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 3bb1_1_E DATA FIRST_RESID 8 DATA SEQUENCE VRGWSGINTF APATQTKLLE LLGNLKQEDV NSLTILVMGK GGVGKSSTVN DATA SEQUENCE SIIGERVVSI SPFQSEGPRP VMVSRSRAGF TLNIIDTPGL IEGGYINDMA DATA SEQUENCE LNIIKSFLLD KTIDVLLYVD RLDAYRVDNL DKLVAKAITD SFGKGIWNKA DATA SEQUENCE IVALTHAQFS PPDGLPYDEF FSKRSEALLQ VVRSGASLKK XXXASDIPVV DATA SEQUENCE LIENSGRCNK NDSDEKVLPN GIAWIPHLVQ TITEVALNKS ESIFVDKNLI DATA SEQUENCE D 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.089 176.094 -0.009 0.000 1.182 8 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 8 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 9 R N 4.243 124.742 120.500 -0.002 0.000 2.453 9 R HA 0.596 4.936 4.340 -0.000 0.000 0.233 9 R C 1.032 177.359 176.300 0.046 0.000 0.895 9 R CA 0.140 56.250 56.100 0.017 0.000 1.028 9 R CB 0.771 31.078 30.300 0.012 0.000 1.255 9 R HN 1.511 nan 8.270 nan 0.000 0.571 10 G N 1.982 110.815 108.800 0.054 0.000 2.915 10 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.291 10 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.291 10 G C -0.782 174.227 174.900 0.182 0.000 1.445 10 G CA 0.334 45.523 45.100 0.149 0.000 0.938 10 G HN 0.463 nan 8.290 nan 0.000 0.556 11 W N 1.433 122.723 121.300 -0.016 0.000 1.259 11 W HA 0.511 5.171 4.660 -0.000 0.000 0.299 11 W C 1.455 177.934 176.519 -0.066 0.000 0.843 11 W CA -0.081 57.254 57.345 -0.017 0.000 2.171 11 W CB -0.338 29.135 29.460 0.021 0.000 1.945 11 W HN 0.986 nan 8.180 nan 0.000 0.493 12 S N -0.998 114.823 115.700 0.201 0.000 2.474 12 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 12 S C 1.961 176.541 174.600 -0.033 0.000 0.997 12 S CA 1.297 59.525 58.200 0.047 0.000 0.949 12 S CB -0.284 62.933 63.200 0.029 0.000 0.766 12 S HN 0.342 nan 8.310 nan 0.000 0.517 13 G N 2.147 110.974 108.800 0.045 0.000 2.443 13 G HA2 -0.017 3.942 3.960 -0.000 0.000 0.219 13 G HA3 -0.017 3.942 3.960 -0.000 0.000 0.219 13 G C 1.284 175.773 174.900 -0.686 0.000 1.131 13 G CA 0.654 45.659 45.100 -0.157 0.000 0.775 13 G HN 0.566 nan 8.290 nan 0.000 0.547 14 I N 1.176 121.324 120.570 -0.704 0.000 2.185 14 I HA -0.285 3.885 4.170 -0.000 0.000 0.246 14 I C 2.369 178.127 176.117 -0.597 0.000 1.088 14 I CA 1.265 62.016 61.300 -0.915 0.000 1.347 14 I CB -0.311 37.282 38.000 -0.679 0.000 1.041 14 I HN 0.099 nan 8.210 nan 0.000 0.415 15 N N 0.158 118.641 118.700 -0.361 0.000 2.348 15 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 15 N C 1.673 177.068 175.510 -0.191 0.000 1.019 15 N CA 1.757 54.681 53.050 -0.210 0.000 0.880 15 N CB -0.351 38.060 38.487 -0.127 0.000 0.965 15 N HN 0.515 nan 8.380 nan 0.000 0.437 16 T N -2.842 111.542 114.554 -0.284 0.000 3.107 16 T HA 0.170 4.520 4.350 -0.000 0.000 0.249 16 T C 0.304 174.996 174.700 -0.013 0.000 1.096 16 T CA -0.299 61.714 62.100 -0.145 0.000 1.012 16 T CB -0.334 68.463 68.868 -0.119 0.000 0.977 16 T HN -0.190 nan 8.240 nan 0.000 0.527 17 F N 2.644 122.559 119.950 -0.058 0.000 2.406 17 F HA 0.663 5.190 4.527 -0.000 0.000 0.327 17 F C 1.245 176.996 175.800 -0.081 0.000 1.153 17 F CA -2.324 55.626 58.000 -0.083 0.000 1.218 17 F CB -0.199 38.726 39.000 -0.124 0.000 1.215 17 F HN 0.191 nan 8.300 nan 0.000 0.570 18 A N 3.921 126.815 122.820 0.123 0.000 2.587 18 A HA 0.103 4.423 4.320 -0.000 0.000 0.235 18 A C -1.361 176.238 177.584 0.025 0.000 1.044 18 A CA -0.769 51.286 52.037 0.031 0.000 0.754 18 A CB -0.650 18.336 19.000 -0.025 0.000 0.968 18 A HN 0.574 nan 8.150 nan 0.000 0.509 19 P HA -0.221 nan 4.420 nan 0.000 0.218 19 P C 1.522 178.807 177.300 -0.025 0.000 1.148 19 P CA 2.126 65.219 63.100 -0.012 0.000 0.822 19 P CB -0.018 31.671 31.700 -0.018 0.000 0.784 20 A N -0.175 122.626 122.820 -0.033 0.000 1.908 20 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 20 A C 2.346 179.892 177.584 -0.064 0.000 1.181 20 A CA 2.591 54.601 52.037 -0.046 0.000 0.627 20 A CB -1.916 17.055 19.000 -0.047 0.000 0.818 20 A HN 0.197 nan 8.150 nan 0.000 0.445 21 T N -0.010 114.495 114.554 -0.081 0.000 2.777 21 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 21 T C 2.055 176.706 174.700 -0.080 0.000 1.040 21 T CA 1.642 63.664 62.100 -0.129 0.000 1.141 21 T CB -0.273 68.450 68.868 -0.241 0.000 0.868 21 T HN 0.629 nan 8.240 nan 0.000 0.444 22 Q N 0.462 120.253 119.800 -0.015 0.000 2.061 22 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 22 Q C 2.660 178.618 176.000 -0.070 0.000 0.984 22 Q CA 1.654 57.445 55.803 -0.019 0.000 0.846 22 Q CB -0.528 28.194 28.738 -0.026 0.000 0.902 22 Q HN 0.399 nan 8.270 nan 0.000 0.421 23 T N 1.463 115.980 114.554 -0.061 0.000 2.607 23 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 23 T C 1.652 176.309 174.700 -0.073 0.000 1.049 23 T CA 1.841 63.903 62.100 -0.063 0.000 1.162 23 T CB -0.168 68.670 68.868 -0.049 0.000 0.863 23 T HN 0.316 nan 8.240 nan 0.000 0.424 24 K N 0.887 121.242 120.400 -0.076 0.000 2.057 24 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 24 K C 2.366 178.907 176.600 -0.098 0.000 1.049 24 K CA 1.068 57.308 56.287 -0.078 0.000 0.931 24 K CB -0.629 31.824 32.500 -0.077 0.000 0.714 24 K HN 0.249 nan 8.250 nan 0.000 0.440 25 L N 1.381 122.534 121.223 -0.117 0.000 2.042 25 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 25 L C 2.209 178.981 176.870 -0.163 0.000 1.076 25 L CA 1.307 56.060 54.840 -0.145 0.000 0.749 25 L CB -0.088 41.876 42.059 -0.157 0.000 0.893 25 L HN 0.139 nan 8.230 nan 0.000 0.432 26 L N -1.143 119.995 121.223 -0.143 0.000 2.179 26 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 26 L C 2.570 179.378 176.870 -0.105 0.000 1.096 26 L CA 0.435 55.194 54.840 -0.135 0.000 0.779 26 L CB -0.548 41.443 42.059 -0.114 0.000 0.922 26 L HN 0.190 nan 8.230 nan 0.000 0.443 27 E N 0.524 120.672 120.200 -0.088 0.000 2.077 27 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 27 E C 2.339 178.889 176.600 -0.083 0.000 0.989 27 E CA 1.211 57.569 56.400 -0.070 0.000 0.800 27 E CB -0.272 29.394 29.700 -0.057 0.000 0.746 27 E HN 0.481 nan 8.360 nan 0.000 0.452 28 L N 0.549 121.710 121.223 -0.103 0.000 2.017 28 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 28 L C 2.629 179.389 176.870 -0.182 0.000 1.073 28 L CA 0.923 55.689 54.840 -0.123 0.000 0.745 28 L CB -0.529 41.458 42.059 -0.120 0.000 0.894 28 L HN 0.090 nan 8.230 nan 0.000 0.432 29 L N -0.512 120.576 121.223 -0.226 0.000 2.127 29 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 29 L C 2.640 179.415 176.870 -0.158 0.000 1.089 29 L CA 1.242 55.893 54.840 -0.315 0.000 0.757 29 L CB -1.214 40.697 42.059 -0.248 0.000 0.899 29 L HN 0.353 nan 8.230 nan 0.000 0.434 30 G N -0.208 108.535 108.800 -0.095 0.000 2.402 30 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 30 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 30 G C 1.316 176.193 174.900 -0.038 0.000 1.162 30 G CA 0.943 46.016 45.100 -0.044 0.000 0.777 30 G HN 0.428 nan 8.290 nan 0.000 0.539 31 N N -0.246 118.419 118.700 -0.057 0.000 2.061 31 N HA -0.101 4.639 4.740 -0.000 0.000 0.193 31 N C 2.274 177.767 175.510 -0.027 0.000 1.030 31 N CA 1.132 54.157 53.050 -0.041 0.000 0.856 31 N CB -0.165 38.290 38.487 -0.052 0.000 1.023 31 N HN 0.323 nan 8.380 nan 0.000 0.424 32 L N 0.663 121.853 121.223 -0.054 0.000 2.027 32 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 32 L C 2.521 179.426 176.870 0.057 0.000 1.074 32 L CA 0.905 55.742 54.840 -0.006 0.000 0.745 32 L CB -0.380 41.640 42.059 -0.065 0.000 0.898 32 L HN 0.120 nan 8.230 nan 0.000 0.433 33 K N 0.286 120.723 120.400 0.062 0.000 2.009 33 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 33 K C 2.081 178.713 176.600 0.052 0.000 1.049 33 K CA 1.641 57.980 56.287 0.087 0.000 0.929 33 K CB -0.535 32.017 32.500 0.087 0.000 0.714 33 K HN 0.436 nan 8.250 nan 0.000 0.440 34 Q N 0.623 120.441 119.800 0.029 0.000 2.197 34 Q HA -0.150 4.190 4.340 -0.000 0.000 0.207 34 Q C 1.056 177.071 176.000 0.024 0.000 0.984 34 Q CA 1.156 56.972 55.803 0.021 0.000 0.869 34 Q CB 0.057 28.801 28.738 0.010 0.000 0.906 34 Q HN 0.250 nan 8.270 nan 0.000 0.426 35 E N 0.412 120.629 120.200 0.028 0.000 2.403 35 E HA -0.017 4.333 4.350 -0.000 0.000 0.188 35 E C -0.551 176.073 176.600 0.040 0.000 1.056 35 E CA 0.160 56.578 56.400 0.030 0.000 0.892 35 E CB 0.250 29.965 29.700 0.025 0.000 1.049 35 E HN 0.247 nan 8.360 nan 0.000 0.465 36 D N -0.149 120.279 120.400 0.048 0.000 2.981 36 D HA -0.138 4.502 4.640 -0.000 0.000 0.223 36 D C -0.441 175.898 176.300 0.065 0.000 1.151 36 D CA 0.441 54.470 54.000 0.049 0.000 0.827 36 D CB -1.529 39.290 40.800 0.031 0.000 1.101 36 D HN 0.048 nan 8.370 nan 0.000 0.426 37 V N 2.046 122.020 119.914 0.100 0.000 2.259 37 V HA 0.131 4.251 4.120 -0.000 0.000 0.267 37 V C 1.260 177.498 176.094 0.240 0.000 1.051 37 