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 2dsd_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 0.000 176.277 176.600 -0.538 0.000 0.988 14 K CA 0.000 56.073 56.287 -0.357 0.000 0.838 14 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 15 Q N 1.041 120.401 119.800 -0.733 0.000 2.304 15 Q HA 0.445 4.785 4.340 -0.000 0.000 0.270 15 Q C -1.690 173.962 176.000 -0.579 0.000 1.035 15 Q CA -0.875 54.660 55.803 -0.448 0.000 0.781 15 Q CB 1.631 30.264 28.738 -0.175 0.000 1.261 15 Q HN 0.187 nan 8.270 nan 0.000 0.444 16 Y N 0.745 121.085 120.300 0.068 0.000 2.536 16 Y HA 0.460 5.010 4.550 -0.000 0.000 0.347 16 Y C -0.021 175.932 175.900 0.090 0.000 1.000 16 Y CA -1.355 56.774 58.100 0.050 0.000 1.051 16 Y CB 1.127 39.606 38.460 0.033 0.000 1.259 16 Y HN 0.406 nan 8.280 nan 0.000 0.468 17 I N 3.250 123.950 120.570 0.217 0.000 2.471 17 I HA 0.066 4.236 4.170 -0.000 0.000 0.286 17 I C 0.869 177.078 176.117 0.152 0.000 1.079 17 I CA 0.407 61.809 61.300 0.169 0.000 1.398 17 I CB 0.686 38.739 38.000 0.089 0.000 1.403 17 I HN 0.827 nan 8.210 nan 0.000 0.530 18 I N 4.008 124.665 120.570 0.146 0.000 2.556 18 I HA -0.063 4.107 4.170 -0.000 0.000 0.251 18 I C 0.745 176.904 176.117 0.070 0.000 1.105 18 I CA 0.732 62.088 61.300 0.094 0.000 1.436 18 I CB 0.196 38.244 38.000 0.080 0.000 1.139 18 I HN 0.737 nan 8.210 nan 0.000 0.438 19 S N -0.467 115.281 115.700 0.081 0.000 2.587 19 S HA 0.439 4.909 4.470 -0.000 0.000 0.269 19 S C -0.954 173.690 174.600 0.074 0.000 1.154 19 S CA -0.937 57.301 58.200 0.063 0.000 0.824 19 S CB 2.136 65.366 63.200 0.050 0.000 1.118 19 S HN 0.115 nan 8.310 nan 0.000 0.462 20 E N 0.633 120.868 120.200 0.059 0.000 2.518 20 E HA 0.240 4.590 4.350 -0.000 0.000 0.240 20 E C -1.349 175.281 176.600 0.050 0.000 0.996 20 E CA -0.160 56.276 56.400 0.061 0.000 0.768 20 E CB 1.469 31.201 29.700 0.052 0.000 1.329 20 E HN 0.634 nan 8.360 nan 0.000 0.408 21 E N 4.740 124.972 120.200 0.053 0.000 2.152 21 E HA 0.105 4.455 4.350 -0.000 0.000 0.285 21 E C -0.178 176.447 176.600 0.042 0.000 1.043 21 E CA -0.498 55.928 56.400 0.042 0.000 0.839 21 E CB 0.755 30.480 29.700 0.040 0.000 1.069 21 E HN 0.341 nan 8.360 nan 0.000 0.399 22 L N 5.576 126.819 121.223 0.034 0.000 2.499 22 L HA -0.007 4.333 4.340 -0.000 0.000 0.281 22 L C 0.551 177.439 176.870 0.029 0.000 1.234 22 L CA 0.990 55.849 54.840 0.031 0.000 0.839 22 L CB 0.642 42.715 42.059 0.024 0.000 1.104 22 L HN 0.860 nan 8.230 nan 0.000 0.500 23 I N 0.991 121.579 120.570 0.029 0.000 4.398 23 I HA 0.056 4.226 4.170 -0.000 0.000 0.310 23 I C 0.532 176.663 176.117 0.022 0.000 1.232 23 I CA 0.218 61.533 61.300 0.026 0.000 1.312 23 I CB 0.973 38.989 38.000 0.028 0.000 1.347 23 I HN 0.646 nan 8.210 nan 0.000 0.454 24 S N -0.439 115.276 115.700 0.025 0.000 2.656 24 S HA 0.574 5.044 4.470 -0.000 0.000 0.273 24 S C -1.517 173.098 174.600 0.025 0.000 1.168 24 S CA -0.432 57.782 58.200 0.023 0.000 0.817 24 S CB 2.085 65.299 63.200 0.025 0.000 1.146 24 S HN 0.157 nan 8.310 nan 0.000 0.475 25 E N -0.642 119.572 120.200 0.023 0.000 2.459 25 E HA 0.813 5.163 4.350 -0.000 0.000 0.275 25 E C -0.465 176.152 176.600 0.028 0.000 0.987 25 E CA -0.193 56.220 56.400 0.022 0.000 0.828 25 E CB 1.770 31.477 29.700 0.011 0.000 1.428 25 E HN 1.050 nan 8.360 nan 0.000 0.457 26 G N 0.538 109.353 108.800 0.026 0.000 2.488 26 G HA2 0.134 4.094 3.960 -0.000 0.000 0.301 26 G HA3 0.134 4.094 3.960 -0.000 0.000 0.301 26 G C -0.540 174.365 174.900 0.010 0.000 1.339 26 G CA -0.464 44.660 45.100 0.040 0.000 0.803 26 G HN 0.397 nan 8.290 nan 0.000 0.482 27 K N -1.367 119.046 120.400 0.023 0.000 2.217 27 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 27 K C 1.004 177.399 176.600 -0.341 0.000 1.051 27 K CA 1.301 57.507 56.287 -0.135 0.000 0.952 27 K CB -0.009 32.453 32.500 -0.064 0.000 0.736 27 K HN 0.574 nan 8.250 nan 0.000 0.453 28 W N -0.935 120.370 121.300 0.008 0.000 2.977 28 W HA 0.168 4.828 4.660 -0.000 0.000 0.236 28 W C -0.052 176.471 176.519 0.006 0.000 1.053 28 W CA -0.323 57.026 57.345 0.006 0.000 1.375 28 W CB 0.741 30.205 29.460 0.006 0.000 0.814 28 W HN -0.368 nan 8.180 nan 0.000 0.713 29 V N 1.604 121.644 119.914 0.210 0.000 3.001 29 V HA 0.578 4.698 4.120 -0.000 0.000 0.314 29 V C -0.287 175.855 176.094 0.080 0.000 1.099 29 V CA -1.210 61.167 62.300 0.129 0.000 0.989 29 V CB 2.154 34.046 31.823 0.115 0.000 1.040 29 V HN -0.049 nan 8.190 nan 0.000 0.434 30 K N 1.997 122.434 120.400 0.062 0.000 2.512 30 K HA 0.887 5.207 4.320 -0.000 0.000 0.263 30 K C -2.029 174.599 176.600 0.046 0.000 0.966 30 K CA -0.883 55.431 56.287 0.046 0.000 0.851 30 K CB 2.627 35.149 32.500 0.035 0.000 1.395 30 K HN 0.473 nan 8.250 nan 0.000 0.440 31 L N 1.160 122.408 121.223 0.042 0.000 2.410 31 L HA 0.505 4.845 4.340 -0.000 0.000 0.270 31 L C -1.498 175.399 176.870 0.045 0.000 0.983 31 L CA 0.126 54.993 54.840 0.044 0.000 0.822 31 L CB 1.868 43.950 42.059 0.038 0.000 1.285 31 L HN 0.932 nan 8.230 nan 0.000 0.409 32 E N 2.911 123.145 120.200 0.057 0.000 2.416 32 E HA 0.423 4.773 4.350 -0.000 0.000 0.273 32 E C -1.638 175.009 176.600 0.080 0.000 0.935 32 E CA -1.171 55.265 56.400 0.060 0.000 0.784 32 E CB 2.098 31.831 29.700 0.056 0.000 1.301 32 E HN 0.453 nan 8.360 nan 0.000 0.454 33 K N 1.044 121.492 120.400 0.079 0.000 2.213 33 K HA 0.300 4.620 4.320 -0.000 0.000 0.270 33 K C -1.186 175.490 176.600 0.127 0.000 1.002 33 K CA -0.292 56.056 56.287 0.101 0.000 0.868 33 K CB 1.518 34.063 32.500 0.075 0.000 1.093 33 K HN 0.553 nan 8.250 nan 0.000 0.454 34 T N 2.818 117.485 114.554 0.189 0.000 2.779 34 T HA 0.252 4.602 4.350 -0.000 0.000 0.280 34 T C -0.717 174.147 174.700 0.273 0.000 0.987 34 T CA -0.466 61.756 62.100 0.204 0.000 0.966 34 T CB 1.498 70.482 68.868 0.193 0.000 0.933 34 T HN 0.482 nan 8.240 nan 0.000 0.442 35 T N 4.273 118.956 114.554 0.215 0.000 2.794 35 T HA 0.640 4.990 4.350 -0.000 0.000 0.280 35 T C -0.880 173.972 174.700 0.253 0.000 0.987 35 T CA -0.616 61.599 62.100 0.191 0.000 0.993 35 T CB 0.321 69.247 68.868 0.097 0.000 0.939 35 T HN 0.652 nan 8.240 nan 0.000 0.449 36 Y N 0.238 120.580 120.300 0.070 0.000 2.655 36 Y HA 0.736 5.286 4.550 0.000 0.000 0.336 36 Y C -0.982 174.955 175.900 0.062 0.000 1.154 36 Y CA -1.776 56.358 58.100 0.058 0.000 1.055 36 Y CB 1.739 40.213 38.460 0.022 0.000 1.295 36 Y HN 0.524 nan 8.280 nan 0.000 0.465 37 M N 4.092 123.788 119.600 0.159 0.000 2.101 37 M HA 0.289 4.769 4.480 -0.000 0.000 0.340 37 M C -1.302 175.064 176.300 0.110 0.000 1.057 37 M CA -0.617 54.722 55.300 0.065 0.000 0.984 37 M CB 0.659 33.355 32.600 0.160 0.000 1.560 37 M HN 0.971 nan 8.290 nan 0.000 0.435 38 D N 5.756 126.162 120.400 0.009 0.000 2.384 38 D HA 0.307 4.947 4.640 -0.000 0.000 0.244 38 D C -2.234 174.095 176.300 0.049 0.000 1.251 38 