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 2z4l_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 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 2 R N -0.279 120.218 120.500 -0.004 0.000 2.944 2 R HA 0.456 4.796 4.340 -0.000 0.000 0.279 2 R C -0.422 175.874 176.300 -0.006 0.000 1.048 2 R CA 0.734 56.831 56.100 -0.005 0.000 1.196 2 R CB 0.400 30.697 30.300 -0.006 0.000 1.134 2 R HN 0.366 nan 8.270 nan 0.000 0.525 3 V N 2.639 122.549 119.914 -0.007 0.000 2.686 3 V HA 0.154 4.274 4.120 -0.000 0.000 0.306 3 V C 0.802 176.890 176.094 -0.010 0.000 1.065 3 V CA -0.744 61.551 62.300 -0.007 0.000 0.894 3 V CB 1.852 33.671 31.823 -0.006 0.000 1.004 3 V HN 0.889 nan 8.190 nan 0.000 0.424 4 K N 2.399 122.792 120.400 -0.011 0.000 2.030 4 K HA -0.177 4.143 4.320 -0.000 0.000 0.222 4 K C 1.129 177.717 176.600 -0.019 0.000 1.056 4 K CA 1.984 58.263 56.287 -0.015 0.000 0.957 4 K CB -0.120 32.372 32.500 -0.014 0.000 0.727 4 K HN 0.593 nan 8.250 nan 0.000 0.452 5 R N -0.043 120.446 120.500 -0.018 0.000 3.158 5 R HA -0.219 4.121 4.340 -0.000 0.000 0.244 5 R C 0.005 176.284 176.300 -0.036 0.000 0.900 5 R CA 0.442 56.528 56.100 -0.023 0.000 0.618 5 R CB -1.506 28.782 30.300 -0.020 0.000 1.061 5 R HN 0.581 nan 8.270 nan 0.000 0.471 6 G N -0.765 108.012 108.800 -0.038 0.000 2.890 6 G HA2 0.186 4.146 3.960 -0.000 0.000 0.199 6 G HA3 0.186 4.146 3.960 -0.000 0.000 0.199 6 G C 1.045 175.909 174.900 -0.059 0.000 1.729 6 G CA 0.102 45.171 45.100 -0.052 0.000 0.767 6 G HN 0.344 nan 8.290 nan 0.000 0.804 7 V N 0.320 120.206 119.914 -0.047 0.000 2.363 7 V HA -0.266 3.854 4.120 -0.000 0.000 0.254 7 V C 2.633 178.705 176.094 -0.037 0.000 1.074 7 V CA 2.363 64.638 62.300 -0.043 0.000 1.069 7 V CB -0.904 30.902 31.823 -0.028 0.000 0.659 7 V HN 0.425 nan 8.190 nan 0.000 0.455 8 I N 1.774 122.329 120.570 -0.026 0.000 2.194 8 I HA -0.172 3.998 4.170 -0.000 0.000 0.246 8 I C 2.457 178.568 176.117 -0.011 0.000 1.093 8 I CA 1.965 63.258 61.300 -0.012 0.000 1.355 8 I CB -0.897 37.099 38.000 -0.006 0.000 1.046 8 I HN 0.393 nan 8.210 nan 0.000 0.413 9 A N 1.490 124.287 122.820 -0.039 0.000 1.825 9 A HA -0.205 4.115 4.320 -0.000 0.000 0.214 9 A C 2.271 179.795 177.584 -0.100 0.000 1.206 9 A CA 1.828 53.830 52.037 -0.057 0.000 0.609 9 A CB -0.913 18.016 19.000 -0.119 0.000 0.851 9 A HN 0.606 nan 8.150 nan 0.000 0.445 10 R N 0.244 120.620 120.500 -0.208 0.000 2.395 10 R HA 0.244 4.584 4.340 -0.000 0.000 0.202 10 R C 1.266 177.547 176.300 -0.033 0.000 1.088 10 R CA 1.163 57.133 56.100 -0.217 0.000 1.090 10 R CB -0.503 29.668 30.300 -0.214 0.000 0.876 10 R HN 0.351 nan 8.270 nan 0.000 0.477 11 A N 2.153 124.973 122.820 0.000 0.000 1.884 11 A HA -0.034 4.286 4.320 -0.000 0.000 0.212 11 A C 2.083 179.702 177.584 0.059 0.000 1.265 11 A CA 0.517 52.568 52.037 0.023 0.000 0.626 11 A CB -0.307 18.700 19.000 0.012 0.000 0.943 11 A HN 0.501 nan 8.150 nan 0.000 0.466 12 R N -0.967 119.579 120.500 0.078 0.000 2.193 12 R HA -0.122 4.218 4.340 -0.000 0.000 0.229 12 R C 1.917 178.295 176.300 0.130 0.000 1.110 12 R CA 1.492 57.651 56.100 0.098 0.000 0.988 12 R CB -0.880 29.489 30.300 0.114 0.000 0.871 12 R HN 0.688 nan 8.270 nan 0.000 0.458 13 H N 1.405 120.456 119.070 -0.032 0.000 2.274 13 H HA -0.111 4.445 4.556 -0.000 0.000 0.296 13 H C 1.921 177.240 175.328 -0.015 0.000 1.061 13 H CA 2.180 58.150 56.048 -0.130 0.000 1.226 13 H CB 0.009 29.611 29.762 -0.268 0.000 1.370 13 H HN 0.167 nan 8.280 nan 0.000 0.507 14 K N 0.856 121.327 120.400 0.118 0.000 2.059 14 K HA -0.192 4.128 4.320 -0.000 0.000 0.212 14 K C 2.325 178.956 176.600 0.053 0.000 1.050 14 K CA 1.415 57.744 56.287 0.069 0.000 0.927 14 K CB 0.009 32.534 32.500 0.042 0.000 0.714 14 K HN 0.046 nan 8.250 nan 0.000 0.447 15 K N 0.760 121.190 120.400 0.050 0.000 2.030 15 K HA -0.249 4.071 4.320 -0.000 0.000 0.222 15 K C 1.979 178.590 176.600 0.019 0.000 1.056 15 K CA 2.214 58.519 56.287 0.030 0.000 0.957 15 K CB -0.474 32.046 32.500 0.033 0.000 0.727 15 K HN 0.071 nan 8.250 nan 0.000 0.452 16 I N 1.161 121.755 120.570 0.040 0.000 2.099 16 I HA -0.260 3.910 4.170 -0.000 0.000 0.239 16 I C 1.535 177.667 176.117 0.025 0.000 1.066 16 I CA 0.637 61.942 61.300 0.008 0.000 1.324 16 I CB -0.688 37.349 38.000 0.061 0.000 1.037 16 I HN 0.192 nan 8.210 nan 0.000 0.401 17 L N 1.468 122.747 121.223 0.094 0.000 2.752 17 L HA -0.038 4.302 4.340 -0.000 0.000 0.251 17 L C 1.016 177.891 176.870 0.009 0.000 1.436 17 L CA 1.106 55.990 54.840 0.073 0.000 1.181 17 L CB -1.300 40.830 42.059 0.119 0.000 1.414 17 L HN 0.351 nan 8.230 nan 0.000 0.448 18 K N -0.188 120.188 120.400 -0.039 0.000 2.432 18 K HA 0.020 4.340 4.320 -0.000 0.000 0.143 18 K C 1.024 177.558 176.600 -0.109 0.000 2.184 18 K CA 0.143 56.392 56.287 -0.062 0.000 1.300 18 K CB -0.204 32.278 32.500 -0.030 0.000 2.435 18 K HN 0.415 nan 8.250 nan 0.000 0.512 19 Q N 0.439 120.183 119.800 -0.092 0.000 2.557 19 Q HA 0.086 4.426 4.340 -0.000 0.000 0.217 19 Q C 1.054 176.933 176.000 -0.202 0.000 0.978 19 Q CA 0.864 56.611 55.803 -0.093 0.000 0.950 19 Q CB 0.498 29.208 28.738 -0.047 0.000 0.991 19 Q HN 0.374 nan 8.270 nan 0.000 0.533 20 A N 0.067 122.667 122.820 -0.366 0.000 2.211 20 A HA 0.068 4.388 4.320 -0.000 0.000 0.208 20 A C 0.384 177.370 177.584 -0.996 0.000 1.250 20 A CA -0.308 51.177 52.037 -0.921 0.000 0.935 20 A CB 0.515 19.275 19.000 -0.400 0.000 0.982 20 A HN -0.051 nan 8.150 nan 0.000 0.490 21 K N 1.083 121.219 120.400 -0.441 0.000 2.365 21 K HA 0.123 4.443 4.320 -0.000 0.000 0.268 21 K C 0.987 177.435 176.600 -0.252 0.000 1.173 21 K CA 1.168 57.298 56.287 -0.261 0.000 1.204 21 K CB -0.398 32.021 32.500 -0.134 0.000 0.832 21 K HN 0.790 nan 8.250 nan 0.000 0.481 22 G N 3.070 111.775 108.800 -0.159 0.000 2.901 22 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.194 22 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.194 22 G C -0.173 174.861 174.900 0.223 0.000 1.020 22 G CA -0.648 44.466 45.100 0.025 0.000 0.787 22 G HN 0.532 nan 8.290 nan 0.000 0.477 23 Y N 0.711 121.048 120.300 0.062 0.000 2.411 23 Y HA 0.488 5.038 4.550 -0.000 0.000 0.333 23 Y C 1.000 176.972 175.900 0.120 0.000 1.186 23 Y CA -1.207 56.942 58.100 0.081 0.000 1.381 23 Y CB 0.511 39.003 38.460 0.053 0.000 1.273 23 Y HN 0.212 nan 8.280 nan 0.000 0.546 24 Y N 2.118 122.524 120.300 0.176 0.000 2.385 24 Y HA 0.367 4.917 4.550 -0.000 0.000 0.346 24 Y C 0.751 176.706 175.900 0.092 0.000 1.270 24 Y CA 0.360 58.520 58.100 0.100 0.000 1.472 24 Y CB 0.165 38.663 38.460 0.064 0.000 1.354 24 Y HN 0.868 nan 8.280 nan 0.000 0.611 25 G N 1.963 110.190 108.800 -0.955 0.000 2.749 25 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.242 25 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.242 25 G C 0.813 175.567 174.900 -0.243 0.000 1.364 25 G CA 0.206 44.870 45.100 -0.727 0.000 0.888 25 G HN 1.643 nan 8.290 nan 0.000 0.566 26 A N -0.598 122.124 122.820 -0.164 0.000 2.104 26 A HA -0.176 4.144 4.320 -0.000 0.000 0.223 26 A C 2.447 180.024 177.584 -0.011 0.000 1.164 26 A CA 2.376 54.378 52.037 -0.059 0.000 0.659 26 A CB -0.448 18.531 19.000 -0.036 0.000 0.808 26 A HN 0.783 nan 8.150 nan 0.000 0.465 27 R N -0.504 119.998 120.500 0.003 0.000 2.204 27 R HA -0.135 4.205 4.340 -0.000 0.000 0.253 27 R C 1.044 177.393 176.300 0.082 0.000 1.172 27 R CA 1.643 57.804 56.100 0.101 0.000 0.994 27 R CB -0.262 30.163 30.300 0.207 0.000 0.874 27 R HN 0.505 nan 8.270 nan 0.000 0.462 28 S N -0.418 115.297 115.700 0.025 0.000 2.650 28 S HA 0.126 4.596 4.470 -0.000 0.000 0.240 28 S C -0.340 174.252 174.600 -0.014 0.000 1.007 28 S CA -0.443 57.734 58.200 -0.039 0.000 0.984 28 S CB 0.474 63.646 63.200 -0.046 0.000 0.910 28 S HN 0.338 nan 8.310 nan 0.000 0.509 29 R N -0.213 120.292 120.500 0.009 0.000 3.190 29 R HA 0.619 4.959 4.340 -0.000 0.000 0.244 29 R C -0.811 175.513 176.300 0.040 0.000 1.788 29 R CA -0.384 55.729 56.100 0.022 0.000 1.160 29 R CB 0.060 30.367 30.300 0.010 0.000 1.494 29 R HN 0.018 nan 8.270 nan 0.000 0.499 30 V N 1.659 121.621 119.914 0.080 0.000 7.174 30 V HA 0.107 4.227 4.120 -0.000 0.000 0.052 30 V C -1.470 174.762 176.094 0.230 0.000 0.784 30 V CA 0.941 63.310 62.300 0.116 0.000 0.508 30 V CB 0.028 31.898 31.823 0.077 