V CA -0.538 61.850 62.300 0.147 0.000 0.830 37 V CB 1.087 33.010 31.823 0.166 0.000 1.080 37 V HN 0.107 nan 8.190 nan 0.000 0.467 38 N N 2.596 121.373 118.700 0.130 0.000 2.461 38 N HA 0.019 4.759 4.740 -0.000 0.000 0.188 38 N C 0.557 175.938 175.510 -0.215 0.000 1.134 38 N CA 0.440 53.545 53.050 0.091 0.000 0.878 38 N CB 0.661 39.165 38.487 0.028 0.000 0.972 38 N HN 0.733 nan 8.380 nan 0.000 0.456 39 S N -0.460 115.051 115.700 -0.316 0.000 2.565 39 S HA 0.530 4.999 4.470 -0.000 0.000 0.274 39 S C -1.789 172.662 174.600 -0.248 0.000 1.144 39 S CA -0.942 56.822 58.200 -0.728 0.000 0.849 39 S CB 1.587 64.552 63.200 -0.393 0.000 1.103 39 S HN -0.080 nan 8.310 nan 0.000 0.455 40 L N 1.474 122.590 121.223 -0.180 0.000 2.408 40 L HA 0.751 5.091 4.340 -0.000 0.000 0.268 40 L C -0.471 176.404 176.870 0.009 0.000 0.986 40 L CA 0.061 54.957 54.840 0.093 0.000 0.820 40 L CB 2.217 44.488 42.059 0.354 0.000 1.303 40 L HN 1.008 nan 8.230 nan 0.000 0.411 41 T N 5.215 119.770 114.554 0.002 0.000 2.809 41 T HA 0.622 4.972 4.350 -0.000 0.000 0.296 41 T C -0.178 174.515 174.700 -0.012 0.000 1.015 41 T CA -0.155 61.934 62.100 -0.019 0.000 0.954 41 T CB 0.279 69.127 68.868 -0.033 0.000 0.950 41 T HN 0.256 nan 8.240 nan 0.000 0.450 42 I N 4.251 124.818 120.570 -0.005 0.000 2.362 42 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 42 I C -0.666 175.438 176.117 -0.021 0.000 0.994 42 I CA -1.028 60.271 61.300 -0.002 0.000 1.158 42 I CB 1.674 39.692 38.000 0.030 0.000 1.315 42 I HN 0.305 nan 8.210 nan 0.000 0.451 43 L N 8.659 129.852 121.223 -0.050 0.000 2.257 43 L HA 0.431 4.771 4.340 -0.000 0.000 0.290 43 L C -0.443 176.408 176.870 -0.031 0.000 1.044 43 L CA -0.258 54.545 54.840 -0.061 0.000 0.810 43 L CB 1.472 43.443 42.059 -0.147 0.000 1.193 43 L HN 0.426 nan 8.230 nan 0.000 0.425 44 V N 7.161 127.067 119.914 -0.014 0.000 2.394 44 V HA 0.640 4.759 4.120 -0.000 0.000 0.282 44 V C -0.332 175.766 176.094 0.006 0.000 1.031 44 V CA -0.305 61.997 62.300 0.003 0.000 0.881 44 V CB 1.229 33.052 31.823 0.000 0.000 0.982 44 V HN 0.915 nan 8.190 nan 0.000 0.451 45 M N 5.400 125.021 119.600 0.035 0.000 2.691 45 M HA 0.935 5.415 4.480 -0.000 0.000 0.293 45 M C 0.073 176.375 176.300 0.002 0.000 1.259 45 M CA -0.191 55.150 55.300 0.070 0.000 0.827 45 M CB 2.632 35.333 32.600 0.169 0.000 1.753 45 M HN 0.988 nan 8.290 nan 0.000 0.465 46 G N 0.581 109.391 108.800 0.017 0.000 2.327 46 G HA2 0.195 4.155 3.960 -0.000 0.000 0.291 46 G HA3 0.195 4.155 3.960 -0.000 0.000 0.291 46 G C -1.810 173.085 174.900 -0.008 0.000 1.290 46 G CA -0.996 44.043 45.100 -0.102 0.000 0.857 46 G HN 0.581 nan 8.290 nan 0.000 0.520 47 K N -0.651 119.729 120.400 -0.034 0.000 2.143 47 K HA 0.459 4.779 4.320 -0.000 0.000 0.239 47 K C 0.907 177.485 176.600 -0.037 0.000 1.048 47 K CA 0.326 56.611 56.287 -0.005 0.000 0.867 47 K CB 0.196 32.693 32.500 -0.006 0.000 1.088 47 K HN 0.702 nan 8.250 nan 0.000 0.510 48 G N -1.386 107.398 108.800 -0.027 0.000 2.425 48 G HA2 0.414 4.374 3.960 -0.000 0.000 0.302 48 G HA3 0.414 4.374 3.960 -0.000 0.000 0.302 48 G C 0.447 175.317 174.900 -0.051 0.000 1.159 48 G CA -0.081 45.001 45.100 -0.031 0.000 0.865 48 G HN 0.715 nan 8.290 nan 0.000 0.515 49 G N -0.819 107.950 108.800 -0.052 0.000 2.198 49 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.260 49 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.260 49 G C 0.893 175.743 174.900 -0.083 0.000 1.025 49 G CA 1.080 46.143 45.100 -0.062 0.000 0.769 49 G HN 1.952 nan 8.290 nan 0.000 0.507 50 V N -3.656 116.204 119.914 -0.090 0.000 3.660 50 V HA 0.661 4.781 4.120 -0.000 0.000 0.276 50 V C 1.673 177.737 176.094 -0.051 0.000 1.317 50 V CA 1.138 63.366 62.300 -0.119 0.000 1.097 50 V CB 0.251 31.978 31.823 -0.160 0.000 0.863 50 V HN 2.198 nan 8.190 nan 0.000 0.438 51 G N 0.898 109.683 108.800 -0.025 0.000 2.145 51 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.176 51 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.176 51 G C 0.510 175.391 174.900 -0.031 0.000 1.013 51 G CA 0.353 45.449 45.100 -0.007 0.000 0.689 51 G HN 0.495 nan 8.290 nan 0.000 0.506 52 K N 0.527 120.900 120.400 -0.044 0.000 1.991 52 K HA -0.091 4.229 4.320 -0.000 0.000 0.212 52 K C 2.674 179.264 176.600 -0.017 0.000 1.049 52 K CA 1.953 58.218 56.287 -0.038 0.000 0.932 52 K CB -0.324 32.148 32.500 -0.046 0.000 0.717 52 K HN 0.345 nan 8.250 nan 0.000 0.441 53 S N 1.039 116.727 115.700 -0.020 0.000 2.356 53 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 53 S C 2.172 176.776 174.600 0.006 0.000 1.032 53 S CA 1.372 59.566 58.200 -0.010 0.000 1.005 53 S CB -0.314 62.876 63.200 -0.017 0.000 0.867 53 S HN 0.193 nan 8.310 nan 0.000 0.449 54 S N 1.256 116.956 115.700 -0.001 0.000 2.407 54 S HA -0.147 4.323 4.470 -0.000 0.000 0.235 54 S C 2.015 176.638 174.600 0.039 0.000 1.036 54 S CA 1.703 59.908 58.200 0.008 0.000 1.013 54 S CB -0.642 62.543 63.200 -0.024 0.000 0.820 54 S HN 0.621 nan 8.310 nan 0.000 0.476 55 T N 1.328 115.901 114.554 0.031 0.000 2.851 55 T HA 0.025 4.375 4.350 -0.000 0.000 0.262 55 T C 1.940 176.706 174.700 0.110 0.000 1.043 55 T CA 0.907 63.051 62.100 0.073 0.000 1.140 55 T CB -0.278 68.610 68.868 0.034 0.000 0.872 55 T HN 0.202 nan 8.240 nan 0.000 0.446 56 V N 2.807 122.759 119.914 0.064 0.000 2.332 56 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 56 V C 2.401 178.543 176.094 0.080 0.000 1.055 56 V CA 1.539 63.873 62.300 0.057 0.000 1.038 56 V CB -0.635 31.197 31.823 0.014 0.000 0.651 56 V HN 0.439 nan 8.190 nan 0.000 0.450 57 N N 0.272 119.021 118.700 0.081 0.000 2.106 57 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 57 N C 2.111 177.724 175.510 0.172 0.000 1.029 57 N CA 1.743 54.852 53.050 0.099 0.000 0.848 57 N CB -0.564 37.968 38.487 0.074 0.000 1.007 57 N HN 0.418 nan 8.380 nan 0.000 0.423 58 S N 1.274 117.101 115.700 0.212 0.000 2.365 58 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 58 S C 2.119 176.935 174.600 0.360 0.000 1.039 58 S CA 0.861 59.250 58.200 0.315 0.000 1.033 58 S CB -0.318 63.155 63.200 0.454 0.000 0.887 58 S HN 0.274 nan 8.310 nan 0.000 0.447 59 I N 1.211 121.972 120.570 0.318 0.000 2.142 59 I HA -0.162 4.008 4.170 -0.000 0.000 0.240 59 I C 1.999 178.386 176.117 0.451 0.000 1.078 59 I CA 0.990 62.506 61.300 0.360 0.000 1.343 59 I CB -0.371 37.778 38.000 0.248 0.000 1.046 59 I HN 0.239 nan 8.210 nan 0.000 0.405 60 I N 0.666 121.370 120.570 0.224 0.000 2.361 60 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 60 I C 1.943 178.232 176.117 0.286 0.000 1.133 60 I CA 1.565 62.929 61.300 0.107 0.000 1.413 60 I CB -1.758 36.212 38.000 -0.050 0.000 1.073 60 I HN 0.534 nan 8.210 nan 0.000 0.424 61 G N 1.045 110.011 108.800 0.276 0.000 2.141 61 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 61 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 61 G C 0.111 175.061 174.900 0.085 0.000 0.982 61 G CA 0.211 45.416 45.100 0.174 0.000 0.662 61 G HN 0.472 nan 8.290 nan 0.000 0.527 62 E N -1.202 119.049 120.200 0.085 0.000 2.423 62 E HA 0.644 4.994 4.350 -0.000 0.000 0.269 62 E C -0.284 176.348 176.600 0.053 0.000 0.948 62 E CA -1.277 55.155 56.400 0.053 0.000 0.802 62 E CB 1.293 31.012 29.700 0.032 0.000 1.339 62 E HN 0.155 nan 8.360 nan 0.000 0.445 63 R N 0.900 121.423 120.500 0.038 0.000 2.825 63 R HA 0.173 4.513 4.340 -0.000 0.000 0.261 63 R C 0.147 176.459 176.300 0.019 0.000 1.341 63 R CA -0.054 56.065 56.100 0.032 0.000 1.353 63 R CB 0.638 30.956 30.300 0.028 0.000 1.191 63 R HN 0.235 nan 8.270 nan 0.000 0.590 64 V N 2.399 122.322 119.914 0.015 0.000 3.565 64 V HA 0.072 4.192 4.120 -0.000 0.000 0.260 64 V C 0.204 176.296 176.094 -0.003 0.000 1.231 64 V CA 0.503 62.804 62.300 0.003 0.000 1.100 64 V CB 1.071 32.890 31.823 -0.007 0.000 0.807 64 V HN 0.350 nan 8.190 nan 0.000 0.454 65 V N -1.628 118.285 119.914 -0.001 0.000 2.876 65 V HA 0.701 4.821 4.120 -0.000 0.000 0.312 65 V C -0.239 175.853 176.094 -0.004 0.000 1.085 65 V CA -0.725 61.570 62.300 -0.009 0.000 0.945 65 V CB 1.459 33.270 31.823 -0.019 0.000 1.017 65 V HN 0.121 nan 8.190 nan 0.000 0.428 66 S N 4.840 120.536 115.700 -0.006 0.000 2.564 66 S HA 0.619 5.089 4.470 -0.000 0.000 0.278 66 S C 0.138 174.735 174.600 -0.005 0.000 1.333 66 S CA -0.353 57.847 58.200 -0.000 0.000 1.048 66 S CB 0.699 63.901 63.200 0.003 0.000 0.900 66 S HN 1.137 nan 8.310 nan 0.000 0.505 67 I N -0.464 120.103 120.570 -0.004 0.000 2.924 67 I HA 0.840 5.010 4.170 -0.000 0.000 0.316 67 I C -0.315 175.793 176.117 -0.015 0.000 1.014 67 I CA -0.739 60.552 61.300 -0.015 0.000 1.106 67 I CB 2.050 40.038 38.000 -0.021 0.000 1.311 67 I HN 0.648 nan 8.210 nan 0.000 0.502 68 S N 3.244 118.923 115.700 -0.036 0.000 2.649 68 S HA 0.568 5.038 4.470 -0.000 0.000 0.274 68 