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 3oo6_1_A DATA FIRST_RESID 15 DATA SEQUENCE GNGPITFGSN YSDEAPKAAF ASLMQQATTS TTVPVTVNTT DHNTFQNNIS DATA SEQUENCE NYLQGTPDSL ATWFAGYRLQ FFAAQGLLTP IDDVWDKIGG TFNDAAKSLS DATA SEQUENCE KGLDGHYYLV PLYNYPWVVF YNKSVFQSKG YEVPASWEAF IALARKMQSD DATA SEQUENCE GLVPLAFADK DGWPALGTFD ILNLRINGYD YHIKLMKHEV PWTDPGVTKV DATA SEQUENCE FDQWRELAAY QQKGANGRTW QDAAKALENK QAGMMFQGSN QVAANYSAKN DATA SEQUENCE LPDLDFFVFP AINPQYGTDY MDAPTDGFIL PKKGKNAAAA KKVLQYIGTA DATA SEQUENCE EAEAAFLKTD HWDVGLANGL IAPTYNDIQK KSVAEIGKCK SVSQFMDRDT DATA SEQUENCE VPDMANAMIK LIQQFIDQPT PETIATVQKS AEDQAKTIFR 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.932 3.960 -0.047 0.000 0.244 15 G C 0.000 174.895 174.900 -0.008 0.000 0.946 15 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 16 N N 0.115 118.809 118.700 -0.009 0.000 2.184 16 N HA 0.158 4.870 4.740 -0.047 0.000 0.206 16 N C 1.391 176.894 175.510 -0.011 0.000 1.151 16 N CA 0.487 53.529 53.050 -0.013 0.000 0.878 16 N CB 1.219 39.697 38.487 -0.014 0.000 1.014 16 N HN 0.533 nan 8.380 nan 0.000 0.512 17 G N 1.693 110.488 108.800 -0.008 0.000 2.634 17 G HA2 0.275 4.207 3.960 -0.047 0.000 0.255 17 G HA3 0.275 4.207 3.960 -0.047 0.000 0.255 17 G C -2.465 172.433 174.900 -0.003 0.000 1.205 17 G CA -0.654 44.443 45.100 -0.006 0.000 0.884 17 G HN -0.041 nan 8.290 nan 0.000 0.549 18 P HA 0.261 nan 4.420 nan 0.000 0.272 18 P C -0.213 177.094 177.300 0.013 0.000 1.223 18 P CA 0.077 63.182 63.100 0.008 0.000 0.784 18 P CB 1.112 32.819 31.700 0.011 0.000 0.923 19 I N -2.154 118.432 120.570 0.026 0.000 3.002 19 I HA 0.714 4.856 4.170 -0.047 0.000 0.310 19 I C -0.695 175.464 176.117 0.070 0.000 1.087 19 I CA -0.767 60.552 61.300 0.032 0.000 1.017 19 I CB 2.420 40.429 38.000 0.016 0.000 1.226 19 I HN 0.050 nan 8.210 nan 0.000 0.443 20 T N 3.041 117.637 114.554 0.070 0.000 2.841 20 T HA 0.545 4.867 4.350 -0.047 0.000 0.283 20 T C -1.508 173.297 174.700 0.174 0.000 1.000 20 T CA -0.251 61.924 62.100 0.124 0.000 0.977 20 T CB 0.907 69.826 68.868 0.086 0.000 0.979 20 T HN 0.470 nan 8.240 nan 0.000 0.446 21 F N 2.029 122.062 119.950 0.139 0.000 2.553 21 F HA 0.560 5.065 4.527 -0.037 0.000 0.335 21 F C 0.597 176.518 175.800 0.202 0.000 1.148 21 F CA -0.783 57.331 58.000 0.191 0.000 0.963 21 F CB 1.176 40.315 39.000 0.232 0.000 1.217 21 F HN 0.687 nan 8.300 nan 0.000 0.441 22 G N 2.681 111.787 108.800 0.510 0.000 2.370 22 G HA2 0.417 4.349 3.960 -0.047 0.000 0.272 22 G HA3 0.417 4.349 3.960 -0.047 0.000 0.272 22 G C -1.066 173.872 174.900 0.063 0.000 1.208 22 G CA -0.292 45.014 45.100 0.343 0.000 0.856 22 G HN 0.563 nan 8.290 nan 0.000 0.500 23 S N 0.571 116.110 115.700 -0.268 0.000 2.547 23 S HA 0.345 4.787 4.470 -0.047 0.000 0.281 23 S C 0.566 174.670 174.600 -0.828 0.000 1.118 23 S CA -0.874 56.990 58.200 -0.560 0.000 0.947 23 S CB 1.162 64.203 63.200 -0.265 0.000 1.053 23 S HN 0.693 nan 8.310 nan 0.000 0.482 24 N N 2.545 120.620 118.700 -1.042 0.000 2.270 24 N HA 0.073 4.785 4.740 -0.047 0.000 0.198 24 N C -0.846 174.573 175.510 -0.151 0.000 1.117 24 N CA -0.037 52.614 53.050 -0.664 0.000 0.845 24 N CB -0.388 37.649 38.487 -0.749 0.000 0.980 24 N HN 0.503 nan 8.380 nan 0.000 0.486 25 Y N 1.756 122.004 120.300 -0.087 0.000 2.568 25 Y HA 0.198 4.722 4.550 -0.044 0.000 0.338 25 Y C 1.473 177.420 175.900 0.078 0.000 1.245 25 Y CA -1.083 57.048 58.100 0.053 0.000 1.667 25 Y CB -0.227 38.240 38.460 0.012 0.000 1.568 25 Y HN 0.221 nan 8.280 nan 0.000 0.471 26 S N -1.970 113.880 115.700 0.250 0.000 2.497 26 S HA 0.083 4.525 4.470 -0.047 0.000 0.218 26 S C 0.233 174.912 174.600 0.132 0.000 1.023 26 S CA -0.318 57.983 58.200 0.169 0.000 0.913 26 S CB 0.119 63.415 63.200 0.160 0.000 0.800 26 S HN 0.357 nan 8.310 nan 0.000 0.505 27 D N 2.401 122.880 120.400 0.131 0.000 2.399 27 D HA 0.173 4.785 4.640 -0.047 0.000 0.241 27 D C 1.114 177.441 176.300 0.044 0.000 1.133 27 D CA 0.007 54.039 54.000 0.053 0.000 0.890 27 D CB 0.573 41.391 40.800 0.030 0.000 1.201 27 D HN 0.307 nan 8.370 nan 0.000 0.432 28 E N 1.491 121.689 120.200 -0.003 0.000 2.033 28 E HA -0.306 4.016 4.350 -0.047 0.000 0.199 28 E C 1.632 178.240 176.600 0.013 0.000 1.011 28 E CA 1.562 57.964 56.400 0.003 0.000 0.815 28 E CB 0.025 29.708 29.700 -0.029 0.000 0.755 28 E HN 0.513 nan 8.360 nan 0.000 0.451 29 A N 1.151 123.939 122.820 -0.053 0.000 1.873 29 A HA -0.078 4.214 4.320 -0.047 0.000 0.215 29 A C -0.284 177.365 177.584 0.108 0.000 1.186 29 A CA 1.553 53.560 52.037 -0.050 0.000 0.616 29 A CB -1.421 17.352 19.000 -0.379 0.000 0.823 29 A HN 0.387 nan 8.150 nan 0.000 0.442 30 P HA -0.094 nan 4.420 nan 0.000 0.222 30 P C 1.309 178.672 177.300 0.104 0.000 1.153 30 P CA 1.150 64.333 63.100 0.139 0.000 0.798 30 P CB -0.054 31.692 31.700 0.076 0.000 0.796 31 K N 0.414 120.911 120.400 0.161 0.000 2.057 31 K HA -0.099 4.194 4.320 -0.047 0.000 0.207 31 K C 2.103 178.820 176.600 0.194 0.000 1.049 31 K CA 1.474 57.891 56.287 0.217 0.000 0.931 31 K CB -0.437 32.166 32.500 0.173 0.000 0.714 31 K HN -0.043 nan 8.250 nan 0.000 0.440 32 A N 0.916 123.817 122.820 0.136 0.000 1.930 32 A HA -0.059 4.233 4.320 -0.047 0.000 0.217 32 A C 2.269 179.905 177.584 0.086 0.000 1.175 32 A CA 1.697 53.794 52.037 0.101 0.000 0.627 32 A CB -0.596 18.452 19.000 0.080 0.000 0.815 32 A HN 0.444 nan 8.150 nan 0.000 0.443 33 A N -1.201 121.673 122.820 0.088 0.000 1.902 33 A HA -0.041 4.251 4.320 -0.047 0.000 0.217 33 A C 2.026 179.725 177.584 0.192 0.000 1.181 33 A CA 1.621 53.641 52.037 -0.028 0.000 0.623 33 A CB -0.692 18.160 19.000 -0.247 0.000 0.818 33 A HN 0.598 nan 8.150 nan 0.000 0.443 34 F N 0.955 120.980 119.950 0.125 0.000 2.146 34 F HA -0.020 4.478 4.527 -0.048 0.000 0.298 34 F C 2.542 178.393 175.800 0.084 0.000 1.096 34 F CA 0.845 58.947 58.000 0.171 0.000 1.275 34 F CB -0.557 38.552 39.000 0.183 0.000 1.008 34 F HN 0.245 nan 8.300 nan 0.000 0.480 35 A N -1.071 121.784 122.820 0.057 0.000 1.940 35 A HA -0.230 4.062 4.320 -0.047 0.000 0.219 35 A C 2.393 179.919 177.584 -0.095 0.000 1.176 35 A CA 2.030 54.032 52.037 -0.058 0.000 0.631 35 A CB -1.381 17.639 19.000 0.032 0.000 0.814 35 A HN 0.445 nan 8.150 nan 0.000 0.446 36 S N -0.959 114.720 115.700 -0.035 0.000 2.387 36 S HA -0.100 4.342 4.470 -0.047 0.000 0.226 36 S C 1.896 176.479 174.600 -0.028 0.000 1.026 36 S CA 1.304 59.486 58.200 -0.030 0.000 0.972 36 S CB -0.410 62.775 63.200 -0.025 0.000 0.814 36 S HN 0.480 nan 8.310 nan 0.000 0.477 37 L N 1.391 122.610 121.223 -0.007 0.000 2.083 37 L HA 0.093 4.405 4.340 -0.047 0.000 0.209 37 L C 2.171 178.944 176.870 -0.162 0.000 1.083 37 L CA 1.793 56.632 54.840 -0.001 0.000 0.752 37 L CB -0.615 41.473 42.059 0.049 0.000 0.899 37 L HN 0.300 nan 8.230 nan 0.000 0.433 38 M N -1.174 118.210 119.600 -0.360 0.000 2.254 38 M HA -0.119 4.333 4.480 -0.047 0.000 0.265 38 M C 2.229 178.412 176.300 -0.194 0.000 1.066 38 M CA 1.306 56.397 55.300 -0.349 0.000 1.123 38 M CB -1.085 31.240 32.600 -0.459 0.000 1.388 38 M HN 0.405 nan 8.290 nan 0.000 0.425 39 Q N 0.833 120.546 119.800 -0.144 0.000 2.030 39 Q HA -0.189 4.123 4.340 -0.047 0.000 0.204 39 Q C 2.024 177.961 176.000 -0.105 0.000 0.986 39 Q CA 1.849 57.593 55.803 -0.098 0.000 0.843 39 Q CB -0.138 28.562 28.738 -0.064 0.000 0.904 39 Q HN 0.350 nan 8.270 nan 0.000 0.420 40 Q N -0.480 119.269 119.800 -0.085 0.000 2.167 40 Q HA -0.010 4.302 4.340 -0.047 0.000 0.202 40 Q C 2.003 177.831 176.000 -0.287 0.000 0.970 40 Q CA 1.451 57.202 55.803 -0.087 0.000 0.855 40 Q CB -0.571 28.195 28.738 0.047 0.000 0.911 40 Q HN 0.522 nan 8.270 nan 0.000 0.438 41 A N 0.224 122.849 122.820 -0.324 0.000 1.902 41 A HA -0.147 4.145 4.320 -0.047 0.000 0.217 41 A C 2.351 179.658 177.584 -0.461 0.000 1.181 41 A CA 1.957 53.607 52.037 -0.645 0.000 0.623 41 A CB -0.823 18.033 19.000 -0.239 0.000 0.818 41 A HN 0.365 nan 8.150 nan 0.000 0.443 42 T N -0.190 114.211 114.554 -0.255 0.000 2.746 42 T HA -0.121 4.201 4.350 -0.047 0.000 0.267 42 T C 2.027 176.623 174.700 -0.173 0.000 1.039 42 T CA 1.946 63.943 62.100 -0.173 0.000 1.142 42 T CB -0.548 68.254 68.868 -0.110 0.000 0.866 42 T HN 0.562 nan 8.240 nan 0.000 0.444 43 T N 2.131 116.580 114.554 -0.176 0.000 2.684 43 T HA -0.140 4.182 4.350 -0.047 0.000 0.267 43 T C 2.463 177.069 174.700 -0.157 0.000 1.036 43 T CA 1.815 63.833 62.100 -0.137 0.000 1.148 43 T CB -0.420 68.384 68.868 -0.107 0.000 0.863 43 T HN 0.610 nan 8.240 nan 0.000 0.436 44 S N 1.265 116.812 115.700 -0.256 0.000 2.406 44 S HA -0.072 4.370 4.470 -0.047 0.000 0.224 44 S C 2.289 176.774 174.600 -0.192 0.000 1.030 44 S CA 1.238 59.306 58.200 -0.220 0.000 0.958 44 S CB -0.790 62.255 63.200 -0.258 0.000 0.811 44 S HN 0.683 nan 8.310 nan 0.000 0.489 45 T N -2.326 112.075 114.554 -0.255 0.000 3.054 45 T HA 0.144 4.466 4.350 -0.047 0.000 0.259 45 T C 1.132 175.775 174.700 -0.096 0.000 1.092 45 T CA 1.197 63.207 62.100 -0.149 0.000 1.121 45 T CB -0.746 68.034 68.868 -0.147 0.000 0.912 45 T HN 0.385 nan 8.240 nan 0.000 0.489 46 T N -0.037 114.455 114.554 -0.104 0.000 7.058 46 T HA -0.153 4.169 4.350 -0.047 0.000 0.289 46 T C 0.211 174.876 174.700 -0.058 0.000 2.142 46 T CA 0.738 62.797 62.100 -0.070 0.000 3.531 46 T CB -2.037 66.802 68.868 -0.048 0.000 1.423 46 T HN 0.494 nan 8.240 nan 0.000 1.040 47 V N 3.760 123.635 119.914 -0.063 0.000 2.446 47 V HA 0.241 4.333 4.120 -0.047 0.000 0.276 47 V C -1.892 174.181 176.094 -0.035 0.000 1.030 47 V CA -1.251 61.025 62.300 -0.040 0.000 1.033 47 V CB 0.495 32.300 31.823 -0.029 0.000 0.993 47 V HN 0.134 nan 8.190 nan 0.000 0.477 48 P HA 0.155 nan 4.420 nan 0.000 0.268 48 P C -0.706 176.600 177.300 0.010 0.000 1.204 48 P CA 0.175 63.269 63.100 -0.011 0.000 0.768 48 P CB 0.606 32.304 31.700 -0.003 0.000 0.842 49 V N 3.827 123.750 119.914 0.016 0.000 2.531 49 V HA 0.366 4.458 4.120 -0.047 0.000 0.301 49 V C -0.039 176.095 176.094 0.066 0.000 1.034 49 V CA -0.330 62.006 62.300 0.060 0.000 0.865 49 V CB 2.198 34.060 31.823 0.065 0.000 0.995 49 V HN 0.417 nan 8.190 nan 0.000 0.424 50 T N 4.110 118.726 114.554 0.103 0.000 2.772 50 T HA 0.466 4.789 4.350 -0.047 0.000 0.288 50 T C -0.209 174.591 174.700 0.167 0.000 0.994 50 T CA -0.344 61.820 62.100 0.105 0.000 0.951 50 T CB 1.384 70.304 68.868 0.086 0.000 0.933 50 T HN 0.348 nan 8.240 nan 0.000 0.447 51 V N 5.067 125.077 119.914 0.160 0.000 2.461 51 V HA 0.281 4.373 4.120 -0.047 0.000 0.275 51 V C 0.210 176.420 176.094 0.193 0.000 1.047 51 V CA -0.789 61.645 62.300 0.223 0.000 0.955 51 V CB 0.557 32.505 31.823 0.208 0.000 0.988 51 V HN 0.757 nan 8.190 nan 0.000 0.471 52 N N 3.140 121.971 118.700 0.219 0.000 2.469 52 N HA 0.352 5.064 4.740 -0.047 0.000 0.253 52 N C -0.245 175.355 175.510 0.150 0.000 0.970 52 N CA -0.248 52.910 53.050 0.179 0.000 0.940 52 N CB 1.791 40.396 38.487 0.196 0.000 1.128 52 N HN 0.593 nan 8.380 nan 0.000 0.503 53 T N 1.241 115.866 114.554 0.118 0.000 2.837 53 T HA 0.447 4.769 4.350 -0.047 0.000 0.285 53 T C 0.283 175.030 174.700 0.078 0.000 0.984 53 T CA -0.096 62.046 62.100 0.069 0.000 1.049 53 T CB 1.147 70.069 68.868 0.090 0.000 0.947 53 T HN 0.208 nan 8.240 nan 0.000 0.472 54 T N 2.335 116.917 114.554 0.047 0.000 2.863 54 T HA 0.325 4.647 4.350 -0.047 0.000 0.285 54 T C -0.233 174.534 174.700 0.112 0.000 1.009 54 T CA -0.757 61.414 62.100 0.119 0.000 0.989 54 T CB 1.612 70.626 68.868 0.243 0.000 1.004 54 T HN 0.742 nan 8.240 nan 0.000 0.455 55 D N 0.463 120.945 120.400 0.137 0.000 2.601 55 D HA -0.118 4.494 4.640 -0.047 0.000 0.229 55 D C 1.257 177.689 176.300 0.220 0.000 1.140 55 D CA 0.730 54.829 54.000 0.166 0.000 0.862 55 D CB 0.545 41.435 40.800 0.149 0.000 1.192 55 D HN 0.691 nan 8.370 nan 0.000 0.480 56 H N 3.269 122.439 119.070 0.168 0.000 2.267 56 H HA -0.141 4.389 4.556 -0.044 0.000 0.297 56 H C 1.527 177.022 175.328 0.277 0.000 1.080 56 H CA 2.455 58.624 56.048 0.202 0.000 1.278 56 H CB 0.041 29.955 29.762 0.254 0.000 1.365 56 H HN 0.559 nan 8.280 nan 0.000 0.489 57 N N -1.160 117.779 118.700 0.398 0.000 2.142 57 N HA -0.165 4.547 4.740 -0.047 0.000 0.186 57 N C 1.944 177.596 175.510 0.236 0.000 1.023 57 N CA 1.530 54.790 53.050 0.350 0.000 0.852 57 N CB -0.164 38.563 38.487 0.402 0.000 0.998 57 N HN 0.525 nan 8.380 nan 0.000 0.424 58 T N -0.665 114.014 114.554 0.208 0.000 2.881 58 T HA -0.149 4.173 4.350 -0.047 0.000 0.270 58 T C 1.669 176.444 174.700 0.126 0.000 1.068 58 T CA 0.641 62.832 62.100 0.151 0.000 1.131 58 T CB -0.447 68.497 68.868 0.128 0.000 0.871 58 T HN 0.187 nan 8.240 nan 0.000 0.479 59 F N 2.632 122.581 119.950 -0.001 0.000 2.102 59 F HA -0.070 4.431 4.527 -0.045 0.000 0.298 59 F C 2.770 178.555 175.800 -0.026 0.000 1.105 59 F CA 2.041 59.990 58.000 -0.085 0.000 1.239 59 F CB -0.350 38.559 39.000 -0.152 0.000 0.991 59 F HN 0.391 nan 8.300 nan 0.000 0.474 60 Q N -0.573 119.380 119.800 0.255 0.000 2.172 60 Q HA -0.155 4.157 4.340 -0.047 0.000 0.200 60 Q C 1.585 177.685 176.000 0.167 0.000 0.964 60 Q CA 1.354 57.359 55.803 0.338 0.000 0.855 60 Q CB -0.735 28.244 28.738 0.402 0.000 0.918 60 Q HN 0.324 nan 8.270 nan 0.000 0.444 61 N N 1.534 120.310 118.700 0.126 0.000 2.289 61 N HA -0.099 4.613 4.740 -0.047 0.000 0.184 61 N C 0.135 175.664 175.510 0.033 0.000 1.016 61 N CA 1.218 54.328 53.050 0.100 0.000 0.872 61 N CB -0.095 38.458 38.487 0.111 0.000 0.973 61 N HN 0.422 nan 8.380 nan 0.000 0.433 62 N N -0.329 118.338 118.700 -0.056 0.000 2.282 62 N HA 0.161 4.873 4.740 -0.047 0.000 0.240 62 N C 0.863 176.241 175.510 -0.222 0.000 1.182 62 N CA -0.198 52.794 53.050 -0.096 0.000 0.874 62 N CB 0.537 38.986 38.487 -0.064 0.000 1.126 62 N HN 0.017 nan 8.380 nan 0.000 0.516 63 I N -0.195 