0.000 0.928 30 V HN 0.691 nan 8.190 nan 0.000 0.747 31 Y N 0.214 120.530 120.300 0.027 0.000 2.185 31 Y HA 0.127 4.677 4.550 -0.000 0.000 0.079 31 Y C 1.729 177.660 175.900 0.050 0.000 1.009 31 Y CA 1.183 59.293 58.100 0.017 0.000 1.733 31 Y CB -0.737 37.701 38.460 -0.037 0.000 1.064 31 Y HN 0.335 nan 8.280 nan 0.000 0.188 32 R N 0.771 121.192 120.500 -0.132 0.000 2.208 32 R HA -0.228 4.112 4.340 -0.000 0.000 0.262 32 R C 1.822 178.036 176.300 -0.143 0.000 1.166 32 R CA 3.045 59.009 56.100 -0.226 0.000 0.987 32 R CB -0.657 29.605 30.300 -0.063 0.000 0.887 32 R HN 0.505 nan 8.270 nan 0.000 0.459 33 V N -3.373 116.508 119.914 -0.055 0.000 2.575 33 V HA 0.200 4.320 4.120 -0.000 0.000 0.242 33 V C 2.107 178.212 176.094 0.018 0.000 1.045 33 V CA 1.168 63.461 62.300 -0.012 0.000 1.065 33 V CB -0.420 31.405 31.823 0.003 0.000 0.717 33 V HN 0.224 nan 8.190 nan 0.000 0.467 34 A N -0.110 122.724 122.820 0.023 0.000 1.978 34 A HA -0.135 4.186 4.320 -0.000 0.000 0.220 34 A C 2.046 179.635 177.584 0.008 0.000 1.170 34 A CA 2.157 54.224 52.037 0.050 0.000 0.636 34 A CB -0.929 18.107 19.000 0.060 0.000 0.810 34 A HN 0.661 nan 8.150 nan 0.000 0.448 35 F N 0.542 120.341 119.950 -0.251 0.000 2.060 35 F HA -0.166 4.361 4.527 0.000 0.000 0.295 35 F C 2.523 178.228 175.800 -0.159 0.000 1.120 35 F CA 2.207 60.031 58.000 -0.293 0.000 1.205 35 F CB -0.325 38.330 39.000 -0.575 0.000 0.986 35 F HN 0.295 nan 8.300 nan 0.000 0.470 36 Q N -0.206 119.670 119.800 0.127 0.000 2.500 36 Q HA -0.053 4.287 4.340 -0.000 0.000 0.213 36 Q C 1.975 177.985 176.000 0.016 0.000 0.974 36 Q CA 0.616 56.456 55.803 0.062 0.000 0.918 36 Q CB -0.245 28.507 28.738 0.024 0.000 0.980 36 Q HN 0.513 nan 8.270 nan 0.000 0.505 37 A N 0.282 123.124 122.820 0.037 0.000 1.859 37 A HA -0.053 4.267 4.320 -0.000 0.000 0.212 37 A C 2.247 179.877 177.584 0.077 0.000 1.238 37 A CA 0.715 52.802 52.037 0.083 0.000 0.613 37 A CB -0.592 18.549 19.000 0.235 0.000 0.904 37 A HN 0.163 nan 8.150 nan 0.000 0.457 38 V N 1.184 121.142 119.914 0.073 0.000 2.255 38 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 38 V C 2.443 178.503 176.094 -0.056 0.000 1.051 38 V CA 1.811 64.130 62.300 0.031 0.000 1.018 38 V CB -0.977 30.798 31.823 -0.080 0.000 0.641 38 V HN 0.486 nan 8.190 nan 0.000 0.445 39 I N -0.225 120.268 120.570 -0.129 0.000 2.103 39 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 39 I C 2.600 178.650 176.117 -0.112 0.000 1.036 39 I CA 1.952 63.178 61.300 -0.123 0.000 1.300 39 I CB -1.238 36.715 38.000 -0.078 0.000 1.010 39 I HN 0.350 nan 8.210 nan 0.000 0.406 40 K N 0.628 120.953 120.400 -0.125 0.000 1.987 40 K HA -0.182 4.138 4.320 -0.000 0.000 0.216 40 K C 2.163 178.640 176.600 -0.206 0.000 1.051 40 K CA 1.872 58.016 56.287 -0.239 0.000 0.942 40 K CB -0.688 31.683 32.500 -0.215 0.000 0.722 40 K HN 0.364 nan 8.250 nan 0.000 0.444 41 A N 0.662 123.457 122.820 -0.042 0.000 1.896 41 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 41 A C 2.447 180.068 177.584 0.061 0.000 1.206 41 A CA 2.842 54.922 52.037 0.072 0.000 0.647 41 A CB -1.484 17.560 19.000 0.074 0.000 0.828 41 A HN 0.504 nan 8.150 nan 0.000 0.455 42 G N -1.289 107.517 108.800 0.009 0.000 2.476 42 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 42 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 42 G C 1.602 176.520 174.900 0.029 0.000 1.164 42 G CA 1.252 46.358 45.100 0.010 0.000 0.768 42 G HN 0.688 nan 8.290 nan 0.000 0.560 43 Q N -0.641 119.136 119.800 -0.038 0.000 2.002 43 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 43 Q C 2.361 178.401 176.000 0.066 0.000 0.988 43 Q CA 1.628 57.414 55.803 -0.028 0.000 0.843 43 Q CB -0.403 28.231 28.738 -0.173 0.000 0.908 43 Q HN 0.708 nan 8.270 nan 0.000 0.420 44 Y N 0.475 120.789 120.300 0.024 0.000 2.114 44 Y HA -0.357 4.193 4.550 -0.000 0.000 0.282 44 Y C 2.547 178.454 175.900 0.012 0.000 1.165 44 Y CA 0.391 58.492 58.100 0.002 0.000 1.148 44 Y CB -0.308 38.135 38.460 -0.028 0.000 0.972 44 Y HN 0.235 nan 8.280 nan 0.000 0.504 45 A N 0.129 123.069 122.820 0.199 0.000 1.849 45 A HA -0.332 3.988 4.320 -0.000 0.000 