D CA -1.301 52.749 54.000 0.083 0.000 0.961 38 D CB -0.082 40.751 40.800 0.055 0.000 1.116 38 D HN 0.270 nan 8.370 nan 0.000 0.484 39 P HA -0.242 nan 4.420 nan 0.000 0.214 39 P C 1.457 178.773 177.300 0.027 0.000 1.169 39 P CA 2.994 66.103 63.100 0.015 0.000 0.908 39 P CB -0.401 31.304 31.700 0.008 0.000 0.791 40 T N -4.894 109.674 114.554 0.023 0.000 2.803 40 T HA -0.018 4.332 4.350 -0.000 0.000 0.269 40 T C 1.645 176.359 174.700 0.025 0.000 1.052 40 T CA 1.749 63.861 62.100 0.021 0.000 1.136 40 T CB -1.013 67.865 68.868 0.016 0.000 0.864 40 T HN 0.331 nan 8.240 nan 0.000 0.467 41 G N 0.530 109.345 108.800 0.026 0.000 2.367 41 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.181 41 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.181 41 G C -0.026 174.877 174.900 0.005 0.000 1.000 41 G CA -0.042 45.075 45.100 0.028 0.000 0.693 41 G HN 0.788 nan 8.290 nan 0.000 0.480 42 K N 1.819 122.211 120.400 -0.012 0.000 2.401 42 K HA 0.470 4.790 4.320 -0.000 0.000 0.278 42 K C 0.015 176.563 176.600 -0.087 0.000 1.018 42 K CA 0.347 56.611 56.287 -0.037 0.000 0.981 42 K CB 0.292 32.772 32.500 -0.033 0.000 0.933 42 K HN 0.074 nan 8.250 nan 0.000 0.477 43 T N 4.697 119.195 114.554 -0.094 0.000 2.856 43 T HA 0.322 4.672 4.350 -0.000 0.000 0.292 43 T C -0.159 174.406 174.700 -0.225 0.000 0.980 43 T CA -0.432 61.578 62.100 -0.151 0.000 1.091 43 T CB 0.779 69.598 68.868 -0.082 0.000 0.936 43 T HN 0.561 nan 8.240 nan 0.000 0.503 44 R N 0.698 120.928 120.500 -0.451 0.000 2.888 44 R HA 0.723 5.063 4.340 -0.000 0.000 0.264 44 R C -0.351 175.773 176.300 -0.294 0.000 1.045 44 R CA -0.986 54.850 56.100 -0.439 0.000 0.962 44 R CB 1.882 31.814 30.300 -0.614 0.000 1.210 44 R HN 0.760 nan 8.270 nan 0.000 0.479 45 T N -2.588 111.990 114.554 0.040 0.000 2.930 45 T HA 0.623 4.973 4.350 -0.000 0.000 0.290 45 T C -1.076 173.914 174.700 0.483 0.000 1.052 45 T CA -0.827 61.417 62.100 0.240 0.000 1.017 45 T CB 2.208 71.145 68.868 0.116 0.000 1.137 45 T HN 0.556 nan 8.240 nan 0.000 0.511 46 W N 0.661 122.076 121.300 0.192 0.000 3.479 46 W HA 0.342 5.002 4.660 -0.000 0.000 0.304 46 W C -1.784 174.780 176.519 0.076 0.000 1.243 46 W CA -0.582 56.846 57.345 0.137 0.000 1.202 46 W CB 1.759 31.294 29.460 0.125 0.000 1.346 46 W HN 0.904 nan 8.180 nan 0.000 0.539 47 E N 2.631 122.831 120.200 0.001 0.000 2.089 47 E HA 0.344 4.693 4.350 -0.000 0.000 0.284 47 E C -0.438 176.284 176.600 0.203 0.000 1.023 47 E CA 0.006 56.444 56.400 0.064 0.000 0.819 47 E CB 1.360 31.029 29.700 -0.052 0.000 1.076 47 E HN 0.105 nan 8.360 nan 0.000 0.396 48 S N 1.905 117.737 115.700 0.222 0.000 2.472 48 S HA 0.390 4.860 4.470 -0.000 0.000 0.303 48 S C -0.241 174.428 174.600 0.116 0.000 1.099 48 S CA -0.822 57.501 58.200 0.206 0.000 1.077 48 S CB 1.596 64.900 63.200 0.173 0.000 1.031 48 S HN 0.196 nan 8.310 nan 0.000 0.487 49 V N 3.583 123.557 119.914 0.100 0.000 2.539 49 V HA 0.519 4.639 4.120 -0.000 0.000 0.292 49 V C -0.019 176.110 176.094 0.058 0.000 1.045 49 V CA -0.412 61.929 62.300 0.069 0.000 0.945 49 V CB 1.428 33.287 31.823 0.060 0.000 0.993 49 V HN 0.771 nan 8.190 nan 0.000 0.464 50 K N 3.314 123.745 120.400 0.052 0.000 2.502 50 K HA 0.594 4.914 4.320 -0.000 0.000 0.257 50 K C -0.701 175.930 176.600 0.052 0.000 0.938 50 K CA -0.964 55.350 56.287 0.045 0.000 0.819 50 K CB 3.077 35.600 32.500 0.038 0.000 1.333 50 K HN 0.536 nan 8.250 nan 0.000 0.434 51 R N -0.246 120.286 120.500 0.053 0.000 2.531 51 R HA 0.247 4.587 4.340 -0.000 0.000 0.260 51 R C 0.781 177.112 176.300 0.051 0.000 1.144 51 R CA 0.019 56.163 56.100 0.072 0.000 1.171 51 R CB 0.634 30.985 30.300 0.085 0.000 1.199 51 R HN 0.783 nan 8.270 nan 0.000 0.594 52 T N -4.234 110.349 114.554 0.048 0.000 3.170 52 T HA 0.053 4.403 4.350 -0.000 0.000 0.288 52 T C 0.938 175.622 174.700 -0.027 0.000 0.992 52 T CA -0.083 62.017 62.100 -0.000 0.000 0.909 52 T CB 0.326 69.176 68.868 -0.030 0.000 1.133 52 T HN 0.666 nan 8.240 nan 0.000 0.530 53 T N -0.848 113.713 114.554 0.012 0.000 3.034 53 T HA 0.306 4.655 4.350 -0.000 0.000 0.248 53 T C 0.940 175.650 174.700 0.018 0.000 1.040 53 T CA -0.363 61.740 62.100 0.005 0.000 1.107 53 T CB 0.148 69.062 68.868 0.077 0.000 0.932 53 T HN 0.314 nan 8.240 nan 0.000 0.474 54 R N 1.432 121.950 120.500 0.030 0.000 2.543 54 R HA 0.371 4.711 4.340 -0.000 0.000 0.277 54 R C 0.756 177.064 176.300 0.014 0.000 1.074 54 R CA 0.072 56.188 56.100 0.027 0.000 1.076 54 R CB 0.673 30.990 30.300 0.029 0.000 0.993 54 R HN 0.246 nan 8.270 nan 0.000 0.459 55 K N 1.996 122.405 120.400 0.014 0.000 2.639 55 K HA 0.100 4.420 4.320 -0.000 0.000 0.242 55 K C 0.707 177.314 176.600 0.011 0.000 1.386 55 K CA -0.061 56.231 56.287 0.008 0.000 0.780 55 K CB 0.442 32.944 32.500 0.003 0.000 1.790 55 K HN 0.593 nan 8.250 nan 0.000 0.369 56 E N 0.386 120.595 120.200 0.014 0.000 2.431 56 E HA 0.050 4.400 4.350 -0.000 0.000 0.200 56 E C -0.513 176.103 176.600 0.026 0.000 0.995 56 E CA -0.103 56.307 56.400 0.016 0.000 0.915 56 E CB 0.771 30.478 29.700 0.012 0.000 0.930 56 E HN 0.218 nan 8.360 nan 0.000 0.496 57 Q N 0.598 120.418 119.800 0.034 0.000 2.395 57 Q HA 0.012 4.352 4.340 -0.000 0.000 0.271 57 Q C 1.133 177.171 176.000 0.064 0.000 1.026 57 Q CA 0.731 56.568 55.803 0.056 0.000 0.900 57 Q CB 0.363 29.141 28.738 0.066 0.000 1.266 57 Q HN 0.142 nan 8.270 nan 0.000 0.430 58 T N -1.762 112.856 114.554 0.106 0.000 2.962 58 T HA 0.204 4.554 4.350 -0.000 0.000 0.270 58 T C 0.546 175.252 174.700 0.011 0.000 1.088 58 T CA 0.520 62.672 62.100 0.087 0.000 1.127 58 T CB 0.141 69.109 68.868 0.166 0.000 0.883 58 T HN 0.613 nan 8.240 nan 0.000 0.493 59 A N 0.341 123.180 122.820 0.032 0.000 2.539 59 A HA 0.558 4.878 4.320 -0.000 0.000 0.296 59 A C 0.315 177.912 177.584 0.023 0.000 1.073 59 A CA -0.681 51.321 52.037 -0.059 0.000 0.700 59 A CB 1.137 19.969 19.000 -0.280 0.000 1.296 59 A HN 0.019 nan 8.150 nan 0.000 0.405 60 D N 0.784 121.188 120.400 0.008 0.000 2.087 60 D HA 0.021 4.661 4.640 -0.000 0.000 0.192 60 D C 1.090 177.423 176.300 0.055 0.000 0.993 60 D CA 2.459 56.480 54.000 0.035 0.000 0.828 60 D CB 0.149 40.968 40.800 0.032 0.000 0.968 60 D HN 0.755 nan 8.370 nan 0.000 0.448 61 G N -0.794 108.036 108.800 0.051 0.000 2.911 61 G HA2 0.517 4.477 3.960 -0.000 0.000 0.299 61 G HA3 0.517 4.477 3.960 -0.000 0.000 0.299 61 G C -0.993 173.953 174.900 0.077 0.000 1.283 61 G CA -0.061 45.079 45.100 0.066 0.000 0.805 61 G HN 0.137 nan 8.290 nan 0.000 0.548 62 V N -3.289 116.665 119.914 0.068 0.000 3.113 62 V HA 0.982 5.102 4.120 -0.000 0.000 0.316 62 V C -0.158 175.960 176.094 0.039 0.000 1.125 62 V CA -0.805 61.535 62.300 0.067 0.000 1.026 62 V CB 1.335 33.192 31.823 0.057 0.000 1.080 62 V HN 1.936 nan 8.190 nan 0.000 0.444 63 A N 1.044 123.873 122.820 0.016 0.000 2.408 63 A HA 0.825 5.145 