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 3ofd_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ARVKRGVIAR ARHKKILKQA KGYYGARSRV YRVAFQAVIK AGQYAYRDRR DATA SEQUENCE QRKRQFRQLW IARINAAARQ NGISYSKFIN GLKKASVEID RKILADIAVF DATA SEQUENCE DKVAFTALVE KAKAALA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 R N 0.203 120.701 120.500 -0.003 0.000 2.417 2 R HA 0.848 5.188 4.340 -0.000 0.000 0.189 2 R C -0.584 175.713 176.300 -0.005 0.000 1.249 2 R CA -0.528 55.570 56.100 -0.004 0.000 1.171 2 R CB 0.672 30.969 30.300 -0.006 0.000 2.071 2 R HN 0.686 nan 8.270 nan 0.000 0.537 3 V N 0.199 120.109 119.914 -0.007 0.000 3.167 3 V HA 0.091 4.211 4.120 -0.000 0.000 0.293 3 V C 0.079 176.165 176.094 -0.012 0.000 1.379 3 V CA -0.609 61.686 62.300 -0.008 0.000 1.019 3 V CB 2.160 33.979 31.823 -0.007 0.000 1.115 3 V HN 0.711 nan 8.190 nan 0.000 0.442 4 K N 2.628 123.020 120.400 -0.014 0.000 1.995 4 K HA 0.210 4.530 4.320 -0.000 0.000 0.217 4 K C -0.007 176.578 176.600 -0.026 0.000 1.030 4 K CA 1.425 57.701 56.287 -0.019 0.000 0.971 4 K CB -0.008 32.481 32.500 -0.018 0.000 0.775 4 K HN 0.656 nan 8.250 nan 0.000 0.446 5 R N -0.800 119.682 120.500 -0.030 0.000 3.025 5 R HA -0.111 4.229 4.340 -0.000 0.000 0.266 5 R C -0.031 176.235 176.300 -0.058 0.000 1.060 5 R CA 0.022 56.095 56.100 -0.045 0.000 0.690 5 R CB -1.884 28.388 30.300 -0.047 0.000 1.322 5 R HN 0.745 nan 8.270 nan 0.000 0.382 6 G N -0.551 108.220 108.800 -0.048 0.000 2.683 6 G HA2 0.155 4.115 3.960 -0.000 0.000 0.149 6 G HA3 0.155 4.115 3.960 -0.000 0.000 0.149 6 G C 0.583 175.459 174.900 -0.040 0.000 1.467 6 G CA 0.091 45.161 45.100 -0.050 0.000 0.806 6 G HN 0.424 nan 8.290 nan 0.000 0.709 7 V N -0.212 119.686 119.914 -0.027 0.000 3.590 7 V HA 0.458 4.578 4.120 -0.000 0.000 0.272 7 V C 1.038 177.123 176.094 -0.015 0.000 1.233 7 V CA 0.951 63.240 62.300 -0.019 0.000 1.182 7 V CB -0.345 31.471 31.823 -0.013 0.000 0.901 7 V HN 0.401 nan 8.190 nan 0.000 0.485 8 I N -1.047 119.511 120.570 -0.020 0.000 3.336 8 I HA 0.674 4.844 4.170 -0.000 0.000 0.323 8 I C 0.681 176.783 176.117 -0.024 0.000 1.520 8 I CA 0.577 61.869 61.300 -0.014 0.000 0.959 8 I CB 0.386 38.381 38.000 -0.009 0.000 1.463 8 I HN 0.302 nan 8.210 nan 0.000 0.571 9 A N 1.613 124.407 122.820 -0.044 0.000 1.758 9 A HA 0.207 4.527 4.320 -0.000 0.000 0.172 9 A C 1.665 179.182 177.584 -0.112 0.000 1.924 9 A CA 0.264 52.247 52.037 -0.090 0.000 1.449 9 A CB -0.176 18.748 19.000 -0.126 0.000 1.075 9 A HN 0.359 nan 8.150 nan 0.000 0.777 10 R N 0.828 121.243 120.500 -0.140 0.000 2.285 10 R HA 0.167 4.507 4.340 -0.000 0.000 0.213 10 R C 1.737 178.038 176.300 0.002 0.000 1.068 10 R CA 1.592 57.635 56.100 -0.096 0.000 1.004 10 R CB -0.461 29.781 30.300 -0.097 0.000 0.873 10 R HN 0.429 nan 8.270 nan 0.000 0.467 11 A N 2.969 125.784 122.820 -0.009 0.000 1.842 11 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 11 A C 2.147 179.747 177.584 0.027 0.000 1.206 11 A CA 1.918 53.959 52.037 0.007 0.000 0.630 11 A CB -0.583 18.417 19.000 -0.000 0.000 0.839 11 A HN 0.523 nan 8.150 nan 0.000 0.447 12 R N -0.783 119.739 120.500 0.037 0.000 2.083 12 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 12 R C 1.962 178.308 176.300 0.076 0.000 1.137 12 R CA 1.810 57.939 56.100 0.049 0.000 0.951 12 R CB -1.490 28.846 30.300 0.059 0.000 0.851 12 R HN 0.774 nan 8.270 nan 0.000 0.434 13 H N 0.978 119.997 119.070 -0.084 0.000 2.394 13 H HA -0.132 4.424 4.556 -0.000 0.000 0.297 13 H C 2.214 177.561 175.328 0.031 0.000 1.113 13 H CA 2.108 58.083 56.048 -0.121 0.000 1.277 13 H CB 0.130 29.707 29.762 -0.309 0.000 1.370 13 H HN 0.281 nan 8.280 nan 0.000 0.506 14 K N 0.839 121.303 120.400 0.105 0.000 2.057 14 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 14 K C 2.345 178.960 176.600 0.025 0.000 1.050 14 K CA 0.896 57.217 56.287 0.056 0.000 0.935 14 K CB 0.147 32.666 32.500 0.031 0.000 0.715 14 K HN -0.025 nan 8.250 nan 0.000 0.439 15 K N 0.879 121.288 120.400 0.015 0.000 2.032 15 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 15 K C 2.033 178.608 176.600 -0.042 0.000 1.048 15 K CA 1.390 57.669 56.287 -0.012 0.000 0.927 15 K CB -0.253 32.240 32.500 -0.012 0.000 0.712 15 K HN 0.113 nan 8.250 nan 0.000 0.441 16 I N 1.042 121.572 120.570 -0.066 0.000 2.202 16 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 16 I C 2.233 178.285 176.117 -0.109 0.000 1.091 16 I CA 0.569 61.779 61.300 -0.149 0.000 1.368 16 I CB -0.455 37.335 38.000 -0.349 0.000 1.058 16 I HN 0.078 nan 8.210 nan 0.000 0.410 17 L N 0.404 121.603 121.223 -0.040 0.000 2.189 17 L HA -0.221 4.119 4.340 -0.000 0.000 0.214 17 L C 2.327 179.164 176.870 -0.056 0.000 1.097 17 L CA 1.835 56.662 54.840 -0.020 0.000 0.764 17 L CB -0.783 41.308 42.059 0.053 0.000 0.900 17 L HN 0.160 nan 8.230 nan 0.000 0.436 18 K N -0.682 119.686 120.400 -0.053 0.000 2.186 18 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 18 K C 1.823 178.365 176.600 -0.098 0.000 1.052 18 K CA 0.898 57.146 56.287 -0.066 0.000 0.965 18 K CB 0.077 32.552 32.500 -0.042 0.000 0.746 18 K HN 0.501 nan 8.250 nan 0.000 0.457 19 Q N -0.632 119.114 119.800 -0.090 0.000 2.439 19 Q HA -0.053 4.287 4.340 -0.000 0.000 0.211 19 Q C 1.175 177.075 176.000 -0.167 0.000 0.978 19 Q CA 1.072 56.821 55.803 -0.089 0.000 0.897 19 Q CB 0.143 28.848 28.738 -0.054 0.000 0.956 19 Q HN 0.251 nan 8.270 nan 0.000 0.483 20 A N -0.036 122.646 122.820 -0.231 0.000 2.469 20 A HA 0.095 4.415 4.320 -0.000 0.000 0.245 20 A C 0.083 177.308 177.584 -0.597 0.000 1.221 20 A CA -0.294 51.474 52.037 -0.448 0.000 0.946 20 A CB 0.546 19.477 19.000 -0.115 0.000 1.049 20 A HN -0.117 nan 8.150 nan 0.000 0.529 21 K N 0.954 121.135 120.400 -0.366 0.000 2.278 21 K HA 0.423 4.743 4.320 -0.000 0.000 0.289 21 K C 0.801 177.227 176.600 -0.289 0.000 1.080 21 K CA 0.673 56.804 56.287 -0.259 0.000 0.934 21 K CB 0.254 32.669 32.500 -0.143 0.000 1.093 21 K HN 0.566 nan 8.250 nan 0.000 0.459 22 G N 2.189 110.825 108.800 -0.273 0.000 3.578 22 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.220 22 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.220 22 G C 0.359 175.269 174.900 0.016 0.000 0.933 22 G CA -0.510 44.504 45.100 -0.144 0.000 0.847 22 G HN 0.477 nan 8.290 nan 0.000 0.612 23 Y N -0.617 119.697 120.300 0.024 0.000 3.081 23 Y HA 0.534 5.084 4.550 -0.000 0.000 0.520 23 Y C 0.791 176.769 175.900 0.129 0.000 1.414 23 Y CA 0.246 58.378 58.100 0.053 0.000 2.180 23 Y CB 0.136 38.614 38.460 0.031 0.000 1.747 23 Y HN 0.175 nan 8.280 nan 0.000 0.671 24 Y N -0.931 119.477 120.300 0.181 0.000 2.581 24 Y HA 0.443 4.993 4.550 -0.000 0.000 0.337 24 Y C 0.153 176.089 175.900 0.060 0.000 1.108 24 Y CA -0.391 57.757 58.100 0.081 0.000 1.033 24 Y CB 1.371 39.860 38.460 0.048 0.000 1.318 24 Y HN 0.779 nan 8.280 nan 0.000 0.459 25 G N 1.679 110.099 108.800 -0.634 0.000 2.641 25 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.254 25 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.254 25 G C 0.499 175.328 174.900 -0.118 0.000 1.315 25 G CA 0.039 44.931 45.100 -0.346 0.000 0.907 25 G HN 1.710 nan 8.290 nan 0.000 0.572 26 A N -0.214 122.579 122.820 -0.045 0.000 2.250 26 A HA 0.280 4.600 4.320 -0.000 0.000 0.208 26 A C 2.133 179.736 177.584 0.032 0.000 1.254 26 A CA 1.713 53.747 52.037 -0.005 0.000 0.858 26 A CB -0.392 18.613 19.000 0.008 0.000 0.820 26 A HN 0.866 nan 8.150 nan 0.000 0.484 27 R N 0.244 120.779 120.500 0.058 0.000 2.275 27 R HA -0.009 4.331 4.340 -0.000 0.000 0.199 27 R C 0.713 177.100 176.300 0.145 0.000 0.989 27 R CA 1.358 57.523 56.100 0.109 0.000 1.016 27 R CB 0.032 30.418 30.300 0.144 0.000 0.918 27 R HN 0.492 nan 8.270 nan 0.000 0.473 28 S N -0.431 115.320 115.700 0.084 0.000 2.668 28 S HA 0.266 4.736 4.470 -0.000 0.000 0.244 28 S C 0.353 174.946 174.600 -0.012 0.000 1.140 28 S CA -0.850 57.363 58.200 0.022 0.000 1.134 28 S CB 0.388 63.586 63.200 -0.003 0.000 0.954 28 S HN 0.542 nan 8.310 nan 0.000 0.490 29 R N -1.553 118.952 120.500 0.008 0.000 2.243 29 R HA 0.257 4.597 4.340 -0.000 0.000 0.144 29 R C -1.097 175.230 176.300 0.044 0.000 0.877 29 R CA -0.190 55.917 56.100 0.012 0.000 2.070 29 R CB 0.262 30.559 30.300 -0.005 0.000 1.527 29 R HN 0.222 nan 8.270 nan 0.000 0.483 30 V N 2.942 122.888 119.914 0.053 