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 3ac9_1_A DATA FIRST_RESID 14 DATA SEQUENCE KQYIISEELI SEGKWVKLEK TTYMDPTGKT RTWESVKRTT RKEQTADGVA DATA SEQUENCE VIPVLQRTLH YECIVLVKQF RPPMGGYCIE FPAGLIDDGE TPEAAALREL DATA SEQUENCE EEETGYKGDI AECSPAVCMD PGLSNCTIHI VTVTINGDDA ENARPKPKPG DATA SEQUENCE DGEFVEVISL PKNDLLQRLD ALVAEEHLTV DARVYSYALA LKHAN 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.393 176.600 -0.344 0.000 0.988 14 K CA 0.000 56.156 56.287 -0.219 0.000 0.838 14 K CB 0.000 32.441 32.500 -0.098 0.000 1.064 15 Q N -0.062 119.415 119.800 -0.539 0.000 2.345 15 Q HA 0.520 4.860 4.340 -0.000 0.000 0.268 15 Q C -1.305 174.305 176.000 -0.650 0.000 1.054 15 Q CA -1.018 54.567 55.803 -0.363 0.000 0.835 15 Q CB 2.204 30.876 28.738 -0.110 0.000 1.339 15 Q HN 0.039 nan 8.270 nan 0.000 0.447 16 Y N 0.201 120.553 120.300 0.087 0.000 2.470 16 Y HA 0.323 4.873 4.550 -0.000 0.000 0.341 16 Y C -0.285 175.677 175.900 0.103 0.000 1.021 16 Y CA -1.175 56.963 58.100 0.064 0.000 1.025 16 Y CB 1.244 39.730 38.460 0.044 0.000 1.266 16 Y HN 0.454 nan 8.280 nan 0.000 0.448 17 I N 4.038 124.735 120.570 0.213 0.000 2.598 17 I HA -0.027 4.142 4.170 -0.000 0.000 0.284 17 I C 0.922 177.137 176.117 0.164 0.000 1.140 17 I CA 0.809 62.213 61.300 0.173 0.000 1.420 17 I CB 0.359 38.420 38.000 0.102 0.000 1.387 17 I HN 0.817 nan 8.210 nan 0.000 0.553 18 I N 4.226 124.888 120.570 0.153 0.000 2.810 18 I HA -0.046 4.124 4.170 -0.000 0.000 0.262 18 I C 0.732 176.896 176.117 0.078 0.000 1.131 18 I CA 0.620 61.981 61.300 0.101 0.000 1.453 18 I CB 0.254 38.303 38.000 0.083 0.000 1.161 18 I HN 0.766 nan 8.210 nan 0.000 0.444 19 S N -0.318 115.436 115.700 0.089 0.000 2.595 19 S HA 0.447 4.917 4.470 -0.000 0.000 0.270 19 S C -1.245 173.404 174.600 0.082 0.000 1.145 19 S CA -0.989 57.253 58.200 0.071 0.000 0.825 19 S CB 1.884 65.117 63.200 0.054 0.000 1.107 19 S HN 0.116 nan 8.310 nan 0.000 0.461 20 E N 0.526 120.766 120.200 0.066 0.000 2.283 20 E HA 0.352 4.702 4.350 -0.000 0.000 0.258 20 E C -1.443 175.190 176.600 0.054 0.000 0.893 20 E CA -0.427 56.014 56.400 0.068 0.000 0.798 20 E CB 2.124 31.861 29.700 0.063 0.000 1.242 20 E HN 0.662 nan 8.360 nan 0.000 0.414 21 E N 4.006 124.239 120.200 0.056 0.000 2.166 21 E HA 0.221 4.571 4.350 -0.000 0.000 0.275 21 E C -0.835 175.789 176.600 0.040 0.000 0.941 21 E CA -0.940 55.486 56.400 0.042 0.000 0.784 21 E CB 1.347 31.071 29.700 0.039 0.000 1.115 21 E HN 0.343 nan 8.360 nan 0.000 0.399 22 L N 5.360 126.602 121.223 0.031 0.000 2.499 22 L HA 0.062 4.402 4.340 -0.000 0.000 0.273 22 L C 0.465 177.350 176.870 0.025 0.000 1.195 22 L CA 0.780 55.637 54.840 0.028 0.000 0.882 22 L CB 0.408 42.479 42.059 0.020 0.000 1.133 22 L HN 0.765 nan 8.230 nan 0.000 0.483 23 I N 1.729 122.314 120.570 0.026 0.000 2.947 23 I HA 0.144 4.314 4.170 -0.000 0.000 0.263 23 I C 0.636 176.763 176.117 0.017 0.000 1.130 23 I CA 0.518 61.831 61.300 0.020 0.000 1.448 23 I CB 0.263 38.275 38.000 0.020 0.000 1.222 23 I HN 0.703 nan 8.210 nan 0.000 0.453 24 S N -0.208 115.503 115.700 0.019 0.000 2.565 24 S HA 0.426 4.896 4.470 -0.000 0.000 0.269 24 S C -1.398 173.215 174.600 0.020 0.000 1.153 24 S CA -0.631 57.580 58.200 0.017 0.000 0.835 24 S CB 2.026 65.236 63.200 0.017 0.000 1.122 24 S HN 0.211 nan 8.310 nan 0.000 0.462 25 E N 0.793 121.003 120.200 0.017 0.000 2.369 25 E HA 0.747 5.097 4.350 -0.000 0.000 0.270 25 E C -0.194 176.417 176.600 0.019 0.000 0.909 25 E CA -0.743 55.667 56.400 0.016 0.000 0.775 25 E CB 1.872 31.574 29.700 0.004 0.000 1.270 25 E HN 0.859 nan 8.360 nan 0.000 0.445 26 G N 1.095 109.909 108.800 0.023 0.000 3.135 26 G HA2 0.163 4.123 3.960 -0.000 0.000 0.278 26 G HA3 0.163 4.123 3.960 -0.000 0.000 0.278 26 G C -0.353 174.533 174.900 -0.024 0.000 1.302 26 G CA -0.430 44.688 45.100 0.031 0.000 0.880 26 G HN 0.501 nan 8.290 nan 0.000 0.574 27 K N -1.345 119.025 120.400 -0.049 0.000 2.361 27 K HA 0.120 4.439 4.320 -0.000 0.000 0.196 27 K C 0.572 176.875 176.600 -0.495 0.000 1.039 27 K CA 0.519 56.596 56.287 -0.350 0.000 1.001 27 K CB 0.074 32.212 32.500 -0.603 0.000 0.795 27 K HN 0.625 nan 8.250 nan 0.000 0.495 28 W N -0.079 121.227 121.300 0.010 0.000 2.926 28 W HA 0.207 4.867 4.660 -0.000 0.000 0.221 28 W C -0.372 176.153 176.519 0.011 0.000 1.030 28 W CA -0.121 57.230 57.345 0.011 0.000 1.330 28 W CB 0.856 30.322 29.460 0.010 0.000 0.787 28 W HN -0.331 nan 8.180 nan 0.000 0.736 29 V N 2.382 122.429 119.914 0.222 0.000 2.656 29 V HA 0.363 4.482 4.120 -0.000 0.000 0.307 29 V C -0.154 175.992 176.094 0.086 0.000 1.051 29 V CA -0.808 61.574 62.300 0.137 0.000 0.893 29 V CB 2.038 33.934 31.823 0.123 0.000 0.999 29 V HN -0.072 nan 8.190 nan 0.000 0.426 30 K N 3.636 124.075 120.400 0.065 0.000 2.371 30 K HA 0.827 5.147 4.320 -0.000 0.000 0.251 30 K C -1.604 175.024 176.600 0.047 0.000 0.934 30 K CA -0.892 55.424 56.287 0.048 0.000 0.798 30 K CB 2.741 35.263 32.500 0.037 0.000 1.204 30 K HN 0.446 nan 8.250 nan 0.000 0.427 31 L N 1.876 123.123 121.223 0.040 0.000 2.282 31 L HA 0.404 4.744 4.340 -0.000 0.000 0.288 31 L C -0.898 175.997 176.870 0.041 0.000 1.033 31 L CA 0.291 55.154 54.840 0.040 0.000 0.807 31 L CB 1.136 43.212 42.059 0.028 0.000 1.209 31 L HN 0.805 nan 8.230 nan 0.000 0.423 32 E N 3.482 123.714 120.200 0.054 0.000 2.320 32 E HA 0.406 4.755 4.350 -0.000 0.000 0.264 32 E C -1.366 175.279 176.600 0.074 0.000 0.923 32 E CA -1.093 55.343 56.400 0.060 0.000 0.796 32 E CB 2.401 32.140 29.700 0.066 0.000 1.262 32 E HN 0.385 nan 8.360 nan 0.000 0.428 33 K N 1.219 121.664 120.400 0.076 0.000 2.307 33 K HA 0.323 4.643 4.320 -0.000 0.000 0.263 33 K C -1.352 175.325 176.600 0.127 0.000 0.973 33 K CA -0.295 56.049 56.287 0.095 0.000 0.846 33 K CB 1.275 33.815 32.500 0.066 0.000 1.100 33 K HN 0.376 nan 8.250 nan 0.000 0.438 34 T N 2.861 117.532 114.554 0.194 0.000 2.758 34 T HA 0.224 4.574 4.350 -0.000 0.000 0.285 34 T C -0.559 174.312 174.700 0.285 0.000 0.981 34 T CA -0.487 61.744 62.100 0.218 0.000 0.965 34 T CB 1.383 70.382 68.868 0.219 0.000 0.927 34 T HN 0.453 nan 8.240 nan 0.000 0.448 35 T N 4.592 119.272 114.554 0.211 0.000 2.767 35 T HA 0.570 4.919 4.350 -0.000 0.000 0.288 35 T C -0.684 174.157 174.700 0.234 0.000 0.963 35 T CA -0.555 61.651 62.100 0.177 0.000 1.019 35 T CB 0.051 68.972 68.868 0.087 0.000 0.923 35 T HN 0.647 nan 8.240 nan 0.000 0.468 36 Y N 0.587 120.930 120.300 0.072 0.000 2.615 36 Y HA 0.745 5.295 4.550 -0.000 0.000 0.341 36 Y C -0.784 175.154 175.900 0.065 0.000 1.089 36 Y CA -1.774 56.363 58.100 0.062 0.000 1.049 36 Y CB 1.632 40.109 38.460 0.029 0.000 1.296 36 Y HN 0.481 nan 8.280 nan 0.000 0.470 37 M N 3.926 123.610 119.600 0.141 0.000 2.238 37 M HA 0.269 4.749 4.480 -0.000 0.000 0.350 37 M C -1.166 175.203 176.300 0.114 0.000 1.138 37 M CA -0.589 54.747 55.300 0.060 