4.320 -0.000 0.000 0.295 63 A C -0.997 176.528 177.584 -0.099 0.000 1.040 63 A CA -0.571 51.467 52.037 0.002 0.000 0.707 63 A CB 1.713 20.728 19.000 0.025 0.000 1.235 63 A HN 1.277 nan 8.150 nan 0.000 0.418 64 V N 3.318 123.171 119.914 -0.101 0.000 2.435 64 V HA 0.407 4.526 4.120 -0.000 0.000 0.290 64 V C -0.046 175.825 176.094 -0.371 0.000 1.030 64 V CA -0.290 61.905 62.300 -0.176 0.000 0.881 64 V CB 1.518 33.299 31.823 -0.069 0.000 0.983 64 V HN 0.745 nan 8.190 nan 0.000 0.445 65 I N 6.833 127.117 120.570 -0.478 0.000 2.313 65 I HA 0.304 4.474 4.170 -0.000 0.000 0.286 65 I C -2.475 173.485 176.117 -0.262 0.000 1.091 65 I CA -1.695 59.232 61.300 -0.622 0.000 1.216 65 I CB 1.604 39.165 38.000 -0.731 0.000 1.434 65 I HN 0.430 nan 8.210 nan 0.000 0.487 66 P HA 0.198 nan 4.420 nan 0.000 0.293 66 P C -0.606 176.654 177.300 -0.067 0.000 1.313 66 P CA -0.286 62.766 63.100 -0.081 0.000 0.787 66 P CB 1.305 32.984 31.700 -0.034 0.000 0.910 67 V N 5.308 125.181 119.914 -0.069 0.000 2.313 67 V HA 0.184 4.304 4.120 -0.000 0.000 0.278 67 V C 0.132 176.176 176.094 -0.082 0.000 1.017 67 V CA -0.819 61.457 62.300 -0.041 0.000 0.823 67 V CB 1.161 32.979 31.823 -0.009 0.000 1.010 67 V HN 0.397 nan 8.190 nan 0.000 0.443 68 L N 5.907 127.064 121.223 -0.110 0.000 2.361 68 L HA 0.415 4.755 4.340 -0.000 0.000 0.278 68 L C 0.021 176.846 176.870 -0.075 0.000 1.113 68 L CA 0.551 55.291 54.840 -0.167 0.000 0.849 68 L CB 0.631 42.559 42.059 -0.219 0.000 1.155 68 L HN 0.708 nan 8.230 nan 0.000 0.452 69 Q N 5.506 125.268 119.800 -0.063 0.000 2.333 69 Q HA 0.614 4.954 4.340 -0.000 0.000 0.268 69 Q C -0.941 175.061 176.000 0.003 0.000 1.007 69 Q CA -0.536 55.261 55.803 -0.010 0.000 0.810 69 Q CB 1.928 30.665 28.738 -0.002 0.000 1.264 69 Q HN 0.591 nan 8.270 nan 0.000 0.452 70 R N -0.124 120.398 120.500 0.038 0.000 2.750 70 R HA 0.290 4.630 4.340 -0.000 0.000 0.281 70 R C 0.873 177.213 176.300 0.067 0.000 0.972 70 R CA -0.424 55.715 56.100 0.064 0.000 0.912 70 R CB 1.213 31.578 30.300 0.107 0.000 1.187 70 R HN 0.689 nan 8.270 nan 0.000 0.464 71 T N -1.121 113.460 114.554 0.045 0.000 3.035 71 T HA -0.001 4.349 4.350 -0.000 0.000 0.268 71 T C 1.100 175.777 174.700 -0.038 0.000 1.109 71 T CA 0.941 63.047 62.100 0.010 0.000 1.119 71 T CB -0.067 68.803 68.868 0.004 0.000 0.900 71 T HN 0.401 nan 8.240 nan 0.000 0.503 72 L N 0.105 121.299 121.223 -0.048 0.000 2.857 72 L HA 0.435 4.774 4.340 -0.000 0.000 0.249 72 L C 0.348 176.884 176.870 -0.558 0.000 1.172 72 L CA -0.356 54.332 54.840 -0.254 0.000 0.980 72 L CB -0.033 41.870 42.059 -0.260 0.000 1.299 72 L HN 0.317 nan 8.230 nan 0.000 0.535 73 H N -1.825 117.154 119.070 -0.152 0.000 2.985 73 H HA 0.362 4.918 4.556 0.000 0.000 0.360 73 H C -1.250 173.990 175.328 -0.147 0.000 1.221 73 H CA -0.659 55.271 56.048 -0.198 0.000 1.121 73 H CB 1.838 31.549 29.762 -0.084 0.000 1.854 73 H HN -0.160 nan 8.280 nan 0.000 0.551 74 Y N 0.833 121.214 120.300 0.136 0.000 2.301 74 Y HA 0.066 4.616 4.550 -0.000 0.000 0.325 74 Y C 0.965 176.905 175.900 0.067 0.000 1.203 74 Y CA -0.686 57.456 58.100 0.071 0.000 1.255 74 Y CB 0.906 39.395 38.460 0.049 0.000 1.232 74 Y HN 0.444 nan 8.280 nan 0.000 0.501 75 E N 1.327 121.654 120.200 0.212 0.000 2.534 75 E HA -0.048 4.302 4.350 -0.000 0.000 0.264 75 E C -0.928 175.729 176.600 0.095 0.000 0.981 75 E CA 0.055 56.523 56.400 0.113 0.000 0.948 75 E CB 0.337 30.087 29.700 0.083 0.000 0.934 75 E HN 0.424 nan 8.360 nan 0.000 0.459 76 C N 3.348 122.677 119.300 0.049 0.000 2.454 76 C HA 0.471 4.931 4.460 -0.000 0.000 0.336 76 C C -0.210 174.802 174.990 0.037 0.000 1.189 76 C CA -0.745 58.297 59.018 0.040 0.000 1.877 76 C CB 0.548 28.290 27.740 0.003 0.000 2.348 76 C HN 0.575 nan 8.230 nan 0.000 0.508 77 I N 3.286 123.896 120.570 0.067 0.000 2.339 77 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 77 I C -0.059 176.103 176.117 0.074 0.000 0.994 77 I CA -0.271 61.083 61.300 0.089 0.000 1.191 77 I CB 1.305 39.405 38.000 0.167 0.000 1.343 77 I HN 0.300 nan 8.210 nan 0.000 0.458 78 V N 7.832 127.781 119.914 0.058 0.000 2.432 78 V HA 0.396 4.516 4.120 -0.000 0.000 0.271 78 V C 0.422 176.592 176.094 0.125 0.000 1.046 78 V CA -0.317 62.032 62.300 0.083 0.000 0.945 78 V CB 1.085 32.948 31.823 0.067 0.000 0.992 78 V HN 0.472 nan 8.190 nan 0.000 0.471 79 L N 5.174 126.461 121.223 0.106 0.000 2.256 79 L HA 0.864 5.204 4.340 -0.000 0.000 0.261 79 L C -0.521 176.396 176.870 0.077 0.000 1.022 79 L CA -1.158 53.733 54.840 0.085 0.000 0.828 79 L CB 2.306 44.375 42.059 0.016 0.000 1.374 79 L HN 0.530 nan 8.230 nan 0.000 0.436 80 V N -1.169 118.780 119.914 0.058 0.000 2.709 80 V HA 0.579 4.699 4.120 -0.000 0.000 0.308 80 V C -0.827 175.303 176.094 0.060 0.000 1.062 80 V CA -0.851 61.487 62.300 0.064 0.000 0.901 80 V CB 1.577 33.439 31.823 0.066 0.000 1.003 80 V HN 0.725 nan 8.190 nan 0.000 0.425 81 K N 4.249 124.703 120.400 0.090 0.000 2.213 81 K HA 0.731 5.051 4.320 -0.000 0.000 0.270 81 K C -0.546 176.171 176.600 0.195 0.000 1.002 81 K CA -0.302 56.067 56.287 0.137 0.000 0.868 81 K CB 1.244 33.829 32.500 0.143 0.000 1.093 81 K HN 1.047 nan 8.250 nan 0.000 0.454 82 Q N 3.795 123.703 119.800 0.180 0.000 2.352 82 Q HA 0.217 4.557 4.340 -0.000 0.000 0.270 82 Q C -1.288 174.672 176.000 -0.066 0.000 1.006 82 Q CA -0.943 54.930 55.803 0.116 0.000 0.880 82 Q CB 0.732 29.508 28.738 0.064 0.000 1.392 82 Q HN 0.527 nan 8.270 nan 0.000 0.401 83 F N 2.865 122.492 119.950 -0.539 0.000 2.608 83 F HA 0.228 4.755 4.527 -0.000 0.000 0.380 83 F C -0.451 175.162 175.800 -0.313 0.000 1.083 83 F CA 0.337 57.891 58.000 -0.744 0.000 1.266 83 F CB 0.584 39.038 39.000 -0.909 0.000 1.076 83 F HN 0.468 nan 8.300 nan 0.000 0.574 84 R N 7.775 127.743 120.500 -0.887 0.000 2.388 84 R HA 0.232 4.572 4.340 -0.000 0.000 0.314 84 R C -2.023 173.749 176.300 -0.879 0.000 0.959 84 R CA -1.902 53.823 56.100 -0.625 0.000 0.851 84 R CB 1.302 31.384 30.300 -0.362 0.000 1.168 84 R HN 0.391 nan 8.270 nan 0.000 0.472 85 P HA -0.128 nan 4.420 nan 0.000 0.216 85 P C -1.301 175.841 177.300 -0.262 0.000 1.157 85 P CA 1.434 64.319 63.100 -0.359 0.000 0.880 85 P CB -0.300 31.338 31.700 -0.103 0.000 0.791 86 P HA -0.095 nan 4.420 nan 0.000 0.219 86 P C 1.339 178.551 177.300 -0.146 0.000 1.146 86 P CA 1.452 64.468 63.100 -0.140 0.000 0.808 86 P CB -0.415 31.214 31.700 -0.118 0.000 0.779 87 M N -3.034 116.433 119.600 -0.222 0.000 2.441 87 M HA 0.263 4.743 4.480 -0.000 0.000 0.244 87 M C 1.163 177.356 176.300 -0.178 0.000 1.122 87 M CA 0.767 55.955 55.300 -0.187 0.000 1.041 87 M CB -0.927 31.548 32.600 -0.209 0.000 1.438 87 M HN 0.062 nan 8.290 nan 0.000 0.484 88 G N 1.676 110.323 108.800 -0.256 0.000 2.283 88 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.280 88 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.280 