120.168 120.570 -0.346 0.000 2.361 63 I HA -0.160 3.982 4.170 -0.047 0.000 0.251 63 I C 2.103 177.938 176.117 -0.470 0.000 1.133 63 I CA 1.199 62.109 61.300 -0.650 0.000 1.413 63 I CB -0.281 37.102 38.000 -1.028 0.000 1.073 63 I HN 0.127 nan 8.210 nan 0.000 0.424 64 S N 0.657 116.216 115.700 -0.235 0.000 2.335 64 S HA -0.189 4.253 4.470 -0.047 0.000 0.216 64 S C 1.912 176.477 174.600 -0.059 0.000 1.032 64 S CA 1.715 59.885 58.200 -0.050 0.000 1.000 64 S CB -0.417 62.873 63.200 0.150 0.000 0.928 64 S HN 0.560 nan 8.310 nan 0.000 0.434 65 N N 0.359 119.038 118.700 -0.036 0.000 2.132 65 N HA -0.159 4.553 4.740 -0.047 0.000 0.191 65 N C 1.443 176.917 175.510 -0.060 0.000 1.015 65 N CA 1.627 54.654 53.050 -0.038 0.000 0.864 65 N CB -0.839 37.638 38.487 -0.016 0.000 1.006 65 N HN 0.656 nan 8.380 nan 0.000 0.430 66 Y N 1.264 121.434 120.300 -0.218 0.000 2.114 66 Y HA -0.079 4.453 4.550 -0.030 0.000 0.284 66 Y C 2.098 177.862 175.900 -0.228 0.000 1.143 66 Y CA 1.449 59.400 58.100 -0.249 0.000 1.135 66 Y CB -0.431 37.778 38.460 -0.418 0.000 0.980 66 Y HN -0.014 nan 8.280 nan 0.000 0.499 67 L N -0.015 121.071 121.223 -0.228 0.000 2.217 67 L HA -0.180 4.132 4.340 -0.047 0.000 0.211 67 L C 2.209 178.941 176.870 -0.230 0.000 1.107 67 L CA 1.238 55.907 54.840 -0.284 0.000 0.783 67 L CB -0.424 41.499 42.059 -0.228 0.000 0.919 67 L HN 0.334 nan 8.230 nan 0.000 0.442 68 Q N -0.754 118.945 119.800 -0.168 0.000 2.424 68 Q HA 0.038 4.350 4.340 -0.047 0.000 0.204 68 Q C 1.701 177.625 176.000 -0.127 0.000 0.933 68 Q CA 0.554 56.286 55.803 -0.119 0.000 0.929 68 Q CB 0.346 29.041 28.738 -0.072 0.000 1.037 68 Q HN 0.547 nan 8.270 nan 0.000 0.511 69 G N 0.877 109.576 108.800 -0.168 0.000 2.992 69 G HA2 0.011 3.943 3.960 -0.047 0.000 0.195 69 G HA3 0.011 3.943 3.960 -0.047 0.000 0.195 69 G C 0.280 175.079 174.900 -0.168 0.000 2.032 69 G CA 0.565 45.579 45.100 -0.144 0.000 0.831 69 G HN 0.287 nan 8.290 nan 0.000 0.647 70 T N 0.230 114.660 114.554 -0.206 0.000 3.418 70 T HA 0.560 4.882 4.350 -0.047 0.000 0.315 70 T C -2.684 171.841 174.700 -0.292 0.000 1.447 70 T CA -1.284 60.700 62.100 -0.192 0.000 1.641 70 T CB 1.701 70.503 68.868 -0.110 0.000 0.904 70 T HN 0.282 nan 8.240 nan 0.000 0.640 71 P HA 0.358 nan 4.420 nan 0.000 0.274 71 P C -0.341 176.796 177.300 -0.272 0.000 1.256 71 P CA -0.283 62.385 63.100 -0.720 0.000 0.795 71 P CB 0.880 32.055 31.700 -0.875 0.000 1.038 72 D N -0.345 120.008 120.400 -0.078 0.000 2.384 72 D HA 0.043 4.655 4.640 -0.047 0.000 0.244 72 D C 1.452 177.739 176.300 -0.022 0.000 1.251 72 D CA -0.120 53.908 54.000 0.046 0.000 0.961 72 D CB 0.520 41.444 40.800 0.207 0.000 1.116 72 D HN 0.250 nan 8.370 nan 0.000 0.484 73 S N -0.687 114.988 115.700 -0.042 0.000 2.402 73 S HA -0.009 4.433 4.470 -0.047 0.000 0.229 73 S C 0.885 175.388 174.600 -0.162 0.000 1.021 73 S CA 0.703 58.851 58.200 -0.087 0.000 0.974 73 S CB 0.109 63.265 63.200 -0.073 0.000 0.800 73 S HN 0.289 nan 8.310 nan 0.000 0.484 74 L N -0.694 120.348 121.223 -0.303 0.000 2.409 74 L HA 0.779 5.091 4.340 -0.047 0.000 0.255 74 L C -1.055 175.583 176.870 -0.386 0.000 1.027 74 L CA -0.866 53.673 54.840 -0.502 0.000 0.834 74 L CB 2.138 43.524 42.059 -1.123 0.000 1.426 74 L HN 0.066 nan 8.230 nan 0.000 0.411 75 A N -0.094 122.667 122.820 -0.099 0.000 2.549 75 A HA 0.685 4.977 4.320 -0.047 0.000 0.297 75 A C -0.498 177.317 177.584 0.384 0.000 1.061 75 A CA -0.511 51.666 52.037 0.234 0.000 0.690 75 A CB 1.670 20.853 19.000 0.304 0.000 1.287 75 A HN 0.660 nan 8.150 nan 0.000 0.402 76 T N -0.338 114.384 114.554 0.280 0.000 2.928 76 T HA 0.416 4.738 4.350 -0.047 0.000 0.305 76 T C 0.000 174.660 174.700 -0.067 0.000 1.035 76 T CA 0.064 62.108 62.100 -0.094 0.000 1.145 76 T CB 0.465 68.936 68.868 -0.662 0.000 0.963 76 T HN 0.819 nan 8.240 nan 0.000 0.545 77 W N 2.300 123.244 121.300 -0.594 0.000 2.894 77 W HA 0.532 5.177 4.660 -0.026 0.000 0.424 77 W C -2.022 173.968 176.519 -0.882 0.000 1.072 77 W CA -1.569 55.325 57.345 -0.753 0.000 1.194 77 W CB 1.474 30.762 29.460 -0.288 0.000 1.471 77 W HN 0.574 nan 8.180 nan 0.000 0.608 78 F N 0.873 120.390 119.950 -0.721 0.000 2.579 78 F HA 0.722 5.221 4.527 -0.046 0.000 0.324 78 F C 0.773 176.413 175.800 -0.267 0.000 1.058 78 F CA -0.721 56.937 58.000 -0.571 0.000 0.944 78 F CB 0.954 39.493 39.000 -0.769 0.000 1.245 78 F HN 0.258 nan 8.300 nan 0.000 0.477 79 A N 0.472 123.320 122.820 0.046 0.000 2.274 79 A HA 0.858 5.150 4.320 -0.047 0.000 0.297 79 A C 0.660 178.300 177.584 0.093 0.000 1.191 79 A CA -0.006 52.077 52.037 0.077 0.000 0.889 79 A CB -0.155 18.879 19.000 0.057 0.000 1.294 79 A HN 1.717 nan 8.150 nan 0.000 0.506 80 G N -1.504 107.361 108.800 0.108 0.000 2.539 80 G HA2 -0.311 3.621 3.960 -0.047 0.000 0.256 80 G HA3 -0.311 3.621 3.960 -0.047 0.000 0.256 80 G C 0.622 175.616 174.900 0.156 0.000 1.233 80 G CA 1.029 46.205 45.100 0.127 0.000 0.936 80 G HN 1.696 nan 8.290 nan 0.000 0.571 81 Y N 1.693 122.039 120.300 0.077 0.000 2.274 81 Y HA -0.045 4.481 4.550 -0.041 0.000 0.290 81 Y C 3.041 179.041 175.900 0.167 0.000 1.145 81 Y CA 2.605 60.764 58.100 0.098 0.000 1.203 81 Y CB -0.213 38.282 38.460 0.059 0.000 0.984 81 Y HN 0.567 nan 8.280 nan 0.000 0.533 82 R N -0.270 120.318 120.500 0.147 0.000 2.193 82 R HA -0.142 4.170 4.340 -0.047 0.000 0.229 82 R C 1.977 178.560 176.300 0.473 0.000 1.110 82 R CA 1.352 57.591 56.100 0.231 0.000 0.988 82 R CB -0.488 29.867 30.300 0.091 0.000 0.871 82 R HN 0.463 nan 8.270 nan 0.000 0.458 83 L N 0.436 121.846 121.223 0.313 0.000 2.034 83 L HA -0.060 4.252 4.340 -0.047 0.000 0.203 83 L C 1.972 178.941 176.870 0.165 0.000 1.074 83 L CA 1.620 56.684 54.840 0.374 0.000 0.748 83 L CB -0.482 41.737 42.059 0.267 0.000 0.905 83 L HN 0.210 nan 8.230 nan 0.000 0.439 84 Q N -1.048 118.741 119.800 -0.019 0.000 2.112 84 Q HA -0.291 4.021 4.340 -0.047 0.000 0.206 84 Q C 2.217 178.043 176.000 -0.291 0.000 0.987 84 Q CA 2.299 57.999 55.803 -0.172 0.000 0.858 84 Q CB -0.571 28.054 28.738 -0.188 0.000 0.905 84 Q HN 0.553 nan 8.270 nan 0.000 0.420 85 F N 0.003 119.598 119.950 -0.592 0.000 2.161 85 F HA -0.210 4.293 4.527 -0.040 0.000 0.300 85 F C 1.382 176.848 175.800 -0.556 0.000 1.089 85 F CA 1.365 58.961 58.000 -0.674 0.000 1.282 85 F CB 0.027 38.554 39.000 -0.788 0.000 1.010 85 F HN -0.045 nan 8.300 nan 0.000 0.485 86 F N -0.571 119.330 119.950 -0.082 0.000 2.530 86 F HA 0.249 4.741 4.527 -0.058 0.000 0.292 86 F C 2.370 178.002 175.800 -0.280 0.000 1.109 86 F CA 0.634 58.535 58.000 -0.165 0.000 1.450 86 F CB -1.157 37.797 39.000 -0.076 0.000 1.114 86 F HN -0.013 nan 8.300 nan 0.000 0.560 87 A N 0.417 123.124 122.820 -0.190 0.000 1.933 87 A HA -0.099 4.193 4.320 -0.047 0.000 0.218 87 A C 2.386 179.715 177.584 -0.425 0.000 1.175 87 A CA 1.723 53.447 52.037 -0.523 0.000 0.628 87 A CB -1.195 17.277 19.000 -0.880 0.000 0.814 87 A HN 0.271 nan 8.150 nan 0.000 0.444 88 A N -0.883 121.730 122.820 -0.345 0.000 2.070 88 A HA -0.162 4.130 4.320 -0.047 0.000 0.220 88 A C 1.935 179.361 177.584 -0.263 0.000 1.159 88 A CA 1.469 53.336 52.037 -0.283 0.000 0.656 88 A CB -0.417 18.398 19.000 -0.308 0.000 0.800 88 A HN 0.688 nan 8.150 nan 0.000 0.453 89 Q N -1.686 117.946 119.800 -0.281 0.000 2.403 89 Q HA 0.258 4.570 4.340 -0.047 0.000 0.203 89 Q C 1.052 176.968 176.000 -0.140 0.000 0.932 89 Q CA 0.303 55.975 55.803 -0.217 0.000 0.945 89 Q CB 0.182 28.790 28.738 -0.218 0.000 1.045 89 Q HN 0.837 nan 8.270 nan 0.000 0.511 90 G N 1.003 109.720 108.800 -0.139 0.000 2.143 90 G HA2 -0.274 3.658 3.960 -0.047 0.000 0.248 90 G HA3 -0.274 3.658 3.960 -0.047 0.000 0.248 90 G C 0.535 175.391 174.900 -0.073 0.000 0.991 90 G CA 0.159 45.206 45.100 -0.089 0.000 0.689 90 G HN 0.369 nan 8.290 nan 0.000 0.522 91 L N -0.834 120.336 121.223 -0.087 0.000 2.492 91 L HA 0.381 4.693 4.340 -0.047 0.000 0.223 91 L C 1.228 178.059 176.870 -0.065 0.000 1.132 91 L CA 0.498 55.294 54.840 -0.074 0.000 0.850 91 L CB -0.032 41.992 42.059 -0.059 0.000 0.966 91 L HN 0.253 nan 8.230 nan 0.000 0.454 92 L N -1.321 119.875 121.223 -0.045 0.000 2.354 92 L HA 0.423 4.735 4.340 -0.047 0.000 0.269 92 L C -0.203 176.773 176.870 0.178 0.000 1.005 92 L CA -0.550 54.318 54.840 0.047 0.000 0.819 92 L CB 2.029 44.114 42.059 0.044 0.000 1.311 92 L HN -0.259 nan 8.230 nan 0.000 0.423 93 T N 3.043 117.703 114.554 0.176 0.000 2.780 93 T HA 0.309 4.631 4.350 -0.047 0.000 0.294 93 T C -2.390 172.401 174.700 0.152 0.000 0.949 93 T CA -1.010 61.174 62.100 0.141 0.000 1.074 93 T CB 1.046 69.948 68.868 0.057 0.000 0.910 93 T HN 0.326 nan 8.240 nan 0.000 0.501 94 P HA 0.313 nan 4.420 nan 0.000 0.272 94 P C -0.186 177.023 177.300 -0.152 0.000 1.223 94 P CA -0.334 62.513 63.100 -0.422 0.000 0.784 94 P CB 0.857 32.250 31.700 -0.512 0.000 0.923 95 I N 1.114 121.629 120.570 -0.092 0.000 3.621 95 I HA 0.076 4.218 4.170 -0.047 0.000 0.325 95 I C 1.084 177.339 176.117 0.231 0.000 1.554 95 I CA 0.248 61.611 61.300 0.105 0.000 1.053 95 I CB -0.117 37.995 38.000 0.187 0.000 1.302 95 I HN 0.116 nan 8.210 nan 0.000 0.518 96 D N 1.290 121.800 120.400 0.183 0.000 2.182 96 D HA -0.203 4.409 4.640 -0.047 0.000 0.201 96 D C 1.546 177.974 176.300 0.213 0.000 0.986 96 D CA 1.671 55.832 54.000 0.268 0.000 0.847 96 D CB 0.044 40.983 40.800 0.232 0.000 0.942 96 D HN 0.524 nan 8.370 nan 0.000 0.467 97 D N 0.960 121.442 120.400 0.136 0.000 2.117 97 D HA -0.131 4.481 4.640 -0.047 0.000 0.197 97 D C 2.136 178.487 176.300 0.085 0.000 0.987 97 D CA 0.550 54.608 54.000 0.097 0.000 0.829 97 D CB -0.791 40.045 40.800 0.060 0.000 0.961 97 D HN 0.122 nan 8.370 nan 0.000 0.460 98 V N -0.453 119.514 119.914 0.087 0.000 2.343 98 V HA -0.189 3.903 4.120 -0.047 0.000 0.247 98 V C 2.151 178.210 176.094 -0.059 0.000 1.051 98 V CA 1.534 63.838 62.300 0.007 0.000 1.036 98 V CB -0.788 31.026 31.823 -0.015 0.000 0.654 98 V HN 0.218 nan 8.190 nan 0.000 0.451 99 W N 0.259 121.483 121.300 -0.126 0.000 2.519 99 W HA -0.046 4.584 4.660 -0.051 0.000 0.266 99 W C 2.155 178.616 176.519 -0.096 0.000 1.253 99 W CA 0.915 58.120 57.345 -0.233 0.000 1.274 99 W CB -0.351 28.721 29.460 -0.646 0.000 1.114 99 W HN 0.286 nan 8.180 nan 0.000 0.596 100 D N 0.237 120.734 120.400 0.161 0.000 2.182 100 D HA -0.162 4.450 4.640 -0.047 0.000 0.201 100 D C 1.707 178.046 176.300 0.065 0.000 0.986 100 D CA 1.427 55.498 54.000 0.117 0.000 0.847 100 D CB -0.079 40.778 40.800 0.096 0.000 0.942 100 D HN 0.151 nan 8.370 nan 0.000 0.467 101 K N 0.250 120.663 120.400 0.021 0.000 2.098 101 K HA 0.121 4.413 4.320 -0.047 0.000 0.203 101 K C 2.098 178.676 176.600 -0.037 0.000 1.051 101 K CA 0.421 56.703 56.287 -0.009 0.000 0.957 101 K CB -0.086 32.400 32.500 -0.023 0.000 0.738 101 K HN 0.288 nan 8.250 nan 0.000 0.447 102 I N -2.948 117.558 120.570 -0.105 0.000 3.860 102 I HA 0.266 4.408 4.170 -0.047 0.000 0.319 102 I C 1.677 177.761 176.117 -0.055 0.000 1.279 102 I CA 0.277 61.490 61.300 -0.146 0.000 1.220 102 I CB -0.123 37.693 38.000 -0.307 0.000 1.027 102 I HN 0.024 nan 8.210 nan 0.000 0.428 103 G N 1.999 110.833 108.800 0.057 0.000 2.469 103 G HA2 -0.242 3.690 3.960 -0.047 0.000 0.219 103 G HA3 -0.242 3.690 3.960 -0.047 0.000 0.219 103 G C 1.565 176.612 174.900 0.245 0.000 1.150 103 G CA 0.883 46.157 45.100 0.290 0.000 0.763 103 G HN 0.540 nan 8.290 nan 0.000 0.561 104 G N -0.490 108.379 108.800 0.115 0.000 2.559 104 G HA2 0.003 3.935 3.960 -0.047 0.000 0.216 104 G HA3 0.003 3.935 3.960 -0.047 0.000 0.216 104 G C 1.608 176.508 174.900 -0.000 0.000 1.126 104 G CA 1.454 46.595 45.100 0.068 0.000 0.778 104 G HN 0.402 nan 8.290 nan 0.000 0.543 105 T N 0.226 114.731 114.554 -0.082 0.000 3.067 105 T HA 0.266 4.588 4.350 -0.047 0.000 0.261 105 T C 0.022 174.387 174.700 -0.559 0.000 1.110 105 T CA 0.287 62.166 62.100 -0.369 0.000 1.113 105 T CB -0.034 68.482 68.868 -0.587 0.000 0.917 105 T HN 0.129 nan 8.240 nan 0.000 0.499 106 F N 2.118 122.112 119.950 0.073 0.000 2.579 106 F HA 0.493 4.994 4.527 -0.043 0.000 0.324 106 F C 0.369 176.271 175.800 0.171 0.000 1.058 106 F CA -1.867 56.219 58.000 0.143 0.000 0.944 106 F CB 1.070 40.217 39.000 0.244 0.000 1.245 106 F HN -0.074 nan 8.300 nan 0.000 0.477 107 N N -0.369 118.535 118.700 0.340 0.000 2.458 107 N HA 0.159 4.871 4.740 -0.047 0.000 0.271 107 N C 0.175 175.825 175.510 0.234 0.000 1.210 107 N CA -0.480 52.709 53.050 0.232 0.000 0.978 107 N CB 0.434 39.020 38.487 0.165 0.000 1.206 107 N HN 0.456 nan 8.380 nan 0.000 0.536 108 D N 0.017 120.517 120.400 0.165 0.000 2.123 108 D HA -0.136 4.476 4.640 -0.047 0.000 0.196 108 D C 1.683 178.058 176.300 0.124 0.000 0.992 108 D CA 2.071 56.152 54.000 0.134 0.000 0.833 108 D CB -0.610 40.247 40.800 0.094 0.000 0.954 108 D HN 0.720 nan 8.370 nan 0.000 0.455 109 A N 0.905 123.800 122.820 0.125 0.000 1.902 109 A HA -0.055 4.237 4.320 -0.047 0.000 0.217 109 A C 2.307 179.973 177.584 0.136 0.000 1.181 109 A CA 2.244 54.349 52.037 0.114 0.000 0.623 109 A CB -0.708 18.356 19.000 0.106 0.000 0.818 109 A HN 0.242 nan 8.150 nan 0.000 0.443 110 A N -0.408 122.526 122.820 0.190 0.000 2.015 110 A HA -0.111 4.181 4.320 -0.047 0.000 0.219 110 A C 2.083 179.787 177.584 0.200 0.000 1.163 110 A CA 1.684 53.852 52.037 0.219 0.000 0.646 110 A CB -0.331 18.869 19.000 0.333 0.000 0.806 110 A HN 0.568 nan 8.150 nan 0.000 0.448 111 K N 0.291 120.807 120.400 0.192 0.000 2.031 111 K HA -0.094 4.198 4.320 -0.047 0.000 0.205 111 K C 2.404 178.999 176.600 -0.010 0.000 1.049 111 K CA 1.531 57.873 56.287 0.092 0.000 0.939 111 K CB -0.205 32.383 32.500 0.146 0.000 0.717 111 K HN 0.631 nan 8.250 nan 0.000 0.438 112 S N 1.540 117.247 115.700 0.012 0.000 2.402 112 S HA -0.071 4.371 4.470 -0.047 0.000 0.229 