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 3bfx_1_A DATA FIRST_RESID 12 DATA SEQUENCE KLKEVEGTLL QPATVDNWSQ IQSFEAKPDD LLICTYPKAG TTWIQEIVDM DATA SEQUENCE IEQNGXXXXX XXXXXXXXHP FIEWARPPQP SGVEKAKAMP SPRILKTHLS DATA SEQUENCE TQLLPPSFWE NNCKFLYVAR NAKDCMVSYY HFQRMNHMLP DPGTWEEYFE DATA SEQUENCE TFINGKVVWG SWFDHVKGWW EMKDRHQILF LFYEDIKRDP KHEIRKVMQF DATA SEQUENCE MGKKVDETVL DKIVQETSFE KMKENXXXXX XXXXXXXXXX XXXXFMRKGT DATA SEQUENCE VGDWKNHFTV AQNERFDEIY RRKMEGTSIN FSMEL 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.564 176.600 -0.060 0.000 0.988 12 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 12 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 13 L N 1.414 122.595 121.223 -0.069 0.000 2.465 13 L HA 0.593 4.901 4.340 -0.053 0.000 0.257 13 L C -0.859 175.954 176.870 -0.096 0.000 0.988 13 L CA -0.596 54.187 54.840 -0.095 0.000 0.827 13 L CB 2.287 44.288 42.059 -0.096 0.000 1.397 13 L HN 0.823 nan 8.230 nan 0.000 0.410 14 K N 0.646 120.973 120.400 -0.122 0.000 2.316 14 K HA 0.742 5.030 4.320 -0.053 0.000 0.234 14 K C -1.073 175.434 176.600 -0.156 0.000 1.054 14 K CA -0.891 55.322 56.287 -0.123 0.000 0.879 14 K CB 2.059 34.488 32.500 -0.118 0.000 1.252 14 K HN 0.473 nan 8.250 nan 0.000 0.471 15 E N 0.564 120.665 120.200 -0.165 0.000 2.317 15 E HA 0.403 4.721 4.350 -0.053 0.000 0.270 15 E C -1.453 174.989 176.600 -0.263 0.000 0.885 15 E CA -0.910 55.378 56.400 -0.187 0.000 0.760 15 E CB 2.660 32.284 29.700 -0.126 0.000 1.227 15 E HN 0.064 nan 8.360 nan 0.000 0.434 16 V N 2.302 122.018 119.914 -0.330 0.000 2.444 16 V HA 0.127 4.216 4.120 -0.053 0.000 0.294 16 V C 0.048 176.011 176.094 -0.218 0.000 1.022 16 V CA -0.515 61.538 62.300 -0.411 0.000 0.850 16 V CB 1.170 32.460 31.823 -0.889 0.000 0.992 16 V HN 0.835 nan 8.190 nan 0.000 0.426 17 E N 3.659 123.779 120.200 -0.134 0.000 2.403 17 E HA -0.308 4.010 4.350 -0.053 0.000 0.241 17 E C 1.264 177.839 176.600 -0.041 0.000 1.201 17 E CA 0.673 57.041 56.400 -0.054 0.000 0.721 17 E CB -1.157 28.540 29.700 -0.005 0.000 1.245 17 E HN 1.497 nan 8.360 nan 0.000 0.392 18 G N -0.861 107.902 108.800 -0.062 0.000 2.176 18 G HA2 -0.327 3.602 3.960 -0.053 0.000 0.253 18 G HA3 -0.327 3.602 3.960 -0.053 0.000 0.253 18 G C 0.343 175.222 174.900 -0.036 0.000 0.979 18 G CA 0.467 45.541 45.100 -0.043 0.000 0.641 18 G HN 0.294 nan 8.290 nan 0.000 0.530 19 T N 1.968 116.494 114.554 -0.047 0.000 2.771 19 T HA 0.568 4.887 4.350 -0.053 0.000 0.291 19 T C 0.752 175.394 174.700 -0.097 0.000 0.954 19 T CA -0.372 61.713 62.100 -0.025 0.000 1.045 19 T CB 1.355 70.239 68.868 0.025 0.000 0.917 19 T HN 0.337 nan 8.240 nan 0.000 0.484 20 L N 4.632 125.806 121.223 -0.081 0.000 2.455 20 L HA 0.399 4.707 4.340 -0.053 0.000 0.272 20 L C -0.160 176.561 176.870 -0.248 0.000 1.174 20 L CA 0.040 54.799 54.840 -0.136 0.000 0.869 20 L CB 0.113 42.117 42.059 -0.092 0.000 1.130 20 L HN 0.415 nan 8.230 nan 0.000 0.474 21 L N 2.472 123.518 121.223 -0.296 0.000 2.415 21 L HA 0.369 4.677 4.340 -0.053 0.000 0.256 21 L C -0.539 176.140 176.870 -0.317 0.000 1.010 21 L CA -1.102 53.484 54.840 -0.424 0.000 0.826 21 L CB 1.992 43.826 42.059 -0.376 0.000 1.405 21 L HN 0.464 nan 8.230 nan 0.000 0.410 22 Q N 1.956 121.551 119.800 -0.342 0.000 2.349 22 Q HA 0.039 4.348 4.340 -0.053 0.000 0.287 22 Q C -1.684 174.220 176.000 -0.159 0.000 1.044 22 Q CA -1.186 54.488 55.803 -0.216 0.000 0.918 22 Q CB 0.670 29.298 28.738 -0.184 0.000 1.242 22 Q HN 0.291 nan 8.270 nan 0.000 0.405 23 P HA -0.173 nan 4.420 nan 0.000 0.215 23 P C 0.783 178.032 177.300 -0.085 0.000 1.153 23 P CA 1.889 64.930 63.100 -0.100 0.000 0.853 23 P CB 0.081 31.732 31.700 -0.081 0.000 0.788 24 A N -0.789 121.967 122.820 -0.107 0.000 1.972 24 A HA -0.150 4.138 4.320 -0.053 0.000 0.219 24 A C 2.276 179.818 177.584 -0.070 0.000 1.169 24 A CA 2.201 54.169 52.037 -0.114 0.000 0.635 24 A CB -1.883 16.993 19.000 -0.207 0.000 0.810 24 A HN 0.171 nan 8.150 nan 0.000 0.446 25 T N -0.261 114.260 114.554 -0.054 0.000 2.674 25 T HA -0.129 4.189 4.350 -0.053 0.000 0.265 25 T C 1.898 176.713 174.700 0.192 0.000 1.039 25 T CA 1.740 63.888 62.100 0.081 0.000 1.150 25 T CB -0.441 68.477 68.868 0.084 0.000 0.864 25 T HN 0.180 nan 8.240 nan 0.000 0.427 26 V N 2.086 122.029 119.914 0.049 0.000 2.407 26 V HA -0.159 3.929 4.120 -0.053 0.000 0.248 26 V C 2.279 178.435 176.094 0.104 0.000 1.055 26 V CA 1.670 63.978 62.300 0.014 0.000 1.049 26 V CB -0.631 31.110 31.823 -0.137 0.000 0.662 26 V HN 0.404 nan 8.190 nan 0.000 0.455 27 D N -0.017 120.416 120.400 0.055 0.000 2.178 27 D HA -0.153 4.456 4.640 -0.053 0.000 0.201 27 D C 1.820 178.181 176.300 0.101 0.000 0.980 27 D CA 1.130 55.164 54.000 0.057 0.000 0.842 27 D CB -0.405 40.401 40.800 0.011 0.000 0.948 27 D HN 0.490 nan 8.370 nan 0.000 0.472 28 N N -0.356 118.423 118.700 0.131 0.000 2.276 28 N HA -0.042 4.666 4.740 -0.053 0.000 0.212 28 N C 1.191 176.815 175.510 0.192 0.000 1.127 28 N CA -0.322 52.805 53.050 0.129 0.000 0.834 28 N CB 0.140 38.675 38.487 0.081 0.000 1.014 28 N HN 0.267 nan 8.380 nan 0.000 0.491 29 W N 1.379 122.699 121.300 0.034 0.000 2.363 29 W HA -0.187 4.445 4.660 -0.047 0.000 0.296 29 W C 2.254 178.813 176.519 0.068 0.000 1.212 29 W CA 1.518 58.896 57.345 0.054 0.000 1.260 29 W CB 0.052 29.539 29.460 0.045 0.000 1.131 29 W HN 0.190 nan 8.180 nan 0.000 0.530 30 S N -0.093 115.679 115.700 0.120 0.000 2.383 30 S HA -0.311 4.127 4.470 -0.053 0.000 0.227 30 S C 1.783 176.367 174.600 -0.026 0.000 1.026 30 S CA 1.507 59.725 58.200 0.031 0.000 0.981 30 S CB -0.767 62.479 63.200 0.077 0.000 0.818 30 S HN 0.518 nan 8.310 nan 0.000 0.472 31 Q N 0.902 120.704 119.800 0.003 0.000 2.084 31 Q HA -0.051 4.257 4.340 -0.053 0.000 0.202 31 Q C 2.096 178.088 176.000 -0.013 0.000 0.978 31 Q CA 1.754 57.566 55.803 0.015 0.000 0.844 31 Q CB -0.376 28.389 28.738 0.045 0.000 0.898 31 Q HN 0.712 nan 8.270 nan 0.000 0.426 32 I N 0.602 121.105 120.570 -0.112 0.000 2.179 32 I HA -0.286 3.852 4.170 -0.053 0.000 0.242 32 I C 2.422 178.412 176.117 -0.212 0.000 1.088 32 I CA 1.012 62.196 61.300 -0.193 0.000 1.357 32 I CB -0.257 37.513 38.000 -0.383 0.000 1.051 32 I HN 0.303 nan 8.210 nan 0.000 0.409 33 Q N 0.253 119.835 119.800 -0.363 0.000 2.224 33 Q HA -0.104 4.205 4.340 -0.053 0.000 0.203 33 Q C 2.230 178.189 176.000 -0.067 0.000 0.970 33 Q CA 1.672 57.328 55.803 -0.246 0.000 0.865 33 Q CB -0.325 28.241 28.738 -0.288 0.000 0.922 33 Q HN 0.584 nan 8.270 nan 0.000 0.445 34 S N -0.534 115.143 115.700 -0.037 0.000 2.631 34 S HA 0.052 4.491 4.470 -0.053 0.000 0.217 34 S C 0.408 175.007 174.600 -0.001 0.000 0.958 34 S CA -0.644 57.547 58.200 -0.014 0.000 0.920 34 S CB -0.544 62.648 63.200 -0.012 0.000 0.776 34 S HN 0.182 nan 8.310 nan 0.000 0.517 35 F N 3.542 123.423 119.950 -0.116 0.000 2.623 35 F HA 0.155 4.651 4.527 -0.052 0.000 0.383 35 F C 0.413 176.087 175.800 -0.210 0.000 1.077 35 F CA -0.390 57.528 58.000 -0.136 0.000 1.268 35 F CB 0.239 39.166 39.000 -0.120 0.000 1.053 35 F HN 0.206 nan 8.300 nan 0.000 0.571 36 E N 5.564 125.139 120.200 -1.042 0.000 2.046 36 E HA 0.468 4.787 4.350 -0.053 0.000 0.279 36 E C -0.222 175.619 176.600 -1.265 0.000 0.989 36 E CA -0.704 55.172 56.400 -0.874 0.000 0.798 36 E CB 0.835 30.214 29.700 -0.535 0.000 1.086 36 E HN 0.735 nan 8.360 nan 0.000 0.399 37 A N 4.228 126.484 122.820 -0.940 0.000 2.313 37 A HA 0.387 4.676 4.320 -0.053 0.000 0.261 37 A C -0.068 177.284 177.584 -0.388 0.000 1.090 37 A CA -0.243 51.365 52.037 -0.715 0.000 0.807 37 A CB 0.604 19.103 19.000 -0.836 0.000 1.055 37 A HN 0.531 nan 8.150 nan 0.000 0.492 38 K N 0.563 120.828 120.400 -0.223 0.000 2.375 38 K HA 0.401 4.689 4.320 -0.053 0.000 0.249 38 K C -2.350 174.199 176.600 -0.086 0.000 0.942 38 K CA -1.739 54.464 56.287 -0.140 0.000 0.806 38 K CB 2.062 34.494 32.500 -0.113 0.000 1.227 38 K HN 0.230 nan 8.250 nan 0.000 0.430 39 P HA -0.203 nan 4.420 nan 0.000 0.218 39 P C 0.249 177.512 177.300 -0.061 0.000 1.148 39 P CA 1.336 64.409 63.100 -0.045 0.000 0.822 39 P CB 0.134 31.814 31.700 -0.032 0.000 0.784 40 D N -2.321 118.039 120.400 -0.067 0.000 2.328 40 D HA -0.014 4.594 4.640 -0.053 0.000 0.226 40 D C -0.098 176.150 176.300 -0.087 0.000 1.066 40 D CA 0.000 53.951 54.000 -0.082 0.000 0.861 40 D CB -0.915 39.841 40.800 -0.074 0.000 0.912 40 D HN 0.051 nan 8.370 nan 0.000 0.521 41 D N 0.864 121.225 120.400 -0.065 0.000 2.443 41 D HA 0.149 4.758 4.640 -0.053 0.000 0.239 41 D C -0.194 176.039 176.300 -0.112 0.000 1.136 41 D CA -0.193 53.783 54.000 -0.039 0.000 0.879 41 D CB 1.206 42.050 40.800 0.073 0.000 1.195 41 D HN 0.132 nan 8.370 nan 0.000 0.443 42 L N 3.460 124.607 121.223 -0.126 0.000 2.298 42 L HA 0.370 4.678 4.340 -0.053 0.000 0.284 42 L C -1.483 175.279 176.870 -0.180 0.000 1.013 42 L CA -0.775 53.965 54.840 -0.168 0.000 0.824 42 L CB 1.278 43.239 42.059 -0.164 0.000 1.221 42 L HN 0.196 nan 8.230 nan 0.000 0.418 43 L N 6.665 127.751 121.223 -0.228 0.000 2.280 43 L HA 0.557 4.865 4.340 -0.053 0.000 0.287 43 L C -0.665 176.086 176.870 -0.197 0.000 1.023 43 L CA -0.015 54.669 54.840 -0.259 0.000 0.819 43 L CB 0.887 42.691 42.059 -0.425 0.000 1.212 43 L HN 0.546 nan 8.230 nan 0.000 0.420 44 I N 4.837 125.257 120.570 -0.251 0.000 2.352 44 I HA 0.260 4.398 4.170 -0.053 0.000 0.290 44 I C -0.606 175.323 176.117 -0.312 0.000 1.036 44 I CA -0.144 60.998 61.300 -0.264 0.000 1.336 44 I CB 0.602 38.429 38.000 -0.288 0.000 1.407 44 I HN 0.557 nan 8.210 nan 0.000 0.497 45 C N 4.487 123.565 119.300 -0.369 0.000 2.364 45 C HA 0.717 5.146 4.460 -0.053 0.000 0.324 45 C C 0.209 174.818 174.990 -0.634 0.000 1.234 45 C CA -0.522 58.222 59.018 -0.456 0.000 1.417 45 C CB 1.004 28.306 27.740 -0.730 0.000 2.101 45 C HN 0.839 nan 8.230 nan 0.000 0.466 46 T N -0.070 114.247 114.554 -0.396 0.000 2.916 46 T HA 0.511 4.829 4.350 -0.053 0.000 0.305 46 T C -0.940 173.596 174.700 -0.272 0.000 1.119 46 T CA -0.525 61.296 62.100 -0.465 0.000 1.008 46 T CB 1.051 69.755 68.868 -0.273 0.000 1.129 46 T HN 0.524 nan 8.240 nan 0.000 0.480 47 Y N 3.268 123.187 120.300 -0.635 0.000 2.480 47 Y HA 0.373 4.889 4.550 -0.057 0.000 0.338 47 Y C -2.345 173.207 175.900 -0.580 0.000 1.220 47 Y CA -1.353 56.280 58.100 -0.778 0.000 1.430 47 Y CB 0.472 38.588 38.460 -0.574 0.000 1.311 47 Y HN 0.469 nan 8.280 nan 0.000 0.575 48 P HA -0.029 nan 4.420 nan 0.000 0.264 48 P C -0.683 176.197 177.300 -0.701 0.000 1.183 48 P CA 0.660 62.995 63.100 -1.276 0.000 0.763 48 P CB 0.408 31.220 31.700 -1.480 0.000 0.807 49 K N 0.888 120.974 120.400 -0.524 0.000 3.548 49 K HA -0.188 4.101 4.320 -0.053 0.000 0.296 49 K C 0.992 177.509 176.600 -0.138 0.000 1.324 49 K CA 1.490 57.597 56.287 -0.299 0.000 0.976 49 K CB -2.707 29.657 32.500 -0.226 0.000 1.294 49 K HN 0.561 nan 8.250 nan 0.000 0.464 50 A N 0.359 123.128 122.820 -0.085 0.000 2.208 50 A HA 0.485 4.774 4.320 -0.053 0.000 0.209 50 A C 1.384 179.023 177.584 0.092 0.000 1.161 50 A CA 1.623 53.658 52.037 -0.004 0.000 0.782 50 A CB 0.138 19.141 19.000 0.004 0.000 0.816 50 A HN 1.049 nan 8.150 nan 0.000 0.477 51 G N -2.275 106.591 108.800 0.109 0.000 2.207 51 G HA2 -0.123 3.805 3.960 -0.053 0.000 0.193 51 G HA3 -0.123 3.805 3.960 -0.053 0.000 0.193 51 G C 0.630 175.635 174.900 0.175 0.000 1.050 51 G CA 0.461 45.755 45.100 0.322 0.000 0.780 51 G HN 0.232 nan 8.290 nan 0.000 0.504 52 T N 0.724 115.318 114.554 0.067 0.000 2.652 52 T HA -0.154 4.165 4.350 -0.053 0.000 0.267 52 T C 2.559 177.298 174.700 0.065 0.000 1.039 52 T CA 2.351 64.472 62.100 0.034 0.000 1.153 52 T CB -0.481 68.448 68.868 0.102 0.000 0.863 52 T HN 0.364 nan 8.240 nan 0.000 0.428 53 T N 0.659 115.273 114.554 0.100 0.000 2.684 53 T HA -0.148 4.170 4.350 -0.053 0.000 0.267 53 T C 1.479 176.287 174.700 0.180 0.000 1.036 53 T CA 1.339 63.499 62.100 0.101 0.000 1.148 53 T CB -0.433 68.479 68.868 0.072 0.000 0.863 53 T HN 0.440 nan 8.240 nan 0.000 0.436 54 W N 1.544 122.852 121.300 0.013 0.000 2.332 54 W HA -0.047 4.580 4.660 -0.055 0.000 0.321 54 W C 2.086 178.594 176.519 -0.017 0.000 1.219 54 W CA 0.063 57.413 57.345 0.009 0.000 1.277 54 W CB -1.186 28.298 29.460 0.040 0.000 1.161 54 W HN 0.171 nan 8.180 nan 0.000 0.476 55 I N 1.098 121.709 120.570 0.068 0.000 2.361 55 I HA -0.296 3.842 4.170 -0.053 0.000 0.251 55 I C 2.522 178.608 176.117 -0.051 0.000 1.133 55 I CA 1.813 63.041 61.300 -0.119 0.000 1.413 55 I CB -0.765 37.131 38.000 -0.174 0.000 1.073 55 I HN 0.130 nan 8.210 nan 0.000 0.424 56 Q N -0.429 119.375 119.800 0.006 0.000 2.084 56 Q HA -0.272 4.037 4.340 -0.053 0.000 0.202 56 Q C 2.125 178.173 176.000 0.080 0.000 0.978 56 Q CA 1.775 57.610 55.803 0.054 0.000 0.844 56 Q CB -0.117 28.646 28.738 0.041 0.000 0.898 56 Q HN 0.465 nan 8.270 nan 0.000 0.426 57 E N 0.927 121.169 120.200 0.070 0.000 2.072 57 E HA -0.140 4.178 4.350 -0.053 0.000 0.191 57 E C 1.681 178.314 176.600 0.054 0.000 0.985 57 E CA 0.940 57.381 56.400 0.068 0.000 0.801 57 E CB -0.159 29.604 29.700 0.106 0.000 0.750 57 E HN 0.301 nan 8.360 nan 0.000 0.452 58 I N -0.458 120.132 120.570 0.032 0.000 2.127 58 I HA -0.297 3.841 4.170 -0.053 0.000 0.241 58 I C 2.236 178.340 176.117 -0.021 0.000 1.075 58 I CA 1.022 62.308 61.300 -0.023 0.000 1.334 58 I CB -0.326 37.596 38.000 -0.130 0.000 1.040 58 I HN 0.046 nan 8.210 nan 0.000 0.405 59 V N 0.646 120.546 119.914 -0.024 0.000 2.287 59 V HA -0.343 3.745 4.120 -0.053 0.000 0.248 59 V C 2.168 178.269 176.094 0.012 0.000 1.053 59 V CA 2.363 64.647 62.300 -0.026 0.000 1.027 59 V CB -0.647 31.133 31.823 -0.073 0.000 0.646 59 V HN 0.455 nan 8.190 nan 0.000 0.447 60 D N -0.590 119.853 120.400 0.071 0.000 2.117 60 D HA -0.177 4.431 4.640 -0.053 0.000 0.197 60 D C 2.213 178.532 176.300 0.031 0.000 0.987 60 D CA 1.543 55.591 54.000 0.081 0.000 0.829 60 D CB -0.135 40.706 40.800 0.069 0.000 0.961 60 D HN 0.321 nan 8.370 nan 0.000 0.460 61 M N -0.461 119.152 119.600 0.021 0.000 2.175 61 M HA -0.092 4.357 4.480 -0.053 0.000 0.264 61 M C 2.203 178.505 176.300 0.004 0.000 1.063 61 M CA 0.903 56.209 55.300 0.011 0.000 1.119 61 M CB -0.158 32.451 32.600 0.015 0.000 1.377 61 M HN 0.121 nan 8.290 nan 0.000 0.415 62 I N -0.058 120.511 120.570 -0.001 0.000 2.179 62 I HA -0.270 3.869 4.170 -0.053 0.000 0.242 62 I C 2.386 178.498 176.117 -0.009 0.000 1.088 62 I CA 1.269 62.564 61.300 -0.008 0.000 1.357 62 I CB -0.334 37.657 38.000 -0.015 0.000 1.051 62 I HN 0.251 nan 8.210 nan 0.000 0.409 63 E N 0.463 120.659 120.200 -0.008 0.000 2.160 63 E HA -0.246 4.073 4.350 -0.053 0.000 0.195 63 E C 2.131 178.728 176.600 -0.005 0.000 0.991 63 E CA 1.306 57.701 56.400 -0.009 0.000 0.810 63 E CB 0.073 29.772 29.700 -0.003 0.000 0.742 63 E HN 0.319 nan 8.360 nan 0.000 0.466 64 Q N 0.065 119.865 119.800 -0.000 0.000 2.250 64 Q HA 0.076 4.384 4.340 -0.053 0.000 0.200 64 Q C -0.136 175.862 176.000 -0.003 0.000 0.941 64 Q CA 0.806 56.609 55.803 -0.001 0.000 0.872 64 Q CB 0.158 28.896 28.738 0.001 0.000 0.965 64 Q HN 0.482 nan 8.270 nan 0.000 0.480 65 N N -0.515 118.182 118.700 -0.003 0.000 2.549 65 N HA 0.455 5.164 4.740 -0.053 0.000 0.281 65 N C -0.068 175.442 175.510 -0.001 0.000 1.084 65 N CA 0.294 53.342 53.050 -0.003 0.000 0.862 65 N CB 2.226 40.710 38.487 -0.006 0.000 1.333 65 N HN 0.105 nan 8.380 nan 0.000 0.523 81 P HA -0.016 nan 4.420 nan 0.000 0.260 81 P C -0.090 177.162 177.300 -0.081 0.000 1.185 81 P CA 0.312 63.388 63.100 -0.040 0.000 0.763 81 P CB 0.031 31.728 31.700 -0.005 0.000 0.776 82 F N 4.062 123.981 119.950 -0.050 0.000 2.471 82 F HA 0.105 4.601 4.527 -0.052 0.000 0.365 82 F C 1.979 177.812 175.800 0.055 0.000 1.095 82 F CA -0.138 57.849 58.000 -0.022 0.000 1.174 82 F CB -0.010 39.003 39.000 0.021 0.000 1.105 82 F HN 0.316 nan 8.300 nan 0.000 0.535 83 I N 1.282 121.969 120.570 0.194 0.000 2.208 83 I HA -0.202 3.936 4.170 -0.053 0.000 0.245 83 I C 1.838 178.048 176.117 0.155 0.000 1.097 83 I CA 1.687 63.012 61.300 0.041 0.000 1.363 83 I CB -0.355 37.576 38.000 -0.115 0.000 1.051 83 I HN 0.576 nan 8.210 nan 0.000 0.413 84 E N 0.554 120.931 120.200 0.295 0.000 2.478 84 E HA -0.136 4.182 4.350 -0.053 0.000 0.194 84 E C 0.513 177.323 176.600 0.350 0.000 1.045 84 E CA -0.325 56.273 56.400 0.330 0.000 0.868 84 E CB -0.465 29.521 29.700 0.476 0.000 0.885 84 E HN 0.674 nan 8.360 nan 0.000 0.505 85 W N 1.807 123.226 121.300 0.198 0.000 2.216 85 W HA 0.367 4.994 4.660 -0.054 0.000 0.326 85 W C -0.462 176.133 176.519 0.126 0.000 1.319 85 W CA 0.457 57.899 57.345 0.161 0.000 1.213 85 W CB 0.705 30.271 29.460 0.177 0.000 1.171 85 W HN 0.093 nan 8.180 nan 0.000 0.557 86 A N 5.594 128.013 122.820 -0.668 0.000 2.574 86 A HA 0.758 5.047 4.320 -0.053 0.000 0.297 86 A C -1.059 175.887 177.584 -1.063 0.000 1.062 86 A CA -0.873 50.777 52.037 -0.644 0.000 0.686 86 A CB 2.138 21.003 19.000 -0.224 0.000 1.285 86 A HN 0.537 nan 8.150 nan 0.000 0.403 87 R N 1.621 121.645 120.500 -0.794 0.000 2.994 87 R HA 0.257 4.566 4.340 -0.053 0.000 0.219 87 R C -3.325 172.858 176.300 -0.195 0.000 1.645 87 R CA -1.112 54.678 56.100 -0.515 0.000 1.362 87 R CB 0.774 30.711 30.300 -0.606 0.000 1.572 87 R HN 0.550 nan 8.270 nan 0.000 0.659 88 P HA 0.141 nan 4.420 nan 0.000 0.267 88 P C -1.894 175.398 177.300 -0.013 0.000 1.200 88 P CA -0.729 62.346 63.100 -0.042 0.000 0.772 88 P CB 0.457 32.137 31.700 -0.033 0.000 0.855 89 P HA 0.069 nan 4.420 nan 0.000 0.257 89 P C -0.120 177.214 177.300 0.056 0.000 1.325 89 P CA 0.263 63.381 63.100 