0.000 1.040 37 M CB 0.930 33.620 32.600 0.151 0.000 1.639 37 M HN 1.018 nan 8.290 nan 0.000 0.451 38 D N 5.383 125.794 120.400 0.019 0.000 2.451 38 D HA 0.355 4.994 4.640 -0.000 0.000 0.259 38 D C -2.352 173.985 176.300 0.063 0.000 1.201 38 D CA -1.766 52.281 54.000 0.079 0.000 1.028 38 D CB -0.140 40.691 40.800 0.051 0.000 1.095 38 D HN 0.275 nan 8.370 nan 0.000 0.539 39 P HA -0.116 nan 4.420 nan 0.000 0.219 39 P C 1.323 178.648 177.300 0.041 0.000 1.146 39 P CA 2.272 65.394 63.100 0.037 0.000 0.808 39 P CB -0.164 31.548 31.700 0.019 0.000 0.779 40 T N -5.063 109.511 114.554 0.033 0.000 2.904 40 T HA 0.147 4.497 4.350 -0.000 0.000 0.267 40 T C 1.623 176.340 174.700 0.028 0.000 1.059 40 T CA 1.356 63.471 62.100 0.026 0.000 1.137 40 T CB -0.757 68.121 68.868 0.018 0.000 0.879 40 T HN 0.229 nan 8.240 nan 0.000 0.467 41 G N 0.740 109.559 108.800 0.032 0.000 2.227 41 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.168 41 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.168 41 G C -0.081 174.824 174.900 0.008 0.000 1.006 41 G CA -0.038 45.080 45.100 0.030 0.000 0.684 41 G HN 0.787 nan 8.290 nan 0.000 0.489 42 K N 1.585 121.981 120.400 -0.008 0.000 2.322 42 K HA 0.489 4.809 4.320 -0.000 0.000 0.283 42 K C -0.018 176.534 176.600 -0.080 0.000 1.042 42 K CA -0.073 56.194 56.287 -0.034 0.000 0.958 42 K CB 0.377 32.859 32.500 -0.032 0.000 0.984 42 K HN 0.014 nan 8.250 nan 0.000 0.473 43 T N 4.375 118.878 114.554 -0.084 0.000 2.901 43 T HA 0.211 4.560 4.350 -0.000 0.000 0.301 43 T C -0.077 174.497 174.700 -0.210 0.000 1.012 43 T CA -0.016 62.002 62.100 -0.135 0.000 1.135 43 T CB 0.466 69.290 68.868 -0.073 0.000 0.936 43 T HN 0.568 nan 8.240 nan 0.000 0.539 44 R N 0.741 120.992 120.500 -0.416 0.000 2.905 44 R HA 0.733 5.073 4.340 -0.000 0.000 0.260 44 R C -0.543 175.583 176.300 -0.290 0.000 1.086 44 R CA -0.970 54.876 56.100 -0.422 0.000 0.978 44 R CB 1.899 31.811 30.300 -0.645 0.000 1.215 44 R HN 0.731 nan 8.270 nan 0.000 0.480 45 T N -2.761 111.805 114.554 0.020 0.000 2.896 45 T HA 0.569 4.919 4.350 -0.000 0.000 0.297 45 T C -1.247 173.741 174.700 0.479 0.000 1.108 45 T CA -0.796 61.441 62.100 0.229 0.000 1.004 45 T CB 2.280 71.215 68.868 0.111 0.000 1.159 45 T HN 0.574 nan 8.240 nan 0.000 0.499 46 W N 1.113 122.535 121.300 0.203 0.000 3.256 46 W HA 0.399 5.059 4.660 -0.000 0.000 0.324 46 W C -1.465 175.101 176.519 0.078 0.000 1.196 46 W CA -0.626 56.804 57.345 0.142 0.000 1.206 46 W CB 2.081 31.614 29.460 0.122 0.000 1.385 46 W HN 0.897 nan 8.180 nan 0.000 0.522 47 E N 2.666 122.764 120.200 -0.170 0.000 2.167 47 E HA 0.345 4.695 4.350 -0.000 0.000 0.284 47 E C -0.558 176.091 176.600 0.082 0.000 1.016 47 E CA -0.045 56.326 56.400 -0.049 0.000 0.817 47 E CB 1.596 31.215 29.700 -0.136 0.000 1.080 47 E HN 0.114 nan 8.360 nan 0.000 0.397 48 S N 1.682 117.487 115.700 0.174 0.000 2.513 48 S HA 0.419 4.889 4.470 -0.000 0.000 0.299 48 S C -0.349 174.319 174.600 0.113 0.000 1.087 48 S CA -0.842 57.483 58.200 0.208 0.000 1.012 48 S CB 1.780 65.108 63.200 0.213 0.000 1.044 48 S HN 0.205 nan 8.310 nan 0.000 0.485 49 V N 3.182 123.156 119.914 0.100 0.000 2.481 49 V HA 0.525 4.645 4.120 -0.000 0.000 0.286 49 V C -0.165 175.967 176.094 0.064 0.000 1.042 49 V CA -0.496 61.846 62.300 0.071 0.000 0.928 49 V CB 1.247 33.107 31.823 0.061 0.000 0.986 49 V HN 0.794 nan 8.190 nan 0.000 0.462 50 K N 3.803 124.238 120.400 0.058 0.000 2.502 50 K HA 0.601 4.920 4.320 -0.000 0.000 0.257 50 K C -0.938 175.699 176.600 0.062 0.000 0.938 50 K CA -1.013 55.306 56.287 0.053 0.000 0.819 50 K CB 2.877 35.405 32.500 0.046 0.000 1.333 50 K HN 0.482 nan 8.250 nan 0.000 0.434 51 R N 0.496 121.036 120.500 0.066 0.000 2.539 51 R HA 0.075 4.415 4.340 -0.000 0.000 0.275 51 R C 1.184 177.528 176.300 0.073 0.000 1.077 51 R CA 0.099 56.254 56.100 0.091 0.000 1.097 51 R CB 0.620 30.982 30.300 0.104 0.000 1.018 51 R HN 0.807 nan 8.270 nan 0.000 0.483 52 T N -3.122 111.476 114.554 0.074 0.000 3.081 52 T HA -0.095 4.255 4.350 -0.000 0.000 0.255 52 T C 1.748 176.460 174.700 0.019 0.000 1.113 52 T CA 0.960 63.075 62.100 0.025 0.000 1.082 52 T CB -0.041 68.815 68.868 -0.019 0.000 0.939 52 T HN 0.723 nan 8.240 nan 0.000 0.506 53 T N -0.225 114.368 114.554 0.065 0.000 2.809 53 T HA 0.062 4.412 4.350 -0.000 0.000 0.260 53 T C 1.241 175.974 174.700 0.056 0.000 1.039 53 T CA -0.100 62.043 62.100 0.072 0.000 1.141 53 T CB -0.406 68.562 68.868 0.166 0.000 0.869 53 T HN 0.392 nan 8.240 nan 0.000 0.437 54 R N 2.475 123.010 120.500 0.058 0.000 2.698 54 R HA 0.110 4.450 4.340 -0.000 0.000 0.266 54 R C 0.962 177.281 176.300 0.033 0.000 1.026 54 R CA 0.733 56.860 56.100 0.046 0.000 1.102 54 R CB 0.429 30.755 30.300 0.043 0.000 0.978 54 R HN 0.743 nan 8.270 nan 0.000 0.436 55 K N 1.826 122.244 120.400 0.030 0.000 2.834 55 K HA 0.124 4.443 4.320 -0.000 0.000 0.226 55 K C 0.912 177.526 176.600 0.024 0.000 1.764 55 K CA -0.659 55.642 56.287 0.022 0.000 1.093 55 K CB 0.050 32.560 32.500 0.016 0.000 2.090 55 K HN 0.332 nan 8.250 nan 0.000 0.450 56 E N 2.224 122.439 120.200 0.025 0.000 2.166 56 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 56 E C 0.357 176.977 176.600 0.033 0.000 0.967 56 E CA 0.499 56.914 56.400 0.024 0.000 0.840 56 E CB -0.194 29.517 29.700 0.019 0.000 0.795 56 E HN 0.440 nan 8.360 nan 0.000 0.470 57 Q N 1.166 120.990 119.800 0.040 0.000 2.427 57 Q HA -0.041 4.299 4.340 -0.000 0.000 0.310 57 Q C 0.625 176.672 176.000 0.078 0.000 1.167 57 Q CA 0.777 56.614 55.803 0.057 0.000 0.991 57 Q CB -0.514 28.262 28.738 0.064 0.000 1.287 57 Q HN -0.068 nan 8.270 nan 0.000 0.443 58 T N -0.522 114.109 114.554 0.128 0.000 3.035 58 T HA 0.266 4.616 4.350 -0.000 0.000 0.268 58 T C 0.509 175.293 174.700 0.139 0.000 1.109 58 T CA 0.926 63.137 62.100 0.185 0.000 1.119 58 T CB -0.005 69.081 68.868 0.364 0.000 0.900 58 T HN 0.766 nan 8.240 nan 0.000 0.503 59 A N 0.030 122.923 122.820 0.122 0.000 2.566 59 A HA 0.471 4.790 4.320 -0.000 0.000 0.290 59 A C -0.099 177.518 177.584 0.054 0.000 1.071 59 A CA -0.640 51.411 52.037 0.024 0.000 0.658 59 A CB 0.290 19.213 19.000 -0.128 0.000 1.285 59 A HN -0.014 nan 8.150 nan 0.000 0.427 60 D N -0.046 120.371 120.400 0.029 0.000 2.117 60 D HA 0.146 4.786 4.640 -0.000 0.000 0.197 60 D C 1.018 177.352 176.300 0.058 0.000 0.987 60 D CA 2.373 56.400 54.000 0.045 0.000 0.829 60 D CB 0.266 41.088 40.800 0.036 0.000 0.961 60 D HN 0.870 nan 8.370 nan 0.000 0.460 61 G N -0.661 108.174 108.800 0.058 0.000 2.634 61 G HA2 0.473 4.433 3.960 -0.000 0.000 0.309 61 G HA3 0.473 4.433 3.960 -0.000 0.000 0.309 61 G C -1.438 173.513 174.900 0.085 0.000 1.299 61 G CA -0.142 44.998 45.100 0.066 0.000 0.798 61 G HN 0.103 nan 8.290 nan 0.000 0.490 62 V N -3.060 116.895 119.914 0.069 0.000 2.962 62 V HA 0.961 5.081 4.120 -0.000 0.000 0.313 62 V C -0.076 176.045 176.094 0.045 0.000 1.099 62 V CA -0.592 61.749 62.300 0.068 0.000 0.971 62 V CB 1.295 33.152 31.823 0.056 0.000 1.028 62 V HN 1.986 nan 8.190 nan 0.000 0.430 63 A N 2.731 125.568 122.820 0.028 0.000 2.350 63 A HA 0.898 5.218 4.320 -0.000 0.000 0.324 63 A C -0.673 176.867 177.584 -0.074 0.000 1.118 63 A CA -0.739 51.314 52.037 0.027 0.000 0.783 63 A CB 1.780 20.826 19.000 0.077 0.000 1.236 63 A HN 1.406 nan 8.150 nan 0.000 0.457 64 V N 3.255 123.122 119.914 -0.078 0.000 2.417 64 V HA 0.336 4.456 4.120 -0.000 0.000 0.291 64 V C -0.197 175.689 176.094 -0.348 0.000 1.024 64 V CA -0.176 62.031 62.300 -0.156 0.000 0.861 64 V CB 1.323 33.114 31.823 -0.053 0.000 0.985 64 V HN 0.727 nan 8.190 nan 0.000 0.436 65 I N 7.441 127.709 120.570 -0.503 0.000 2.282 65 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 65 I C -2.447 173.502 176.117 -0.280 0.000 1.090 65 I CA -1.633 59.283 61.300 -0.641 0.000 1.231 65 I CB 1.507 38.987 38.000 -0.867 0.000 1.434 65 I HN 0.431 nan 8.210 nan 0.000 0.487 66 P HA 0.204 nan 4.420 nan 0.000 0.295 66 P C -0.459 176.788 177.300 -0.089 0.000 1.354 66 P CA -0.348 62.695 63.100 -0.095 0.000 0.814 66 P CB 1.219 32.891 31.700 -0.046 0.000 0.935 67 V N 5.611 125.474 119.914 -0.085 0.000 2.334 67 V HA 0.129 4.249 4.120 -0.000 0.000 0.267 67 V C 0.454 176.492 176.094 -0.093 0.000 1.040 67 V CA -0.605 61.661 62.300 -0.056 0.000 0.866 67 V CB 0.831 32.643 31.823 -0.019 0.000 1.019 67 V HN 0.400 nan 8.190 nan 0.000 0.468 68 L N 6.576 127.728 121.223 -0.118 0.000 2.325 68 L HA 0.361 4.701 4.340 -0.000 0.000 0.284 68 L C 0.166 176.985 176.870 -0.084 0.000 1.089 68 L CA 0.602 55.336 54.840 -0.177 0.000 0.836 68 L CB 0.548 42.460 42.059 -0.244 0.000 1.184 68 L HN 0.673 nan 8.230 nan 0.000 0.444 69 Q N 5.840 125.598 119.800 -0.070 0.000 2.333 69 Q HA 0.640 4.979 4.340 -0.000 0.000 0.265 69 Q C -0.857 175.138 176.000 -0.008 0.000 0.989 69 Q CA -0.566 55.226 55.803 -0.019 0.000 0.842 69 Q CB 1.947 30.678 28.738 -0.011 0.000 1.262 69 Q HN 0.563 nan 8.270 nan 0.000 0.451 70 R N 0.329 120.846 120.500 0.028 0.000 2.673 70 R HA 0.243 4.583 4.340 -0.000 0.000 0.281 70 R C 0.642 176.986 176.300 0.073 0.000 0.991 70 R CA -0.487 55.647 56.100 0.057 0.000 0.896 70 R CB 1.545 31.894 30.300 0.082 0.000 1.201 70 R HN 0.561 nan 8.270 nan 0.000 0.457 71 T N 1.123 115.710 114.554 0.054 0.000 2.833 71 T HA 0.006 4.356 4.350 -0.000 0.000 0.269 71 T C 1.032 175.722 174.700 -0.018 0.000 1.054 71 T CA 1.412 63.523 62.100 0.018 0.000 1.135 71 T CB 0.020 68.894 68.868 0.009 0.000 0.869 71 T HN 0.394 nan 8.240 nan 0.000 0.466 72 L N 0.395 121.613 121.223 -0.008 0.000 2.653 72 L HA 0.342 4.682 4.340 -0.000 0.000 0.231 72 L C 0.395 176.969 176.870 -0.494 0.000 1.153 72 L CA -0.062 54.653 54.840 -0.208 0.000 0.933 72 L CB -0.109 41.812 42.059 -0.230 0.000 1.175 72 L HN 0.321 nan 8.230 nan 0.000 0.473 73 H N -2.048 116.942 119.070 -0.133 0.000 2.980 73 H HA 0.311 4.867 4.556 -0.000 0.000 0.367 73 H C -0.965 174.273 175.328 -0.150 0.000 1.206 73 H CA -0.768 55.173 56.048 -0.179 0.000 1.126 73 H CB 1.563 31.283 29.762 -0.070 0.000 1.838 73 H HN -0.174 nan 8.280 nan 0.000 0.552 74 Y N 0.786 121.162 120.300 0.127 0.000 2.550 74 Y HA -0.027 4.523 4.550 -0.000 0.000 0.343 74 Y C 1.246 177.188 175.900 0.070 0.000 1.245 74 Y CA -0.062 58.081 58.100 0.072 0.000 1.462 74 Y CB 0.515 39.007 38.460 0.053 0.000 1.340 74 Y HN 0.408 nan 8.280 nan 0.000 0.604 75 E N 1.251 121.579 120.200 0.213 0.000 2.414 75 E HA 0.060 4.410 4.350 -0.000 0.000 0.263 75 E C -0.918 175.746 176.600 0.106 0.000 1.000 75 E CA -0.126 56.344 56.400 0.115 0.000 0.914 75 E CB 0.430 30.180 29.700 0.084 0.000 0.948 75 E HN 0.466 nan 8.360 nan 0.000 0.444 76 C N 3.300 122.634 119.300 0.057 0.000 2.562 76 C HA 0.512 4.972 4.460 -0.000 0.000 0.332 76 C C -0.175 174.835 174.990 0.033 0.000 1.201 76 C CA -0.860 58.186 59.018 0.047 0.000 1.803 76 C CB 0.651 28.404 27.740 0.022 0.000 2.328 76 C HN 0.581 nan 8.230 nan 0.000 0.500 77 I N 2.474 123.078 120.570 0.057 0.000 2.359 77 I HA 0.314 4.484 4.170 -0.000 0.000 0.294 77 I C -0.082 176.068 176.117 0.055 0.000 0.987 77 I CA -0.288 61.052 61.300 0.067 0.000 1.225 77 I CB 1.198 39.278 38.000 0.132 0.000 1.366 77 I HN 0.304 nan 8.210 nan 0.000 0.466 78 V N 7.574 127.514 119.914 0.043 0.000 2.406 78 V HA 0.390 4.509 4.120 -0.000 0.000 0.272 78 V C 0.379 176.541 176.094 0.113 0.000 1.043 78 V CA -0.348 61.995 62.300 0.072 0.000 0.915 78 V CB 1.129 32.988 31.823 0.060 0.000 0.988 78 V HN 0.458 nan 8.190 nan 0.000 0.466 79 L N 5.419 126.697 121.223 0.092 0.000 2.301 79 L HA 0.831 5.171 4.340 -0.000 0.000 0.264 79 L C -0.397 176.515 176.870 0.070 0.000 1.016 79 L CA -1.116 53.765 54.840 0.068 0.000 0.821 79 L CB 2.258 44.315 42.059 -0.005 0.000 1.346 79 L HN 0.528 nan 8.230 nan 0.000 0.429 80 V N -0.989 118.960 119.914 0.059 0.000 2.769 80 V HA 0.635 4.755 4.120 -0.000 0.000 0.312 80 V C -0.754 175.379 176.094 0.066 0.000 1.061 80 V CA -0.853 61.488 62.300 0.069 0.000 0.931 80 V CB 1.698 33.566 31.823 0.075 0.000 1.010 80 V HN 0.784 nan 8.190 nan 0.000 0.433 81 K N 3.507 123.966 120.400 0.098 0.000 2.323 81 K HA 0.730 5.050 4.320 -0.000 0.000 0.259 81 K C -0.745 175.984 176.600 0.215 0.000 0.947 81 K CA -0.442 55.931 56.287 0.144 0.000 0.819 81 K CB 1.667 34.252 32.500 0.142 0.000 1.109 81 K HN 1.078 nan 8.250 nan 0.000 0.429 82 Q N 3.351 123.283 119.800 0.219 0.000 2.482 82 Q HA 0.273 4.613 4.340 -0.000 0.000 0.286 82 Q C -1.420 174.567 176.000 -0.021 0.000 1.007 82 Q CA -0.993 54.918 55.803 0.181 0.000 0.801 82 Q CB 0.930 29.731 28.738 0.106 0.000 1.455 82 Q HN 0.520 nan 8.270 nan 0.000 0.398 83 F N 1.965 121.631 119.950 -0.473 0.000 2.495 83 F HA 0.355 4.882 4.527 -0.000 0.000 0.365 83 F C -0.439 175.171 175.800 -0.317 0.000 1.090 83 F CA -0.074 57.471 58.000 -0.759 0.000 1.235 83 F CB 0.687 39.155 39.000 -0.886 0.000 1.119 83 F HN 0.402 nan 8.300 nan 0.000 0.562 84 R N 7.910 127.854 120.500 -0.928 0.000 2.358 84 R HA 0.237 4.577 4.340 -0.000 0.000 0.309 84 R C -2.034 173.788 176.300 -0.796 0.000 1.026 84 R CA -2.124 53.609 56.100 -0.612 0.000 0.909 84 R CB 0.968 31.060 30.300 -0.347 0.000 1.153 84 R HN 0.403 nan 8.270 nan 0.000 0.515 85 P HA -0.160 nan 4.420 nan 0.000 0.217 85 P C -1.294 175.860 177.300 -0.244 0.000 1.162 85 P CA 1.571 64.483 63.100 -0.313 0.000 0.901 85 P CB -0.378 31.277 31.700 -0.075 0.000 0.793 86 P HA -0.084 nan 4.420 nan 0.000 0.219 86 P C 1.461 178.678 177.300 -0.137 0.000 1.146 86 P CA 1.444 64.468 63.100 -0.127 0.000 0.808 86 P CB -0.515 31.123 31.700 -0.103 0.000 0.779 87 M N -2.451 117.026 119.600 -0.204 0.000 2.541 87 M HA 0.214 4.694 4.480 -0.000 0.000 0.252 87 M C 1.218 177.405 176.300 -0.189 0.000 1.125 87 M CA 0.923 56.117 55.300 -0.176 0.000 1.091 87 M CB -1.396 31.094 32.600 -0.184 0.000 1.420 87 M HN 0.081 nan 8.290 nan 0.000 0.486 88 G N 1.554 110.182 108.800 -0.286 0.000 2.283 88 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.280 88 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.280 88 G C 0.400 175.213 174.900 -0.145 0.000 1.029 88 G CA 0.406 45.394 45.100 -0.187 0.000 0.840 88 G HN 0.759 nan 8.290 nan 0.000 0.505 89 G N -2.109 106.427 108.800 -0.441 0.000 2.489 89 G HA2 0.592 4.552 3.960 -0.000 0.000 0.305 89 G HA3 0.592 4.552 3.960 -0.000 0.000 0.305 89 G C -1.096 173.687 174.900 -0.195 0.000 1.311 89 G CA -0.876 44.178 45.100 -0.076 0.000 0.813 89 G HN 0.354 nan 8.290 nan 0.000 0.480 90 Y N -0.845 119.545 120.300 0.150 0.000 2.335 90 Y HA 0.603 5.153 4.550 -0.000 0.000 0.323 90 Y C 0.768 176.701 175.900 0.056 0.000 1.224 90 Y CA -0.412 57.778 58.100 0.150 0.000 1.241 90 Y CB 1.593 40.236 38.460 0.306 0.000 1.235 90 Y HN 0.538 nan 8.280 nan 0.000 0.492 91 C N 3.287 122.671 119.300 0.140 0.000 2.797 91 C HA 0.592 5.052 4.460 -0.000 0.000 0.306 91 C C -0.324 174.701 174.990 0.058 0.000 1.207 91 C CA -1.308 57.745 59.018 0.058 0.000 1.507 91 C CB 1.067 28.797 27.740 -0.017 0.000 2.028 91 C HN 0.625 nan 8.230 nan 0.000 0.475 92 I N 2.604 123.186 120.570 0.019 0.000 2.312 92 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 92 I C -0.079 175.995 176.117 -0.072 0.000 1.008 92 I CA 0.275 61.569 61.300 -0.009 0.000 1.226 92 I CB 0.764 38.754 38.000 -0.017 0.000 1.371 92 I HN 0.740 nan 8.210 nan 0.000 0.468 93 E N 4.883 125.035 120.200 -0.080 0.000 2.429 93 E HA 0.476 4.826 4.350 -0.000 0.000 0.276 93 E C -1.184 175.341 176.600 -0.126 0.000 0.953 93 E CA -0.903 55.412 56.400 -0.141 0.000 0.787 93 E CB 1.962 31.635 29.700 -0.045 0.000 1.307 93 E HN 0.228 nan 8.360 nan 0.000 0.458 94 F N 1.380 121.319 119.950 -0.018 0.000 2.553 94 F HA 0.134 4.660 4.527 -0.000 0.000 0.356 94 F C -1.699 174.092 175.800 -0.014 0.000 1.142 94 F CA -1.513 56.465 58.000 -0.036 0.000 1.322 94 F CB 0.064 39.024 39.000 -0.067 0.000 1.126 94 F HN 0.116 nan 8.300 nan 0.000 0.599 95 P HA 0.143 nan 4.420 nan 0.000 0.264 95 P C -1.044 176.317 177.300 0.103 0.000 1.183 95 P CA 0.306 63.475 63.100 0.115 0.000 0.763 95 P CB 0.629 32.384 31.700 0.093 0.000 0.807 96 A N 2.219 125.082 122.820 0.072 0.000 2.609 96 A HA 0.889 5.208 4.320 -0.000 0.000 0.291 96 A C -0.650 176.956 177.584 0.037 0.000 1.096 96 A CA -0.091 51.981 52.037 0.058 0.000 0.684 96 A CB 1.803 20.845 19.000 0.069 0.000 1.282 96 A HN 0.655 nan 8.150 nan 0.000 0.412 97 G N -0.521 108.299 108.800 0.034 0.000 2.489 97 G HA2 0.554 4.513 3.960 -0.000 0.000 0.291 97 G HA3 0.554 4.513 3.960 -0.000 0.000 0.291 97 G C -1.133 173.788 174.900 0.035 0.000 1.487 97 G CA -0.834 44.282 45.100 0.027 0.000 0.795 97 G HN 0.839 nan 8.290 nan 0.000 0.513 98 L N 0.283 121.528 121.223 0.037 0.000 2.483 98 L HA 0.333 4.672 4.340 -0.000 0.000 0.275 98 L C 0.408 177.308 176.870 0.050 0.000 1.220 98 L CA -0.145 54.725 54.840 0.051 0.000 0.833 98 L CB 0.469 42.567 42.059 0.066 0.000 1.102 98 L HN 0.324 nan 8.230 nan 0.000 0.490 99 I N 0.912 121.515 120.570 0.056 0.000 2.440 99 I HA 0.174 4.344 4.170 -0.000 0.000 0.294 99 I C 0.010 176.154 176.117 0.044 0.000 0.995 99 I CA -0.571 60.757 61.300 0.048 0.000 1.306 99 I CB 1.174 39.208 38.000 0.055 0.000 1.407 99 I HN 0.530 nan 8.210 nan 0.000 0.501 100 D N 3.496 123.916 120.400 0.034 0.000 2.451 100 D HA 0.176 4.816 4.640 -0.000 0.000 0.259 100 D C -0.589 175.726 176.300 0.025 0.000 1.201 100 D CA -0.247 53.772 54.000 0.031 0.000 1.028 100 D CB 0.636 41.452 40.800 0.026 0.000 1.095 100 D HN 0.346 nan 8.370 nan 0.000 0.539 101 D N -0.760 119.653 120.400 0.022 0.000 2.348 101 D HA 0.346 4.986 4.640 -0.000 0.000 0.253 101 D C 1.344 177.651 176.300 0.011 0.000 1.161 101 D CA 0.371 54.381 54.000 0.017 0.000 0.876 101 D CB 1.140 41.949 40.800 0.015 0.000 1.160 101 D HN 0.584 nan 8.370 nan 0.000 0.459 102 G N 2.787 111.593 108.800 0.009 0.000 2.212 102 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.266 102 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.266 102 G C 0.446 175.345 174.900 -0.001 0.000 0.978 102 G CA 0.440 45.542 45.100 0.004 0.000 0.632 102 G HN 0.584 nan 8.290 nan 0.000 0.537 103 E N 1.927 122.128 120.200 0.002 0.000 2.259 103 E HA 0.463 4.813 4.350 -0.000 0.000 0.281 103 E C 1.097 177.689 176.600 -0.014 0.000 1.037 103 E CA 0.186 56.584 56.400 -0.004 0.000 0.854 103 E CB 0.410 30.112 29.700 0.004 0.000 1.051 103 E HN 0.400 nan 8.360 nan 0.000 0.409 104 T N 2.053 116.590 114.554 -0.029 0.000 2.899 104 T HA 0.171 4.521 4.350 -0.000 0.000 0.295 104 T C -1.880 172.775 174.700 -0.074 0.000 1.033 104 T CA -1.548 60.517 62.100 -0.059 0.000 1.084 104 T CB 1.175 70.006 68.868 -0.062 0.000 0.979 104 T HN 0.275 nan 8.240 nan 0.000 0.532 105 P HA -0.110 nan 4.420 nan 0.000 0.215 105 P C 1.316 178.560 177.300 -0.093 0.000 1.157 105 P CA 1.174 64.183 63.100 -0.152 0.000 0.874 105 P CB 0.039 31.477 31.700 -0.437 0.000 0.790 106 E N -0.465 119.674 120.200 -0.101 0.000 2.085 106 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 106 E C 2.129 178.705 176.600 -0.040 0.000 0.994 106 E CA 1.695 58.057 56.400 -0.064 0.000 0.801 106 E CB -1.028 28.636 29.700 -0.060 0.000 0.743 106 E HN 0.182 nan 8.360 nan 0.000 0.453 107 A N 0.852 123.651 122.820 -0.037 0.000 1.897 107 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 107 A C 2.366 179.942 177.584 -0.012 0.000 1.181 107 A CA 1.524 53.549 52.037 -0.021 0.000 0.620 107 A CB -0.802 18.187 19.000 -0.019 0.000 0.821 107 A HN 0.282 nan 8.150 nan 0.000 0.443 108 A N 0.081 122.894 122.820 -0.012 0.000 1.908 108 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 108 A C 2.498 180.084 177.584 0.003 0.000 1.181 108 A CA 2.261 54.299 52.037 0.001 0.000 0.627 108 A CB -1.027 17.979 19.000 0.010 0.000 0.818 108 A HN 1.041 nan 8.150 nan 0.000 0.445 109 A N -0.337 122.480 122.820 -0.006 0.000 1.877 109 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 109 A C 2.193 179.776 177.584 -0.002 0.000 1.186 109 A CA 1.497 53.531 52.037 -0.007 0.000 0.620 109 A CB -0.612 18.375 19.000 -0.022 0.000 0.822 109 A HN 0.473 nan 8.150 nan 0.000 0.443 110 L N -1.024 120.195 121.223 -0.005 0.000 2.046 110 L HA -0.188 4.151 4.340 -0.000 0.000 0.208 110 L C 2.841 179.717 176.870 0.011 0.000 1.077 110 L CA 1.828 56.669 54.840 0.002 0.000 0.747 110 L CB -0.488 41.570 42.059 -0.002 0.000 0.896 110 L HN 0.518 nan 8.230 nan 0.000 0.432 111 R N 0.452 120.956 120.500 0.008 0.000 2.070 111 R HA -0.234 4.106 4.340 -0.000 0.000 0.233 111 R C 2.226 178.534 176.300 0.014 0.000 1.137 111 R CA 1.850 57.956 56.100 0.009 0.000 0.945 111 R CB -0.151 30.152 30.300 0.007 0.000 0.845 111 R HN 0.140 nan 8.270 nan 0.000 0.430 112 E N 0.655 120.864 120.200 0.015 0.000 2.085 112 