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 1vs8_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 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 R N -0.021 120.481 120.500 0.004 0.000 2.486 2 R HA 0.604 4.944 4.340 -0.000 0.000 0.286 2 R C 0.118 176.421 176.300 0.005 0.000 0.999 2 R CA 0.403 56.505 56.100 0.004 0.000 0.993 2 R CB 1.498 31.800 30.300 0.004 0.000 1.084 2 R HN 0.218 nan 8.270 nan 0.000 0.487 3 V N 2.085 122.002 119.914 0.005 0.000 4.138 3 V HA -0.044 4.076 4.120 -0.000 0.000 0.171 3 V C -0.178 175.920 176.094 0.007 0.000 1.315 3 V CA 0.135 62.440 62.300 0.007 0.000 1.238 3 V CB -0.132 31.695 31.823 0.007 0.000 1.358 3 V HN 0.938 nan 8.190 nan 0.000 0.587 4 K N 2.867 123.270 120.400 0.005 0.000 3.034 4 K HA -0.280 4.040 4.320 -0.000 0.000 0.255 4 K C 0.095 176.699 176.600 0.007 0.000 0.903 4 K CA 1.319 57.609 56.287 0.004 0.000 0.667 4 K CB -2.060 30.442 32.500 0.003 0.000 1.335 4 K HN 0.839 nan 8.250 nan 0.000 0.479 5 R N -0.173 120.333 120.500 0.011 0.000 3.236 5 R HA 0.149 4.489 4.340 -0.000 0.000 0.350 5 R C 1.139 177.449 176.300 0.017 0.000 0.770 5 R CA 0.865 56.974 56.100 0.016 0.000 1.049 5 R CB -0.466 29.846 30.300 0.021 0.000 0.909 5 R HN 0.391 nan 8.270 nan 0.000 0.381 6 G N 0.915 109.725 108.800 0.017 0.000 2.754 6 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.205 6 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.205 6 G C 0.780 175.695 174.900 0.024 0.000 1.213 6 G CA 0.174 45.284 45.100 0.017 0.000 0.616 6 G HN 0.366 nan 8.290 nan 0.000 0.900 7 V N 1.219 121.146 119.914 0.021 0.000 2.407 7 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 7 V C 2.606 178.717 176.094 0.029 0.000 1.055 7 V CA 1.937 64.250 62.300 0.022 0.000 1.049 7 V CB -0.312 31.521 31.823 0.016 0.000 0.662 7 V HN 0.260 nan 8.190 nan 0.000 0.455 8 I N 0.757 121.345 120.570 0.030 0.000 2.233 8 I HA -0.045 4.125 4.170 -0.000 0.000 0.243 8 I C 2.624 178.772 176.117 0.052 0.000 1.093 8 I CA 1.649 62.970 61.300 0.035 0.000 1.380 8 I CB -1.134 36.885 38.000 0.032 0.000 1.067 8 I HN 0.331 nan 8.210 nan 0.000 0.413 9 A N 0.661 123.516 122.820 0.059 0.000 1.849 9 A HA -0.351 3.969 4.320 -0.000 0.000 0.216 9 A C 2.489 180.147 177.584 0.123 0.000 1.225 9 A CA 2.652 54.743 52.037 0.089 0.000 0.653 9 A CB -1.063 17.978 19.000 0.069 0.000 0.844 9 A HN 0.393 nan 8.150 nan 0.000 0.453 10 R N -0.358 120.207 120.500 0.108 0.000 2.140 10 R HA -0.214 4.126 4.340 -0.000 0.000 0.250 10 R C 2.203 178.567 176.300 0.107 0.000 1.150 10 R CA 2.223 58.400 56.100 0.128 0.000 0.966 10 R CB -0.612 29.736 30.300 0.081 0.000 0.869 10 R HN 0.498 nan 8.270 nan 0.000 0.445 11 A N 1.052 123.913 122.820 0.068 0.000 1.865 11 A HA -0.255 4.064 4.320 -0.000 0.000 0.217 11 A C 2.106 179.711 177.584 0.036 0.000 1.191 11 A CA 1.789 53.850 52.037 0.041 0.000 0.623 11 A CB -0.773 18.244 19.000 0.028 0.000 0.826 11 A HN 0.491 nan 8.150 nan 0.000 0.444 12 R N -0.482 120.050 120.500 0.054 0.000 2.196 12 R HA -0.254 4.086 4.340 -0.000 0.000 0.234 12 R C 2.115 178.417 176.300 0.004 0.000 1.113 12 R CA 2.728 58.855 56.100 0.046 0.000 0.899 12 R CB -1.248 29.115 30.300 0.105 0.000 0.863 12 R HN 0.736 nan 8.270 nan 0.000 0.430 13 H N -0.567 118.420 119.070 -0.139 0.000 2.462 13 H HA -0.021 4.535 4.556 -0.000 0.000 0.292 13 H C 1.897 177.103 175.328 -0.203 0.000 1.049 13 H CA 1.201 57.057 56.048 -0.320 0.000 1.334 13 H CB 0.133 29.461 29.762 -0.723 0.000 1.404 13 H HN 0.301 nan 8.280 nan 0.000 0.544 14 K N 1.428 121.841 120.400 0.023 0.000 2.173 14 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 14 K C 1.887 178.453 176.600 -0.057 0.000 1.046 14 K CA 1.318 57.610 56.287 0.007 0.000 0.929 14 K CB 0.193 32.710 32.500 0.028 0.000 0.720 14 K HN 0.258 nan 8.250 nan 0.000 0.453 15 K N 0.641 120.983 120.400 -0.096 0.000 1.973 15 K HA -0.157 4.163 4.320 -0.000 0.000 0.212 15 K C 2.180 178.678 176.600 -0.170 0.000 1.047 15 K CA 1.885 58.100 56.287 -0.121 0.000 0.937 15 K CB -0.495 31.924 32.500 -0.134 0.000 0.721 15 K HN 0.356 nan 8.250 nan 0.000 0.440 16 I N -0.615 119.775 120.570 -0.300 0.000 2.657 