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 3i1r_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 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 R N 1.105 121.602 120.500 -0.006 0.000 2.442 2 R HA 0.382 4.722 4.340 -0.000 0.000 0.291 2 R C -0.848 175.447 176.300 -0.007 0.000 1.069 2 R CA 0.211 56.307 56.100 -0.007 0.000 1.022 2 R CB 0.935 31.231 30.300 -0.006 0.000 0.976 2 R HN 0.402 nan 8.270 nan 0.000 0.443 3 V N 7.191 127.100 119.914 -0.009 0.000 2.313 3 V HA 0.035 4.155 4.120 -0.000 0.000 0.278 3 V C 1.203 177.290 176.094 -0.012 0.000 1.017 3 V CA -0.575 61.719 62.300 -0.010 0.000 0.823 3 V CB 1.334 33.150 31.823 -0.012 0.000 1.010 3 V HN 0.817 nan 8.190 nan 0.000 0.443 4 K N 5.091 125.484 120.400 -0.011 0.000 2.007 4 K HA -0.255 4.065 4.320 -0.000 0.000 0.231 4 K C 0.867 177.459 176.600 -0.014 0.000 1.044 4 K CA 1.786 58.066 56.287 -0.011 0.000 0.996 4 K CB -0.202 32.291 32.500 -0.011 0.000 0.738 4 K HN 0.538 nan 8.250 nan 0.000 0.447 5 R N 1.436 121.925 120.500 -0.018 0.000 1.884 5 R HA -0.193 4.147 4.340 -0.000 0.000 0.377 5 R C 0.081 176.368 176.300 -0.022 0.000 1.211 5 R CA 0.520 56.606 56.100 -0.024 0.000 1.026 5 R CB -1.387 28.898 30.300 -0.024 0.000 3.052 5 R HN 0.947 nan 8.270 nan 0.000 0.489 6 G N 1.602 110.387 108.800 -0.025 0.000 4.386 6 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.183 6 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.183 6 G C 0.598 175.487 174.900 -0.018 0.000 1.226 6 G CA 0.344 45.433 45.100 -0.018 0.000 0.926 6 G HN 1.072 nan 8.290 nan 0.000 0.306 7 V N 2.318 122.223 119.914 -0.016 0.000 2.490 7 V HA -0.051 4.069 4.120 -0.000 0.000 0.250 7 V C 2.588 178.669 176.094 -0.022 0.000 1.061 7 V CA 2.815 65.107 62.300 -0.013 0.000 1.064 7 V CB -0.503 31.314 31.823 -0.011 0.000 0.670 7 V HN 0.896 nan 8.190 nan 0.000 0.461 8 I N 0.377 120.928 120.570 -0.032 0.000 2.703 8 I HA 0.340 4.510 4.170 -0.000 0.000 0.259 8 I C 2.512 178.583 176.117 -0.077 0.000 1.151 8 I CA 1.630 62.904 61.300 -0.044 0.000 1.470 8 I CB -1.159 36.815 38.000 -0.042 0.000 1.112 8 I HN 0.173 nan 8.210 nan 0.000 0.437 9 A N 2.537 125.307 122.820 -0.083 0.000 1.851 9 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 9 A C 2.607 180.091 177.584 -0.166 0.000 1.195 9 A CA 2.655 54.604 52.037 -0.147 0.000 0.622 9 A CB -0.931 18.015 19.000 -0.090 0.000 0.831 9 A HN 0.663 nan 8.150 nan 0.000 0.444 10 R N -0.189 120.287 120.500 -0.041 0.000 2.115 10 R HA 0.093 4.433 4.340 -0.000 0.000 0.230 10 R C 2.076 178.376 176.300 -0.000 0.000 1.111 10 R CA 1.609 57.725 56.100 0.026 0.000 0.976 10 R CB -0.687 29.640 30.300 0.046 0.000 0.870 10 R HN 0.335 nan 8.270 nan 0.000 0.445 11 A N 1.806 124.612 122.820 -0.023 0.000 1.896 11 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 11 A C 2.257 179.834 177.584 -0.013 0.000 1.206 11 A CA 2.035 54.065 52.037 -0.012 0.000 0.647 11 A CB -0.686 18.303 19.000 -0.019 0.000 0.828 11 A HN 0.492 nan 8.150 nan 0.000 0.455 12 R N -1.724 118.729 120.500 -0.079 0.000 2.073 12 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 12 R C 2.170 178.448 176.300 -0.037 0.000 1.134 12 R CA 1.783 57.828 56.100 -0.090 0.000 0.952 12 R CB -0.677 29.487 30.300 -0.226 0.000 0.850 12 R HN 0.809 nan 8.270 nan 0.000 0.433 13 H N 0.243 119.254 119.070 -0.098 0.000 2.289 13 H HA -0.138 4.418 4.556 -0.000 0.000 0.296 13 H C 2.240 177.620 175.328 0.086 0.000 1.091 13 H CA 1.726 57.703 56.048 -0.118 0.000 1.274 13 H CB 0.040 29.633 29.762 -0.282 0.000 1.364 13 H HN 0.074 nan 8.280 nan 0.000 0.490 14 K N 0.961 121.460 120.400 0.165 0.000 2.103 14 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 14 K C 2.194 178.867 176.600 0.121 0.000 1.048 14 K CA 1.312 57.673 56.287 0.123 0.000 0.930 14 K CB -0.003 32.540 32.500 0.072 0.000 0.716 14 K HN 0.125 nan 8.250 nan 0.000 0.444 15 K N 0.434 120.903 120.400 0.115 0.000 2.152 15 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 15 K C 1.766 178.452 176.600 0.143 0.000 1.048 15 K CA 1.432 57.784 56.287 0.108 0.000 0.933 15 K CB 0.001 32.557 32.500 0.094 0.000 0.721 15 K HN 0.052 nan 8.250 nan 0.000 0.447 16 I N 