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 3e1d_1_J 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 0.004 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 R N 0.106 120.608 120.500 0.003 0.000 2.350 2 R HA -0.083 4.257 4.340 0.000 0.000 0.246 2 R C 1.704 178.007 176.300 0.005 0.000 1.182 2 R CA 1.050 57.152 56.100 0.004 0.000 1.030 2 R CB -0.777 29.524 30.300 0.003 0.000 0.861 2 R HN 1.061 nan 8.270 nan 0.000 0.483 3 V N 0.767 120.685 119.914 0.006 0.000 0.638 3 V HA -0.565 3.555 4.120 0.000 0.000 0.092 3 V C 1.199 177.299 176.094 0.010 0.000 1.438 3 V CA 3.054 65.359 62.300 0.009 0.000 3.263 3 V CB -0.673 31.156 31.823 0.010 0.000 0.519 3 V HN 0.719 nan 8.190 nan 0.000 0.523 4 K N -1.519 118.886 120.400 0.008 0.000 3.341 4 K HA -0.226 4.095 4.320 0.000 0.000 0.305 4 K C -0.030 176.575 176.600 0.009 0.000 1.270 4 K CA 0.983 57.274 56.287 0.007 0.000 0.897 4 K CB -0.480 32.023 32.500 0.005 0.000 1.264 4 K HN 0.858 nan 8.250 nan 0.000 0.468 5 R N -1.551 118.958 120.500 0.015 0.000 2.046 5 R HA -0.210 4.130 4.340 0.000 0.000 0.288 5 R C 0.449 176.769 176.300 0.034 0.000 1.182 5 R CA 1.577 57.694 56.100 0.027 0.000 1.181 5 R CB -1.533 28.778 30.300 0.018 0.000 3.210 5 R HN 0.666 nan 8.270 nan 0.000 0.477 6 G N -0.651 108.175 108.800 0.043 0.000 2.635 6 G HA2 0.505 4.465 3.960 0.000 0.000 0.194 6 G HA3 0.505 4.465 3.960 0.000 0.000 0.194 6 G C 0.723 175.650 174.900 0.045 0.000 1.198 6 G CA 0.413 45.539 45.100 0.043 0.000 0.972 6 G HN 0.979 nan 8.290 nan 0.000 0.520 7 V N -0.449 119.486 119.914 0.034 0.000 0.662 7 V HA -0.456 3.664 4.120 0.000 0.000 0.092 7 V C 2.448 178.563 176.094 0.034 0.000 1.364 7 V CA 4.032 66.349 62.300 0.028 0.000 3.230 7 V CB -1.995 29.838 31.823 0.016 0.000 0.497 7 V HN 1.782 nan 8.190 nan 0.000 0.486 8 I N -0.425 120.163 120.570 0.030 0.000 3.059 8 I HA 0.477 4.647 4.170 0.000 0.000 0.270 8 I C 2.514 178.662 176.117 0.051 0.000 1.238 8 I CA 1.405 62.716 61.300 0.020 0.000 1.478 8 I CB -0.528 37.462 38.000 -0.018 0.000 1.097 8 I HN 0.630 nan 8.210 nan 0.000 0.455 9 A N 2.039 124.925 122.820 0.110 0.000 1.897 9 A HA -0.006 4.314 4.320 0.000 0.000 0.215 9 A C 2.233 180.006 177.584 0.315 0.000 1.181 9 A CA 0.902 53.089 52.037 0.251 0.000 0.620 9 A CB -0.313 18.832 19.000 0.243 0.000 0.821 9 A HN 0.304 nan 8.150 nan 0.000 0.443 10 R N -0.182 120.438 120.500 0.200 0.000 2.299 10 R HA 0.263 4.603 4.340 0.000 0.000 0.197 10 R C 1.914 178.295 176.300 0.135 0.000 0.971 10 R CA 0.889 57.091 56.100 0.169 0.000 1.030 10 R CB -1.054 29.290 30.300 0.073 0.000 0.932 10 R HN 0.533 nan 8.270 nan 0.000 0.477 11 A N 1.809 124.705 122.820 0.127 0.000 1.835 11 A HA -0.133 4.187 4.320 0.000 0.000 0.213 11 A C 1.808 179.454 177.584 0.103 0.000 1.210 11 A CA 0.771 52.857 52.037 0.082 0.000 0.605 11 A CB -0.366 18.663 19.000 0.048 