16 I HA -0.208 3.962 4.170 -0.000 0.000 0.261 16 I C 1.628 177.621 176.117 -0.206 0.000 1.212 16 I CA 1.104 62.191 61.300 -0.355 0.000 1.453 16 I CB -0.054 37.511 38.000 -0.724 0.000 1.092 16 I HN -0.010 nan 8.210 nan 0.000 0.452 17 L N 1.263 122.396 121.223 -0.151 0.000 2.202 17 L HA 0.014 4.354 4.340 -0.000 0.000 0.205 17 L C 2.397 179.244 176.870 -0.039 0.000 1.083 17 L CA 1.624 56.432 54.840 -0.053 0.000 0.790 17 L CB -1.080 40.974 42.059 -0.008 0.000 0.942 17 L HN 0.319 nan 8.230 nan 0.000 0.452 18 K N -0.348 120.019 120.400 -0.055 0.000 2.155 18 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 18 K C 1.743 178.307 176.600 -0.060 0.000 1.052 18 K CA 1.203 57.459 56.287 -0.050 0.000 0.948 18 K CB -0.071 32.401 32.500 -0.047 0.000 0.728 18 K HN 0.219 nan 8.250 nan 0.000 0.448 19 Q N 0.147 119.910 119.800 -0.061 0.000 2.482 19 Q HA 0.120 4.460 4.340 -0.000 0.000 0.209 19 Q C -0.095 175.903 176.000 -0.003 0.000 0.961 19 Q CA 0.737 56.516 55.803 -0.039 0.000 0.945 19 Q CB 0.136 28.845 28.738 -0.049 0.000 1.012 19 Q HN 0.325 nan 8.270 nan 0.000 0.515 20 A N 2.028 124.832 122.820 -0.028 0.000 3.004 20 A HA 0.096 4.416 4.320 -0.000 0.000 0.286 20 A C 0.208 177.503 177.584 -0.481 0.000 1.632 20 A CA -0.257 51.732 52.037 -0.080 0.000 1.339 20 A CB -0.159 18.889 19.000 0.079 0.000 1.136 20 A HN -0.074 nan 8.150 nan 0.000 0.577 21 K N 1.814 121.782 120.400 -0.719 0.000 2.034 21 K HA 0.077 4.397 4.320 -0.000 0.000 0.225 21 K C 0.947 177.152 176.600 -0.658 0.000 1.190 21 K CA 0.710 56.667 56.287 -0.550 0.000 1.152 21 K CB -0.482 31.811 32.500 -0.345 0.000 1.300 21 K HN 1.078 nan 8.250 nan 0.000 0.268 22 G N 2.706 111.256 108.800 -0.415 0.000 2.372 22 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.290 22 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.290 22 G C -0.345 174.456 174.900 -0.165 0.000 0.965 22 G CA 0.148 45.114 45.100 -0.223 0.000 1.263 22 G HN 0.421 nan 8.290 nan 0.000 0.498 23 Y N -0.998 119.340 120.300 0.062 0.000 2.344 23 Y HA 0.546 5.096 4.550 -0.000 0.000 0.330 23 Y C 0.737 176.734 175.900 0.160 0.000 1.330 23 Y CA -1.900 56.255 58.100 0.091 0.000 1.479 23 Y CB 0.286 38.788 38.460 0.070 0.000 1.428 23 Y HN 0.356 nan 8.280 nan 0.000 0.544 24 Y N 1.744 122.166 120.300 0.203 0.000 2.393 24 Y HA 0.397 4.947 4.550 -0.000 0.000 0.338 24 Y C 0.875 176.831 175.900 0.094 0.000 1.029 24 Y CA -0.092 58.074 58.100 0.109 0.000 1.239 24 Y CB 0.033 38.539 38.460 0.076 0.000 1.170 24 Y HN 0.811 nan 8.280 nan 0.000 0.515 25 G N 4.868 113.678 108.800 0.017 0.000 2.660 25 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.338 25 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.338 25 G C 1.379 176.235 174.900 -0.074 0.000 1.336 25 G CA 1.505 46.504 45.100 -0.167 0.000 0.990 25 G HN 1.517 nan 8.290 nan 0.000 0.537 26 A N -0.520 122.230 122.820 -0.117 0.000 1.944 26 A HA -0.320 4.000 4.320 -0.000 0.000 0.222 26 A C 2.450 180.049 177.584 0.026 0.000 1.237 26 A CA 3.162 55.178 52.037 -0.034 0.000 0.668 26 A CB -0.742 18.226 19.000 -0.054 0.000 0.830 26 A HN 0.841 nan 8.150 nan 0.000 0.471 27 R N -0.406 120.107 120.500 0.022 0.000 2.154 27 R HA -0.145 4.195 4.340 -0.000 0.000 0.248 27 R C 1.520 177.929 176.300 0.181 0.000 1.155 27 R CA 1.690 57.834 56.100 0.074 0.000 0.979 27 R CB -0.426 29.919 30.300 0.074 0.000 0.869 27 R HN 0.758 nan 8.270 nan 0.000 0.452 28 S N -1.219 114.595 115.700 0.189 0.000 2.952 28 S HA 0.316 4.786 4.470 -0.000 0.000 0.251 28 S C 0.789 175.451 174.600 0.102 0.000 1.021 28 S CA -0.840 57.471 58.200 0.185 0.000 1.067 28 S CB 0.666 63.970 63.200 0.174 0.000 1.002 28 S HN 0.199 nan 8.310 nan 0.000 0.574 29 R N -0.392 120.161 120.500 0.087 0.000 2.568 29 R HA 0.356 4.696 4.340 -0.000 0.000 0.254 29 R C 0.650 177.001 176.300 0.086 0.000 0.925 29 R CA 0.189 56.330 56.100 0.069 0.000 1.025 29 R CB 0.288 30.613 30.300 0.040 0.000 1.428 29 R HN 0.224 nan 8.270 nan 0.000 0.573 30 V N -0.224 119.754 119.914 0.106 0.000 2.691 30 V HA 0.115 4.235 4.120 -0.000 0.000 0.180 30 V C 1.017 177.274 176.094 0.273 0.000 1.156 30 V CA 1.404 63.791 62.300 0.145 