112 S C 2.001 176.606 174.600 0.009 0.000 1.021 112 S CA 0.765 58.951 58.200 -0.023 0.000 0.974 112 S CB -0.558 62.648 63.200 0.009 0.000 0.800 112 S HN 0.167 nan 8.310 nan 0.000 0.484 113 L N 1.305 122.560 121.223 0.053 0.000 2.353 113 L HA 0.047 4.359 4.340 -0.047 0.000 0.220 113 L C 1.978 178.899 176.870 0.084 0.000 1.133 113 L CA 0.832 55.718 54.840 0.076 0.000 0.798 113 L CB -0.408 41.704 42.059 0.088 0.000 0.922 113 L HN 0.337 nan 8.230 nan 0.000 0.445 114 S N -1.406 114.333 115.700 0.066 0.000 2.540 114 S HA 0.140 4.582 4.470 -0.047 0.000 0.218 114 S C 0.467 175.123 174.600 0.093 0.000 0.977 114 S CA -0.001 58.271 58.200 0.120 0.000 0.918 114 S CB 0.201 63.486 63.200 0.142 0.000 0.806 114 S HN 0.257 nan 8.310 nan 0.000 0.496 115 K N 1.098 121.488 120.400 -0.016 0.000 2.156 115 K HA 0.554 4.846 4.320 -0.047 0.000 0.250 115 K C 0.556 177.219 176.600 0.106 0.000 0.955 115 K CA -0.616 55.621 56.287 -0.082 0.000 0.855 115 K CB 1.439 33.751 32.500 -0.312 0.000 1.101 115 K HN 0.176 nan 8.250 nan 0.000 0.434 116 G N 0.838 109.802 108.800 0.273 0.000 2.621 116 G HA2 0.107 4.039 3.960 -0.047 0.000 0.271 116 G HA3 0.107 4.039 3.960 -0.047 0.000 0.271 116 G C 0.927 175.872 174.900 0.074 0.000 1.236 116 G CA -0.515 44.683 45.100 0.163 0.000 0.958 116 G HN 0.569 nan 8.290 nan 0.000 0.512 117 L N -0.129 121.115 121.223 0.036 0.000 2.187 117 L HA -0.079 4.233 4.340 -0.047 0.000 0.213 117 L C 2.337 179.225 176.870 0.030 0.000 1.100 117 L CA 1.537 56.397 54.840 0.033 0.000 0.765 117 L CB -0.338 41.738 42.059 0.028 0.000 0.904 117 L HN 0.691 nan 8.230 nan 0.000 0.437 118 D N -0.651 119.794 120.400 0.075 0.000 2.363 118 D HA -0.004 4.608 4.640 -0.047 0.000 0.226 118 D C 1.539 177.830 176.300 -0.015 0.000 1.020 118 D CA 0.830 54.885 54.000 0.091 0.000 0.892 118 D CB -0.006 40.936 40.800 0.236 0.000 0.900 118 D HN 0.278 nan 8.370 nan 0.000 0.531 119 G N -0.627 108.132 108.800 -0.068 0.000 2.199 119 G HA2 -0.258 3.674 3.960 -0.047 0.000 0.254 119 G HA3 -0.258 3.674 3.960 -0.047 0.000 0.254 119 G C 0.103 174.766 174.900 -0.396 0.000 0.982 119 G CA 0.077 45.032 45.100 -0.241 0.000 0.632 119 G HN 0.546 nan 8.290 nan 0.000 0.529 120 H N -0.626 118.339 119.070 -0.175 0.000 2.505 120 H HA 0.459 4.993 4.556 -0.037 0.000 0.351 120 H C 0.023 175.075 175.328 -0.459 0.000 1.151 120 H CA -0.328 55.530 56.048 -0.316 0.000 1.339 120 H CB 0.625 30.208 29.762 -0.298 0.000 1.483 120 H HN 0.161 nan 8.280 nan 0.000 0.558 121 Y N 1.072 121.192 120.300 -0.300 0.000 2.359 121 Y HA -0.046 4.474 4.550 -0.050 0.000 0.330 121 Y C 0.336 175.973 175.900 -0.438 0.000 1.143 121 Y CA 0.432 58.297 58.100 -0.391 0.000 1.318 121 Y CB 0.333 38.426 38.460 -0.611 0.000 1.234 121 Y HN 0.569 nan 8.280 nan 0.000 0.522 122 Y N 1.122 121.541 120.300 0.197 0.000 2.540 122 Y HA 0.327 4.843 4.550 -0.057 0.000 0.257 122 Y C -0.554 175.483 175.900 0.227 0.000 1.090 122 Y CA -0.403 57.807 58.100 0.184 0.000 1.242 122 Y CB 0.843 39.378 38.460 0.124 0.000 1.325 122 Y HN 0.424 nan 8.280 nan 0.000 0.544 123 L N 0.349 121.813 121.223 0.402 0.000 2.381 123 L HA 0.769 5.081 4.340 -0.047 0.000 0.268 123 L C -1.274 175.861 176.870 0.441 0.000 0.997 123 L CA -0.866 54.188 54.840 0.356 0.000 0.818 123 L CB 1.836 44.058 42.059 0.272 0.000 1.310 123 L HN -0.281 nan 8.230 nan 0.000 0.416 124 V N 6.099 126.195 119.914 0.303 0.000 2.350 124 V HA 0.496 4.588 4.120 -0.047 0.000 0.276 124 V C -2.076 174.072 176.094 0.090 0.000 1.028 124 V CA -1.393 60.987 62.300 0.133 0.000 0.860 124 V CB 1.165 33.013 31.823 0.041 0.000 0.990 124 V HN 0.664 nan 8.190 nan 0.000 0.453 125 P HA 0.320 nan 4.420 nan 0.000 0.279 125 P C 0.004 177.300 177.300 -0.007 0.000 1.252 125 P CA -0.313 62.732 63.100 -0.092 0.000 0.811 125 P CB 2.355 34.005 31.700 -0.083 0.000 1.035 126 L N 1.483 122.681 121.223 -0.042 0.000 2.758 126 L HA 0.342 4.654 4.340 -0.047 0.000 0.234 126 L C -0.292 176.707 176.870 0.214 0.000 1.049 126 L CA 0.818 55.718 54.840 0.100 0.000 0.908 126 L CB 0.026 42.146 42.059 0.102 0.000 1.362 126 L HN 0.514 nan 8.230 nan 0.000 0.499 127 Y N -2.899 117.506 120.300 0.175 0.000 2.713 127 Y HA 0.669 5.192 4.550 -0.045 0.000 0.335 127 Y C -1.076 174.955 175.900 0.217 0.000 1.222 127 Y CA -1.753 56.479 58.100 0.221 0.000 1.061 127 Y CB 0.312 38.935 38.460 0.272 0.000 1.314 127 Y HN -0.139 nan 8.280 nan 0.000 0.453 128 N N 0.007 119.013 118.700 0.510 0.000 2.380 128 N HA 0.677 5.389 4.740 -0.047 0.000 0.290 128 N C -1.891 173.900 175.510 0.468 0.000 1.236 128 N CA -0.727 52.525 53.050 0.336 0.000 0.780 128 N CB 2.406 41.024 38.487 0.218 0.000 1.438 128 N HN 0.837 nan 8.380 nan 0.000 0.491 129 Y N -2.010 118.426 120.300 0.227 0.000 2.641 129 Y HA 0.650 5.171 4.550 -0.048 0.000 0.333 129 Y C -3.203 172.769 175.900 0.120 0.000 1.174 129 Y CA -1.783 56.405 58.100 0.146 0.000 1.057 129 Y CB 1.296 39.837 38.460 0.135 0.000 1.322 129 Y HN 0.294 nan 8.280 nan 0.000 0.457 130 P HA 0.227 nan 4.420 nan 0.000 0.293 130 P C -1.652 175.689 177.300 0.070 0.000 1.291 130 P CA -0.191 62.947 63.100 0.064 0.000 0.867 130 P CB 1.477 33.087 31.700 -0.150 0.000 1.074 131 W N 3.191 124.426 121.300 -0.109 0.000 2.291 131 W HA 0.445 5.076 4.660 -0.047 0.000 0.312 131 W C -0.105 176.278 176.519 -0.227 0.000 1.061 131 W CA 0.282 57.492 57.345 -0.225 0.000 1.296 131 W CB 0.984 30.354 29.460 -0.150 0.000 1.223 131 W HN 0.188 nan 8.180 nan 0.000 0.421 132 V N 0.731 120.436 119.914 -0.348 0.000 3.232 132 V HA 0.657 4.749 4.120 -0.047 0.000 0.303 132 V C -0.860 175.051 176.094 -0.306 0.000 1.311 132 V CA -1.503 60.645 62.300 -0.253 0.000 1.061 132 V CB 1.383 32.700 31.823 -0.844 0.000 1.085 132 V HN -0.038 nan 8.190 nan 0.000 0.447 133 V N 1.907 121.680 119.914 -0.236 0.000 2.408 133 V HA 0.457 4.549 4.120 -0.047 0.000 0.267 133 V C -0.297 175.513 176.094 -0.473 0.000 1.047 133 V CA 0.131 62.236 62.300 -0.325 0.000 0.937 133 V CB 0.064 31.378 31.823 -0.848 0.000 0.999 133 V HN 0.648 nan 8.190 nan 0.000 0.472 134 F N 5.408 125.330 119.950 -0.047 0.000 2.379 134 F HA 0.730 5.229 4.527 -0.047 0.000 0.332 134 F C 0.097 175.969 175.800 0.120 0.000 1.096 134 F CA -0.254 57.735 58.000 -0.018 0.000 1.105 134 F CB 1.313 40.253 39.000 -0.100 0.000 1.189 134 F HN 0.628 nan 8.300 nan 0.000 0.515 135 Y N -0.803 119.560 120.300 0.106 0.000 2.670 135 Y HA 0.489 5.011 4.550 -0.047 0.000 0.334 135 Y C -1.547 174.354 175.900 0.002 0.000 1.185 135 Y CA -1.774 56.343 58.100 0.027 0.000 1.053 135 Y CB 0.810 39.089 38.460 -0.302 0.000 1.298 135 Y HN 0.384 nan 8.280 nan 0.000 0.459 136 N N 2.186 120.998 118.700 0.187 0.000 2.414 136 N HA 0.210 4.922 4.740 -0.047 0.000 0.256 136 N C 0.094 175.721 175.510 0.195 0.000 1.029 136 N CA -0.420 52.713 53.050 0.138 0.000 0.948 136 N CB 1.946 40.581 38.487 0.247 0.000 1.102 136 N HN 0.733 nan 8.380 nan 0.000 0.496 137 K N 0.797 121.216 120.400 0.031 0.000 2.074 137 K HA -0.169 4.123 4.320 -0.047 0.000 0.209 137 K C 1.830 178.562 176.600 0.221 0.000 1.048 137 K CA 1.702 58.081 56.287 0.154 0.000 0.926 137 K CB -0.008 32.519 32.500 0.044 0.000 0.713 137 K HN 0.543 nan 8.250 nan 0.000 0.444 138 S N 0.674 116.470 115.700 0.161 0.000 2.399 138 S HA -0.103 4.339 4.470 -0.047 0.000 0.231 138 S C 2.144 176.842 174.600 0.163 0.000 1.022 138 S CA 1.178 59.460 58.200 0.136 0.000 0.983 138 S CB -0.547 62.712 63.200 0.099 0.000 0.803 138 S HN 0.030 nan 8.310 nan 0.000 0.480 139 V N 0.720 120.782 119.914 0.246 0.000 2.323 139 V HA -0.024 4.068 4.120 -0.047 0.000 0.244 139 V C 2.265 178.513 176.094 0.257 0.000 1.041 139 V CA 1.445 63.897 62.300 0.253 0.000 1.025 139 V CB -1.025 31.021 31.823 0.371 0.000 0.656 139 V HN 0.347 nan 8.190 nan 0.000 0.451 140 F N 0.741 120.791 119.950 0.167 0.000 2.095 140 F HA -0.236 4.264 4.527 -0.046 0.000 0.298 140 F C 2.619 178.410 175.800 -0.016 0.000 1.104 140 F CA 2.010 60.080 58.000 0.116 0.000 1.232 140 F CB -1.039 38.067 39.000 0.176 0.000 0.987 140 F HN 0.176 nan 8.300 nan 0.000 0.475 141 Q N 0.779 120.722 119.800 0.237 0.000 1.985 141 Q HA -0.232 4.080 4.340 -0.047 0.000 0.207 141 Q C 2.393 178.395 176.000 0.004 0.000 0.996 141 Q CA 3.199 59.065 55.803 0.104 0.000 0.851 141 Q CB -0.673 28.127 28.738 0.104 0.000 0.921 141 Q HN 0.364 nan 8.270 nan 0.000 0.418 142 S N -0.871 114.823 115.700 -0.009 0.000 2.423 142 S HA -0.054 4.388 4.470 -0.047 0.000 0.231 142 S C 1.565 176.078 174.600 -0.145 0.000 1.014 142 S CA 1.018 59.186 58.200 -0.053 0.000 0.965 142 S CB -0.148 63.037 63.200 -0.024 0.000 0.785 142 S HN 0.379 nan 8.310 nan 0.000 0.495 143 K N 0.603 120.827 120.400 -0.294 0.000 2.374 143 K HA 0.241 4.533 4.320 -0.047 0.000 0.196 143 K C 0.995 177.262 176.600 -0.554 0.000 1.023 143 K CA 0.408 56.373 56.287 -0.536 0.000 1.103 143 K CB 0.088 31.982 32.500 -1.010 0.000 0.848 143 K HN 0.550 nan 8.250 nan 0.000 0.528 144 G N 2.014 110.614 108.800 -0.333 0.000 2.221 144 G HA2 -0.254 3.678 3.960 -0.047 0.000 0.265 144 G HA3 -0.254 3.678 3.960 -0.047 0.000 0.265 144 G C -0.455 174.365 174.900 -0.134 0.000 1.041 144 G CA -0.002 44.991 45.100 -0.177 0.000 0.807 144 G HN 0.164 nan 8.290 nan 0.000 0.502 145 Y N 0.630 120.775 120.300 -0.259 0.000 2.319 145 Y HA 0.507 5.029 4.550 -0.047 0.000 0.328 145 Y C 0.854 176.520 175.900 -0.390 0.000 1.133 145 Y CA -1.517 56.269 58.100 -0.523 0.000 1.265 145 Y CB 0.787 38.530 38.460 -1.195 0.000 1.218 145 Y HN 0.210 nan 8.280 nan 0.000 0.508 146 E N 1.808 121.908 120.200 -0.167 0.000 2.191 146 E HA 0.315 4.637 4.350 -0.047 0.000 0.274 146 E C -0.685 175.821 176.600 -0.157 0.000 0.948 146 E CA -1.026 55.315 56.400 -0.098 0.000 0.802 146 E CB 2.454 32.098 29.700 -0.093 0.000 1.137 146 E HN 0.279 nan 8.360 nan 0.000 0.397 147 V N 4.853 124.707 119.914 -0.100 0.000 2.540 147 V HA 0.047 4.139 4.120 -0.047 0.000 0.297 147 V C -1.762 174.090 176.094 -0.403 0.000 1.024 147 V CA -0.665 61.447 62.300 -0.314 0.000 1.105 147 V CB -0.051 31.643 31.823 -0.215 0.000 0.938 147 V HN 0.502 nan 8.190 nan 0.000 0.482 148 P HA 0.365 nan 4.420 nan 0.000 0.293 148 P C 0.024 177.122 177.300 -0.337 0.000 1.300 148 P CA -0.476 62.383 63.100 -0.402 0.000 0.792 148 P CB 1.870 33.374 31.700 -0.326 0.000 0.925 149 A N 3.112 125.823 122.820 -0.183 0.000 2.132 149 A HA 0.166 4.458 4.320 -0.047 0.000 0.213 149 A C 1.016 178.562 177.584 -0.064 0.000 1.154 149 A CA 0.790 52.765 52.037 -0.103 0.000 0.753 149 A CB -0.282 18.681 19.000 -0.063 0.000 0.826 149 A HN 0.659 nan 8.150 nan 0.000 0.469 150 S N -3.373 112.290 115.700 -0.060 0.000 2.632 150 S HA 0.376 4.818 4.470 -0.047 0.000 0.289 150 S C 0.522 175.159 174.600 0.061 0.000 1.115 150 S CA -0.486 57.725 58.200 0.019 0.000 0.889 150 S CB 0.539 63.759 63.200 0.033 0.000 1.116 150 S HN 0.406 nan 8.310 nan 0.000 0.486 151 W N 1.560 122.841 121.300 -0.033 0.000 2.317 151 W HA -0.182 4.450 4.660 -0.047 0.000 0.318 151 W C 1.375 177.918 176.519 0.039 0.000 1.227 151 W CA 2.381 59.742 57.345 0.025 0.000 1.269 151 W CB -0.346 29.140 29.460 0.043 0.000 1.155 151 W HN 0.834 nan 8.180 nan 0.000 0.484 152 E N 0.296 120.572 120.200 0.127 0.000 2.085 152 E HA -0.189 4.133 4.350 -0.047 0.000 0.194 152 E C 2.269 178.793 176.600 -0.126 0.000 0.994 152 E CA 1.645 58.042 56.400 -0.005 0.000 0.801 152 E CB -1.056 28.678 29.700 0.057 0.000 0.743 152 E HN 0.337 nan 8.360 nan 0.000 0.453 153 A N 0.840 123.602 122.820 -0.098 0.000 1.933 153 A HA -0.167 4.125 4.320 -0.047 0.000 0.218 153 A C 2.056 179.523 177.584 -0.194 0.000 1.175 153 A CA 1.092 53.044 52.037 -0.142 0.000 0.628 153 A CB -0.698 18.230 19.000 -0.121 0.000 0.814 153 A HN 0.231 nan 8.150 nan 0.000 0.444 154 F N 0.953 120.661 119.950 -0.404 0.000 2.075 154 F HA -0.172 4.327 4.527 -0.047 0.000 0.297 154 F C 2.004 177.445 175.800 -0.597 0.000 1.113 154 F CA 1.243 58.941 58.000 -0.503 0.000 1.218 154 F CB -0.246 38.399 39.000 -0.592 0.000 0.984 154 F HN 0.140 nan 8.300 nan 0.000 0.472 155 I N 0.599 120.739 120.570 -0.717 0.000 2.226 155 I HA -0.250 3.892 4.170 -0.047 0.000 0.245 155 I C 2.731 178.446 176.117 -0.670 0.000 1.100 155 I CA 1.441 62.235 61.300 -0.844 0.000 1.374 155 I CB -2.151 35.460 38.000 -0.648 0.000 1.057 155 I HN 0.200 nan 8.210 nan 0.000 0.413 156 A N 0.743 123.303 122.820 -0.434 0.000 1.908 156 A HA -0.219 4.073 4.320 -0.047 0.000 0.218 156 A C 2.326 179.681 177.584 -0.381 0.000 1.181 156 A CA 1.627 53.468 52.037 -0.328 0.000 0.627 156 A CB -0.895 17.974 19.000 -0.219 0.000 0.818 156 A HN 0.402 nan 8.150 nan 0.000 0.445 157 L N -0.391 120.566 121.223 -0.443 0.000 2.093 157 L HA 0.020 4.332 4.340 -0.047 0.000 0.208 157 L C 2.559 179.075 176.870 -0.589 0.000 1.085 157 L CA 2.171 56.709 54.840 -0.504 0.000 0.755 157 L CB -0.746 41.017 42.059 -0.493 0.000 0.904 157 L HN 0.304 nan 8.230 nan 0.000 0.435 158 A N -0.354 122.047 122.820 -0.698 0.000 1.969 158 A HA -0.157 4.135 4.320 -0.047 0.000 0.218 158 A C 2.382 179.657 177.584 -0.515 0.000 1.169 158 A CA 1.478 53.100 52.037 -0.690 0.000 0.635 158 A CB -0.489 17.900 19.000 -1.018 0.000 0.810 158 A HN 0.526 nan 8.150 nan 0.000 0.445 159 R N -0.687 119.493 120.500 -0.533 0.000 2.090 159 R HA -0.088 4.224 4.340 -0.047 0.000 0.228 159 R C 2.188 178.399 176.300 -0.149 0.000 1.110 159 R CA 1.404 57.369 56.100 -0.224 0.000 0.973 159 R CB -0.205 29.989 30.300 -0.177 0.000 0.869 159 R HN 0.415 nan 8.270 nan 0.000 0.440 160 K N 1.332 121.601 120.400 -0.218 0.000 2.057 160 K HA -0.056 4.236 4.320 -0.047 0.000 0.207 160 K C 1.929 178.462 176.600 -0.112 0.000 1.049 160 K CA 1.502 57.701 56.287 -0.147 0.000 0.931 160 K CB -0.124 32.272 32.500 -0.173 0.000 0.714 160 K HN 0.021 nan 8.250 nan 0.000 0.440 161 M N 0.208 119.661 119.600 -0.246 0.000 2.080 161 M HA -0.216 