S C -2.363 172.154 174.600 -0.139 0.000 1.176 68 S CA -0.697 57.479 58.200 -0.040 0.000 0.988 68 S CB 1.581 64.786 63.200 0.007 0.000 1.071 68 S HN 0.713 nan 8.310 nan 0.000 0.478 69 P HA 0.394 nan 4.420 nan 0.000 0.255 69 P C -0.114 176.699 177.300 -0.811 0.000 1.248 69 P CA 0.082 62.815 63.100 -0.613 0.000 0.807 69 P CB -0.167 30.996 31.700 -0.894 0.000 1.150 70 F N -0.662 119.292 119.950 0.006 0.000 2.347 70 F HA 0.205 4.731 4.527 -0.000 0.000 0.266 70 F C 2.100 177.901 175.800 0.003 0.000 0.884 70 F CA 0.282 58.285 58.000 0.005 0.000 1.123 70 F CB -0.126 38.878 39.000 0.006 0.000 1.098 70 F HN -0.194 nan 8.300 nan 0.000 0.803 71 Q N -0.962 118.953 119.800 0.192 0.000 3.046 71 Q HA 0.561 4.901 4.340 -0.000 0.000 0.211 71 Q C -0.388 175.645 176.000 0.054 0.000 1.153 71 Q CA -0.216 55.648 55.803 0.102 0.000 0.326 71 Q CB 0.946 29.738 28.738 0.091 0.000 5.660 71 Q HN -0.058 nan 8.270 nan 0.000 0.312 72 S N 0.006 115.732 115.700 0.044 0.000 3.202 72 S HA 0.054 4.524 4.470 -0.000 0.000 0.132 72 S C 0.134 174.744 174.600 0.017 0.000 0.854 72 S CA -0.185 58.029 58.200 0.023 0.000 0.832 72 S CB 0.128 63.342 63.200 0.022 0.000 1.430 72 S HN 0.431 nan 8.310 nan 0.000 0.643 73 E N 1.451 121.661 120.200 0.016 0.000 2.045 73 E HA -0.199 4.151 4.350 -0.000 0.000 0.212 73 E C 2.014 178.615 176.600 0.002 0.000 1.039 73 E CA 1.609 58.015 56.400 0.010 0.000 0.860 73 E CB -0.695 29.009 29.700 0.007 0.000 0.776 73 E HN 0.665 nan 8.360 nan 0.000 0.467 74 G N 2.622 111.418 108.800 -0.007 0.000 3.754 74 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.594 74 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.594 74 G C -0.743 174.148 174.900 -0.014 0.000 0.877 74 G CA 1.836 46.925 45.100 -0.018 0.000 0.725 74 G HN 0.305 nan 8.290 nan 0.000 1.358 75 P HA -0.118 nan 4.420 nan 0.000 0.215 75 P C 0.791 178.058 177.300 -0.054 0.000 1.157 75 P CA 1.011 64.096 63.100 -0.026 0.000 0.874 75 P CB -0.187 31.502 31.700 -0.018 0.000 0.790 76 R N 1.424 121.891 120.500 -0.056 0.000 2.695 76 R HA -0.035 4.304 4.340 -0.000 0.000 0.304 76 R C -1.759 174.428 176.300 -0.187 0.000 0.836 76 R CA -0.537 55.506 56.100 -0.095 0.000 1.135 76 R CB -0.740 29.524 30.300 -0.059 0.000 0.882 76 R HN 0.309 nan 8.270 nan 0.000 0.413 77 P HA 0.032 nan 4.420 nan 0.000 0.269 77 P C -0.672 176.218 177.300 -0.683 0.000 1.215 77 P CA -0.042 62.725 63.100 -0.554 0.000 0.780 77 P CB 0.744 31.932 31.700 -0.854 0.000 0.898 78 V N 2.856 122.477 119.914 -0.489 0.000 2.709 78 V HA 0.419 4.539 4.120 -0.000 0.000 0.308 78 V C -0.008 176.014 176.094 -0.120 0.000 1.062 78 V CA -0.610 61.541 62.300 -0.248 0.000 0.901 78 V CB 1.940 33.692 31.823 -0.119 0.000 1.003 78 V HN 0.540 nan 8.190 nan 0.000 0.425 79 M N 4.802 124.459 119.600 0.094 0.000 2.047 79 M HA 0.542 5.022 4.480 -0.000 0.000 0.342 79 M C -1.266 175.057 176.300 0.038 0.000 1.058 79 M CA -0.421 54.955 55.300 0.127 0.000 0.991 79 M CB 1.080 33.834 32.600 0.257 0.000 1.474 79 M HN 0.516 nan 8.290 nan 0.000 0.419 80 V N 4.124 124.027 119.914 -0.017 0.000 2.385 80 V HA 0.372 4.492 4.120 -0.000 0.000 0.269 80 V C -0.092 175.946 176.094 -0.094 0.000 1.043 80 V CA -0.342 61.925 62.300 -0.055 0.000 0.906 80 V CB 1.137 32.915 31.823 -0.075 0.000 0.995 80 V HN 0.848 nan 8.190 nan 0.000 0.467 81 S N 6.078 121.722 115.700 -0.093 0.000 2.449 81 S HA 0.731 5.201 4.470 -0.000 0.000 0.310 81 S C -0.369 174.141 174.600 -0.150 0.000 1.096 81 S CA -0.856 57.269 58.200 -0.125 0.000 1.095 81 S CB 1.212 64.361 63.200 -0.084 0.000 1.007 81 S HN 0.609 nan 8.310 nan 0.000 0.474 82 R N 1.371 121.733 120.500 -0.230 0.000 2.771 82 R HA 0.718 5.058 4.340 -0.000 0.000 0.274 82 R C -0.848 175.420 176.300 -0.053 0.000 0.987 82 R CA -0.723 55.259 56.100 -0.197 0.000 0.908 82 R CB 1.873 31.874 30.300 -0.498 0.000 1.213 82 R HN 0.777 nan 8.270 nan 0.000 0.468 83 S N 0.609 116.403 115.700 0.158 0.000 2.546 83 S HA 0.820 5.290 4.470 -0.000 0.000 0.274 83 S C -1.182 173.617 174.600 0.331 0.000 1.121 83 S CA -0.865 57.475 58.200 0.233 0.000 0.887 83 S CB 2.871 66.129 63.200 0.096 0.000 1.094 83 S HN 0.533 nan 8.310 nan 0.000 0.474 84 R N 1.410 122.112 120.500 0.336 0.000 2.725 84 R HA 0.598 4.938 4.340 -0.000 0.000 0.276 84 R C -0.210 176.203 176.300 0.188 0.000 1.189 84 R CA 0.854 57.094 56.100 0.233 0.000 1.083 84 R CB 0.653 31.066 30.300 0.189 0.000 1.262 84 R HN 2.333 nan 8.270 nan 0.000 0.415 85 A N 2.714 125.602 122.820 0.113 0.000 2.930 85 A HA 0.087 4.407 4.320 -0.000 0.000 0.273 85 A C 1.320 178.975 177.584 0.118 0.000 1.435 85 A CA 1.714 53.801 52.037 0.084 0.000 0.780 85 A CB -2.099 16.931 19.000 0.050 0.000 1.034 85 A HN 2.392 nan 8.150 nan 0.000 0.562 86 G N -2.952 105.922 108.800 0.124 0.000 2.217 86 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.246 86 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.246 86 G C 0.176 175.171 174.900 0.158 0.000 0.990 86 G CA 0.533 45.702 45.100 0.115 0.000 0.627 86 G HN 2.087 nan 8.290 nan 0.000 0.522 87 F N 2.725 122.721 119.950 0.077 0.000 2.399 87 F HA 0.677 5.204 4.527 -0.000 0.000 0.334 87 F C 0.226 176.101 175.800 0.125 0.000 1.097 87 F CA -0.001 58.059 58.000 0.099 0.000 1.076 87 F CB 1.837 40.913 39.000 0.127 0.000 1.162 87 F HN -0.006 nan 8.300 nan 0.000 0.495 88 T N 7.314 121.441 114.554 -0.711 0.000 2.792 88 T HA 0.434 4.784 4.350 -0.000 0.000 0.280 88 T C -1.186 173.150 174.700 -0.606 0.000 0.990 88 T CA -0.472 61.367 62.100 -0.436 0.000 0.960 88 T CB 1.282 69.994 68.868 -0.259 0.000 0.939 88 T HN 0.526 nan 8.240 nan 0.000 0.439 89 L N 4.182 125.278 121.223 -0.212 0.000 2.282 89 L HA 0.537 4.877 4.340 -0.000 0.000 0.288 89 L C -0.739 176.011 176.870 -0.200 0.000 1.033 89 L CA -0.310 54.444 54.840 -0.143 0.000 0.807 89 L CB 0.645 42.561 42.059 -0.239 0.000 1.209 89 L HN 0.485 nan 8.230 nan 0.000 0.423 90 N N 6.700 125.320 118.700 -0.133 0.000 2.479 90 N HA 0.413 5.153 4.740 -0.000 0.000 0.261 90 N C -1.170 174.303 175.510 -0.063 0.000 0.979 90 N CA -0.208 52.782 53.050 -0.100 0.000 0.930 90 N CB 2.363 40.805 38.487 -0.074 0.000 1.172 90 N HN 0.635 nan 8.380 nan 0.000 0.499 91 I N 2.688 123.217 120.570 -0.069 0.000 2.433 91 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 91 I C -1.037 175.067 176.117 -0.022 0.000 1.001 91 I CA -0.863 60.412 61.300 -0.042 0.000 1.119 91 I CB 1.318 39.284 38.000 -0.056 0.000 1.289 91 I HN 0.361 nan 8.210 nan 0.000 0.438 92 I N 6.909 127.475 120.570 -0.008 0.000 2.382 92 I HA 0.292 4.462 4.170 -0.000 0.000 0.285 92 I C -0.709 175.376 176.117 -0.052 0.000 1.007 92 I CA -0.518 60.777 61.300 -0.008 0.000 1.142 92 I CB 1.337 39.376 38.000 0.065 0.000 1.289 92 I HN 0.486 nan 8.210 nan 0.000 0.453 93 D N 4.907 125.255 120.400 -0.087 0.000 2.255 93 D HA 0.431 5.071 4.640 -0.000 0.000 0.249 93 D C -0.331 175.892 176.300 -0.128 0.000 1.078 93 D CA 0.125 54.074 54.000 -0.086 0.000 0.896 93 D CB 1.366 42.121 40.800 -0.075 0.000 1.194 93 D HN 0.583 nan 8.370 nan 0.000 0.429 94 T N 0.198 114.700 114.554 -0.087 0.000 2.906 94 T HA 0.667 5.017 4.350 -0.000 0.000 0.295 94 T C -2.755 171.912 174.700 -0.055 0.000 1.061 94 T CA -1.804 60.246 62.100 -0.084 0.000 1.000 94 T CB 1.890 70.736 68.868 -0.037 0.000 1.103 94 T HN 0.160 nan 8.240 nan 0.000 0.486 95 P HA 0.265 nan 4.420 nan 0.000 0.271 95 P C 0.643 177.940 177.300 -0.004 0.000 1.218 95 P CA 0.037 63.121 63.100 -0.025 0.000 0.780 95 P CB 0.158 31.846 31.700 -0.021 0.000 0.901 96 G N 2.136 110.934 108.800 -0.002 0.000 2.414 96 G HA2 0.029 3.989 3.960 -0.000 0.000 0.236 96 G HA3 0.029 3.989 3.960 -0.000 0.000 0.236 96 G C 1.143 176.061 174.900 0.031 0.000 1.293 96 G CA -0.479 44.627 45.100 0.010 0.000 0.869 96 G HN 0.516 nan 8.290 nan 0.000 0.556 97 L N 1.288 122.544 121.223 0.055 0.000 2.395 97 L HA 0.139 4.479 4.340 -0.000 0.000 0.218 97 L C 0.687 177.595 176.870 0.064 0.000 1.130 97 L CA 0.286 55.168 54.840 0.070 0.000 0.826 97 L CB -0.219 41.904 42.059 0.106 0.000 0.941 97 L HN 0.332 nan 8.230 nan 0.000 0.451 98 I N -0.545 120.059 120.570 0.056 0.000 2.460 98 I HA 0.265 4.435 4.170 -0.000 0.000 0.298 98 I C -0.270 175.875 176.117 0.047 0.000 0.989 98 I CA -0.129 61.203 61.300 0.053 0.000 1.173 98 I CB 1.742 39.766 38.000 0.041 0.000 1.338 98 I HN -0.154 nan 8.210 nan 0.000 0.456 99 E N 3.920 124.158 120.200 0.063 0.000 2.260 99 E HA 0.616 4.966 4.350 -0.000 0.000 0.266 99 E C 0.261 176.911 176.600 0.084 0.000 0.887 99 E CA 0.329 56.767 56.400 0.064 0.000 0.777 99 E CB 1.303 31.043 29.700 0.066 0.000 1.205 99 E HN 0.761 nan 8.360 nan 0.000 0.414 100 G N 3.530 112.365 108.800 0.057 0.000 2.629 100 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.313 100 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.313 100 G C 0.752 175.650 174.900 -0.004 