88 G C 0.377 175.266 174.900 -0.017 0.000 1.029 88 G CA 0.375 45.419 45.100 -0.094 0.000 0.840 88 G HN 0.742 nan 8.290 nan 0.000 0.505 89 G N -2.158 106.441 108.800 -0.336 0.000 2.548 89 G HA2 0.580 4.540 3.960 -0.000 0.000 0.301 89 G HA3 0.580 4.540 3.960 -0.000 0.000 0.301 89 G C -1.200 173.605 174.900 -0.158 0.000 1.349 89 G CA -0.912 44.188 45.100 -0.000 0.000 0.792 89 G HN 0.377 nan 8.290 nan 0.000 0.481 90 Y N -0.506 119.818 120.300 0.039 0.000 2.308 90 Y HA 0.549 5.099 4.550 -0.000 0.000 0.329 90 Y C 0.714 176.582 175.900 -0.053 0.000 1.111 90 Y CA -0.402 57.717 58.100 0.032 0.000 1.179 90 Y CB 1.424 39.942 38.460 0.096 0.000 1.201 90 Y HN 0.497 nan 8.280 nan 0.000 0.483 91 C N 4.610 123.944 119.300 0.056 0.000 2.507 91 C HA 0.565 5.025 4.460 -0.000 0.000 0.319 91 C C 0.023 175.023 174.990 0.017 0.000 1.208 91 C CA -1.307 57.709 59.018 -0.004 0.000 1.619 91 C CB 0.618 28.315 27.740 -0.071 0.000 2.230 91 C HN 0.661 nan 8.230 nan 0.000 0.492 92 I N 3.140 123.705 120.570 -0.009 0.000 2.297 92 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 92 I C 0.214 176.276 176.117 -0.092 0.000 1.033 92 I CA 0.494 61.779 61.300 -0.024 0.000 1.253 92 I CB 0.420 38.407 38.000 -0.022 0.000 1.396 92 I HN 0.751 nan 8.210 nan 0.000 0.476 93 E N 4.822 124.967 120.200 -0.091 0.000 2.404 93 E HA 0.534 4.884 4.350 -0.000 0.000 0.264 93 E C -1.180 175.344 176.600 -0.127 0.000 0.946 93 E CA -0.872 55.438 56.400 -0.150 0.000 0.806 93 E CB 1.830 31.495 29.700 -0.058 0.000 1.334 93 E HN 0.237 nan 8.360 nan 0.000 0.429 94 F N 0.908 120.844 119.950 -0.024 0.000 2.375 94 F HA 0.299 4.826 4.527 -0.000 0.000 0.333 94 F C -1.851 173.935 175.800 -0.022 0.000 1.104 94 F CA -2.154 55.821 58.000 -0.042 0.000 1.149 94 F CB 0.792 39.746 39.000 -0.076 0.000 1.190 94 F HN 0.074 nan 8.300 nan 0.000 0.533 95 P HA 0.117 nan 4.420 nan 0.000 0.262 95 P C -1.196 176.159 177.300 0.091 0.000 1.182 95 P CA 0.371 63.537 63.100 0.110 0.000 0.761 95 P CB 0.615 32.370 31.700 0.091 0.000 0.795 96 A N 2.667 125.524 122.820 0.063 0.000 2.587 96 A HA 0.891 5.211 4.320 -0.000 0.000 0.293 96 A C -0.461 177.141 177.584 0.031 0.000 1.087 96 A CA -0.123 51.944 52.037 0.050 0.000 0.692 96 A CB 1.912 20.947 19.000 0.059 0.000 1.291 96 A HN 0.598 nan 8.150 nan 0.000 0.407 97 G N -0.709 108.111 108.800 0.032 0.000 2.606 97 G HA2 0.577 4.537 3.960 -0.000 0.000 0.300 97 G HA3 0.577 4.537 3.960 -0.000 0.000 0.300 97 G C -1.596 173.330 174.900 0.044 0.000 1.360 97 G CA -0.712 44.406 45.100 0.031 0.000 0.783 97 G HN 0.789 nan 8.290 nan 0.000 0.484 98 L N -0.011 121.244 121.223 0.054 0.000 2.344 98 L HA 0.579 4.919 4.340 -0.000 0.000 0.272 98 L C -0.258 176.647 176.870 0.058 0.000 1.035 98 L CA -0.851 54.029 54.840 0.067 0.000 0.807 98 L CB 1.816 43.932 42.059 0.096 0.000 1.237 98 L HN 0.305 nan 8.230 nan 0.000 0.442 99 I N 1.507 122.113 120.570 0.060 0.000 2.304 99 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 99 I C -0.419 175.723 176.117 0.041 0.000 1.018 99 I CA -0.574 60.755 61.300 0.049 0.000 1.260 99 I CB 0.902 38.938 38.000 0.060 0.000 1.390 99 I HN 0.480 nan 8.210 nan 0.000 0.475 100 D N 5.385 125.804 120.400 0.031 0.000 2.362 100 D HA 0.053 4.693 4.640 -0.000 0.000 0.242 100 D C -0.081 176.230 176.300 0.018 0.000 1.132 100 D CA -0.100 53.914 54.000 0.024 0.000 0.907 100 D CB 0.612 41.424 40.800 0.019 0.000 1.195 100 D HN 0.362 nan 8.370 nan 0.000 0.429 101 D N -0.009 120.399 120.400 0.013 0.000 2.493 101 D HA 0.231 4.871 4.640 -0.000 0.000 0.240 101 D C 1.465 177.769 176.300 0.006 0.000 1.142 101 D CA 1.058 55.063 54.000 0.009 0.000 0.872 101 D CB 1.010 41.813 40.800 0.004 0.000 1.173 101 D HN 0.616 nan 8.370 nan 0.000 0.467 102 G N 3.107 111.910 108.800 0.005 0.000 2.253 102 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.251 102 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.251 102 G C 0.469 175.368 174.900 -0.002 0.000 0.998 102 G CA 0.373 45.473 45.100 0.001 0.000 0.621 102 G HN 0.587 nan 8.290 nan 0.000 0.524 103 E N 1.229 121.429 120.200 0.000 0.000 2.331 103 E HA 0.497 4.847 4.350 -0.000 0.000 0.272 103 E C 0.355 176.947 176.600 -0.013 0.000 1.036 103 E CA 0.222 56.619 56.400 -0.004 0.000 0.864 103 E CB 0.587 30.289 29.700 0.003 0.000 1.035 103 E HN 0.137 nan 8.360 nan 0.000 0.408 104 T N 4.210 118.748 114.554 -0.026 0.000 2.889 104 T HA 0.204 4.554 4.350 -0.000 0.000 0.291 104 T C -1.856 172.805 174.700 -0.065 0.000 0.995 104 T CA -1.967 60.102 62.100 -0.052 0.000 1.092 104 T CB 1.035 69.871 68.868 -0.054 0.000 0.954 104 T HN 0.333 nan 8.240 nan 0.000 0.506 105 P HA -0.141 nan 4.420 nan 0.000 0.218 105 P C 1.023 178.272 177.300 -0.084 0.000 1.154 105 P CA 1.338 64.359 63.100 -0.131 0.000 0.872 105 P CB 0.178 31.636 31.700 -0.403 0.000 0.790 106 E N -0.699 119.444 120.200 -0.095 0.000 2.077 106 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 106 E C 2.137 178.715 176.600 -0.038 0.000 0.989 106 E CA 1.515 57.877 56.400 -0.062 0.000 0.800 106 E CB -1.027 28.636 29.700 -0.062 0.000 0.746 106 E HN 0.177 nan 8.360 nan 0.000 0.452 107 A N 1.100 123.900 122.820 -0.034 0.000 1.873 107 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 107 A C 2.397 179.975 177.584 -0.010 0.000 1.186 107 A CA 1.742 53.768 52.037 -0.019 0.000 0.616 107 A CB -0.944 18.046 19.000 -0.017 0.000 0.823 107 A HN 0.287 nan 8.150 nan 0.000 0.442 108 A N -0.098 122.717 122.820 -0.009 0.000 1.940 108 A HA 0.106 4.426 4.320 -0.000 0.000 0.219 108 A C 2.479 180.066 177.584 0.005 0.000 1.176 108 A CA 2.223 54.262 52.037 0.004 0.000 0.631 108 A CB -0.976 18.031 19.000 0.012 0.000 0.814 108 A HN 1.059 nan 8.150 nan 0.000 0.446 109 A N -0.278 122.540 122.820 -0.003 0.000 1.877 109 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 109 A C 2.166 179.750 177.584 -0.001 0.000 1.186 109 A CA 1.504 53.538 52.037 -0.005 0.000 0.620 109 A CB -0.587 18.401 19.000 -0.020 0.000 0.822 109 A HN 0.476 nan 8.150 nan 0.000 0.443 110 L N -1.097 120.124 121.223 -0.003 0.000 2.093 110 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 110 L C 2.772 179.650 176.870 0.013 0.000 1.085 110 L CA 1.652 56.496 54.840 0.005 0.000 0.755 110 L CB -0.464 41.596 42.059 0.001 0.000 0.904 110 L HN 0.482 nan 8.230 nan 0.000 0.435 111 R N 0.533 121.038 120.500 0.009 0.000 2.073 111 R HA -0.215 4.125 4.340 -0.000 0.000 0.234 111 R C 2.154 178.462 176.300 0.013 0.000 1.134 111 R CA 1.704 57.810 56.100 0.010 0.000 0.952 111 R CB -0.052 30.253 30.300 0.008 0.000 0.850 111 R HN 0.154 nan 8.270 nan 0.000 0.433 112 E N 0.280 120.489 120.200 0.015 0.000 2.204 112 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 112 E C 1.695 178.310 176.600 0.025 0.000 0.989 112 E CA 0.666 57.077 56.400 0.018 0.000 0.824 112 E CB -0.054 29.658 29.700 0.020 0.000 