0.788 121.498 120.570 0.234 0.000 2.364 16 I HA -0.215 3.955 4.170 -0.000 0.000 0.241 16 I C 2.047 178.280 176.117 0.193 0.000 1.082 16 I CA 0.362 61.813 61.300 0.252 0.000 1.401 16 I CB -0.339 37.920 38.000 0.432 0.000 1.126 16 I HN 0.063 nan 8.210 nan 0.000 0.429 17 L N 0.849 122.217 121.223 0.242 0.000 2.040 17 L HA -0.357 3.983 4.340 -0.000 0.000 0.228 17 L C 2.525 179.442 176.870 0.078 0.000 1.092 17 L CA 2.201 57.134 54.840 0.155 0.000 0.805 17 L CB -1.545 40.603 42.059 0.148 0.000 0.905 17 L HN 0.334 nan 8.230 nan 0.000 0.443 18 K N 0.129 120.572 120.400 0.072 0.000 2.113 18 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 18 K C 1.995 178.590 176.600 -0.008 0.000 1.047 18 K CA 1.535 57.839 56.287 0.027 0.000 0.928 18 K CB -0.143 32.378 32.500 0.035 0.000 0.716 18 K HN 0.486 nan 8.250 nan 0.000 0.446 19 Q N -0.966 118.842 119.800 0.013 0.000 2.472 19 Q HA 0.063 4.403 4.340 -0.000 0.000 0.208 19 Q C 1.483 177.426 176.000 -0.093 0.000 0.958 19 Q CA 0.775 56.569 55.803 -0.014 0.000 0.932 19 Q CB 0.211 28.971 28.738 0.037 0.000 1.007 19 Q HN 0.419 nan 8.270 nan 0.000 0.508 20 A N 0.929 123.700 122.820 -0.082 0.000 2.251 20 A HA 0.040 4.360 4.320 -0.000 0.000 0.209 20 A C 0.399 177.728 177.584 -0.424 0.000 1.187 20 A CA -0.078 51.867 52.037 -0.154 0.000 0.823 20 A CB 0.128 19.172 19.000 0.073 0.000 0.846 20 A HN 0.066 nan 8.150 nan 0.000 0.486 21 K N -0.634 119.580 120.400 -0.311 0.000 2.436 21 K HA 0.332 4.652 4.320 -0.000 0.000 0.275 21 K C 1.229 177.615 176.600 -0.357 0.000 0.999 21 K CA 0.758 56.903 56.287 -0.236 0.000 0.980 21 K CB 0.197 32.617 32.500 -0.134 0.000 0.919 21 K HN 0.518 nan 8.250 nan 0.000 0.484 22 G N 1.721 110.411 108.800 -0.183 0.000 2.225 22 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 22 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 22 G C -0.177 174.743 174.900 0.034 0.000 0.988 22 G CA -0.126 44.916 45.100 -0.096 0.000 0.625 22 G HN 0.631 nan 8.290 nan 0.000 0.527 23 Y N -0.390 119.946 120.300 0.059 0.000 2.304 23 Y HA 0.490 5.040 4.550 -0.000 0.000 0.327 23 Y C 0.883 176.848 175.900 0.108 0.000 1.209 23 Y CA -1.197 56.952 58.100 0.082 0.000 1.299 23 Y CB 0.532 39.028 38.460 0.059 0.000 1.249 23 Y HN 0.198 nan 8.280 nan 0.000 0.519 24 Y N 2.192 122.606 120.300 0.190 0.000 2.425 24 Y HA 0.356 4.906 4.550 -0.000 0.000 0.331 24 Y C 0.894 176.841 175.900 0.078 0.000 1.157 24 Y CA 0.616 58.776 58.100 0.100 0.000 1.372 24 Y CB 0.217 38.717 38.460 0.067 0.000 1.253 24 Y HN 0.894 nan 8.280 nan 0.000 0.536 25 G N 3.839 112.171 108.800 -0.779 0.000 2.629 25 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.313 25 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.313 25 G C 1.012 175.757 174.900 -0.258 0.000 1.217 25 G CA 0.944 45.625 45.100 -0.699 0.000 0.994 25 G HN 1.564 nan 8.290 nan 0.000 0.549 26 A N -0.288 122.420 122.820 -0.188 0.000 2.167 26 A HA 0.210 4.530 4.320 -0.000 0.000 0.214 26 A C 2.323 179.898 177.584 -0.016 0.000 1.151 26 A CA 1.753 53.744 52.037 -0.076 0.000 0.735 26 A CB -0.281 18.685 19.000 -0.057 0.000 0.802 26 A HN 0.588 nan 8.150 nan 0.000 0.467 27 R N 0.231 120.734 120.500 0.005 0.000 2.193 27 R HA -0.095 4.245 4.340 -0.000 0.000 0.229 27 R C 1.810 178.204 176.300 0.157 0.000 1.110 27 R CA 1.525 57.679 56.100 0.090 0.000 0.988 27 R CB -0.085 30.294 30.300 0.133 0.000 0.871 27 R HN 0.692 nan 8.270 nan 0.000 0.458 28 S N -1.145 114.614 115.700 0.099 0.000 2.526 28 S HA 0.180 4.650 4.470 -0.000 0.000 0.220 28 S C 1.493 176.117 174.600 0.040 0.000 1.017 28 S CA -0.606 57.637 58.200 0.071 0.000 0.930 28 S CB 0.481 63.702 63.200 0.035 0.000 0.856 28 S HN 0.186 nan 8.310 nan 0.000 0.497 29 R N 0.583 121.099 120.500 0.026 0.000 2.119 29 R HA 0.355 4.695 4.340 -0.000 0.000 0.202 29 R C -0.280 176.039 176.300 0.031 0.000 1.114 29 R CA 0.391 56.500 56.100 0.015 0.000 1.089 29 R CB -0.052 30.238 30.300 -0.016 0.000 1.000 29 R HN 0.220 nan 8.270 nan 0.000 0.487 30 V N 2.395 122.326 119.914 0.028 0.000 2.383 30 V HA 0.022 4.142 4.120 -0.000 0.000 0.275 30 V C 0.596 176.737 176.094 0.078 0.000 1.036 30 V CA -0.409 61.916 62.300 0.041 0.000 