0.000 1.342 30 V CB -0.096 31.801 31.823 0.123 0.000 0.916 30 V HN 0.296 nan 8.190 nan 0.000 0.475 31 Y N -1.155 119.220 120.300 0.125 0.000 2.851 31 Y HA 0.093 4.643 4.550 -0.000 0.000 0.240 31 Y C 2.025 178.120 175.900 0.325 0.000 0.956 31 Y CA 0.583 58.822 58.100 0.231 0.000 1.410 31 Y CB -0.347 38.177 38.460 0.106 0.000 1.348 31 Y HN 0.080 nan 8.280 nan 0.000 0.453 32 R N 0.855 121.661 120.500 0.510 0.000 2.115 32 R HA -0.021 4.319 4.340 -0.000 0.000 0.230 32 R C 1.032 177.489 176.300 0.262 0.000 1.111 32 R CA 2.021 58.355 56.100 0.390 0.000 0.976 32 R CB -0.185 30.265 30.300 0.249 0.000 0.870 32 R HN 0.343 nan 8.270 nan 0.000 0.445 33 V N 0.913 120.941 119.914 0.190 0.000 2.788 33 V HA -0.006 4.114 4.120 -0.000 0.000 0.251 33 V C 2.479 178.635 176.094 0.102 0.000 1.068 33 V CA 1.275 63.643 62.300 0.115 0.000 1.090 33 V CB -0.219 31.645 31.823 0.068 0.000 0.710 33 V HN 0.449 nan 8.190 nan 0.000 0.467 34 A N 0.007 122.897 122.820 0.117 0.000 1.940 34 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 34 A C 2.054 179.648 177.584 0.017 0.000 1.176 34 A CA 1.761 53.830 52.037 0.054 0.000 0.631 34 A CB -0.653 18.357 19.000 0.017 0.000 0.814 34 A HN 0.430 nan 8.150 nan 0.000 0.446 35 F N 1.175 121.073 119.950 -0.086 0.000 2.026 35 F HA -0.216 4.311 4.527 -0.000 0.000 0.296 35 F C 2.633 178.385 175.800 -0.080 0.000 1.133 35 F CA 2.088 60.017 58.000 -0.118 0.000 1.188 35 F CB -0.693 38.268 39.000 -0.064 0.000 0.968 35 F HN 0.446 nan 8.300 nan 0.000 0.476 36 Q N -0.005 119.927 119.800 0.221 0.000 2.591 36 Q HA 0.020 4.360 4.340 -0.000 0.000 0.219 36 Q C 1.505 177.503 176.000 -0.002 0.000 0.981 36 Q CA 0.699 56.548 55.803 0.077 0.000 0.945 36 Q CB -0.762 27.991 28.738 0.024 0.000 0.985 36 Q HN 0.428 nan 8.270 nan 0.000 0.542 37 A N 1.227 124.021 122.820 -0.045 0.000 2.276 37 A HA 0.109 4.429 4.320 -0.000 0.000 0.212 37 A C 1.843 179.300 177.584 -0.211 0.000 1.230 37 A CA 0.513 52.411 52.037 -0.231 0.000 0.844 37 A CB -0.204 18.570 19.000 -0.377 0.000 0.860 37 A HN 0.337 nan 8.150 nan 0.000 0.486 38 V N -2.583 117.299 119.914 -0.053 0.000 3.523 38 V HA 0.038 4.158 4.120 -0.000 0.000 0.255 38 V C 2.002 178.111 176.094 0.025 0.000 1.226 38 V CA 0.694 62.995 62.300 0.001 0.000 1.092 38 V CB -0.963 30.893 31.823 0.056 0.000 0.817 38 V HN 0.441 nan 8.190 nan 0.000 0.458 39 I N 1.325 121.901 120.570 0.010 0.000 2.143 39 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 39 I C 2.165 178.299 176.117 0.027 0.000 1.068 39 I CA 2.878 64.185 61.300 0.011 0.000 1.326 39 I CB -0.682 37.307 38.000 -0.019 0.000 1.028 39 I HN 0.350 nan 8.210 nan 0.000 0.412 40 K N 0.759 121.168 120.400 0.015 0.000 2.334 40 K HA 0.410 4.730 4.320 -0.000 0.000 0.195 40 K C 1.523 178.215 176.600 0.153 0.000 1.045 40 K CA 0.855 57.181 56.287 0.064 0.000 1.004 40 K CB -0.050 32.457 32.500 0.011 0.000 0.837 40 K HN 0.559 nan 8.250 nan 0.000 0.510 41 A N -0.137 122.730 122.820 0.079 0.000 2.712 41 A HA 0.304 4.624 4.320 -0.000 0.000 0.211 41 A C 2.179 179.830 177.584 0.112 0.000 1.877 41 A CA 0.791 52.885 52.037 0.094 0.000 0.686 41 A CB -1.518 17.515 19.000 0.055 0.000 1.308 41 A HN 0.289 nan 8.150 nan 0.000 0.498 42 G N -0.721 108.132 108.800 0.088 0.000 2.529 42 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.219 42 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.219 42 G C 1.669 176.640 174.900 0.119 0.000 1.177 42 G CA 1.524 46.677 45.100 0.088 0.000 0.773 42 G HN 0.700 nan 8.290 nan 0.000 0.573 43 Q N -1.399 118.472 119.800 0.117 0.000 2.061 43 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 43 Q C 2.321 178.451 176.000 0.218 0.000 0.984 43 Q CA 1.709 57.596 55.803 0.139 0.000 0.846 43 Q CB -0.335 28.462 28.738 0.099 0.000 0.902 43 Q HN 0.529 nan 8.270 nan 0.000 0.421 44 Y N 0.122 120.451 120.300 0.047 0.000 2.231 44 Y HA 0.067 4.617 4.550 -0.000 0.000 0.294 44 Y C 2.099 178.029 175.900 0.049 0.000 1.120 44 Y CA 0.799 58.922 58.100 0.037 0.000 1.141 44 Y CB -0.937 37.532 38.460 0.015 0.000 1.022 44 Y HN 0.239 nan 8.280 nan 0.000 0.523 45 A N 0.218 123.075 122.820 0.062 0.000 1.863 45 A HA -0.376 