4.236 4.480 -0.047 0.000 0.260 161 M C 2.474 178.765 176.300 -0.015 0.000 1.068 161 M CA 1.940 57.156 55.300 -0.141 0.000 1.109 161 M CB -0.323 32.140 32.600 -0.229 0.000 1.342 161 M HN 0.272 nan 8.290 nan 0.000 0.405 162 Q N -0.186 119.603 119.800 -0.018 0.000 2.077 162 Q HA -0.231 4.081 4.340 -0.047 0.000 0.206 162 Q C 2.104 178.125 176.000 0.035 0.000 0.989 162 Q CA 2.434 58.260 55.803 0.039 0.000 0.853 162 Q CB -0.111 28.679 28.738 0.086 0.000 0.907 162 Q HN 0.604 nan 8.270 nan 0.000 0.418 163 S N -0.370 115.343 115.700 0.021 0.000 2.453 163 S HA -0.097 4.345 4.470 -0.047 0.000 0.231 163 S C 1.050 175.670 174.600 0.033 0.000 1.005 163 S CA 1.091 59.305 58.200 0.023 0.000 0.949 163 S CB -0.015 63.192 63.200 0.012 0.000 0.774 163 S HN 0.294 nan 8.310 nan 0.000 0.510 164 D N 1.532 121.963 120.400 0.051 0.000 2.363 164 D HA 0.212 4.824 4.640 -0.047 0.000 0.226 164 D C 1.432 177.772 176.300 0.066 0.000 1.020 164 D CA 0.943 54.986 54.000 0.072 0.000 0.892 164 D CB -0.248 40.635 40.800 0.138 0.000 0.900 164 D HN 0.656 nan 8.370 nan 0.000 0.531 165 G N 0.113 108.947 108.800 0.057 0.000 2.132 165 G HA2 -0.246 3.686 3.960 -0.047 0.000 0.228 165 G HA3 -0.246 3.686 3.960 -0.047 0.000 0.228 165 G C -0.119 174.820 174.900 0.066 0.000 1.000 165 G CA -0.200 44.932 45.100 0.053 0.000 0.693 165 G HN 0.218 nan 8.290 nan 0.000 0.515 166 L N 0.250 121.520 121.223 0.078 0.000 2.334 166 L HA 0.716 5.028 4.340 -0.047 0.000 0.272 166 L C 0.812 177.734 176.870 0.086 0.000 1.020 166 L CA -1.104 53.792 54.840 0.094 0.000 0.812 166 L CB 1.988 44.122 42.059 0.125 0.000 1.264 166 L HN 0.001 nan 8.230 nan 0.000 0.439 167 V N 5.567 125.540 119.914 0.099 0.000 2.479 167 V HA 0.086 4.178 4.120 -0.047 0.000 0.281 167 V C -1.595 174.567 176.094 0.113 0.000 1.031 167 V CA -0.618 61.748 62.300 0.108 0.000 1.038 167 V CB 0.806 32.703 31.823 0.125 0.000 0.981 167 V HN 0.762 nan 8.190 nan 0.000 0.478 168 P HA 0.009 nan 4.420 nan 0.000 0.212 168 P C 0.063 177.423 177.300 0.099 0.000 1.180 168 P CA 0.823 63.948 63.100 0.041 0.000 0.902 168 P CB 0.263 31.963 31.700 -0.000 0.000 0.778 169 L N -0.620 120.685 121.223 0.136 0.000 2.294 169 L HA 0.471 4.783 4.340 -0.047 0.000 0.283 169 L C 0.107 177.143 176.870 0.276 0.000 1.015 169 L CA -1.201 53.770 54.840 0.218 0.000 0.831 169 L CB 1.068 43.253 42.059 0.210 0.000 1.217 169 L HN -0.086 nan 8.230 nan 0.000 0.420 170 A N 3.649 126.645 122.820 0.293 0.000 2.540 170 A HA 0.365 4.657 4.320 -0.047 0.000 0.239 170 A C -0.853 176.998 177.584 0.444 0.000 1.061 170 A CA 0.526 52.748 52.037 0.309 0.000 0.758 170 A CB -0.022 19.131 19.000 0.255 0.000 0.991 170 A HN 0.505 nan 8.150 nan 0.000 0.502 171 F N 1.287 121.361 119.950 0.206 0.000 2.588 171 F HA 0.597 5.096 4.527 -0.046 0.000 0.314 171 F C -0.308 175.609 175.800 0.195 0.000 1.134 171 F CA -0.373 57.770 58.000 0.237 0.000 0.961 171 F CB 1.751 40.913 39.000 0.271 0.000 1.239 171 F HN 0.879 nan 8.300 nan 0.000 0.448 172 A N 3.894 126.470 122.820 -0.408 0.000 2.427 172 A HA 0.604 4.896 4.320 -0.047 0.000 0.298 172 A C -1.155 176.154 177.584 -0.459 0.000 1.036 172 A CA -0.356 51.495 52.037 -0.310 0.000 0.701 172 A CB 1.496 20.456 19.000 -0.066 0.000 1.250 172 A HN 0.664 nan 8.150 nan 0.000 0.412 173 D N 0.869 121.072 120.400 -0.328 0.000 2.602 173 D HA 0.102 4.714 4.640 -0.047 0.000 0.265 173 D C 1.100 177.330 176.300 -0.118 0.000 1.454 173 D CA 0.036 53.907 54.000 -0.216 0.000 0.795 173 D CB 0.335 41.048 40.800 -0.145 0.000 1.140 173 D HN 0.548 nan 8.370 nan 0.000 0.486 174 K N 0.252 120.588 120.400 -0.108 0.000 2.209 174 K HA -0.095 4.197 4.320 -0.047 0.000 0.204 174 K C 0.534 177.097 176.600 -0.062 0.000 1.048 174 K CA 1.069 57.319 56.287 -0.062 0.000 0.940 174 K CB 0.221 32.690 32.500 -0.051 0.000 0.729 174 K HN 0.118 nan 8.250 nan 0.000 0.451 175 D N -0.777 119.540 120.400 -0.138 0.000 2.363 175 D HA -0.011 4.601 4.640 -0.047 0.000 0.220 175 D C 1.283 177.465 176.300 -0.196 0.000 0.994 175 D CA 1.068 54.959 54.000 -0.182 0.000 0.890 175 D CB 0.620 41.184 40.800 -0.393 0.000 0.906 175 D HN 0.534 nan 8.370 nan 0.000 0.530 176 G N 1.268 109.994 108.800 -0.122 0.000 2.900 176 G HA2 -0.320 3.612 3.960 -0.047 0.000 0.223 176 G HA3 -0.320 3.612 3.960 -0.047 0.000 0.223 176 G C 1.228 176.208 174.900 0.133 0.000 1.293 176 G CA 0.360 45.484 45.100 0.040 0.000 0.792 176 G HN 0.404 nan 8.290 nan 0.000 0.527 177 W N 0.720 122.159 121.300 0.231 0.000 2.467 177 W HA 0.238 4.871 4.660 -0.045 0.000 0.275 177 W C -0.893 175.890 176.519 0.439 0.000 1.239 177 W CA 1.351 58.883 57.345 0.312 0.000 1.266 177 W CB -1.636 27.994 29.460 0.283 0.000 1.112 177 W HN 0.384 nan 8.180 nan 0.000 0.576 178 P HA -0.102 nan 4.420 nan 0.000 0.218 178 P C 2.042 179.709 177.300 0.612 0.000 1.149 178 P CA 3.359 66.663 63.100 0.340 0.000 0.817 178 P CB -0.290 31.317 31.700 -0.155 0.000 0.785 179 A N -0.905 122.201 122.820 0.477 0.000 2.119 179 A HA -0.047 4.245 4.320 -0.047 0.000 0.216 179 A C 2.020 179.970 177.584 0.610 0.000 1.152 179 A CA 0.693 53.142 52.037 0.686 0.000 0.708 179 A CB -1.407 18.029 19.000 0.728 0.000 0.805 179 A HN 0.110 nan 8.150 nan 0.000 0.460 180 L N -0.672 120.807 121.223 0.426 0.000 2.187 180 L HA -0.171 4.141 4.340 -0.047 0.000 0.213 180 L C 2.683 179.478 176.870 -0.126 0.000 1.100 180 L CA 1.124 56.041 54.840 0.128 0.000 0.765 180 L CB -0.832 41.177 42.059 -0.084 0.000 0.904 180 L HN 0.496 nan 8.230 nan 0.000 0.437 181 G N -0.721 108.097 108.800 0.031 0.000 2.422 181 G HA2 -0.202 3.730 3.960 -0.047 0.000 0.218 181 G HA3 -0.202 3.730 3.960 -0.047 0.000 0.218 181 G C 1.589 176.620 174.900 0.218 0.000 1.140 181 G CA 1.137 46.218 45.100 -0.030 0.000 0.775 181 G HN 0.275 nan 8.290 nan 0.000 0.545 182 T N 0.445 115.118 114.554 0.198 0.000 2.857 182 T HA -0.046 4.276 4.350 -0.047 0.000 0.266 182 T C 1.881 176.219 174.700 -0.604 0.000 1.048 182 T CA 0.845 62.755 62.100 -0.316 0.000 1.139 182 T CB -0.233 68.286 68.868 -0.581 0.000 0.874 182 T HN 0.276 nan 8.240 nan 0.000 0.455 183 F N 2.500 122.186 119.950 -0.439 0.000 2.102 183 F HA -0.150 4.350 4.527 -0.046 0.000 0.298 183 F C 1.921 177.515 175.800 -0.344 0.000 1.105 183 F CA 1.418 59.230 58.000 -0.314 0.000 1.239 183 F CB -0.288 38.709 39.000 -0.004 0.000 0.991 183 F HN 0.022 nan 8.300 nan 0.000 0.474 184 D N 0.651 120.968 120.400 -0.138 0.000 2.127 184 D HA -0.252 4.360 4.640 -0.047 0.000 0.190 184 D C 2.163 178.124 176.300 -0.564 0.000 1.000 184 D CA 1.986 55.755 54.000 -0.386 0.000 0.839 184 D CB -0.663 39.898 40.800 -0.399 0.000 0.955 184 D HN 0.371 nan 8.370 nan 0.000 0.446 185 I N 0.398 120.672 120.570 -0.495 0.000 2.353 185 I HA -0.142 4.000 4.170 -0.047 0.000 0.248 185 I C 2.178 177.889 176.117 -0.677 0.000 1.119 185 I CA 0.790 61.750 61.300 -0.567 0.000 1.417 185 I CB -0.144 37.422 38.000 -0.723 0.000 1.078 185 I HN -0.022 nan 8.210 nan 0.000 0.421 186 L N 0.136 120.895 121.223 -0.773 0.000 2.012 186 L HA -0.265 4.047 4.340 -0.047 0.000 0.210 186 L C 2.345 178.870 176.870 -0.575 0.000 1.073 186 L CA 1.726 56.182 54.840 -0.639 0.000 0.748 186 L CB -1.021 40.643 42.059 -0.658 0.000 0.891 186 L HN 0.325 nan 8.230 nan 0.000 0.431 187 N N 0.421 118.696 118.700 -0.709 0.000 2.084 187 N HA -0.163 4.549 4.740 -0.047 0.000 0.190 187 N C 1.865 177.121 175.510 -0.423 0.000 1.030 187 N CA 1.398 54.100 53.050 -0.580 0.000 0.849 187 N CB -0.217 37.925 38.487 -0.575 0.000 1.012 187 N HN 0.196 nan 8.380 nan 0.000 0.423 188 L N -0.022 120.942 121.223 -0.432 0.000 2.141 188 L HA -0.070 4.242 4.340 -0.047 0.000 0.209 188 L C 2.414 179.208 176.870 -0.125 0.000 1.094 188 L CA 0.784 55.464 54.840 -0.267 0.000 0.763 188 L CB -0.207 41.748 42.059 -0.172 0.000 0.908 188 L HN 0.135 nan 8.230 nan 0.000 0.437 189 R N -0.098 120.313 120.500 -0.148 0.000 2.075 189 R HA 0.031 4.343 4.340 -0.047 0.000 0.226 189 R C 2.149 178.456 176.300 0.011 0.000 1.114 189 R CA 1.259 57.349 56.100 -0.018 0.000 0.972 189 R CB -0.315 29.970 30.300 -0.026 0.000 0.869 189 R HN 0.378 nan 8.270 nan 0.000 0.437 190 I N 0.053 120.542 120.570 -0.135 0.000 2.429 190 I HA -0.117 4.025 4.170 -0.047 0.000 0.247 190 I C 1.120 177.180 176.117 -0.095 0.000 1.099 190 I CA 1.147 62.377 61.300 -0.116 0.000 1.422 190 I CB 0.003 37.857 38.000 -0.243 0.000 1.112 190 I HN 0.149 nan 8.210 nan 0.000 0.430 191 N N -0.484 118.008 118.700 -0.346 0.000 2.348 191 N HA 0.267 4.979 4.740 -0.047 0.000 0.183 191 N C 0.428 175.433 175.510 -0.842 0.000 1.094 191 N CA 0.483 53.204 53.050 -0.548 0.000 0.885 191 N CB 1.013 39.002 38.487 -0.830 0.000 1.065 191 N HN 0.346 nan 8.380 nan 0.000 0.472 192 G N 0.363 108.588 108.800 -0.957 0.000 2.710 192 G HA2 -0.328 3.605 3.960 -0.047 0.000 0.668 192 G HA3 -0.328 3.605 3.960 -0.047 0.000 0.668 192 G C -0.209 174.359 174.900 -0.554 0.000 1.320 192 G CA -0.160 44.270 45.100 -1.116 0.000 0.860 192 G HN 0.211 nan 8.290 nan 0.000 0.538 193 Y N 0.359 120.127 120.300 -0.887 0.000 2.206 193 Y HA 0.071 4.593 4.550 -0.047 0.000 0.292 193 Y C 2.600 178.277 175.900 -0.372 0.000 1.123 193 Y CA 2.442 60.057 58.100 -0.809 0.000 1.142 193 Y CB -0.009 37.552 38.460 -1.499 0.000 1.006 193 Y HN 0.516 nan 8.280 nan 0.000 0.518 194 D N -0.470 119.817 120.400 -0.189 0.000 2.123 194 D HA -0.255 4.357 4.640 -0.047 0.000 0.196 194 D C 1.881 178.070 176.300 -0.185 0.000 0.992 194 D CA 1.766 55.679 54.000 -0.145 0.000 0.833 194 D CB -0.823 39.975 40.800 -0.003 0.000 0.954 194 D HN 0.521 nan 8.370 nan 0.000 0.455 195 Y N 0.440 120.578 120.300 -0.269 0.000 2.181 195 Y HA -0.271 4.251 4.550 -0.046 0.000 0.288 195 Y C 2.514 178.236 175.900 -0.297 0.000 1.146 195 Y CA 1.994 59.940 58.100 -0.257 0.000 1.164 195 Y CB -0.253 38.066 38.460 -0.235 0.000 0.982 195 Y HN 0.069 nan 8.280 nan 0.000 0.515 196 H N -0.171 118.747 119.070 -0.253 0.000 2.353 196 H HA -0.153 4.376 4.556 -0.046 0.000 0.300 196 H C 1.929 176.995 175.328 -0.436 0.000 1.090 196 H CA 2.347 58.200 56.048 -0.325 0.000 1.327 196 H CB -0.257 29.310 29.762 -0.325 0.000 1.383 196 H HN 0.314 nan 8.280 nan 0.000 0.508 197 I N 0.662 120.866 120.570 -0.610 0.000 2.353 197 I HA -0.160 3.982 4.170 -0.047 0.000 0.248 197 I C 2.184 178.003 176.117 -0.497 0.000 1.119 197 I CA 1.012 61.954 61.300 -0.596 0.000 1.417 197 I CB -0.912 36.746 38.000 -0.570 0.000 1.078 197 I HN 0.276 nan 8.210 nan 0.000 0.421 198 K N 0.542 120.660 120.400 -0.470 0.000 2.020 198 K HA -0.238 4.054 4.320 -0.047 0.000 0.212 198 K C 2.090 178.346 176.600 -0.572 0.000 1.050 198 K CA 1.462 57.468 56.287 -0.468 0.000 0.929 198 K CB -0.452 31.772 32.500 -0.461 0.000 0.714 198 K HN 0.093 nan 8.250 nan 0.000 0.443 199 L N 1.005 121.794 121.223 -0.724 0.000 2.042 199 L HA -0.198 4.114 4.340 -0.047 0.000 0.210 199 L C 2.087 178.566 176.870 -0.652 0.000 1.076 199 L CA 1.737 56.085 54.840 -0.820 0.000 0.749 199 L CB -0.322 41.172 42.059 -0.941 0.000 0.893 199 L HN 0.225 nan 8.230 nan 0.000 0.432 200 M N -0.697 118.563 119.600 -0.567 0.000 2.213 200 M HA -0.200 4.252 4.480 -0.047 0.000 0.263 200 M C 1.945 178.075 176.300 -0.283 0.000 1.062 200 M CA 1.593 56.672 55.300 -0.368 0.000 1.105 200 M CB -1.000 31.338 32.600 -0.438 0.000 1.385 200 M HN 0.265 nan 8.290 nan 0.000 0.417 201 K N -1.510 118.665 120.400 -0.375 0.000 2.404 201 K HA -0.021 4.271 4.320 -0.047 0.000 0.194 201 K C 0.036 176.313 176.600 -0.538 0.000 1.023 201 K CA -0.017 56.072 56.287 -0.331 0.000 1.094 201 K CB -0.220 32.118 32.500 -0.270 0.000 0.841 201 K HN 0.220 nan 8.250 nan 0.000 0.523 202 H N 0.780 119.362 119.070 -0.814 0.000 2.820 202 H HA -0.160 4.368 4.556 -0.047 0.000 0.295 202 H C -0.033 174.973 175.328 -0.537 0.000 1.187 202 H CA 0.970 56.513 56.048 -0.842 0.000 1.144 202 H CB -1.667 27.229 29.762 -1.443 0.000 1.354 202 H HN 0.412 nan 8.280 nan 0.000 0.395 203 E N -0.806 119.090 120.200 -0.508 0.000 2.489 203 E HA 0.239 4.561 4.350 -0.047 0.000 0.193 203 E C -0.043 176.293 176.600 -0.441 0.000 1.057 203 E CA 0.656 56.801 56.400 -0.424 0.000 0.866 203 E CB 0.953 30.463 29.700 -0.315 0.000 0.916 203 E HN 0.171 nan 8.360 nan 0.000 0.500 204 V N 2.078 121.671 119.914 -0.535 0.000 2.789 204 V HA 0.301 4.393 4.120 -0.047 0.000 0.311 204 V C -2.441 173.350 176.094 -0.506 0.000 1.073 204 V CA -2.164 59.837 62.300 -0.498 0.000 0.921 204 V CB 2.362 33.804 31.823 -0.637 0.000 1.009 204 V HN -0.041 nan 8.190 nan 0.000 0.426 205 P HA 0.218 nan 4.420 nan 0.000 0.279 205 P C -0.237 176.999 177.300 -0.108 0.000 1.252 205 P CA -0.359 62.651 63.100 -0.150 0.000 0.811 205 P CB 0.898 32.568 31.700 -0.049 0.000 1.035 206 W N 0.104 121.435 121.300 0.051 0.000 2.937 206 W HA -0.045 4.586 4.660 -0.048 0.000 0.245 206 W C 1.911 178.482 176.519 0.087 0.000 1.306 206 W CA 1.325 58.708 57.345 0.064 0.000 1.470 206 W CB -0.865 28.618 29.460 0.039 0.000 1.132 206 W HN 0.346 nan 8.180 nan 0.000 0.675 207 T N -3.490 111.207 114.554 0.238 0.000 3.113 207 T HA -0.033 4.289 4.350 -0.047 0.000 0.256 207 T C 0.359 175.136 174.700 0.128 0.000 1.131 207 T CA -0.041 62.159 62.100 0.166 0.000 1.074 207 T CB -0.294 68.643 68.868 0.115 0.000 0.944 207 T HN -0.083 nan 8.240 nan 0.000 0.516 208 D N 3.158 123.622 120.400 0.107 0.000 2.488 208 D HA 0.070 4.682 4.640 -0.047 0.000 0.238 208 D C -0.974 175.402 176.300 0.128 0.000 1.138 208 D CA -1.597 52.461 54.000 0.097 0.000 0.873 208 D CB 1.075 41.931 40.800 0.094 0.000 1.183 208 D HN 0.005 nan 8.370 nan 0.000 0.458 209 P HA -0.134 nan 4.420 nan 0.000 0.218 209 P C 1.277 178.603 177.300 0.043 0.000 1.146 209 P CA 1.067 64.207 63.100 0.067 0.000 0.813 209 P CB 0.023 31.744 31.700 0.035 0.000 0.778 210 G N 0.255 109.072 108.800 0.029 0.000 2.422 210 G HA2 -0.194 3.738 3.960 -0.047 0.000 0.218 