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 112 E C 1.855 178.472 176.600 0.029 0.000 0.994 112 E CA 1.245 57.657 56.400 0.020 0.000 0.801 112 E CB -0.313 29.400 29.700 0.022 0.000 0.743 112 E HN 0.327 nan 8.360 nan 0.000 0.453 113 L N 0.957 122.200 121.223 0.034 0.000 2.017 113 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 113 L C 2.242 179.150 176.870 0.063 0.000 1.073 113 L CA 2.295 57.168 54.840 0.056 0.000 0.745 113 L CB -0.690 41.403 42.059 0.056 0.000 0.894 113 L HN 0.253 nan 8.230 nan 0.000 0.432 114 E N -0.623 119.604 120.200 0.045 0.000 2.051 114 E HA -0.245 4.104 4.350 -0.000 0.000 0.192 114 E C 1.996 178.600 176.600 0.006 0.000 0.991 114 E CA 1.472 57.891 56.400 0.031 0.000 0.799 114 E CB -0.114 29.599 29.700 0.022 0.000 0.748 114 E HN 0.641 nan 8.360 nan 0.000 0.449 115 E N 0.207 120.410 120.200 0.005 0.000 2.085 115 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 115 E C 2.030 178.624 176.600 -0.010 0.000 0.994 115 E CA 1.346 57.742 56.400 -0.007 0.000 0.801 115 E CB -0.036 29.661 29.700 -0.004 0.000 0.743 115 E HN 0.394 nan 8.360 nan 0.000 0.453 116 E N -0.598 119.606 120.200 0.007 0.000 2.230 116 E HA -0.063 4.286 4.350 -0.000 0.000 0.192 116 E C 1.906 178.512 176.600 0.010 0.000 0.987 116 E CA 1.435 57.843 56.400 0.013 0.000 0.841 116 E CB 0.322 30.043 29.700 0.034 0.000 0.783 116 E HN 0.285 nan 8.360 nan 0.000 0.481 117 T N -4.528 110.030 114.554 0.007 0.000 2.966 117 T HA 0.313 4.663 4.350 -0.000 0.000 0.254 117 T C 1.552 176.146 174.700 -0.176 0.000 0.961 117 T CA 0.621 62.702 62.100 -0.031 0.000 0.915 117 T CB 1.035 69.970 68.868 0.112 0.000 1.186 117 T HN 0.212 nan 8.240 nan 0.000 0.505 118 G N 0.684 109.416 108.800 -0.113 0.000 2.225 118 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 118 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 118 G C -0.137 174.682 174.900 -0.135 0.000 0.988 118 G CA 0.079 45.089 45.100 -0.150 0.000 0.625 118 G HN 0.603 nan 8.290 nan 0.000 0.527 119 Y N 1.379 121.678 120.300 -0.001 0.000 2.411 119 Y HA 0.503 5.052 4.550 -0.000 0.000 0.333 119 Y C 1.149 177.046 175.900 -0.004 0.000 1.186 119 Y CA 0.062 58.161 58.100 -0.003 0.000 1.381 119 Y CB 0.707 39.166 38.460 -0.002 0.000 1.273 119 Y HN 0.059 nan 8.280 nan 0.000 0.546 120 K N 2.279 122.792 120.400 0.188 0.000 2.293 120 K HA 0.573 4.893 4.320 -0.000 0.000 0.267 120 K C 0.156 176.798 176.600 0.071 0.000 1.010 120 K CA -0.486 55.858 56.287 0.096 0.000 0.875 120 K CB 1.382 33.919 32.500 0.061 0.000 1.106 120 K HN 0.855 nan 8.250 nan 0.000 0.450 121 G N 1.694 110.520 108.800 0.042 0.000 2.667 121 G HA2 0.408 4.368 3.960 -0.000 0.000 0.310 121 G HA3 0.408 4.368 3.960 -0.000 0.000 0.310 121 G C -1.100 173.799 174.900 -0.000 0.000 1.259 121 G CA -0.521 44.584 45.100 0.009 0.000 1.019 121 G HN 0.504 nan 8.290 nan 0.000 0.496 122 D N 0.094 120.486 120.400 -0.013 0.000 2.619 122 D HA 0.251 4.891 4.640 -0.000 0.000 0.241 122 D C -0.011 176.277 176.300 -0.021 0.000 1.087 122 D CA -0.401 53.591 54.000 -0.013 0.000 0.851 122 D CB 2.475 43.268 40.800 -0.011 0.000 1.474 122 D HN 0.032 nan 8.370 nan 0.000 0.478 123 I N 1.629 122.187 120.570 -0.021 0.000 2.683 123 I HA -0.030 4.140 4.170 -0.000 0.000 0.286 123 I C 1.246 177.348 176.117 -0.025 0.000 1.175 123 I CA 0.467 61.751 61.300 -0.027 0.000 1.429 123 I CB 0.542 38.525 38.000 -0.027 0.000 1.371 123 I HN 0.549 nan 8.210 nan 0.000 0.569 124 A N 6.743 129.546 122.820 -0.029 0.000 1.970 124 A HA 0.211 4.531 4.320 -0.000 0.000 0.204 124 A C 0.439 178.011 177.584 -0.020 0.000 1.325 124 A CA 0.289 52.312 52.037 -0.022 0.000 0.767 124 A CB 0.365 19.351 19.000 -0.023 0.000 0.949 124 A HN 0.788 nan 8.150 nan 0.000 0.481 125 E N -2.481 117.703 120.200 -0.026 0.000 2.423 125 E HA 0.523 4.872 4.350 -0.000 0.000 0.280 125 E C -1.621 174.963 176.600 -0.026 0.000 1.030 125 E CA -0.927 55.461 56.400 -0.021 0.000 0.812 125 E CB 1.232 30.925 29.700 -0.011 0.000 1.313 125 E HN 0.244 nan 8.360 nan 0.000 0.456 126 C N 1.655 120.945 119.300 -0.016 0.000 2.551 126 C HA 0.663 5.122 4.460 -0.000 0.000 0.332 126 C C -0.120 174.889 174.990 0.032 0.000 1.139 126 C CA 0.013 59.026 59.018 -0.007 0.000 1.328 126 C CB 0.769 28.484 27.740 -0.042 0.000 1.903 126 C HN 0.804 nan 8.230 nan 0.000 0.459 127 S N 6.111 121.853 115.700 0.070 0.000 2.645 127 S HA 0.757 5.227 4.470 -0.000 0.000 0.266 127 S C -2.589 172.115 174.600 0.174 0.000 1.258 127 S CA -0.640 57.610 58.200 0.083 0.000 0.990 127 S CB 0.716 63.945 63.200 0.049 0.000 0.967 127 S HN 0.696 nan 8.310 nan 0.000 0.556 128 P HA 0.311 nan 4.420 nan 0.000 0.275 128 P C -0.820 176.453 177.300 -0.046 0.000 1.270 128 P CA -0.465 62.696 63.100 0.101 0.000 0.791 128 P CB 0.014 31.734 31.700 0.034 0.000 1.089 129 A N 0.402 123.091 122.820 -0.219 0.000 2.492 129 A HA 0.439 4.759 4.320 -0.000 0.000 0.254 129 A C 0.156 177.627 177.584 -0.190 0.000 1.091 129 A CA -0.033 51.748 52.037 -0.426 0.000 0.768 129 A CB -0.873 17.919 19.000 -0.346 0.000 1.028 129 A HN 0.385 nan 8.150 nan 0.000 0.498 130 V N 0.784 120.600 119.914 -0.163 0.000 2.769 130 V HA 0.675 4.795 4.120 -0.000 0.000 0.312 130 V C 0.263 176.317 176.094 -0.067 0.000 1.061 130 V CA -1.069 61.182 62.300 -0.081 0.000 0.931 130 V CB 0.523 32.320 31.823 -0.043 0.000 1.010 130 V HN 1.278 nan 8.190 nan 0.000 0.433 131 C N 4.347 123.620 119.300 -0.045 0.000 2.466 131 C HA 0.583 5.042 4.460 -0.000 0.000 0.379 131 C C 1.477 176.459 174.990 -0.014 0.000 1.251 131 C CA -0.700 58.297 59.018 -0.034 0.000 2.263 131 C CB 0.591 28.308 27.740 -0.038 0.000 2.511 131 C HN 0.942 nan 8.230 nan 0.000 0.573 132 M N 1.076 120.672 119.600 -0.006 0.000 2.325 132 M HA 0.146 4.626 4.480 -0.000 0.000 0.265 132 M C 0.323 176.630 176.300 0.012 0.000 1.094 132 M CA 1.463 56.768 55.300 0.008 0.000 1.161 132 M CB -0.804 31.802 32.600 0.010 0.000 1.358 132 M HN 0.933 nan 8.290 nan 0.000 0.446 133 D N -0.494 119.912 120.400 0.010 0.000 2.826 133 D HA 0.208 4.847 4.640 -0.000 0.000 0.239 133 D C -2.300 174.012 176.300 0.019 0.000 1.329 133 D CA -1.036 52.975 54.000 0.019 0.000 0.854 133 D CB 0.933 41.749 40.800 0.027 0.000 1.494 133 D HN -0.070 nan 8.370 nan 0.000 0.540 134 P HA 0.102 nan 4.420 nan 0.000 0.223 134 P C 1.415 178.690 177.300 -0.042 0.000 1.151 134 P CA 0.549 63.627 63.100 -0.037 0.000 0.787 134 P CB 0.362 32.023 31.700 -0.066 0.000 0.788 135 G N -0.686 108.127 108.800 0.022 0.000 2.572 135 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 135 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 135 G C 1.251 176.344 174.900 0.322 0.000 1.133 135 G CA 0.307 45.486 45.100 0.132 0.000 0.791 135 G HN 0.261 nan 8.290 nan 0.000 0.538 136 L N 0.082 121.418 121.223 0.188 0.000 2.526 136 L HA 0.418 4.758 4.340 -0.000 0.000 0.210 136 L C 0.990 177.948 176.870 0.146 0.000 1.048 136 L CA 1.223 56.173 