3.944 4.320 -0.000 0.000 0.218 45 A C 2.252 179.835 177.584 -0.002 0.000 1.233 45 A CA 2.296 54.316 52.037 -0.028 0.000 0.655 45 A CB -2.000 17.033 19.000 0.055 0.000 0.839 45 A HN 0.685 nan 8.150 nan 0.000 0.454 46 Y N -0.230 120.053 120.300 -0.029 0.000 2.132 46 Y HA -0.328 4.222 4.550 -0.000 0.000 0.280 46 Y C 2.461 178.339 175.900 -0.037 0.000 1.193 46 Y CA 2.387 60.474 58.100 -0.021 0.000 1.157 46 Y CB 0.052 38.514 38.460 0.005 0.000 0.966 46 Y HN 0.194 nan 8.280 nan 0.000 0.511 47 R N -0.503 119.937 120.500 -0.100 0.000 2.265 47 R HA -0.008 4.332 4.340 -0.000 0.000 0.194 47 R C 1.433 177.608 176.300 -0.208 0.000 0.931 47 R CA 0.977 56.966 56.100 -0.185 0.000 1.032 47 R CB -0.520 29.766 30.300 -0.025 0.000 0.980 47 R HN 0.412 nan 8.270 nan 0.000 0.497 48 D N 0.704 120.913 120.400 -0.318 0.000 2.269 48 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 48 D C 1.710 177.811 176.300 -0.331 0.000 0.963 48 D CA 0.694 54.372 54.000 -0.537 0.000 0.864 48 D CB 0.351 40.450 40.800 -1.168 0.000 0.936 48 D HN -0.125 nan 8.370 nan 0.000 0.505 49 R N 0.306 120.661 120.500 -0.241 0.000 2.070 49 R HA 0.022 4.362 4.340 -0.000 0.000 0.232 49 R C 2.073 178.293 176.300 -0.134 0.000 1.138 49 R CA 0.825 56.827 56.100 -0.163 0.000 0.936 49 R CB -0.551 29.673 30.300 -0.127 0.000 0.839 49 R HN 0.236 nan 8.270 nan 0.000 0.429 50 R N 1.321 121.734 120.500 -0.145 0.000 2.341 50 R HA -0.086 4.254 4.340 -0.000 0.000 0.213 50 R C 1.803 178.049 176.300 -0.090 0.000 1.082 50 R CA 0.804 56.841 56.100 -0.104 0.000 1.017 50 R CB -0.119 30.111 30.300 -0.117 0.000 0.860 50 R HN 0.524 nan 8.270 nan 0.000 0.473 51 Q N 0.036 119.766 119.800 -0.116 0.000 2.408 51 Q HA 0.020 4.360 4.340 -0.000 0.000 0.205 51 Q C 1.920 177.853 176.000 -0.111 0.000 0.919 51 Q CA 0.069 55.812 55.803 -0.099 0.000 0.932 51 Q CB 0.069 28.745 28.738 -0.102 0.000 1.058 51 Q HN 0.347 nan 8.270 nan 0.000 0.517 52 R N 1.743 122.167 120.500 -0.127 0.000 2.096 52 R HA -0.211 4.129 4.340 -0.000 0.000 0.240 52 R C 1.351 177.555 176.300 -0.161 0.000 1.139 52 R CA 1.681 57.688 56.100 -0.155 0.000 0.952 52 R CB -0.337 29.888 30.300 -0.125 0.000 0.854 52 R HN -0.075 nan 8.270 nan 0.000 0.436 53 K N 0.911 121.255 120.400 -0.093 0.000 2.128 53 K HA -0.262 4.058 4.320 -0.000 0.000 0.220 53 K C 2.121 178.620 176.600 -0.168 0.000 1.049 53 K CA 3.036 59.265 56.287 -0.096 0.000 0.948 53 K CB -0.546 31.926 32.500 -0.047 0.000 0.742 53 K HN 0.545 nan 8.250 nan 0.000 0.465 54 R N 0.786 121.201 120.500 -0.142 0.000 2.371 54 R HA -0.215 4.125 4.340 -0.000 0.000 0.226 54 R C 1.441 177.618 176.300 -0.205 0.000 1.132 54 R CA 1.756 57.768 56.100 -0.146 0.000 1.027 54 R CB -0.387 29.850 30.300 -0.105 0.000 0.848 54 R HN 0.478 nan 8.270 nan 0.000 0.479 55 Q N -0.665 118.961 119.800 -0.289 0.000 2.390 55 Q HA 0.111 4.451 4.340 -0.000 0.000 0.216 55 Q C 1.292 177.004 176.000 -0.481 0.000 0.916 55 Q CA 0.498 56.068 55.803 -0.388 0.000 0.911 55 Q CB 0.123 28.562 28.738 -0.500 0.000 1.035 55 Q HN 0.238 nan 8.270 nan 0.000 0.541 56 F N 0.936 120.581 119.950 -0.508 0.000 2.220 56 F HA 0.105 4.632 4.527 -0.000 0.000 0.290 56 F C 2.413 177.354 175.800 -1.432 0.000 1.080 56 F CA 0.722 58.156 58.000 -0.944 0.000 1.318 56 F CB -0.234 38.163 39.000 -1.005 0.000 1.063 56 F HN -0.085 nan 8.300 nan 0.000 0.498 57 R N 0.802 120.772 120.500 -0.883 0.000 2.105 57 R HA -0.241 4.099 4.340 -0.000 0.000 0.239 57 R C 2.182 178.330 176.300 -0.252 0.000 1.135 57 R CA 1.949 57.748 56.100 -0.502 0.000 0.967 57 R CB -0.216 29.992 30.300 -0.152 0.000 0.861 57 R HN 0.439 nan 8.270 nan 0.000 0.442 58 Q N 0.064 119.708 119.800 -0.260 0.000 2.119 58 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 58 Q C 1.919 177.819 176.000 -0.167 0.000 0.972 58 Q CA 1.469 57.161 55.803 -0.184 0.000 0.847 58 Q CB -0.509 28.127 28.738 -0.170 0.000 0.903 58 Q HN 0.344 nan 8.270 nan 0.000 0.433 59 L N -0.343 120.753 121.223 -0.212 0.000 2.005 59 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 59 L C 1.891 178.772 176.870 0.018 0.000 1.072 59 L CA 1.670 56.444 54.840 -0.110 0.000 0.744 59 L CB -0.708 