210 G HA3 -0.194 3.738 3.960 -0.047 0.000 0.218 210 G C 1.679 176.570 174.900 -0.016 0.000 1.146 210 G CA 0.585 45.616 45.100 -0.115 0.000 0.769 210 G HN 0.187 nan 8.290 nan 0.000 0.547 211 V N 1.135 121.150 119.914 0.168 0.000 2.427 211 V HA -0.172 3.920 4.120 -0.047 0.000 0.248 211 V C 3.132 179.394 176.094 0.280 0.000 1.051 211 V CA 2.263 64.723 62.300 0.267 0.000 1.048 211 V CB -0.978 31.104 31.823 0.431 0.000 0.666 211 V HN 0.384 nan 8.190 nan 0.000 0.456 212 T N -0.222 114.469 114.554 0.229 0.000 2.720 212 T HA -0.251 4.071 4.350 -0.047 0.000 0.268 212 T C 1.925 176.710 174.700 0.143 0.000 1.037 212 T CA 1.639 63.868 62.100 0.214 0.000 1.144 212 T CB -0.261 68.690 68.868 0.138 0.000 0.864 212 T HN 0.466 nan 8.240 nan 0.000 0.444 213 K N 0.446 120.872 120.400 0.043 0.000 2.103 213 K HA -0.061 4.231 4.320 -0.047 0.000 0.207 213 K C 2.335 178.884 176.600 -0.085 0.000 1.048 213 K CA 0.912 57.180 56.287 -0.032 0.000 0.930 213 K CB -0.460 31.982 32.500 -0.096 0.000 0.716 213 K HN 0.150 nan 8.250 nan 0.000 0.444 214 V N 0.757 120.579 119.914 -0.153 0.000 2.261 214 V HA -0.244 3.848 4.120 -0.047 0.000 0.246 214 V C 1.945 177.925 176.094 -0.190 0.000 1.047 214 V CA 1.830 63.935 62.300 -0.326 0.000 1.015 214 V CB -0.488 30.950 31.823 -0.641 0.000 0.642 214 V HN 0.204 nan 8.190 nan 0.000 0.446 215 F N 0.087 120.066 119.950 0.049 0.000 2.216 215 F HA -0.163 4.335 4.527 -0.047 0.000 0.300 215 F C 2.346 178.227 175.800 0.135 0.000 1.085 215 F CA 1.520 59.514 58.000 -0.009 0.000 1.326 215 F CB -0.332 38.552 39.000 -0.193 0.000 1.027 215 F HN 0.208 nan 8.300 nan 0.000 0.497 216 D N -0.198 120.354 120.400 0.252 0.000 2.097 216 D HA -0.193 4.419 4.640 -0.047 0.000 0.197 216 D C 2.137 178.563 176.300 0.209 0.000 0.984 216 D CA 1.063 55.192 54.000 0.216 0.000 0.826 216 D CB -0.435 40.441 40.800 0.126 0.000 0.973 216 D HN 0.225 nan 8.370 nan 0.000 0.460 217 Q N -0.454 119.403 119.800 0.094 0.000 2.135 217 Q HA -0.156 4.156 4.340 -0.047 0.000 0.204 217 Q C 1.840 178.025 176.000 0.309 0.000 0.981 217 Q CA 1.186 56.994 55.803 0.009 0.000 0.856 217 Q CB -0.308 28.235 28.738 -0.324 0.000 0.902 217 Q HN 0.339 nan 8.270 nan 0.000 0.425 218 W N 0.965 122.365 121.300 0.166 0.000 2.402 218 W HA -0.067 4.564 4.660 -0.047 0.000 0.286 218 W C 1.604 178.400 176.519 0.461 0.000 1.221 218 W CA 1.274 58.823 57.345 0.339 0.000 1.257 218 W CB -0.279 29.363 29.460 0.304 0.000 1.120 218 W HN 0.185 nan 8.180 nan 0.000 0.551 219 R N 0.045 120.956 120.500 0.684 0.000 2.105 219 R HA -0.217 4.095 4.340 -0.047 0.000 0.239 219 R C 2.162 178.668 176.300 0.344 0.000 1.135 219 R CA 2.008 58.371 56.100 0.439 0.000 0.967 219 R CB -0.697 29.804 30.300 0.336 0.000 0.861 219 R HN 0.261 nan 8.270 nan 0.000 0.442 220 E N 0.732 121.173 120.200 0.402 0.000 2.047 220 E HA -0.203 4.119 4.350 -0.047 0.000 0.191 220 E C 1.883 178.762 176.600 0.465 0.000 0.987 220 E CA 0.877 57.522 56.400 0.408 0.000 0.799 220 E CB -0.024 29.977 29.700 0.501 0.000 0.752 220 E HN 0.148 nan 8.360 nan 0.000 0.449 221 L N 0.904 122.494 121.223 0.612 0.000 2.131 221 L HA -0.065 4.247 4.340 -0.047 0.000 0.210 221 L C 2.216 179.325 176.870 0.398 0.000 1.092 221 L CA 2.019 57.180 54.840 0.535 0.000 0.759 221 L CB -0.638 41.792 42.059 0.618 0.000 0.903 221 L HN 0.225 nan 8.230 nan 0.000 0.435 222 A N -0.587 122.470 122.820 0.395 0.000 2.019 222 A HA -0.048 4.244 4.320 -0.047 0.000 0.219 222 A C 2.345 179.946 177.584 0.027 0.000 1.164 222 A CA 1.375 53.551 52.037 0.231 0.000 0.644 222 A CB -0.956 18.122 19.000 0.130 0.000 0.805 222 A HN 0.532 nan 8.150 nan 0.000 0.449 223 A N -2.002 120.741 122.820 -0.129 0.000 2.209 223 A HA 0.142 4.434 4.320 -0.047 0.000 0.212 223 A C 1.364 178.631 177.584 -0.529 0.000 1.158 223 A CA 0.908 52.718 52.037 -0.378 0.000 0.742 223 A CB -0.533 18.140 19.000 -0.545 0.000 0.790 223 A HN 0.604 nan 8.150 nan 0.000 0.472 224 Y N -0.486 119.814 120.300 -0.001 0.000 2.531 224 Y HA 0.255 4.777 4.550 -0.047 0.000 0.249 224 Y C 0.651 176.546 175.900 -0.009 0.000 1.168 224 Y CA -0.552 57.522 58.100 -0.045 0.000 1.226 224 Y CB 0.078 38.449 38.460 -0.149 0.000 1.177 224 Y HN 0.287 nan 8.280 nan 0.000 0.527 225 Q N 1.264 121.133 119.800 0.116 0.000 2.243 225 Q HA 0.158 4.470 4.340 -0.047 0.000 0.252 225 Q C -0.185 175.931 176.000 0.194 0.000 0.909 225 Q CA -0.601 55.272 55.803 0.116 0.000 0.922 225 Q CB 1.334 30.020 28.738 -0.088 0.000 1.215 225 Q HN 0.262 nan 8.270 nan 0.000 0.427 226 Q N 2.527 122.490 119.800 0.272 0.000 2.398 226 Q HA -0.132 4.180 4.340 -0.047 0.000 0.329 226 Q C -0.602 175.544 176.000 0.244 0.000 1.079 226 Q CA 0.830 56.781 55.803 0.247 0.000 1.041 226 Q CB 0.515 29.415 28.738 0.270 0.000 1.084 226 Q HN 0.331 nan 8.270 nan 0.000 0.386 227 K N 1.359 121.850 120.400 0.153 0.000 2.230 227 K HA 0.123 4.415 4.320 -0.047 0.000 0.253 227 K C 0.749 177.418 176.600 0.114 0.000 1.008 227 K CA 0.682 57.041 56.287 0.119 0.000 0.910 227 K CB 0.341 32.883 32.500 0.070 0.000 0.994 227 K HN 0.935 nan 8.250 nan 0.000 0.495 228 G N 0.270 109.121 108.800 0.086 0.000 2.179 228 G HA2 -0.330 3.602 3.960 -0.047 0.000 0.257 228 G HA3 -0.330 3.602 3.960 -0.047 0.000 0.257 228 G C 0.766 175.701 174.900 0.059 0.000 1.010 228 G CA 0.555 45.690 45.100 0.059 0.000 0.736 228 G HN 0.676 nan 8.290 nan 0.000 0.513 229 A N 0.015 122.893 122.820 0.097 0.000 1.969 229 A HA 0.029 4.321 4.320 -0.047 0.000 0.218 229 A C 1.992 179.553 177.584 -0.038 0.000 1.169 229 A CA 1.910 53.971 52.037 0.040 0.000 0.635 229 A CB -0.410 18.666 19.000 0.127 0.000 0.810 229 A HN 0.651 nan 8.150 nan 0.000 0.445 230 N N -0.536 118.167 118.700 0.006 0.000 2.520 230 N HA -0.035 4.677 4.740 -0.047 0.000 0.185 230 N C 1.359 176.861 175.510 -0.014 0.000 1.068 230 N CA 0.490 53.536 53.050 -0.007 0.000 0.911 230 N CB -0.066 38.431 38.487 0.016 0.000 0.961 230 N HN 0.497 nan 8.380 nan 0.000 0.446 231 G N 0.034 108.829 108.800 -0.009 0.000 3.088 231 G HA2 0.033 3.965 3.960 -0.047 0.000 0.217 231 G HA3 0.033 3.965 3.960 -0.047 0.000 0.217 231 G C 0.334 175.219 174.900 -0.025 0.000 1.159 231 G CA -0.325 44.767 45.100 -0.012 0.000 0.760 231 G HN 0.084 nan 8.290 nan 0.000 0.550 232 R N 1.383 121.861 120.500 -0.038 0.000 2.387 232 R HA 0.437 4.749 4.340 -0.047 0.000 0.314 232 R C 0.202 176.457 176.300 -0.076 0.000 0.958 232 R CA -0.356 55.716 56.100 -0.047 0.000 0.846 232 R CB 0.945 31.230 30.300 -0.025 0.000 1.147 232 R HN 0.148 nan 8.270 nan 0.000 0.447 233 T N 1.318 115.814 114.554 -0.097 0.000 2.898 233 T HA 0.038 4.360 4.350 -0.047 0.000 0.301 233 T C 1.586 176.204 174.700 -0.136 0.000 1.049 233 T CA -0.691 61.319 62.100 -0.151 0.000 1.095 233 T CB 0.580 69.314 68.868 -0.223 0.000 0.976 233 T HN 0.887 nan 8.240 nan 0.000 0.539 234 W N 1.642 122.848 121.300 -0.157 0.000 2.425 234 W HA -0.094 4.537 4.660 -0.048 0.000 0.277 234 W C 1.208 177.667 176.519 -0.100 0.000 1.231 234 W CA 0.531 57.786 57.345 -0.150 0.000 1.248 234 W CB -0.781 28.550 29.460 -0.215 0.000 1.117 234 W HN 0.623 nan 8.180 nan 0.000 0.568 235 Q N 1.331 120.650 119.800 -0.801 0.000 2.124 235 Q HA -0.167 4.145 4.340 -0.047 0.000 0.202 235 Q C 1.776 177.610 176.000 -0.277 0.000 0.977 235 Q CA 2.328 57.671 55.803 -0.767 0.000 0.850 235 Q CB -0.506 27.691 28.738 -0.902 0.000 0.901 235 Q HN 0.159 nan 8.270 nan 0.000 0.429 236 D N -0.406 119.873 120.400 -0.201 0.000 2.183 236 D HA -0.044 4.568 4.640 -0.047 0.000 0.203 236 D C 1.640 177.931 176.300 -0.016 0.000 0.969 236 D CA 1.118 55.058 54.000 -0.098 0.000 0.842 236 D CB -0.100 40.650 40.800 -0.084 0.000 0.957 236 D HN 0.272 nan 8.370 nan 0.000 0.484 237 A N 1.154 123.994 122.820 0.034 0.000 1.877 237 A HA -0.056 4.236 4.320 -0.047 0.000 0.216 237 A C 2.323 179.989 177.584 0.136 0.000 1.186 237 A CA 2.129 54.234 52.037 0.113 0.000 0.620 237 A CB -0.739 18.359 19.000 0.163 0.000 0.822 237 A HN 0.221 nan 8.150 nan 0.000 0.443 238 A N -0.467 122.449 122.820 0.160 0.000 1.972 238 A HA -0.171 4.121 4.320 -0.047 0.000 0.219 238 A C 2.124 179.751 177.584 0.072 0.000 1.169 238 A CA 1.977 54.115 52.037 0.168 0.000 0.635 238 A CB -0.430 18.723 19.000 0.254 0.000 0.810 238 A HN 0.558 nan 8.150 nan 0.000 0.446 239 K N -0.355 120.042 120.400 -0.004 0.000 2.057 239 K HA -0.054 4.238 4.320 -0.047 0.000 0.206 239 K C 2.144 178.725 176.600 -0.032 0.000 1.050 239 K CA 1.076 57.324 56.287 -0.066 0.000 0.935 239 K CB -0.291 32.160 32.500 -0.083 0.000 0.715 239 K HN 0.379 nan 8.250 nan 0.000 0.439 240 A N 1.198 124.031 122.820 0.022 0.000 1.933 240 A HA -0.143 4.149 4.320 -0.047 0.000 0.218 240 A C 1.995 179.630 177.584 0.085 0.000 1.175 240 A CA 1.161 53.229 52.037 0.052 0.000 0.628 240 A CB -0.477 18.570 19.000 0.079 0.000 0.814 240 A HN 0.374 nan 8.150 nan 0.000 0.444 241 L N 0.025 121.322 121.223 0.123 0.000 2.005 241 L HA -0.107 4.205 4.340 -0.047 0.000 0.207 241 L C 2.277 179.230 176.870 0.140 0.000 1.072 241 L CA 2.672 57.625 54.840 0.188 0.000 0.744 241 L CB -0.659 41.561 42.059 0.268 0.000 0.895 241 L HN 0.575 nan 8.230 nan 0.000 0.433 242 E N -0.525 119.659 120.200 -0.027 0.000 2.153 242 E HA -0.248 4.074 4.350 -0.047 0.000 0.194 242 E C 1.503 177.995 176.600 -0.179 0.000 0.988 242 E CA 1.549 57.718 56.400 -0.385 0.000 0.811 242 E CB -0.166 29.006 29.700 -0.880 0.000 0.746 242 E HN 0.701 nan 8.360 nan 0.000 0.466 243 N N -0.082 118.566 118.700 -0.088 0.000 2.398 243 N HA 0.017 4.729 4.740 -0.047 0.000 0.188 243 N C -0.419 175.104 175.510 0.021 0.000 1.122 243 N CA 0.077 53.103 53.050 -0.040 0.000 0.866 243 N CB 0.263 38.727 38.487 -0.038 0.000 0.970 243 N HN 0.053 nan 8.380 nan 0.000 0.462 244 K N -0.668 119.771 120.400 0.064 0.000 3.339 244 K HA -0.256 4.036 4.320 -0.047 0.000 0.299 244 K C 0.342 177.008 176.600 0.109 0.000 1.270 244 K CA 0.511 56.865 56.287 0.112 0.000 0.875 244 K CB -1.359 31.201 32.500 0.100 0.000 1.298 244 K HN 0.362 nan 8.250 nan 0.000 0.485 245 Q N -0.338 119.519 119.800 0.094 0.000 2.389 245 Q HA 0.155 4.467 4.340 -0.047 0.000 0.204 245 Q C 0.559 176.632 176.000 0.121 0.000 0.944 245 Q CA 0.906 56.765 55.803 0.092 0.000 0.908 245 Q CB 0.600 29.379 28.738 0.068 0.000 1.002 245 Q HN 0.446 nan 8.270 nan 0.000 0.493 246 A N -1.078 121.833 122.820 0.151 0.000 2.384 246 A HA 0.665 4.957 4.320 -0.047 0.000 0.312 246 A C 0.727 178.452 177.584 0.236 0.000 1.113 246 A CA -0.225 51.921 52.037 0.182 0.000 0.779 246 A CB 1.221 20.335 19.000 0.190 0.000 1.307 246 A HN 0.191 nan 8.150 nan 0.000 0.436 247 G N -0.004 108.943 108.800 0.244 0.000 2.459 247 G HA2 0.371 4.303 3.960 -0.047 0.000 0.213 247 G HA3 0.371 4.303 3.960 -0.047 0.000 0.213 247 G C 0.504 175.669 174.900 0.442 0.000 1.155 247 G CA 1.166 46.464 45.100 0.330 0.000 0.811 247 G HN 0.935 nan 8.290 nan 0.000 0.534 248 M N -2.007 117.813 119.600 0.366 0.000 2.721 248 M HA 0.721 5.173 4.480 -0.047 0.000 0.271 248 M C -1.632 174.881 176.300 0.354 0.000 1.259 248 M CA -0.955 54.588 55.300 0.405 0.000 0.835 248 M CB 2.255 35.138 32.600 0.470 0.000 1.689 248 M HN -0.049 nan 8.290 nan 0.000 0.470 249 M N 2.103 121.922 119.600 0.364 0.000 2.322 249 M HA 0.542 4.994 4.480 -0.047 0.000 0.286 249 M C -2.345 174.198 176.300 0.405 0.000 1.111 249 M CA -0.524 55.000 55.300 0.373 0.000 0.941 249 M CB 2.737 35.518 32.600 0.302 0.000 1.671 249 M HN 0.795 nan 8.290 nan 0.000 0.470 250 F N 5.098 125.222 119.950 0.291 0.000 2.371 250 F HA 0.558 5.057 4.527 -0.046 0.000 0.363 250 F C -0.521 175.384 175.800 0.174 0.000 1.122 250 F CA 0.447 58.604 58.000 0.262 0.000 1.129 250 F CB 0.471 39.705 39.000 0.388 0.000 1.173 250 F HN 0.697 nan 8.300 nan 0.000 0.489 251 Q N 2.537 121.987 119.800 -0.584 0.000 2.813 251 Q HA 0.431 4.743 4.340 -0.047 0.000 0.338 251 Q C -0.780 174.296 176.000 -1.538 0.000 0.785 251 Q CA -1.069 53.938 55.803 -1.326 0.000 0.834 251 Q CB 1.664 29.894 28.738 -0.847 0.000 1.329 251 Q HN 0.721 nan 8.270 nan 0.000 0.511 252 G N 0.065 107.653 108.800 -2.020 0.000 2.444 252 G HA2 0.268 4.200 3.960 -0.047 0.000 0.268 252 G HA3 0.268 4.200 3.960 -0.047 0.000 0.268 252 G C 0.809 175.376 174.900 -0.555 0.000 1.203 252 G CA 0.282 44.712 45.100 -1.116 0.000 0.835 252 G HN 0.562 nan 8.290 nan 0.000 0.543 253 S N 0.881 116.473 115.700 -0.180 0.000 2.423 253 S HA -0.197 4.245 4.470 -0.047 0.000 0.231 253 S C 1.858 176.202 174.600 -0.427 0.000 1.014 253 S CA 1.141 59.215 58.200 -0.210 0.000 0.965 253 S CB -0.384 62.877 63.200 0.102 0.000 0.785 253 S HN 0.713 nan 8.310 nan 0.000 0.495 254 N N 1.272 119.542 118.700 -0.717 0.000 2.205 254 N HA -0.209 4.503 4.740 -0.047 0.000 0.186 254 N C 1.657 176.758 175.510 -0.682 0.000 1.015 254 N CA 1.633 54.226 53.050 -0.762 0.000 0.862 254 N CB -0.043 37.512 38.487 -1.553 0.000 0.986 254 N HN 0.611 nan 8.380 nan 0.000 0.429 255 Q N -0.254 119.060 119.800 -0.810 0.000 2.123 255 Q HA 0.076 4.388 4.340 -0.047 0.000 0.193 255 Q C 2.344 177.956 176.000 -0.647 0.000 0.981 255 Q CA 0.743 55.946 55.803 -0.999 0.000 0.833 255 Q CB -0.235 27.503 28.738 -1.667 0.000 0.914 255 Q HN 0.031 nan 8.270 nan 0.000 0.484 256 V N 1.228 120.720 119.914 -0.703 0.000 2.261 256 V HA -0.268 3.824 4.120 -0.047 0.000 0.246 256 V C 2.163 177.947 176.094 -0.517 0.000 1.047 256 V CA 2.047 64.011 62.300 -0.559 0.000 1.015 256 V CB -1.051 30.205 31.823 -0.945 0.000 0.642 256 V HN 0.470 nan 8.190 nan 0.000 0.446 257 A N -0.395 122.018 122.820 -0.679 0.000 2.014 257 A HA 0.103 4.395 4.320 -0.047 0.000 0.218 257 A C 2.317 179.698 177.584 -0.339 0.000 1.163 257 A CA 1.524 53.299 52.037 -0.436 0.000 0.652 257 A CB -0.533 18.308 19.000 -0.264 0.000 0.808 257 A HN 0.556 nan 8.150 nan 0.000 0.449 258 A N -0.160 122.243 122.820 -0.695 0.000 2.014 258 A HA -0.126 4.166 4.320 -0.047 0.000 0.218 258 A C 1.974 179.148 177.584 -0.683 0.000 1.163 258 A CA 1.411 52.623 52.037 -1.374 0.000 0.652 258 A CB -0.535 17.370 19.000 -1.825 0.000 0.808 258 A HN 0.619 nan 8.150 nan 0.000 0.449 259 N N -1.631 116.896 118.700 -0.288 0.000 2.333 259 N HA -0.049 4.663 4.740 -0.047 0.000 0.178 259 N C -0.392 175.092 175.510 -0.043 0.000 1.018 259 N CA 0.071 53.059 53.050 -0.103 0.000 0.882 259 N CB -0.034 38.500 38.487 0.078 0.000 0.984 259 N HN 0.396 nan 8.380 nan 0.000 0.434 260 Y N 1.892 122.078 120.300 -0.188 0.000 2.702 260 Y HA -0.065 4.457 4.550 -0.047 0.000 0.336 260 Y C 1.073 176.910 175.900 -0.104 0.000 1.235 260 Y CA 0.131 58.154 58.100 -0.128 0.000 1.492 260 Y CB 0.345 38.735 38.460 -0.116 0.000 1.308 260 Y HN -0.145 nan 8.280 nan 0.000 0.589 261 S N 2.222 117.905 115.700 -0.028 0.000 2.558 261 S HA 0.124 4.566 4.470 -0.047 0.000 0.287 261 S C 1.206 175.846 174.600 0.067 0.000 1.321 261 S CA -0.034 58.162 58.200 -0.007 0.000 1.048 261 S CB 0.392 63.563 63.200 -0.047 0.000 0.844 261 S HN 0.858 nan 8.310 nan 0.000 0.512 262 A N 5.191 128.046 122.820 0.058 0.000 1.972 262 A HA -0.051 4.241 4.320 -0.047 0.000 0.219 262 A C 2.148 179.754 177.584 0.036 0.000 1.169 262 A CA 1.110 53.184 52.037 0.062 0.000 0.635 262 A CB -0.403 18.630 19.000 0.056 0.000 0.810 262 A HN 0.813 nan 8.150 nan 0.000 0.446 263 K N 0.198 120.613 120.400 0.024 0.000 2.147 263 K HA -0.081 4.211 4.320 -0.047 0.000 0.205 263 K C 1.040 177.661 176.600 0.035 0.000 1.049 263 K CA 1.182 57.479 56.287 0.016 0.000 0.936 263 K CB -0.353 32.148 32.500 0.002 0.000 0.722 263 K HN 0.445 nan 8.250 nan 0.000 0.446 264 N N 0.532 119.270 118.700 0.063 0.000 2.356 264 N HA -0.034 4.678 4.740 -0.047 0.000 0.178 264 N C 1.556 177.210 175.510 0.241 0.000 1.075 264 N CA 0.065 53.187 53.050 0.120 0.000 0.889 264 N CB -0.003 38.502 38.487 0.030 0.000 0.999 264 N HN 0.003 nan 8.380 nan 0.000 0.464 265 L N 2.229 123.572 121.223 0.200 0.000 2.127 265 L HA -0.022 4.290 4.340 -0.047 0.000 0.211 265 L C -1.070 175.815 176.870 0.025 0.000 1.089 265 L CA 1.875 56.785 54.840 0.117 0.000 0.757 265 L CB -1.237 40.868 42.059 0.077 0.000 0.899 265 L HN 0.013 nan 8.230 nan 0.000 0.434 266 P HA -0.101 nan 4.420 nan 0.000 0.225 266 P C 0.839 178.136 177.300 -0.005 0.000 1.148 266 P CA 1.143 64.243 63.100 -0.001 0.000 0.779 266 P CB 0.035 31.737 31.700 0.003 0.000 0.780 267 D N -1.655 118.762 120.400 0.029 0.000 2.348 267 D HA -0.006 4.606 4.640 -0.047 0.000 0.211 267 D C 0.355 176.628 176.300 -0.045 0.000 0.998 267 D CA 0.023 54.039 54.000 0.028 0.000 0.873 267 D CB -0.271 40.586 40.800 0.095 0.000 0.925 267 D HN -0.035 nan 8.370 nan 0.000 0.524 268 L N 0.710 121.866 121.223 -0.111 0.000 2.380 268 L HA 0.347 4.659 4.340 -0.047 0.000 0.273 268 L C -0.187 176.524 176.870 -0.265 0.000 1.138 268 L CA 0.423 55.105 54.840 -0.263 0.000 0.832 268 L CB 1.129 42.894 42.059 -0.490 0.000 1.124 268 L HN -0.148 nan 8.230 nan 0.000 0.454 269 D N 2.194 122.332 120.400 -0.438 0.000 2.664 269 D HA 0.517 5.129 4.640 -0.047 0.000 0.292 269 D C -1.507 174.510 176.300 -0.470 0.000 1.214 269 D CA -0.116 53.574 54.000 -0.516 0.000 0.932 269 D CB 1.732 42.096 40.800 -0.728 0.000 1.420 269 D HN 0.215 nan 8.370 nan 0.000 0.471 270 F N -0.520 119.207 119.950 -0.371 0.000 2.643 270 F HA 0.781 5.280 4.527 -0.046 0.000 0.314 270 F C -1.513 174.330 175.800 0.073 0.000 1.096 270 F CA -1.310 56.495 58.000 -0.325 0.000 0.953 270 F CB 0.957 39.465 39.000 -0.820 0.000 1.345 270 F HN 0.158 nan 8.300 nan 0.000 0.468 271 F N 0.709 120.873 119.950 0.357 0.000 2.577 271 F HA 0.802 5.302 4.527 -0.046 0.000 0.318 271 F C -0.340 175.621 175.800 0.269 0.000 1.065 271 F CA -1.810 56.337 58.000 0.246 0.000 0.929 271 F CB 0.828 39.900 39.000 0.120 0.000 1.237 271 F HN 0.639 nan 8.300 nan 0.000 0.468 272 V N 0.147 120.306 119.914 0.409 0.000 2.963 272 V HA 0.201 4.293 4.120 -0.047 0.000 0.306 272 V C 0.054 176.316 176.094 0.279 0.000 1.077 272 V CA -0.770 61.703 62.300 0.289 0.000 1.124 272 V CB 0.471 32.442 31.823 0.247 0.000 0.987 272 V HN 0.844 nan 8.190 nan 0.000 0.487 273 F N 5.483 125.477 119.950 0.074 0.000 2.608 273 F HA 0.337 4.837 4.527 -0.046 0.000 0.380 273 F C -1.758 174.009 175.800 -0.055 0.000 1.083 273 F CA -1.034 56.911 58.000 -0.090 0.000 1.266 273 F CB 0.263 39.149 39.000 -0.191 0.000 1.076 273 F HN 0.478 nan 8.300 nan 0.000 0.574 274 P HA 0.105 nan 4.420 nan 0.000 0.270 274 P C -1.231 176.109 177.300 0.066 0.000 1.223 274 P CA -0.199 62.796 63.100 -0.175 0.000 0.785 274 P CB 0.495 31.968 31.700 -0.378 0.000 0.923 275 A N 2.227 125.094 122.820 0.078 0.000 2.462 275 A HA 0.193 4.485 4.320 -0.047 0.000 0.243 275 A C 0.961 178.633 177.584 0.146 0.000 1.076 275 A CA 0.240 52.342 52.037 0.108 0.000 0.773 275 A CB -0.680 18.357 19.000 0.060 0.000 1.010 275 A HN 0.551 nan 8.150 nan 0.000 0.493 276 I N 0.516 121.153 120.570 0.112 0.000 3.443 276 I HA 0.103 4.245 4.170 -0.047 0.000 0.277 276 I C 0.486 176.605 176.117 0.004 0.000 1.169 276 I CA 0.170 61.496 61.300 0.043 0.000 1.419 276 I CB 0.117 38.055 38.000 -0.103 0.000 1.331 276 I HN 0.651 nan 8.210 nan 0.000 0.458 277 N N 1.425 120.134 118.700 0.016 0.000 2.443 277 N HA 0.255 4.967 4.740 -0.047 0.000 0.269 277 N C -2.199 173.294 175.510 -0.027 0.000 0.985 277 N CA -2.296 50.751 53.050 -0.006 0.000 0.921 277 N CB 2.023 40.531 38.487 0.035 0.000 1.195 277 N HN -0.216 nan 8.380 nan 0.000 0.492 278 P HA -0.135 nan 4.420 nan 0.000 0.219 278 P C 0.992 178.198 177.300 -0.155 0.000 1.146 278 P CA 0.932 63.986 63.100 -0.077 0.000 0.808 278 P CB 0.458 32.117 31.700 -0.068 0.000 0.779 279 Q N -1.438 118.193 119.800 -0.281 0.000 2.226 279 Q HA -0.165 4.147 4.340 -0.047 0.000 0.204 279 Q C 0.771 176.371 176.000 -0.667 0.000 0.975 279 Q CA 1.784 57.264 55.803 -0.538 0.000 0.866 279 Q CB -0.609 27.656 28.738 -0.789 0.000 0.915 279 Q HN 0.344 nan 8.270 nan 0.000 0.440 280 Y N -2.196 118.101 120.300 -0.004 0.000 2.527 280 Y HA 0.410 4.932 4.550 -0.046 0.000 0.247 280 Y C 1.461 177.321 175.900 -0.066 0.000 1.138 280 Y CA -0.101 58.000 58.100 0.002 0.000 1.228 280 Y CB 0.029 38.545 38.460 0.094 0.000 1.252 280 Y HN 0.118 nan 8.280 nan 0.000 0.531 281 G N 1.460 110.279 108.800 0.032 0.000 2.684 281 G HA2 -0.416 3.516 3.960 -0.047 0.000 0.342 281 G HA3 -0.416 3.516 3.960 -0.047 0.000 0.342 281 G C 0.886 175.804 174.900 0.030 0.000 1.316 281 G CA 1.574 46.678 45.100 0.007 0.000 0.994 281 G HN 0.546 nan 8.290 nan 0.000 0.541 282 T N -2.980 111.571 114.554 -0.004 0.000 3.313 282 T HA 0.510 4.832 4.350 -0.047 0.000 0.263 282 T C 0.676 175.330 174.700 -0.077 0.000 0.983 282 T CA 0.766 62.874 62.100 0.013 0.000 0.963 282 T CB 0.795 69.695 68.868 0.054 0.000 1.141 282 T HN 0.284 nan 8.240 nan 0.000 0.526 283 D N 1.011 121.263 120.400 -0.246 0.000 2.219 283 D HA 0.065 4.677 4.640 -0.047 0.000 0.205 283 D C -0.282 175.659 176.300 -0.599 0.000 0.970 283 D CA 1.215 54.874 54.000 -0.569 0.000 0.851 283 D CB 0.071 40.242 40.800 -1.048 0.000 0.943 283 D HN 0.570 nan 8.370 nan 0.000 0.488 284 Y N -0.914 119.414 120.300 0.046 0.000 2.576 284 Y HA 0.530 5.053 4.550 -0.046 0.000 0.346 284 Y C 0.286 176.215 175.900 0.048 0.000 1.018 284 Y CA -1.360 56.759 58.100 0.032 0.000 1.050 284 Y CB 1.480 39.972 38.460 0.054 0.000 1.280 284 Y HN -0.271 nan 8.280 nan 0.000 0.474 285 M N -0.571 119.167 119.600 0.230 0.000 2.773 285 M HA 0.600 5.052 4.480 -0.047 0.000 0.270 285 M C -2.190 174.195 176.300 0.141 0.000 1.238 285 M CA -0.871 54.530 55.300 0.170 0.000 0.832 285 M CB 2.331 35.036 32.600 0.174 0.000 1.672 285 M HN 0.330 nan 8.290 nan 0.000 0.480 286 D N 2.120 122.588 120.400 0.113 0.000 2.343 286 D HA 0.538 5.150 4.640 -0.047 0.000 0.255 286 D C -0.665 175.704 176.300 0.116 0.000 1.187 286 D CA 0.437 54.477 54.000 0.068 0.000 0.875 286 D CB 1.547 42.306 40.800 -0.068 0.000 1.136 286 D HN 0.764 nan 8.370 nan 0.000 0.469 287 A N 4.226 127.077 122.820 0.051 0.000 3.082 287 A HA 0.441 4.733 4.320 -0.047 0.000 0.328 287 A C -2.565 174.932 177.584 -0.145 0.000 1.089 287 A CA -1.348 50.679 52.037 -0.015 0.000 0.802 287 A CB 0.631 19.655 19.000 0.041 0.000 1.138 287 A HN 0.208 nan 8.150 nan 0.000 0.474 288 P HA 0.106 nan 4.420 nan 0.000 0.264 288 P C 0.121 177.262 177.300 -0.265 0.000 1.183 288 P CA 0.912 63.811 63.100 -0.334 0.000 0.763 288 P CB 0.625 32.018 31.700 -0.512 0.000 0.807 289 T N 3.296 117.795 114.554 -0.092 0.000 2.795 289 T HA 0.311 4.633 4.350 -0.047 0.000 0.282 289 T C -0.310 174.341 174.700 -0.082 0.000 0.980 289 T CA -0.256 61.813 62.100 -0.052 0.000 1.012 289 T CB 0.434 69.300 68.868 -0.003 0.000 0.936 289 T HN 0.258 nan 8.240 nan 0.000 0.457 290 D N 0.972 121.219 120.400 -0.254 0.000 2.269 290 D HA 0.772 5.384 4.640 -0.047 0.000 0.244 290 D C 0.390 176.340 176.300 -0.582 0.000 0.992 290 D CA -0.075 53.690 54.000 -0.391 0.000 0.894 290 D CB 2.055 42.574 40.800 -0.469 0.000 1.248 290 D HN 0.728 nan 8.370 nan 0.000 0.468 291 G N -0.425 107.993 108.800 -0.637 0.000 2.664 291 G HA2 0.582 4.514 3.960 -0.047 0.000 0.303 291 G HA3 0.582 4.514 3.960 -0.047 0.000 0.303 291 G C -1.834 172.502 174.900 -0.939 0.000 1.243 291 G CA -0.642 44.036 45.100 -0.703 0.000 0.826 291 G HN 0.272 nan 8.290 nan 0.000 0.498 292 F N 0.357 120.364 119.950 0.094 0.000 2.591 292 F HA 0.677 5.174 4.527 -0.051 0.000 0.309 292 F C 0.340 176.229 175.800 0.148 0.000 1.098 292 F CA -0.861 57.234 58.000 0.158 0.000 0.937 292 F CB 2.133 41.293 39.000 0.265 0.000 1.250 292 F HN 0.598 nan 8.300 nan 0.000 0.447 293 I N 0.253 120.996 120.570 0.288 0.000 3.023 293 I HA 0.690 4.832 4.170 -0.047 0.000 0.312 293 I C -1.510 174.674 176.117 0.112 0.000 1.056 293 I CA -1.158 60.264 61.300 0.203 0.000 1.033 293 I CB 2.600 40.693 38.000 0.155 0.000 1.233 293 I HN 0.610 nan 8.210 nan 0.000 0.462 294 L N 3.581 124.862 121.223 0.097 0.000 2.366 294 L HA 0.562 4.874 4.340 -0.047 0.000 0.266 294 L C -2.525 174.359 176.870 0.023 0.000 1.010 294 L CA -1.769 53.091 54.840 0.033 0.000 0.879 294 L CB 1.395 43.480 42.059 0.043 0.000 1.228 294 L HN 0.409 nan 8.230 nan 0.000 0.439 295 P HA 0.007 nan 4.420 nan 0.000 0.265 295 P C 0.007 177.278 177.300 -0.049 0.000 1.193 295 P CA -0.048 63.022 63.100 -0.049 0.000 0.765 295 P CB 0.868 32.512 31.700 -0.094 0.000 0.823 296 K N 4.050 124.422 120.400 -0.046 0.000 2.147 296 K HA -0.121 4.171 4.320 -0.047 0.000 0.205 296 K C 1.061 177.627 176.600 -0.057 0.000 1.049 296 K CA 1.765 58.031 56.287 -0.035 0.000 0.936 296 K CB -0.149 32.334 32.500 -0.030 0.000 0.722 296 K HN 0.216 nan 8.250 nan 0.000 0.446 297 K N 0.494 120.841 120.400 -0.088 0.000 2.417 297 K HA 0.150 4.442 4.320 -0.047 0.000 0.196 297 K C 0.417 176.955 176.600 -0.104 0.000 1.023 297 K CA 0.296 56.525 56.287 -0.097 0.000 1.122 297 K CB 0.624 33.052 32.500 -0.121 0.000 0.850 297 K HN 0.261 nan 8.250 nan 0.000 0.521 298 G N 1.361 110.103 108.800 -0.096 0.000 2.572 298 G HA2 0.111 4.043 3.960 -0.047 0.000 0.261 298 G HA3 0.111 4.043 3.960 -0.047 0.000 0.261 298 G C -0.377 174.488 174.900 -0.059 0.000 1.197 298 G CA -0.427 44.621 45.100 -0.086 0.000 0.870 298 G HN 0.052 nan 8.290 nan 0.000 0.548 299 K N 0.355 120.726 120.400 -0.049 0.000 2.098 299 K HA 0.221 4.513 4.320 -0.047 0.000 0.258 299 K C 0.136 176.718 176.600 -0.029 0.000 0.973 299 K CA -0.692 55.574 56.287 -0.034 0.000 0.898 299 K CB 0.856 33.340 32.500 -0.026 0.000 1.057 299 K HN 0.515 nan 8.250 nan 0.000 0.447 300 N N 0.765 119.451 118.700 -0.023 0.000 2.708 300 N HA -0.218 4.494 4.740 -0.047 0.000 0.255 300 N C 0.218 175.715 175.510 -0.022 0.000 1.046 300 N CA 0.693 53.731 53.050 -0.019 0.000 0.715 300 N CB -0.973 37.506 38.487 -0.014 0.000 0.895 300 N HN 0.787 nan 8.380 nan 0.000 0.545 301 A N 0.233 123.041 122.820 -0.021 0.000 1.972 301 A HA 0.142 4.434 4.320 -0.047 0.000 0.219 301 A C 2.385 179.962 177.584 -0.012 0.000 1.169 301 A CA 2.137 54.163 52.037 -0.019 0.000 0.635 301 A CB -0.681 18.310 19.000 -0.014 0.000 0.810 301 A HN 0.878 nan 8.150 nan 0.000 0.446 302 A N 0.132 122.946 122.820 -0.009 0.000 1.865 302 A HA 0.104 4.396 4.320 -0.047 0.000 0.217 302 A C 2.536 180.117 177.584 -0.006 0.000 1.191 302 A CA 2.275 54.309 52.037 -0.005 0.000 0.623 302 A CB -1.163 17.834 19.000 -0.005 0.000 0.826 302 A HN 1.107 nan 8.150 nan 0.000 0.444 303 A N -0.391 122.424 122.820 -0.009 0.000 1.933 303 A HA 0.173 4.465 4.320 -0.047 0.000 0.218 303 A C 2.475 180.053 177.584 -0.010 0.000 1.175 303 A CA 2.079 54.111 52.037 -0.009 0.000 0.628 303 A CB -0.950 18.045 19.000 -0.009 0.000 0.814 303 A HN 1.086 nan 8.150 nan 0.000 0.444 304 A N 0.002 122.810 122.820 -0.020 0.000 1.902 304 A HA -0.157 4.135 4.320 -0.047 0.000 0.217 304 A C 2.093 179.665 177.584 -0.019 0.000 1.181 304 A CA 1.754 53.768 52.037 -0.038 0.000 0.623 304 A CB -0.409 18.554 19.000 -0.063 0.000 0.818 304 A HN 0.548 nan 8.150 nan 0.000 0.443 305 K N -0.422 119.975 120.400 -0.006 0.000 2.148 305 K HA -0.151 4.141 4.320 -0.047 0.000 0.204 305 K C 2.106 178.713 176.600 0.012 0.000 1.050 305 K CA 1.530 57.821 56.287 0.007 0.000 0.942 305 K CB -0.103 32.404 32.500 0.011 0.000 0.724 305 K HN 0.459 nan 8.250 nan 0.000 0.446 306 K N 1.240 121.647 120.400 0.011 0.000 2.057 306 K HA -0.113 4.179 4.320 -0.047 0.000 0.207 306 K C 1.769 178.396 176.600 0.044 0.000 1.049 306 K CA 1.044 57.343 56.287 0.020 0.000 0.931 306 K CB 0.006 32.511 32.500 0.007 0.000 0.714 306 K HN -0.109 nan 8.250 nan 0.000 0.440 307 V N 1.167 121.105 119.914 0.040 0.000 2.427 307 V HA -0.190 3.902 4.120 -0.047 0.000 0.248 307 V C 2.240 178.397 176.094 0.105 0.000 1.051 307 V CA 1.475 63.822 62.300 0.079 0.000 1.048 307 V CB -0.387 31.482 31.823 0.076 0.000 0.666 