0.000 2.357 30 V HA 0.182 4.302 4.120 -0.000 0.000 0.284 30 V C 0.440 176.600 176.094 0.111 0.000 1.018 30 V CA -0.789 61.563 62.300 0.087 0.000 0.841 30 V CB 1.159 33.022 31.823 0.067 0.000 0.991 30 V HN 0.203 nan 8.190 nan 0.000 0.437 31 Y N 5.441 125.761 120.300 0.034 0.000 1.993 31 Y HA -0.288 4.262 4.550 -0.000 0.000 0.267 31 Y C 2.500 178.430 175.900 0.049 0.000 1.155 31 Y CA 2.436 60.529 58.100 -0.012 0.000 1.105 31 Y CB -0.049 38.366 38.460 -0.075 0.000 0.960 31 Y HN 0.578 nan 8.280 nan 0.000 0.486 32 R N -0.702 119.911 120.500 0.189 0.000 2.267 32 R HA -0.221 4.119 4.340 -0.000 0.000 0.259 32 R C 1.895 178.203 176.300 0.014 0.000 1.192 32 R CA 1.663 57.825 56.100 0.104 0.000 1.013 32 R CB -0.480 29.905 30.300 0.141 0.000 0.877 32 R HN 0.354 nan 8.270 nan 0.000 0.474 33 V N -0.879 119.041 119.914 0.011 0.000 2.492 33 V HA -0.006 4.114 4.120 -0.000 0.000 0.241 33 V C 2.209 178.303 176.094 0.001 0.000 1.041 33 V CA 1.352 63.660 62.300 0.014 0.000 1.057 33 V CB -0.205 31.640 31.823 0.036 0.000 0.711 33 V HN 0.331 nan 8.190 nan 0.000 0.468 34 A N -0.192 122.607 122.820 -0.035 0.000 1.978 34 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 34 A C 2.080 179.619 177.584 -0.075 0.000 1.170 34 A CA 1.773 53.787 52.037 -0.038 0.000 0.636 34 A CB -0.706 18.242 19.000 -0.087 0.000 0.810 34 A HN 0.449 nan 8.150 nan 0.000 0.448 35 F N 0.879 120.605 119.950 -0.373 0.000 2.095 35 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 35 F C 2.503 178.204 175.800 -0.165 0.000 1.104 35 F CA 2.040 59.818 58.000 -0.369 0.000 1.232 35 F CB -0.581 38.111 39.000 -0.515 0.000 0.987 35 F HN 0.394 nan 8.300 nan 0.000 0.475 36 Q N -0.920 118.962 119.800 0.137 0.000 2.369 36 Q HA 0.009 4.349 4.340 -0.000 0.000 0.206 36 Q C 2.212 178.244 176.000 0.054 0.000 0.963 36 Q CA 0.934 56.778 55.803 0.068 0.000 0.894 36 Q CB -0.286 28.457 28.738 0.008 0.000 0.965 36 Q HN 0.437 nan 8.270 nan 0.000 0.475 37 A N 0.339 123.189 122.820 0.050 0.000 1.975 37 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 37 A C 2.223 179.845 177.584 0.063 0.000 1.170 37 A CA 0.537 52.577 52.037 0.006 0.000 0.656 37 A CB -0.110 18.924 19.000 0.058 0.000 0.821 37 A HN 0.170 nan 8.150 nan 0.000 0.449 38 V N 0.829 120.816 119.914 0.122 0.000 2.323 38 V HA -0.190 3.930 4.120 -0.000 0.000 0.244 38 V C 2.374 178.530 176.094 0.102 0.000 1.041 38 V CA 1.293 63.665 62.300 0.121 0.000 1.025 38 V CB -0.854 30.991 31.823 0.035 0.000 0.656 38 V HN 0.446 nan 8.190 nan 0.000 0.451 39 I N -0.044 120.599 120.570 0.121 0.000 2.077 39 I HA -0.289 3.881 4.170 -0.000 0.000 0.231 39 I C 2.666 178.859 176.117 0.126 0.000 1.011 39 I CA 1.926 63.303 61.300 0.128 0.000 1.304 39 I CB -1.218 36.863 38.000 0.135 0.000 1.019 39 I HN 0.304 nan 8.210 nan 0.000 0.388 40 K N 0.785 121.260 120.400 0.124 0.000 2.013 40 K HA -0.272 4.048 4.320 -0.000 0.000 0.225 40 K C 2.132 178.886 176.600 0.256 0.000 1.056 40 K CA 2.195 58.616 56.287 0.222 0.000 0.971 40 K CB -1.063 31.506 32.500 0.116 0.000 0.731 40 K HN 0.480 nan 8.250 nan 0.000 0.450 41 A N 0.567 123.389 122.820 0.003 0.000 1.954 41 A HA -0.233 4.087 4.320 -0.000 0.000 0.222 41 A C 2.489 180.158 177.584 0.142 0.000 1.199 41 A CA 2.859 54.889 52.037 -0.010 0.000 0.657 41 A CB -1.333 17.677 19.000 0.016 0.000 0.823 41 A HN 0.526 nan 8.150 nan 0.000 0.463 42 G N -1.328 107.560 108.800 0.146 0.000 2.418 42 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 42 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 42 G C 1.578 176.586 174.900 0.180 0.000 1.158 42 G CA 0.994 46.181 45.100 0.145 0.000 0.771 42 G HN 0.704 nan 8.290 nan 0.000 0.545 43 Q N -0.313 119.604 119.800 0.195 0.000 1.917 43 Q HA -0.162 4.178 4.340 -0.000 0.000 0.205 43 Q C 2.299 178.423 176.000 0.207 0.000 0.988 43 Q CA 1.607 57.509 55.803 0.164 0.000 0.851 43 Q CB -0.629 28.163 28.738 0.089 0.000 0.916 43 Q HN 0.582 nan 8.270 nan 0.000 0.424 44 Y N 1.126 121.462 120.300 0.061 0.000 2.181 44 Y HA -0.387 4.163 4.550 -0.000 0.000 0.279 44 Y C 2.513 178.445 175.900 0.054 0.000 1.228 44 Y CA 1.006 59.131 58.100 0.042 0.000 1.164 44 Y CB -0.633 37.832 38.460 