0.000 0.860 11 A HN 0.332 nan 8.150 nan 0.000 0.447 12 R N -1.132 119.430 120.500 0.103 0.000 2.455 12 R HA -0.148 4.192 4.340 0.000 0.000 0.211 12 R C 1.345 177.758 176.300 0.188 0.000 1.143 12 R CA 1.688 57.843 56.100 0.092 0.000 1.110 12 R CB -0.498 29.797 30.300 -0.008 0.000 0.819 12 R HN 0.669 nan 8.270 nan 0.000 0.485 13 H N -0.463 118.666 119.070 0.099 0.000 2.381 13 H HA 0.291 4.848 4.556 0.000 0.000 0.252 13 H C 0.947 176.318 175.328 0.072 0.000 0.920 13 H CA 0.582 56.695 56.048 0.109 0.000 1.100 13 H CB 0.772 30.627 29.762 0.155 0.000 1.435 13 H HN 0.051 nan 8.280 nan 0.000 0.454 14 K N 0.166 120.638 120.400 0.120 0.000 2.971 14 K HA 0.144 4.464 4.320 0.000 0.000 0.223 14 K C 0.698 177.308 176.600 0.016 0.000 1.864 14 K CA 0.590 56.897 56.287 0.034 0.000 1.245 14 K CB 0.769 33.219 32.500 -0.083 0.000 2.182 14 K HN 0.076 nan 8.250 nan 0.000 0.504 15 K N 0.671 121.065 120.400 -0.010 0.000 2.158 15 K HA -0.269 4.051 4.320 0.000 0.000 0.151 15 K C 1.551 178.149 176.600 -0.003 0.000 0.850 15 K CA 2.671 58.955 56.287 -0.005 0.000 0.360 15 K CB -1.721 30.784 32.500 0.008 0.000 0.730 15 K HN 0.370 nan 8.250 nan 0.000 0.797 16 I N 0.720 121.293 120.570 0.005 0.000 2.614 16 I HA -0.024 4.147 4.170 0.000 0.000 0.258 16 I C 0.980 177.101 176.117 0.007 0.000 1.189 16 I CA 0.923 62.226 61.300 0.005 0.000 1.462 16 I CB -1.478 36.526 38.000 0.007 0.000 1.092 16 I HN 0.401 nan 8.210 nan 0.000 0.442 17 L N 3.748 124.980 121.223 0.014 0.000 2.841 17 L HA -0.107 4.233 4.340 0.000 0.000 0.282 17 L C 0.675 177.549 176.870 0.007 0.000 1.130 17 L CA 0.716 55.566 54.840 0.018 0.000 0.996 17 L CB -0.325 41.755 42.059 0.034 0.000 1.364 17 L HN 0.115 nan 8.230 nan 0.000 0.466 18 K N 5.898 126.302 120.400 0.006 0.000 2.449 18 K HA 0.067 4.387 4.320 0.000 0.000 0.237 18 K C -0.205 176.391 176.600 -0.008 0.000 1.265 18 K CA 0.394 56.680 56.287 -0.002 0.000 1.193 18 K CB -0.488 32.013 32.500 0.002 0.000 1.515 18 K HN 0.670 nan 8.250 nan 0.000 0.259 19 Q N 0.299 120.088 119.800 -0.019 0.000 2.650 19 Q HA 0.320 4.660 4.340 0.000 0.000 0.239 19 Q C -0.310 175.650 176.000 -0.066 0.000 0.893 19 Q CA -0.209 55.569 55.803 -0.042 0.000 0.755 19 Q CB 1.226 29.945 28.738 -0.031 0.000 1.349 19 Q HN 0.344 nan 8.270 nan 0.000 0.461 20 A N 3.949 126.726 122.820 -0.072 0.000 1.850 20 A HA 0.027 4.347 4.320 0.000 0.000 0.212 20 A C 0.894 178.406 177.584 -0.120 0.000 1.208 20 A CA 0.712 52.705 52.037 -0.074 0.000 0.609 20 A CB -0.141 18.831 19.000 -0.046 0.000 0.860 20 A HN 0.642 nan 8.150 nan 0.000 0.448 21 K N 0.757 121.064 120.400 -0.155 0.000 2.402 21 K HA 0.277 4.597 4.320 0.000 0.000 0.265 21 K C -0.169 176.170 176.600 -0.434 0.000 0.978 21 K CA 0.973 57.095 56.287 -0.275 0.000 0.913 21 K CB -0.173 32.183 32.500 -0.240 0.000 0.954 21 K HN 0.720 nan 8.250 nan 0.000 0.511 22 G N 1.790 