41.300 42.059 -0.085 0.000 0.895 59 L HN 0.348 nan 8.230 nan 0.000 0.433 60 W N 0.277 121.574 121.300 -0.006 0.000 2.332 60 W HA -0.200 4.460 4.660 -0.000 0.000 0.321 60 W C 2.648 179.105 176.519 -0.104 0.000 1.219 60 W CA 1.126 58.441 57.345 -0.050 0.000 1.277 60 W CB -1.414 28.025 29.460 -0.035 0.000 1.161 60 W HN 0.173 nan 8.180 nan 0.000 0.476 61 I N 0.516 121.141 120.570 0.092 0.000 2.236 61 I HA -0.367 3.803 4.170 -0.000 0.000 0.249 61 I C 2.549 178.520 176.117 -0.242 0.000 1.102 61 I CA 1.808 62.992 61.300 -0.192 0.000 1.365 61 I CB -0.911 36.905 38.000 -0.306 0.000 1.051 61 I HN -0.109 nan 8.210 nan 0.000 0.420 62 A N 0.651 123.393 122.820 -0.130 0.000 1.841 62 A HA -0.176 4.144 4.320 -0.000 0.000 0.214 62 A C 2.353 179.904 177.584 -0.055 0.000 1.195 62 A CA 1.201 53.177 52.037 -0.102 0.000 0.611 62 A CB -0.505 18.451 19.000 -0.073 0.000 0.835 62 A HN 0.220 nan 8.150 nan 0.000 0.443 63 R N -0.185 120.307 120.500 -0.014 0.000 2.133 63 R HA -0.157 4.183 4.340 -0.000 0.000 0.247 63 R C 1.953 178.239 176.300 -0.023 0.000 1.151 63 R CA 1.553 57.647 56.100 -0.011 0.000 0.971 63 R CB -0.962 29.348 30.300 0.016 0.000 0.866 63 R HN 0.688 nan 8.270 nan 0.000 0.447 64 I N 0.617 121.173 120.570 -0.023 0.000 2.130 64 I HA -0.267 3.903 4.170 -0.000 0.000 0.232 64 I C 2.133 178.276 176.117 0.043 0.000 1.064 64 I CA 1.361 62.651 61.300 -0.018 0.000 1.338 64 I CB -0.543 37.469 38.000 0.019 0.000 1.084 64 I HN 0.118 nan 8.210 nan 0.000 0.404 65 N N 1.133 119.875 118.700 0.070 0.000 2.322 65 N HA -0.205 4.535 4.740 -0.000 0.000 0.189 65 N C 1.500 177.056 175.510 0.078 0.000 1.012 65 N CA 1.566 54.694 53.050 0.131 0.000 0.880 65 N CB 0.010 38.520 38.487 0.039 0.000 0.967 65 N HN 0.420 nan 8.380 nan 0.000 0.439 66 A N 0.091 122.930 122.820 0.031 0.000 1.832 66 A HA 0.219 4.539 4.320 -0.000 0.000 0.214 66 A C 2.375 179.984 177.584 0.040 0.000 1.204 66 A CA 1.636 53.687 52.037 0.023 0.000 0.606 66 A CB -1.373 17.625 19.000 -0.003 0.000 0.849 66 A HN 0.397 nan 8.150 nan 0.000 0.445 67 A N -0.081 122.760 122.820 0.036 0.000 1.845 67 A HA 0.159 4.479 4.320 -0.000 0.000 0.215 67 A C 2.539 180.185 177.584 0.104 0.000 1.195 67 A CA 2.419 54.487 52.037 0.052 0.000 0.616 67 A CB -1.355 17.665 19.000 0.032 0.000 0.832 67 A HN 1.276 nan 8.150 nan 0.000 0.443 68 A N -0.428 122.483 122.820 0.152 0.000 2.054 68 A HA -0.272 4.048 4.320 -0.000 0.000 0.223 68 A C 2.150 179.846 177.584 0.186 0.000 1.169 68 A CA 1.999 54.193 52.037 0.261 0.000 0.655 68 A CB -0.590 18.650 19.000 0.401 0.000 0.812 68 A HN 0.545 nan 8.150 nan 0.000 0.462 69 R N 0.111 120.691 120.500 0.134 0.000 2.357 69 R HA -0.128 4.212 4.340 -0.000 0.000 0.202 69 R C 2.164 178.509 176.300 0.074 0.000 1.047 69 R CA 0.960 57.119 56.100 0.098 0.000 1.034 69 R CB -0.178 30.169 30.300 0.077 0.000 0.875 69 R HN 0.816 nan 8.270 nan 0.000 0.473 70 Q N 0.418 120.266 119.800 0.079 0.000 2.181 70 Q HA -0.210 4.130 4.340 -0.000 0.000 0.205 70 Q C 0.270 176.300 176.000 0.050 0.000 0.980 70 Q CA 1.543 57.383 55.803 0.060 0.000 0.862 70 Q CB -0.264 28.513 28.738 0.066 0.000 0.905 70 Q HN 0.215 nan 8.270 nan 0.000 0.429 71 N N 0.160 118.893 118.700 0.054 0.000 2.699 71 N HA 0.167 4.907 4.740 -0.000 0.000 0.317 71 N C 0.455 175.987 175.510 0.038 0.000 1.661 71 N CA 0.681 53.753 53.050 0.037 0.000 0.979 71 N CB 0.302 38.805 38.487 0.025 0.000 1.329 71 N HN 0.414 nan 8.380 nan 0.000 0.497 72 G N 1.995 110.820 108.800 0.042 0.000 4.862 72 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.344 72 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.344 72 G C 0.455 175.390 174.900 0.059 0.000 1.365 72 G CA 0.629 45.755 45.100 0.043 0.000 1.066 72 G HN 0.625 nan 8.290 nan 0.000 0.808 73 I N -0.455 120.147 120.570 0.053 0.000 7.332 73 I HA -0.059 4.111 4.170 -0.000 0.000 0.126 73 I C 0.291 176.461 176.117 0.087 0.000 1.526 73 I CA 1.832 63.174 61.300 0.070 0.000 2.393 73 I CB -0.499 37.567 38.000 0.110 0.000 3.049 73 I HN 1.579 nan 8.210 nan 0.000 0.265 74 S N 1.090 116.857 115.700 0.112 0.000 2.626 74 S HA 0.278 4.748 4.470 -0.000 0.000 0.275 74 S C -0.113 