307 V HN 0.308 nan 8.190 nan 0.000 0.456 308 L N -0.515 120.739 121.223 0.051 0.000 2.056 308 L HA -0.213 4.099 4.340 -0.047 0.000 0.207 308 L C 2.740 179.607 176.870 -0.005 0.000 1.078 308 L CA 1.595 56.453 54.840 0.030 0.000 0.749 308 L CB -0.574 41.500 42.059 0.025 0.000 0.901 308 L HN 0.362 nan 8.230 nan 0.000 0.433 309 Q N -1.039 118.759 119.800 -0.002 0.000 2.135 309 Q HA -0.286 4.026 4.340 -0.047 0.000 0.204 309 Q C 2.065 178.068 176.000 0.005 0.000 0.981 309 Q CA 2.139 57.927 55.803 -0.026 0.000 0.856 309 Q CB -0.355 28.380 28.738 -0.005 0.000 0.902 309 Q HN 0.493 nan 8.270 nan 0.000 0.425 310 Y N 1.183 121.457 120.300 -0.043 0.000 2.163 310 Y HA -0.210 4.311 4.550 -0.048 0.000 0.288 310 Y C 1.923 177.804 175.900 -0.031 0.000 1.136 310 Y CA 1.103 59.181 58.100 -0.037 0.000 1.147 310 Y CB -0.095 38.342 38.460 -0.037 0.000 0.987 310 Y HN 0.009 nan 8.280 nan 0.000 0.509 311 I N 0.543 121.057 120.570 -0.093 0.000 2.264 311 I HA -0.219 3.923 4.170 -0.047 0.000 0.248 311 I C 2.101 178.144 176.117 -0.124 0.000 1.111 311 I CA 1.698 62.904 61.300 -0.156 0.000 1.382 311 I CB -1.963 36.000 38.000 -0.063 0.000 1.060 311 I HN 0.427 nan 8.210 nan 0.000 0.418 312 G N 1.683 110.433 108.800 -0.084 0.000 3.414 312 G HA2 0.146 4.078 3.960 -0.047 0.000 0.258 312 G HA3 0.146 4.078 3.960 -0.047 0.000 0.258 312 G C 0.498 175.409 174.900 0.018 0.000 1.348 312 G CA 0.246 45.369 45.100 0.037 0.000 1.319 312 G HN 0.470 nan 8.290 nan 0.000 0.555 313 T N -4.517 109.959 114.554 -0.131 0.000 2.908 313 T HA 0.644 4.966 4.350 -0.047 0.000 0.290 313 T C 1.355 175.939 174.700 -0.193 0.000 1.034 313 T CA 0.084 62.068 62.100 -0.193 0.000 1.010 313 T CB 1.986 70.720 68.868 -0.224 0.000 1.068 313 T HN 0.117 nan 8.240 nan 0.000 0.481 314 A N 0.672 123.379 122.820 -0.189 0.000 1.908 314 A HA -0.088 4.204 4.320 -0.047 0.000 0.218 314 A C 2.170 179.687 177.584 -0.111 0.000 1.181 314 A CA 2.026 53.977 52.037 -0.144 0.000 0.627 314 A CB -1.134 17.784 19.000 -0.136 0.000 0.818 314 A HN 1.047 nan 8.150 nan 0.000 0.445 315 E N -0.081 120.046 120.200 -0.121 0.000 2.049 315 E HA -0.220 4.102 4.350 -0.047 0.000 0.198 315 E C 2.145 178.679 176.600 -0.110 0.000 1.007 315 E CA 1.409 57.756 56.400 -0.089 0.000 0.809 315 E CB -0.300 29.363 29.700 -0.060 0.000 0.749 315 E HN 0.543 nan 8.360 nan 0.000 0.450 316 A N 0.839 123.487 122.820 -0.286 0.000 1.933 316 A HA -0.214 4.078 4.320 -0.047 0.000 0.218 316 A C 1.927 179.477 177.584 -0.058 0.000 1.175 316 A CA 1.656 53.491 52.037 -0.337 0.000 0.628 316 A CB -0.469 18.057 19.000 -0.790 0.000 0.814 316 A HN 0.364 nan 8.150 nan 0.000 0.444 317 E N -0.250 119.934 120.200 -0.027 0.000 2.072 317 E HA -0.075 4.247 4.350 -0.047 0.000 0.191 317 E C 2.380 179.059 176.600 0.131 0.000 0.985 317 E CA 0.824 57.289 56.400 0.109 0.000 0.801 317 E CB -0.287 29.472 29.700 0.098 0.000 0.750 317 E HN 0.611 nan 8.360 nan 0.000 0.452 318 A N 1.872 124.714 122.820 0.036 0.000 1.865 318 A HA -0.176 4.116 4.320 -0.047 0.000 0.217 318 A C 2.472 180.070 177.584 0.023 0.000 1.191 318 A CA 1.897 53.938 52.037 0.007 0.000 0.623 318 A CB -0.892 18.089 19.000 -0.031 0.000 0.826 318 A HN 0.295 nan 8.150 nan 0.000 0.444 319 A N -1.041 121.806 122.820 0.046 0.000 1.903 319 A HA -0.202 4.090 4.320 -0.047 0.000 0.219 319 A C 2.106 179.733 177.584 0.073 0.000 1.191 319 A CA 2.046 54.121 52.037 0.064 0.000 0.638 319 A CB -0.899 18.170 19.000 0.116 0.000 0.823 319 A HN 0.840 nan 8.150 nan 0.000 0.451 320 F N 0.331 120.254 119.950 -0.045 0.000 2.134 320 F HA -0.062 4.438 4.527 -0.044 0.000 0.299 320 F C 1.679 177.374 175.800 -0.176 0.000 1.097 320 F CA 1.648 59.605 58.000 -0.072 0.000 1.264 320 F CB -0.236 38.767 39.000 0.004 0.000 1.001 320 F HN 0.118 nan 8.300 nan 0.000 0.479 321 L N 0.070 121.199 121.223 -0.157 0.000 2.610 321 L HA -0.052 4.260 4.340 -0.047 0.000 0.232 321 L C 1.949 178.594 176.870 -0.375 0.000 1.149 321 L CA 0.502 55.140 54.840 -0.338 0.000 0.872 321 L CB -0.572 41.465 42.059 -0.037 0.000 0.992 321 L HN 0.060 nan 8.230 nan 0.000 0.447 322 K N -0.630 119.606 120.400 -0.273 0.000 2.288 322 K HA -0.047 4.245 4.320 -0.047 0.000 0.201 322 K C 1.556 177.922 176.600 -0.390 0.000 1.048 322 K CA 1.226 57.395 56.287 -0.195 0.000 0.956 322 K CB 0.131 32.579 32.500 -0.086 0.000 0.746 322 K HN 0.246 nan 8.250 nan 0.000 0.461 323 T N -0.590 113.586 114.554 -0.630 0.000 3.019 323 T HA -0.024 4.298 4.350 -0.047 0.000 0.247 323 T C -0.011 174.026 174.700 -1.104 0.000 0.992 323 T CA -0.198 61.513 62.100 -0.648 0.000 1.036 323 T CB 0.269 68.929 68.868 -0.347 0.000 1.063 323 T HN 0.080 nan 8.240 nan 0.000 0.476 324 D N 1.514 121.046 120.400 -1.446 0.000 2.325 324 D HA 0.080 4.692 4.640 -0.047 0.000 0.251 324 D C -0.366 174.907 176.300 -1.711 0.000 1.196 324 D CA 0.152 52.897 54.000 -2.092 0.000 0.866 324 D CB 0.508 40.078 40.800 -2.049 0.000 1.101 324 D HN 0.431 nan 8.370 nan 0.000 0.476 325 H N 2.586 120.805 119.070 -1.417 0.000 2.581 325 H HA 0.210 4.738 4.556 -0.046 0.000 0.275 325 H C 0.069 175.274 175.328 -0.206 0.000 1.126 325 H CA -0.394 55.371 56.048 -0.472 0.000 1.097 325 H CB 0.299 29.989 29.762 -0.120 0.000 1.626 325 H HN 0.549 nan 8.280 nan 0.000 0.565 326 W N -1.397 119.825 121.300 -0.129 0.000 2.661 326 W HA 0.389 5.020 4.660 -0.048 0.000 0.288 326 W C -0.592 175.821 176.519 -0.176 0.000 1.014 326 W CA -0.296 56.952 57.345 -0.161 0.000 1.396 326 W CB 0.454 29.784 29.460 -0.216 0.000 0.963 326 W HN -0.215 nan 8.180 nan 0.000 0.584 327 D N 0.743 120.951 120.400 -0.321 0.000 2.494 327 D HA 0.489 5.101 4.640 -0.047 0.000 0.259 327 D C -0.749 175.496 176.300 -0.093 0.000 1.109 327 D CA -0.667 53.243 54.000 -0.150 0.000 1.040 327 D CB 2.914 43.478 40.800 -0.393 0.000 1.175 327 D HN -0.271 nan 8.370 nan 0.000 0.584 328 V N 0.353 120.327 119.914 0.100 0.000 2.525 328 V HA 0.472 4.564 4.120 -0.047 0.000 0.299 328 V C 0.386 176.663 176.094 0.305 0.000 1.034 328 V CA -0.618 61.754 62.300 0.120 0.000 0.863 328 V CB 1.686 33.552 31.823 0.071 0.000 0.999 328 V HN 0.625 nan 8.190 nan 0.000 0.423 329 G N 3.860 112.879 108.800 0.365 0.000 2.527 329 G HA2 0.421 4.353 3.960 -0.047 0.000 0.248 329 G HA3 0.421 4.353 3.960 -0.047 0.000 0.248 329 G C 0.529 175.596 174.900 0.278 0.000 1.231 329 G CA -0.302 45.002 45.100 0.340 0.000 0.838 329 G HN 0.736 nan 8.290 nan 0.000 0.570 330 L N 0.924 122.309 121.223 0.270 0.000 2.556 330 L HA 0.263 4.575 4.340 -0.047 0.000 0.226 330 L C 1.947 178.900 176.870 0.138 0.000 1.089 330 L CA 0.034 55.036 54.840 0.271 0.000 0.864 330 L CB -0.132 42.171 42.059 0.406 0.000 1.067 330 L HN 0.556 nan 8.230 nan 0.000 0.477 331 A N 0.477 123.280 122.820 -0.029 0.000 2.498 331 A HA 0.009 4.301 4.320 -0.047 0.000 0.239 331 A C 0.874 178.359 177.584 -0.165 0.000 1.068 331 A CA 0.106 51.951 52.037 -0.321 0.000 0.766 331 A CB -0.059 18.746 19.000 -0.325 0.000 1.003 331 A HN 0.377 nan 8.150 nan 0.000 0.497 332 N N 1.901 120.482 118.700 -0.198 0.000 2.120 332 N HA -0.128 4.584 4.740 -0.047 0.000 0.188 332 N C 1.607 177.080 175.510 -0.063 0.000 1.024 332 N CA 1.160 54.160 53.050 -0.082 0.000 0.852 332 N CB -0.080 38.366 38.487 -0.068 0.000 1.003 332 N HN 0.779 nan 8.380 nan 0.000 0.424 333 G N 0.359 109.103 108.800 -0.093 0.000 2.920 333 G HA2 0.009 3.941 3.960 -0.047 0.000 0.208 333 G HA3 0.009 3.941 3.960 -0.047 0.000 0.208 333 G C 0.231 175.091 174.900 -0.067 0.000 1.159 333 G CA -0.304 44.755 45.100 -0.070 0.000 0.784 333 G HN 0.092 nan 8.290 nan 0.000 0.535 334 L N 1.515 122.697 121.223 -0.067 0.000 2.597 334 L HA 0.279 4.591 4.340 -0.047 0.000 0.271 334 L C 0.136 176.946 176.870 -0.100 0.000 1.157 334 L CA 0.160 54.953 54.840 -0.077 0.000 0.928 334 L CB 0.114 42.146 42.059 -0.044 0.000 1.216 334 L HN 0.109 nan 8.230 nan 0.000 0.481 335 I N 5.977 126.476 120.570 -0.120 0.000 3.010 335 I HA 0.296 4.438 4.170 -0.047 0.000 0.330 335 I C 0.541 176.538 176.117 -0.200 0.000 1.334 335 I CA -0.254 60.956 61.300 -0.150 0.000 0.945 335 I CB 0.312 38.255 38.000 -0.094 0.000 2.027 335 I HN 0.711 nan 8.210 nan 0.000 0.564 336 A N 4.127 126.761 122.820 -0.311 0.000 2.666 336 A HA 0.380 4.672 4.320 -0.047 0.000 0.301 336 A C -1.419 175.926 177.584 -0.398 0.000 1.470 336 A CA -1.046 50.805 52.037 -0.311 0.000 1.159 336 A CB -0.483 18.350 19.000 -0.279 0.000 1.116 336 A HN 0.303 nan 8.150 nan 0.000 0.548 337 P HA -0.021 nan 4.420 nan 0.000 0.249 337 P C 0.938 178.201 177.300 -0.061 0.000 1.241 337 P CA 0.653 63.666 63.100 -0.145 0.000 0.781 337 P CB -0.200 31.451 31.700 -0.081 0.000 1.088 338 T N -2.017 112.513 114.554 -0.040 0.000 2.929 338 T HA -0.136 4.186 4.350 -0.047 0.000 0.271 338 T C 0.688 175.502 174.700 0.191 0.000 1.085 338 T CA 0.556 62.707 62.100 0.085 0.000 1.125 338 T CB -0.816 68.135 68.868 0.140 0.000 0.874 338 T HN 0.031 nan 8.240 nan 0.000 0.494 339 Y N 4.306 124.621 120.300 0.025 0.000 2.881 339 Y HA 0.083 4.605 4.550 -0.047 0.000 0.335 339 Y C 1.078 176.988 175.900 0.017 0.000 1.263 339 Y CA -1.308 56.808 58.100 0.028 0.000 1.572 339 Y CB -0.634 37.843 38.460 0.028 0.000 1.237 339 Y HN 0.376 nan 8.280 nan 0.000 0.568 340 N N 1.058 119.843 118.700 0.141 0.000 2.431 340 N HA 0.067 4.779 4.740 -0.047 0.000 0.289 340 N C 0.396 175.926 175.510 0.033 0.000 1.277 340 N CA -0.267 52.815 53.050 0.053 0.000 0.972 340 N CB 0.426 38.918 38.487 0.009 0.000 1.143 340 N HN 0.315 nan 8.380 nan 0.000 0.578 341 D N -0.598 119.805 120.400 0.005 0.000 2.144 341 D HA -0.043 4.569 4.640 -0.047 0.000 0.200 341 D C 1.823 178.107 176.300 -0.026 0.000 0.978 341 D CA 0.721 54.711 54.000 -0.017 0.000 0.833 341 D CB -0.127 40.647 40.800 -0.043 0.000 0.961 341 D HN 0.383 nan 8.370 nan 0.000 0.470 342 I N 1.162 121.734 120.570 0.004 0.000 2.163 342 I HA -0.258 3.884 4.170 -0.047 0.000 0.243 342 I C 2.289 178.470 176.117 0.107 0.000 1.085 342 I CA 1.349 62.713 61.300 0.106 0.000 1.347 342 I CB -0.906 37.183 38.000 0.148 0.000 1.044 342 I HN 0.116 nan 8.210 nan 0.000 0.408 343 Q N 0.333 120.104 119.800 -0.049 0.000 2.079 343 Q HA -0.205 4.107 4.340 -0.047 0.000 0.200 343 Q C 2.258 178.120 176.000 -0.230 0.000 0.974 343 Q CA 1.479 57.121 55.803 -0.269 0.000 0.840 343 Q CB -0.064 28.269 28.738 -0.676 0.000 0.898 343 Q HN 0.452 nan 8.270 nan 0.000 0.430 344 K N 0.747 121.090 120.400 -0.094 0.000 2.026 344 K HA -0.140 4.152 4.320 -0.047 0.000 0.208 344 K C 2.059 178.686 176.600 0.045 0.000 1.048 344 K CA 1.021 57.324 56.287 0.027 0.000 0.929 344 K CB -0.039 32.502 32.500 0.069 0.000 0.713 344 K HN -0.007 nan 8.250 nan 0.000 0.439 345 K N 0.553 120.969 120.400 0.028 0.000 2.147 345 K HA -0.106 4.186 4.320 -0.047 0.000 0.205 345 K C 2.115 178.863 176.600 0.247 0.000 1.049 345 K CA 1.323 57.632 56.287 0.036 0.000 0.936 345 K CB 0.055 32.408 32.500 -0.245 0.000 0.722 345 K HN 0.024 nan 8.250 nan 0.000 0.446 346 S N 0.428 116.306 115.700 0.298 0.000 2.353 346 S HA -0.135 4.307 4.470 -0.047 0.000 0.222 346 S C 1.976 176.668 174.600 0.154 0.000 1.035 346 S CA 1.376 59.727 58.200 0.251 0.000 1.025 346 S CB -0.236 63.049 63.200 0.142 0.000 0.902 346 S HN 0.098 nan 8.310 nan 0.000 0.440 347 V N 2.091 122.067 119.914 0.103 0.000 2.252 347 V HA -0.283 3.809 4.120 -0.047 0.000 0.249 347 V C 2.644 178.808 176.094 0.116 0.000 1.056 347 V CA 1.970 64.339 62.300 0.115 0.000 1.022 347 V CB -1.264 30.640 31.823 0.136 0.000 0.641 347 V HN 0.561 nan 8.190 nan 0.000 0.445 348 A N -0.715 122.171 122.820 0.110 0.000 1.877 348 A HA -0.190 4.102 4.320 -0.047 0.000 0.216 348 A C 2.214 179.861 177.584 0.104 0.000 1.186 348 A CA 1.700 53.794 52.037 0.094 0.000 0.620 348 A CB -0.413 18.630 19.000 0.072 0.000 0.822 348 A HN 0.542 nan 8.150 nan 0.000 0.443 349 E N -0.104 120.183 120.200 0.146 0.000 2.072 349 E HA -0.073 4.249 4.350 -0.047 0.000 0.190 349 E C 2.020 178.697 176.600 0.128 0.000 0.982 349 E CA 0.818 57.314 56.400 0.160 0.000 0.803 349 E CB -0.409 29.456 29.700 0.276 0.000 0.755 349 E HN 0.717 nan 8.360 nan 0.000 0.453 350 I N 0.871 121.516 120.570 0.125 0.000 2.163 350 I HA -0.216 3.926 4.170 -0.047 0.000 0.243 350 I C 2.450 178.618 176.117 0.085 0.000 1.085 350 I CA 1.542 62.904 61.300 0.102 0.000 1.347 350 I CB -0.526 37.537 38.000 0.104 0.000 1.044 350 I HN 0.117 nan 8.210 nan 0.000 0.408 351 G N 0.336 109.187 108.800 0.086 0.000 2.443 351 G HA2 -0.178 3.754 3.960 -0.047 0.000 0.219 351 G HA3 -0.178 3.754 3.960 -0.047 0.000 0.219 351 G C 1.713 176.645 174.900 0.053 0.000 1.131 351 G CA 0.287 45.430 45.100 0.071 0.000 0.775 351 G HN 0.310 nan 8.290 nan 0.000 0.547 352 K N -0.497 119.935 120.400 0.053 0.000 2.097 352 K HA -0.011 4.281 4.320 -0.047 0.000 0.205 352 K C 0.944 177.550 176.600 0.011 0.000 1.050 352 K CA 0.098 56.405 56.287 0.033 0.000 0.938 352 K CB -0.250 32.274 32.500 0.040 0.000 0.718 352 K HN 0.248 nan 8.250 nan 0.000 0.442 353 C N 2.425 121.735 119.300 0.018 0.000 2.634 353 C HA 0.021 4.453 4.460 -0.047 0.000 0.417 353 C C 1.878 176.851 174.990 -0.028 0.000 1.334 353 C CA -0.448 58.561 59.018 -0.016 0.000 1.829 353 C CB 0.395 28.154 27.740 0.032 0.000 2.665 353 C HN 0.422 nan 8.230 nan 0.000 0.614 354 K N 1.368 121.719 120.400 -0.081 0.000 2.002 354 K HA -0.028 4.264 4.320 -0.047 0.000 0.209 354 K C 0.723 177.316 176.600 -0.012 0.000 1.048 354 K CA 1.202 57.469 56.287 -0.033 0.000 0.930 354 K CB -0.162 32.321 32.500 -0.028 0.000 0.714 354 K HN 0.634 nan 8.250 nan 0.000 0.438 355 S N -0.369 115.340 115.700 0.014 0.000 2.632 355 S HA 0.457 4.899 4.470 -0.047 0.000 0.289 355 S C -1.198 173.354 174.600 -0.079 0.000 1.115 355 S CA -0.782 57.295 58.200 -0.204 0.000 0.889 355 S CB 2.745 65.415 63.200 -0.883 0.000 1.116 355 S HN -0.082 nan 8.310 nan 0.000 0.486 356 V N 2.656 