0.217 45 A C 1.952 179.616 177.584 0.134 0.000 1.202 45 A CA 2.045 54.159 52.037 0.129 0.000 0.629 45 A CB -1.654 17.414 19.000 0.113 0.000 0.834 45 A HN 0.593 nan 8.150 nan 0.000 0.447 46 Y N 0.623 120.939 120.300 0.026 0.000 2.030 46 Y HA -0.324 4.226 4.550 -0.000 0.000 0.272 46 Y C 2.600 178.510 175.900 0.016 0.000 1.185 46 Y CA 2.598 60.706 58.100 0.014 0.000 1.120 46 Y CB -0.589 37.872 38.460 0.002 0.000 0.955 46 Y HN 0.365 nan 8.280 nan 0.000 0.495 47 R N 0.015 120.517 120.500 0.003 0.000 2.080 47 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 47 R C 1.696 177.937 176.300 -0.098 0.000 1.137 47 R CA 2.275 58.325 56.100 -0.084 0.000 0.943 47 R CB -0.502 29.831 30.300 0.054 0.000 0.846 47 R HN 0.379 nan 8.270 nan 0.000 0.431 48 D N -0.237 120.143 120.400 -0.033 0.000 2.264 48 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 48 D C 1.852 178.097 176.300 -0.090 0.000 0.966 48 D CA 0.704 54.663 54.000 -0.068 0.000 0.864 48 D CB -0.216 40.553 40.800 -0.052 0.000 0.933 48 D HN 0.096 nan 8.370 nan 0.000 0.499 49 R N 0.340 120.794 120.500 -0.077 0.000 2.170 49 R HA -0.076 4.264 4.340 -0.000 0.000 0.242 49 R C 1.726 177.964 176.300 -0.102 0.000 1.145 49 R CA 1.236 57.295 56.100 -0.068 0.000 0.984 49 R CB 0.092 30.364 30.300 -0.045 0.000 0.869 49 R HN 0.044 nan 8.270 nan 0.000 0.455 50 R N -0.986 119.424 120.500 -0.150 0.000 2.087 50 R HA 0.148 4.488 4.340 -0.000 0.000 0.216 50 R C 2.178 178.403 176.300 -0.125 0.000 1.114 50 R CA 0.979 56.997 56.100 -0.137 0.000 1.002 50 R CB -0.267 29.929 30.300 -0.174 0.000 0.903 50 R HN 0.241 nan 8.270 nan 0.000 0.445 51 Q N 0.457 120.176 119.800 -0.136 0.000 2.133 51 Q HA -0.268 4.072 4.340 -0.000 0.000 0.208 51 Q C 2.097 177.976 176.000 -0.203 0.000 0.991 51 Q CA 1.819 57.532 55.803 -0.150 0.000 0.867 51 Q CB -0.296 28.354 28.738 -0.146 0.000 0.911 51 Q HN 0.246 nan 8.270 nan 0.000 0.417 52 R N 1.428 121.795 120.500 -0.221 0.000 2.115 52 R HA -0.238 4.102 4.340 -0.000 0.000 0.239 52 R C 1.984 178.111 176.300 -0.289 0.000 1.133 52 R CA 2.185 58.089 56.100 -0.328 0.000 0.935 52 R CB -0.116 30.052 30.300 -0.220 0.000 0.853 52 R HN 0.178 nan 8.270 nan 0.000 0.433 53 K N -0.191 120.131 120.400 -0.130 0.000 2.127 53 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 53 K C 2.365 178.905 176.600 -0.100 0.000 1.047 53 K CA 2.062 58.319 56.287 -0.049 0.000 0.927 53 K CB -0.179 32.317 32.500 -0.007 0.000 0.716 53 K HN 0.309 nan 8.250 nan 0.000 0.450 54 R N 1.026 121.444 120.500 -0.137 0.000 2.056 54 R HA -0.090 4.250 4.340 -0.000 0.000 0.227 54 R C 2.482 178.657 176.300 -0.209 0.000 1.149 54 R CA 1.402 57.422 56.100 -0.134 0.000 0.937 54 R CB -0.407 29.822 30.300 -0.119 0.000 0.835 54 R HN 0.229 nan 8.270 nan 0.000 0.430 55 Q N 0.330 119.963 119.800 -0.279 0.000 1.968 55 Q HA -0.277 4.063 4.340 -0.000 0.000 0.216 55 Q C 2.056 177.836 176.000 -0.367 0.000 1.037 55 Q CA 2.388 57.983 55.803 -0.345 0.000 0.889 55 Q CB -0.606 27.832 28.738 -0.499 0.000 0.998 55 Q HN 0.340 nan 8.270 nan 0.000 0.417 56 F N 0.282 119.922 119.950 -0.516 0.000 2.120 56 F HA -0.285 4.242 4.527 0.000 0.000 0.300 56 F C 2.824 177.812 175.800 -1.354 0.000 1.095 56 F CA 0.939 58.344 58.000 -0.991 0.000 1.249 56 F CB -0.218 38.109 39.000 -1.122 0.000 0.995 56 F HN 0.148 nan 8.300 nan 0.000 0.480 57 R N 0.631 120.720 120.500 -0.685 0.000 2.113 57 R HA -0.267 4.073 4.340 -0.000 0.000 0.231 57 R C 2.201 178.466 176.300 -0.058 0.000 1.129 57 R CA 2.405 58.379 56.100 -0.210 0.000 0.915 57 R CB -0.522 29.779 30.300 0.002 0.000 0.837 57 R HN 0.264 nan 8.270 nan 0.000 0.430 58 Q N 0.478 120.217 119.800 -0.102 0.000 2.077 58 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 58 Q C 2.098 178.051 176.000 -0.077 0.000 0.989 58 Q CA 1.804 57.561 55.803 -0.076 0.000 0.853 58 Q CB -0.422 28.258 28.738 -0.097 0.000 0.907 58 Q HN 0.356 nan 8.270 nan 0.000 0.418 59 L N -0.079 121.057 121.223 -0.145 0.000 1.978 59 L HA -0.264 4.076 4.340 -0.000 0.000 0.218 59 L C 1.751 178.619 176.870 -0.002 0.000 1.075 59 L CA 2.126 56.899 54.840 -0.110 0.000 0.767 59 L CB -1.035 40.937 42.059 -0.145 