0.000 1.217 100 G CA 0.336 45.464 45.100 0.047 0.000 0.994 100 G HN 1.069 nan 8.290 nan 0.000 0.549 101 G N -1.168 107.590 108.800 -0.071 0.000 3.519 101 G HA2 0.554 4.514 3.960 -0.000 0.000 0.269 101 G HA3 0.554 4.514 3.960 -0.000 0.000 0.269 101 G C -0.082 174.553 174.900 -0.443 0.000 1.028 101 G CA 0.303 45.252 45.100 -0.253 0.000 0.809 101 G HN 0.551 nan 8.290 nan 0.000 0.521 102 Y N -0.852 119.454 120.300 0.010 0.000 2.549 102 Y HA 0.553 5.103 4.550 -0.000 0.000 0.339 102 Y C 0.181 176.089 175.900 0.013 0.000 1.053 102 Y CA -1.564 56.542 58.100 0.010 0.000 1.105 102 Y CB 1.567 40.031 38.460 0.006 0.000 1.258 102 Y HN -0.106 nan 8.280 nan 0.000 0.478 103 I N 2.751 123.439 120.570 0.198 0.000 2.752 103 I HA -0.091 4.079 4.170 -0.000 0.000 0.289 103 I C 0.205 176.384 176.117 0.103 0.000 1.197 103 I CA 0.299 61.670 61.300 0.119 0.000 1.432 103 I CB 0.022 38.078 38.000 0.093 0.000 1.359 103 I HN 0.538 nan 8.210 nan 0.000 0.571 104 N N 6.648 125.392 118.700 0.074 0.000 2.482 104 N HA 0.028 4.768 4.740 -0.000 0.000 0.242 104 N C 0.523 176.053 175.510 0.033 0.000 1.100 104 N CA 0.159 53.240 53.050 0.051 0.000 0.946 104 N CB 0.261 38.774 38.487 0.044 0.000 1.227 104 N HN 0.564 nan 8.380 nan 0.000 0.508 105 D N 2.890 123.304 120.400 0.022 0.000 2.178 105 D HA -0.162 4.478 4.640 -0.000 0.000 0.202 105 D C 1.536 177.839 176.300 0.006 0.000 0.974 105 D CA 0.771 54.777 54.000 0.009 0.000 0.841 105 D CB 0.340 41.139 40.800 -0.002 0.000 0.953 105 D HN 0.612 nan 8.370 nan 0.000 0.478 106 M N 0.641 120.246 119.600 0.008 0.000 2.086 106 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 106 M C 2.202 178.509 176.300 0.012 0.000 1.067 106 M CA 1.363 56.667 55.300 0.008 0.000 1.116 106 M CB 0.042 32.646 32.600 0.007 0.000 1.348 106 M HN -0.060 nan 8.290 nan 0.000 0.407 107 A N 0.023 122.852 122.820 0.015 0.000 1.902 107 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 107 A C 1.921 179.519 177.584 0.024 0.000 1.181 107 A CA 1.306 53.353 52.037 0.016 0.000 0.623 107 A CB -0.849 18.162 19.000 0.018 0.000 0.818 107 A HN 0.528 nan 8.150 nan 0.000 0.443 108 L N 0.487 121.724 121.223 0.022 0.000 2.093 108 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 108 L C 1.849 178.727 176.870 0.013 0.000 1.085 108 L CA 1.929 56.780 54.840 0.018 0.000 0.755 108 L CB -0.776 41.283 42.059 -0.000 0.000 0.904 108 L HN 0.389 nan 8.230 nan 0.000 0.435 109 N N -0.529 118.176 118.700 0.008 0.000 2.300 109 N HA -0.080 4.660 4.740 -0.000 0.000 0.179 109 N C 1.946 177.477 175.510 0.035 0.000 1.016 109 N CA 1.439 54.494 53.050 0.008 0.000 0.876 109 N CB 0.062 38.548 38.487 -0.000 0.000 0.979 109 N HN 0.386 nan 8.380 nan 0.000 0.432 110 I N 1.555 122.149 120.570 0.040 0.000 2.163 110 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 110 I C 2.143 178.322 176.117 0.103 0.000 1.085 110 I CA 1.078 62.414 61.300 0.059 0.000 1.347 110 I CB -0.154 37.866 38.000 0.034 0.000 1.044 110 I HN 0.056 nan 8.210 nan 0.000 0.408 111 I N 0.382 121.008 120.570 0.093 0.000 2.226 111 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 111 I C 2.518 178.773 176.117 0.229 0.000 1.100 111 I CA 1.444 62.834 61.300 0.149 0.000 1.374 111 I CB -0.471 37.617 38.000 0.146 0.000 1.057 111 I HN 0.189 nan 8.210 nan 0.000 0.413 112 K N 0.512 121.011 120.400 0.165 0.000 2.002 112 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 112 K C 2.371 179.045 176.600 0.123 0.000 1.048 112 K CA 1.706 58.084 56.287 0.152 0.000 0.930 112 K CB -0.334 32.179 32.500 0.022 0.000 0.714 112 K HN 0.152 nan 8.250 nan 0.000 0.438 113 S N 1.136 116.891 115.700 0.092 0.000 2.369 113 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 113 S C 1.677 176.334 174.600 0.095 0.000 1.043 113 S CA 1.695 59.939 58.200 0.074 0.000 1.074 113 S CB -0.470 62.775 63.200 0.074 0.000 0.962 113 S HN 0.327 nan 8.310 nan 0.000 0.433 114 F N 1.537 121.494 119.950 0.011 0.000 2.250 114 F HA 0.003 4.530 4.527 -0.000 0.000 0.301 114 F C 1.370 177.164 175.800 -0.009 0.000 1.077 114 F CA 1.105 59.105 58.000 0.001 0.000 1.348 114 F CB -0.115 38.888 39.000 0.005 0.000 1.040 114 F HN 0.102 nan 8.300 nan 0.000 0.509 115 L N 0.598 121.891 121.223 0.116 0.000 2.653 115 L HA 0.119 4.459 4.340 -0.000 0.000 0.232 115 L C -0.144 176.668 176.870 -0.096 0.000 1.169 115 L CA -0.403 54.439 54.840 0.003 0.000 0.951 115 L CB -0.304 41.803 42.059 0.080 0.000 1.181 115 L HN 0.019 nan 8.230 nan 0.000 0.460 116 L N 0.962 122.113 121.223 -0.121 0.000 2.361 116 L HA 0.094 4.434 4.340 -0.000 0.000 0.278 116 L C 0.386 177.150 176.870 -0.177 0.000 1.113 116 L CA 0.741 55.499 54.840 -0.137 0.000 0.849 116 L CB 0.130 42.131 42.059 -0.097 0.000 1.155 116 L HN 0.218 nan 8.230 nan 0.000 0.452 117 D N 1.127 121.367 120.400 -0.267 0.000 2.911 117 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 117 D C 0.142 176.390 176.300 -0.086 0.000 1.041 117 D CA 0.932 54.794 54.000 -0.231 0.000 1.013 117 D CB -0.607 40.168 40.800 -0.041 0.000 1.093 117 D HN 0.521 nan 8.370 nan 0.000 0.431 118 K N 0.095 120.410 120.400 -0.142 0.000 2.090 118 K HA 0.510 4.830 4.320 -0.000 0.000 0.250 118 K C 0.110 176.706 176.600 -0.008 0.000 1.004 118 K CA -0.010 56.242 56.287 -0.059 0.000 0.919 118 K CB 0.952 33.388 32.500 -0.107 0.000 1.045 118 K HN -0.176 nan 8.250 nan 0.000 0.471 119 T N 1.841 116.421 114.554 0.043 0.000 2.791 119 T HA 0.371 4.721 4.350 -0.000 0.000 0.288 119 T C -0.106 174.584 174.700 -0.016 0.000 0.999 119 T CA -0.622 61.520 62.100 0.070 0.000 0.952 119 T CB 0.207 69.151 68.868 0.126 0.000 0.938 119 T HN 0.307 nan 8.240 nan 0.000 0.444 120 I N 3.316 123.843 120.570 -0.072 0.000 2.452 120 I HA 0.139 4.309 4.170 -0.000 0.000 0.287 120 I C 0.911 176.994 176.117 -0.057 0.000 1.079 120 I CA -0.061 61.173 61.300 -0.111 0.000 1.387 120 I CB 0.674 38.539 38.000 -0.225 0.000 1.404 120 I HN 0.649 nan 8.210 nan 0.000 0.522 121 D N 4.926 125.308 120.400 -0.030 0.000 2.324 121 D HA 0.129 4.769 4.640 -0.000 0.000 0.212 121 D C 0.165 176.466 176.300 0.001 0.000 0.984 121 D CA 1.019 55.020 54.000 0.001 0.000 0.885 121 D CB 0.949 41.767 40.800 0.030 0.000 0.996 121 D HN 0.215 nan 8.370 nan 0.000 0.505 122 V N 1.620 121.529 119.914 -0.009 0.000 2.733 122 V HA 0.259 4.379 4.120 -0.000 0.000 0.306 122 V C -1.042 175.031 176.094 -0.036 0.000 1.084 122 V CA -0.941 61.357 62.300 -0.003 0.000 0.905 122 V CB 2.950 34.794 31.823 0.035 0.000 1.010 122 V HN -0.060 nan 8.190 nan 0.000 0.424 123 L N 5.512 126.705 121.223 -0.051 0.000 2.272 123 L HA 0.670 5.010 4.340 -0.000 0.000 0.289 123 L C -0.877 176.006 176.870 0.021 0.000 1.032 123 L CA -0.179 54.620 54.840 -0.068 0.000 0.810 123 L CB 1.284 43.233 42.059 -0.182 0.000 1.205 123 L HN 0.632 nan 8.230 nan 0.000 0.422 124 L N 6.299 127.549 121.223 0.046 0.000 2.283 124 L HA 0.367 4.707 4.340 -0.000 0.000 0.281 124 L C -1.334 175.617 176.870 0.134 0.000 1.033 124 L CA -0.203 54.693 54.840 0.093 0.000 0.848 124 L CB 0.578 42.678 42.059 0.068 0.000 1.226 124 L HN 0.624 nan 8.230 nan 0.000 0.429 125 Y N 5.054 125.397 120.300 0.071 0.000 2.383 125 Y HA 0.528 5.078 4.550 -0.000 0.000 0.344 125 Y C -0.615 175.337 175.900 0.087 0.000 0.986 125 Y CA -0.599 57.561 58.100 0.099 0.000 1.175 125 Y CB 0.861 39.442 38.460 0.201 0.000 1.152 125 Y HN 0.327 nan 8.280 nan 0.000 0.511 126 V N 7.121 126.767 119.914 -0.446 0.000 2.439 126 V HA 0.330 4.450 4.120 -0.000 0.000 0.282 126 V C -0.104 175.666 176.094 -0.540 0.000 1.039 126 V CA -0.510 61.576 62.300 -0.356 0.000 0.913 126 V CB 1.231 32.939 31.823 -0.192 0.000 0.983 126 V HN 0.806 nan 8.190 nan 0.000 0.460 127 D N 2.708 122.923 120.400 -0.308 0.000 2.801 127 D HA 0.505 5.145 4.640 -0.000 0.000 0.277 127 D C -0.813 175.388 176.300 -0.165 0.000 1.125 127 D CA -0.835 53.027 54.000 -0.230 0.000 1.102 127 D CB 2.499 43.222 40.800 -0.129 0.000 1.400 127 D HN 0.466 nan 8.370 nan 0.000 0.601 128 R N 0.737 121.131 120.500 -0.178 0.000 2.599 128 R HA 0.303 4.643 4.340 -0.000 0.000 0.295 128 R C 0.879 177.054 176.300 -0.208 0.000 0.963 128 R CA -0.574 55.382 56.100 -0.241 0.000 0.883 128 R CB 1.294 31.352 30.300 -0.403 0.000 1.171 128 R HN 0.284 nan 8.270 nan 0.000 0.450 129 L N 2.985 124.099 121.223 -0.181 0.000 2.012 129 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 129 L C 0.619 177.338 176.870 -0.251 0.000 1.073 129 L CA 2.061 56.826 54.840 -0.124 0.000 0.748 129 L CB -0.185 41.810 42.059 -0.106 0.000 0.891 129 L HN 0.785 nan 8.230 nan 0.000 0.431 130 D N -0.266 119.789 120.400 -0.574 0.000 3.057 130 D HA 0.269 4.909 4.640 -0.000 0.000 0.246 130 D C 0.018 175.868 176.300 -0.751 0.000 1.238 130 D CA 0.205 53.694 54.000 -0.853 0.000 0.949 130 D CB 0.083 40.130 40.800 -1.255 0.000 1.086 130 D HN 0.321 nan 8.370 nan 0.000 0.487 131 A N 