54.840 0.183 0.000 0.852 136 L CB 0.550 42.670 42.059 0.101 0.000 1.128 136 L HN 0.217 nan 8.230 nan 0.000 0.482 137 S N -1.401 114.351 115.700 0.086 0.000 2.651 137 S HA 0.329 4.799 4.470 -0.000 0.000 0.279 137 S C -0.122 174.494 174.600 0.026 0.000 1.148 137 S CA -0.192 58.043 58.200 0.060 0.000 0.837 137 S CB 0.919 64.147 63.200 0.047 0.000 1.138 137 S HN 0.298 nan 8.310 nan 0.000 0.478 138 N N -0.321 118.391 118.700 0.021 0.000 2.313 138 N HA 0.118 4.858 4.740 -0.000 0.000 0.207 138 N C -0.334 175.175 175.510 -0.002 0.000 1.141 138 N CA -0.244 52.805 53.050 -0.000 0.000 0.830 138 N CB -0.940 37.548 38.487 0.002 0.000 1.008 138 N HN 0.499 nan 8.380 nan 0.000 0.481 139 C N 1.614 120.918 119.300 0.006 0.000 2.632 139 C HA 0.527 4.987 4.460 -0.000 0.000 0.415 139 C C 1.003 175.985 174.990 -0.013 0.000 1.332 139 C CA -0.390 58.631 59.018 0.005 0.000 1.874 139 C CB -0.495 27.254 27.740 0.015 0.000 2.596 139 C HN 0.573 nan 8.230 nan 0.000 0.590 140 T N 1.691 116.231 114.554 -0.024 0.000 2.901 140 T HA 0.862 5.211 4.350 -0.000 0.000 0.293 140 T C -0.689 173.973 174.700 -0.064 0.000 1.084 140 T CA -0.652 61.414 62.100 -0.058 0.000 1.008 140 T CB 1.525 70.338 68.868 -0.093 0.000 1.170 140 T HN 0.787 nan 8.240 nan 0.000 0.509 141 I N -2.288 118.220 120.570 -0.102 0.000 3.195 141 I HA 0.595 4.765 4.170 -0.000 0.000 0.313 141 I C -1.191 174.806 176.117 -0.200 0.000 1.237 141 I CA -1.412 59.839 61.300 -0.082 0.000 0.963 141 I CB 2.297 40.292 38.000 -0.008 0.000 1.278 141 I HN 0.639 nan 8.210 nan 0.000 0.460 142 H N 2.946 122.013 119.070 -0.005 0.000 2.458 142 H HA 0.551 5.107 4.556 -0.000 0.000 0.330 142 H C -0.855 174.454 175.328 -0.032 0.000 1.111 142 H CA -0.414 55.624 56.048 -0.016 0.000 1.245 142 H CB 2.558 32.310 29.762 -0.017 0.000 1.456 142 H HN 0.433 nan 8.280 nan 0.000 0.488 143 I N 3.746 124.350 120.570 0.056 0.000 2.297 143 I HA 0.066 4.236 4.170 -0.000 0.000 0.291 143 I C -0.131 175.959 176.117 -0.045 0.000 1.033 143 I CA -0.524 60.757 61.300 -0.032 0.000 1.253 143 I CB 0.874 38.836 38.000 -0.063 0.000 1.396 143 I HN 0.135 nan 8.210 nan 0.000 0.476 144 V N 5.259 125.125 119.914 -0.080 0.000 2.347 144 V HA 0.261 4.380 4.120 -0.000 0.000 0.280 144 V C 0.340 176.354 176.094 -0.132 0.000 1.021 144 V CA -0.598 61.655 62.300 -0.078 0.000 0.847 144 V CB 1.242 33.033 31.823 -0.053 0.000 0.990 144 V HN 0.660 nan 8.190 nan 0.000 0.444 145 T N 4.965 119.451 114.554 -0.113 0.000 2.794 145 T HA 0.510 4.860 4.350 -0.000 0.000 0.296 145 T C -0.140 174.508 174.700 -0.085 0.000 0.949 145 T CA -0.142 61.885 62.100 -0.122 0.000 1.101 145 T CB 1.159 69.979 68.868 -0.079 0.000 0.905 145 T HN 0.407 nan 8.240 nan 0.000 0.516 146 V N 4.028 123.887 119.914 -0.092 0.000 2.577 146 V HA 0.490 4.610 4.120 -0.000 0.000 0.303 146 V C 0.450 176.506 176.094 -0.064 0.000 1.042 146 V CA -1.101 61.161 62.300 -0.064 0.000 0.872 146 V CB 2.141 33.930 31.823 -0.056 0.000 0.998 146 V HN 1.072 nan 8.190 nan 0.000 0.423 147 T N 2.949 117.473 114.554 -0.049 0.000 2.882 147 T HA 0.809 5.159 4.350 -0.000 0.000 0.287 147 T C -0.535 174.128 174.700 -0.062 0.000 0.992 147 T CA -0.448 61.621 62.100 -0.052 0.000 1.076 147 T CB 1.241 70.089 68.868 -0.033 0.000 0.961 147 T HN 0.379 nan 8.240 nan 0.000 0.490 148 I N 2.898 123.411 120.570 -0.095 0.000 2.418 148 I HA 0.292 4.461 4.170 -0.000 0.000 0.287 148 I C -0.016 176.045 176.117 -0.093 0.000 1.008 148 I CA -0.991 60.239 61.300 -0.117 0.000 1.104 148 I CB 1.709 39.543 38.000 -0.276 0.000 1.264 148 I HN 0.617 nan 8.210 nan 0.000 0.438 149 N N 4.885 123.559 118.700 -0.042 0.000 2.402 149 N HA 0.116 4.856 4.740 -0.000 0.000 0.259 149 N C 0.945 176.448 175.510 -0.011 0.000 1.167 149 N CA 0.048 53.086 53.050 -0.021 0.000 0.949 149 N CB 1.435 39.922 38.487 -0.001 0.000 1.212 149 N HN 0.840 nan 8.380 nan 0.000 0.493 150 G N 2.117 110.900 108.800 -0.028 0.000 2.920 150 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.208 150 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.208 150 G C 0.702 175.619 174.900 0.029 0.000 1.159 150 G CA 0.037 45.133 45.100 -0.006 0.000 0.784 150 G HN 0.528 nan 8.290 nan 0.000 0.535 151 D N 0.155 120.571 120.400 0.026 0.000 2.327 151 D HA 0.014 4.654 4.640 -0.000 0.000 0.205 151 D C 0.577 176.896 176.300 0.032 0.000 0.989 151 D CA -0.061 53.959 54.000 0.033 0.000 0.873 151 D CB 0.189 41.006 40.800 0.029 0.000 0.955 151 D HN 0.181 nan 8.370 nan 0.000 0.515 152 D N 0.750 121.169 120.400 0.031 0.000 2.493 152 D HA 0.023 4.663 4.640 -0.000 0.000 0.240 152 D C 1.202 177.524 176.300 0.037 0.000 1.142 152 D CA 0.009 54.027 54.000 0.030 0.000 0.872 152 D CB 1.459 42.277 40.800 0.030 0.000 1.173 152 D HN -0.014 nan 8.370 nan 0.000 0.467 153 A N 4.371 127.207 122.820 0.028 0.000 1.978 153 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 153 A C 1.928 179.528 177.584 0.027 0.000 1.170 153 A CA 1.973 54.025 52.037 0.025 0.000 0.636 153 A CB -0.552 18.459 19.000 0.018 0.000 0.810 153 A HN 0.840 nan 8.150 nan 0.000 0.448 154 E N -0.487 119.731 120.200 0.030 0.000 2.153 154 E HA -0.197 4.152 4.350 -0.000 0.000 0.194 154 E C 0.777 177.404 176.600 0.044 0.000 0.988 154 E CA 1.358 57.776 56.400 0.030 0.000 0.811 154 E CB -0.367 29.351 29.700 0.030 0.000 0.746 154 E HN 0.495 nan 8.360 nan 0.000 0.466 155 N N 0.237 118.984 118.700 0.078 0.000 2.268 155 N HA 0.177 4.917 4.740 -0.000 0.000 0.204 155 N C 0.885 176.474 175.510 0.132 0.000 1.124 155 N CA 0.662 53.801 53.050 0.149 0.000 0.838 155 N CB 0.957 39.590 38.487 0.242 0.000 0.994 155 N HN 0.321 nan 8.380 nan 0.000 0.489 156 A N 1.159 124.018 122.820 0.065 0.000 1.930 156 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 156 A C 1.201 178.794 177.584 0.015 0.000 1.176 156 A CA 0.811 52.876 52.037 0.047 0.000 0.632 156 A CB 0.025 19.044 19.000 0.031 0.000 0.819 156 A HN 0.247 nan 8.150 nan 0.000 0.445 157 R N -0.139 120.354 120.500 -0.012 0.000 3.472 157 R HA 0.416 4.756 4.340 -0.000 0.000 0.322 157 R C -3.075 173.168 176.300 -0.095 0.000 1.330 157 R CA -1.960 54.115 56.100 -0.041 0.000 1.387 157 R CB -1.191 29.093 30.300 -0.027 0.000 1.446 157 R HN 0.083 nan 8.270 nan 0.000 0.628 158 P HA 0.016 nan 4.420 nan 0.000 0.265 158 P C -0.988 176.167 177.300 -0.241 0.000 1.222 158 P CA 0.067 62.958 63.100 -0.349 0.000 0.767 158 P CB 0.547 31.768 31.700 -0.799 0.000 0.801 159 K N 3.146 123.441 120.400 -0.175 0.000 2.565 159 K HA 0.535 4.855 4.320 -0.000 0.000 0.249 159 K C -3.173 173.369 176.600 -0.095 0.000 0.958 159 K CA -2.265 53.953 56.287 -0.115 0.000 0.806 159 K CB 1.282 33.737 32.500 -0.075 0.000 1.194 159 K HN 0.040 nan 8.250 nan 0.000 0.434 160 P HA -0.110 nan 4.420 nan 0.000 0.269 160 P C -0.927 176.342 177.300 -0.052 0.000 1.211 160 P CA -0.117 62.946 63.100 -0.062 0.000 0.781 160 P CB 0.379 32.047 31.700 -0.054 0.000 