0.000 0.890 59 L HN 0.472 nan 8.230 nan 0.000 0.434 60 W N 0.550 121.873 121.300 0.038 0.000 2.311 60 W HA -0.249 4.411 4.660 0.000 0.000 0.326 60 W C 2.839 179.368 176.519 0.015 0.000 1.239 60 W CA 1.220 58.573 57.345 0.013 0.000 1.258 60 W CB -1.436 28.043 29.460 0.032 0.000 1.165 60 W HN 0.219 nan 8.180 nan 0.000 0.466 61 I N 0.679 121.410 120.570 0.267 0.000 2.181 61 I HA -0.401 3.769 4.170 -0.000 0.000 0.247 61 I C 2.583 178.670 176.117 -0.050 0.000 1.081 61 I CA 1.969 63.301 61.300 0.052 0.000 1.340 61 I CB -1.102 36.801 38.000 -0.161 0.000 1.036 61 I HN -0.104 nan 8.210 nan 0.000 0.417 62 A N 1.403 124.205 122.820 -0.030 0.000 1.873 62 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 62 A C 2.360 179.944 177.584 -0.000 0.000 1.193 62 A CA 2.329 54.343 52.037 -0.038 0.000 0.629 62 A CB -0.671 18.309 19.000 -0.032 0.000 0.826 62 A HN 0.476 nan 8.150 nan 0.000 0.447 63 R N -0.616 119.903 120.500 0.031 0.000 2.073 63 R HA 0.022 4.362 4.340 -0.000 0.000 0.229 63 R C 1.900 178.210 176.300 0.018 0.000 1.120 63 R CA 1.183 57.286 56.100 0.006 0.000 0.967 63 R CB -0.609 29.685 30.300 -0.010 0.000 0.862 63 R HN 0.404 nan 8.270 nan 0.000 0.436 64 I N 2.465 123.102 120.570 0.112 0.000 2.087 64 I HA -0.339 3.831 4.170 -0.000 0.000 0.240 64 I C 2.192 178.502 176.117 0.322 0.000 1.054 64 I CA 1.870 63.318 61.300 0.247 0.000 1.311 64 I CB -1.528 36.774 38.000 0.504 0.000 1.024 64 I HN 0.262 nan 8.210 nan 0.000 0.402 65 N N 1.227 120.136 118.700 0.347 0.000 2.104 65 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 65 N C 1.799 177.399 175.510 0.149 0.000 1.024 65 N CA 1.932 55.175 53.050 0.322 0.000 0.853 65 N CB -0.188 38.377 38.487 0.130 0.000 1.008 65 N HN 0.328 nan 8.380 nan 0.000 0.424 66 A N -0.079 122.783 122.820 0.070 0.000 1.978 66 A HA 0.023 4.343 4.320 -0.000 0.000 0.220 66 A C 2.287 179.876 177.584 0.008 0.000 1.170 66 A CA 1.891 53.943 52.037 0.024 0.000 0.636 66 A CB -1.114 17.883 19.000 -0.004 0.000 0.810 66 A HN 0.532 nan 8.150 nan 0.000 0.448 67 A N -0.229 122.581 122.820 -0.016 0.000 1.835 67 A HA 0.302 4.622 4.320 -0.000 0.000 0.213 67 A C 2.535 180.192 177.584 0.122 0.000 1.210 67 A CA 1.733 53.730 52.037 -0.066 0.000 0.605 67 A CB -1.244 17.454 19.000 -0.503 0.000 0.860 67 A HN 1.085 nan 8.150 nan 0.000 0.447 68 A N -0.480 122.436 122.820 0.160 0.000 1.940 68 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 68 A C 2.176 179.745 177.584 -0.026 0.000 1.176 68 A CA 2.240 54.221 52.037 -0.093 0.000 0.631 68 A CB -0.467 18.299 19.000 -0.390 0.000 0.814 68 A HN 0.443 nan 8.150 nan 0.000 0.446 69 R N -0.568 119.955 120.500 0.039 0.000 2.081 69 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 69 R C 2.293 178.606 176.300 0.022 0.000 1.131 69 R CA 1.856 57.978 56.100 0.038 0.000 0.960 69 R CB -0.562 29.768 30.300 0.050 0.000 0.856 69 R HN 0.593 nan 8.270 nan 0.000 0.436 70 Q N -0.037 119.778 119.800 0.025 0.000 2.308 70 Q HA -0.124 4.216 4.340 -0.000 0.000 0.209 70 Q C 0.102 176.111 176.000 0.015 0.000 0.985 70 Q CA 1.446 57.262 55.803 0.022 0.000 0.881 70 Q CB -0.066 28.689 28.738 0.028 0.000 0.917 70 Q HN 0.301 nan 8.270 nan 0.000 0.443 71 N N -2.091 116.611 118.700 0.004 0.000 2.718 71 N HA 0.323 5.063 4.740 -0.000 0.000 0.298 71 N C 0.579 176.077 175.510 -0.020 0.000 1.369 71 N CA 0.638 53.676 53.050 -0.020 0.000 0.839 71 N CB -0.413 38.033 38.487 -0.068 0.000 1.108 71 N HN 0.092 nan 8.380 nan 0.000 0.489 72 G N -1.045 107.736 108.800 -0.032 0.000 3.324 72 G HA2 0.316 4.276 3.960 -0.000 0.000 0.251 72 G HA3 0.316 4.276 3.960 -0.000 0.000 0.251 72 G C -0.210 174.685 174.900 -0.009 0.000 1.072 72 G CA 0.197 45.288 45.100 -0.016 0.000 0.787 72 G HN 0.295 nan 8.290 nan 0.000 0.537 73 I N 1.242 121.800 120.570 -0.020 0.000 2.740 73 I HA 0.596 4.766 4.170 -0.000 0.000 0.303 73 I C 0.060 176.202 176.117 0.041 0.000 1.044 73 I CA -1.027 60.281 61.300 0.013 0.000 1.064 73 I CB 2.329 40.341 38.000 0.020 0.000 1.249 73 I HN 0.011 nan 8.210 nan 0.000 0.433 74 S N 4.982 120.736 115.700 0.090 0.000 2.654 74 S HA 0.258 4.728 4.470 -0.000 0.000 0.283 74 S C 0.895 175.636 