174.586 174.600 0.164 0.000 1.175 74 S CA 0.063 58.338 58.200 0.125 0.000 0.982 74 S CB 0.979 64.229 63.200 0.085 0.000 1.093 74 S HN 0.733 nan 8.310 nan 0.000 0.472 75 Y N 3.966 124.325 120.300 0.098 0.000 2.181 75 Y HA -0.311 4.239 4.550 -0.000 0.000 0.284 75 Y C 2.438 178.405 175.900 0.111 0.000 1.179 75 Y CA 2.642 60.799 58.100 0.095 0.000 1.179 75 Y CB -0.454 38.029 38.460 0.038 0.000 0.973 75 Y HN 0.779 nan 8.280 nan 0.000 0.519 76 S N -0.456 115.273 115.700 0.049 0.000 2.370 76 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 76 S C 1.906 176.472 174.600 -0.056 0.000 1.033 76 S CA 1.570 59.760 58.200 -0.017 0.000 1.011 76 S CB -0.519 62.723 63.200 0.069 0.000 0.852 76 S HN 0.570 nan 8.310 nan 0.000 0.457 77 K N 0.123 120.523 120.400 -0.000 0.000 2.025 77 K HA 0.051 4.371 4.320 -0.000 0.000 0.207 77 K C 1.845 178.454 176.600 0.015 0.000 1.049 77 K CA 1.138 57.427 56.287 0.004 0.000 0.933 77 K CB -0.453 32.055 32.500 0.014 0.000 0.714 77 K HN 0.305 nan 8.250 nan 0.000 0.438 78 F N 2.622 122.493 119.950 -0.133 0.000 2.021 78 F HA -0.323 4.204 4.527 -0.000 0.000 0.297 78 F C 2.009 177.716 175.800 -0.156 0.000 1.152 78 F CA 1.551 59.474 58.000 -0.129 0.000 1.201 78 F CB -0.517 38.403 39.000 -0.135 0.000 0.951 78 F HN -0.110 nan 8.300 nan 0.000 0.504 79 I N 0.801 121.474 120.570 0.171 0.000 2.248 79 I HA -0.381 3.789 4.170 -0.000 0.000 0.248 79 I C 2.309 178.441 176.117 0.026 0.000 1.107 79 I CA 1.873 63.198 61.300 0.042 0.000 1.373 79 I CB -1.987 35.887 38.000 -0.210 0.000 1.055 79 I HN 0.477 nan 8.210 nan 0.000 0.418 80 N N 0.981 119.673 118.700 -0.013 0.000 2.025 80 N HA -0.180 4.560 4.740 -0.000 0.000 0.194 80 N C 2.084 177.592 175.510 -0.004 0.000 1.044 80 N CA 1.721 54.765 53.050 -0.009 0.000 0.851 80 N CB -0.205 38.273 38.487 -0.015 0.000 1.036 80 N HN 0.343 nan 8.380 nan 0.000 0.422 81 G N 1.361 110.150 108.800 -0.018 0.000 2.433 81 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 81 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 81 G C 1.514 176.400 174.900 -0.024 0.000 1.186 81 G CA 0.544 45.619 45.100 -0.042 0.000 0.779 81 G HN 0.299 nan 8.290 nan 0.000 0.543 82 L N 0.548 121.775 121.223 0.007 0.000 2.187 82 L HA -0.011 4.329 4.340 -0.000 0.000 0.213 82 L C 2.690 179.585 176.870 0.042 0.000 1.100 82 L CA 1.992 56.862 54.840 0.050 0.000 0.765 82 L CB -0.219 41.953 42.059 0.190 0.000 0.904 82 L HN 0.249 nan 8.230 nan 0.000 0.437 83 K N 0.266 120.687 120.400 0.034 0.000 1.973 83 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 83 K C 1.951 178.559 176.600 0.012 0.000 1.045 83 K CA 1.728 58.029 56.287 0.024 0.000 0.937 83 K CB -0.143 32.368 32.500 0.019 0.000 0.721 83 K HN 0.385 nan 8.250 nan 0.000 0.438 84 K N 0.226 120.629 120.400 0.004 0.000 2.515 84 K HA 0.055 4.375 4.320 -0.000 0.000 0.196 84 K C 1.037 177.633 176.600 -0.006 0.000 1.038 84 K CA 0.525 56.811 56.287 -0.002 0.000 0.967 84 K CB 0.031 32.527 32.500 -0.006 0.000 0.780 84 K HN 0.109 nan 8.250 nan 0.000 0.483 85 A N 1.772 124.588 122.820 -0.006 0.000 2.791 85 A HA 0.108 4.428 4.320 -0.000 0.000 0.212 85 A C 0.910 178.490 177.584 -0.006 0.000 1.976 85 A CA 0.195 52.224 52.037 -0.013 0.000 0.920 85 A CB -0.503 18.487 19.000 -0.017 0.000 1.800 85 A HN 0.322 nan 8.150 nan 0.000 0.773 86 S N -2.114 113.582 115.700 -0.006 0.000 2.587 86 S HA 0.139 4.609 4.470 -0.000 0.000 0.252 86 S C 0.647 175.248 174.600 0.002 0.000 1.282 86 S CA 0.217 58.415 58.200 -0.004 0.000 0.977 86 S CB -0.095 63.101 63.200 -0.007 0.000 1.015 86 S HN 0.754 nan 8.310 nan 0.000 0.557 87 V N 2.982 122.897 119.914 0.001 0.000 3.273 87 V HA 0.105 4.225 4.120 -0.000 0.000 0.379 87 V C 1.284 177.384 176.094 0.009 0.000 1.256 87 V CA 0.127 62.429 62.300 0.005 0.000 1.455 87 V CB -1.273 30.550 31.823 0.001 0.000 1.247 87 V HN 0.664 nan 8.190 nan 0.000 0.469 88 E N 0.255 120.464 120.200 0.016 0.000 2.444 88 E HA -0.251 4.099 4.350 -0.000 0.000 0.204 88 E C 1.886 178.504 176.600 0.031 0.000 1.049 88 E CA 0.709 57.127 56.400 0.029 0.000 0.872 88 E CB -0.187 29.542 29.700 0.047 0.000 0.791 88 E HN 0.539 nan 8.360 nan 0.000 0.548 