0.547 123.033 122.820 -0.556 0.000 2.355 131 A HA 0.510 4.830 4.320 -0.000 0.000 0.324 131 A C -0.793 176.505 177.584 -0.477 0.000 1.117 131 A CA -0.789 50.915 52.037 -0.554 0.000 0.785 131 A CB 0.988 19.818 19.000 -0.283 0.000 1.254 131 A HN 0.245 nan 8.150 nan 0.000 0.453 132 Y N 0.313 120.627 120.300 0.024 0.000 2.445 132 Y HA 0.304 4.854 4.550 -0.000 0.000 0.247 132 Y C 0.747 176.641 175.900 -0.010 0.000 1.129 132 Y CA -0.137 57.984 58.100 0.035 0.000 1.251 132 Y CB 0.436 38.933 38.460 0.061 0.000 1.176 132 Y HN 0.431 nan 8.280 nan 0.000 0.522 133 R N 0.620 121.166 120.500 0.077 0.000 2.744 133 R HA 0.735 5.075 4.340 -0.000 0.000 0.279 133 R C -1.030 175.266 176.300 -0.007 0.000 0.977 133 R CA -0.884 55.238 56.100 0.036 0.000 0.906 133 R CB 2.256 32.581 30.300 0.041 0.000 1.197 133 R HN -0.063 nan 8.270 nan 0.000 0.463 134 V N -1.396 118.510 119.914 -0.014 0.000 3.007 134 V HA 0.833 4.953 4.120 -0.000 0.000 0.311 134 V C -0.865 175.214 176.094 -0.025 0.000 1.120 134 V CA -0.806 61.481 62.300 -0.022 0.000 0.980 134 V CB 2.519 34.324 31.823 -0.031 0.000 1.033 134 V HN 0.923 nan 8.190 nan 0.000 0.429 135 D N 0.853 121.236 120.400 -0.027 0.000 2.970 135 D HA 0.190 4.830 4.640 -0.000 0.000 0.344 135 D C 0.845 177.124 176.300 -0.036 0.000 1.365 135 D CA 0.036 54.017 54.000 -0.032 0.000 0.910 135 D CB 0.216 40.999 40.800 -0.029 0.000 1.445 135 D HN 0.564 nan 8.370 nan 0.000 0.532 136 N N 0.026 118.703 118.700 -0.039 0.000 2.247 136 N HA -0.200 4.540 4.740 -0.000 0.000 0.189 136 N C 1.839 177.324 175.510 -0.041 0.000 1.009 136 N CA 0.845 53.870 53.050 -0.042 0.000 0.872 136 N CB -0.022 38.441 38.487 -0.039 0.000 0.980 136 N HN 0.405 nan 8.380 nan 0.000 0.436 137 L N 1.354 122.550 121.223 -0.044 0.000 2.046 137 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 137 L C 1.608 178.473 176.870 -0.008 0.000 1.077 137 L CA 1.717 56.533 54.840 -0.040 0.000 0.747 137 L CB -0.331 41.700 42.059 -0.045 0.000 0.896 137 L HN 0.053 nan 8.230 nan 0.000 0.432 138 D N -0.193 120.204 120.400 -0.005 0.000 2.178 138 D HA -0.175 4.465 4.640 -0.000 0.000 0.202 138 D C 2.086 178.374 176.300 -0.020 0.000 0.974 138 D CA 0.991 54.999 54.000 0.014 0.000 0.841 138 D CB 0.057 40.864 40.800 0.011 0.000 0.953 138 D HN 0.391 nan 8.370 nan 0.000 0.478 139 K N 0.577 120.953 120.400 -0.039 0.000 2.097 139 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 139 K C 2.304 178.885 176.600 -0.033 0.000 1.049 139 K CA 0.272 56.525 56.287 -0.057 0.000 0.933 139 K CB -0.074 32.393 32.500 -0.056 0.000 0.717 139 K HN 0.135 nan 8.250 nan 0.000 0.442 140 L N 1.028 122.245 121.223 -0.011 0.000 1.989 140 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 140 L C 2.281 179.174 176.870 0.038 0.000 1.071 140 L CA 1.385 56.233 54.840 0.012 0.000 0.749 140 L CB -0.323 41.743 42.059 0.012 0.000 0.890 140 L HN 0.017 nan 8.230 nan 0.000 0.431 141 V N 0.079 120.027 119.914 0.056 0.000 2.255 141 V HA -0.356 3.764 4.120 -0.000 0.000 0.247 141 V C 2.780 178.938 176.094 0.107 0.000 1.051 141 V CA 1.905 64.268 62.300 0.105 0.000 1.018 141 V CB -1.210 30.717 31.823 0.173 0.000 0.641 141 V HN 0.592 nan 8.190 nan 0.000 0.445 142 A N -0.455 122.388 122.820 0.038 0.000 1.903 142 A HA -0.328 3.992 4.320 -0.000 0.000 0.219 142 A C 2.382 180.063 177.584 0.162 0.000 1.191 142 A CA 2.482 54.559 52.037 0.068 0.000 0.638 142 A CB -0.595 18.269 19.000 -0.227 0.000 0.823 142 A HN 0.501 nan 8.150 nan 0.000 0.451 143 K N -0.470 119.970 120.400 0.066 0.000 2.002 143 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 143 K C 2.286 178.932 176.600 0.077 0.000 1.048 143 K CA 1.320 57.648 56.287 0.068 0.000 0.930 143 K CB -0.487 32.029 32.500 0.026 0.000 0.714 143 K HN 0.368 nan 8.250 nan 0.000 0.438 144 A N 1.824 124.680 122.820 0.061 0.000 1.909 144 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 144 A C 2.204 179.789 177.584 0.002 0.000 1.223 144 A CA 2.288 54.344 52.037 0.032 0.000 0.658 144 A CB -0.895 18.139 19.000 0.056 0.000 0.831 144 A HN 0.409 nan 8.150 nan 0.000 0.462 145 I N -1.005 119.621 120.570 0.092 0.000 2.202 145 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 145 I C 2.664 178.825 176.117 0.073 0.000 1.091 145 I CA 1.778 63.134 61.300 0.093 0.000 1.368 145 I CB -0.677 37.421 38.000 0.164 0.000 1.058 145 I HN 0.324 nan 8.210 nan 0.000 0.410 146 T N 0.134 114.820 114.554 0.221 0.000 2.684 146 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 146 T C 1.516 176.253 174.700 0.062 0.000 1.036 146 T CA 1.666 63.900 62.100 0.224 0.000 1.148 146 T CB -0.364 68.678 68.868 0.291 0.000 0.863 146 T HN 0.295 nan 8.240 nan 0.000 0.436 147 D N 0.982 121.387 120.400 0.009 0.000 2.149 147 D HA -0.047 4.593 4.640 -0.000 0.000 0.198 147 D C 2.455 178.661 176.300 -0.157 0.000 0.990 147 D CA 1.007 54.976 54.000 -0.051 0.000 0.839 147 D CB -0.365 40.404 40.800 -0.052 0.000 0.948 147 D HN 0.285 nan 8.370 nan 0.000 0.460 148 S N -0.498 115.010 115.700 -0.320 0.000 2.371 148 S HA -0.049 4.420 4.470 -0.000 0.000 0.224 148 S C 1.149 175.295 174.600 -0.757 0.000 1.029 148 S CA 0.728 58.502 58.200 -0.709 0.000 0.978 148 S CB -0.010 62.460 63.200 -1.216 0.000 0.833 148 S HN 0.212 nan 8.310 nan 0.000 0.466 149 F N 0.568 120.494 119.950 -0.040 0.000 2.746 149 F HA 0.471 4.998 4.527 -0.000 0.000 0.320 149 F C 1.078 176.850 175.800 -0.047 0.000 1.097 149 F CA -0.162 57.801 58.000 -0.062 0.000 1.195 149 F CB 0.039 38.975 39.000 -0.107 0.000 1.056 149 F HN 0.227 nan 8.300 nan 0.000 0.562 150 G N 0.999 109.859 108.800 0.099 0.000 2.705 150 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 150 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 150 G C 0.568 175.537 174.900 0.116 0.000 1.285 150 G CA -0.579 44.577 45.100 0.092 0.000 0.800 150 G HN 0.202 nan 8.290 nan 0.000 0.611 151 K N 0.724 121.214 120.400 0.150 0.000 2.211 151 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 151 K C 2.742 179.469 176.600 0.211 0.000 1.047 151 K CA 1.473 57.908 56.287 0.248 0.000 0.935 151 K CB -0.227 32.382 32.500 0.183 0.000 0.728 151 K HN 0.789 nan 8.250 nan 0.000 0.452 152 G N 1.734 110.604 108.800 0.117 0.000 2.462 152 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 152 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 152 G C 1.396 176.316 174.900 0.033 0.000 1.121 152 G CA 0.219 45.369 45.100 0.083 0.000 0.758 152 G HN 0.252 nan 8.290 nan 0.000 0.559 153 I N -0.709 119.832 120.570 -0.049 0.000 2.335 153 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 153 I C 2.227 178.184 176.117 -0.266 0.000 1.129 153 I CA 1.126 62.298 61.300 -0.212 0.000 1.402 153 I CB -0.037 37.762 38.000 -0.334 0.000 1.069 153 I HN 0.395 nan 8.210 nan 0.000 0.424 154 W N 0.751 122.072 121.300 0.036 0.000 2.519 154 W HA -0.099 4.561 4.660 -0.000 0.000 0.266 154 W C 1.933 178.465 176.519 0.021 0.000 1.253 154 W CA 0.057 57.413 57.345 0.019 0.000 1.274 154 W CB -0.483 28.978 29.460 0.002 0.000 1.114 154 W HN 0.142 nan 8.180 nan 0.000 0.596 155 N N 0.494 119.306 118.700 0.186 0.000 2.571 155 N HA -0.066 4.674 4.740 -0.000 0.000 0.189 155 N C 0.938 176.497 175.510 0.081 0.000 1.154 155 N CA 0.929 54.052 53.050 0.121 0.000 0.907 155 N CB -0.115 38.425 38.487 0.089 0.000 0.977 155 N HN 0.094 nan 8.380 nan 0.000 0.449 156 K N -0.055 120.376 120.400 0.052 0.000 2.592 156 K HA 0.315 4.634 4.320 -0.000 0.000 0.203 156 K C -0.396 176.219 176.600 0.025 0.000 1.070 156 K CA -0.251 56.050 56.287 0.023 0.000 1.062 156 K CB 1.019 33.508 32.500 -0.018 0.000 0.814 156 K HN -0.022 nan 8.250 nan 0.000 0.502 157 A N 1.213 124.085 122.820 0.085 0.000 2.305 157 A HA 0.719 5.039 4.320 -0.000 0.000 0.322 157 A C -0.270 177.412 177.584 0.163 0.000 1.187 157 A CA -0.514 51.597 52.037 0.124 0.000 0.825 157 A CB 0.459 19.633 19.000 0.290 0.000 1.164 157 A HN 0.216 nan 8.150 nan 0.000 0.498 158 I N 2.548 123.212 120.570 0.157 0.000 2.433 158 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 158 I C -0.053 176.199 176.117 0.226 0.000 1.001 158 I CA -0.985 60.418 61.300 0.172 0.000 1.119 158 I CB 2.009 40.090 38.000 0.136 0.000 1.289 158 I HN 0.466 nan 8.210 nan 0.000 0.438 159 V N 5.373 125.433 119.914 0.244 0.000 2.432 159 V HA 0.812 4.932 4.120 -0.000 0.000 0.275 159 V C 0.012 176.229 176.094 0.205 0.000 1.043 159 V CA -0.066 62.402 62.300 0.280 0.000 0.925 159 V CB 1.206 33.207 31.823 0.297 0.000 0.985 159 V HN 0.828 nan 8.190 nan 0.000 0.466 160 A N 7.623 130.532 122.820 0.148 0.000 2.323 160 A HA 0.724 5.044 4.320 -0.000 0.000 0.305 160 A C -0.547 177.057 177.584 0.033 0.000 1.275 160 A CA -0.676 51.417 52.037 0.093 0.000 0.804 160 A CB 0.454 19.492 19.000 0.063 0.000 1.152 160 A HN 0.996 nan 8.150 nan 0.000 0.487 161 L N 3.615 124.871 121.223 0.056 0.000 2.283 161 