0.030 0.000 0.850 89 P CB 0.515 32.233 31.700 0.031 0.000 1.324 90 Q N 1.177 121.025 119.800 0.079 0.000 2.417 90 Q HA 0.251 4.560 4.340 -0.053 0.000 0.241 90 Q C -2.182 173.913 176.000 0.160 0.000 1.008 90 Q CA -1.800 54.089 55.803 0.143 0.000 0.901 90 Q CB -0.481 28.403 28.738 0.243 0.000 1.259 90 Q HN 0.128 nan 8.270 nan 0.000 0.489 91 P HA -0.068 nan 4.420 nan 0.000 0.265 91 P C -0.688 176.785 177.300 0.289 0.000 1.193 91 P CA 0.137 63.347 63.100 0.183 0.000 0.765 91 P CB 0.661 32.453 31.700 0.153 0.000 0.823 92 S N 1.651 117.484 115.700 0.221 0.000 2.624 92 S HA 0.270 4.709 4.470 -0.053 0.000 0.263 92 S C 1.795 176.592 174.600 0.328 0.000 1.287 92 S CA 0.027 58.389 58.200 0.270 0.000 0.990 92 S CB 0.487 63.772 63.200 0.141 0.000 0.950 92 S HN 0.517 nan 8.310 nan 0.000 0.561 93 G N -0.014 109.030 108.800 0.407 0.000 2.440 93 G HA2 -0.193 3.736 3.960 -0.053 0.000 0.218 93 G HA3 -0.193 3.736 3.960 -0.053 0.000 0.218 93 G C 1.354 176.321 174.900 0.110 0.000 1.154 93 G CA 1.160 46.425 45.100 0.274 0.000 0.767 93 G HN 1.237 nan 8.290 nan 0.000 0.552 94 V N -1.582 118.380 119.914 0.080 0.000 2.548 94 V HA 0.022 4.110 4.120 -0.053 0.000 0.249 94 V C 2.244 178.440 176.094 0.170 0.000 1.055 94 V CA 2.045 64.376 62.300 0.051 0.000 1.065 94 V CB -0.615 31.265 31.823 0.095 0.000 0.681 94 V HN 0.412 nan 8.190 nan 0.000 0.462 95 E N 0.919 121.207 120.200 0.147 0.000 2.077 95 E HA -0.186 4.133 4.350 -0.053 0.000 0.193 95 E C 2.262 178.937 176.600 0.126 0.000 0.989 95 E CA 1.588 58.068 56.400 0.133 0.000 0.800 95 E CB -0.208 29.562 29.700 0.117 0.000 0.746 95 E HN 0.645 nan 8.360 nan 0.000 0.452 96 K N 0.524 120.999 120.400 0.125 0.000 2.057 96 K HA -0.105 4.184 4.320 -0.053 0.000 0.207 96 K C 2.190 178.850 176.600 0.101 0.000 1.049 96 K CA 1.134 57.480 56.287 0.098 0.000 0.931 96 K CB -0.132 32.418 32.500 0.083 0.000 0.714 96 K HN 0.047 nan 8.250 nan 0.000 0.440 97 A N 1.791 124.684 122.820 0.122 0.000 1.933 97 A HA -0.212 4.076 4.320 -0.053 0.000 0.218 97 A C 2.056 179.786 177.584 0.244 0.000 1.175 97 A CA 1.801 53.942 52.037 0.174 0.000 0.628 97 A CB -0.342 18.734 19.000 0.127 0.000 0.814 97 A HN 0.164 nan 8.150 nan 0.000 0.444 98 K N 0.243 120.798 120.400 0.257 0.000 2.147 98 K HA 0.025 4.313 4.320 -0.053 0.000 0.205 98 K C 1.578 178.228 176.600 0.084 0.000 1.049 98 K CA 1.608 57.994 56.287 0.165 0.000 0.936 98 K CB -0.380 32.201 32.500 0.135 0.000 0.722 98 K HN 0.325 nan 8.250 nan 0.000 0.446 99 A N 0.090 122.960 122.820 0.082 0.000 2.238 99 A HA 0.205 4.493 4.320 -0.053 0.000 0.210 99 A C 0.841 178.451 177.584 0.043 0.000 1.179 99 A CA -0.195 51.873 52.037 0.051 0.000 0.827 99 A CB -0.434 18.595 19.000 0.049 0.000 0.856 99 A HN 0.449 nan 8.150 nan 0.000 0.488 100 M N 2.377 122.010 119.600 0.056 0.000 2.200 100 M HA 0.277 4.725 4.480 -0.053 0.000 0.355 100 M C -2.336 173.980 176.300 0.026 0.000 1.283 100 M CA -1.945 53.380 55.300 0.042 0.000 1.124 100 M CB 0.900 33.533 32.600 0.055 0.000 1.625 100 M HN -0.015 nan 8.290 nan 0.000 0.463 101 P HA 0.120 nan 4.420 nan 0.000 0.271 101 P C -1.018 176.280 177.300 -0.002 0.000 1.216 101 P CA -0.204 62.897 63.100 0.002 0.000 0.776 101 P CB 0.684 32.383 31.700 -0.000 0.000 0.881 102 S N 3.039 118.732 115.700 -0.012 0.000 2.585 102 S HA 0.276 4.714 4.470 -0.053 0.000 0.273 102 S C -1.737 172.847 174.600 -0.027 0.000 1.339 102 S CA -0.621 57.566 58.200 -0.022 0.000 1.028 102 S CB -0.576 62.605 63.200 -0.031 0.000 0.906 102 S HN 0.488 nan 8.310 nan 0.000 0.528 103 P HA 0.243 nan 4.420 nan 0.000 0.276 103 P C -0.819 176.457 177.300 -0.041 0.000 1.235 103 P CA -0.306 62.766 63.100 -0.047 0.000 0.772 103 P CB 0.503 32.164 31.700 -0.066 0.000 0.871 104 R N 2.600 123.082 120.500 -0.030 0.000 2.441 104 R HA 0.503 4.812 4.340 -0.053 0.000 0.284 104 R C 0.122 176.384 176.300 -0.064 0.000 1.070 104 R CA -0.604 55.486 56.100 -0.015 0.000 1.047 104 R CB 0.727 31.050 30.300 0.039 0.000 1.016 104 R HN 0.507 nan 8.270 nan 0.000 0.477 105 I N 4.931 125.438 120.570 -0.106 0.000 2.362 105 I HA 0.321 4.459 4.170 -0.053 0.000 0.289 105 I C -0.361 175.609 176.117 -0.245 0.000 0.994 105 I CA -0.412 60.731 61.300 -0.262 0.000 1.158 105 I CB 1.044 38.754 38.000 -0.484 0.000 1.315 105 I HN 0.323 nan 8.210 nan 0.000 0.451 106 L N 6.741 127.829 121.223 -0.226 0.000 2.283 106 L HA 0.674 4.983 4.340 -0.053 0.000 0.259 106 L C -0.716 175.976 176.870 -0.297 0.000 1.027 106 L CA -0.916 53.814 54.840 -0.183 0.000 0.828 106 L CB 2.280 44.298 42.059 -0.067 0.000 1.380 106 L HN 0.525 nan 8.230 nan 0.000 0.425 107 K N -0.837 119.347 120.400 -0.360 0.000 2.508 107 K HA 0.836 5.124 4.320 -0.053 0.000 0.260 107 K C -1.302 175.113 176.600 -0.309 0.000 0.949 107 K CA -0.691 55.293 56.287 -0.504 0.000 0.834 107 K CB 2.493 34.448 32.500 -0.908 0.000 1.365 107 K HN 0.475 nan 8.250 nan 0.000 0.437 108 T N -0.361 114.082 114.554 -0.185 0.000 2.889 108 T HA 0.292 4.610 4.350 -0.053 0.000 0.315 108 T C -0.879 173.781 174.700 -0.067 0.000 1.291 108 T CA -0.564 61.566 62.100 0.051 0.000 1.028 108 T CB 1.124 70.018 68.868 0.043 0.000 1.235 108 T HN 0.729 nan 8.240 nan 0.000 0.491 109 H N 2.432 121.489 119.070 -0.022 0.000 2.594 109 H HA 0.396 4.922 4.556 -0.051 0.000 0.279 109 H C 0.470 175.928 175.328 0.217 0.000 1.042 109 H CA -0.070 55.785 56.048 -0.321 0.000 1.177 109 H CB 0.165 28.998 29.762 -1.547 0.000 1.524 109 H HN 0.343 nan 8.280 nan 0.000 0.537 110 L N 2.269 123.793 121.223 0.502 0.000 2.485 110 L HA 0.011 4.319 4.340 -0.053 0.000 0.275 110 L C 1.153 178.422 176.870 0.665 0.000 1.207 110 L CA -0.148 55.080 54.840 0.647 0.000 0.855 110 L CB 0.471 42.849 42.059 0.532 0.000 1.114 110 L HN 0.181 nan 8.230 nan 0.000 0.485 111 S N 0.118 116.134 115.700 0.526 0.000 2.596 111 S HA 0.012 4.451 4.470 -0.053 0.000 0.260 111 S C 1.365 176.038 174.600 0.121 0.000 1.336 111 S CA -0.148 58.180 58.200 0.212 0.000 0.993 111 S CB 1.001 64.325 63.200 0.206 0.000 0.923 111 S HN 0.806 nan 8.310 nan 0.000 0.567 112 T N -1.067 113.285 114.554 -0.336 0.000 2.803 112 T HA -0.185 4.134 4.350 -0.053 0.000 0.269 112 T C 1.686 176.392 174.700 0.009 0.000 1.052 112 T CA 1.293 63.177 62.100 -0.360 0.000 1.136 112 T CB -0.622 67.805 68.868 -0.734 0.000 0.864 112 T HN 0.627 nan 8.240 nan 0.000 0.467 113 Q N 1.063 120.871 119.800 0.013 0.000 2.084 113 Q HA 0.080 4.388 4.340 -0.053 0.000 0.202 113 Q C 2.418 178.546 176.000 0.213 0.000 0.978 113 Q CA 1.139 56.998 55.803 0.093 0.000 0.844 113 Q CB -0.384 28.402 28.738 0.079 0.000 0.898 113 Q HN 0.555 nan 8.270 nan 0.000 0.426 114 L N 0.501 121.894 121.223 0.282 0.000 2.567 114 L HA 0.107 4.416 4.340 -0.053 0.000 0.225 114 L C 0.720 177.825 176.870 0.391 0.000 1.119 114 L CA -0.436 54.662 54.840 0.430 0.000 0.871 114 L CB 0.026 42.403 42.059 0.530 0.000 1.036 114 L HN 0.131 nan 8.230 nan 0.000 0.459 115 L N 1.966 123.375 121.223 0.311 0.000 2.490 115 L HA 0.189 4.498 4.340 -0.053 0.000 0.274 115 L C -2.046 174.943 176.870 0.199 0.000 1.201 115 L CA -1.206 53.771 54.840 0.228 0.000 0.869 115 L CB 0.068 42.185 42.059 0.097 0.000 1.123 115 L HN -0.215 nan 8.230 nan 0.000 0.484 116 P HA 0.022 nan 4.420 nan 0.000 0.261 116 P C -2.114 175.282 177.300 0.159 0.000 1.183 116 P CA -0.667 62.536 63.100 0.171 0.000 0.761 116 P CB 0.074 31.922 31.700 0.246 0.000 0.785 117 P HA -0.110 nan 4.420 nan 0.000 0.226 117 P C 1.488 178.856 177.300 0.113 0.000 1.153 117 P CA 0.959 64.178 63.100 0.198 0.000 0.777 117 P CB 0.097 31.939 31.700 0.237 0.000 0.794 118 S N -0.891 114.803 115.700 -0.010 0.000 2.419 118 S HA -0.147 4.291 4.470 -0.053 0.000 0.235 118 S C 1.607 176.128 174.600 -0.132 0.000 1.019 118 S CA 0.914 59.045 58.200 -0.114 0.000 0.982 118 S CB -0.983 62.046 63.200 -0.284 0.000 0.789 118 S HN -0.043 nan 8.310 nan 0.000 0.490 119 F N 0.291 120.193 119.950 -0.080 0.000 2.216 119 F HA 0.012 4.508 4.527 -0.052 0.000 0.300 119 F C 1.883 177.727 175.800 0.074 0.000 1.085 119 F CA 0.958 58.907 58.000 -0.084 0.000 1.326 119 F CB -0.717 38.184 39.000 -0.164 0.000 1.027 119 F HN 0.344 nan 8.300 nan 0.000 0.497 120 W N 0.437 121.980 121.300 0.404 0.000 2.381 120 W HA -0.103 4.523 4.660 -0.056 0.000 0.301 120 W C 2.215 178.892 176.519 0.264 0.000 1.205 120 W CA 0.495 58.000 57.345 0.267 0.000 1.285 120 W CB -0.460 29.055 29.460 0.092 0.000 1.133 120 W HN -0.152 nan 8.180 nan 0.000 0.521 121 E N 0.247 120.666 120.200 0.365 0.000 2.204 121 E HA -0.117 4.201 4.350 -0.053 0.000 0.194 121 E C 1.281 177.977 176.600 0.161 0.000 0.989 121 E CA 0.826 57.359 56.400 0.221 0.000 0.824 121 E CB -0.490 29.286 29.700 0.126 0.000 0.756 121 E HN 0.469 nan 8.360 nan 0.000 0.477 122 N N 1.052 119.838 118.700 0.143 0.000 2.270 122 N HA -0.017 4.691 4.740 -0.053 0.000 0.198 122 N C -0.432 175.147 175.510 0.115 0.000 1.117 122 N CA -0.022 53.074 53.050 0.076 0.000 0.845 122 N CB 0.343 38.820 38.487 -0.016 0.000 0.980 122 N HN -0.020 nan 8.380 nan 0.000 0.486 123 N N 0.515 119.354 118.700 0.231 0.000 2.725 123 N HA -0.154 4.555 4.740 -0.053 0.000 0.251 123 N C -0.486 175.133 175.510 0.182 0.000 1.031 123 N CA 0.423 53.635 53.050 0.269 0.000 0.720 123 N CB -2.198 36.391 38.487 0.170 0.000 0.930 123 N HN 0.274 nan 8.380 nan 0.000 0.543 124 C N 0.504 119.876 119.300 0.120 0.000 2.705 124 C HA 0.146 4.574 4.460 -0.053 0.000 0.382 124 C C 1.472 176.315 174.990 -0.245 0.000 1.322 124 C CA -0.549 58.377 59.018 -0.152 0.000 2.290 124 C CB 0.338 27.896 27.740 -0.303 0.000 2.650 124 C HN 0.269 nan 8.230 nan 0.000 0.695 125 K N 0.783 121.022 120.400 -0.268 0.000 2.276 125 K HA 0.390 4.679 4.320 -0.053 0.000 0.283 125 K C -1.216 175.248 176.600 -0.227 0.000 1.044 125 K CA 0.468 56.675 56.287 -0.134 0.000 0.944 125 K CB 0.418 32.716 32.500 -0.336 0.000 1.012 125 K HN 0.430 nan 8.250 nan 0.000 0.472 126 F N 2.946 123.125 119.950 0.381 0.000 2.467 126 F HA 0.292 4.789 4.527 -0.050 0.000 0.336 126 F C -0.250 175.660 175.800 0.183 0.000 1.123 126 F CA -1.214 56.917 58.000 0.218 0.000 0.964 126 F CB 1.078 40.234 39.000 0.260 0.000 1.136 126 F HN 0.202 nan 8.300 nan 0.000 0.447 127 L N 5.376 126.704 121.223 0.175 0.000 2.277 127 L HA 0.421 4.729 4.340 -0.053 0.000 0.284 127 L C -1.592 175.186 176.870 -0.153 0.000 1.028 127 L CA -0.789 54.038 54.840 -0.023 0.000 0.835 127 L CB 0.152 42.197 42.059 -0.024 0.000 1.215 127 L HN 0.565 nan 8.230 nan 0.000 0.425 128 Y N 4.386 124.478 120.300 -0.347 0.000 2.330 128 Y HA 0.683 5.199 4.550 -0.056 0.000 0.336 128 Y C -0.804 174.729 175.900 -0.613 0.000 1.036 128 Y CA -0.505 57.257 58.100 -0.565 0.000 1.125 128 Y CB 1.565 39.598 38.460 -0.711 0.000 1.194 128 Y HN 0.347 nan 8.280 nan 0.000 0.469 129 V N 6.104 125.423 119.914 -0.993 0.000 2.444 129 V HA 0.745 4.834 4.120 -0.053 0.000 0.294 129 V C -0.252 175.419 176.094 -0.705 0.000 1.022 129 V CA -0.728 61.189 62.300 -0.639 0.000 0.850 129 V CB 1.017 32.634 31.823 -0.343 0.000 0.992 129 V HN 0.938 nan 8.190 nan 0.000 0.426 130 A N 5.343 127.922 122.820 -0.401 0.000 2.306 130 A HA 0.961 5.249 4.320 -0.053 0.000 0.330 130 A C -0.222 177.598 177.584 0.392 0.000 1.146 130 A CA -0.708 51.366 52.037 0.062 0.000 0.827 130 A CB 1.319 20.459 19.000 0.233 0.000 1.178 130 A HN 0.839 nan 8.150 nan 0.000 0.490 131 R N 0.562 121.414 120.500 0.588 0.000 2.698 131 R HA 0.316 4.625 4.340 -0.053 0.000 0.275 131 R C -0.731 175.821 176.300 0.421 0.000 1.001 131 R CA -0.596 55.826 56.100 0.538 0.000 0.896 131 R CB 1.147 31.558 30.300 0.185 0.000 1.218 131 R HN 1.012 nan 8.270 nan 0.000 0.462 132 N N 2.090 120.913 118.700 0.204 0.000 2.395 132 N HA -0.035 4.674 4.740 -0.053 0.000 0.246 132 N C 0.736 175.878 175.510 -0.614 0.000 1.246 132 N CA 0.726 53.549 53.050 -0.378 0.000 0.879 132 N CB 1.153 39.497 38.487 -0.238 0.000 1.098 132 N HN 0.660 nan 8.380 nan 0.000 0.444 133 A N 2.192 124.269 122.820 -1.238 0.000 1.972 133 A HA -0.187 4.101 4.320 -0.053 0.000 0.219 133 A C 1.882 178.903 177.584 -0.938 0.000 1.169 133 A CA 1.250 52.291 52.037 -1.660 0.000 0.635 133 A CB -0.520 17.342 19.000 -1.896 0.000 0.810 133 A HN 0.826 nan 8.150 nan 0.000 0.446 134 K N -0.563 119.253 120.400 -0.972 0.000 2.062 134 K HA -0.082 4.207 4.320 -0.053 0.000 0.205 134 K C 1.313 177.628 176.600 -0.476 0.000 1.051 134 K CA 1.248 56.954 56.287 -0.967 0.000 0.941 134 K CB -0.194 31.188 32.500 -1.863 0.000 0.719 134 K HN 0.322 nan 8.250 nan 0.000 0.440 135 D N 0.772 120.947 120.400 -0.375 0.000 2.183 135 D HA -0.094 4.514 4.640 -0.053 0.000 0.203 135 D C 1.936 178.144 176.300 -0.152 0.000 0.969 135 D CA 0.744 54.658 54.000 -0.142 0.000 0.842 135 D CB -0.259 40.492 40.800 -0.080 0.000 0.957 135 D HN 0.158 nan 8.370 nan 0.000 0.484 136 C N 0.713 119.891 119.300 -0.203 0.000 2.429 136 C HA -0.082 4.346 4.460 -0.053 0.000 0.277 136 C C 2.731 177.653 174.990 -0.114 0.000 1.262 136 C CA 0.409 59.402 59.018 -0.042 0.000 1.733 136 C CB -0.801 27.032 27.740 0.155 0.000 2.010 136 C HN 0.396 nan 8.230 nan 0.000 0.483 137 M N 0.486 119.729 119.600 -0.594 0.000 2.080 137 M HA -0.152 4.297 4.480 -0.053 0.000 0.260 137 M C 2.086 178.423 176.300 0.062 0.000 1.068 137 M CA 2.011 56.803 55.300 -0.847 0.000 1.109 137 M CB -0.233 31.836 32.600 -0.885 0.000 1.342 137 M HN 0.247 nan 8.290 nan 0.000 0.405 138 V N -0.323 119.666 119.914 0.125 0.000 2.295 138 V HA -0.252 3.836 4.120 -0.053 0.000 0.246 138 V C 2.510 178.730 176.094 0.211 0.000 1.049 138 V CA 2.149 64.516 62.300 0.112 0.000 1.024 138 V CB -0.851 30.849 31.823 -0.205 0.000 0.648 138 V HN 0.639 nan 8.190 nan 0.000 0.447 139 S N -1.489 114.312 115.700 0.168 0.000 2.382 139 S HA -0.202 4.236 4.470 -0.053 0.000 0.228 139 S C 2.041 176.854 174.600 0.355 0.000 1.027 139 S CA 1.383 59.713 58.200 0.215 0.000 0.991 139 S CB -0.365 62.869 63.200 0.056 0.000 0.823 139 S HN 0.614 nan 8.310 nan 0.000 0.469 140 Y N 0.894 121.344 120.300 0.249 0.000 2.263 140 Y HA -0.023 4.494 4.550 -0.056 0.000 0.292 140 Y C 2.062 178.097 175.900 0.225 0.000 1.130 140 Y CA 0.790 59.102 58.100 0.354 0.000 1.179 140 Y CB -1.344 37.447 38.460 0.552 0.000 0.998 140 Y HN 0.494 nan 8.280 nan 0.000 0.532 141 Y N 0.203 120.548 120.300 0.075 0.000 2.081 141 Y HA -0.336 4.181 4.550 -0.055 0.000 0.280 141 Y C 2.491 178.266 175.900 -0.207 0.000 1.163 141 Y CA 2.608 60.421 58.100 -0.479 0.000 1.135 141 Y CB -0.951 37.365 38.460 -0.240 0.000 0.970 141 Y HN 0.251 nan 8.280 nan 0.000 0.498 142 H N -1.898 117.179 119.070 0.011 0.000 2.389 142 H HA -0.133 4.393 4.556 -0.050 0.000 0.299 142 H C 1.914 177.282 175.328 0.065 0.000 1.081 142 H CA 1.634 57.659 56.048 -0.039 0.000 1.345 142 H CB -0.485 29.376 29.762 0.164 0.000 1.393 142 H HN 0.406 nan 8.280 nan 0.000 0.520 143 F N 1.915 121.975 119.950 0.183 0.000 2.095 143 F HA -0.239 4.254 4.527 -0.056 0.000 0.298 143 F C 2.164 178.019 175.800 0.092 0.000 1.104 143 F CA 1.560 59.668 58.000 0.180 0.000 1.232 143 F CB -0.279 38.883 39.000 0.271 0.000 0.987 143 F HN 0.150 nan 8.300 nan 0.000 0.475 144 Q N -0.313 119.512 119.800 0.042 0.000 2.170 144 Q HA -0.204 4.105 4.340 -0.053 0.000 0.203 144 Q C 2.295 178.160 176.000 -0.225 0.000 0.976 144 Q CA 1.575 57.287 55.803 -0.152 0.000 0.858 144 Q CB -0.276 28.349 28.738 -0.189 0.000 0.907 144 Q HN 0.471 nan 8.270 nan 0.000 0.433 145 R N 0.532 120.870 120.500 -0.270 0.000 2.075 145 R HA -0.071 4.237 4.340 -0.053 0.000 0.232 145 R C 2.310 178.509 176.300 -0.167 0.000 1.126 145 R CA 1.684 57.641 56.100 -0.238 0.000 0.963 145 R CB -0.202 29.919 30.300 -0.298 0.000 0.858 145 R HN 0.375 nan 8.270 nan 0.000 0.435 146 M N -0.705 118.795 119.600 -0.167 0.000 2.541 146 M HA 0.135 4.584 4.480 -0.053 0.000 0.252 146 M C 0.456 176.646 176.300 -0.183 0.000 1.125 146 M CA 0.604 55.801 55.300 -0.173 0.000 1.091 146 M CB 0.167 32.635 32.600 -0.220 0.000 1.420 146 M HN -0.143 nan 8.290 nan 0.000 0.486 147 N N 1.916 120.446 118.700 -0.284 0.000 2.469 147 N HA 0.066 4.775 4.740 -0.053 0.000 0.253 147 N C 0.609 175.996 175.510 -0.205 0.000 0.970 147 N CA -0.127 52.729 53.050 -0.323 0.000 0.940 147 N CB 0.616 38.651 38.487 -0.754 0.000 1.128 147 N HN 0.358 nan 8.380 nan 0.000 0.503 148 H N 3.477 122.469 119.070 -0.131 0.000 2.518 148 H HA -0.022 4.503 4.556 -0.051 0.000 0.289 148 H C 0.684 175.974 175.328 -0.064 0.000 1.051 148 H CA 0.716 56.714 56.048 -0.084 0.000 1.280 148 H CB 0.329 30.059 29.762 -0.054 0.000 1.380 148 H HN 0.447 nan 8.280 nan 0.000 0.566 149 M N 0.803 120.094 119.600 -0.515 0.000 2.595 149 M HA 0.230 4.678 4.480 -0.053 0.000 0.248 149 M C 0.366 176.570 176.300 -0.159 0.000 1.119 149 M CA 0.229 55.327 55.300 -0.338 0.000 1.079 149 M CB 0.065 32.467 32.600 -0.330 0.000 1.472 149 M HN 0.138 nan 8.290 nan 0.000 0.501 150 L N 0.979 122.110 121.223 -0.153 0.000 2.334 150 L HA 0.432 4.740 4.340 -0.053 0.000 0.273 150 L C -2.062 174.764 176.870 -0.074 0.000 1.013 150 L CA -2.018 52.773 54.840 -0.082 0.000 0.816 150 L CB 1.437 43.459 42.059 -0.062 0.000 1.278 150 L HN -0.095 nan 8.230 nan 0.000 0.431 151 P HA -0.011 nan 4.420 nan 0.000 0.269 151 P C -0.845 176.430 177.300 -0.042 0.000 1.209 151 P CA -0.324 62.757 63.100 -0.032 0.000 0.776 151 P CB 0.438 32.131 31.700 -0.011 0.000 0.876 152 D N 3.328 123.708 120.400 -0.033 0.000 2.531 152 D HA -0.051 4.558 4.640 -0.053 0.000 0.239 152 D C -1.140 175.155 176.300 -0.009 0.000 1.144 152 D CA -1.097 52.880 54.000 -0.039 0.000 0.869 152 D CB 0.334 41.126 40.800 -0.013 0.000 1.160 152 D HN 0.243 nan 8.370 nan 0.000 0.484 153 P HA 0.144 