0.009 0.000 0.959 44 Y HN 0.277 nan 8.280 nan 0.000 0.521 45 A N -0.086 122.881 122.820 0.245 0.000 1.824 45 A HA -0.300 4.020 4.320 -0.000 0.000 0.215 45 A C 1.996 179.669 177.584 0.148 0.000 1.209 45 A CA 1.703 53.840 52.037 0.167 0.000 0.614 45 A CB -1.640 17.453 19.000 0.155 0.000 0.852 45 A HN 0.641 nan 8.150 nan 0.000 0.447 46 Y N 0.750 121.084 120.300 0.056 0.000 2.365 46 Y HA -0.246 4.304 4.550 -0.000 0.000 0.287 46 Y C 2.325 178.237 175.900 0.020 0.000 1.162 46 Y CA 2.183 60.304 58.100 0.035 0.000 1.260 46 Y CB -0.092 38.385 38.460 0.028 0.000 0.976 46 Y HN 0.380 nan 8.280 nan 0.000 0.548 47 R N -0.124 120.418 120.500 0.069 0.000 2.156 47 R HA -0.045 4.295 4.340 -0.000 0.000 0.207 47 R C 0.547 176.797 176.300 -0.083 0.000 1.040 47 R CA 1.352 57.433 56.100 -0.030 0.000 1.013 47 R CB -0.072 30.250 30.300 0.037 0.000 0.931 47 R HN 0.262 nan 8.270 nan 0.000 0.465 48 D N 0.360 120.742 120.400 -0.031 0.000 2.339 48 D HA 0.024 4.664 4.640 -0.000 0.000 0.217 48 D C 1.408 177.682 176.300 -0.043 0.000 1.050 48 D CA 0.190 54.173 54.000 -0.028 0.000 0.856 48 D CB 0.170 40.980 40.800 0.017 0.000 0.922 48 D HN 0.071 nan 8.370 nan 0.000 0.518 49 R N 0.300 120.749 120.500 -0.085 0.000 2.152 49 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 49 R C 1.565 177.808 176.300 -0.095 0.000 1.117 49 R CA 1.177 57.223 56.100 -0.090 0.000 0.981 49 R CB 0.210 30.413 30.300 -0.161 0.000 0.870 49 R HN -0.027 nan 8.270 nan 0.000 0.451 50 R N -0.983 119.439 120.500 -0.130 0.000 2.087 50 R HA 0.158 4.498 4.340 -0.000 0.000 0.216 50 R C 2.106 178.363 176.300 -0.071 0.000 1.114 50 R CA 0.542 56.581 56.100 -0.102 0.000 1.002 50 R CB -0.403 29.822 30.300 -0.126 0.000 0.903 50 R HN 0.084 nan 8.270 nan 0.000 0.445 51 Q N 0.838 120.592 119.800 -0.076 0.000 2.062 51 Q HA -0.267 4.073 4.340 -0.000 0.000 0.209 51 Q C 2.132 178.079 176.000 -0.089 0.000 0.996 51 Q CA 1.932 57.687 55.803 -0.080 0.000 0.859 51 Q CB -0.325 28.369 28.738 -0.074 0.000 0.920 51 Q HN 0.263 nan 8.270 nan 0.000 0.415 52 R N 0.901 121.368 120.500 -0.055 0.000 2.119 52 R HA -0.176 4.164 4.340 -0.000 0.000 0.246 52 R C 2.033 178.369 176.300 0.060 0.000 1.146 52 R CA 1.902 57.997 56.100 -0.008 0.000 0.962 52 R CB 0.012 30.364 30.300 0.088 0.000 0.863 52 R HN 0.136 nan 8.270 nan 0.000 0.442 53 K N -0.723 119.696 120.400 0.031 0.000 2.228 53 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 53 K C 2.046 178.624 176.600 -0.037 0.000 1.051 53 K CA 1.103 57.412 56.287 0.036 0.000 0.960 53 K CB 0.166 32.681 32.500 0.025 0.000 0.743 53 K HN 0.109 nan 8.250 nan 0.000 0.458 54 R N -0.001 120.455 120.500 -0.074 0.000 2.254 54 R HA 0.089 4.429 4.340 -0.000 0.000 0.195 54 R C 1.925 178.124 176.300 -0.169 0.000 0.957 54 R CA 0.425 56.463 56.100 -0.103 0.000 1.024 54 R CB 0.282 30.536 30.300 -0.078 0.000 0.952 54 R HN 0.039 nan 8.270 nan 0.000 0.484 55 Q N -1.087 118.581 119.800 -0.219 0.000 2.376 55 Q HA 0.141 4.481 4.340 -0.000 0.000 0.206 55 Q C 1.121 176.845 176.000 -0.460 0.000 0.921 55 Q CA 0.876 56.488 55.803 -0.317 0.000 0.911 55 Q CB 0.313 28.844 28.738 -0.345 0.000 1.032 55 Q HN 0.342 nan 8.270 nan 0.000 0.510 56 F N -0.037 119.641 119.950 -0.454 0.000 2.615 56 F HA 0.002 4.529 4.527 0.000 0.000 0.297 56 F C 2.435 177.333 175.800 -1.503 0.000 1.124 56 F CA 0.268 57.764 58.000 -0.840 0.000 1.451 56 F CB 0.368 38.963 39.000 -0.676 0.000 1.103 56 F HN -0.034 nan 8.300 nan 0.000 0.569 57 R N 0.685 120.743 120.500 -0.736 0.000 2.052 57 R HA -0.036 4.304 4.340 -0.000 0.000 0.226 57 R C 1.247 177.371 176.300 -0.294 0.000 1.145 57 R CA 1.080 56.882 56.100 -0.497 0.000 0.952 57 R CB -0.621 29.560 30.300 -0.198 0.000 0.847 57 R HN 0.294 nan 8.270 nan 0.000 0.431 58 Q N 1.040 120.695 119.800 -0.242 0.000 2.362 58 Q HA -0.016 4.324 4.340 -0.000 0.000 0.210 58 Q C 1.041 176.931 176.000 -0.183 0.000 0.924 58 Q CA 0.155 55.854 55.803 -0.174 0.000 0.982 58 Q CB 0.223 28.873 28.738 -0.147 0.000 1.028 58 Q HN 0.239 nan 8.270 nan 0.000 0.482 59 L N -2.212 118.882 121.223 -0.215 0.000 2.437 59 L HA 0.066 4.406 4.340 -0.000 0.000 0.188 59 L C 0.932 177.815 176.870 0.021 0.000 