0.756 112 E HN 0.278 nan 8.360 nan 0.000 0.477 113 L N 0.631 121.873 121.223 0.032 0.000 2.072 113 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 113 L C 2.098 179.004 176.870 0.060 0.000 1.079 113 L CA 1.830 56.702 54.840 0.053 0.000 0.752 113 L CB -0.296 41.797 42.059 0.056 0.000 0.906 113 L HN 0.122 nan 8.230 nan 0.000 0.436 114 E N -0.650 119.576 120.200 0.043 0.000 2.106 114 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 114 E C 1.919 178.522 176.600 0.005 0.000 0.984 114 E CA 1.185 57.603 56.400 0.030 0.000 0.806 114 E CB 0.012 29.726 29.700 0.023 0.000 0.750 114 E HN 0.638 nan 8.360 nan 0.000 0.458 115 E N 0.273 120.476 120.200 0.004 0.000 2.047 115 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 115 E C 1.816 178.408 176.600 -0.014 0.000 0.987 115 E CA 1.232 57.626 56.400 -0.009 0.000 0.799 115 E CB 0.071 29.765 29.700 -0.009 0.000 0.752 115 E HN 0.337 nan 8.360 nan 0.000 0.449 116 E N -0.579 119.622 120.200 0.002 0.000 2.442 116 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 116 E C 1.610 178.218 176.600 0.014 0.000 1.030 116 E CA 1.279 57.684 56.400 0.008 0.000 0.869 116 E CB 0.444 30.159 29.700 0.024 0.000 0.857 116 E HN 0.281 nan 8.360 nan 0.000 0.505 117 T N -4.791 109.768 114.554 0.009 0.000 3.010 117 T HA 0.302 4.652 4.350 -0.000 0.000 0.253 117 T C 1.535 176.124 174.700 -0.184 0.000 0.939 117 T CA 0.527 62.616 62.100 -0.019 0.000 0.910 117 T CB 0.955 69.912 68.868 0.148 0.000 1.226 117 T HN 0.178 nan 8.240 nan 0.000 0.508 118 G N 0.705 109.430 108.800 -0.124 0.000 2.175 118 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 118 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 118 G C -0.294 174.502 174.900 -0.174 0.000 0.982 118 G CA -0.026 44.968 45.100 -0.177 0.000 0.641 118 G HN 0.595 nan 8.290 nan 0.000 0.527 119 Y N 1.170 121.473 120.300 0.004 0.000 2.316 119 Y HA 0.587 5.137 4.550 -0.000 0.000 0.331 119 Y C 0.920 176.819 175.900 -0.000 0.000 1.083 119 Y CA -0.510 57.591 58.100 0.002 0.000 1.206 119 Y CB 1.049 39.511 38.460 0.004 0.000 1.195 119 Y HN 0.023 nan 8.280 nan 0.000 0.497 120 K N 2.071 122.581 120.400 0.184 0.000 2.183 120 K HA 0.634 4.954 4.320 -0.000 0.000 0.274 120 K C 0.170 176.817 176.600 0.078 0.000 1.009 120 K CA -0.367 55.977 56.287 0.096 0.000 0.888 120 K CB 1.105 33.643 32.500 0.064 0.000 1.078 120 K HN 0.907 nan 8.250 nan 0.000 0.459 121 G N 2.055 110.882 108.800 0.044 0.000 2.818 121 G HA2 0.439 4.399 3.960 -0.000 0.000 0.286 121 G HA3 0.439 4.399 3.960 -0.000 0.000 0.286 121 G C -1.460 173.442 174.900 0.003 0.000 1.364 121 G CA -0.697 44.411 45.100 0.013 0.000 0.938 121 G HN 0.572 nan 8.290 nan 0.000 0.490 122 D N -0.442 119.952 120.400 -0.009 0.000 2.457 122 D HA 0.459 5.099 4.640 -0.000 0.000 0.240 122 D C 0.087 176.376 176.300 -0.019 0.000 1.041 122 D CA -0.663 53.330 54.000 -0.011 0.000 0.861 122 D CB 2.136 42.931 40.800 -0.009 0.000 1.394 122 D HN 0.146 nan 8.370 nan 0.000 0.473 123 I N 1.529 122.088 120.570 -0.020 0.000 2.588 123 I HA 0.188 4.358 4.170 -0.000 0.000 0.283 123 I C 0.989 177.092 176.117 -0.024 0.000 1.119 123 I CA 0.192 61.477 61.300 -0.026 0.000 1.419 123 I CB 0.707 38.691 38.000 -0.027 0.000 1.394 123 I HN 0.658 nan 8.210 nan 0.000 0.562 124 A N 5.922 128.725 122.820 -0.028 0.000 1.984 124 A HA 0.210 4.530 4.320 -0.000 0.000 0.203 124 A C 0.433 178.005 177.584 -0.021 0.000 1.292 124 A CA 0.317 52.341 52.037 -0.022 0.000 0.782 124 A CB 0.388 19.375 19.000 -0.022 0.000 0.924 124 A HN 0.823 nan 8.150 nan 0.000 0.475 125 E N -2.329 117.855 120.200 -0.027 0.000 2.396 125 E HA 0.472 4.822 4.350 -0.000 0.000 0.280 125 E C -1.477 175.105 176.600 -0.030 0.000 1.065 125 E CA -0.880 55.506 56.400 -0.023 0.000 0.831 125 E CB 0.589 30.280 29.700 -0.014 0.000 1.272 125 E HN 0.182 nan 8.360 nan 0.000 0.443 126 C N 1.006 120.291 119.300 -0.025 0.000 2.668 126 C HA 0.925 5.385 4.460 -0.000 0.000 0.355 126 C C -0.449 174.547 174.990 0.009 0.000 1.277 126 C CA 0.492 59.495 59.018 -0.025 0.000 1.787 126 C CB 1.496 29.202 27.740 -0.057 0.000 2.233 126 C HN 0.843 nan 8.230 nan 0.000 0.495 127 S N 1.885 117.620 115.700 0.059 0.000 2.685 127 S HA 0.800 5.270 4.470 -0.000 0.000 0.282 127 S C -3.137 171.573 174.600 0.183 0.000 1.159 127 S CA -0.772 57.480 58.200 0.085 0.000 0.833 127 S CB 1.469 64.704 63.200 0.059 0.000 1.151 127 S HN 0.761 nan 8.310 nan 0.000 0.485 128 P HA 0.379 nan 4.420 nan 0.000 0.277 128 P C -0.644 176.661 177.300 0.008 0.000 1.276 128 P CA -0.377 62.791 63.100 0.113 0.000 0.788 128 P CB 0.145 31.872 31.700 0.044 0.000 1.114 129 A N 0.515 123.259 122.820 -0.126 0.000 2.451 129 A HA 0.438 4.758 4.320 -0.000 0.000 0.266 129 A C 0.396 177.877 177.584 -0.172 0.000 1.119 129 A CA -0.330 51.491 52.037 -0.360 0.000 0.786 129 A CB -0.734 18.090 19.000 -0.292 0.000 1.061 129 A HN 0.371 nan 8.150 nan 0.000 0.503 130 V N 1.102 120.922 119.914 -0.157 0.000 2.581 130 V HA 0.616 4.736 4.120 -0.000 0.000 0.303 130 V C 0.338 176.392 176.094 -0.067 0.000 1.041 130 V CA -1.172 61.082 62.300 -0.077 0.000 0.907 130 V CB 0.382 32.182 31.823 -0.039 0.000 0.994 130 V HN 1.201 nan 8.190 nan 0.000 0.442 131 C N 5.020 124.292 119.300 -0.046 0.000 2.593 131 C HA 0.497 4.957 4.460 -0.000 0.000 0.409 131 C C 1.579 176.560 174.990 -0.015 0.000 1.304 131 C CA -0.699 58.298 59.018 -0.036 0.000 2.007 131 C CB 0.278 27.995 27.740 -0.039 0.000 2.614 131 C HN 0.943 nan 8.230 nan 0.000 0.585 132 M N 1.314 120.909 119.600 -0.009 0.000 2.236 132 M HA 0.087 4.567 4.480 -0.000 0.000 0.266 132 M C 0.533 176.839 176.300 0.010 0.000 1.070 132 M CA 1.482 56.785 55.300 0.005 0.000 1.137 132 M CB -0.656 31.948 32.600 0.006 0.000 1.378 132 M HN 0.916 nan 8.290 nan 0.000 0.426 133 D N -0.318 120.088 120.400 0.009 0.000 3.036 133 D HA 0.157 4.797 4.640 -0.000 0.000 0.244 133 D C -2.076 174.236 176.300 0.020 0.000 1.337 133 D CA -0.994 53.018 54.000 0.020 0.000 0.829 133 D CB 1.021 41.838 40.800 0.028 0.000 1.478 133 D HN -0.017 nan 8.370 nan 0.000 0.570 134 P HA -0.110 nan 4.420 nan 0.000 0.217 134 P C 1.262 178.546 177.300 -0.028 0.000 1.148 134 P CA 0.941 64.021 63.100 -0.034 0.000 0.828 134 P CB 0.261 31.929 31.700 -0.054 0.000 0.783 135 G N -1.240 107.590 108.800 0.050 0.000 2.848 135 G HA2 0.066 4.026 3.960 -0.000 0.000 0.208 135 G HA3 0.066 4.026 3.960 -0.000 0.000 0.208 135 G C 1.209 176.324 174.900 0.358 0.000 1.152 135 G CA 0.192 45.405 45.100 0.189 0.000 0.789 135 G HN 0.337 nan 8.290 nan 0.000 0.531 136 L N -0.611 120.735 121.223 0.205 0.000 2.753 136 L HA 0.423 4.763 4.340 -0.000 0.000 0.238 136 L C 0.682 177.633 176.870 0.135 0.000 1.028 136 L CA 0.980 55.941 54.840 0.202 0.000 0.966 136 L CB 0.669 42.797 42.059 0.116 0.000 1.681 136 L HN 0.110 nan 8.230 nan 0.000 0.511 137 S N -0.766 114.976 115.700 0.071 0.000 