L HA 0.332 4.672 4.340 -0.000 0.000 0.287 161 L C 1.302 178.138 176.870 -0.056 0.000 1.073 161 L CA -0.494 54.351 54.840 0.009 0.000 0.822 161 L CB 0.803 42.915 42.059 0.088 0.000 1.186 161 L HN 0.866 nan 8.230 nan 0.000 0.436 162 T N -1.125 113.389 114.554 -0.067 0.000 2.729 162 T HA 0.135 4.485 4.350 -0.000 0.000 0.298 162 T C 0.498 175.228 174.700 0.050 0.000 1.013 162 T CA -0.244 61.830 62.100 -0.043 0.000 0.957 162 T CB 0.225 69.125 68.868 0.054 0.000 1.130 162 T HN 0.739 nan 8.240 nan 0.000 0.526 163 H N -1.636 117.312 119.070 -0.203 0.000 2.692 163 H HA -0.096 4.460 4.556 -0.000 0.000 0.316 163 H C 1.081 176.329 175.328 -0.133 0.000 1.176 163 H CA 0.498 56.445 56.048 -0.168 0.000 1.142 163 H CB -1.876 27.773 29.762 -0.189 0.000 1.475 163 H HN 0.870 nan 8.280 nan 0.000 0.423 164 A N 0.063 122.848 122.820 -0.057 0.000 2.208 164 A HA -0.024 4.296 4.320 -0.000 0.000 0.209 164 A C 1.364 179.036 177.584 0.146 0.000 1.161 164 A CA 0.607 52.653 52.037 0.015 0.000 0.782 164 A CB 0.175 19.112 19.000 -0.105 0.000 0.816 164 A HN 0.526 nan 8.150 nan 0.000 0.477 165 Q N -0.237 119.610 119.800 0.079 0.000 2.472 165 Q HA 0.479 4.819 4.340 -0.000 0.000 0.227 165 Q C -1.497 174.633 176.000 0.217 0.000 1.156 165 Q CA -0.284 55.578 55.803 0.099 0.000 0.924 165 Q CB -0.121 28.629 28.738 0.020 0.000 1.354 165 Q HN 0.404 nan 8.270 nan 0.000 0.525 166 F N 1.120 121.111 119.950 0.067 0.000 2.622 166 F HA 0.373 4.900 4.527 -0.000 0.000 0.318 166 F C -1.654 174.179 175.800 0.056 0.000 1.135 166 F CA -0.593 57.425 58.000 0.030 0.000 1.015 166 F CB 1.616 40.601 39.000 -0.024 0.000 1.275 166 F HN 0.123 nan 8.300 nan 0.000 0.457 167 S N 6.933 122.218 115.700 -0.691 0.000 2.410 167 S HA 0.502 4.972 4.470 -0.000 0.000 0.304 167 S C -2.563 171.315 174.600 -1.203 0.000 1.095 167 S CA -1.154 56.627 58.200 -0.697 0.000 1.089 167 S CB 0.813 63.827 63.200 -0.311 0.000 0.968 167 S HN 0.382 nan 8.310 nan 0.000 0.480 168 P HA 0.249 nan 4.420 nan 0.000 0.269 168 P C -2.522 174.600 177.300 -0.297 0.000 1.209 168 P CA -1.071 61.565 63.100 -0.774 0.000 0.776 168 P CB -0.282 31.182 31.700 -0.393 0.000 0.876 169 P HA 0.161 nan 4.420 nan 0.000 0.276 169 P C -0.593 176.701 177.300 -0.010 0.000 1.252 169 P CA 0.017 63.089 63.100 -0.047 0.000 0.802 169 P CB 0.133 31.830 31.700 -0.004 0.000 1.035 170 D N -0.185 120.207 120.400 -0.013 0.000 2.751 170 D HA -0.142 4.498 4.640 -0.000 0.000 0.233 170 D C 0.886 177.188 176.300 0.003 0.000 1.149 170 D CA 1.831 55.829 54.000 -0.002 0.000 0.682 170 D CB -2.131 38.675 40.800 0.010 0.000 1.068 170 D HN 0.821 nan 8.370 nan 0.000 0.429 171 G N -0.462 108.330 108.800 -0.013 0.000 2.422 171 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.301 171 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.301 171 G C 0.214 175.125 174.900 0.018 0.000 0.981 171 G CA 0.342 45.438 45.100 -0.008 0.000 0.994 171 G HN 0.601 nan 8.290 nan 0.000 0.514 172 L N 0.944 122.188 121.223 0.034 0.000 2.410 172 L HA 0.526 4.866 4.340 -0.000 0.000 0.273 172 L C -1.607 175.317 176.870 0.091 0.000 1.144 172 L CA -2.165 52.724 54.840 0.083 0.000 0.863 172 L CB 0.354 42.504 42.059 0.152 0.000 1.140 172 L HN -0.049 nan 8.230 nan 0.000 0.463 173 P HA -0.081 nan 4.420 nan 0.000 0.262 173 P C 0.027 177.446 177.300 0.198 0.000 1.182 173 P CA 0.359 63.535 63.100 0.127 0.000 0.761 173 P CB 0.171 31.939 31.700 0.114 0.000 0.795 174 Y N 4.902 125.240 120.300 0.064 0.000 2.132 174 Y HA -0.380 4.170 4.550 -0.000 0.000 0.280 174 Y C 1.832 177.875 175.900 0.238 0.000 1.193 174 Y CA 2.703 60.865 58.100 0.104 0.000 1.157 174 Y CB -0.475 38.000 38.460 0.026 0.000 0.966 174 Y HN 0.484 nan 8.280 nan 0.000 0.511 175 D N -1.087 119.544 120.400 0.385 0.000 2.123 175 D HA -0.189 4.451 4.640 -0.000 0.000 0.200 175 D C 1.988 178.438 176.300 0.250 0.000 0.976 175 D CA 1.425 55.641 54.000 0.359 0.000 0.831 175 D CB -0.715 40.267 40.800 0.304 0.000 0.974 175 D HN 0.567 nan 8.370 nan 0.000 0.469 176 E N -0.816 119.496 120.200 0.187 0.000 2.085 176 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 176 E C 1.725 178.387 176.600 0.102 0.000 0.994 176 E CA 0.855 57.326 56.400 0.119 0.000 0.801 176 E CB -0.288 29.474 29.700 0.104 0.000 0.743 176 E HN 0.390 nan 8.360 nan 0.000 0.453 177 F N 0.627 120.603 119.950 0.043 0.000 2.069 177 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 177 F C 2.028 177.864 175.800 0.060 0.000 1.113 177 F CA 1.771 59.803 58.000 0.054 0.000 1.214 177 F CB -0.570 38.471 39.000 0.068 0.000 0.978 177 F HN 0.119 nan 8.300 nan 0.000 0.474 178 F N 0.495 120.507 119.950 0.103 0.000 2.095 178 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 178 F C 2.769 178.540 175.800 -0.049 0.000 1.104 178 F CA 1.755 59.765 58.000 0.016 0.000 1.232 178 F CB -1.396 37.581 39.000 -0.039 0.000 0.987 178 F HN 0.116 nan 8.300 nan 0.000 0.475 179 S N 0.157 115.725 115.700 -0.220 0.000 2.353 179 S HA -0.205 4.265 4.470 -0.000 0.000 0.222 179 S C 2.236 176.670 174.600 -0.277 0.000 1.035 179 S CA 1.538 59.552 58.200 -0.311 0.000 1.025 179 S CB -0.355 62.776 63.200 -0.115 0.000 0.902 179 S HN 0.352 nan 8.310 nan 0.000 0.440 180 K N 0.902 121.162 120.400 -0.235 0.000 2.057 180 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 180 K C 2.384 178.811 176.600 -0.288 0.000 1.050 180 K CA 1.313 57.456 56.287 -0.239 0.000 0.935 180 K CB -0.610 31.750 32.500 -0.235 0.000 0.715 180 K HN 0.422 nan 8.250 nan 0.000 0.439 181 R N 1.371 121.632 120.500 -0.398 0.000 2.080 181 R HA -0.095 4.245 4.340 -0.000 0.000 0.236 181 R C 2.262 178.439 176.300 -0.206 0.000 1.137 181 R CA 2.276 58.185 56.100 -0.318 0.000 0.943 181 R CB -0.555 29.558 30.300 -0.311 0.000 0.846 181 R HN 0.030 nan 8.270 nan 0.000 0.431 182 S N 0.508 116.051 115.700 -0.261 0.000 2.365 182 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 182 S C 1.742 176.235 174.600 -0.179 0.000 1.039 182 S CA 1.541 59.596 58.200 -0.242 0.000 1.033 182 S CB -0.430 62.491 63.200 -0.464 0.000 0.887 182 S HN 0.483 nan 8.310 nan 0.000 0.447 183 E N 1.007 121.091 120.200 -0.194 0.000 2.038 183 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 183 E C 2.249 178.778 176.600 -0.119 0.000 1.000 183 E CA 1.212 57.526 56.400 -0.143 0.000 0.803 183 E CB -0.237 29.381 29.700 -0.137 0.000 0.750 183 E HN 0.482 nan 8.360 nan 0.000 0.448 184 A N 1.128 123.875 122.820 -0.122 0.000 1.855 184 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 184 A C 2.156 179.689 177.584 -0.086 0.000 1.191 184 A CA 1.370 53.348 52.037 -0.099 0.000 0.613 184 A CB -0.802 18.139 19.000 -0.098 0.000 0.829 184 A HN 0.360 nan 8.150 nan 0.000 0.442 185 L N -0.025 121.152 121.223 -0.077 0.000 2.042 185 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 185 L C 2.273 179.101 176.870 -0.070 0.000 1.076 185 L CA 1.735 56.547 54.840 -0.047 0.000 0.749 185 L CB -0.602 41.455 42.059 -0.003 0.000 0.893 185 L HN 0.413 nan 8.230 nan 0.000 0.432 186 L N -0.694 120.481 121.223 -0.081 0.000 2.042 186 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 186 L C 2.673 179.464 176.870 -0.133 0.000 1.076 186 L CA 1.642 56.417 54.840 -0.107 0.000 0.749 186 L CB -0.663 41.342 42.059 -0.090 0.000 0.893 186 L HN 0.498 nan 8.230 nan 0.000 0.432 187 Q N 0.368 120.101 119.800 -0.112 0.000 2.014 187 Q HA -0.203 4.137 4.340 -0.000 0.000 0.207 187 Q C 1.970 177.893 176.000 -0.128 0.000 0.993 187 Q CA 2.586 58.323 55.803 -0.110 0.000 0.850 187 Q CB -0.991 27.694 28.738 -0.088 0.000 0.916 187 Q HN 0.234 nan 8.270 nan 0.000 0.417 188 V N 0.024 119.867 119.914 -0.119 0.000 2.407 188 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 188 V C 2.374 178.359 176.094 -0.181 0.000 1.055 188 V CA 1.525 63.752 62.300 -0.121 0.000 1.049 188 V CB -0.335 31.437 31.823 -0.085 0.000 0.662 188 V HN 0.372 nan 8.190 nan 0.000 0.455 189 V N 0.214 119.983 119.914 -0.242 0.000 2.358 189 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 189 V C 2.630 178.412 176.094 -0.520 0.000 1.047 189 V CA 2.249 64.295 62.300 -0.422 0.000 1.035 189 V CB -0.771 30.750 31.823 -0.504 0.000 0.658 189 V HN 0.511 nan 8.190 nan 0.000 0.452 190 R N -0.158 120.107 120.500 -0.392 0.000 2.073 190 R HA -0.097 4.243 4.340 -0.000 0.000 0.229 190 R C 2.485 178.625 176.300 -0.267 0.000 1.120 190 R CA 1.837 57.719 56.100 -0.362 0.000 0.967 190 R CB -0.653 29.501 30.300 -0.243 0.000 0.862 190 R HN 0.445 nan 8.270 nan 0.000 0.436 191 S N -0.288 115.293 115.700 -0.199 0.000 2.359 191 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 191 S C 1.864 176.382 174.600 -0.136 0.000 1.039 191 S CA 1.792 59.907 58.200 -0.142 0.000 1.042 191 S CB -0.548 62.584 63.200 -0.114 0.000 0.915 191 S HN 0.680 nan 8.310 nan 0.000 0.439 192 G N -0.082 108.624 108.800 -0.158 0.000 2.448 192 G