1.123 59 L CA 0.319 55.068 54.840 -0.152 0.000 0.981 59 L CB -0.437 41.472 42.059 -0.249 0.000 1.935 59 L HN 0.301 nan 8.230 nan 0.000 0.494 60 W N 1.486 122.824 121.300 0.063 0.000 2.333 60 W HA -0.186 4.474 4.660 0.000 0.000 0.316 60 W C 2.429 178.947 176.519 -0.002 0.000 1.215 60 W CA 0.742 58.117 57.345 0.050 0.000 1.278 60 W CB -1.266 28.243 29.460 0.082 0.000 1.154 60 W HN 0.147 nan 8.180 nan 0.000 0.486 61 I N 1.239 121.917 120.570 0.181 0.000 2.185 61 I HA -0.326 3.844 4.170 -0.000 0.000 0.246 61 I C 2.660 178.689 176.117 -0.147 0.000 1.088 61 I CA 1.998 63.254 61.300 -0.073 0.000 1.347 61 I CB -1.563 36.304 38.000 -0.222 0.000 1.041 61 I HN -0.064 nan 8.210 nan 0.000 0.415 62 A N 0.702 123.473 122.820 -0.082 0.000 1.948 62 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 62 A C 2.411 179.968 177.584 -0.046 0.000 1.177 62 A CA 2.032 54.024 52.037 -0.075 0.000 0.636 62 A CB -0.481 18.488 19.000 -0.051 0.000 0.815 62 A HN 0.493 nan 8.150 nan 0.000 0.449 63 R N -0.538 119.959 120.500 -0.006 0.000 2.064 63 R HA 0.093 4.433 4.340 -0.000 0.000 0.221 63 R C 1.829 178.098 176.300 -0.051 0.000 1.136 63 R CA 1.058 57.142 56.100 -0.027 0.000 0.980 63 R CB -1.010 29.282 30.300 -0.014 0.000 0.876 63 R HN 0.401 nan 8.270 nan 0.000 0.437 64 I N 2.891 123.466 120.570 0.009 0.000 2.181 64 I HA -0.328 3.842 4.170 -0.000 0.000 0.247 64 I C 2.139 178.315 176.117 0.098 0.000 1.081 64 I CA 1.704 63.057 61.300 0.088 0.000 1.340 64 I CB -1.581 36.624 38.000 0.341 0.000 1.036 64 I HN 0.238 nan 8.210 nan 0.000 0.417 65 N N 1.141 119.875 118.700 0.058 0.000 2.149 65 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 65 N C 1.743 177.269 175.510 0.026 0.000 1.019 65 N CA 1.962 55.055 53.050 0.072 0.000 0.857 65 N CB -0.049 38.397 38.487 -0.069 0.000 0.997 65 N HN 0.409 nan 8.380 nan 0.000 0.426 66 A N -0.235 122.573 122.820 -0.020 0.000 1.935 66 A HA 0.348 4.668 4.320 -0.000 0.000 0.214 66 A C 2.189 179.746 177.584 -0.044 0.000 1.178 66 A CA 1.220 53.239 52.037 -0.029 0.000 0.640 66 A CB -0.767 18.210 19.000 -0.038 0.000 0.825 66 A HN 0.346 nan 8.150 nan 0.000 0.447 67 A N -0.327 122.431 122.820 -0.104 0.000 2.119 67 A HA 0.335 4.655 4.320 -0.000 0.000 0.217 67 A C 2.251 179.896 177.584 0.101 0.000 1.153 67 A CA 1.576 53.529 52.037 -0.141 0.000 0.692 67 A CB -0.545 18.096 19.000 -0.599 0.000 0.799 67 A HN 0.817 nan 8.150 nan 0.000 0.458 68 A N -0.187 122.638 122.820 0.009 0.000 1.878 68 A HA 0.041 4.361 4.320 -0.000 0.000 0.213 68 A C 2.100 179.663 177.584 -0.035 0.000 1.192 68 A CA 1.456 53.408 52.037 -0.141 0.000 0.619 68 A CB -0.347 18.430 19.000 -0.371 0.000 0.837 68 A HN 0.372 nan 8.150 nan 0.000 0.446 69 R N -0.604 119.896 120.500 -0.000 0.000 2.193 69 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 69 R C 1.741 178.052 176.300 0.017 0.000 1.110 69 R CA 1.722 57.833 56.100 0.018 0.000 0.988 69 R CB -0.287 30.025 30.300 0.020 0.000 0.871 69 R HN 0.484 nan 8.270 nan 0.000 0.458 70 Q N -1.331 118.480 119.800 0.018 0.000 2.247 70 Q HA 0.197 4.537 4.340 -0.000 0.000 0.211 70 Q C -0.060 175.963 176.000 0.038 0.000 0.861 70 Q CA 0.352 56.167 55.803 0.021 0.000 0.949 70 Q CB 0.446 29.190 28.738 0.009 0.000 1.115 70 Q HN 0.214 nan 8.270 nan 0.000 0.507 71 N N -0.997 117.734 118.700 0.053 0.000 2.291 71 N HA 0.333 5.073 4.740 -0.000 0.000 0.244 71 N C 0.058 175.592 175.510 0.040 0.000 1.216 71 N CA 0.585 53.672 53.050 0.061 0.000 0.879 71 N CB 0.932 39.487 38.487 0.114 0.000 1.167 71 N HN 0.221 nan 8.380 nan 0.000 0.515 72 G N 0.212 109.032 108.800 0.033 0.000 2.483 72 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.196 72 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.196 72 G C -0.714 174.209 174.900 0.039 0.000 2.335 72 G CA -0.196 44.925 45.100 0.034 0.000 1.576 72 G HN 0.212 nan 8.290 nan 0.000 0.499 73 I N 2.419 123.019 120.570 0.050 0.000 2.525 73 I HA 0.727 4.897 4.170 -0.000 0.000 0.301 73 I C 1.031 177.191 176.117 0.071 0.000 0.992 73 I CA 0.042 61.385 61.300 0.073 0.000 1.162 73 I CB 1.908 39.975 38.000 0.113 0.000 1.332 73 I HN 0.863 nan 8.210 nan 0.000 0.458 74 S N 5.578 121.330 115.700 