122.529 119.914 -0.068 0.000 2.531 356 V HA 0.560 4.652 4.120 -0.047 0.000 0.301 356 V C 0.122 176.348 176.094 0.220 0.000 1.034 356 V CA -0.449 61.908 62.300 0.095 0.000 0.865 356 V CB 1.909 33.782 31.823 0.085 0.000 0.995 356 V HN 1.059 nan 8.190 nan 0.000 0.424 357 S N 5.117 121.009 115.700 0.320 0.000 2.671 357 S HA 0.456 4.898 4.470 -0.047 0.000 0.272 357 S C 0.362 175.043 174.600 0.135 0.000 1.174 357 S CA -0.595 57.775 58.200 0.283 0.000 1.004 357 S CB 1.431 64.775 63.200 0.239 0.000 1.077 357 S HN 0.618 nan 8.310 nan 0.000 0.553 358 Q N -0.490 119.368 119.800 0.096 0.000 2.103 358 Q HA 0.488 4.800 4.340 -0.047 0.000 0.193 358 Q C -0.505 175.542 176.000 0.078 0.000 0.986 358 Q CA 0.765 56.598 55.803 0.051 0.000 0.834 358 Q CB -0.020 28.744 28.738 0.043 0.000 0.915 358 Q HN 0.705 nan 8.270 nan 0.000 0.483 359 F N -1.578 118.286 119.950 -0.143 0.000 2.843 359 F HA 0.094 4.592 4.527 -0.048 0.000 0.323 359 F C 0.570 176.313 175.800 -0.095 0.000 1.142 359 F CA -0.595 57.275 58.000 -0.217 0.000 0.925 359 F CB 0.453 39.249 39.000 -0.340 0.000 1.277 359 F HN 0.006 nan 8.300 nan 0.000 0.446 360 M N 1.667 120.930 119.600 -0.562 0.000 2.073 360 M HA -0.177 4.275 4.480 -0.047 0.000 0.258 360 M C 1.278 177.531 176.300 -0.078 0.000 1.070 360 M CA 2.931 58.088 55.300 -0.238 0.000 1.103 360 M CB -0.298 32.153 32.600 -0.248 0.000 1.321 360 M HN 0.700 nan 8.290 nan 0.000 0.405 361 D N -0.895 119.505 120.400 0.000 0.000 2.378 361 D HA -0.132 4.480 4.640 -0.047 0.000 0.227 361 D C 1.378 177.675 176.300 -0.005 0.000 1.012 361 D CA 0.846 54.869 54.000 0.038 0.000 0.905 361 D CB -0.463 40.392 40.800 0.092 0.000 0.895 361 D HN 0.488 nan 8.370 nan 0.000 0.532 362 R N -0.533 119.971 120.500 0.005 0.000 2.308 362 R HA 0.168 4.480 4.340 -0.047 0.000 0.202 362 R C 0.627 176.987 176.300 0.099 0.000 0.898 362 R CA 0.242 56.340 56.100 -0.002 0.000 1.046 362 R CB 0.529 30.795 30.300 -0.057 0.000 1.026 362 R HN 0.061 nan 8.270 nan 0.000 0.512 363 D N -0.527 119.912 120.400 0.066 0.000 2.449 363 D HA 0.063 4.675 4.640 -0.047 0.000 0.210 363 D C 0.189 176.463 176.300 -0.043 0.000 1.094 363 D CA 0.699 54.719 54.000 0.033 0.000 0.846 363 D CB 1.060 41.825 40.800 -0.058 0.000 1.003 363 D HN -0.044 nan 8.370 nan 0.000 0.504 364 T N -0.669 113.890 114.554 0.008 0.000 2.831 364 T HA 0.368 4.690 4.350 -0.047 0.000 0.287 364 T C -0.634 174.091 174.700 0.042 0.000 1.070 364 T CA -0.548 61.525 62.100 -0.046 0.000 1.010 364 T CB 1.568 70.462 68.868 0.044 0.000 1.264 364 T HN -0.348 nan 8.240 nan 0.000 0.532 365 V N 4.325 124.200 119.914 -0.065 0.000 2.617 365 V HA 0.108 4.200 4.120 -0.047 0.000 0.304 365 V C -1.373 174.531 176.094 -0.318 0.000 1.040 365 V CA -0.676 61.470 62.300 -0.257 0.000 1.149 365 V CB 0.811 32.320 31.823 -0.524 0.000 0.914 365 V HN 0.794 nan 8.190 nan 0.000 0.487 366 P HA -0.144 nan 4.420 nan 0.000 0.216 366 P C 1.170 178.354 177.300 -0.194 0.000 1.153 366 P CA 1.205 64.136 63.100 -0.282 0.000 0.858 366 P CB 0.201 31.707 31.700 -0.323 0.000 0.789 367 D N -1.778 118.470 120.400 -0.252 0.000 2.182 367 D HA -0.153 4.459 4.640 -0.047 0.000 0.201 367 D C 1.758 177.969 176.300 -0.149 0.000 0.986 367 D CA 1.119 55.023 54.000 -0.159 0.000 0.847 367 D CB -0.508 40.198 40.800 -0.157 0.000 0.942 367 D HN 0.088 nan 8.370 nan 0.000 0.467 368 M N 0.532 120.029 119.600 -0.172 0.000 2.193 368 M HA 0.071 4.523 4.480 -0.047 0.000 0.265 368 M C 1.892 178.122 176.300 -0.116 0.000 1.071 368 M CA 1.205 56.436 55.300 -0.116 0.000 1.140 368 M CB -0.398 32.221 32.600 0.031 0.000 1.369 368 M HN -0.050 nan 8.290 nan 0.000 0.423 369 A N 0.475 123.249 122.820 -0.076 0.000 1.908 369 A HA -0.205 4.087 4.320 -0.047 0.000 0.218 369 A C 1.956 179.517 177.584 -0.039 0.000 1.181 369 A CA 2.170 54.178 52.037 -0.048 0.000 0.627 369 A CB -1.094 17.900 19.000 -0.009 0.000 0.818 369 A HN 0.644 nan 8.150 nan 0.000 0.445 370 N N 0.378 119.055 118.700 -0.038 0.000 2.142 370 N HA -0.079 4.633 4.740 -0.047 0.000 0.186 370 N C 1.894 177.375 175.510 -0.048 0.000 1.023 370 N CA 1.550 54.592 53.050 -0.013 0.000 0.852 370 N CB -0.652 37.831 38.487 -0.006 0.000 0.998 370 N HN 0.473 nan 8.380 nan 0.000 0.424 371 A N 1.188 123.947 122.820 -0.100 0.000 1.883 371 A HA -0.117 4.175 4.320 -0.047 0.000 0.217 371 A C 2.151 179.628 177.584 -0.178 0.000 1.186 371 A CA 1.417 53.368 52.037 -0.143 0.000 0.624 371 A CB -0.365 18.518 19.000 -0.195 0.000 0.822 371 A HN 0.083 nan 8.150 nan 0.000 0.444 372 M N -0.522 118.940 119.600 -0.229 0.000 2.159 372 M HA -0.006 4.446 4.480 -0.047 0.000 0.263 372 M C 2.106 178.358 176.300 -0.079 0.000 1.063 372 M CA 0.943 56.093 55.300 -0.251 0.000 1.110 372 M CB -1.275 31.127 32.600 -0.332 0.000 1.374 372 M HN 0.428 nan 8.290 nan 0.000 0.411 373 I N -0.289 120.271 120.570 -0.016 0.000 2.163 373 I HA -0.324 3.818 4.170 -0.047 0.000 0.243 373 I C 2.453 178.604 176.117 0.057 0.000 1.085 373 I CA 1.246 62.587 61.300 0.069 0.000 1.347 373 I CB -0.325 37.736 38.000 0.102 0.000 1.044 373 I HN 0.188 nan 8.210 nan 0.000 0.408 374 K N 1.060 121.468 120.400 0.014 0.000 2.057 374 K HA -0.067 4.225 4.320 -0.047 0.000 0.206 374 K C 1.930 178.525 176.600 -0.009 0.000 1.050 374 K CA 1.404 57.694 56.287 0.005 0.000 0.935 374 K CB -0.392 32.100 32.500 -0.014 0.000 0.715 374 K HN 0.212 nan 8.250 nan 0.000 0.439 375 L N -0.023 121.172 121.223 -0.047 0.000 2.083 375 L HA -0.124 4.188 4.340 -0.047 0.000 0.209 375 L C 2.233 179.097 176.870 -0.011 0.000 1.083 375 L CA 1.139 55.936 54.840 -0.071 0.000 0.752 375 L CB -0.275 41.692 42.059 -0.155 0.000 0.899 375 L HN 0.168 nan 8.230 nan 0.000 0.433 376 I N -0.944 119.663 120.570 0.063 0.000 2.439 376 I HA -0.253 3.889 4.170 -0.047 0.000 0.251 376 I C 2.534 178.764 176.117 0.187 0.000 1.139 376 I CA 0.899 62.309 61.300 0.184 0.000 1.438 376 I CB -0.105 38.080 38.000 0.309 0.000 1.085 376 I HN 0.307 nan 8.210 nan 0.000 0.427 377 Q N 0.228 120.108 119.800 0.132 0.000 2.135 377 Q HA -0.282 4.030 4.340 -0.047 0.000 0.204 377 Q C 2.173 178.207 176.000 0.057 0.000 0.981 377 Q CA 1.597 57.461 55.803 0.101 0.000 0.856 377 Q CB -0.035 28.742 28.738 0.066 0.000 0.902 377 Q HN 0.561 nan 8.270 nan 0.000 0.425 378 Q N -0.805 119.016 119.800 0.035 0.000 2.187 378 Q HA -0.118 4.194 4.340 -0.047 0.000 0.199 378 Q C 1.675 177.666 176.000 -0.014 0.000 0.957 378 Q CA 0.848 56.650 55.803 -0.002 0.000 0.857 378 Q CB -0.044 28.683 28.738 -0.018 0.000 0.929 378 Q HN 0.328 nan 8.270 nan 0.000 0.453 379 F N 1.244 121.105 119.950 -0.149 0.000 2.102 379 F HA -0.242 4.257 4.527 -0.047 0.000 0.298 379 F C 1.723 177.416 175.800 -0.178 0.000 1.105 379 F CA 1.042 58.913 58.000 -0.216 0.000 1.239 379 F CB -0.074 38.727 39.000 -0.332 0.000 0.991 379 F HN -0.021 nan 8.300 nan 0.000 0.474 380 I N 0.821 121.289 120.570 -0.170 0.000 2.151 380 I HA -0.324 3.818 4.170 -0.047 0.000 0.243 380 I C 1.940 177.948 176.117 -0.182 0.000 1.080 380 I CA 1.722 62.929 61.300 -0.156 0.000 1.339 380 I CB -1.447 36.641 38.000 0.148 0.000 1.039 380 I HN 0.208 nan 8.210 nan 0.000 0.409 381 D N -0.016 120.313 120.400 -0.118 0.000 2.224 381 D HA -0.075 4.537 4.640 -0.047 0.000 0.205 381 D C 1.086 177.303 176.300 -0.137 0.000 0.965 381 D CA 0.944 54.889 54.000 -0.092 0.000 0.852 381 D CB 0.157 40.928 40.800 -0.048 0.000 0.947 381 D HN 0.299 nan 8.370 nan 0.000 0.494 382 Q N -0.021 119.655 119.800 -0.207 0.000 3.605 382 Q HA 0.164 4.476 4.340 -0.047 0.000 0.222 382 Q C -2.618 173.199 176.000 -0.305 0.000 0.915 382 Q CA -1.269 54.417 55.803 -0.195 0.000 0.731 382 Q CB 2.340 31.012 28.738 -0.110 0.000 1.423 382 Q HN 0.105 nan 8.270 nan 0.000 0.446 383 P HA 0.043 nan 4.420 nan 0.000 0.226 383 P C -0.090 177.095 177.300 -0.192 0.000 1.783 383 P CA 0.211 62.860 63.100 -0.751 0.000 0.980 383 P CB -0.322 30.829 31.700 -0.915 0.000 1.967 384 T N -2.166 112.352 114.554 -0.062 0.000 2.948 384 T HA 0.471 4.793 4.350 -0.047 0.000 0.285 384 T C -2.059 172.690 174.700 0.082 0.000 1.019 384 T CA -2.396 59.715 62.100 0.018 0.000 1.013 384 T CB 1.411 70.273 68.868 -0.010 0.000 1.117 384 T HN -0.247 nan 8.240 nan 0.000 0.533 385 P HA -0.023 nan 4.420 nan 0.000 0.218 385 P C 1.150 178.477 177.300 0.045 0.000 1.149 385 P CA 0.917 64.063 63.100 0.076 0.000 0.817 385 P CB 0.082 31.821 31.700 0.064 0.000 0.785 386 E N -0.916 119.300 120.200 0.026 0.000 2.038 386 E HA -0.144 4.178 4.350 -0.047 0.000 0.195 386 E C 2.028 178.626 176.600 -0.003 0.000 1.000 386 E CA 1.770 58.175 56.400 0.009 0.000 0.803 386 E CB -1.582 28.118 29.700 0.000 0.000 0.750 386 E HN 0.193 nan 8.360 nan 0.000 0.448 387 T N 0.753 115.305 114.554 -0.003 0.000 2.720 387 T HA -0.121 4.201 4.350 -0.047 0.000 0.268 387 T C 1.927 176.594 174.700 -0.055 0.000 1.037 387 T CA 1.169 63.258 62.100 -0.019 0.000 1.144 387 T CB -0.305 68.561 68.868 -0.003 0.000 0.864 387 T HN 0.094 nan 8.240 nan 0.000 0.444 388 I N 1.327 121.878 120.570 -0.031 0.000 2.286 388 I HA -0.170 3.972 4.170 -0.047 0.000 0.248 388 I C 2.881 178.946 176.117 -0.088 0.000 1.115 388 I CA 1.002 62.220 61.300 -0.137 0.000 1.392 388 I CB -0.474 37.514 38.000 -0.019 0.000 1.065 388 I HN 0.190 nan 8.210 nan 0.000 0.418 389 A N 0.551 123.357 122.820 -0.023 0.000 1.877 389 A HA -0.203 4.089 4.320 -0.047 0.000 0.216 389 A C 2.403 179.974 177.584 -0.022 0.000 1.186 389 A CA 2.503 54.538 52.037 -0.003 0.000 0.620 389 A CB -1.116 17.889 19.000 0.009 0.000 0.822 389 A HN 0.395 nan 8.150 nan 0.000 0.443 390 T N -0.432 114.097 114.554 -0.042 0.000 2.821 390 T HA -0.083 4.239 4.350 -0.047 0.000 0.267 390 T C 1.864 176.517 174.700 -0.077 0.000 1.046 390 T CA 1.367 63.438 62.100 -0.048 0.000 1.139 390 T CB -0.424 68.416 68.868 -0.047 0.000 0.871 390 T HN 0.138 nan 8.240 nan 0.000 0.454 391 V N 1.863 121.699 119.914 -0.130 0.000 2.287 391 V HA -0.244 3.848 4.120 -0.047 0.000 0.248 391 V C 2.717 178.738 176.094 -0.122 0.000 1.053 391 V CA 1.714 63.898 62.300 -0.192 0.000 1.027 391 V CB -0.697 30.884 31.823 -0.402 0.000 0.646 391 V HN 0.531 nan 8.190 nan 0.000 0.447 392 Q N -0.319 119.454 119.800 -0.045 0.000 2.050 392 Q HA -0.242 4.070 4.340 -0.047 0.000 0.202 392 Q C 2.371 178.413 176.000 0.070 0.000 0.980 392 Q CA 1.565 57.422 55.803 0.089 0.000 0.840 392 Q CB -0.252 28.568 28.738 0.136 0.000 0.898 392 Q HN 0.605 nan 8.270 nan 0.000 0.424 393 K N 0.169 120.584 120.400 0.025 0.000 2.057 393 K HA -0.081 4.211 4.320 -0.047 0.000 0.206 393 K C 2.391 178.986 176.600 -0.010 0.000 1.050 393 K CA 1.152 57.452 56.287 0.021 0.000 0.935 393 K CB -0.185 32.321 32.500 0.010 0.000 0.715 393 K HN 0.003 nan 8.250 nan 0.000 0.439 394 S N 0.684 116.355 115.700 -0.048 0.000 2.355 394 S HA -0.131 4.311 4.470 -0.047 0.000 0.222 394 S C 2.080 176.600 174.600 -0.133 0.000 1.031 394 S CA 1.235 59.386 58.200 -0.081 0.000 0.993 394 S CB -0.178 62.964 63.200 -0.097 0.000 0.859 394 S HN 0.366 nan 8.310 nan 0.000 0.453 395 A N 1.029 123.730 122.820 -0.199 0.000 1.883 395 A HA -0.123 4.170 4.320 -0.047 0.000 0.217 395 A C 2.035 179.460 177.584 -0.265 0.000 1.186 395 A CA 2.139 53.930 52.037 -0.410 0.000 0.624 395 A CB -0.967 17.624 19.000 -0.681 0.000 0.822 395 A HN 0.607 nan 8.150 nan 0.000 0.444 396 E N 0.468 120.671 120.200 0.004 0.000 2.106 396 E HA -0.153 4.169 4.350 -0.047 0.000 0.192 396 E C 1.334 177.975 176.600 0.068 0.000 0.984 396 E CA 1.592 58.087 56.400 0.158 0.000 0.806 396 E CB -0.302 29.526 29.700 0.215 0.000 0.750 396 E HN 0.545 nan 8.360 nan 0.000 0.458 397 D N 0.209 120.618 120.400 0.015 0.000 2.097 397 D HA -0.156 4.456 4.640 -0.047 0.000 0.195 397 D C 1.949 178.235 176.300 -0.022 0.000 0.989 397 D CA 1.238 55.240 54.000 0.004 0.000 0.827 397 D CB -0.304 40.490 40.800 -0.010 0.000 0.966 397 D HN 0.352 nan 8.370 nan 0.000 0.456 398 Q N 0.175 119.935 119.800 -0.067 0.000 2.119 398 Q HA -0.019 4.293 4.340 -0.047 0.000 0.201 398 Q C 2.190 178.148 176.000 -0.070 0.000 0.972 398 Q CA 1.218 56.973 55.803 -0.081 0.000 0.847 398 Q CB -0.107 28.557 28.738 -0.124 0.000 0.903 398 Q HN 0.223 nan 8.270 nan 0.000 0.433 399 A N 1.720 124.482 122.820 -0.095 0.000 1.902 399 A HA -0.216 4.076 4.320 -0.047 0.000 0.217 399 A C 1.931 179.461 177.584 -0.091 0.000 1.181 399 A CA 1.409 53.376 52.037 -0.116 0.000 0.623 399 A CB -0.278 18.506 19.000 -0.360 0.000 0.818 399 A HN 0.163 nan 8.150 nan 0.000 0.443 400 K N -0.870 119.521 120.400 -0.015 0.000 2.097 400 K HA -0.093 4.199 4.320 -0.047 0.000 0.206 400 K C 2.046 178.698 176.600 0.087 0.000 1.049 400 K CA 1.701 58.052 56.287 0.107 0.000 0.933 400 K CB -0.372 32.199 32.500 0.118 0.000 0.717 400 K HN 0.532 nan 8.250 nan 0.000 0.442 401 T N 1.634 116.211 114.554 0.039 0.000 2.812 401 T HA -0.049 4.273 4.350 -0.047 0.000 0.264 401 T C 1.993 176.696 174.700 0.005 0.000 1.042 401 T CA 0.950 63.062 62.100 0.019 0.000 1.140 401 T CB -0.106 68.758 68.868 -0.006 0.000 0.870 401 T HN 0.104 nan 8.240 nan 0.000 0.445 402 I N -0.140 120.417 120.570 -0.022 0.000 2.353 402 I HA -0.027 4.115 4.170 -0.047 0.000 0.248 402 I C 1.372 177.371 176.117 -0.197 0.000 1.119 402 I CA 1.276 62.491 61.300 -0.141 0.000 1.417 402 I CB -0.155 37.692 38.000 -0.254 0.000 1.078 402 I HN 0.153 nan 8.210 nan 0.000 0.421 403 F N 0.365 120.295 119.950 -0.034 0.000 2.732 403 F HA 0.183 4.684 4.527 -0.044 0.000 0.303 403 F C 1.543 177.368 175.800 0.043 0.000 1.110 403 F CA -0.113 57.898 58.000 0.018 0.000 1.355 403 F CB -0.208 38.821 39.000 0.048 0.000 1.081 403 F HN -0.124 nan 8.300 nan 0.000 0.565 404 R N 0.000 120.589 120.500 0.149 0.000 2.786 404 R HA 0.000 4.312 4.340 -0.047 0.000 0.208 404 R CA 0.000 56.160 56.100 0.100 0.000 0.921 404 R CB 0.000 30.342 30.300 0.069 0.000 0.687 404 R HN 0.000 nan 8.270 nan 0.000 0.535