HA2 0.116 4.076 3.960 -0.000 0.000 0.218 192 G HA3 0.116 4.076 3.960 -0.000 0.000 0.218 192 G C 1.337 176.163 174.900 -0.123 0.000 1.135 192 G CA 0.741 45.769 45.100 -0.121 0.000 0.784 192 G HN 0.615 nan 8.290 nan 0.000 0.543 193 A N -0.404 122.270 122.820 -0.243 0.000 2.206 193 A HA 0.435 4.755 4.320 -0.000 0.000 0.211 193 A C 1.693 179.209 177.584 -0.113 0.000 1.158 193 A CA 1.187 53.087 52.037 -0.228 0.000 0.761 193 A CB -0.268 18.285 19.000 -0.745 0.000 0.801 193 A HN 0.575 nan 8.150 nan 0.000 0.473 194 S N -1.527 114.107 115.700 -0.111 0.000 3.641 194 S HA -0.134 4.336 4.470 -0.000 0.000 0.346 194 S C 0.134 174.695 174.600 -0.064 0.000 1.074 194 S CA 0.628 58.788 58.200 -0.067 0.000 1.026 194 S CB -1.773 61.412 63.200 -0.025 0.000 0.908 194 S HN 0.524 nan 8.310 nan 0.000 0.479 195 L N 0.915 122.069 121.223 -0.115 0.000 2.395 195 L HA 0.342 4.682 4.340 -0.000 0.000 0.269 195 L C 0.754 177.580 176.870 -0.073 0.000 1.133 195 L CA -0.006 54.779 54.840 -0.093 0.000 0.812 195 L CB 0.691 42.658 42.059 -0.154 0.000 1.125 195 L HN 0.167 nan 8.230 nan 0.000 0.452 196 K N 4.826 125.200 120.400 -0.043 0.000 2.526 196 K HA 0.215 4.535 4.320 -0.000 0.000 0.214 196 K C -0.340 176.241 176.600 -0.031 0.000 1.088 196 K CA -0.530 55.737 56.287 -0.033 0.000 1.058 196 K CB 0.170 32.660 32.500 -0.017 0.000 1.653 196 K HN 0.428 nan 8.250 nan 0.000 0.521 202 S N -0.522 115.186 115.700 0.013 0.000 2.500 202 S HA 0.257 4.727 4.470 -0.000 0.000 0.174 202 S C 1.023 175.633 174.600 0.016 0.000 0.857 202 S CA 1.245 59.456 58.200 0.020 0.000 0.905 202 S CB 0.063 63.281 63.200 0.029 0.000 0.819 202 S HN 0.194 nan 8.310 nan 0.000 0.557 203 D N -0.218 120.195 120.400 0.022 0.000 2.266 203 D HA 0.392 5.032 4.640 -0.000 0.000 0.304 203 D C -0.441 175.895 176.300 0.059 0.000 1.080 203 D CA 0.022 54.044 54.000 0.037 0.000 0.850 203 D CB 0.708 41.527 40.800 0.032 0.000 1.515 203 D HN 0.328 nan 8.370 nan 0.000 0.531 204 I N 3.825 124.430 120.570 0.059 0.000 2.312 204 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 204 I C -2.216 173.957 176.117 0.094 0.000 1.008 204 I CA -1.702 59.656 61.300 0.096 0.000 1.226 204 I CB 1.568 39.635 38.000 0.112 0.000 1.371 204 I HN -0.245 nan 8.210 nan 0.000 0.468 205 P HA 0.177 nan 4.420 nan 0.000 0.274 205 P C -0.748 176.645 177.300 0.155 0.000 1.231 205 P CA -0.237 62.937 63.100 0.123 0.000 0.790 205 P CB 0.951 32.721 31.700 0.117 0.000 0.951 206 V N 2.865 122.889 119.914 0.183 0.000 2.448 206 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 206 V C 0.527 176.830 176.094 0.348 0.000 1.025 206 V CA -0.736 61.706 62.300 0.238 0.000 0.859 206 V CB 1.555 33.490 31.823 0.187 0.000 0.988 206 V HN 0.477 nan 8.190 nan 0.000 0.431 207 V N 3.420 123.517 119.914 0.305 0.000 2.881 207 V HA 0.727 4.847 4.120 -0.000 0.000 0.316 207 V C -0.587 175.628 176.094 0.202 0.000 1.070 207 V CA -0.919 61.567 62.300 0.309 0.000 0.976 207 V CB 2.063 34.057 31.823 0.284 0.000 1.038 207 V HN 0.655 nan 8.190 nan 0.000 0.446 208 L N 2.863 124.134 121.223 0.080 0.000 2.317 208 L HA 0.655 4.995 4.340 -0.000 0.000 0.281 208 L C -0.681 176.075 176.870 -0.189 0.000 1.024 208 L CA -0.427 54.349 54.840 -0.107 0.000 0.810 208 L CB 1.813 43.695 42.059 -0.295 0.000 1.240 208 L HN 0.606 nan 8.230 nan 0.000 0.427 209 I N 2.356 122.698 120.570 -0.380 0.000 2.689 209 I HA 0.389 4.559 4.170 -0.000 0.000 0.299 209 I C -0.874 174.720 176.117 -0.871 0.000 1.059 209 I CA -0.502 60.261 61.300 -0.895 0.000 1.055 209 I CB 2.447 40.071 38.000 -0.627 0.000 1.243 209 I HN 0.454 nan 8.210 nan 0.000 0.425 210 E N 4.090 123.496 120.200 -1.323 0.000 2.361 210 E HA 0.348 4.698 4.350 -0.000 0.000 0.270 210 E C -0.830 175.547 176.600 -0.371 0.000 0.911 210 E CA -0.290 55.739 56.400 -0.618 0.000 0.818 210 E CB 0.732 30.220 29.700 -0.353 0.000 1.332 210 E HN 0.438 nan 8.360 nan 0.000 0.402 211 N N 1.625 120.181 118.700 -0.239 0.000 2.402 211 N HA -0.019 4.721 4.740 -0.000 0.000 0.174 211 N C 0.116 175.634 175.510 0.013 0.000 1.027 211 N CA 0.182 53.211 53.050 -0.034 0.000 0.891 211 N CB 0.157 38.599 38.487 -0.075 0.000 1.016 211 N HN 0.415 nan 8.380 nan 0.000 0.439 212 S N 0.320 115.976 115.700 -0.073 0.000 2.810 212 S HA -0.041 4.429 4.470 -0.000 0.000 0.329 212 S C 1.674 176.289 174.600 0.026 0.000 1.231 212 S CA 0.203 58.376 58.200 -0.045 0.000 1.042 212 S CB 0.301 63.456 63.200 -0.075 0.000 0.756 212 S HN 0.442 nan 8.310 nan 0.000 0.504 213 G N 5.038 113.855 108.800 0.028 0.000 2.475 213 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 213 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 213 G C 1.258 176.180 174.900 0.037 0.000 1.125 213 G CA 0.413 45.540 45.100 0.044 0.000 0.755 213 G HN 0.641 nan 8.290 nan 0.000 0.565 214 R N -0.103 120.408 120.500 0.019 0.000 2.547 214 R HA 0.169 4.509 4.340 -0.000 0.000 0.258 214 R C 0.377 176.688 176.300 0.019 0.000 1.115 214 R CA -0.959 55.151 56.100 0.016 0.000 1.152 214 R CB -1.606 28.698 30.300 0.006 0.000 1.221 214 R HN 0.326 nan 8.270 nan 0.000 0.539 215 C N 1.635 120.959 119.300 0.039 0.000 2.657 215 C HA 0.157 4.617 4.460 -0.000 0.000 0.420 215 C C 0.526 175.542 174.990 0.043 0.000 1.323 215 C CA -0.841 58.209 59.018 0.053 0.000 1.894 215 C CB -0.264 27.551 27.740 0.125 0.000 2.681 215 C HN 0.480 nan 8.230 nan 0.000 0.613 216 N N 3.310 122.027 118.700 0.028 0.000 2.415 216 N HA 0.279 5.019 4.740 -0.000 0.000 0.248 216 N C -0.635 174.887 175.510 0.020 0.000 1.271 216 N CA 0.449 53.506 53.050 0.012 0.000 0.913 216 N CB 0.405 38.885 38.487 -0.011 0.000 1.129 216 N HN 0.649 nan 8.380 nan 0.000 0.444 217 K N 0.448 120.850 120.400 0.004 0.000 2.375 217 K HA 0.292 4.612 4.320 -0.000 0.000 0.249 217 K C -0.208 176.383 176.600 -0.015 0.000 0.942 217 K CA -0.876 55.409 56.287 -0.003 0.000 0.806 217 K CB 1.348 33.846 32.500 -0.003 0.000 1.227 217 K HN 0.615 nan 8.250 nan 0.000 0.430 218 N N -0.322 118.364 118.700 -0.023 0.000 2.431 218 N HA 0.067 4.807 4.740 -0.000 0.000 0.289 218 N C 0.153 175.649 175.510 -0.023 0.000 1.277 218 N CA -0.157 52.878 53.050 -0.026 0.000 0.972 218 N CB 0.172 38.640 38.487 -0.031 0.000 1.143 218 N HN 0.402 nan 8.380 nan 0.000 0.578 219 D N -1.395 118.991 120.400 -0.022 0.000 2.178 219 D HA -0.040 4.600 4.640 -0.000 0.000 0.201 219 D C 0.604 176.892 176.300 -0.020 0.000 0.980 219 D CA 1.211 55.199 54.000 -0.019 0.000 0.842 219 D CB -0.180 40.609 40.800 -0.018 0.000 0.948 219 D HN 0.539 nan 8.370 nan 0.000 0.472 220 S N -0.089 115.596 115.700 -0.025 0.000 2.634 220 S HA 0.030 4.500 4.470 -0.000 0.000 0.221 220 S C 0.193 174.776 174.600 -0.027 0.000 0.952 220 S CA 0.102 58.286 58.200 -0.026 0.000 0.930 220 S CB 0.302 63.483 63.200 -0.032 0.000 0.780 220 S HN 0.153 nan 8.310 nan 0.000 0.498 221 D N 1.568 121.953 120.400 -0.025 0.000 2.981 221 D HA -0.156 4.484 4.640 -0.000 0.000 0.223 221 D C -0.456 175.824 176.300 -0.034 0.000 1.151 221 D CA 0.697 54.685 54.000 -0.021 0.000 0.827 221 D CB -1.227 39.566 40.800 -0.011 0.000 1.101 221 D HN 0.591 nan 8.370 nan 0.000 0.426 222 E N 0.422 120.590 120.200 -0.054 0.000 2.277 222 E HA 0.250 4.600 4.350 -0.000 0.000 0.274 222 E C 0.219 176.771 176.600 -0.081 0.000 1.022 222 E CA -0.764 55.578 56.400 -0.096 0.000 0.853 222 E CB 0.867 30.495 29.700 -0.121 0.000 1.086 222 E HN 0.112 nan 8.360 nan 0.000 0.397 223 K N 1.842 122.170 120.400 -0.119 0.000 2.412 223 K HA 0.096 4.416 4.320 -0.000 0.000 0.284 223 K C -0.212 176.395 176.600 0.010 0.000 1.046 223 K CA -0.083 56.185 56.287 -0.031 0.000 0.999 223 K CB 0.205 32.696 32.500 -0.015 0.000 0.941 223 K HN 0.263 nan 8.250 nan 0.000 0.474 224 V N 1.751 121.704 119.914 0.066 0.000 2.769 224 V HA 0.468 4.588 4.120 -0.000 0.000 0.312 224 V C 0.151 176.296 176.094 0.085 0.000 1.058 224 V CA -1.314 61.024 62.300 0.064 0.000 0.952 224 V CB 1.165 32.984 31.823 -0.007 0.000 1.019 224 V HN 0.511 nan 8.190 nan 0.000 0.445 225 L N 2.715 123.967 121.223 0.049 0.000 2.456 225 L HA 0.384 4.724 4.340 -0.000 0.000 0.257 225 L C -1.428 175.326 176.870 -0.193 0.000 1.162 225 L CA -1.566 53.237 54.840 -0.062 0.000 0.808 225 L CB 0.671 42.689 42.059 -0.069 0.000 1.136 225 L HN 0.392 nan 8.230 nan 0.000 0.466 226 P HA -0.147 nan 4.420 nan 0.000 0.220 226 P C 0.582 177.619 177.300 -0.438 0.000 1.144 226 P CA 1.085 63.892 63.100 -0.488 0.000 0.800 226 P CB -0.085 31.074 31.700 -0.902 0.000 0.772 227 N N -1.349 117.106 118.700 -0.408 0.000 2.398 227 N HA 0.061 4.801 4.740 -0.000 0.000 0.188 227 N C 1.270 176.714 175.510 -0.110 0.000 1.122 227 N CA 0.805 53.737 53.050 -0.195 0.000 0.866 227 N CB -1.005 37.440 38.487 -0.069 0.000 0.970 227 N HN 0.161 nan 8.380 nan 0.000 0.462 228 G N -0.089 108.642 108.800 -0.116 0.000 2.176 228 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 