2.632 137 S HA 0.365 4.835 4.470 -0.000 0.000 0.289 137 S C 0.033 174.639 174.600 0.010 0.000 1.115 137 S CA -0.140 58.087 58.200 0.044 0.000 0.889 137 S CB 1.106 64.329 63.200 0.038 0.000 1.116 137 S HN 0.346 nan 8.310 nan 0.000 0.486 138 N N -0.189 118.514 118.700 0.005 0.000 2.370 138 N HA 0.053 4.793 4.740 -0.000 0.000 0.198 138 N C -0.333 175.170 175.510 -0.012 0.000 1.156 138 N CA -0.236 52.805 53.050 -0.014 0.000 0.839 138 N CB -0.945 37.534 38.487 -0.012 0.000 0.989 138 N HN 0.481 nan 8.380 nan 0.000 0.468 139 C N 2.111 121.410 119.300 -0.002 0.000 2.657 139 C HA 0.341 4.801 4.460 -0.000 0.000 0.404 139 C C 0.987 175.963 174.990 -0.022 0.000 1.369 139 C CA -0.295 58.721 59.018 -0.003 0.000 1.665 139 C CB -1.278 26.467 27.740 0.009 0.000 2.453 139 C HN 0.535 nan 8.230 nan 0.000 0.599 140 T N 2.388 116.919 114.554 -0.038 0.000 2.907 140 T HA 0.860 5.210 4.350 -0.000 0.000 0.292 140 T C -0.586 174.057 174.700 -0.096 0.000 1.043 140 T CA -0.644 61.410 62.100 -0.076 0.000 1.003 140 T CB 1.561 70.364 68.868 -0.108 0.000 1.084 140 T HN 0.695 nan 8.240 nan 0.000 0.483 141 I N -2.112 118.376 120.570 -0.136 0.000 3.354 141 I HA 0.644 4.814 4.170 -0.000 0.000 0.316 141 I C -1.274 174.701 176.117 -0.236 0.000 1.182 141 I CA -1.444 59.782 61.300 -0.123 0.000 0.942 141 I CB 2.236 40.220 38.000 -0.027 0.000 1.299 141 I HN 0.590 nan 8.210 nan 0.000 0.473 142 H N 2.228 121.293 119.070 -0.009 0.000 2.505 142 H HA 0.567 5.123 4.556 -0.000 0.000 0.338 142 H C -1.056 174.249 175.328 -0.038 0.000 1.057 142 H CA -0.463 55.573 56.048 -0.020 0.000 1.202 142 H CB 2.410 32.161 29.762 -0.018 0.000 1.466 142 H HN 0.445 nan 8.280 nan 0.000 0.499 143 I N 4.198 124.803 120.570 0.057 0.000 2.301 143 I HA 0.091 4.260 4.170 -0.000 0.000 0.292 143 I C 0.037 176.126 176.117 -0.047 0.000 1.046 143 I CA -0.537 60.740 61.300 -0.038 0.000 1.282 143 I CB 0.801 38.756 38.000 -0.075 0.000 1.409 143 I HN 0.102 nan 8.210 nan 0.000 0.484 144 V N 5.422 125.290 119.914 -0.075 0.000 2.370 144 V HA 0.259 4.379 4.120 -0.000 0.000 0.279 144 V C 0.357 176.379 176.094 -0.121 0.000 1.029 144 V CA -0.523 61.733 62.300 -0.074 0.000 0.870 144 V CB 1.464 33.255 31.823 -0.054 0.000 0.984 144 V HN 0.671 nan 8.190 nan 0.000 0.451 145 T N 4.962 119.456 114.554 -0.100 0.000 2.780 145 T HA 0.546 4.896 4.350 -0.000 0.000 0.294 145 T C -0.189 174.465 174.700 -0.077 0.000 0.949 145 T CA -0.210 61.825 62.100 -0.108 0.000 1.074 145 T CB 1.252 70.079 68.868 -0.069 0.000 0.910 145 T HN 0.374 nan 8.240 nan 0.000 0.501 146 V N 3.674 123.538 119.914 -0.082 0.000 2.735 146 V HA 0.629 4.749 4.120 -0.000 0.000 0.310 146 V C 0.355 176.415 176.094 -0.055 0.000 1.061 146 V CA -0.987 61.278 62.300 -0.058 0.000 0.913 146 V CB 2.431 34.222 31.823 -0.052 0.000 1.005 146 V HN 1.080 nan 8.190 nan 0.000 0.428 147 T N 2.453 116.981 114.554 -0.043 0.000 2.895 147 T HA 0.838 5.188 4.350 -0.000 0.000 0.283 147 T C -0.692 173.975 174.700 -0.056 0.000 1.014 147 T CA -0.538 61.534 62.100 -0.046 0.000 1.037 147 T CB 1.440 70.290 68.868 -0.029 0.000 1.006 147 T HN 0.372 nan 8.240 nan 0.000 0.468 148 I N 2.516 123.033 120.570 -0.089 0.000 2.498 148 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 148 I C -0.375 175.682 176.117 -0.099 0.000 1.032 148 I CA -1.038 60.191 61.300 -0.118 0.000 1.073 148 I CB 1.996 39.825 38.000 -0.285 0.000 1.251 148 I HN 0.604 nan 8.210 nan 0.000 0.426 149 N N 4.325 122.996 118.700 -0.049 0.000 2.521 149 N HA 0.209 4.949 4.740 -0.000 0.000 0.236 149 N C 1.001 176.503 175.510 -0.014 0.000 1.067 149 N CA -0.116 52.920 53.050 -0.024 0.000 0.939 149 N CB 1.397 39.884 38.487 -0.000 0.000 1.201 149 N HN 0.785 nan 8.380 nan 0.000 0.511 150 G N 2.049 110.830 108.800 -0.032 0.000 2.471 150 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 150 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 150 G C 0.813 175.730 174.900 0.028 0.000 1.125 150 G CA 0.340 45.436 45.100 -0.006 0.000 0.775 150 G HN 0.588 nan 8.290 nan 0.000 0.548 151 D N 0.407 120.822 120.400 0.024 0.000 2.323 151 D HA -0.017 4.623 4.640 -0.000 0.000 0.209 151 D C 0.613 176.932 176.300 0.030 0.000 0.973 151 D CA 0.144 54.162 54.000 0.030 0.000 0.874 151 D CB 0.126 40.942 40.800 0.026 0.000 0.930 151 D HN 0.235 nan 8.370 nan 0.000 0.521 152 D N 0.482 120.901 120.400 0.031 0.000 2.443 152 D HA 0.086 4.726 4.640 -0.000 0.000 0.239 152 D C 1.011 177.334 176.300 0.038 0.000 1.136 152 D CA -0.075 53.944 54.000 0.032 0.000 0.879 152 D CB 1.553 42.373 40.800 0.034 0.000 1.195 152 D HN -0.044 nan 8.370 nan 0.000 0.443 153 A N 3.993 126.831 122.820 0.030 0.000 2.067 153 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 153 A C 1.832 179.434 177.584 0.030 0.000 1.158 153 A CA 1.174 53.227 52.037 0.028 0.000 0.661 153 A CB -0.195 18.817 19.000 0.020 0.000 0.801 153 A HN 0.736 nan 8.150 nan 0.000 0.452 154 E N -0.113 120.108 120.200 0.035 0.000 2.208 154 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 154 E C 0.711 177.341 176.600 0.051 0.000 0.988 154 E CA 0.603 57.025 56.400 0.035 0.000 0.828 154 E CB -0.008 29.713 29.700 0.035 0.000 0.763 154 E HN 0.485 nan 8.360 nan 0.000 0.478 155 N N 0.089 118.839 118.700 0.084 0.000 2.268 155 N HA 0.116 4.856 4.740 -0.000 0.000 0.204 155 N C 0.920 176.505 175.510 0.124 0.000 1.124 155 N CA 0.252 53.393 53.050 0.152 0.000 0.838 155 N CB 0.700 39.328 38.487 0.235 0.000 0.994 155 N HN 0.076 nan 8.380 nan 0.000 0.489 156 A N 1.217 124.075 122.820 0.064 0.000 1.835 156 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 156 A C 1.163 178.763 177.584 0.026 0.000 1.199 156 A CA 1.176 53.241 52.037 0.045 0.000 0.615 156 A CB 0.086 19.102 19.000 0.028 0.000 0.838 156 A HN 0.112 nan 8.150 nan 0.000 0.444 157 R N 0.204 120.703 120.500 -0.002 0.000 2.363 157 R HA 0.318 4.657 4.340 -0.000 0.000 0.297 157 R C -3.023 173.234 176.300 -0.073 0.000 1.208 157 R CA -1.720 54.362 56.100 -0.030 0.000 1.121 157 R CB 0.865 31.153 30.300 -0.020 0.000 1.124 157 R HN 0.246 nan 8.270 nan 0.000 0.561 158 P HA 0.127 nan 4.420 nan 0.000 0.276 158 P C -0.935 176.242 177.300 -0.204 0.000 1.264 158 P CA -0.348 62.588 63.100 -0.274 0.000 0.769 158 P CB 0.541 31.822 31.700 -0.699 0.000 0.840 159 K N 5.320 125.638 120.400 -0.137 0.000 2.347 159 K HA 0.383 4.703 4.320 -0.000 0.000 0.262 159 K C -2.333 174.215 176.600 -0.087 0.000 1.052 159 K CA -1.689 54.543 56.287 -0.092 0.000 0.946 159 K CB 0.081 32.548 32.500 -0.056 0.000 1.220 159 K HN 0.299 nan 8.250 nan 0.000 0.450 160 P HA -0.048 nan 4.420 nan 0.000 0.267 160 P C -0.655 176.618 177.300 -0.045 0.000 1.201 160 P CA -0.174 62.886 63.100 -0.066 0.000 0.775 160 P CB 0.514 32.184 31.700 -0.050 0.000 0.854 161 K N 2.238 122.614 120.400 -0.041 0.000 2.954 161 K HA 0.237 4.557 4.320 -0.000 0.000 0.171 161 K C -2.370 174.202 176.600 -0.047 0.000 1.079 161 K CA -1.556 54.708 56.287 -0.038 0.000 0.908 161 K CB 0.730 33.212 32.500 -0.030 0.000 1.142 161 K HN 0.410 nan 8.250 nan 0.000 0.613 162 P HA 0.029 nan 4.420 nan 0.000 0.269 162 P C 0.318 177.549 177.300 -0.115 0.000 1.215 162 P CA 0.006 63.047 63.100 -0.099 0.000 0.780 162 P CB 1.106 32.719 31.700 -0.144 0.000 0.898 163 G N 1.110 109.841 108.800 -0.115 0.000 2.485 163 G HA2 0.064 4.024 3.960 -0.000 0.000 0.260 163 G HA3 0.064 4.024 3.960 -0.000 0.000 0.260 163 G C -0.379 174.439 174.900 -0.137 0.000 1.459 163 G CA -0.448 44.595 45.100 -0.095 0.000 1.060 163 G HN 0.469 nan 8.290 nan 0.000 0.546 164 D N 0.578 120.927 120.400 -0.085 0.000 2.349 164 D HA 0.327 4.967 4.640 -0.000 0.000 0.266 164 D C 1.297 177.524 176.300 -0.122 0.000 1.293 164 D CA 1.561 55.514 54.000 -0.078 0.000 0.926 164 D CB 0.440 41.234 40.800 -0.010 0.000 1.090 164 D HN 0.809 nan 8.370 nan 0.000 0.502 165 G N 3.265 111.931 108.800 -0.224 0.000 2.143 165 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 165 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 165 G C 0.276 174.875 174.900 -0.503 0.000 0.991 165 G CA 0.140 45.088 45.100 -0.253 0.000 0.689 165 G HN 0.566 nan 8.290 nan 0.000 0.522 166 E N -0.266 119.534 120.200 -0.666 0.000 2.134 166 E HA 0.627 4.977 4.350 -0.000 0.000 0.278 166 E C -0.791 175.358 176.600 -0.750 0.000 0.959 166 E CA -0.957 55.153 56.400 -0.483 0.000 0.783 166 E CB 0.391 29.941 29.700 -0.249 0.000 1.095 166 E HN 0.135 nan 8.360 nan 0.000 0.399 167 F N 3.810 123.766 119.950 0.010 0.000 2.445 167 F HA 0.369 4.896 4.527 -0.000 0.000 0.348 167 F C -0.551 175.275 175.800 0.044 0.000 1.125 167 F CA -0.841 57.175 58.000 0.025 0.000 0.983 167 F CB 1.559 40.575 39.000 0.027 0.000 1.198 167 F HN 0.113 nan 8.300 nan 0.000 0.436 168 V N 2.744 122.747 119.914 0.148 0.000 2.540 168 V HA 0.361 4.481 4.120 -0.000 0.000 0.302 168 V C -0.452 175.710 176.094 0.113 0.000 1.035 168 V CA -0.837 61.533 62.300 0.117 0.000 0.873 168 V CB 2.020 33.877 31.823 0.057 0.000 0.992 168 V HN 0.695 nan 8.190 nan 0.000 0.428 169 E N 2.876 123.150 120.200 0.124 0.000 2.179 169 E HA 0.595 4.945 4.350 -0.000 0.000 0.275 169 E C -1.499 175.148 176.600 0.078 0.000 0.945 169 E CA -0.499 55.958 56.400 0.096 0.000 0.792 169 E CB 2.159 31.919 29.700 0.100 0.000 1.125 169 E HN 0.464 nan 8.360 nan 0.000 0.397 170 V N 5.829 125.779 119.914 0.061 0.000 2.394 170 V HA 0.383 4.503 4.120 -0.000 0.000 0.282 170 V C -0.025 176.111 176.094 0.070 0.000 1.031 170 V CA -0.470 61.872 62.300 0.069 0.000 0.881 170 V CB 1.128 32.989 31.823 0.064 0.000 0.982 170 V HN 0.551 nan 8.190 nan 0.000 0.451 171 I N 3.452 124.066 120.570 0.074 0.000 2.439 171 I HA 0.350 4.520 4.170 -0.000 0.000 0.285 171 I C 0.040 176.199 176.117 0.069 0.000 1.021 171 I CA -0.028 61.309 61.300 0.062 0.000 1.091 171 I CB 1.928 39.955 38.000 0.045 0.000 1.242 171 I HN 0.467 nan 8.210 nan 0.000 0.439 172 S N 7.054 122.796 115.700 0.069 0.000 2.438 172 S HA 0.640 5.109 4.470 -0.000 0.000 0.293 172 S C -0.296 174.332 174.600 0.046 0.000 1.141 172 S CA -0.483 57.754 58.200 0.062 0.000 1.080 172 S CB 0.602 63.837 63.200 0.059 0.000 0.978 172 S HN 0.339 nan 8.310 nan 0.000 0.479 173 L N 4.532 125.785 121.223 0.049 0.000 2.346 173 L HA 0.493 4.833 4.340 -0.000 0.000 0.274 173 L C -2.530 174.373 176.870 0.055 0.000 1.007 173 L CA -2.791 52.077 54.840 0.046 0.000 0.818 173 L CB 1.837 43.920 42.059 0.040 0.000 1.284 173 L HN 0.319 nan 8.230 nan 0.000 0.424 174 P HA 0.023 nan 4.420 nan 0.000 0.266 174 P C 0.155 177.491 177.300 0.060 0.000 1.215 174 P CA -0.042 63.101 63.100 0.072 0.000 0.763 174 P CB 0.664 32.413 31.700 0.081 0.000 0.806 175 K N 3.926 124.368 120.400 0.070 0.000 2.113 175 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 175 K C 1.160 177.759 176.600 -0.002 0.000 1.047 175 K CA 1.710 58.030 56.287 0.054 0.000 0.928 175 K CB -0.132 32.406 32.500 0.064 0.000 0.716 175 K HN 0.285 nan 8.250 nan 0.000 0.446 176 N N 0.888 119.580 118.700 -0.013 0.000 2.223 176 N HA -0.137 4.603 4.740 -0.000 0.000 0.185 176 N C 0.500 175.981 175.510 -0.047 0.000 1.016 176 N CA 1.441 54.452 53.050 -0.064 0.000 0.863 176 N CB -0.047 38.379 38.487 -0.102 0.000 0.983 176 N HN 0.278 nan 8.380 nan 0.000 0.429 177 D N -1.105 119.287 120.400 -0.014 0.000 2.571 177 D HA 0.137 4.777 4.640 -0.000 0.000 0.239 177 D C 1.203 177.493 176.300 -0.016 0.000 1.267 177 D CA -0.244 53.747 54.000 -0.014 0.000 0.823 177 D CB 0.125 40.931 40.800 0.009 0.000 1.056 177 D HN -0.089 nan 8.370 nan 0.000 0.494 178 L N 0.489 121.700 121.223 -0.020 0.000 2.013 178 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 178 L C 1.791 178.623 176.870 -0.063 0.000 1.073 178 L CA 1.641 56.470 54.840 -0.018 0.000 0.753 178 L CB -0.587 41.479 42.059 0.011 0.000 0.890 178 L HN 0.279 nan 8.230 nan 0.000 0.432 179 L N -0.750 120.402 121.223 -0.119 0.000 2.017 179 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 179 L C 2.446 179.268 176.870 -0.079 0.000 1.073 179 L CA 1.813 56.542 54.840 -0.185 0.000 0.745 179 L CB -0.896 41.023 42.059 -0.235 0.000 0.894 179 L HN 0.348 nan 8.230 nan 0.000 0.432 180 Q N -0.488 119.288 119.800 -0.040 0.000 2.084 180 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 180 Q C 2.289 178.298 176.000 0.014 0.000 0.978 180 Q CA 1.473 57.275 55.803 -0.002 0.000 0.844 180 Q CB -0.299 28.439 28.738 0.001 0.000 0.898 180 Q HN 0.337 nan 8.270 nan 0.000 0.426 181 R N -0.092 120.413 120.500 0.007 0.000 2.148 181 R HA -0.019 4.321 4.340 -0.000 0.000 0.227 181 R C 2.088 178.403 176.300 0.025 0.000 1.103 181 R CA 0.780 56.890 56.100 0.018 0.000 0.983 181 R CB -0.444 29.867 30.300 0.018 0.000 0.874 181 R HN 0.338 nan 8.270 nan 0.000 0.451 182 L N 0.320 121.557 121.223 0.025 0.000 2.131 182 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 182 L C 1.708 178.637 176.870 0.097 0.000 1.087 182 L CA 0.920 55.793 54.840 0.055 0.000 0.767 182 L CB -0.253 41.836 42.059 0.050 0.000 0.917 182 L HN 0.023 nan 8.230 nan 0.000 0.441 183 D N 0.156 120.620 120.400 0.108 0.000 2.219 183 D HA -0.126 4.513 4.640 -0.000 0.000 0.205 183 D C 2.135 178.472 176.300 0.062 0.000 0.970 183 D CA 1.279 55.346 54.000 0.111 0.000 0.851 183 D CB 0.235 41.100 40.800 0.108 0.000 0.943 183 D HN 0.306 nan 8.370 nan 0.000 0.488 184 A N 0.687 123.535 122.820 0.047 0.000 1.873 184 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 184 A C 2.348 179.949 177.584 0.028 0.000 1.186 184 A CA 0.788 52.844 52.037 0.033 0.000 0.616 184 A CB -0.710 18.306 19.000 0.027 0.000 0.823 184 A HN 0.204 nan 8.150 nan 0.000 0.442 185 L N -0.410 120.830 121.223 0.028 0.000 2.275 185 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 185 L C 2.303 179.183 176.870 0.017 0.000 1.119 185 L CA 0.458 