174.600 0.234 0.000 1.180 74 S CA -0.334 57.950 58.200 0.141 0.000 1.021 74 S CB 0.738 64.012 63.200 0.123 0.000 1.018 74 S HN 0.700 nan 8.310 nan 0.000 0.532 75 Y N 2.853 123.256 120.300 0.172 0.000 2.002 75 Y HA -0.332 4.218 4.550 0.000 0.000 0.268 75 Y C 2.749 178.776 175.900 0.212 0.000 1.177 75 Y CA 3.025 61.280 58.100 0.258 0.000 1.111 75 Y CB -1.176 37.392 38.460 0.181 0.000 0.952 75 Y HN 0.918 nan 8.280 nan 0.000 0.491 76 S N -0.100 115.764 115.700 0.272 0.000 2.380 76 S HA -0.359 4.111 4.470 -0.000 0.000 0.229 76 S C 1.960 176.564 174.600 0.007 0.000 1.050 76 S CA 2.102 60.377 58.200 0.125 0.000 1.100 76 S CB -0.822 62.470 63.200 0.154 0.000 0.984 76 S HN 0.606 nan 8.310 nan 0.000 0.434 77 K N 0.234 120.667 120.400 0.055 0.000 2.155 77 K HA 0.114 4.434 4.320 -0.000 0.000 0.203 77 K C 1.905 178.528 176.600 0.039 0.000 1.052 77 K CA 1.073 57.380 56.287 0.034 0.000 0.948 77 K CB -0.341 32.191 32.500 0.052 0.000 0.728 77 K HN 0.553 nan 8.250 nan 0.000 0.448 78 F N 1.826 121.715 119.950 -0.101 0.000 2.026 78 F HA -0.291 4.236 4.527 -0.000 0.000 0.296 78 F C 2.172 177.866 175.800 -0.176 0.000 1.133 78 F CA 1.162 59.084 58.000 -0.129 0.000 1.188 78 F CB -0.138 38.795 39.000 -0.110 0.000 0.968 78 F HN -0.087 nan 8.300 nan 0.000 0.476 79 I N 1.683 121.850 120.570 -0.672 0.000 2.208 79 I HA -0.358 3.812 4.170 -0.000 0.000 0.245 79 I C 2.107 177.983 176.117 -0.401 0.000 1.097 79 I CA 2.219 63.072 61.300 -0.745 0.000 1.363 79 I CB -1.401 36.182 38.000 -0.694 0.000 1.051 79 I HN 0.523 nan 8.210 nan 0.000 0.413 80 N N 0.415 118.966 118.700 -0.249 0.000 2.272 80 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 80 N C 1.881 177.313 175.510 -0.131 0.000 1.014 80 N CA 1.339 54.305 53.050 -0.140 0.000 0.870 80 N CB -0.137 38.307 38.487 -0.073 0.000 0.975 80 N HN 0.490 nan 8.380 nan 0.000 0.433 81 G N 1.543 110.254 108.800 -0.149 0.000 2.454 81 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.214 81 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.214 81 G C 1.605 176.414 174.900 -0.151 0.000 1.217 81 G CA 0.411 45.447 45.100 -0.108 0.000 0.799 81 G HN 0.231 nan 8.290 nan 0.000 0.538 82 L N 0.582 121.648 121.223 -0.262 0.000 2.197 82 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 82 L C 2.677 179.443 176.870 -0.174 0.000 1.095 82 L CA 1.575 56.267 54.840 -0.246 0.000 0.764 82 L CB -0.418 41.404 42.059 -0.396 0.000 0.897 82 L HN 0.220 nan 8.230 nan 0.000 0.436 83 K N 1.298 121.594 120.400 -0.174 0.000 1.963 83 K HA -0.166 4.154 4.320 -0.000 0.000 0.216 83 K C 1.942 178.491 176.600 -0.084 0.000 1.045 83 K CA 1.672 57.887 56.287 -0.120 0.000 0.954 83 K CB -0.261 32.172 32.500 -0.112 0.000 0.732 83 K HN 0.102 nan 8.250 nan 0.000 0.442 84 K N 0.454 120.810 120.400 -0.073 0.000 2.160 84 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 84 K C 0.849 177.419 176.600 -0.051 0.000 1.047 84 K CA 1.111 57.367 56.287 -0.052 0.000 0.930 84 K CB -0.472 32.002 32.500 -0.043 0.000 0.720 84 K HN 0.285 nan 8.250 nan 0.000 0.450 85 A N 2.280 125.063 122.820 -0.062 0.000 3.051 85 A HA 0.096 4.416 4.320 -0.000 0.000 0.275 85 A C -0.179 177.372 177.584 -0.054 0.000 1.900 85 A CA -0.029 51.975 52.037 -0.055 0.000 1.496 85 A CB -0.712 18.249 19.000 -0.064 0.000 1.013 85 A HN 0.240 nan 8.150 nan 0.000 0.611 86 S N 0.042 115.716 115.700 -0.043 0.000 3.254 86 S HA -0.164 4.306 4.470 -0.000 0.000 0.327 86 S C 1.413 175.987 174.600 -0.044 0.000 0.892 86 S CA 0.485 58.662 58.200 -0.038 0.000 1.357 86 S CB -1.835 61.347 63.200 -0.031 0.000 1.022 86 S HN 1.717 nan 8.310 nan 0.000 0.524 87 V N -0.457 119.427 119.914 -0.050 0.000 0.601 87 V HA -0.404 3.716 4.120 -0.000 0.000 0.092 87 V C 0.903 176.955 176.094 -0.070 0.000 1.742 87 V CA 1.983 64.250 62.300 -0.055 0.000 3.367 87 V CB -1.504 30.294 31.823 -0.041 0.000 0.651 87 V HN 1.087 nan 8.190 nan 0.000 0.670 88 E N 0.159 120.322 120.200 -0.061 0.000 2.708 88 E HA -0.227 4.123 4.350 -0.000 0.000 0.150 88 E C 0.523 177.077 176.600 -0.077 0.000 1.853 88 E CA 0.907 57.266 56.400 -0.068 0.000 0.643 88 E CB -0.782 28.867 29.700 -0.085 0.000 1.078 88 