0.877 161 K N 2.298 122.673 120.400 -0.043 0.000 2.436 161 K HA 0.079 4.398 4.320 -0.000 0.000 0.275 161 K C -1.968 174.606 176.600 -0.043 0.000 0.999 161 K CA -1.051 55.214 56.287 -0.037 0.000 0.980 161 K CB -0.707 31.775 32.500 -0.030 0.000 0.919 161 K HN 0.190 nan 8.250 nan 0.000 0.484 162 P HA -0.229 nan 4.420 nan 0.000 0.218 162 P C 0.608 177.876 177.300 -0.053 0.000 1.165 162 P CA 1.776 64.852 63.100 -0.040 0.000 0.922 162 P CB -0.062 31.621 31.700 -0.029 0.000 0.794 163 G N -0.410 108.361 108.800 -0.048 0.000 4.403 163 G HA2 0.080 4.039 3.960 -0.000 0.000 0.297 163 G HA3 0.080 4.039 3.960 -0.000 0.000 0.297 163 G C 0.591 175.456 174.900 -0.058 0.000 1.325 163 G CA -0.201 44.864 45.100 -0.058 0.000 1.378 163 G HN 0.251 nan 8.290 nan 0.000 0.595 164 D N 0.427 120.785 120.400 -0.069 0.000 2.123 164 D HA 0.097 4.737 4.640 -0.000 0.000 0.200 164 D C 1.383 177.643 176.300 -0.066 0.000 0.976 164 D CA 1.389 55.354 54.000 -0.059 0.000 0.831 164 D CB 0.421 41.188 40.800 -0.056 0.000 0.974 164 D HN 0.459 nan 8.370 nan 0.000 0.469 165 G N -0.068 108.669 108.800 -0.106 0.000 3.979 165 G HA2 0.009 3.969 3.960 -0.000 0.000 0.113 165 G HA3 0.009 3.969 3.960 -0.000 0.000 0.113 165 G C 0.047 174.822 174.900 -0.209 0.000 1.904 165 G CA 0.040 45.072 45.100 -0.113 0.000 0.982 165 G HN 0.339 nan 8.290 nan 0.000 0.300 166 E N -1.114 118.941 120.200 -0.242 0.000 2.417 166 E HA 0.642 4.992 4.350 -0.000 0.000 0.200 166 E C -1.408 174.910 176.600 -0.470 0.000 0.791 166 E CA -0.885 55.254 56.400 -0.436 0.000 0.911 166 E CB 1.099 30.723 29.700 -0.127 0.000 1.936 166 E HN 0.086 nan 8.360 nan 0.000 0.395 167 F N 1.403 121.369 119.950 0.026 0.000 2.309 167 F HA 0.402 4.929 4.527 -0.000 0.000 0.366 167 F C -0.644 175.197 175.800 0.068 0.000 1.104 167 F CA -0.654 57.374 58.000 0.045 0.000 1.179 167 F CB 0.669 39.701 39.000 0.054 0.000 1.437 167 F HN -0.080 nan 8.300 nan 0.000 0.528 168 V N 2.143 122.153 119.914 0.160 0.000 2.487 168 V HA 0.325 4.444 4.120 -0.000 0.000 0.298 168 V C -0.246 175.920 176.094 0.119 0.000 1.028 168 V CA -1.016 61.365 62.300 0.135 0.000 0.860 168 V CB 1.912 33.781 31.823 0.077 0.000 0.991 168 V HN 0.635 nan 8.190 nan 0.000 0.427 169 E N 3.602 123.882 120.200 0.133 0.000 2.197 169 E HA 0.561 4.911 4.350 -0.000 0.000 0.281 169 E C -1.198 175.450 176.600 0.080 0.000 0.995 169 E CA -0.514 55.945 56.400 0.098 0.000 0.808 169 E CB 1.828 31.588 29.700 0.100 0.000 1.093 169 E HN 0.492 nan 8.360 nan 0.000 0.394 170 V N 6.093 126.044 119.914 0.061 0.000 2.509 170 V HA 0.347 4.466 4.120 -0.000 0.000 0.284 170 V C 0.164 176.299 176.094 0.068 0.000 1.047 170 V CA -0.358 61.984 62.300 0.070 0.000 0.952 170 V CB 0.996 32.858 31.823 0.065 0.000 0.988 170 V HN 0.627 nan 8.190 nan 0.000 0.469 171 I N 3.284 123.897 120.570 0.073 0.000 2.497 171 I HA 0.309 4.478 4.170 -0.000 0.000 0.284 171 I C -0.177 175.978 176.117 0.063 0.000 1.060 171 I CA -0.040 61.294 61.300 0.057 0.000 1.071 171 I CB 1.933 39.956 38.000 0.039 0.000 1.216 171 I HN 0.499 nan 8.210 nan 0.000 0.442 172 S N 6.912 122.651 115.700 0.065 0.000 2.508 172 S HA 0.731 5.201 4.470 -0.000 0.000 0.284 172 S C -0.401 174.223 174.600 0.041 0.000 1.192 172 S CA -0.446 57.788 58.200 0.055 0.000 1.070 172 S CB 1.027 64.258 63.200 0.053 0.000 1.004 172 S HN 0.341 nan 8.310 nan 0.000 0.493 173 L N 4.070 125.317 121.223 0.041 0.000 2.401 173 L HA 0.491 4.831 4.340 -0.000 0.000 0.266 173 L C -2.615 174.286 176.870 0.051 0.000 0.991 173 L CA -2.653 52.211 54.840 0.040 0.000 0.818 173 L CB 2.159 44.233 42.059 0.026 0.000 1.321 173 L HN 0.366 nan 8.230 nan 0.000 0.413 174 P HA 0.064 nan 4.420 nan 0.000 0.268 174 P C 0.054 177.377 177.300 0.039 0.000 1.205 174 P CA -0.172 62.971 63.100 0.072 0.000 0.771 174 P CB 0.922 32.669 31.700 0.078 0.000 0.858 175 K N 2.848 123.276 120.400 0.047 0.000 2.057 175 K HA -0.167 4.152 4.320 -0.000 0.000 0.206 175 K C 1.276 177.856 176.600 -0.034 0.000 1.050 175 K CA 1.631 57.939 56.287 0.036 0.000 0.935 175 K CB -0.267 32.266 32.500 0.054 0.000 0.715 175 K HN 0.517 nan 8.250 nan 0.000 0.439 176 N N -0.137 118.511 118.700 -0.087 0.000 2.575 176 N HA -0.121 4.619 4.740 -0.000 0.000 0.192 176 N C -0.034 175.399 175.510 -0.129 0.000 1.200 176 N CA 0.967 53.927 53.050 -0.150 0.000 0.897 176 N CB 0.385 38.695 38.487 -0.294 0.000 0.990 176 N HN 0.073 nan 8.380 nan 0.000 0.449 177 D N -1.603 118.746 120.400 -0.086 0.000 2.704 177 D HA 0.062 4.702 4.640 -0.000 0.000 0.291 177 D C 0.863 177.129 176.300 -0.056 0.000 1.610 177 D CA -0.330 53.628 54.000 -0.070 0.000 0.807 177 D CB -0.168 40.599 40.800 -0.055 0.000 1.233 177 D HN 0.055 nan 8.370 nan 0.000 0.445 178 L N 0.739 121.928 121.223 -0.058 0.000 1.989 178 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 178 L C 2.068 178.876 176.870 -0.104 0.000 1.071 178 L CA 1.755 56.564 54.840 -0.052 0.000 0.749 178 L CB -0.694 41.353 42.059 -0.020 0.000 0.890 178 L HN 0.296 nan 8.230 nan 0.000 0.431 179 L N -1.169 119.957 121.223 -0.163 0.000 1.989 179 L HA -0.332 4.008 4.340 -0.000 0.000 0.211 179 L C 2.595 179.392 176.870 -0.122 0.000 1.071 179 L CA 1.589 56.284 54.840 -0.242 0.000 0.749 179 L CB -0.273 41.621 42.059 -0.275 0.000 0.890 179 L HN 0.363 nan 8.230 nan 0.000 0.431 180 Q N -0.430 119.327 119.800 -0.072 0.000 2.061 180 Q HA -0.200 4.139 4.340 -0.000 0.000 0.204 180 Q C 2.247 178.237 176.000 -0.017 0.000 0.984 180 Q CA 1.684 57.469 55.803 -0.029 0.000 0.846 180 Q CB -0.221 28.502 28.738 -0.025 0.000 0.902 180 Q HN 0.327 nan 8.270 nan 0.000 0.421 181 R N -0.059 120.426 120.500 -0.025 0.000 2.115 181 R HA -0.009 4.331 4.340 -0.000 0.000 0.230 181 R C 2.222 178.517 176.300 -0.008 0.000 1.111 181 R CA 0.837 56.930 56.100 -0.012 0.000 0.976 181 R CB -0.555 29.740 30.300 -0.009 0.000 0.870 181 R HN 0.341 nan 8.270 nan 0.000 0.445 182 L N 0.537 121.749 121.223 -0.018 0.000 2.072 182 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 182 L C 1.867 178.773 176.870 0.059 0.000 1.079 182 L CA 1.132 55.978 54.840 0.011 0.000 0.752 182 L CB -0.437 41.615 42.059 -0.012 0.000 0.906 182 L HN 0.030 nan 8.230 nan 0.000 0.436 183 D N 0.395 120.839 120.400 0.072 0.000 2.104 183 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 183 D C 2.234 178.558 176.300 0.039 0.000 0.994 183 D CA 1.574 55.627 54.000 0.088 0.000 0.830 183 D CB -0.105 40.745 40.800 0.084 0.000 0.959 183 D HN 0.289 nan 8.370 nan 0.000 0.452 184 A N 0.909 123.741 122.820 0.020 0.000 1.873 184 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 184 A C 2.452 180.032 177.584 -0.007 0.000 1.193 184 A CA 1.438 53.479 52.037 0.005 0.000 0.629 184 A CB -0.990 18.011 19.000 0.002 0.000 0.826 184 A HN 0.267 nan 8.150 nan 0.000 0.447 185 L N -0.545 120.672 121.223 -0.009 0.000 2.083 185 L HA -0.167 4.172 4.340 -0.000 0.000 0.209 185 L C 2.472 