89 I N 1.354 121.938 120.570 0.023 0.000 3.642 89 I HA -0.366 3.804 4.170 -0.000 0.000 0.171 89 I C 1.015 177.145 176.117 0.023 0.000 0.746 89 I CA 1.774 63.087 61.300 0.021 0.000 1.031 89 I CB -0.596 37.413 38.000 0.013 0.000 0.825 89 I HN 0.071 nan 8.210 nan 0.000 0.296 90 D N 1.367 121.776 120.400 0.016 0.000 2.393 90 D HA 0.161 4.801 4.640 -0.000 0.000 0.232 90 D C 0.931 177.244 176.300 0.021 0.000 1.192 90 D CA -0.047 53.959 54.000 0.010 0.000 0.882 90 D CB 0.439 41.237 40.800 -0.004 0.000 1.038 90 D HN 0.385 nan 8.370 nan 0.000 0.499 91 R N 1.380 121.894 120.500 0.022 0.000 2.538 91 R HA 0.159 4.499 4.340 -0.000 0.000 0.372 91 R C 0.006 176.301 176.300 -0.010 0.000 0.950 91 R CA -0.379 55.742 56.100 0.035 0.000 1.168 91 R CB 0.387 30.726 30.300 0.065 0.000 1.542 91 R HN 0.012 nan 8.270 nan 0.000 0.536 92 K N 1.393 121.767 120.400 -0.044 0.000 2.139 92 K HA 0.328 4.648 4.320 -0.000 0.000 0.243 92 K C 1.365 177.755 176.600 -0.350 0.000 0.983 92 K CA -0.124 56.102 56.287 -0.101 0.000 0.890 92 K CB 1.563 34.059 32.500 -0.006 0.000 1.090 92 K HN 0.184 nan 8.250 nan 0.000 0.445 93 I N -2.060 118.086 120.570 -0.707 0.000 3.700 93 I HA -0.375 3.795 4.170 -0.000 0.000 0.171 93 I C 0.574 176.130 176.117 -0.934 0.000 0.373 93 I CA 1.563 61.864 61.300 -1.664 0.000 1.250 93 I CB -1.128 35.904 38.000 -1.613 0.000 1.079 93 I HN 0.469 nan 8.210 nan 0.000 0.249 94 L N 0.347 121.288 121.223 -0.471 0.000 2.610 94 L HA 0.619 4.959 4.340 -0.000 0.000 0.232 94 L C 2.513 179.163 176.870 -0.365 0.000 1.149 94 L CA 1.262 55.931 54.840 -0.285 0.000 0.872 94 L CB -1.492 40.560 42.059 -0.013 0.000 0.992 94 L HN 0.394 nan 8.230 nan 0.000 0.447 95 A N 0.693 123.311 122.820 -0.337 0.000 1.834 95 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 95 A C 2.049 179.490 177.584 -0.237 0.000 1.203 95 A CA 2.071 53.974 52.037 -0.223 0.000 0.621 95 A CB -0.924 18.058 19.000 -0.029 0.000 0.841 95 A HN 0.491 nan 8.150 nan 0.000 0.446 96 D N -0.077 120.236 120.400 -0.144 0.000 2.182 96 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 96 D C 1.928 178.138 176.300 -0.150 0.000 0.986 96 D CA 1.321 55.260 54.000 -0.102 0.000 0.847 96 D CB -0.253 40.555 40.800 0.014 0.000 0.942 96 D HN 0.382 nan 8.370 nan 0.000 0.467 97 I N 1.154 121.605 120.570 -0.199 0.000 2.315 97 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 97 I C 2.596 178.408 176.117 -0.507 0.000 1.117 97 I CA 0.446 61.659 61.300 -0.144 0.000 1.404 97 I CB -1.496 36.428 38.000 -0.128 0.000 1.071 97 I HN -0.143 nan 8.210 nan 0.000 0.419 98 A N 1.052 123.252 122.820 -1.033 0.000 1.972 98 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 98 A C 2.487 179.745 177.584 -0.543 0.000 1.169 98 A CA 1.622 52.692 52.037 -1.613 0.000 0.635 98 A CB -0.877 17.507 19.000 -1.027 0.000 0.810 98 A HN 0.279 nan 8.150 nan 0.000 0.446 99 V N -1.848 117.870 119.914 -0.326 0.000 2.626 99 V HA -0.156 3.964 4.120 -0.000 0.000 0.252 99 V C 1.953 177.966 176.094 -0.134 0.000 1.067 99 V CA 1.338 63.519 62.300 -0.198 0.000 1.081 99 V CB -0.940 30.742 31.823 -0.235 0.000 0.686 99 V HN 0.522 nan 8.190 nan 0.000 0.468 100 F N 0.322 120.202 119.950 -0.116 0.000 2.802 100 F HA 0.163 4.690 4.527 -0.000 0.000 0.300 100 F C 1.056 176.882 175.800 0.043 0.000 1.168 100 F CA 0.457 58.438 58.000 -0.031 0.000 1.433 100 F CB 0.197 39.179 39.000 -0.030 0.000 1.115 100 F HN 0.209 nan 8.300 nan 0.000 0.582 101 D N -0.247 120.307 120.400 0.257 0.000 2.881 101 D HA -0.015 4.625 4.640 -0.000 0.000 0.238 101 D C 0.768 177.281 176.300 0.355 0.000 1.368 101 D CA 0.084 54.281 54.000 0.328 0.000 0.871 101 D CB 0.417 41.483 40.800 0.445 0.000 1.516 101 D HN -0.156 nan 8.370 nan 0.000 0.544 102 K N 0.349 120.871 120.400 0.203 0.000 2.211 102 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 102 K C 2.108 178.811 176.600 0.171 0.000 1.050 102 K CA 0.981 57.377 56.287 0.181 0.000 0.945 102 K CB -0.194 32.369 32.500 0.106 0.000 0.732 102 K HN 0.412 nan 8.250 nan 0.000 0.451 103 V N 0.198 120.196 119.914 0.141 0.000 2.219 103 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 103 V C 2.369 