0.889 30 V CB 1.113 32.948 31.823 0.019 0.000 0.985 30 V HN 0.253 nan 8.190 nan 0.000 0.459 31 Y N 5.207 125.497 120.300 -0.016 0.000 2.165 31 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 31 Y C 2.476 178.430 175.900 0.089 0.000 1.155 31 Y CA 2.325 60.446 58.100 0.036 0.000 1.164 31 Y CB -0.028 38.392 38.460 -0.067 0.000 0.978 31 Y HN 0.627 nan 8.280 nan 0.000 0.513 32 R N -0.438 120.101 120.500 0.064 0.000 2.094 32 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 32 R C 2.056 178.325 176.300 -0.052 0.000 1.137 32 R CA 2.401 58.499 56.100 -0.003 0.000 0.943 32 R CB -0.590 29.740 30.300 0.049 0.000 0.850 32 R HN 0.353 nan 8.270 nan 0.000 0.433 33 V N 0.322 120.224 119.914 -0.020 0.000 2.283 33 V HA -0.161 3.959 4.120 -0.000 0.000 0.243 33 V C 2.394 178.479 176.094 -0.016 0.000 1.039 33 V CA 1.781 64.075 62.300 -0.010 0.000 1.016 33 V CB -0.804 31.020 31.823 0.001 0.000 0.650 33 V HN 0.520 nan 8.190 nan 0.000 0.449 34 A N -0.401 122.413 122.820 -0.010 0.000 1.986 34 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 34 A C 2.102 179.673 177.584 -0.022 0.000 1.171 34 A CA 2.258 54.312 52.037 0.029 0.000 0.640 34 A CB -0.773 18.268 19.000 0.068 0.000 0.811 34 A HN 0.538 nan 8.150 nan 0.000 0.451 35 F N 0.563 120.324 119.950 -0.315 0.000 2.031 35 F HA -0.255 4.272 4.527 -0.000 0.000 0.295 35 F C 2.597 178.303 175.800 -0.157 0.000 1.133 35 F CA 2.436 60.242 58.000 -0.323 0.000 1.188 35 F CB -0.505 38.137 39.000 -0.597 0.000 0.974 35 F HN 0.303 nan 8.300 nan 0.000 0.473 36 Q N 0.094 119.873 119.800 -0.035 0.000 2.308 36 Q HA -0.222 4.118 4.340 -0.000 0.000 0.209 36 Q C 2.171 178.073 176.000 -0.164 0.000 0.985 36 Q CA 1.361 57.105 55.803 -0.098 0.000 0.881 36 Q CB -0.481 28.248 28.738 -0.015 0.000 0.917 36 Q HN 0.582 nan 8.270 nan 0.000 0.443 37 A N -0.051 122.688 122.820 -0.135 0.000 1.903 37 A HA -0.031 4.289 4.320 -0.000 0.000 0.213 37 A C 2.272 179.762 177.584 -0.157 0.000 1.185 37 A CA 0.598 52.541 52.037 -0.156 0.000 0.628 37 A CB -0.316 18.622 19.000 -0.104 0.000 0.830 37 A HN 0.184 nan 8.150 nan 0.000 0.446 38 V N 0.618 120.476 119.914 -0.093 0.000 2.295 38 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 38 V C 2.438 178.439 176.094 -0.154 0.000 1.049 38 V CA 2.043 64.322 62.300 -0.035 0.000 1.024 38 V CB -0.692 31.095 31.823 -0.060 0.000 0.648 38 V HN 0.557 nan 8.190 nan 0.000 0.447 39 I N -0.075 120.309 120.570 -0.311 0.000 2.118 39 I HA -0.361 3.809 4.170 -0.000 0.000 0.241 39 I C 2.617 178.589 176.117 -0.242 0.000 1.070 39 I CA 2.311 63.428 61.300 -0.304 0.000 1.327 39 I CB -0.483 37.280 38.000 -0.395 0.000 1.034 39 I HN 0.314 nan 8.210 nan 0.000 0.405 40 K N 1.201 121.441 120.400 -0.266 0.000 2.074 40 K HA -0.244 4.076 4.320 -0.000 0.000 0.209 40 K C 2.161 178.558 176.600 -0.337 0.000 1.048 40 K CA 1.741 57.809 56.287 -0.364 0.000 0.926 40 K CB -0.216 32.056 32.500 -0.381 0.000 0.713 40 K HN 0.321 nan 8.250 nan 0.000 0.444 41 A N 0.728 123.447 122.820 -0.168 0.000 1.884 41 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 41 A C 2.448 180.040 177.584 0.014 0.000 1.197 41 A CA 2.320 54.354 52.037 -0.005 0.000 0.637 41 A CB -1.747 17.294 19.000 0.068 0.000 0.827 41 A HN 0.592 nan 8.150 nan 0.000 0.450 42 G N -1.277 107.504 108.800 -0.030 0.000 2.469 42 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 42 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 42 G C 1.592 176.488 174.900 -0.008 0.000 1.136 42 G CA 1.117 46.213 45.100 -0.008 0.000 0.759 42 G HN 0.690 nan 8.290 nan 0.000 0.562 43 Q N -0.494 119.241 119.800 -0.107 0.000 1.921 43 Q HA -0.145 4.195 4.340 -0.000 0.000 0.208 43 Q C 2.336 178.330 176.000 -0.009 0.000 0.994 43 Q CA 1.639 57.361 55.803 -0.135 0.000 0.857 43 Q CB -0.476 28.084 28.738 -0.296 0.000 0.925 43 Q HN 0.672 nan 8.270 nan 0.000 0.421 44 Y N 0.614 120.924 120.300 0.017 0.000 2.181 44 Y HA -0.351 4.199 4.550 -0.000 0.000 0.284 44 Y C 2.536 178.468 175.900 0.052 0.000 1.179 44 Y CA 0.414 58.529 58.100 0.026 0.000 1.179 44 Y CB -0.320 38.139 38.460 -0.002 0.000 0.973 44 Y HN 0.267 nan 8.280 nan 0.000 0.519 45 A N -0.134 122.817 122.820 