E HN 0.657 nan 8.360 nan 0.000 0.345 89 I N 1.660 122.195 120.570 -0.059 0.000 2.070 89 I HA -0.204 3.966 4.170 -0.000 0.000 0.224 89 I C 1.708 177.786 176.117 -0.066 0.000 1.049 89 I CA 1.583 62.847 61.300 -0.059 0.000 1.334 89 I CB -1.141 36.832 38.000 -0.045 0.000 1.095 89 I HN 0.493 nan 8.210 nan 0.000 0.391 90 D N -0.024 120.343 120.400 -0.055 0.000 3.070 90 D HA -0.240 4.400 4.640 -0.000 0.000 0.220 90 D C 0.773 177.025 176.300 -0.081 0.000 1.176 90 D CA 1.400 55.369 54.000 -0.052 0.000 0.924 90 D CB -0.444 40.341 40.800 -0.026 0.000 1.124 90 D HN 0.377 nan 8.370 nan 0.000 0.411 91 R N -1.480 118.966 120.500 -0.090 0.000 3.493 91 R HA -0.312 4.028 4.340 -0.000 0.000 0.605 91 R C 0.779 177.005 176.300 -0.123 0.000 0.241 91 R CA 2.082 58.111 56.100 -0.118 0.000 1.865 91 R CB -0.495 29.695 30.300 -0.184 0.000 0.883 91 R HN 0.240 nan 8.270 nan 0.000 0.616 92 K N -0.592 119.695 120.400 -0.188 0.000 2.412 92 K HA 0.244 4.564 4.320 -0.000 0.000 0.202 92 K C 1.600 177.911 176.600 -0.483 0.000 1.102 92 K CA 0.674 56.887 56.287 -0.123 0.000 1.027 92 K CB 0.338 32.905 32.500 0.112 0.000 0.931 92 K HN 0.470 nan 8.250 nan 0.000 0.557 93 I N 0.416 120.438 120.570 -0.914 0.000 2.628 93 I HA -0.108 4.062 4.170 -0.000 0.000 0.255 93 I C 1.181 176.905 176.117 -0.656 0.000 1.119 93 I CA 0.561 60.993 61.300 -1.447 0.000 1.448 93 I CB 0.320 37.387 38.000 -1.555 0.000 1.133 93 I HN 0.019 nan 8.210 nan 0.000 0.438 94 L N 1.589 122.572 121.223 -0.400 0.000 2.353 94 L HA -0.057 4.283 4.340 -0.000 0.000 0.220 94 L C 2.432 179.216 176.870 -0.143 0.000 1.133 94 L CA 1.491 56.204 54.840 -0.213 0.000 0.798 94 L CB -1.782 40.196 42.059 -0.135 0.000 0.922 94 L HN 0.367 nan 8.230 nan 0.000 0.445 95 A N 0.162 122.891 122.820 -0.153 0.000 2.265 95 A HA -0.106 4.214 4.320 -0.000 0.000 0.213 95 A C 1.611 179.130 177.584 -0.109 0.000 1.255 95 A CA 0.728 52.755 52.037 -0.017 0.000 0.862 95 A CB -0.714 18.334 19.000 0.080 0.000 0.852 95 A HN 0.554 nan 8.150 nan 0.000 0.484 96 D N -0.092 120.193 120.400 -0.192 0.000 2.347 96 D HA -0.117 4.523 4.640 -0.000 0.000 0.213 96 D C 1.381 177.542 176.300 -0.231 0.000 0.985 96 D CA 0.741 54.602 54.000 -0.231 0.000 0.879 96 D CB -0.676 39.966 40.800 -0.263 0.000 0.919 96 D HN 0.607 nan 8.370 nan 0.000 0.526 97 I N -2.770 117.725 120.570 -0.126 0.000 3.164 97 I HA 0.044 4.214 4.170 -0.000 0.000 0.278 97 I C 1.709 177.768 176.117 -0.097 0.000 1.320 97 I CA 0.660 61.934 61.300 -0.043 0.000 1.422 97 I CB -0.455 37.578 38.000 0.055 0.000 1.066 97 I HN 0.063 nan 8.210 nan 0.000 0.503 98 A N 0.466 123.103 122.820 -0.304 0.000 2.278 98 A HA 0.350 4.670 4.320 -0.000 0.000 0.212 98 A C 1.804 179.181 177.584 -0.344 0.000 1.213 98 A CA 0.462 52.141 52.037 -0.596 0.000 0.840 98 A CB -0.170 18.149 19.000 -1.136 0.000 0.866 98 A HN 0.362 nan 8.150 nan 0.000 0.489 99 V N -2.009 117.754 119.914 -0.251 0.000 3.001 99 V HA 0.260 4.380 4.120 -0.000 0.000 0.228 99 V C 0.594 176.703 176.094 0.026 0.000 1.204 99 V CA 0.219 62.388 62.300 -0.218 0.000 1.247 99 V CB -0.493 31.031 31.823 -0.498 0.000 1.093 99 V HN 0.437 nan 8.190 nan 0.000 0.504 100 F N 1.128 121.051 119.950 -0.045 0.000 2.379 100 F HA 0.413 4.940 4.527 -0.000 0.000 0.332 100 F C 0.873 176.665 175.800 -0.013 0.000 1.096 100 F CA -0.120 57.865 58.000 -0.024 0.000 1.105 100 F CB 0.969 39.956 39.000 -0.021 0.000 1.189 100 F HN 0.218 nan 8.300 nan 0.000 0.515 101 D N 1.715 122.232 120.400 0.194 0.000 2.723 101 D HA -0.218 4.422 4.640 -0.000 0.000 0.236 101 D C 1.136 177.502 176.300 0.110 0.000 1.138 101 D CA 0.668 54.739 54.000 0.119 0.000 0.676 101 D CB -0.741 40.127 40.800 0.113 0.000 1.069 101 D HN 0.677 nan 8.370 nan 0.000 0.430 102 K N -0.589 119.871 120.400 0.099 0.000 2.228 102 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 102 K C 1.991 178.659 176.600 0.113 0.000 1.045 102 K CA 1.642 57.977 56.287 0.080 0.000 0.931 102 K CB 0.081 32.616 32.500 0.059 0.000 0.727 102 K HN 0.263 nan 8.250 nan 0.000 0.458 103 V N 1.138 121.108 119.914 0.093 0.000 2.295 103 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 103 V C 1.564 