nan 4.420 nan 0.000 0.249 153 P C 0.734 178.159 177.300 0.208 0.000 1.229 153 P CA 0.443 63.573 63.100 0.049 0.000 0.788 153 P CB 0.134 31.644 31.700 -0.317 0.000 1.072 154 G N 0.685 109.566 108.800 0.136 0.000 2.642 154 G HA2 -0.195 3.733 3.960 -0.053 0.000 0.231 154 G HA3 -0.195 3.733 3.960 -0.053 0.000 0.231 154 G C -0.054 174.993 174.900 0.246 0.000 1.338 154 G CA -0.139 45.058 45.100 0.161 0.000 0.883 154 G HN 0.506 nan 8.290 nan 0.000 0.570 155 T N -1.574 113.108 114.554 0.214 0.000 2.813 155 T HA 0.271 4.590 4.350 -0.053 0.000 0.297 155 T C 1.404 176.276 174.700 0.286 0.000 1.036 155 T CA 0.799 63.050 62.100 0.251 0.000 1.044 155 T CB 1.060 70.020 68.868 0.155 0.000 0.993 155 T HN 1.260 nan 8.240 nan 0.000 0.535 156 W N 1.471 122.772 121.300 0.002 0.000 2.321 156 W HA -0.232 4.404 4.660 -0.040 0.000 0.306 156 W C 1.397 177.868 176.519 -0.080 0.000 1.217 156 W CA 1.994 59.156 57.345 -0.306 0.000 1.257 156 W CB -0.273 28.969 29.460 -0.364 0.000 1.145 156 W HN 0.832 nan 8.180 nan 0.000 0.509 157 E N 0.504 120.634 120.200 -0.117 0.000 2.110 157 E HA -0.208 4.111 4.350 -0.053 0.000 0.193 157 E C 1.882 178.396 176.600 -0.143 0.000 0.988 157 E CA 1.937 58.205 56.400 -0.221 0.000 0.804 157 E CB -0.629 29.029 29.700 -0.069 0.000 0.745 157 E HN 0.414 nan 8.360 nan 0.000 0.458 158 E N -0.561 119.622 120.200 -0.029 0.000 2.047 158 E HA -0.188 4.131 4.350 -0.053 0.000 0.191 158 E C 1.773 178.388 176.600 0.026 0.000 0.987 158 E CA 0.912 57.326 56.400 0.023 0.000 0.799 158 E CB -0.232 29.515 29.700 0.078 0.000 0.752 158 E HN 0.264 nan 8.360 nan 0.000 0.449 159 Y N 0.402 120.647 120.300 -0.092 0.000 2.207 159 Y HA -0.275 4.254 4.550 -0.034 0.000 0.287 159 Y C 1.948 177.734 175.900 -0.190 0.000 1.156 159 Y CA 1.379 59.431 58.100 -0.079 0.000 1.182 159 Y CB -0.344 38.140 38.460 0.041 0.000 0.979 159 Y HN 0.067 nan 8.280 nan 0.000 0.521 160 F N 1.171 120.745 119.950 -0.627 0.000 2.063 160 F HA -0.322 4.185 4.527 -0.034 0.000 0.298 160 F C 2.232 177.841 175.800 -0.318 0.000 1.109 160 F CA 2.440 60.033 58.000 -0.679 0.000 1.212 160 F CB -0.322 38.165 39.000 -0.854 0.000 0.973 160 F HN 0.039 nan 8.300 nan 0.000 0.480 161 E N -0.290 119.840 120.200 -0.116 0.000 2.106 161 E HA -0.132 4.187 4.350 -0.053 0.000 0.192 161 E C 2.278 178.777 176.600 -0.168 0.000 0.984 161 E CA 1.663 57.990 56.400 -0.123 0.000 0.806 161 E CB -0.928 28.768 29.700 -0.007 0.000 0.750 161 E HN 0.431 nan 8.360 nan 0.000 0.458 162 T N 1.334 115.775 114.554 -0.189 0.000 2.652 162 T HA -0.167 4.152 4.350 -0.053 0.000 0.267 162 T C 1.654 176.199 174.700 -0.257 0.000 1.039 162 T CA 1.365 63.344 62.100 -0.203 0.000 1.153 162 T CB -0.486 68.263 68.868 -0.198 0.000 0.863 162 T HN 0.166 nan 8.240 nan 0.000 0.428 163 F N 1.175 120.775 119.950 -0.585 0.000 2.146 163 F HA 0.022 4.535 4.527 -0.024 0.000 0.298 163 F C 2.018 177.730 175.800 -0.147 0.000 1.096 163 F CA 0.955 58.703 58.000 -0.420 0.000 1.275 163 F CB -0.301 38.368 39.000 -0.551 0.000 1.008 163 F HN 0.066 nan 8.300 nan 0.000 0.480 164 I N 0.461 121.025 120.570 -0.011 0.000 2.264 164 I HA -0.331 3.807 4.170 -0.053 0.000 0.248 164 I C 1.509 177.604 176.117 -0.035 0.000 1.111 164 I CA 1.200 62.514 61.300 0.024 0.000 1.382 164 I CB -0.526 37.363 38.000 -0.185 0.000 1.060 164 I HN 0.163 nan 8.210 nan 0.000 0.418 165 N N 0.715 119.356 118.700 -0.098 0.000 2.461 165 N HA 0.010 4.719 4.740 -0.053 0.000 0.188 165 N C 1.273 176.747 175.510 -0.060 0.000 1.134 165 N CA 1.009 54.010 53.050 -0.081 0.000 0.878 165 N CB 0.376 38.814 38.487 -0.081 0.000 0.972 165 N HN 0.440 nan 8.380 nan 0.000 0.456 166 G N 0.652 109.394 108.800 -0.096 0.000 2.143 166 G HA2 -0.260 3.668 3.960 -0.053 0.000 0.248 166 G HA3 -0.260 3.668 3.960 -0.053 0.000 0.248 166 G C 0.225 175.108 174.900 -0.028 0.000 0.991 166 G CA -0.031 45.033 45.100 -0.060 0.000 0.689 166 G HN 0.154 nan 8.290 nan 0.000 0.522 167 K N 0.547 120.908 120.400 -0.064 0.000 3.006 167 K HA 0.440 4.728 4.320 -0.053 0.000 0.262 167 K C 0.655 177.238 176.600 -0.028 0.000 1.289 167 K CA 0.517 56.781 56.287 -0.038 0.000 1.245 167 K CB 0.073 32.547 32.500 -0.044 0.000 1.614 167 K HN 0.994 nan 8.250 nan 0.000 0.322 168 V N -3.364 116.553 119.914 0.005 0.000 3.130 168 V HA 0.497 4.586 4.120 -0.053 0.000 0.310 168 V C 0.275 176.427 176.094 0.098 0.000 1.158 168 V CA -1.312 60.997 62.300 0.016 0.000 1.029 168 V CB 1.769 33.572 31.823 -0.033 0.000 1.057 168 V HN -0.108 nan 8.190 nan 0.000 0.436 169 V N 2.668 122.655 119.914 0.122 0.000 2.673 169 V HA 0.112 4.200 4.120 -0.053 0.000 0.303 169 V C 0.919 177.194 176.094 0.302 0.000 1.046 169 V CA 0.817 63.151 62.300 0.057 0.000 1.126 169 V CB -0.447 31.342 31.823 -0.057 0.000 0.934 169 V HN 1.109 nan 8.190 nan 0.000 0.487 170 W N 2.450 123.828 121.300 0.129 0.000 2.303 170 W HA -0.247 4.377 4.660 -0.060 0.000 0.267 170 W C 0.985 177.652 176.519 0.248 0.000 1.054 170 W CA 1.231 58.667 57.345 0.152 0.000 0.501 170 W CB -1.714 27.769 29.460 0.037 0.000 2.076 170 W HN 1.436 nan 8.180 nan 0.000 1.317 171 G N 0.029 109.048 108.800 0.366 0.000 2.568 171 G HA2 -0.141 3.787 3.960 -0.053 0.000 0.222 171 G HA3 -0.141 3.787 3.960 -0.053 0.000 0.222 171 G C -0.138 175.002 174.900 0.401 0.000 1.321 171 G CA 0.290 45.581 45.100 0.318 0.000 0.893 171 G HN 0.892 nan 8.290 nan 0.000 0.569 172 S N -0.538 115.338 115.700 0.293 0.000 2.528 172 S HA 0.303 4.741 4.470 -0.053 0.000 0.277 172 S C 1.095 175.760 174.600 0.108 0.000 1.297 172 S CA 0.908 59.222 58.200 0.189 0.000 1.052 172 S CB 0.352 63.672 63.200 0.201 0.000 0.917 172 S HN 1.174 nan 8.310 nan 0.000 0.492 173 W N 5.870 126.824 121.300 -0.578 0.000 2.305 173 W HA -0.233 4.382 4.660 -0.076 0.000 0.308 173 W C 1.000 177.238 176.519 -0.468 0.000 1.226 173 W CA 1.647 58.334 57.345 -1.096 0.000 1.253 173 W CB -0.434 28.401 29.460 -1.042 0.000 1.146 173 W HN 0.880 nan 8.180 nan 0.000 0.507 174 F N 0.876 120.923 119.950 0.160 0.000 2.102 174 F HA -0.233 4.266 4.527 -0.046 0.000 0.298 174 F C 2.359 178.131 175.800 -0.047 0.000 1.105 174 F CA 1.996 60.050 58.000 0.089 0.000 1.239 174 F CB -1.195 37.866 39.000 0.101 0.000 0.991 174 F HN -0.193 nan 8.300 nan 0.000 0.474 175 D N -1.356 119.167 120.400 0.206 0.000 2.117 175 D HA -0.183 4.425 4.640 -0.053 0.000 0.197 175 D C 2.238 178.615 176.300 0.128 0.000 0.987 175 D CA 1.206 55.290 54.000 0.140 0.000 0.829 175 D CB -0.627 40.263 40.800 0.150 0.000 0.961 175 D HN 0.312 nan 8.370 nan 0.000 0.460 176 H N 0.635 119.751 119.070 0.077 0.000 2.270 176 H HA -0.076 4.444 4.556 -0.060 0.000 0.299 176 H C 2.142 177.590 175.328 0.201 0.000 1.077 176 H CA 1.252 57.434 56.048 0.224 0.000 1.294 176 H CB -0.072 29.849 29.762 0.264 0.000 1.371 176 H HN -0.054 nan 8.280 nan 0.000 0.491 177 V N 1.325 121.273 119.914 0.057 0.000 2.358 177 V HA -0.214 3.875 4.120 -0.053 0.000 0.246 177 V C 2.581 178.742 176.094 0.112 0.000 1.047 177 V CA 1.730 64.046 62.300 0.026 0.000 1.035 177 V CB -0.361 31.154 31.823 -0.514 0.000 0.658 177 V HN 0.349 nan 8.190 nan 0.000 0.452 178 K N 0.233 120.654 120.400 0.036 0.000 2.032 178 K HA -0.161 4.127 4.320 -0.053 0.000 0.209 178 K C 2.267 178.916 176.600 0.081 0.000 1.048 178 K CA 1.645 57.983 56.287 0.085 0.000 0.927 178 K CB -0.767 31.768 32.500 0.058 0.000 0.712 178 K HN 0.557 nan 8.250 nan 0.000 0.441 179 G N 0.495 109.293 108.800 -0.003 0.000 2.459 179 G HA2 -0.249 3.680 3.960 -0.053 0.000 0.217 179 G HA3 -0.249 3.680 3.960 -0.053 0.000 0.217 179 G C 1.125 175.884 174.900 -0.235 0.000 1.183 179 G CA 0.832 45.835 45.100 -0.161 0.000 0.776 179 G HN 0.367 nan 8.290 nan 0.000 0.552 180 W N -0.525 120.694 121.300 -0.134 0.000 2.388 180 W HA 0.098 4.723 4.660 -0.058 0.000 0.294 180 W C 2.369 178.872 176.519 -0.026 0.000 1.212 180 W CA 0.318 57.535 57.345 -0.213 0.000 1.271 180 W CB -0.291 28.721 29.460 -0.746 0.000 1.126 180 W HN 0.223 nan 8.180 nan 0.000 0.535 181 W N 1.795 123.122 121.300 0.045 0.000 2.335 181 W HA -0.245 4.383 4.660 -0.053 0.000 0.311 181 W C 1.433 177.843 176.519 -0.181 0.000 1.213 181 W CA 2.212 59.408 57.345 -0.247 0.000 1.274 181 W CB -0.321 28.972 29.460 -0.277 0.000 1.148 181 W HN 0.053 nan 8.180 nan 0.000 0.498 182 E N -0.148 120.024 120.200 -0.047 0.000 2.085 182 E HA -0.280 4.038 4.350 -0.053 0.000 0.194 182 E C 2.169 178.638 176.600 -0.217 0.000 0.994 182 E CA 1.715 58.023 56.400 -0.153 0.000 0.801 182 E CB -0.505 29.125 29.700 -0.116 0.000 0.743 182 E HN 0.158 nan 8.360 nan 0.000 0.453 183 M N 1.143 120.618 119.600 -0.208 0.000 2.394 183 M HA -0.091 4.357 4.480 -0.053 0.000 0.264 183 M C 2.098 178.374 176.300 -0.041 0.000 1.073 183 M CA 1.131 56.322 55.300 -0.182 0.000 1.111 183 M CB -0.639 31.712 32.600 -0.415 0.000 1.401 183 M