0.219 0.000 1.851 45 A HA -0.295 4.025 4.320 -0.000 0.000 0.216 45 A C 1.981 179.654 177.584 0.149 0.000 1.195 45 A CA 1.826 53.956 52.037 0.156 0.000 0.622 45 A CB -1.501 17.576 19.000 0.129 0.000 0.831 45 A HN 0.623 nan 8.150 nan 0.000 0.444 46 Y N 0.409 120.735 120.300 0.044 0.000 2.114 46 Y HA -0.293 4.257 4.550 -0.000 0.000 0.282 46 Y C 2.601 178.524 175.900 0.038 0.000 1.165 46 Y CA 2.499 60.618 58.100 0.031 0.000 1.148 46 Y CB -0.272 38.197 38.460 0.014 0.000 0.972 46 Y HN 0.326 nan 8.280 nan 0.000 0.504 47 R N 0.233 120.902 120.500 0.281 0.000 2.083 47 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 47 R C 1.361 177.689 176.300 0.047 0.000 1.137 47 R CA 2.238 58.442 56.100 0.173 0.000 0.951 47 R CB -0.376 30.045 30.300 0.202 0.000 0.851 47 R HN 0.393 nan 8.270 nan 0.000 0.434 48 D N -0.347 120.088 120.400 0.058 0.000 2.323 48 D HA -0.039 4.601 4.640 -0.000 0.000 0.209 48 D C 1.745 178.040 176.300 -0.008 0.000 0.973 48 D CA 0.407 54.420 54.000 0.021 0.000 0.874 48 D CB -0.124 40.694 40.800 0.031 0.000 0.930 48 D HN 0.240 nan 8.370 nan 0.000 0.521 49 R N 0.362 120.838 120.500 -0.040 0.000 2.159 49 R HA -0.059 4.281 4.340 -0.000 0.000 0.237 49 R C 1.965 178.214 176.300 -0.085 0.000 1.131 49 R CA 0.983 57.039 56.100 -0.072 0.000 0.982 49 R CB 0.149 30.367 30.300 -0.136 0.000 0.868 49 R HN 0.044 nan 8.270 nan 0.000 0.453 50 R N -0.311 120.127 120.500 -0.104 0.000 2.080 50 R HA 0.009 4.349 4.340 -0.000 0.000 0.222 50 R C 2.277 178.555 176.300 -0.036 0.000 1.107 50 R CA 0.922 56.975 56.100 -0.079 0.000 0.980 50 R CB -0.021 30.231 30.300 -0.081 0.000 0.879 50 R HN 0.190 nan 8.270 nan 0.000 0.439 51 Q N 0.017 119.801 119.800 -0.028 0.000 2.084 51 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 51 Q C 2.100 178.084 176.000 -0.026 0.000 0.978 51 Q CA 1.291 57.077 55.803 -0.028 0.000 0.844 51 Q CB -0.083 28.637 28.738 -0.029 0.000 0.898 51 Q HN 0.222 nan 8.270 nan 0.000 0.426 52 R N 0.892 121.394 120.500 0.004 0.000 2.154 52 R HA -0.224 4.116 4.340 -0.000 0.000 0.236 52 R C 2.085 178.448 176.300 0.105 0.000 1.121 52 R CA 2.040 58.184 56.100 0.073 0.000 0.915 52 R CB -0.133 30.234 30.300 0.112 0.000 0.856 52 R HN 0.109 nan 8.270 nan 0.000 0.431 53 K N 0.381 120.818 120.400 0.061 0.000 2.127 53 K HA -0.257 4.063 4.320 -0.000 0.000 0.212 53 K C 2.079 178.671 176.600 -0.014 0.000 1.050 53 K CA 2.093 58.401 56.287 0.035 0.000 0.929 53 K CB -0.477 32.036 32.500 0.022 0.000 0.715 53 K HN 0.466 nan 8.250 nan 0.000 0.457 54 R N 1.089 121.568 120.500 -0.035 0.000 2.051 54 R HA -0.029 4.311 4.340 -0.000 0.000 0.225 54 R C 2.646 178.859 176.300 -0.144 0.000 1.155 54 R CA 0.894 56.953 56.100 -0.070 0.000 0.945 54 R CB -0.530 29.735 30.300 -0.059 0.000 0.840 54 R HN 0.295 nan 8.270 nan 0.000 0.432 55 Q N 0.485 120.184 119.800 -0.168 0.000 2.082 55 Q HA -0.242 4.098 4.340 -0.000 0.000 0.211 55 Q C 2.098 177.835 176.000 -0.438 0.000 1.002 55 Q CA 2.039 57.668 55.803 -0.289 0.000 0.868 55 Q CB -0.462 28.071 28.738 -0.342 0.000 0.931 55 Q HN 0.244 nan 8.270 nan 0.000 0.414 56 F N 0.441 120.109 119.950 -0.471 0.000 2.011 56 F HA -0.299 4.228 4.527 -0.000 0.000 0.296 56 F C 2.784 177.827 175.800 -1.262 0.000 1.144 56 F CA 1.927 59.376 58.000 -0.917 0.000 1.185 56 F CB -0.606 37.787 39.000 -1.011 0.000 0.961 56 F HN 0.087 nan 8.300 nan 0.000 0.485 57 R N 0.980 120.951 120.500 -0.880 0.000 2.234 57 R HA -0.402 3.938 4.340 -0.000 0.000 0.241 57 R C 2.197 178.396 176.300 -0.169 0.000 1.115 57 R CA 2.928 58.845 56.100 -0.305 0.000 0.913 57 R CB -1.031 29.266 30.300 -0.004 0.000 0.911 57 R HN 0.586 nan 8.270 nan 0.000 0.430 58 Q N 0.025 119.712 119.800 -0.189 0.000 2.234 58 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 58 Q C 2.144 178.055 176.000 -0.149 0.000 0.980 58 Q CA 1.655 57.377 55.803 -0.136 0.000 0.869 58 Q CB -0.281 28.373 28.738 -0.140 0.000 0.912 58 Q HN 0.543 nan 8.270 nan 0.000 0.436 59 L N -0.154 120.919 121.223 -0.251 0.000 2.023 59 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 59 L C 2.007 178.873 176.870 -0.007 0.000 1.073 59 L CA 1.651 56.372 54.840 -0.199 0.000 0.745 59 L CB -0.885 40.972 42.059 -0.337 0.000 0.900 59 L HN 0.481 nan 8.230 nan 0.000 0.435 60 W N 0.705 122.046 121.300 0.068 0.000 2.318 60 W HA -0.253 4.407 4.660 0.000 0.000 0.313 60 W C 2.642 179.208 176.519 0.078 0.000 1.221 60 W CA 0.805 58.205 57.345 0.091 0.000 1.266 60 W CB -1.349 28.190 29.460 0.131 0.000 1.150 60 W HN 0.181 nan 8.180 nan 0.000 0.496 61 I N 0.440 121.169 120.570 0.265 0.000 2.208 61 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 61 I C 2.627 178.745 176.117 0.002 0.000 1.097 61 I CA 1.719 63.073 61.300 0.090 0.000 1.363 61 I CB -0.976 36.930 38.000 -0.156 0.000 1.051 61 I HN -0.132 nan 8.210 nan 0.000 0.413 62 A N 1.733 124.541 122.820 -0.019 0.000 1.892 62 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 62 A C 2.242 179.829 177.584 0.004 0.000 1.188 62 A CA 2.548 54.562 52.037 -0.037 0.000 0.631 62 A CB -0.608 18.361 19.000 -0.052 0.000 0.822 62 A HN 0.522 nan 8.150 nan 0.000 0.447 63 R N 0.087 120.611 120.500 0.040 0.000 2.062 63 R HA 0.115 4.455 4.340 -0.000 0.000 0.229 63 R C 1.774 178.087 176.300 0.022 0.000 1.128 63 R CA 1.726 57.834 56.100 0.013 0.000 0.960 63 R CB -1.162 29.149 30.300 0.020 0.000 0.855 63 R HN 0.445 nan 8.270 nan 0.000 0.432 64 I N 1.444 122.101 120.570 0.146 0.000 2.163 64 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 64 I C 2.253 178.531 176.117 0.269 0.000 1.085 64 I CA 1.953 63.412 61.300 0.265 0.000 1.347 64 I CB -0.518 37.798 38.000 0.527 0.000 1.044 64 I HN 0.420 nan 8.210 nan 0.000 0.408 65 N N 0.352 119.224 118.700 0.287 0.000 2.094 65 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 65 N C 1.922 177.481 175.510 0.082 0.000 1.023 65 N CA 1.327 54.512 53.050 0.226 0.000 0.857 65 N CB -0.050 38.502 38.487 0.109 0.000 1.013 65 N HN 0.368 nan 8.380 nan 0.000 0.426 66 A N 0.756 123.587 122.820 0.017 0.000 1.883 66 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 66 A C 2.272 179.817 177.584 -0.065 0.000 1.186 66 A CA 1.892 53.909 52.037 -0.032 0.000 0.624 66 A CB -1.176 17.788 19.000 -0.060 0.000 0.822 66 A HN 0.469 nan 8.150 nan 0.000 0.444 67 A N -0.109 122.627 122.820 -0.139 0.000 1.829 67 A HA 0.121 4.441 4.320 -0.000 0.000 0.216 67 A C 2.577 180.162 177.584 0.001 0.000 1.207 67 A CA 2.821 54.717 52.037 -0.235 0.000 0.622 67 A CB -1.560 16.913 19.000 -0.878 0.000 0.846 67 A HN 1.381 nan 8.150 nan 0.000 0.447 68 A N -0.580 122.289 122.820 0.082 0.000 1.891 68 A HA -0.385 3.934 4.320 -0.000 0.000 0.221 68 A C 2.103 179.658 177.584 -0.047 0.000 1.394 68 A CA 3.562 55.517 52.037 -0.136 0.000 0.730 68 A CB -0.969 17.831 19.000 -0.333 0.000 0.845 68 A HN 0.564 nan 8.150 nan 0.000 0.471 69 R N -0.828 119.666 120.500 -0.010 0.000 2.270 69 R HA -0.277 4.063 4.340 -0.000 0.000 0.260 69 R C 2.214 178.510 176.300 -0.006 0.000 1.127 69 R CA 2.664 58.767 56.100 0.005 0.000 0.969 69 R CB -0.984 29.323 30.300 0.012 0.000 0.918 69 R HN 0.696 nan 8.270 nan 0.000 0.455 70 Q N -0.216 119.577 119.800 -0.012 0.000 2.224 70 Q HA 0.051 4.391 4.340 -0.000 0.000 0.203 70 Q C 0.429 176.430 176.000 0.002 0.000 0.970 70 Q CA 1.472 57.269 55.803 -0.010 0.000 0.865 70 Q CB 0.119 28.842 28.738 -0.024 0.000 0.922 70 Q HN 0.435 nan 8.270 nan 0.000 0.445 71 N N -0.739 117.964 118.700 0.005 0.000 2.320 71 N HA 0.155 4.895 4.740 -0.000 0.000 0.237 71 N C -0.183 175.321 175.510 -0.011 0.000 1.129 71 N CA 0.679 53.729 53.050 0.001 0.000 0.854 71 N CB 0.997 39.485 38.487 0.003 0.000 1.083 71 N HN 0.317 nan 8.380 nan 0.000 0.504 72 G N 1.493 110.290 108.800 -0.006 0.000 2.198 72 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 72 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 72 G C -0.243 174.660 174.900 0.004 0.000 1.042 72 G CA 0.103 45.203 45.100 0.001 0.000 0.791 72 G HN 0.410 nan 8.290 nan 0.000 0.502 73 I N 0.252 120.820 120.570 -0.003 0.000 2.827 73 I HA 0.674 4.844 4.170 -0.000 0.000 0.298 73 I C 0.442 176.579 176.117 0.033 0.000 1.235 73 I CA -0.090 61.220 61.300 0.016 0.000 1.021 73 I CB 1.990 40.002 38.000 0.019 0.000 1.259 73 I HN 0.511 nan 8.210 nan 0.000 0.427 74 S N 5.132 120.876 115.700 0.073 0.000 2.614 74 S HA 0.150 4.620 4.470 -0.000 0.000 0.265 74 S C 0.972 175.684 174.600 0.186 0.000 1.303 74 S CA 0.126 58.397 58.200 0.118 0.000 1.000 74 S CB 0.577 63.845 63.200 0.114 0.000 0.935 74 S HN 0.738 nan 8.310 nan 0.000 0.551 75 Y N 2.450 122.820 120.300 0.116 0.000 2.145 75 Y HA -0.112 4.438 4.550 -0.000 0.000 0.286 75 Y C 2.396 178.413 175.900 0.195 0.000 1.145 75 Y CA 2.283 60.497 58.100 0.190 0.000 1.148 75 Y CB -0.935 37.613 38.460 0.147 0.000 0.981 75 Y HN 0.781 nan 8.280 nan 0.000 0.507 76 S N 1.007 116.906 115.700 0.332 0.000 2.456 76 S HA -0.318 4.152 4.470 -0.000 0.000 0.232 76 S C 1.873 176.503 174.600 0.049 0.000 1.046 76 S CA 1.895 60.200 58.200 0.176 0.000 1.175 76 S CB -0.624 62.674 63.200 0.164 0.000 1.129 76 S HN 0.424 nan 8.310 nan 0.000 0.420 77 K N 0.177 120.624 120.400 0.078 0.000 2.052 77 K HA -0.221 4.099 4.320 -0.000 0.000 0.215 77 K C 1.888 178.517 176.600 0.048 0.000 1.053 77 K CA 1.952 58.272 56.287 0.055 0.000 0.934 77 K CB -0.550 31.991 32.500 0.069 0.000 0.717 77 K HN 0.365 nan 8.250 nan 0.000 0.450 78 F N 1.726 121.609 119.950 -0.111 0.000 2.027 78 F HA -0.338 4.189 4.527 -0.000 0.000 0.297 78 F C 2.215 177.892 175.800 -0.206 0.000 1.129 78 F CA 1.413 59.318 58.000 -0.158 0.000 1.195 78 F CB -0.112 38.791 39.000 -0.163 0.000 0.960 78 F HN -0.048 nan 8.300 nan 0.000 0.485 79 I N 0.814 121.134 120.570 -0.416 0.000 2.118 79 I HA -0.400 3.770 4.170 -0.000 0.000 0.241 79 I C 2.337 178.277 176.117 -0.294 0.000 1.070 79 I CA 2.060 63.077 61.300 -0.471 0.000 1.327 79 I CB -1.682 36.077 38.000 -0.402 0.000 1.034 79 I HN 0.461 nan 8.210 nan 0.000 0.405 80 N N 1.146 119.740 118.700 -0.177 0.000 2.061 80 N HA -0.183 4.557 4.740 -0.000 0.000 0.193 80 N C 1.989 177.427 175.510 -0.121 0.000 1.030 80 N CA 1.825 54.809 53.050 -0.109 0.000 0.856 80 N CB -0.146 38.309 38.487 -0.053 0.000 1.023 80 N HN 0.387 nan 8.380 nan 0.000 0.424 81 G N 1.763 110.484 108.800 -0.132 0.000 2.446 81 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 81 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 81 G C 1.742 176.533 174.900 -0.181 0.000 1.168 81 G CA 0.550 45.575 45.100 -0.125 0.000 0.771 81 G HN 0.263 nan 8.290 nan 0.000 0.551 82 L N 0.175 121.217 121.223 -0.303 0.000 2.046 82 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 82 L C 2.835 179.588 176.870 -0.194 0.000 1.077 82 L CA 1.649 56.306 54.840 -0.304 0.000 0.747 82 L CB -0.408 41.373 42.059 -0.463 0.000 0.896 82 L HN 0.286 nan 8.230 nan 0.000 0.432 83 K N 0.876 121.172 120.400 -0.174 0.000 2.002 83 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 83 K C 2.151 178.699 176.600 -0.086 0.000 1.048 83 K CA 1.551 57.770 56.287 -0.114 0.000 0.930 83 K CB 0.041 32.484 32.500 -0.094 0.000 0.714 83 K HN 0.161 nan 8.250 nan 0.000 0.438 84 K N 0.399 120.750 120.400 -0.082 0.000 2.097 84 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 84 K C 0.592 177.155 176.600 -0.063 0.000 1.050 84 K CA 0.631 56.882 56.287 -0.061 0.000 0.938 84 K CB -0.185 32.285 32.500 -0.051 0.000 0.718 84 K HN 0.227 nan 8.250 nan 0.000 0.442 85 A N 2.364 125.135 122.820 -0.082 0.000 2.532 85 A HA -0.028 4.292 4.320 -0.000 0.000 0.269 85 A C -0.053 177.491 177.584 -0.067 0.000 1.079 85 A CA 0.347 52.337 52.037 -0.078 0.000 0.800 85 A CB -0.499 18.436 19.000 -0.107 0.000 1.000 85 A HN 0.299 nan 8.150 nan 0.000 0.522 86 S N 2.260 117.929 115.700 -0.050 0.000 4.454 86 S HA -0.090 4.380 4.470 -0.000 0.000 0.400 86 S C 1.658 176.230 174.600 -0.046 0.000 0.563 86 S CA 0.344 58.519 58.200 -0.042 0.000 1.318 86 S CB -1.376 61.802 63.200 -0.036 0.000 1.958 86 S HN 1.572 nan 8.310 nan 0.000 0.349 87 V N 1.588 121.476 119.914 -0.043 0.000 0.732 87 V HA -0.407 3.713 4.120 -0.000 0.000 0.093 87 V C 1.139 177.197 176.094 -0.061 0.000 0.993 87 V CA 2.159 64.432 62.300 -0.046 0.000 3.114 87 V CB -1.304 30.497 31.823 -0.036 0.000 0.354 87 V HN 1.151 nan 8.190 nan 0.000 0.282 88 E N 0.812 120.977 120.200 -0.059 0.000 3.117 88 E HA -0.206 4.144 4.350 -0.000 0.000 0.156 88 E C -0.636 175.916 176.600 -0.081 0.000 1.699 88 E CA 0.991 57.348 56.400 -0.072 0.000 0.728 88 E CB -1.067 28.578 29.700 -0.092 0.000 