55.310 54.840 0.019 0.000 0.790 185 L CB -0.392 41.677 42.059 0.018 0.000 0.919 185 L HN 0.218 nan 8.230 nan 0.000 0.443 186 V N -0.050 119.877 119.914 0.021 0.000 2.453 186 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 186 V C 2.662 178.765 176.094 0.016 0.000 1.048 186 V CA 1.702 64.005 62.300 0.005 0.000 1.049 186 V CB -0.552 31.269 31.823 -0.003 0.000 0.672 186 V HN 0.459 nan 8.190 nan 0.000 0.457 187 A N 0.914 123.750 122.820 0.028 0.000 1.874 187 A HA -0.179 4.141 4.320 -0.000 0.000 0.214 187 A C 2.234 179.845 177.584 0.045 0.000 1.189 187 A CA 1.442 53.502 52.037 0.039 0.000 0.615 187 A CB -0.421 18.598 19.000 0.032 0.000 0.830 187 A HN 0.721 nan 8.150 nan 0.000 0.443 188 E N 0.023 120.242 120.200 0.031 0.000 2.150 188 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 188 E C 0.934 177.550 176.600 0.028 0.000 0.985 188 E CA 1.404 57.819 56.400 0.024 0.000 0.814 188 E CB -0.250 29.457 29.700 0.012 0.000 0.752 188 E HN 0.725 nan 8.360 nan 0.000 0.466 189 E N -0.416 119.803 120.200 0.032 0.000 2.548 189 E HA 0.034 4.384 4.350 -0.000 0.000 0.206 189 E C -0.583 176.085 176.600 0.113 0.000 1.005 189 E CA -0.001 56.418 56.400 0.032 0.000 0.951 189 E CB 0.189 29.873 29.700 -0.026 0.000 1.035 189 E HN 0.309 nan 8.360 nan 0.000 0.470 190 H N 0.074 119.147 119.070 0.005 0.000 2.921 190 H HA -0.196 4.360 4.556 -0.000 0.000 0.281 190 H C -0.475 174.873 175.328 0.033 0.000 1.165 190 H CA 0.352 56.411 56.048 0.018 0.000 1.151 190 H CB -1.947 27.831 29.762 0.027 0.000 1.311 190 H HN 0.197 nan 8.280 nan 0.000 0.361 191 L N 0.008 121.198 121.223 -0.056 0.000 2.468 191 L HA 0.304 4.644 4.340 -0.000 0.000 0.253 191 L C 0.638 177.432 176.870 -0.125 0.000 1.237 191 L CA 1.095 55.898 54.840 -0.062 0.000 0.823 191 L CB 0.565 42.620 42.059 -0.007 0.000 1.124 191 L HN 0.445 nan 8.230 nan 0.000 0.504 192 T N 0.270 114.771 114.554 -0.087 0.000 2.916 192 T HA 0.462 4.812 4.350 -0.000 0.000 0.298 192 T C -0.613 174.048 174.700 -0.064 0.000 1.031 192 T CA -0.545 61.493 62.100 -0.103 0.000 0.993 192 T CB 1.880 70.670 68.868 -0.129 0.000 1.045 192 T HN 0.145 nan 8.240 nan 0.000 0.454 193 V N 2.297 122.174 119.914 -0.061 0.000 2.617 193 V HA 0.353 4.473 4.120 -0.000 0.000 0.298 193 V C 0.434 176.496 176.094 -0.053 0.000 1.048 193 V CA -0.773 61.508 62.300 -0.032 0.000 0.964 193 V CB 1.716 33.575 31.823 0.059 0.000 1.004 193 V HN 0.895 nan 8.190 nan 0.000 0.466 194 D N 2.020 122.378 120.400 -0.072 0.000 2.372 194 D HA 0.231 4.871 4.640 -0.000 0.000 0.243 194 D C 0.956 177.245 176.300 -0.018 0.000 1.121 194 D CA 0.376 54.335 54.000 -0.068 0.000 0.898 194 D CB 2.088 42.822 40.800 -0.109 0.000 1.202 194 D HN 0.587 nan 8.370 nan 0.000 0.428 195 A N 4.658 127.479 122.820 0.001 0.000 1.933 195 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 195 A C 2.148 179.792 177.584 0.099 0.000 1.175 195 A CA 1.287 53.354 52.037 0.049 0.000 0.628 195 A CB -0.163 18.855 19.000 0.030 0.000 0.814 195 A HN 0.682 nan 8.150 nan 0.000 0.444 196 R N -0.910 119.639 120.500 0.081 0.000 2.075 196 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 196 R C 1.976 178.373 176.300 0.162 0.000 1.126 196 R CA 1.321 57.515 56.100 0.157 0.000 0.963 196 R CB -0.426 29.999 30.300 0.209 0.000 0.858 196 R HN 0.366 nan 8.270 nan 0.000 0.435 197 V N -0.199 119.639 119.914 -0.127 0.000 2.407 197 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 197 V C 1.728 177.808 176.094 -0.023 0.000 1.055 197 V CA 1.562 63.621 62.300 -0.402 0.000 1.049 197 V CB -0.495 30.927 31.823 -0.667 0.000 0.662 197 V HN 0.302 nan 8.190 nan 0.000 0.455 198 Y N 0.953 121.223 120.300 -0.050 0.000 2.263 198 Y HA -0.161 4.389 4.550 0.000 0.000 0.292 198 Y C 2.762 178.682 175.900 0.032 0.000 1.130 198 Y CA 1.670 59.764 58.100 -0.010 0.000 1.179 198 Y CB -0.050 38.394 38.460 -0.025 0.000 0.998 198 Y HN 0.207 nan 8.280 nan 0.000 0.532 199 S N -0.894 114.913 115.700 0.179 0.000 2.402 199 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 199 S C 1.652 176.308 174.600 0.095 0.000 1.021 199 S CA 1.242 59.520 58.200 0.129 0.000 0.974 199 S CB -0.615 62.677 63.200 0.154 0.000 0.800 199 S HN 0.633 nan 8.310 nan 0.000 0.484 200 Y N 2.174 122.488 120.300 0.024 0.000 2.220 200 Y HA 0.034 4.584 4.550 -0.000 0.000 0.291 200 Y C 2.397 178.256 175.900 -0.067 0.000 1.129 200 Y CA 0.926 59.050 58.100 0.039 0.000 1.161 200 Y CB -0.632 37.957 38.460 0.214 0.000 0.997 200 Y HN 0.215 nan 8.280 nan 0.000 0.522 201 A N -0.039 122.766 122.820 -0.025 0.000 2.015 201 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 201 A C 2.228 179.591 177.584 -0.368 0.000 1.163 201 A CA 1.428 53.334 52.037 -0.218 0.000 0.646 201 A CB -0.977 17.851 19.000 -0.287 0.000 0.806 201 A HN 0.560 nan 8.150 nan 0.000 0.448 202 L N -0.976 120.003 121.223 -0.406 0.000 2.093 202 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 202 L C 3.058 179.506 176.870 -0.704 0.000 1.085 202 L CA 0.976 55.501 54.840 -0.525 0.000 0.755 202 L CB -0.389 41.468 42.059 -0.336 0.000 0.904 202 L HN 0.442 nan 8.230 nan 0.000 0.435 203 A N -0.145 122.428 122.820 -0.411 0.000 1.930 203 A HA -0.144 4.175 4.320 -0.000 0.000 0.217 203 A C 2.202 179.617 177.584 -0.282 0.000 1.175 203 A CA 1.123 52.986 52.037 -0.289 0.000 0.627 203 A CB -0.597 18.295 19.000 -0.180 0.000 0.815 203 A HN 0.351 nan 8.150 nan 0.000 0.443 204 L N -0.576 120.438 121.223 -0.347 0.000 2.079 204 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 204 L C 2.671 179.422 176.870 -0.197 0.000 1.081 204 L CA 1.886 56.557 54.840 -0.280 0.000 0.752 204 L CB -0.361 41.521 42.059 -0.295 0.000 0.896 204 L HN 0.476 nan 8.230 nan 0.000 0.433 205 K N -0.759 119.499 120.400 -0.236 0.000 2.031 205 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 205 K C 2.229 178.816 176.600 -0.022 0.000 1.049 205 K CA 1.095 57.295 56.287 -0.144 0.000 0.939 205 K CB -0.021 32.376 32.500 -0.172 0.000 0.717 205 K HN 0.290 nan 8.250 nan 0.000 0.438 206 H N 0.305 119.331 119.070 -0.073 0.000 2.352 206 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 206 H C 1.968 177.262 175.328 -0.057 0.000 1.097 206 H CA 1.546 57.561 56.048 -0.055 0.000 1.311 206 H CB -0.535 29.199 29.762 -0.047 0.000 1.377 206 H HN 0.372 nan 8.280 nan 0.000 0.504 207 A N 1.349 124.197 122.820 0.047 0.000 1.872 207 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 207 A C 1.579 179.149 177.584 -0.023 0.000 1.187 207 A CA 0.546 52.581 52.037 -0.004 0.000 0.614 207 A CB -0.137 18.836 19.000 -0.044 0.000 0.826 207 A HN 0.286 nan 8.150 nan 0.000 0.442 208 N N 0.000 118.674 118.700 -0.044 0.000 1.763 208 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 208 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 208 N CB 0.000 38.440 38.487 -0.078 0.000 1.341 208 N HN 0.000 nan 8.380 nan 0.000 0.667