HN 0.094 nan 8.290 nan 0.000 0.448 184 K N -0.202 120.139 120.400 -0.097 0.000 2.280 184 K HA -0.166 4.122 4.320 -0.053 0.000 0.202 184 K C 0.556 177.086 176.600 -0.116 0.000 1.047 184 K CA 1.508 57.755 56.287 -0.067 0.000 0.942 184 K CB -0.201 32.162 32.500 -0.228 0.000 0.739 184 K HN 0.170 nan 8.250 nan 0.000 0.457 185 D N 0.585 120.873 120.400 -0.186 0.000 2.323 185 D HA -0.011 4.598 4.640 -0.053 0.000 0.209 185 D C 1.374 177.591 176.300 -0.139 0.000 0.973 185 D CA 0.678 54.571 54.000 -0.177 0.000 0.874 185 D CB 0.293 40.969 40.800 -0.207 0.000 0.930 185 D HN 0.231 nan 8.370 nan 0.000 0.521 186 R N -1.040 119.370 120.500 -0.150 0.000 2.469 186 R HA 0.177 4.485 4.340 -0.053 0.000 0.250 186 R C 0.170 176.155 176.300 -0.525 0.000 0.909 186 R CA 0.162 56.072 56.100 -0.316 0.000 1.050 186 R CB 0.832 30.897 30.300 -0.391 0.000 1.256 186 R HN 0.138 nan 8.270 nan 0.000 0.550 187 H N -0.978 118.128 119.070 0.061 0.000 2.907 187 H HA 0.190 4.715 4.556 -0.052 0.000 0.361 187 H C -0.994 174.510 175.328 0.293 0.000 1.194 187 H CA -0.816 55.367 56.048 0.224 0.000 1.152 187 H CB 1.513 31.449 29.762 0.291 0.000 1.867 187 H HN -0.112 nan 8.280 nan 0.000 0.561 188 Q N 1.949 122.092 119.800 0.571 0.000 2.837 188 Q HA 0.278 4.586 4.340 -0.053 0.000 0.235 188 Q C -0.933 175.471 176.000 0.673 0.000 1.348 188 Q CA -0.133 55.977 55.803 0.511 0.000 0.990 188 Q CB -0.746 28.235 28.738 0.404 0.000 1.570 188 Q HN 0.341 nan 8.270 nan 0.000 0.575 189 I N 3.448 124.305 120.570 0.478 0.000 2.362 189 I HA 0.194 4.333 4.170 -0.053 0.000 0.289 189 I C -0.710 175.453 176.117 0.077 0.000 0.994 189 I CA -1.108 60.428 61.300 0.392 0.000 1.158 189 I CB 1.473 39.705 38.000 0.386 0.000 1.315 189 I HN 0.382 nan 8.210 nan 0.000 0.451 190 L N 7.751 128.778 121.223 -0.326 0.000 2.261 190 L HA 0.381 4.690 4.340 -0.053 0.000 0.289 190 L C -1.196 175.583 176.870 -0.152 0.000 1.059 190 L CA 0.222 54.749 54.840 -0.521 0.000 0.816 190 L CB 0.292 41.556 42.059 -1.325 0.000 1.191 190 L HN 0.407 nan 8.230 nan 0.000 0.431 191 F N 6.306 126.190 119.950 -0.110 0.000 2.332 191 F HA 0.529 5.022 4.527 -0.057 0.000 0.368 191 F C -0.800 174.976 175.800 -0.039 0.000 1.110 191 F CA -0.576 57.420 58.000 -0.006 0.000 1.087 191 F CB 0.566 39.599 39.000 0.056 0.000 1.235 191 F HN 0.367 nan 8.300 nan 0.000 0.470 192 L N 5.058 126.198 121.223 -0.139 0.000 2.332 192 L HA 0.537 4.846 4.340 -0.053 0.000 0.269 192 L C -1.141 175.577 176.870 -0.253 0.000 1.016 192 L CA -1.065 53.740 54.840 -0.059 0.000 0.809 192 L CB 1.811 43.802 42.059 -0.113 0.000 1.280 192 L HN 0.407 nan 8.230 nan 0.000 0.447 193 F N -0.533 119.494 119.950 0.128 0.000 2.493 193 F HA 0.225 4.719 4.527 -0.054 0.000 0.329 193 F C 0.671 176.580 175.800 0.182 0.000 1.126 193 F CA -0.512 57.607 58.000 0.199 0.000 0.937 193 F CB 1.281 40.396 39.000 0.193 0.000 1.146 193 F HN 0.332 nan 8.300 nan 0.000 0.442 194 Y N 1.952 122.406 120.300 0.257 0.000 2.096 194 Y HA -0.343 4.177 4.550 -0.050 0.000 0.278 194 Y C 1.840 177.925 175.900 0.308 0.000 1.192 194 Y CA 2.304 60.556 58.100 0.253 0.000 1.143 194 Y CB 0.134 38.772 38.460 0.297 0.000 0.963 194 Y HN 0.635 nan 8.280 nan 0.000 0.505 195 E N 0.074 120.600 120.200 0.543 0.000 2.150 195 E HA -0.163 4.155 4.350 -0.053 0.000 0.193 195 E C 1.747 178.478 176.600 0.219 0.000 0.985 195 E CA 1.372 58.002 56.400 0.383 0.000 0.814 195 E CB -0.258 29.663 29.700 0.369 0.000 0.752 195 E HN 0.541 nan 8.360 nan 0.000 0.466 196 D N 0.226 120.758 120.400 0.221 0.000 2.117 196 D HA -0.103 4.506 4.640 -0.053 0.000 0.198 196 D C 1.943 178.294 176.300 0.085 0.000 0.982 196 D CA 0.838 54.928 54.000 0.150 0.000 0.828 196 D CB -0.175 40.746 40.800 0.202 0.000 0.967 196 D HN 0.224 nan 8.370 nan 0.000 0.464 197 I N 0.501 121.068 120.570 -0.006 0.000 2.226 197 I HA -0.252 3.886 4.170 -0.053 0.000 0.245 197 I C 2.293 178.434 176.117 0.039 0.000 1.100 197 I CA 0.941 62.141 61.300 -0.167 0.000 1.374 197 I CB -0.202 37.395 38.000 -0.672 0.000 1.057 197 I HN -0.106 nan 8.210 nan 0.000 0.413 198 K N 1.290 121.779 120.400 0.149 0.000 2.097 198 K HA -0.162 4.126 4.320 -0.053 0.000 0.206 198 K C 2.264 178.943 176.600 0.132 0.000 1.049 198 K CA 1.383 57.801 56.287 0.219 0.000 0.933 198 K CB -0.208 32.363 32.500 0.118 0.000 0.717 198 K HN 0.105 nan 8.250 nan 0.000 0.442 199 R N -0.406 120.156 120.500 0.104 0.000 2.062 199 R HA -0.071 4.238 4.340 -0.053 0.000 0.229 199 R C -0.175 176.164 176.300 0.066 0.000 1.128 199 R CA 1.655 57.800 56.100 0.075 0.000 0.960 199 R CB 0.155 30.494 30.300 0.065 0.000 0.855 199 R HN 0.079 nan 8.270 nan 0.000 0.432 200 D N -0.784 119.660 120.400 0.074 0.000 2.517 200 D HA 0.150 4.759 4.640 -0.053 0.000 0.263 200 D C -2.041 174.313 176.300 0.091 0.000 1.233 200 D CA -1.967 52.079 54.000 0.077 0.000 0.849 200 D CB 1.602 42.437 40.800 0.058 0.000 1.261 200 D HN -0.002 nan 8.370 nan 0.000 0.516 201 P HA -0.159 nan 4.420 nan 0.000 0.217 201 P C 1.409 178.728 177.300 0.030 0.000 1.150 201 P CA 0.778 63.906 63.100 0.046 0.000 0.832 201 P CB 0.680 32.449 31.700 0.116 0.000 0.787 202 K N -0.604 119.832 120.400 0.060 0.000 2.057 202 K HA -0.212 4.076 4.320 -0.053 0.000 0.207 202 K C 2.457 179.089 176.600 0.054 0.000 1.049 202 K CA 1.123 57.439 56.287 0.049 0.000 0.931 202 K CB -0.609 31.926 32.500 0.058 0.000 0.714 202 K HN 0.133 nan 8.250 nan 0.000 0.440 203 H N 0.281 119.352 119.070 0.001 0.000 2.353 203 H HA -0.096 4.428 4.556 -0.053 0.000 0.300 203 H C 1.456 176.780 175.328 -0.006 0.000 1.090 203 H CA 1.580 57.630 56.048 0.004 0.000 1.327 203 H CB 0.465 30.235 29.762 0.012 0.000 1.383 203 H HN 0.266 nan 8.280 nan 0.000 0.508 204 E N 0.622 120.808 120.200 -0.023 0.000 2.107 204 E HA -0.072 4.246 4.350 -0.053 0.000 0.191 204 E C 2.597 179.119 176.600 -0.130 0.000 0.982 204 E CA 0.463 56.807 56.400 -0.094 0.000 0.809 204 E CB -0.126 29.534 29.700 -0.067 0.000 0.756 204 E HN 0.581 nan 8.360 nan 0.000 0.459 205 I N 0.735 121.240 120.570 -0.108 0.000 2.315 205 I HA -0.192 3.947 4.170 -0.053 0.000 0.248 205 I C 2.731 178.803 176.117 -0.075 0.000 1.117 205 I CA 0.662 61.903 61.300 -0.100 0.000 1.404 205 I CB -0.188 37.765 38.000 -0.078 0.000 1.071 205 I HN 0.001 nan 8.210 nan 0.000 0.419 206 R N 1.502 121.955 120.500 -0.078 0.000 2.103 206 R HA -0.216 4.092 4.340 -0.053 0.000 0.242 206 R C 2.236 178.492 176.300 -0.074 0.000 1.142 206 R CA 1.674 57.732 56.100 -0.070 0.000 0.960 206 R CB -0.041 30.212 30.300 -0.078 0.000 0.858 206 R HN 0.306 nan 8.270 nan 0.000 0.439 207 K N -0.389 119.940 120.400 -0.119 0.000 2.063 207 K HA -0.114 4.175 4.320 -0.053 0.000 0.208 207 K C 2.003 178.596 176.600 -0.011 0.000 1.048 207 K CA 1.618 57.855 56.287 -0.083 0.000 0.928 207 K CB -0.060 32.366 32.500 -0.124 0.000 0.713 207 K HN 0.059 nan 8.250 nan 0.000 0.442 208 V N 1.649 121.545 119.914 -0.030 0.000 2.343 208 V HA -0.261 3.828 4.120 -0.053 0.000 0.247 208 V C 2.280 178.418 176.094 0.073 0.000 1.051 208 V CA 1.681 63.999 62.300 0.030 0.000 1.036 208 V CB -0.444 31.358 31.823 -0.034 0.000 0.654 208 V HN 0.330 nan 8.190 nan 0.000 0.451 209 M N -0.557 119.055 119.600 0.020 0.000 2.080 209 M HA -0.289 4.159 4.480 -0.053 0.000 0.260 209 M C 2.419 178.738 176.300 0.032 0.000 1.068 209 M CA 2.075 57.384 55.300 0.015 0.000 1.109 209 M CB -0.542 32.056 32.600 -0.003 0.000 1.342 209 M HN 0.353 nan 8.290 nan 0.000 0.405 210 Q N -0.556 119.271 119.800 0.044 0.000 2.061 210 Q HA -0.201 4.107 4.340 -0.053 0.000 0.204 210 Q C 1.935 178.000 176.000 0.108 0.000 0.984 210 Q CA 1.708 57.546 55.803 0.058 0.000 0.846 210 Q CB -0.377 28.390 28.738 0.049 0.000 0.902 210 Q HN 0.426 nan 8.270 nan 0.000 0.421 211 F N 0.763 120.698 119.950 -0.026 0.000 2.161 211 F HA -0.131 4.365 4.527 -0.052 0.000 0.300 211 F C 1.792 177.578 175.800 -0.025 0.000 1.089 211 F CA 1.320 59.310 58.000 -0.016 0.000 1.282 211 F CB 0.015 39.006 39.000 -0.015 0.000 1.010 211 F HN 0.005 nan 8.300 nan 0.000 0.485 212 M N -0.559 119.030 119.600 -0.017 0.000 2.618 212 M HA 0.162 4.611 4.480 -0.053 0.000 0.240 212 M C 1.403 177.638 176.300 -0.107 0.000 1.123 212 M CA 0.912 56.139 55.300 -0.121 0.000 1.060 212 M CB -0.430 32.143 32.600 -0.046 0.000 1.535 212 M HN 0.334 nan 8.290 nan 0.000 0.507 213 G N 1.319 110.074 108.800 -0.074 0.000 2.147 213 G HA2 -0.252 3.677 3.960 -0.053 0.000 0.244 213 G HA3 -0.252 3.677 3.960 -0.053 0.000 0.244 213 G C -0.090 174.788 174.900 -0.037 0.000 1.005 213 G CA 0.032 45.097 45.100 -0.058 0.000 0.713 213 G HN 0.349 nan 8.290 nan 0.000 0.515 214 K N -0.020 120.366 120.400 -0.025 0.000 2.144 214 K HA 0.609 4.898 4.320 -0.053 0.000 0.270 214 K C 0.488 177.081 176.600 -0.011 0.000 1.005 214 K CA -0.673 55.603 56.287 -0.018 0.000 0.932 214 K CB 