1.091 88 E HN 0.946 nan 8.360 nan 0.000 0.369 89 I N -0.269 120.263 120.570 -0.064 0.000 2.562 89 I HA 0.798 4.968 4.170 -0.000 0.000 0.301 89 I C 0.058 176.140 176.117 -0.058 0.000 1.003 89 I CA -0.659 60.605 61.300 -0.060 0.000 1.127 89 I CB 2.141 40.116 38.000 -0.043 0.000 1.304 89 I HN 0.160 nan 8.210 nan 0.000 0.446 90 D N 4.136 124.501 120.400 -0.059 0.000 2.115 90 D HA 0.113 4.753 4.640 -0.000 0.000 0.161 90 D C -0.701 175.566 176.300 -0.055 0.000 1.181 90 D CA -0.530 53.436 54.000 -0.057 0.000 0.868 90 D CB 1.716 42.478 40.800 -0.064 0.000 2.440 90 D HN 0.672 nan 8.370 nan 0.000 0.502 91 R N 1.982 122.444 120.500 -0.063 0.000 2.644 91 R HA -0.061 4.279 4.340 -0.000 0.000 0.265 91 R C 1.712 177.953 176.300 -0.100 0.000 0.985 91 R CA 0.775 56.823 56.100 -0.086 0.000 1.097 91 R CB 0.825 31.039 30.300 -0.143 0.000 0.931 91 R HN 0.359 nan 8.270 nan 0.000 0.419 92 K N 2.531 122.889 120.400 -0.070 0.000 2.062 92 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 92 K C 1.959 178.368 176.600 -0.320 0.000 1.051 92 K CA 1.229 57.519 56.287 0.005 0.000 0.941 92 K CB -0.187 32.469 32.500 0.260 0.000 0.719 92 K HN 0.612 nan 8.250 nan 0.000 0.440 93 I N 1.227 121.204 120.570 -0.987 0.000 2.399 93 I HA -0.267 3.903 4.170 -0.000 0.000 0.254 93 I C 1.594 177.280 176.117 -0.720 0.000 1.146 93 I CA 1.165 61.379 61.300 -1.810 0.000 1.412 93 I CB 0.109 37.015 38.000 -1.824 0.000 1.076 93 I HN 0.179 nan 8.210 nan 0.000 0.432 94 L N 1.188 122.177 121.223 -0.390 0.000 2.307 94 L HA 0.194 4.534 4.340 -0.000 0.000 0.211 94 L C 1.988 178.827 176.870 -0.052 0.000 1.099 94 L CA 1.168 55.903 54.840 -0.176 0.000 0.816 94 L CB -1.119 40.867 42.059 -0.122 0.000 0.952 94 L HN 0.272 nan 8.230 nan 0.000 0.455 95 A N 0.771 123.585 122.820 -0.010 0.000 2.863 95 A HA -0.039 4.281 4.320 -0.000 0.000 0.246 95 A C 1.184 178.830 177.584 0.104 0.000 1.772 95 A CA 0.498 52.627 52.037 0.154 0.000 1.456 95 A CB -0.999 18.165 19.000 0.274 0.000 0.930 95 A HN 0.544 nan 8.150 nan 0.000 0.630 96 D N 0.088 120.508 120.400 0.034 0.000 2.389 96 D HA -0.105 4.535 4.640 -0.000 0.000 0.206 96 D C 1.269 177.612 176.300 0.070 0.000 1.055 96 D CA 0.497 54.511 54.000 0.023 0.000 0.856 96 D CB -0.457 40.355 40.800 0.020 0.000 0.957 96 D HN 0.605 nan 8.370 nan 0.000 0.509 97 I N -0.762 119.890 120.570 0.138 0.000 2.761 97 I HA -0.117 4.053 4.170 -0.000 0.000 0.266 97 I C 2.022 178.225 176.117 0.143 0.000 1.239 97 I CA 1.385 62.793 61.300 0.180 0.000 1.451 97 I CB -0.502 37.616 38.000 0.197 0.000 1.096 97 I HN -0.004 nan 8.210 nan 0.000 0.465 98 A N 0.344 123.183 122.820 0.030 0.000 2.067 98 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 98 A C 2.289 179.650 177.584 -0.370 0.000 1.158 98 A CA 1.761 53.527 52.037 -0.452 0.000 0.661 98 A CB -0.679 17.860 19.000 -0.768 0.000 0.801 98 A HN 0.396 nan 8.150 nan 0.000 0.452 99 V N -2.563 117.198 119.914 -0.255 0.000 2.795 99 V HA 0.087 4.207 4.120 -0.000 0.000 0.243 99 V C 1.697 177.617 176.094 -0.290 0.000 1.069 99 V CA 0.976 63.061 62.300 -0.357 0.000 1.089 99 V CB -0.363 31.126 31.823 -0.558 0.000 0.756 99 V HN 0.616 nan 8.190 nan 0.000 0.471 100 F N -0.384 119.555 119.950 -0.019 0.000 2.721 100 F HA 0.284 4.811 4.527 -0.000 0.000 0.301 100 F C 0.683 176.489 175.800 0.010 0.000 1.096 100 F CA 0.223 58.223 58.000 -0.001 0.000 1.308 100 F CB 0.907 39.911 39.000 0.006 0.000 1.086 100 F HN 0.156 nan 8.300 nan 0.000 0.587 101 D N 0.170 120.679 120.400 0.181 0.000 2.668 101 D HA 0.081 4.721 4.640 -0.000 0.000 0.247 101 D C 0.444 176.818 176.300 0.123 0.000 1.268 101 D CA -0.066 54.016 54.000 0.138 0.000 0.842 101 D CB 0.266 41.147 40.800 0.134 0.000 1.399 101 D HN -0.001 nan 8.370 nan 0.000 0.530 102 K N 0.031 120.483 120.400 0.086 0.000 2.280 102 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 102 K C 1.637 178.320 176.600 0.138 0.000 1.047 102 K CA 1.081 57.420 56.287 0.086 0.000 0.942 102 K CB 0.416 32.934 32.500 0.030 0.000 0.739 102 K HN 0.235 nan 8.250 nan 0.000 0.457 103 V N 0.601 120.579 119.914 0.107 0.000 2.591 103 V HA -0.073 4.047 4.120 -0.000 0.000 0.249 103 V C 2.342 178.494 176.094 