228 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 228 G C -0.151 174.719 174.900 -0.050 0.000 0.979 228 G CA 0.221 45.279 45.100 -0.070 0.000 0.641 228 G HN 0.398 nan 8.290 nan 0.000 0.530 229 I N 1.784 122.320 120.570 -0.056 0.000 2.529 229 I HA 0.490 4.660 4.170 -0.000 0.000 0.284 229 I C 1.181 177.298 176.117 0.000 0.000 1.082 229 I CA 0.042 61.314 61.300 -0.046 0.000 1.406 229 I CB 1.451 39.380 38.000 -0.118 0.000 1.405 229 I HN 0.297 nan 8.210 nan 0.000 0.548 230 A N 8.331 131.144 122.820 -0.012 0.000 2.438 230 A HA 0.046 4.366 4.320 -0.000 0.000 0.280 230 A C 1.008 178.588 177.584 -0.006 0.000 1.160 230 A CA -0.447 51.561 52.037 -0.048 0.000 0.821 230 A CB -0.205 18.732 19.000 -0.105 0.000 1.101 230 A HN 1.016 nan 8.150 nan 0.000 0.515 231 W N 3.824 125.101 121.300 -0.038 0.000 2.409 231 W HA -0.146 4.514 4.660 -0.000 0.000 0.299 231 W C 0.964 177.493 176.519 0.016 0.000 1.203 231 W CA 1.080 58.427 57.345 0.004 0.000 1.298 231 W CB -0.865 28.585 29.460 -0.017 0.000 1.127 231 W HN 0.578 nan 8.180 nan 0.000 0.528 232 I N 2.165 122.185 120.570 -0.916 0.000 2.091 232 I HA -0.282 3.887 4.170 -0.000 0.000 0.239 232 I C -0.292 175.641 176.117 -0.306 0.000 1.061 232 I CA 2.003 62.811 61.300 -0.820 0.000 1.317 232 I CB -2.217 35.080 38.000 -1.172 0.000 1.031 232 I HN -0.137 nan 8.210 nan 0.000 0.401 233 P HA -0.226 nan 4.420 nan 0.000 0.215 233 P C 1.683 178.964 177.300 -0.032 0.000 1.157 233 P CA 1.631 64.650 63.100 -0.134 0.000 0.874 233 P CB -0.318 31.314 31.700 -0.113 0.000 0.790 234 H N -0.589 118.458 119.070 -0.038 0.000 2.387 234 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 234 H C 1.811 177.181 175.328 0.070 0.000 1.099 234 H CA 1.196 57.264 56.048 0.034 0.000 1.315 234 H CB -0.452 29.357 29.762 0.079 0.000 1.380 234 H HN -0.047 nan 8.280 nan 0.000 0.513 235 L N 0.666 121.947 121.223 0.098 0.000 2.005 235 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 235 L C 2.519 179.400 176.870 0.019 0.000 1.072 235 L CA 1.272 56.176 54.840 0.107 0.000 0.744 235 L CB -0.917 41.286 42.059 0.240 0.000 0.895 235 L HN 0.072 nan 8.230 nan 0.000 0.433 236 V N -0.371 119.542 119.914 -0.001 0.000 2.759 236 V HA -0.248 3.872 4.120 -0.000 0.000 0.256 236 V C 2.498 178.568 176.094 -0.040 0.000 1.080 236 V CA 1.625 63.927 62.300 0.003 0.000 1.101 236 V CB -0.617 31.201 31.823 -0.008 0.000 0.698 236 V HN 0.631 nan 8.190 nan 0.000 0.477 237 Q N 0.195 119.946 119.800 -0.082 0.000 2.049 237 Q HA -0.167 4.173 4.340 -0.000 0.000 0.198 237 Q C 2.268 178.205 176.000 -0.104 0.000 0.971 237 Q CA 2.186 57.928 55.803 -0.101 0.000 0.833 237 Q CB -0.191 28.471 28.738 -0.127 0.000 0.896 237 Q HN 0.637 nan 8.270 nan 0.000 0.434 238 T N 1.380 115.839 114.554 -0.158 0.000 2.684 238 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 238 T C 1.782 176.471 174.700 -0.019 0.000 1.036 238 T CA 1.604 63.646 62.100 -0.098 0.000 1.148 238 T CB -0.354 68.456 68.868 -0.097 0.000 0.863 238 T HN 0.282 nan 8.240 nan 0.000 0.436 239 I N 1.292 121.864 120.570 0.004 0.000 2.145 239 I HA -0.261 3.909 4.170 -0.000 0.000 0.244 239 I C 2.768 178.898 176.117 0.021 0.000 1.075 239 I CA 1.408 62.728 61.300 0.034 0.000 1.332 239 I CB -0.868 37.169 38.000 0.061 0.000 1.033 239 I HN 0.266 nan 8.210 nan 0.000 0.410 240 T N -0.015 114.535 114.554 -0.008 0.000 2.708 240 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 240 T C 1.761 176.461 174.700 -0.001 0.000 1.037 240 T CA 1.502 63.592 62.100 -0.016 0.000 1.146 240 T CB -0.258 68.583 68.868 -0.045 0.000 0.865 240 T HN 0.430 nan 8.240 nan 0.000 0.435 241 E N 0.281 120.477 120.200 -0.006 0.000 2.110 241 E HA -0.077 4.272 4.350 -0.000 0.000 0.193 241 E C 2.339 178.952 176.600 0.020 0.000 0.988 241 E CA 0.777 57.180 56.400 0.005 0.000 0.804 241 E CB -0.165 29.535 29.700 -0.000 0.000 0.745 241 E HN 0.237 nan 8.360 nan 0.000 0.458 242 V N 1.439 121.369 119.914 0.026 0.000 2.244 242 V HA -0.269 3.851 4.120 -0.000 0.000 0.244 242 V C 2.384 178.502 176.094 0.039 0.000 1.042 242 V CA 1.843 64.166 62.300 0.038 0.000 1.006 242 V CB -0.825 31.026 31.823 0.047 0.000 0.641 242 V HN 0.329 nan 8.190 nan 0.000 0.446 243 A N -0.532 122.314 122.820 0.044 0.000 1.997 243 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 243 A C 1.965 179.577 177.584 0.047 0.000 1.172 243 A CA 2.040 54.110 52.037 0.055 0.000 0.645 243 A CB -0.553 18.493 19.000 0.076 0.000 0.813 243 A HN 0.552 nan 8.150 nan 0.000 0.454 244 L N 0.223 121.467 121.223 0.035 0.000 2.818 244 L HA 0.109 4.449 4.340 -0.000 0.000 0.243 244 L C 0.753 177.640 176.870 0.027 0.000 1.185 244 L CA -0.468 54.390 54.840 0.030 0.000 0.988 244 L CB -0.417 41.655 42.059 0.023 0.000 1.292 244 L HN 0.535 nan 8.230 nan 0.000 0.519 245 N N -0.251 118.467 118.700 0.031 0.000 2.290 245 N HA -0.074 4.666 4.740 -0.000 0.000 0.269 245 N C 0.749 176.277 175.510 0.030 0.000 1.295 245 N CA 0.001 53.070 53.050 0.031 0.000 0.932 245 N CB 0.517 39.026 38.487 0.037 0.000 1.128 245 N HN -0.223 nan 8.380 nan 0.000 0.532 246 K N -1.324 119.094 120.400 0.030 0.000 2.418 246 K HA 0.252 4.572 4.320 -0.000 0.000 0.195 246 K C -0.207 176.410 176.600 0.029 0.000 1.035 246 K CA 0.185 56.488 56.287 0.027 0.000 1.003 246 K CB 0.091 32.607 32.500 0.026 0.000 0.793 246 K HN 0.450 nan 8.250 nan 0.000 0.494 247 S N 0.464 116.183 115.700 0.033 0.000 2.681 247 S HA 0.208 4.678 4.470 -0.000 0.000 0.299 247 S C -0.753 173.866 174.600 0.032 0.000 1.113 247 S CA -0.964 57.256 58.200 0.035 0.000 1.013 247 S CB 1.329 64.554 63.200 0.042 0.000 1.076 247 S HN 0.276 nan 8.310 nan 0.000 0.534 248 E N 0.544 120.763 120.200 0.031 0.000 2.319 248 E HA 0.520 4.870 4.350 -0.000 0.000 0.268 248 E C -0.620 175.997 176.600 0.029 0.000 1.050 248 E CA -0.722 55.695 56.400 0.029 0.000 0.878 248 E CB 0.651 30.368 29.700 0.029 0.000 1.066 248 E HN 0.303 nan 8.360 nan 0.000 0.406 249 S N 1.253 116.969 115.700 0.027 0.000 2.589 249 S HA 0.173 4.643 4.470 -0.000 0.000 0.265 249 S C 0.258 174.881 174.600 0.039 0.000 1.342 249 S CA -0.490 57.724 58.200 0.024 0.000 1.005 249 S CB 0.286 63.501 63.200 0.026 0.000 0.909 249 S HN 0.389 nan 8.310 nan 0.000 0.555 250 I N 2.364 122.950 120.570 0.026 0.000 2.339 250 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 250 I C -0.492 175.683 176.117 0.095 0.000 0.994 250 I CA -0.463 60.863 61.300 0.044 0.000 1.191 250 I CB 0.555 38.539 38.000 -0.027 0.000 1.343 250 I HN 0.502 nan 8.210 nan 0.000 0.458 251 F N 7.734 127.674 119.950 -0.016 0.000 2.405 251 F HA 0.444 4.971 4.527 -0.000 0.000 0.355 251 F C -0.262 175.543 175.800 0.008 0.000 1.121 251 F CA -0.739 57.253 58.000 -0.013 0.000 1.112 251 F CB 1.131 40.127 39.000 -0.007 0.000 1.126 251 F HN 0.122 nan 8.300 nan 0.000 0.481 252 V N 7.263 126.828 119.914 -0.581 0.000 2.294 252 V HA 0.256 4.375 4.120 -0.000 0.000 0.272 252 V C -0.329 175.386 176.094 -0.631 0.000 1.027 252 V CA -0.627 61.427 62.300 -0.410 0.000 0.823 252 V CB 0.510 32.229 31.823 -0.173 0.000 1.030 252 V HN 0.767 nan 8.190 nan 0.000 0.457 253 D N 4.552 124.641 120.400 -0.520 0.000 2.467 253 D HA 0.273 4.913 4.640 -0.000 0.000 0.245 253 D C 1.135 177.348 176.300 -0.145 0.000 1.038 253 D CA -0.818 52.957 54.000 -0.375 0.000 1.038 253 D CB 1.651 42.281 40.800 -0.284 0.000 1.278 253 D HN 0.349 nan 8.370 nan 0.000 0.564 254 K N 0.653 121.002 120.400 -0.085 0.000 2.127 254 K HA -0.308 4.012 4.320 -0.000 0.000 0.208 254 K C 1.351 177.935 176.600 -0.028 0.000 1.047 254 K CA 1.340 57.602 56.287 -0.042 0.000 0.927 254 K CB -0.611 31.876 32.500 -0.022 0.000 0.716 254 K HN 0.441 nan 8.250 nan 0.000 0.450 255 N N 0.778 119.469 118.700 -0.015 0.000 2.094 255 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 255 N C 1.828 177.334 175.510 -0.007 0.000 1.023 255 N CA 1.497 54.548 53.050 0.000 0.000 0.857 255 N CB -0.033 38.468 38.487 0.025 0.000 1.013 255 N HN 0.240 nan 8.380 nan 0.000 0.426 256 L N 0.923 122.136 121.223 -0.017 0.000 2.249 256 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 256 L C 2.062 178.910 176.870 -0.036 0.000 1.090 256 L CA 0.498 55.331 54.840 -0.011 0.000 0.802 256 L CB -0.344 41.723 42.059 0.013 0.000 0.947 256 L HN 0.081 nan 8.230 nan 0.000 0.453 257 I N -0.050 120.497 120.570 -0.038 0.000 2.087 257 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 257 I C 0.868 176.953 176.117 -0.053 0.000 1.054 257 I CA 1.040 62.311 61.300 -0.048 0.000 1.311 257 I CB -1.409 36.572 38.000 -0.032 0.000 1.024 257 I HN 0.258 nan 8.210 nan 0.000 0.402 258 D N 0.000 120.379 120.400 -0.036 0.000 6.856 258 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 258 D CA 0.000 53.982 54.000 -0.029 0.000 0.868 258 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 258 D HN 0.000 nan 8.370 nan 0.000 0.683