2.617 55.689 53.050 0.037 0.000 2.984 322 N CB -1.001 37.528 38.487 0.070 0.000 0.381 322 N HN 2.779 nan 8.380 nan 0.000 0.849 323 S N -2.549 113.201 115.700 0.084 0.000 3.598 323 S HA 0.342 4.813 4.470 0.002 0.000 0.602 323 S C 0.718 175.362 174.600 0.074 0.000 0.614 323 S CA 1.495 59.763 58.200 0.112 0.000 1.417 323 S CB -1.711 61.551 63.200 0.104 0.000 0.922 323 S HN 1.715 nan 8.310 nan 0.000 0.924 324 R N 0.901 121.456 120.500 0.091 0.000 2.919 324 R HA 0.707 5.049 4.340 0.002 0.000 0.271 324 R C 0.692 177.027 176.300 0.058 0.000 0.995 324 R CA 1.114 57.263 56.100 0.082 0.000 1.158 324 R CB -0.304 30.109 30.300 0.188 0.000 1.071 324 R HN 1.957 nan 8.270 nan 0.000 0.476 325 T N -0.847 113.715 114.554 0.013 0.000 3.159 325 T HA 0.654 5.005 4.350 0.002 0.000 0.343 325 T C -1.122 173.539 174.700 -0.065 0.000 1.364 325 T CA 0.080 62.163 62.100 -0.028 0.000 1.102 325 T CB 1.711 70.534 68.868 -0.074 0.000 1.263 325 T HN 1.391 nan 8.240 nan 0.000 0.477 326 A N 2.450 125.228 122.820 -0.070 0.000 2.423 326 A HA 0.988 5.310 4.320 0.002 0.000 0.304 326 A C -1.161 176.372 177.584 -0.085 0.000 1.104 326 A CA -0.783 51.199 52.037 -0.092 0.000 0.757 326 A CB 1.743 20.677 19.000 -0.111 0.000 1.313 326 A HN 0.655 nan 8.150 nan 0.000 0.423 327 M N 0.297 119.841 119.600 -0.093 0.000 2.658 327 M HA 0.703 5.185 4.480 0.002 0.000 0.295 327 M C -1.443 174.842 176.300 -0.025 0.000 1.248 327 M CA -1.094 54.172 55.300 -0.057 0.000 0.843 327 M CB 2.281 34.814 32.600 -0.111 0.000 1.749 327 M HN 0.430 nan 8.290 nan 0.000 0.464 328 V N 1.754 121.688 119.914 0.032 0.000 2.612 328 V HA 0.876 4.997 4.120 0.002 0.000 0.301 328 V C -0.978 175.151 176.094 0.059 0.000 1.059 328 V CA -0.995 61.335 62.300 0.051 0.000 0.886 328 V CB 1.517 33.387 31.823 0.080 0.000 1.007 328 V HN 0.951 nan 8.190 nan 0.000 0.426 329 A N 3.716 126.538 122.820 0.004 0.000 2.337 329 A HA 0.982 5.303 4.320 0.002 0.000 0.329 329 A C -0.083 177.509 177.584 0.013 0.000 1.146 329 A CA -0.277 51.761 52.037 0.001 0.000 0.800 329 A CB 1.576 20.493 19.000 -0.138 0.000 1.220 329 A HN 1.428 nan 8.150 nan 0.000 0.472 330 A N 2.402 125.241 122.820 0.031 0.000 2.318 330 A HA 0.717 5.038 4.320 0.002 0.000 0.317 330 A C -0.380 177.187 177.584 -0.028 0.000 1.159 330 A CA -0.449 51.586 52.037 -0.004 0.000 0.799 330 A CB 0.325 19.326 19.000 0.003 0.000 1.194 330 A HN 0.865 nan 8.150 nan 0.000 0.479 331 L N 0.893 122.070 121.223 -0.076 0.000 2.298 331 L HA 0.794 5.135 4.340 0.002 0.000 0.268 331 L C 0.485 177.263 176.870 -0.153 0.000 1.010 331 L CA -0.844 53.940 54.840 -0.093 0.000 0.812 331 L CB 1.774 43.775 42.059 -0.096 0.000 1.331 331 L HN 0.566 nan 8.230 nan 0.000 0.450 332 S N -0.522 115.095 115.700 -0.139 0.000 2.640 332 S HA 0.427 4.898 4.470 0.002 0.000 0.320 332 S C -2.031 172.444 174.600 -0.209 0.000 1.097 332 S CA -1.438 56.657 58.200 -0.174 0.000 1.092 332 S CB 1.371 64.532 63.200 -0.064 0.000 0.988 332 S HN 0.349 nan 8.310 nan 0.000 0.470 333 P HA -0.062 nan 4.420 nan 0.000 0.221 333 P C 0.158 177.480 177.300 0.037 0.000 1.141 333 P CA 0.831 63.640 63.100 -0.485 0.000 0.794 333 P CB -0.026 30.864 31.700 -1.350 0.000 0.764 334 A N 0.752 123.690 122.820 0.195 0.000 2.511 334 A HA 0.008 4.329 4.320 0.002 0.000 0.242 334 A C 1.288 178.967 177.584 0.157 0.000 1.069 334 A CA 0.129 52.359 52.037 0.321 0.000 0.763 334 A CB 0.053 19.201 19.000 0.246 0.000 1.001 334 A HN 0.147 nan 8.150 nan 0.000 0.498 335 D N 2.307 122.793 120.400 0.145 0.000 2.323 335 D HA -0.113 4.528 4.640 0.002 0.000 0.209 335 D C 1.454 177.795 176.300 0.068 0.000 0.973 335 D CA 1.151 55.206 54.000 0.092 0.000 0.874 335 D CB -0.310 40.539 40.800 0.082 0.000 0.930 335 D HN 0.777 nan 8.370 nan 0.000 0.521 336 I N -2.248 118.365 120.570 0.072 0.000 3.334 336 I HA 0.046 4.217 4.170 0.002 0.000 0.282 336 I C 0.744 176.891 176.117 0.050 0.000 1.313 336 I CA 0.671 62.003 61.300 0.053 0.000 1.396 336 I CB -0.161 37.870 38.000 0.051 0.000 1.054 336 I HN -0.255 nan 8.210 nan 0.000 0.495 337 N N 0.218 118.951 118.700 0.055 0.000 2.610 337 N HA 0.151 4.892 4.740 0.002 0.000 0.307 337 N C 0.617 176.150 175.510 0.038 0.000 1.813 337 N CA 0.081 53.157 53.050 0.044 0.000 0.901 337 N CB 0.481 38.993 38.487 0.041 0.000 1.354 337 N HN 0.495 nan 8.380 nan 0.000 0.491 338 Y N -0.950 119.375 120.300 0.041 0.000 2.475 338 Y HA 0.015 4.567 4.550 0.002 0.000 0.289 338 Y C 1.944 177.867 175.900 0.038 0.000 1.121 338 Y CA 1.124 59.248 58.100 0.040 0.000 1.257 338 Y CB -0.122 38.365 38.460 0.044 0.000 1.026 338 Y HN 0.190 nan 8.280 nan 0.000 0.555 339 D N -0.927 119.497 120.400 0.039 0.000 2.146 339 D HA -0.070 4.571 4.640 0.002 0.000 0.209 339 D C 1.960 178.284 176.300 0.040 0.000 0.973 339 D CA 1.232 55.257 54.000 0.041 0.000 0.860 339 D CB 0.054 40.878 40.800 0.041 0.000 1.015 339 D HN 0.333 nan 8.370 nan 0.000 0.465 340 E N 0.084 120.308 120.200 0.040 0.000 2.049 340 E HA -0.188 4.163 4.350 0.002 0.000 0.198 340 E C 2.298 178.918 176.600 0.034 0.000 1.007 340 E CA 1.929 58.356 56.400 0.045 0.000 0.809 340 E CB -1.323 28.406 29.700 0.048 0.000 0.749 340 E HN 0.550 nan 8.360 nan 0.000 0.450 341 T N 1.136 115.704 114.554 0.023 0.000 2.555 341 T HA -0.193 4.158 4.350 0.002 0.000 0.264 341 T C 1.921 176.615 174.700 -0.009 0.000 1.083 341 T CA 1.398 63.500 62.100 0.004 0.000 1.179 341 T CB -0.775 68.091 68.868 -0.004 0.000 0.863 341 T HN 0.106 nan 8.240 nan 0.000 0.412 342 L N 1.815 123.041 121.223 0.005 0.000 2.064 342 L HA -0.209 4.133 4.340 0.002 0.000 0.216 342 L C 2.701 179.555 176.870 -0.026 0.000 1.077 342 L CA 2.729 57.568 54.840 -0.003 0.000 0.766 342 L CB -1.641 40.440 42.059 0.036 0.000 0.890 342 L HN 0.631 nan 8.230 nan 0.000 0.435 343 S N -1.098 114.607 115.700 0.009 0.000 2.374 343 S HA -0.205 4.266 4.470 0.002 0.000 0.227 343 S C 1.890 176.481 174.600 -0.016 0.000 1.037 343 S CA 2.221 60.441 58.200 0.032 0.000 1.024 343 S CB -0.369 62.866 63.200 0.057 0.000 0.861 343 S HN 0.697 nan 8.310 nan 0.000 0.456 344 T N 2.867 117.384 114.554 -0.062 0.000 2.674 344 T HA -0.037 4.314 4.350 0.002 0.000 0.265 344 T C 1.751 176.323 174.700 -0.213 0.000 1.039 344 T CA 1.501 63.501 62.100 -0.166 0.000 1.150 344 T CB -0.691 68.107 68.868 -0.117 0.000 0.864 344 T HN 0.275 