0.699 33.190 32.500 -0.015 0.000 1.021 214 K HN 0.099 nan 8.250 nan 0.000 0.462 215 K N 1.688 122.082 120.400 -0.010 0.000 2.339 215 K HA 0.150 4.439 4.320 -0.053 0.000 0.286 215 K C -1.093 175.505 176.600 -0.004 0.000 1.050 215 K CA -0.213 56.070 56.287 -0.006 0.000 0.956 215 K CB 0.576 33.072 32.500 -0.006 0.000 0.990 215 K HN 0.293 nan 8.250 nan 0.000 0.475 216 V N 5.035 124.948 119.914 -0.001 0.000 2.397 216 V HA 0.015 4.103 4.120 -0.053 0.000 0.262 216 V C 0.162 176.256 176.094 0.001 0.000 1.047 216 V CA -0.312 61.987 62.300 -0.001 0.000 1.003 216 V CB 0.464 32.287 31.823 -0.001 0.000 1.037 216 V HN 0.714 nan 8.190 nan 0.000 0.480 217 D N 4.654 125.055 120.400 0.000 0.000 2.317 217 D HA 0.129 4.738 4.640 -0.053 0.000 0.234 217 D C 1.074 177.376 176.300 0.004 0.000 1.112 217 D CA -0.408 53.593 54.000 0.002 0.000 0.840 217 D CB 1.485 42.286 40.800 0.001 0.000 1.078 217 D HN 0.486 nan 8.370 nan 0.000 0.486 218 E N 2.047 122.250 120.200 0.006 0.000 2.209 218 E HA -0.111 4.207 4.350 -0.053 0.000 0.196 218 E C 1.456 178.062 176.600 0.009 0.000 0.993 218 E CA 1.078 57.484 56.400 0.009 0.000 0.819 218 E CB 0.079 29.786 29.700 0.011 0.000 0.745 218 E HN 0.545 nan 8.360 nan 0.000 0.477 219 T N 0.738 115.297 114.554 0.008 0.000 2.812 219 T HA -0.050 4.269 4.350 -0.053 0.000 0.264 219 T C 2.190 176.894 174.700 0.007 0.000 1.042 219 T CA 0.856 62.960 62.100 0.008 0.000 1.140 219 T CB -0.160 68.711 68.868 0.006 0.000 0.870 219 T HN -0.033 nan 8.240 nan 0.000 0.445 220 V N 1.858 121.776 119.914 0.005 0.000 2.295 220 V HA -0.111 3.977 4.120 -0.053 0.000 0.246 220 V C 2.431 178.529 176.094 0.006 0.000 1.049 220 V CA 1.336 63.639 62.300 0.005 0.000 1.024 220 V CB -0.710 31.114 31.823 0.002 0.000 0.648 220 V HN 0.332 nan 8.190 nan 0.000 0.447 221 L N 0.826 122.053 121.223 0.006 0.000 2.043 221 L HA -0.256 4.053 4.340 -0.053 0.000 0.212 221 L C 2.052 178.930 176.870 0.013 0.000 1.075 221 L CA 2.722 57.566 54.840 0.006 0.000 0.752 221 L CB -0.882 41.179 42.059 0.005 0.000 0.891 221 L HN 0.457 nan 8.230 nan 0.000 0.432 222 D N -0.931 119.478 120.400 0.015 0.000 2.144 222 D HA -0.249 4.359 4.640 -0.053 0.000 0.199 222 D C 2.262 178.574 176.300 0.021 0.000 0.984 222 D CA 1.414 55.426 54.000 0.020 0.000 0.834 222 D CB -0.080 40.730 40.800 0.017 0.000 0.955 222 D HN 0.391 nan 8.370 nan 0.000 0.465 223 K N -0.009 120.401 120.400 0.017 0.000 2.057 223 K HA -0.096 4.192 4.320 -0.053 0.000 0.206 223 K C 2.169 178.782 176.600 0.022 0.000 1.050 223 K CA 0.978 57.275 56.287 0.017 0.000 0.935 223 K CB -0.117 32.390 32.500 0.011 0.000 0.715 223 K HN 0.222 nan 8.250 nan 0.000 0.439 224 I N 0.797 121.380 120.570 0.021 0.000 2.179 224 I HA -0.279 3.860 4.170 -0.053 0.000 0.242 224 I C 2.243 178.387 176.117 0.046 0.000 1.088 224 I CA 0.915 62.231 61.300 0.027 0.000 1.357 224 I CB -0.264 37.745 38.000 0.014 0.000 1.051 224 I HN -0.011 nan 8.210 nan 0.000 0.409 225 V N 0.619 120.560 119.914 0.044 0.000 2.282 225 V HA -0.330 3.758 4.120 -0.053 0.000 0.249 225 V C 2.475 178.615 176.094 0.078 0.000 1.057 225 V CA 1.973 64.312 62.300 0.066 0.000 1.032 225 V CB -0.759 31.096 31.823 0.053 0.000 0.645 225 V HN 0.498 nan 8.190 nan 0.000 0.447 226 Q N -0.863 118.969 119.800 0.053 0.000 2.123 226 Q HA -0.157 4.151 4.340 -0.053 0.000 0.199 226 Q C 2.250 178.275 176.000 0.042 0.000 0.966 226 Q CA 1.068 56.898 55.803 0.045 0.000 0.845 226 Q CB -0.157 28.598 28.738 0.029 0.000 0.907 226 Q HN 0.603 nan 8.270 nan 0.000 0.439 227 E N 0.167 120.391 120.200 0.040 0.000 2.274 227 E HA -0.075 4.244 4.350 -0.053 0.000 0.194 227 E C 1.653 178.282 176.600 0.047 0.000 0.996 227 E CA 1.229 57.647 56.400 0.030 0.000 0.840 227 E CB 0.096 29.809 29.700 0.023 0.000 0.772 227 E HN 0.426 nan 8.360 nan 0.000 0.491 228 T N -1.404 113.210 114.554 0.099 0.000 3.145 228 T HA 0.097 4.416 4.350 -0.053 0.000 0.255 228 T C 0.859 175.681 174.700 0.202 0.000 1.039 228 T CA -0.139 62.071 62.100 0.183 0.000 0.928 228 T CB -0.129 68.909 68.868 0.282 0.000 1.029 228 T HN -0.005 nan 8.240 nan 0.000 0.554 229 S N 0.530 116.289 115.700 0.099 0.000 2.579 229 S HA 0.263 4.702 4.470 -0.053 0.000 0.275 229 S C 0.849 175.402 174.600 -0.079 0.000 1.345 229 S CA -0.827 57.397 58.200 0.039 0.000 1.031 229 S CB 0.230 63.454 63.200 0.041 0.000 0.892 229 S HN 0.289 nan 8.310 nan 0.000 0.529 230 F N 2.146 121.919 119.950 -0.295 0.000 2.091 230 F HA -0.146 4.349 4.527 -0.053 0.000 0.299 230 F C 2.072 177.759 175.800 -0.189 0.000 1.103 230 F CA 2.309 60.117 58.000 -0.320 0.000 1.228 230 F CB -0.418 38.379 39.000 -0.339 0.000 0.984 230 F HN 0.708 nan 8.300 nan 0.000 0.477 231 E N 0.551 120.724 120.200 -0.045 0.000 2.058 231 E HA -0.204 4.114 4.350 -0.053 0.000 0.194 231 E C 2.093 178.595 176.600 -0.163 0.000 0.997 231 E CA 1.473 57.819 56.400 -0.091 0.000 0.801 231 E CB -0.280 29.424 29.700 0.006 0.000 0.746 231 E HN 0.268 nan 8.360 nan 0.000 0.450 232 K N -0.116 120.211 120.400 -0.122 0.000 2.057 232 K HA 0.023 4.311 4.320 -0.053 0.000 0.206 232 K C 2.161 178.672 176.600 -0.149 0.000 1.050 232 K CA 1.098 57.324 56.287 -0.103 0.000 0.935 232 K CB -0.270 32.199 32.500 -0.051 0.000 0.715 232 K HN 0.265 nan 8.250 nan 0.000 0.439 233 M N 0.608 120.084 119.600 -0.206 0.000 2.254 233 M HA -0.098 4.350 4.480 -0.053 0.000 0.265 233 M C 2.276 178.393 176.300 -0.305 0.000 1.066 233 M CA 1.247 56.415 55.300 -0.221 0.000 1.123 233 M CB -0.187 32.282 32.600 -0.219 0.000 1.388 233 M HN 0.035 nan 8.290 nan 0.000 0.425 234 K N 1.104 121.210 120.400 -0.489 0.000 2.097 234 K HA -0.216 4.073 4.320 -0.053 0.000 0.206 234 K C 1.802 178.244 176.600 -0.263 0.000 1.049 234 K CA 1.829 57.808 56.287 -0.513 0.000 0.933 234 K CB 0.024 32.062 32.500 -0.771 0.000 0.717 234 K HN 0.519 nan 8.250 nan 0.000 0.442 235 E N -0.413 119.668 120.200 -0.199 0.000 2.216 235 E HA -0.071 4.248 4.350 -0.053 0.000 0.192 235 E C 0.088 176.635 176.600 -0.088 0.000 0.988 235 E CA 0.400 56.732 56.400 -0.114 0.000 0.834 235 E CB 0.157 29.805 29.700 -0.087 0.000 0.772 235 E HN 0.098 nan 8.360 nan 0.000 0.479 257 M N 7.376 126.596 119.600 -0.634 0.000 2.261 257 M HA 0.310 4.758 4.480 -0.053 0.000 0.349 257 M C 0.857 176.643 176.300 -0.858 0.000 1.305 257 M CA 0.006 55.002 55.300 -0.507 0.000 1.240 257 M CB 1.232 33.548 32.600 -0.472 0.000 1.394 257 M HN 0.789 nan 8.290 nan 0.000 0.438 258 R N 2.550 122.753 120.500 -0.496 0.000 2.024 258 R HA 0.117 4.425 4.340 -0.053 0.000 0.216 258 R C 1.267 177.521 176.300 -0.077 0.000 1.259 258 R CA 1.048 56.919 56.100 -0.381 0.000 1.001 258 R CB 0.515 30.818 30.300 0.005 0.000 0.881 258 R HN 0.515 nan 8.270 nan 0.000 0.459 259 K N -2.143 118.116 120.400 -0.235 0.000 2.493 259 K HA 0.189 4.478 4.320 -0.053 0.000 0.201 259 K C 0.182 176.048 176.600 -1.224 0.000 1.355 259 K CA 0.642 56.631 56.287 -0.497 0.000 0.953 259 K CB 1.436 33.776 32.500 -0.267 0.000 1.316 259 K HN 0.472 nan 8.250 nan 0.000 0.522 260 G N 2.715 110.972 108.800 -0.906 0.000 2.246 260 G HA2 -0.240 3.689 3.960 -0.053 0.000 0.273 260 G HA3 -0.240 3.689 3.960 -0.053 0.000 0.273 260 G C 0.007 174.620 174.900 -0.478 0.000 1.055 260 G CA 1.115 45.699 45.100 -0.860 0.000 0.851 260 G HN 0.338 nan 8.290 nan 0.000 0.500 261 T N -1.902 112.509 114.554 -0.238 0.000 2.773 261 T HA 0.707 5.025 4.350 -0.053 0.000 0.278 261 T C -0.040 174.725 174.700 0.107 0.000 1.011 261 T CA 0.085 62.142 62.100 -0.073 0.000 1.014 261 T CB 1.910 70.695 68.868 -0.139 0.000 1.293 261 T HN 0.628 nan 8.240 nan 0.000 0.554 262 V N 1.007 120.991 119.914 0.117 0.000 2.513 262 V HA 0.669 4.758 4.120 -0.053 0.000 0.299 262 V C 1.239 177.367 176.094 0.057 0.000 1.035 262 V CA 0.404 62.801 62.300 0.161 0.000 0.889 262 V CB 0.820 32.771 31.823 0.214 0.000 0.988 262 V HN 1.295 nan 8.190 nan 0.000 0.440 263 G N 3.606 112.453 108.800 0.079 0.000 2.159 263 G HA2 -0.232 3.696 3.960 -0.053 0.000 0.227 263 G HA3 -0.232 3.696 3.960 -0.053 0.000 0.227 263 G C 0.582 175.284 174.900 -0.331 0.000 0.986 263 G CA 0.396 45.392 45.100 -0.173 0.000 0.651 263 G HN 0.791 nan 8.290 nan 0.000 0.523 264 D N 0.256 120.587 120.400 -0.116 0.000 2.263 264 D HA -0.083 4.526 4.640 -0.053 0.000 0.208 264 D C 2.302 178.602 176.300 0.000 0.000 0.971 264 D CA 1.574 55.536 54.000 -0.063 0.000 0.867 264 D CB -0.319 40.480 40.800 -0.002 0.000 0.929 264 D HN 0.747 nan 8.370 nan 0.000 0.492 265 W N 1.067 122.288 121.300 -0.133 0.000 2.364 265 W HA -0.167 4.466 4.660 -0.044 0.000 0.281 265 W C 1.148 177.578 176.519 -0.149 0.000 1.219 265 W CA 0.537 57.751 57.345 -0.218 0.000 1.220 265 W CB -0.743 28.378 29.460 -0.566 0.000 1.127 265 W HN -0.005 nan 8.180 nan 0.000 0.556 266 K N 0.662 120.528 120.400 -0.890 0.000 2.283 266 K HA -0.102 4.186 4.320 -0.053 0.000 0.202 266 K C 1.572 177.984 176.600 -0.313 0.000 1.048 266 K CA 1.253 57.045 56.287 -0.825 0.000 0.948 266 K CB -0.278 31.616 32.500 -1.010 0.000 0.742 266 K HN 0.096 nan 8.250 nan 0.000 0.458 267 N N 0.376 118.953 118.700 -0.205 0.000 2.457 267 N HA -0.070 4.639 4.740 -0.053 0.000 0.180 267 N C 1.111 176.422 175.510 -0.331 0.000 1.050 267 N CA 1.067 53.989 53.050 -0.214 0.000 0.906 267 N CB 0.108 38.468 38.487 -0.213 0.000 0.968 267 N HN 0.394 nan 8.380 nan 0.000 0.445 268 H N -1.191 117.772 119.070 -0.179 0.000 2.481 268 H HA 0.254 4.779 4.556 -0.052 0.000 0.291 268 H C -0.174 175.078 175.328 -0.128 0.000 1.009 268 H CA -0.199 55.597 56.048 -0.420 0.000 1.282 268 H CB 0.005 29.301 29.762 -0.778 0.000 1.457 268 H HN -0.034 nan 8.280 nan 0.000 0.525 269 F N 2.910 122.939 119.950 0.131 0.000 2.504 269 F HA 0.125 4.619 4.527 -0.055 0.000 0.369 269 F C 1.207 177.085 175.800 0.131 0.000 1.082 269 F CA -0.766 57.413 58.000 0.299 0.000 1.216 269 F CB 0.324 39.579 39.000 0.426 0.000 1.108 269 F HN 0.040 nan 8.300 nan 0.000 0.554 270 T N -0.021 114.659 114.554 0.210 0.000 2.813 270 T HA 0.188 4.506 4.350 -0.053 0.000 0.297 270 T C 1.331 176.128 174.700 0.161 0.000 1.036 270 T CA -0.862 61.306 62.100 0.114 0.000 1.044 270 T CB 0.853 69.739 68.868 0.030 0.000 0.993 270 T HN 0.312 nan 8.240 nan 0.000 0.535 271 V N 1.787 121.770 119.914 0.114 0.000 2.332 271 V HA -0.166 3.922 4.120 -0.053 0.000 0.248 271 V C 3.086 179.252 176.094 0.119 0.000 1.055 271 V CA 2.284 64.661 62.300 0.128 0.000 1.038 271 V CB -1.750 30.122 31.823 0.083 0.000 0.651 271 V HN 1.086 nan 8.190 nan 0.000 0.450 272 A N -0.848 122.009 122.820 0.062 0.000 1.877 272 A HA -0.300 3.988 4.320 -0.053 0.000 0.216 272 A C 2.202 179.799 177.584 0.023 0.000 1.186 272 A CA 2.038 54.096 52.037 0.035 0.000 0.620 272 A CB -0.505 18.490 19.000 -0.007 0.000 0.822 272 A HN 0.613 nan 8.150 nan 0.000 0.443 273 Q N -0.952 118.807 119.800 -0.068 0.000 2.084 273 Q HA -0.218 4.091 4.340 -0.053 0.000 0.202 273 Q C 2.145 178.282 176.000 0.229 0.000 0.978 273 Q CA 1.564 57.217 55.803 -0.250 0.000 0.844 273 Q CB -0.254 28.055 28.738 -0.715 0.000 0.898 273 Q HN 0.715 nan 8.270 nan 0.000 0.426 274 N N 0.705 119.642 118.700 0.395 0.000 2.104 274 N HA -0.185 4.523 4.740 -0.053 0.000 0.190 274 N C 1.321 177.064 175.510 0.388 0.000 1.024 274 N CA 1.433 54.809 53.050 0.542 0.000 0.853 274 N CB 0.089 38.865 38.487 0.483 0.000 1.008 274 N HN 0.245 nan 8.380 nan 0.000 0.424 275 E N -0.269 120.088 120.200 0.263 0.000 2.072 275 E HA -0.180 4.138 4.350 -0.053 0.000 0.191 275 E C 2.066 178.793 176.600 0.211 0.000 0.985 275 E CA 0.649 57.169 56.400 0.201 0.000 0.801 275 E CB -0.062 29.719 29.700 0.135 0.000 0.750 275 E HN 0.334 nan 8.360 nan 0.000 0.452 276 R N 0.344 120.983 120.500 0.232 0.000 2.073 276 R HA -0.177 4.132 4.340 -0.053 0.000 0.234 276 R C 2.185 178.654 176.300 0.281 0.000 1.134 276 R CA 1.375 57.613 56.100 0.230 0.000 0.952 276 R CB -0.387 30.065 30.300 0.253 0.000 0.850 276 R HN 0.139 nan 8.270 nan 0.000 0.433 277 F N 1.841 121.983 119.950 0.320 0.000 2.095 277 F HA -0.256 4.247 4.527 -0.039 0.000 0.298 277 F C 1.779 177.699 175.800 0.200 0.000 1.104 277 F CA 2.100 60.267 58.000 0.279 0.000 1.232 277 F CB -0.180 39.081 39.000 0.435 0.000 0.987 277 F HN 0.125 nan 8.300 nan 0.000 0.475 278 D N 0.026 120.667 120.400 0.400 0.000 2.149 278 D HA -0.203 4.405 4.640 -0.053 0.000 0.198 278 D C 2.089 178.485 176.300 0.159 0.000 0.990 278 D CA 1.460 55.615 54.000 0.257 0.000 0.839 278 D CB -0.390 40.528 40.800 0.197 0.000 0.948 278 D HN 0.379 nan 8.370 nan 0.000 0.460 279 E N 0.603 120.870 120.200 0.112 0.000 2.072 279 E HA -0.083 4.236 4.350 -0.053 0.000 0.191 279 E C 2.128 178.719 176.600 -0.015 0.000 0.985 279 E CA 0.699 57.131 56.400 0.054 0.000 0.801 279 E CB -0.319 29.409 29.700 0.047 0.000 0.750 279 E HN 0.279 nan 8.360 nan 0.000 0.452 280 I N -0.222 120.294 120.570 -0.089 0.000 2.252 280 I HA -0.247 3.891 4.170 -0.053 0.000 0.245 280 I C 2.082 178.032 176.117 -0.279 0.000 1.102 280 I CA 1.247 62.410 61.300 -0.229 0.000 1.385 280 I CB -0.370 37.426 38.000 -0.340 0.000 1.064 280 I HN 0.197 nan 8.210 nan 0.000 0.414 281 Y N 1.806 121.894 120.300 -0.354 0.000 2.128 281 Y HA -0.268 4.254 4.550 -0.048 0.000 0.284 281 Y C 2.764 178.638 175.900 -0.043 0.000 1.154 281 Y CA 1.636 59.638 58.100 -0.163 0.000 1.149 281 Y CB -0.161 38.274 38.460 -0.041 0.000 0.976 281 Y HN -0.040 nan 8.280 nan 0.000 0.505 282 R N -0.233 120.353 120.500 0.143 0.000 2.091 282 R HA -0.184 4.125 4.340 -0.053 0.000 0.238 282 R C 2.387 178.666 176.300 -0.035 0.000 1.136 282 R CA 1.869 58.021 56.100 0.087 0.000 0.959 282 R CB -0.253 30.101 30.300 0.091 0.000 0.856 282 R HN 0.390 nan 8.270 nan 0.000 0.437 283 R N 0.579 121.026 120.500 -0.088 0.000 2.066 283 R HA -0.089 4.219 4.340 -0.053 0.000 0.232 283 R C 2.199 178.393 176.300 -0.177 0.000 1.131 283 R CA 1.312 57.340 56.100 -0.120 0.000 0.955 283 R CB -0.168 30.052 30.300 -0.133 0.000 0.851 283 R HN 0.169 nan 8.270 nan 0.000 0.432 284 K N -0.235 119.986 120.400 -0.298 0.000 2.211 284 K HA -0.001 4.288 4.320 -0.053 0.000 0.203 284 K C 1.545 178.013 176.600 -0.219 0.000 1.050 284 K CA 0.854 56.929 56.287 -0.353 0.000 0.945 284 K CB 0.180 32.228 32.500 -0.752 0.000 0.732 284 K HN 0.091 nan 8.250 nan 0.000 0.451 285 M N 0.543 120.005 119.600 -0.230 0.000 2.333 285 M HA 0.094 4.542 4.480 -0.053 0.000 0.257 285 M C 0.036 176.295 176.300 -0.069 0.000 1.078 285 M CA 0.103 55.303 55.300 -0.166 0.000 1.005 285 M CB 0.143 32.518 32.600 -0.375 0.000 1.444 285 M HN 0.074 nan 8.290 nan 0.000 0.496 286 E N 0.894 121.057 120.200 -0.062 0.000 2.558 286 E HA 0.155 4.473 4.350 -0.053 0.000 0.255 286 E C 1.081 177.678 176.600 -0.006 0.000 0.968 286 E CA 1.121 57.508 56.400 -0.021 0.000 0.939 286 E CB 0.372 30.054 29.700 -0.029 0.000 0.921 286 E HN 0.656 nan 8.360 nan 0.000 0.477 287 G N 3.242 112.050 108.800 0.014 0.000 2.199 287 G HA2 -0.306 3.622 3.960 -0.053 0.000 0.254 287 G HA3 -0.306 3.622 3.960 -0.053 0.000 0.254 287 G C 0.386 175.312 174.900 0.044 0.000 0.982 287 G CA 0.569 45.684 45.100 0.025 0.000 0.632 287 G HN 0.751 nan 8.290 nan 0.000 0.529 288 T N -0.955 113.624 114.554 0.041 0.000 2.909 288 T HA 0.618 4.936 4.350 -0.053 0.000 0.289 288 T C 1.445 176.183 174.700 0.063 0.000 1.005 288 T CA 0.745 62.886 62.100 0.067 0.000 1.084 288 T CB 1.678 70.555 68.868 0.016 0.000 0.975 288 T HN 1.025 nan 8.240 nan 0.000 0.509 289 S N 2.394 118.192 115.700 0.163 0.000 2.593 289 S HA 0.176 4.614 4.470 -0.053 0.000 0.217 289 S C 0.743 175.331 174.600 -0.020 0.000 0.966 289 S CA -0.651 57.648 58.200 0.166 0.000 0.914 289 S CB -0.622 62.772 63.200 0.322 0.000 0.776 289 S HN 0.785 nan 8.310 nan 0.000 0.523 290 I N 2.200 122.487 120.570 -0.471 0.000 2.754 290 I HA 0.225 4.363 4.170 -0.053 0.000 0.285 290 I C -0.257 175.654 176.117 -0.343 0.000 1.166 290 I CA -0.121 60.617 61.300 -0.937 0.000 1.417 290 I CB 0.720 37.852 38.000 -1.446 0.000 1.382 290 I HN 0.194 nan 8.210 nan 0.000 0.588 291 N N 4.559 123.021 118.700 -0.397 0.000 2.235 291 N HA 0.531 5.240 4.740 -0.053 0.000 0.293 291 N C -1.725 173.544 175.510 -0.400 0.000 1.083 291 N CA -0.432 52.512 53.050 -0.178 0.000 0.801 291 N CB 1.441 39.846 38.487 -0.137 0.000 1.559 291 N HN 0.268 nan 8.380 nan 0.000 0.472 292 F N 0.185 120.133 119.950 -0.004 0.000 2.522 292 F HA 0.507 5.004 4.527 -0.050 0.000 0.324 292 F C 0.522 176.309 175.800 -0.022 0.000 1.077 292 F CA -0.706 57.302 58.000 0.014 0.000 0.944 292 F CB 1.949 41.053 39.000 0.175 0.000 1.175 292 F HN 0.228 nan 8.300 nan 0.000 0.468 293 S N 2.800 118.600 115.700 0.168 0.000 2.545 293 S HA 0.266 4.704 4.470 -0.053 0.000 0.275 293 S C 0.604 175.321 174.600 0.195 0.000 1.299 293 S CA -0.572 57.713 58.200 0.142 0.000 1.048 293 S CB 0.963 64.235 63.200 0.120 0.000 0.938 293 S HN 0.491 nan 8.310 nan 0.000 0.496 294 M N 1.573 121.272 119.600 0.165 0.000 2.333 294 M HA 0.244 4.692 4.480 -0.053 0.000 0.257 294 M C 0.365 176.864 176.300 0.331 0.000 1.078 294 M CA 0.411 55.851 55.300 0.234 0.000 1.005 294 M CB -0.784 31.935 32.600 0.198 0.000 1.444 294 M HN 0.772 nan 8.290 nan 0.000 0.496 295 E N -0.335 119.977 120.200 0.187 0.000 2.423 295 E HA 0.505 4.824 4.350 -0.053 0.000 0.280 295 E C -1.230 175.420 176.600 0.083 0.000 1.030 295 E CA -0.731 55.732 56.400 0.106 0.000 0.812 295 E CB 1.663 31.388 29.700 0.041 0.000 1.313 295 E HN 0.019 nan 8.360 nan 0.000 0.456 296 L N 0.000 121.253 121.223 0.050 0.000 2.949 296 L HA 0.000 4.308 4.340 -0.053 0.000 0.249 296 L CA 0.000 54.868 54.840 0.047 0.000 0.813 296 L CB 0.000 42.078 42.059 0.031 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502