179.315 176.870 -0.045 0.000 1.083 185 L CA 1.126 55.949 54.840 -0.030 0.000 0.752 185 L CB -0.748 41.297 42.059 -0.024 0.000 0.899 185 L HN 0.252 nan 8.230 nan 0.000 0.433 186 V N 0.230 120.133 119.914 -0.017 0.000 2.427 186 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 186 V C 2.827 178.903 176.094 -0.030 0.000 1.051 186 V CA 1.671 63.958 62.300 -0.022 0.000 1.048 186 V CB -0.895 30.932 31.823 0.007 0.000 0.666 186 V HN 0.469 nan 8.190 nan 0.000 0.456 187 A N 0.891 123.700 122.820 -0.018 0.000 1.883 187 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 187 A C 1.584 179.150 177.584 -0.029 0.000 1.186 187 A CA 1.805 53.833 52.037 -0.016 0.000 0.624 187 A CB -0.276 18.720 19.000 -0.007 0.000 0.822 187 A HN 0.655 nan 8.150 nan 0.000 0.444 188 E N -0.541 119.631 120.200 -0.047 0.000 2.546 188 E HA 0.359 4.709 4.350 -0.000 0.000 0.227 188 E C -0.122 176.395 176.600 -0.138 0.000 1.009 188 E CA 0.021 56.383 56.400 -0.064 0.000 0.813 188 E CB 0.711 30.384 29.700 -0.044 0.000 1.269 188 E HN 0.702 nan 8.360 nan 0.000 0.432 189 E N 3.164 123.238 120.200 -0.209 0.000 2.628 189 E HA -0.137 4.213 4.350 -0.000 0.000 0.275 189 E C 0.456 177.005 176.600 -0.085 0.000 1.118 189 E CA 0.381 56.721 56.400 -0.100 0.000 1.989 189 E CB -0.545 29.140 29.700 -0.025 0.000 2.738 189 E HN 0.499 nan 8.360 nan 0.000 1.053 190 H N 1.650 120.731 119.070 0.018 0.000 2.574 190 H HA 0.383 4.939 4.556 -0.000 0.000 0.277 190 H C 0.433 175.801 175.328 0.066 0.000 1.058 190 H CA 0.087 56.162 56.048 0.045 0.000 1.171 190 H CB -0.678 29.126 29.762 0.071 0.000 1.304 190 H HN -0.032 nan 8.280 nan 0.000 0.620 191 L N 1.230 122.369 121.223 -0.139 0.000 2.326 191 L HA 0.296 4.636 4.340 -0.000 0.000 0.278 191 L C -0.126 176.753 176.870 0.014 0.000 1.092 191 L CA -0.412 54.408 54.840 -0.033 0.000 0.810 191 L CB 1.427 43.420 42.059 -0.111 0.000 1.153 191 L HN 0.291 nan 8.230 nan 0.000 0.439 192 T N 2.442 117.019 114.554 0.037 0.000 2.779 192 T HA 0.386 4.736 4.350 -0.000 0.000 0.280 192 T C -0.148 174.552 174.700 0.000 0.000 0.987 192 T CA -0.479 61.625 62.100 0.006 0.000 0.966 192 T CB 1.805 70.671 68.868 -0.003 0.000 0.933 192 T HN 0.145 nan 8.240 nan 0.000 0.442 193 V N 3.109 123.022 119.914 -0.002 0.000 2.583 193 V HA 0.166 4.286 4.120 -0.000 0.000 0.287 193 V C 0.673 176.761 176.094 -0.010 0.000 1.051 193 V CA -0.630 61.677 62.300 0.012 0.000 1.010 193 V CB 1.200 33.085 31.823 0.102 0.000 0.988 193 V HN 0.899 nan 8.190 nan 0.000 0.478 194 D N 3.151 123.526 120.400 -0.042 0.000 2.423 194 D HA 0.253 4.893 4.640 -0.000 0.000 0.238 194 D C 1.042 177.338 176.300 -0.007 0.000 1.142 194 D CA 0.606 54.577 54.000 -0.048 0.000 0.884 194 D CB 1.421 42.160 40.800 -0.102 0.000 1.199 194 D HN 0.628 nan 8.370 nan 0.000 0.438 195 A N 3.622 126.449 122.820 0.011 0.000 1.969 195 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 195 A C 2.064 179.706 177.584 0.095 0.000 1.169 195 A CA 1.148 53.214 52.037 0.049 0.000 0.635 195 A CB -0.224 18.793 19.000 0.028 0.000 0.810 195 A HN 0.676 nan 8.150 nan 0.000 0.445 196 R N -0.916 119.634 120.500 0.084 0.000 2.075 196 R HA 0.007 4.347 4.340 -0.000 0.000 0.226 196 R C 1.979 178.378 176.300 0.165 0.000 1.114 196 R CA 1.181 57.382 56.100 0.168 0.000 0.972 196 R CB -0.491 29.953 30.300 0.240 0.000 0.869 196 R HN 0.326 nan 8.270 nan 0.000 0.437 197 V N 0.070 119.896 119.914 -0.147 0.000 2.332 197 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 197 V C 1.819 177.894 176.094 -0.031 0.000 1.055 197 V CA 1.798 63.850 62.300 -0.413 0.000 1.038 197 V CB -0.495 30.959 31.823 -0.616 0.000 0.651 197 V HN 0.314 nan 8.190 nan 0.000 0.450 198 Y N 0.702 120.966 120.300 -0.059 0.000 2.263 198 Y HA -0.188 4.362 4.550 -0.000 0.000 0.292 198 Y C 2.759 178.669 175.900 0.016 0.000 1.130 198 Y CA 1.710 59.797 58.100 -0.021 0.000 1.179 198 Y CB 0.001 38.443 38.460 -0.031 0.000 0.998 198 Y HN 0.216 nan 8.280 nan 0.000 0.532 199 S N -0.717 115.108 115.700 0.209 0.000 2.368 199 S HA -0.245 4.225 4.470 -0.000 0.000 0.225 199 S C 1.679 176.338 174.600 0.099 0.000 1.030 199 S CA 1.412 59.701 58.200 0.148 0.000 0.999 199 S CB -0.786 62.507 63.200 0.155 0.000 0.844 199 S HN 0.630 nan 8.310 nan 0.000 0.459 200 Y N 2.335 122.664 120.300 0.048 0.000 2.165 200 Y HA -0.203 4.347 4.550 -0.001 0.000 0.286 200 Y C 2.459 178.325 175.900 -0.057 0.000 1.155 200 Y CA 1.163 59.294 58.100 0.052 0.000 1.164 200 Y CB -0.677 37.920 38.460 0.228 0.000 0.978 200 Y HN 0.233 nan 8.280 nan 0.000 0.513 201 A N -0.171 122.644 122.820 -0.008 0.000 1.933 201 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 201 A C 2.275 179.658 177.584 -0.335 0.000 1.175 201 A CA 1.661 53.578 52.037 -0.199 0.000 0.628 201 A CB -1.036 17.766 19.000 -0.330 0.000 0.814 201 A HN 0.553 nan 8.150 nan 0.000 0.444 202 L N -0.838 120.165 121.223 -0.367 0.000 2.027 202 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 202 L C 3.128 179.592 176.870 -0.677 0.000 1.074 202 L CA 1.118 55.647 54.840 -0.518 0.000 0.745 202 L CB -0.508 41.344 42.059 -0.345 0.000 0.898 202 L HN 0.428 nan 8.230 nan 0.000 0.433 203 A N -0.042 122.543 122.820 -0.392 0.000 1.908 203 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 203 A C 2.251 179.681 177.584 -0.257 0.000 1.181 203 A CA 1.443 53.322 52.037 -0.265 0.000 0.627 203 A CB -0.768 18.121 19.000 -0.184 0.000 0.818 203 A HN 0.362 nan 8.150 nan 0.000 0.445 204 L N -0.578 120.449 121.223 -0.326 0.000 2.042 204 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 204 L C 2.706 179.469 176.870 -0.178 0.000 1.076 204 L CA 2.160 56.842 54.840 -0.263 0.000 0.749 204 L CB -0.408 41.490 42.059 -0.268 0.000 0.893 204 L HN 0.550 nan 8.230 nan 0.000 0.432 205 K N -0.426 119.849 120.400 -0.208 0.000 2.062 205 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 205 K C 1.940 178.539 176.600 -0.001 0.000 1.051 205 K CA 1.284 57.498 56.287 -0.123 0.000 0.941 205 K CB -0.135 32.279 32.500 -0.144 0.000 0.719 205 K HN 0.463 nan 8.250 nan 0.000 0.440 206 H N -0.967 118.062 119.070 -0.068 0.000 2.457 206 H HA 0.014 4.570 4.556 -0.000 0.000 0.294 206 H C 1.537 176.834 175.328 -0.051 0.000 1.064 206 H CA 0.525 56.543 56.048 -0.050 0.000 1.330 206 H CB 0.258 29.996 29.762 -0.040 0.000 1.395 206 H HN 0.338 nan 8.280 nan 0.000 0.541 207 A N 0.435 123.281 122.820 0.042 0.000 2.275 207 A HA 0.048 4.368 4.320 -0.000 0.000 0.212 207 A C 0.185 177.757 177.584 -0.020 0.000 1.201 207 A CA -0.331 51.705 52.037 -0.002 0.000 0.843 207 A CB 0.107 19.087 19.000 -0.035 0.000 0.873 207 A HN 0.394 nan 8.150 nan 0.000 0.492 208 N N 0.000 118.687 118.700 -0.022 0.000 1.763 208 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 208 N CA 0.000 53.030 53.050 -0.034 0.000 0.885 208 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 208 N HN 0.000 nan 8.380 nan 0.000 0.667