0.097 0.000 1.053 103 V CA 1.619 63.972 62.300 0.089 0.000 1.068 103 V CB -0.615 31.245 31.823 0.061 0.000 0.689 103 V HN 0.242 nan 8.190 nan 0.000 0.462 104 A N -0.537 122.351 122.820 0.114 0.000 2.066 104 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 104 A C 2.021 179.685 177.584 0.134 0.000 1.157 104 A CA 1.104 53.202 52.037 0.102 0.000 0.670 104 A CB -0.559 18.500 19.000 0.099 0.000 0.804 104 A HN 0.496 nan 8.150 nan 0.000 0.453 105 F N 1.211 121.186 119.950 0.042 0.000 2.039 105 F HA -0.163 4.364 4.527 -0.000 0.000 0.294 105 F C 2.574 178.401 175.800 0.045 0.000 1.130 105 F CA 2.390 60.419 58.000 0.049 0.000 1.189 105 F CB -0.539 38.471 39.000 0.016 0.000 0.983 105 F HN 0.222 nan 8.300 nan 0.000 0.471 106 T N 0.860 115.492 114.554 0.130 0.000 2.680 106 T HA -0.351 3.999 4.350 -0.000 0.000 0.268 106 T C 2.069 176.750 174.700 -0.031 0.000 1.033 106 T CA 1.527 63.641 62.100 0.024 0.000 1.152 106 T CB -1.021 67.887 68.868 0.066 0.000 0.859 106 T HN 0.437 nan 8.240 nan 0.000 0.452 107 A N 1.013 123.829 122.820 -0.007 0.000 1.908 107 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 107 A C 2.323 179.883 177.584 -0.040 0.000 1.181 107 A CA 1.511 53.540 52.037 -0.013 0.000 0.627 107 A CB -0.888 18.114 19.000 0.004 0.000 0.818 107 A HN 0.479 nan 8.150 nan 0.000 0.445 108 L N -0.736 120.438 121.223 -0.082 0.000 1.994 108 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 108 L C 2.554 179.421 176.870 -0.005 0.000 1.071 108 L CA 1.425 56.214 54.840 -0.084 0.000 0.745 108 L CB -0.653 41.321 42.059 -0.142 0.000 0.892 108 L HN 0.235 nan 8.230 nan 0.000 0.431 109 V N -0.352 119.535 119.914 -0.044 0.000 2.317 109 V HA -0.325 3.795 4.120 -0.000 0.000 0.251 109 V C 2.622 178.739 176.094 0.038 0.000 1.065 109 V CA 1.781 64.106 62.300 0.042 0.000 1.049 109 V CB -0.568 31.145 31.823 -0.184 0.000 0.651 109 V HN 0.456 nan 8.190 nan 0.000 0.450 110 E N 0.005 120.203 120.200 -0.004 0.000 2.031 110 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 110 E C 2.212 178.808 176.600 -0.006 0.000 0.994 110 E CA 1.395 57.794 56.400 -0.002 0.000 0.800 110 E CB -0.373 29.323 29.700 -0.007 0.000 0.752 110 E HN 0.449 nan 8.360 nan 0.000 0.447 111 K N 0.857 121.245 120.400 -0.020 0.000 2.074 111 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 111 K C 1.886 178.460 176.600 -0.045 0.000 1.048 111 K CA 1.630 57.895 56.287 -0.038 0.000 0.926 111 K CB -0.556 31.909 32.500 -0.058 0.000 0.713 111 K HN 0.128 nan 8.250 nan 0.000 0.444 112 A N 0.424 123.222 122.820 -0.037 0.000 1.855 112 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 112 A C 2.009 179.590 177.584 -0.004 0.000 1.191 112 A CA 1.822 53.830 52.037 -0.048 0.000 0.613 112 A CB -0.513 18.467 19.000 -0.033 0.000 0.829 112 A HN 0.310 nan 8.150 nan 0.000 0.442 113 K N -0.227 120.192 120.400 0.031 0.000 2.089 113 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 113 K C 2.249 178.850 176.600 0.003 0.000 1.048 113 K CA 1.312 57.612 56.287 0.022 0.000 0.926 113 K CB -0.377 32.135 32.500 0.021 0.000 0.714 113 K HN 0.485 nan 8.250 nan 0.000 0.448 114 A N 1.342 124.159 122.820 -0.005 0.000 1.821 114 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 114 A C 2.326 179.901 177.584 -0.015 0.000 1.216 114 A CA 1.975 54.006 52.037 -0.010 0.000 0.615 114 A CB -1.234 17.758 19.000 -0.014 0.000 0.862 114 A HN 0.356 nan 8.150 nan 0.000 0.450 115 A N -1.724 121.081 122.820 -0.025 0.000 2.204 115 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 115 A C 1.911 179.479 177.584 -0.026 0.000 1.165 115 A CA 1.861 53.880 52.037 -0.030 0.000 0.671 115 A CB -0.456 18.518 19.000 -0.045 0.000 0.792 115 A HN 0.496 nan 8.150 nan 0.000 0.473 116 L N -1.710 119.501 121.223 -0.020 0.000 2.408 116 L HA 0.391 4.731 4.340 -0.000 0.000 0.215 116 L C 1.791 178.657 176.870 -0.007 0.000 1.081 116 L CA 0.890 55.722 54.840 -0.014 0.000 0.840 116 L CB -0.783 41.272 42.059 -0.008 0.000 1.002 116 L HN 0.370 nan 8.230 nan 0.000 0.468 117 A N 0.000 122.817 122.820 -0.005 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 117 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486