nan 8.240 nan 0.000 0.427 345 L N 1.040 122.162 121.223 -0.169 0.000 1.956 345 L HA -0.097 4.244 4.340 0.002 0.000 0.216 345 L C 2.672 179.358 176.870 -0.307 0.000 1.073 345 L CA 1.667 56.410 54.840 -0.163 0.000 0.762 345 L CB -1.078 40.833 42.059 -0.247 0.000 0.889 345 L HN 0.153 nan 8.230 nan 0.000 0.433 346 R N -0.934 119.277 120.500 -0.480 0.000 2.235 346 R HA -0.238 4.103 4.340 0.002 0.000 0.222 346 R C 1.943 178.081 176.300 -0.271 0.000 1.095 346 R CA 2.218 58.059 56.100 -0.433 0.000 0.863 346 R CB -1.038 29.115 30.300 -0.246 0.000 0.824 346 R HN 0.258 nan 8.270 nan 0.000 0.432 347 Y N 0.233 120.461 120.300 -0.120 0.000 2.572 347 Y HA -0.053 4.498 4.550 0.002 0.000 0.340 347 Y C 1.464 177.249 175.900 -0.191 0.000 1.224 347 Y CA 0.431 58.465 58.100 -0.110 0.000 1.260 347 Y CB -0.284 38.119 38.460 -0.096 0.000 1.078 347 Y HN 0.297 nan 8.280 nan 0.000 0.491 348 A N -0.564 122.167 122.820 -0.149 0.000 1.984 348 A HA -0.053 4.269 4.320 0.002 0.000 0.203 348 A C 2.109 179.568 177.584 -0.209 0.000 1.292 348 A CA 0.704 52.557 52.037 -0.308 0.000 0.782 348 A CB -0.182 18.494 19.000 -0.541 0.000 0.924 348 A HN 0.420 nan 8.150 nan 0.000 0.475 349 D N 0.804 121.235 120.400 0.052 0.000 2.219 349 D HA -0.157 4.485 4.640 0.002 0.000 0.205 349 D C 1.969 178.361 176.300 0.153 0.000 0.970 349 D CA 1.577 55.824 54.000 0.411 0.000 0.851 349 D CB -0.229 40.886 40.800 0.526 0.000 0.943 349 D HN 0.311 nan 8.370 nan 0.000 0.488 350 R N 1.046 121.572 120.500 0.043 0.000 2.127 350 R HA 0.113 4.455 4.340 0.002 0.000 0.238 350 R C 2.080 178.411 176.300 0.052 0.000 1.134 350 R CA 1.368 57.497 56.100 0.048 0.000 0.975 350 R CB -1.587 28.789 30.300 0.127 0.000 0.865 350 R HN 0.370 nan 8.270 nan 0.000 0.447 351 A N 2.235 125.063 122.820 0.014 0.000 3.076 351 A HA 0.401 4.723 4.320 0.002 0.000 0.269 351 A C -0.057 177.531 177.584 0.007 0.000 1.916 351 A CA 0.571 52.599 52.037 -0.014 0.000 1.492 351 A CB -0.734 18.222 19.000 -0.073 0.000 1.000 351 A HN 0.656 nan 8.150 nan 0.000 0.615 352 K N -0.901 119.515 120.400 0.026 0.000 2.790 352 K HA 0.669 4.990 4.320 0.002 0.000 0.253 352 K C -0.308 176.308 176.600 0.026 0.000 1.082 352 K CA 0.213 56.519 56.287 0.032 0.000 1.067 352 K CB 0.496 33.029 32.500 0.055 0.000 1.284 352 K HN 0.555 nan 8.250 nan 0.000 0.529 353 Q N 2.516 122.325 119.800 0.015 0.000 1.830 353 Q HA 0.154 4.496 4.340 0.002 0.000 0.148 353 Q C 0.149 176.152 176.000 0.006 0.000 0.614 353 Q CA 0.204 56.016 55.803 0.014 0.000 0.909 353 Q CB -0.533 28.217 28.738 0.020 0.000 1.037 353 Q HN 0.583 nan 8.270 nan 0.000 0.258 354 I N 2.067 122.637 120.570 -0.000 0.000 3.427 354 I HA 0.240 4.411 4.170 0.002 0.000 0.272 354 I C 0.802 176.913 176.117 -0.010 0.000 1.285 354 I CA -0.279 61.018 61.300 -0.006 0.000 1.300 354 I CB 0.611 38.602 38.000 -0.014 0.000 1.378 354 I HN 0.723 nan 8.210 nan 0.000 0.634 355 R N 0.000 120.493 120.500 -0.011 0.000 2.786 355 R HA 0.000 4.341 4.340 0.002 0.000 0.208 355 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 355 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 355 R HN 0.000 nan 8.270 nan 0.000 0.535