177.722 176.094 0.107 0.000 1.049 103 V CA 1.476 63.826 62.300 0.083 0.000 1.024 103 V CB -0.863 30.994 31.823 0.056 0.000 0.648 103 V HN 0.435 nan 8.190 nan 0.000 0.447 104 A N -1.197 121.693 122.820 0.117 0.000 2.407 104 A HA 0.299 4.619 4.320 -0.000 0.000 0.257 104 A C 1.077 178.813 177.584 0.253 0.000 1.131 104 A CA 0.585 52.703 52.037 0.135 0.000 0.803 104 A CB -0.390 18.684 19.000 0.122 0.000 1.083 104 A HN 0.952 nan 8.150 nan 0.000 0.512 105 F N -1.784 118.182 119.950 0.027 0.000 2.559 105 F HA -0.361 4.166 4.527 0.000 0.000 0.681 105 F C 1.594 177.402 175.800 0.012 0.000 0.488 105 F CA 3.059 61.081 58.000 0.038 0.000 0.759 105 F CB -1.803 37.209 39.000 0.020 0.000 1.634 105 F HN 0.592 nan 8.300 nan 0.000 0.264 106 T N 1.360 115.888 114.554 -0.043 0.000 2.737 106 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 106 T C 1.992 176.569 174.700 -0.204 0.000 1.040 106 T CA 2.276 64.268 62.100 -0.180 0.000 1.142 106 T CB -0.895 67.983 68.868 0.017 0.000 0.861 106 T HN 0.755 nan 8.240 nan 0.000 0.456 107 A N 1.324 124.082 122.820 -0.102 0.000 1.873 107 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 107 A C 2.304 179.831 177.584 -0.096 0.000 1.186 107 A CA 1.174 53.169 52.037 -0.071 0.000 0.616 107 A CB -0.839 18.147 19.000 -0.024 0.000 0.823 107 A HN 0.488 nan 8.150 nan 0.000 0.442 108 L N -0.209 120.948 121.223 -0.110 0.000 2.013 108 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 108 L C 2.530 179.373 176.870 -0.045 0.000 1.073 108 L CA 1.615 56.419 54.840 -0.061 0.000 0.753 108 L CB -1.134 40.918 42.059 -0.012 0.000 0.890 108 L HN 0.264 nan 8.230 nan 0.000 0.432 109 V N -0.011 119.747 119.914 -0.261 0.000 2.250 109 V HA -0.343 3.777 4.120 -0.000 0.000 0.250 109 V C 2.610 178.652 176.094 -0.086 0.000 1.060 109 V CA 2.319 64.460 62.300 -0.265 0.000 1.030 109 V CB -0.677 30.807 31.823 -0.566 0.000 0.643 109 V HN 0.478 nan 8.190 nan 0.000 0.445 110 E N 0.989 121.127 120.200 -0.104 0.000 2.038 110 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 110 E C 2.060 178.643 176.600 -0.030 0.000 1.000 110 E CA 2.023 58.389 56.400 -0.056 0.000 0.803 110 E CB -0.504 29.164 29.700 -0.053 0.000 0.750 110 E HN 0.523 nan 8.360 nan 0.000 0.448 111 K N 0.319 120.701 120.400 -0.029 0.000 2.077 111 K HA -0.201 4.119 4.320 -0.000 0.000 0.213 111 K C 1.904 178.494 176.600 -0.017 0.000 1.051 111 K CA 2.182 58.456 56.287 -0.023 0.000 0.929 111 K CB -0.875 31.610 32.500 -0.025 0.000 0.715 111 K HN 0.185 nan 8.250 nan 0.000 0.451 112 A N 0.635 123.456 122.820 0.002 0.000 1.872 112 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 112 A C 1.956 179.546 177.584 0.010 0.000 1.187 112 A CA 1.785 53.824 52.037 0.003 0.000 0.614 112 A CB -0.501 18.532 19.000 0.055 0.000 0.826 112 A HN 0.407 nan 8.150 nan 0.000 0.442 113 K N -0.090 120.321 120.400 0.019 0.000 2.127 113 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 113 K C 2.204 178.801 176.600 -0.004 0.000 1.047 113 K CA 1.350 57.641 56.287 0.006 0.000 0.927 113 K CB -0.368 32.127 32.500 -0.009 0.000 0.716 113 K HN 0.477 nan 8.250 nan 0.000 0.450 114 A N 1.408 124.222 122.820 -0.009 0.000 1.872 114 A HA -0.033 4.287 4.320 -0.000 0.000 0.214 114 A C 2.390 179.966 177.584 -0.013 0.000 1.187 114 A CA 1.552 53.582 52.037 -0.012 0.000 0.614 114 A CB -0.646 18.345 19.000 -0.015 0.000 0.826 114 A HN 0.321 nan 8.150 nan 0.000 0.442 115 A N -0.967 121.844 122.820 -0.016 0.000 2.024 115 A HA -0.012 4.308 4.320 -0.000 0.000 0.220 115 A C 1.850 179.424 177.584 -0.017 0.000 1.164 115 A CA 1.655 53.680 52.037 -0.021 0.000 0.643 115 A CB -0.385 18.597 19.000 -0.031 0.000 0.806 115 A HN 0.391 nan 8.150 nan 0.000 0.451 116 L N -1.322 119.894 121.223 -0.011 0.000 2.446 116 L HA 0.284 4.624 4.340 -0.000 0.000 0.219 116 L C 1.657 178.524 176.870 -0.005 0.000 1.116 116 L CA 0.812 55.648 54.840 -0.007 0.000 0.844 116 L CB -0.789 41.270 42.059 0.000 0.000 0.970 116 L HN 0.363 nan 8.230 nan 0.000 0.457 117 A N 0.000 122.816 122.820 -0.006 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 117 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486