178.507 176.094 0.074 0.000 1.053 103 V CA 2.357 64.712 62.300 0.092 0.000 1.009 103 V CB -1.432 30.434 31.823 0.072 0.000 0.636 103 V HN 0.237 nan 8.190 nan 0.000 0.445 104 A N -1.029 121.828 122.820 0.062 0.000 1.975 104 A HA 0.170 4.490 4.320 -0.000 0.000 0.215 104 A C 1.953 179.490 177.584 -0.077 0.000 1.170 104 A CA 0.973 52.982 52.037 -0.047 0.000 0.656 104 A CB -0.619 18.294 19.000 -0.145 0.000 0.821 104 A HN 0.476 nan 8.150 nan 0.000 0.449 105 F N -0.297 119.684 119.950 0.052 0.000 2.259 105 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 105 F C 2.720 178.578 175.800 0.096 0.000 1.088 105 F CA 1.612 59.655 58.000 0.072 0.000 1.358 105 F CB -0.290 38.751 39.000 0.068 0.000 1.040 105 F HN 0.207 nan 8.300 nan 0.000 0.505 106 T N -0.639 114.060 114.554 0.241 0.000 2.962 106 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 106 T C 2.093 176.858 174.700 0.108 0.000 1.088 106 T CA 1.044 63.248 62.100 0.173 0.000 1.127 106 T CB -0.270 68.670 68.868 0.120 0.000 0.883 106 T HN 0.254 nan 8.240 nan 0.000 0.493 107 A N 1.105 123.968 122.820 0.072 0.000 1.898 107 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 107 A C 2.146 179.738 177.584 0.013 0.000 1.181 107 A CA 1.375 53.424 52.037 0.019 0.000 0.620 107 A CB -0.857 18.135 19.000 -0.013 0.000 0.819 107 A HN 0.528 nan 8.150 nan 0.000 0.442 108 L N 0.282 121.539 121.223 0.058 0.000 2.129 108 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 108 L C 2.246 179.114 176.870 -0.003 0.000 1.087 108 L CA 1.832 56.723 54.840 0.085 0.000 0.757 108 L CB -0.419 41.781 42.059 0.235 0.000 0.896 108 L HN 0.171 nan 8.230 nan 0.000 0.434 109 V N -0.314 119.601 119.914 0.002 0.000 2.469 109 V HA -0.227 3.893 4.120 -0.000 0.000 0.251 109 V C 2.552 178.474 176.094 -0.285 0.000 1.064 109 V CA 1.698 63.832 62.300 -0.277 0.000 1.066 109 V CB -0.818 30.992 31.823 -0.022 0.000 0.667 109 V HN 0.483 nan 8.190 nan 0.000 0.461 110 E N 0.744 120.862 120.200 -0.137 0.000 2.046 110 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 110 E C 2.173 178.697 176.600 -0.127 0.000 0.982 110 E CA 1.056 57.390 56.400 -0.111 0.000 0.800 110 E CB -0.294 29.370 29.700 -0.060 0.000 0.756 110 E HN 0.631 nan 8.360 nan 0.000 0.449 111 K N 1.364 121.696 120.400 -0.113 0.000 2.001 111 K HA -0.121 4.199 4.320 -0.000 0.000 0.214 111 K C 2.238 178.760 176.600 -0.130 0.000 1.050 111 K CA 1.735 57.965 56.287 -0.094 0.000 0.934 111 K CB -0.374 32.089 32.500 -0.061 0.000 0.718 111 K HN 0.097 nan 8.250 nan 0.000 0.443 112 A N 1.445 124.136 122.820 -0.215 0.000 1.972 112 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 112 A C 2.073 179.510 177.584 -0.244 0.000 1.169 112 A CA 1.734 53.618 52.037 -0.255 0.000 0.635 112 A CB -0.382 18.326 19.000 -0.487 0.000 0.810 112 A HN 0.238 nan 8.150 nan 0.000 0.446 113 K N 0.040 120.283 120.400 -0.262 0.000 2.147 113 K HA 0.018 4.338 4.320 -0.000 0.000 0.205 113 K C 1.390 177.923 176.600 -0.112 0.000 1.049 113 K CA 1.099 57.277 56.287 -0.183 0.000 0.936 113 K CB -0.300 32.104 32.500 -0.160 0.000 0.722 113 K HN 0.343 nan 8.250 nan 0.000 0.446 114 A N 0.185 122.946 122.820 -0.098 0.000 2.324 114 A HA 0.260 4.580 4.320 -0.000 0.000 0.240 114 A C 1.636 179.186 177.584 -0.057 0.000 1.347 114 A CA 0.702 52.700 52.037 -0.065 0.000 1.036 114 A CB -0.792 18.175 19.000 -0.056 0.000 0.917 114 A HN 0.408 nan 8.150 nan 0.000 0.519 115 A N -0.100 122.681 122.820 -0.065 0.000 1.948 115 A HA -0.017 4.303 4.320 -0.000 0.000 0.220 115 A C 1.056 178.620 177.584 -0.034 0.000 1.177 115 A CA 0.719 52.726 52.037 -0.050 0.000 0.636 115 A CB -0.401 18.568 19.000 -0.053 0.000 0.815 115 A HN 0.426 nan 8.150 nan 0.000 0.449 116 L N 0.515 121.718 121.223 -0.032 0.000 2.534 116 L HA 0.254 4.594 4.340 -0.000 0.000 0.271 116 L C 1.238 178.096 176.870 -0.021 0.000 1.178 116 L CA 0.153 54.979 54.840 -0.023 0.000 0.907 116 L CB -1.391 40.655 42.059 -0.022 0.000 1.164 116 L HN 0.409 nan 8.230 nan 0.000 0.482 117 A N 0.000 122.810 122.820 -0.017 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 117 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486