0.088 0.000 2.626 74 S HA 0.035 4.505 4.470 -0.000 0.000 0.257 74 S C 1.108 175.818 174.600 0.183 0.000 1.288 74 S CA 0.275 58.542 58.200 0.111 0.000 0.980 74 S CB 0.115 63.382 63.200 0.110 0.000 0.975 74 S HN 0.680 nan 8.310 nan 0.000 0.577 75 Y N 1.004 121.361 120.300 0.095 0.000 2.163 75 Y HA -0.050 4.500 4.550 -0.000 0.000 0.288 75 Y C 2.952 178.972 175.900 0.200 0.000 1.136 75 Y CA 2.271 60.474 58.100 0.172 0.000 1.147 75 Y CB -1.086 37.449 38.460 0.124 0.000 0.987 75 Y HN 0.809 nan 8.280 nan 0.000 0.509 76 S N 0.243 116.040 115.700 0.160 0.000 2.377 76 S HA -0.287 4.183 4.470 -0.000 0.000 0.224 76 S C 1.902 176.493 174.600 -0.016 0.000 1.042 76 S CA 2.150 60.378 58.200 0.047 0.000 1.086 76 S CB -0.445 62.813 63.200 0.097 0.000 0.995 76 S HN 0.568 nan 8.310 nan 0.000 0.428 77 K N -0.550 119.877 120.400 0.045 0.000 2.525 77 K HA 0.114 4.434 4.320 -0.000 0.000 0.192 77 K C 1.317 177.957 176.600 0.067 0.000 1.029 77 K CA 0.117 56.426 56.287 0.037 0.000 1.029 77 K CB -0.106 32.425 32.500 0.051 0.000 0.814 77 K HN 0.527 nan 8.250 nan 0.000 0.503 78 F N 1.193 121.074 119.950 -0.116 0.000 2.090 78 F HA -0.112 4.415 4.527 -0.000 0.000 0.281 78 F C 2.092 177.798 175.800 -0.156 0.000 1.157 78 F CA 0.546 58.475 58.000 -0.118 0.000 1.130 78 F CB -0.118 38.835 39.000 -0.079 0.000 1.034 78 F HN -0.142 nan 8.300 nan 0.000 0.491 79 I N 1.562 121.906 120.570 -0.377 0.000 2.229 79 I HA -0.403 3.767 4.170 -0.000 0.000 0.250 79 I C 1.935 177.872 176.117 -0.300 0.000 1.096 79 I CA 2.182 63.228 61.300 -0.424 0.000 1.358 79 I CB -1.327 36.490 38.000 -0.305 0.000 1.047 79 I HN 0.543 nan 8.210 nan 0.000 0.422 80 N N 0.827 119.400 118.700 -0.212 0.000 2.000 80 N HA -0.203 4.537 4.740 -0.000 0.000 0.198 80 N C 1.970 177.388 175.510 -0.154 0.000 1.057 80 N CA 2.073 55.038 53.050 -0.142 0.000 0.858 80 N CB -0.486 37.947 38.487 -0.090 0.000 1.057 80 N HN 0.498 nan 8.380 nan 0.000 0.423 81 G N 1.002 109.708 108.800 -0.157 0.000 2.501 81 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.220 81 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.220 81 G C 1.639 176.414 174.900 -0.209 0.000 1.114 81 G CA 0.380 45.391 45.100 -0.149 0.000 0.757 81 G HN 0.261 nan 8.290 nan 0.000 0.559 82 L N -0.681 120.353 121.223 -0.314 0.000 2.034 82 L HA 0.083 4.423 4.340 -0.000 0.000 0.203 82 L C 2.813 179.563 176.870 -0.199 0.000 1.074 82 L CA 1.210 55.855 54.840 -0.325 0.000 0.748 82 L CB -0.397 41.370 42.059 -0.486 0.000 0.905 82 L HN 0.123 nan 8.230 nan 0.000 0.439 83 K N 0.172 120.468 120.400 -0.173 0.000 2.009 83 K HA -0.178 4.141 4.320 -0.000 0.000 0.210 83 K C 2.142 178.687 176.600 -0.092 0.000 1.049 83 K CA 1.302 57.522 56.287 -0.112 0.000 0.929 83 K CB 0.102 32.546 32.500 -0.093 0.000 0.714 83 K HN 0.023 nan 8.250 nan 0.000 0.440 84 K N 0.041 120.386 120.400 -0.093 0.000 2.281 84 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 84 K C 1.217 177.775 176.600 -0.071 0.000 1.046 84 K CA 0.935 57.179 56.287 -0.072 0.000 0.938 84 K CB -0.146 32.313 32.500 -0.067 0.000 0.737 84 K HN 0.171 nan 8.250 nan 0.000 0.458 85 A N 1.839 124.605 122.820 -0.089 0.000 2.426 85 A HA 0.088 4.408 4.320 -0.000 0.000 0.247 85 A C 0.023 177.566 177.584 -0.068 0.000 1.389 85 A CA 0.175 52.164 52.037 -0.081 0.000 1.129 85 A CB -0.541 18.398 19.000 -0.102 0.000 0.928 85 A HN 0.210 nan 8.150 nan 0.000 0.557 86 S N -1.286 114.379 115.700 -0.058 0.000 3.177 86 S HA -0.089 4.381 4.470 -0.000 0.000 0.853 86 S C 0.789 175.359 174.600 -0.050 0.000 1.035 86 S CA 0.472 58.644 58.200 -0.047 0.000 1.238 86 S CB -1.711 61.466 63.200 -0.039 0.000 0.919 86 S HN 1.982 nan 8.310 nan 0.000 0.291 87 V N 2.852 122.740 119.914 -0.044 0.000 0.691 87 V HA -0.293 3.827 4.120 -0.000 0.000 0.092 87 V C 0.856 176.919 176.094 -0.053 0.000 0.771 87 V CA 1.774 64.049 62.300 -0.041 0.000 3.097 87 V CB -1.525 30.278 31.823 -0.034 0.000 0.183 87 V HN 2.221 nan 8.190 nan 0.000 0.069 88 E N -0.508 119.663 120.200 -0.048 0.000 7.054 88 E HA -0.197 4.153 4.350 -0.000 0.000 0.352 88 E C -0.307 176.257 176.600 -0.059 0.000 0.918 88 E CA 1.097 57.463 56.400 -0.056 0.000 1.185 88 E CB -0.700 28.956 29.700 -0.074 0.000 0.924 88 E HN 0.704 nan 8.360 nan 0.000 0.289 89 I N 2.787 123.333 120.570 -0.041 0.000 4.398 89 I HA -0.047 4.123 4.170 -0.000 0.000 0.310 89 I C 0.599 176.707 176.117 -0.016 0.000 1.232 89 I CA 0.833 62.116 61.300 -0.029 0.000 1.312 89 I CB -0.400 37.593 38.000 -0.011 0.000 1.347 89 I HN 0.584 nan 8.210 nan 0.000 0.454 90 D N 2.055 122.444 120.400 -0.019 0.000 3.059 90 D HA -0.233 4.407 4.640 -0.000 0.000 0.222 90 D C 0.268 176.560 176.300 -0.013 0.000 1.185 90 D CA 0.794 54.784 54.000 -0.017 0.000 0.904 90 D CB -0.788 40.006 40.800 -0.010 0.000 1.122 90 D HN 0.406 nan 8.370 nan 0.000 0.410 91 R N -2.277 118.223 120.500 0.000 0.000 3.472 91 R HA -0.267 4.073 4.340 -0.000 0.000 0.618 91 R C 0.875 177.193 176.300 0.029 0.000 0.316 91 R CA 1.282 57.387 56.100 0.008 0.000 1.901 91 R CB -0.551 29.718 30.300 -0.052 0.000 0.965 91 R HN 0.222 nan 8.270 nan 0.000 0.608 92 K N 0.630 121.077 120.400 0.078 0.000 2.314 92 K HA 0.077 4.397 4.320 -0.000 0.000 0.198 92 K C 1.992 178.501 176.600 -0.151 0.000 1.045 92 K CA 1.090 57.476 56.287 0.166 0.000 0.988 92 K CB 0.073 32.833 32.500 0.433 0.000 0.783 92 K HN 0.483 nan 8.250 nan 0.000 0.484 93 I N 0.608 120.779 120.570 -0.664 0.000 2.277 93 I HA -0.160 4.010 4.170 -0.000 0.000 0.243 93 I C 1.255 177.005 176.117 -0.611 0.000 1.094 93 I CA 1.149 61.651 61.300 -1.331 0.000 1.393 93 I CB 0.196 37.265 38.000 -1.552 0.000 1.078 93 I HN 0.077 nan 8.210 nan 0.000 0.417 94 L N 1.491 122.507 121.223 -0.345 0.000 2.675 94 L HA 0.033 4.373 4.340 -0.000 0.000 0.238 94 L C 1.871 178.697 176.870 -0.074 0.000 1.155 94 L CA 0.487 55.212 54.840 -0.191 0.000 0.881 94 L CB -0.670 41.312 42.059 -0.130 0.000 1.008 94 L HN 0.353 nan 8.230 nan 0.000 0.443 95 A N -0.226 122.564 122.820 -0.050 0.000 2.379 95 A HA -0.005 4.315 4.320 -0.000 0.000 0.236 95 A C 1.448 179.040 177.584 0.014 0.000 1.272 95 A CA 0.258 52.368 52.037 0.122 0.000 0.886 95 A CB -0.321 18.843 19.000 0.274 0.000 0.962 95 A HN 0.481 nan 8.150 nan 0.000 0.504 96 D N 0.171 120.506 120.400 -0.109 0.000 2.363 96 D HA -0.141 4.499 4.640 -0.000 0.000 0.220 96 D C 1.374 177.676 176.300 0.003 0.000 0.994 96 D CA 0.802 54.749 54.000 -0.088 0.000 0.890 96 D CB -0.707 39.994 40.800 -0.166 0.000 0.906 96 D HN 0.619 nan 8.370 nan 0.000 0.530 97 I N -3.039 117.533 120.570 0.003 0.000 3.241 97 I HA 0.094 4.264 4.170 -0.000 0.000 0.280 97 I C 1.755 177.924 176.117 0.086 0.000 1.320 97 I CA 0.578 61.921 61.300 0.072 0.000 1.413 97 I CB -0.326 37.721 38.000 0.080 0.000 1.060 97 I HN 0.036 nan 8.210 nan 0.000 0.500 98 A N 0.717 123.480 122.820 -0.094 0.000 2.235 98 A HA 0.159 4.479 4.320 -0.000 0.000 0.208 98 A C 2.099 179.551 177.584 -0.220 0.000 1.172 98 A CA 0.955 52.704 52.037 -0.480 0.000 0.786 98 A CB -0.294 18.089 19.000 -1.029 0.000 0.804 98 A HN 0.399 nan 8.150 nan 0.000 0.479 99 V N -2.043 117.871 119.914 -0.000 0.000 2.788 99 V HA 0.066 4.186 4.120 -0.000 0.000 0.241 99 V C 1.846 177.946 176.094 0.011 0.000 1.083 99 V CA 0.939 63.252 62.300 0.022 0.000 1.103 99 V CB -0.553 31.332 31.823 0.104 0.000 0.800 99 V HN 0.483 nan 8.190 nan 0.000 0.476 100 F N 0.078 120.002 119.950 -0.043 0.000 2.213 100 F HA 0.239 4.766 4.527 -0.000 0.000 0.272 100 F C 1.252 177.050 175.800 -0.004 0.000 1.095 100 F CA 0.618 58.606 58.000 -0.020 0.000 1.128 100 F CB -0.294 38.696 39.000 -0.016 0.000 1.091 100 F HN -0.013 nan 8.300 nan 0.000 0.530 101 D N 0.897 121.441 120.400 0.240 0.000 2.517 101 D HA 0.101 4.741 4.640 -0.000 0.000 0.220 101 D C 0.894 177.279 176.300 0.142 0.000 1.158 101 D CA 0.173 54.262 54.000 0.148 0.000 0.992 101 D CB 0.287 41.161 40.800 0.124 0.000 1.058 101 D HN 0.162 nan 8.370 nan 0.000 0.516 102 K N 0.722 121.187 120.400 0.109 0.000 2.152 102 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 102 K C 1.905 178.600 176.600 0.158 0.000 1.048 102 K CA 0.904 57.264 56.287 0.121 0.000 0.933 102 K CB 0.252 32.791 32.500 0.064 0.000 0.721 102 K HN 0.223 nan 8.250 nan 0.000 0.447 103 V N 1.285 121.266 119.914 0.111 0.000 2.295 103 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 103 V C 2.388 178.546 176.094 0.106 0.000 1.049 103 V CA 2.039 64.395 62.300 0.093 0.000 1.024 103 V CB -0.962 30.900 31.823 0.065 0.000 0.648 103 V HN 0.357 nan 8.190 nan 0.000 0.447 104 A N -0.215 122.677 122.820 0.119 0.000 1.892 104 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 104 A C 2.162 179.836 177.584 0.150 0.000 1.188 104 A CA 2.305 54.410 52.037 0.114 0.000 0.631 104 A CB -0.813 18.255 19.000 0.115 0.000 0.822 104 A HN 0.537 nan 8.150 nan 0.000 0.447 105 F N 0.686 120.672 119.950 0.060 0.000 2.186 105 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 105 F C 2.532 178.380 175.800 0.081 0.000 1.090 105 F CA 2.018 60.066 58.000 0.080 0.000 1.307 105 F CB -0.324 38.715 39.000 0.066 0.000 1.019 105 F HN 0.192 nan 8.300 nan 0.000 0.489 106 T N -0.017 114.645 114.554 0.179 0.000 2.788 106 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 106 T C 2.009 176.713 174.700 0.006 0.000 1.044 106 T CA 1.320 63.473 62.100 0.088 0.000 1.139 106 T CB -0.478 68.451 68.868 0.103 0.000 0.867 106 T HN 0.349 nan 8.240 nan 0.000 0.454 107 A N 0.298 123.123 122.820 0.008 0.000 2.123 107 A HA 0.304 4.624 4.320 -0.000 0.000 0.214 107 A C 2.003 179.560 177.584 -0.045 0.000 1.152 107 A CA 0.354 52.385 52.037 -0.010 0.000 0.728 107 A CB -0.454 18.549 19.000 0.005 0.000 0.814 107 A HN 0.497 nan 8.150 nan 0.000 0.464 108 L N -0.295 120.877 121.223 -0.086 0.000 2.610 108 L HA 0.022 4.362 4.340 -0.000 0.000 0.232 108 L C 1.312 178.096 176.870 -0.143 0.000 1.149 108 L CA 0.343 55.103 54.840 -0.133 0.000 0.872 108 L CB 0.241 42.206 42.059 -0.157 0.000 0.992 108 L HN 0.217 nan 8.230 nan 0.000 0.447 109 V N -1.380 118.471 119.914 -0.105 0.000 3.431 109 V HA -0.040 4.080 4.120 -0.000 0.000 0.253 109 V C 2.071 178.169 176.094 0.007 0.000 1.184 109 V CA 0.811 63.128 62.300 0.029 0.000 1.104 109 V CB 0.734 32.553 31.823 -0.005 0.000 0.799 109 V HN 0.371 nan 8.190 nan 0.000 0.462 110 E N 1.620 121.808 120.200 -0.019 0.000 2.072 110 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 110 E C 2.020 178.602 176.600 -0.030 0.000 0.985 110 E CA 1.665 58.056 56.400 -0.015 0.000 0.801 110 E CB -0.175 29.518 29.700 -0.013 0.000 0.750 110 E HN 0.369 nan 8.360 nan 0.000 0.452 111 K N -0.003 120.367 120.400 -0.050 0.000 2.211 111 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 111 K C 1.686 178.233 176.600 -0.089 0.000 1.050 111 K CA 1.193 57.440 56.287 -0.066 0.000 0.945 111 K CB -0.461 31.992 32.500 -0.078 0.000 0.732 111 K HN 0.224 nan 8.250 nan 0.000 0.451 112 A N 0.800 123.558 122.820 -0.103 0.000 1.840 112 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 112 A C 1.794 179.339 177.584 -0.066 0.000 1.198 112 A CA 1.447 53.403 52.037 -0.135 0.000 0.608 112 A CB -0.404 18.490 19.000 -0.176 0.000 0.839 112 A HN 0.288 nan 8.150 nan 0.000 0.443 113 K N 0.190 120.579 120.400 -0.019 0.000 2.442 113 K HA -0.031 4.289 4.320 -0.000 0.000 0.199 113 K C 2.014 178.604 176.600 -0.017 0.000 1.044 113 K CA 0.634 56.918 56.287 -0.005 0.000 0.941 113 K CB -0.288 32.220 32.500 0.012 0.000 0.759 113 K HN 0.481 nan 8.250 nan 0.000 0.472 114 A N 1.618 124.420 122.820 -0.030 0.000 1.845 114 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 114 A C 2.374 179.940 177.584 -0.030 0.000 1.195 114 A CA 1.959 53.979 52.037 -0.029 0.000 0.616 114 A CB -0.696 18.283 19.000 -0.035 0.000 0.832 114 A HN 0.325 nan 8.150 nan 0.000 0.443 115 A N -1.146 121.649 122.820 -0.042 0.000 1.970 115 A HA 0.138 4.458 4.320 -0.000 0.000 0.216 115 A C 2.075 179.639 177.584 -0.034 0.000 1.170 115 A CA 1.354 53.367 52.037 -0.040 0.000 0.645 115 A CB -0.564 18.405 19.000 -0.052 0.000 0.816 115 A HN 0.607 nan 8.150 nan 0.000 0.447 116 L N -0.302 120.900 121.223 -0.036 0.000 2.081 116 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 116 L C 1.573 178.434 176.870 -0.014 0.000 1.080 116 L CA 1.591 56.416 54.840 -0.025 0.000 0.754 116 L CB -0.536 41.513 42.059 -0.017 0.000 0.893 116 L HN 0.401 nan 8.230 nan 0.000 0.433 117 A N 0.000 122.812 122.820 -0.013 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 117 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486