110.195 108.800 -0.658 0.000 3.332 22 G HA2 0.390 4.350 3.960 0.000 0.000 0.300 22 G HA3 0.390 4.350 3.960 0.000 0.000 0.300 22 G C -0.850 173.496 174.900 -0.923 0.000 2.973 22 G CA -0.429 44.062 45.100 -1.015 0.000 0.684 22 G HN 0.656 nan 8.290 nan 0.000 0.317 23 Y N -0.917 119.145 120.300 -0.396 0.000 4.916 23 Y HA -0.378 4.172 4.550 0.000 0.000 0.247 23 Y C 1.298 177.101 175.900 -0.162 0.000 0.962 23 Y CA 0.652 58.614 58.100 -0.229 0.000 1.933 23 Y CB -3.048 35.355 38.460 -0.094 0.000 1.451 23 Y HN 0.918 nan 8.280 nan 0.000 0.539 24 Y N -2.960 117.368 120.300 0.047 0.000 2.855 24 Y HA -0.245 4.305 4.550 0.000 0.000 0.414 24 Y C 1.917 177.851 175.900 0.056 0.000 1.503 24 Y CA 0.794 58.917 58.100 0.038 0.000 1.572 24 Y CB -1.457 37.019 38.460 0.027 0.000 1.659 24 Y HN 0.204 nan 8.280 nan 0.000 0.429 25 G N -0.061 108.877 108.800 0.230 0.000 2.806 25 G HA2 -0.078 3.882 3.960 0.000 0.000 0.214 25 G HA3 -0.078 3.882 3.960 0.000 0.000 0.214 25 G C 1.413 176.373 174.900 0.100 0.000 1.331 25 G CA 1.848 47.028 45.100 0.134 0.000 0.807 25 G HN 1.390 nan 8.290 nan 0.000 0.644 26 A N -0.573 122.300 122.820 0.087 0.000 2.238 26 A HA 0.289 4.609 4.320 0.000 0.000 0.208 26 A C 2.201 179.809 177.584 0.041 0.000 1.177 26 A CA 1.207 53.278 52.037 0.058 0.000 0.804 26 A CB -0.207 18.821 19.000 0.047 0.000 0.823 26 A HN 0.413 nan 8.150 nan 0.000 0.482 27 R N -1.455 119.080 120.500 0.058 0.000 2.173 27 R HA 0.082 4.422 4.340 0.000 0.000 0.208 27 R C 1.707 178.013 176.300 0.010 0.000 1.035 27 R CA 1.438 57.558 56.100 0.033 0.000 1.004 27 R CB 0.072 30.417 30.300 0.075 0.000 0.917 27 R HN 0.459 nan 8.270 nan 0.000 0.462 28 S N -1.410 114.322 115.700 0.053 0.000 5.058 28 S HA 0.122 4.592 4.470 0.000 0.000 0.145 28 S C 1.283 175.924 174.600 0.069 0.000 1.005 28 S CA -0.427 57.812 58.200 0.066 0.000 1.316 28 S CB -0.316 62.994 63.200 0.183 0.000 2.001 28 S HN 0.199 nan 8.310 nan 0.000 0.729 29 R N 1.488 122.039 120.500 0.084 0.000 2.193 29 R HA -0.020 4.320 4.340 0.000 0.000 0.229 29 R C 2.015 178.378 176.300 0.104 0.000 1.110 29 R CA 1.480 57.635 56.100 0.091 0.000 0.988 29 R CB -0.621 29.715 30.300 0.060 0.000 0.871 29 R HN 0.489 nan 8.270 nan 0.000 0.458 30 V N -1.177 118.796 119.914 0.098 0.000 2.250 30 V HA -0.291 3.829 4.120 0.000 0.000 0.240 30 V C 1.606 177.806 176.094 0.176 0.000 1.025 30 V CA 2.083 64.448 62.300 0.108 0.000 0.999 30 V CB -0.937 30.939 31.823 0.087 0.000 0.646 30 V HN 0.485 nan 8.190 nan 0.000 0.470 31 Y N -0.479 119.833 120.300 0.020 0.000 2.856 31 Y HA 0.323 4.873 4.550 0.000 0.000 0.252 31 Y C 2.441 178.275 175.900 -0.110 0.000 1.145 31 Y CA 0.185 58.279 58.100 -0.010 0.000 1.204 31 Y CB -0.044 38.372 38.460 -0.074 0.000 1.403 31 Y HN 0.024 nan 8.280 nan 0.000 0.462 32 R N 0.547 120.830 120.500 -0.362 0.000 2.228 32 R HA -0.228 4.112 4.340 0.000 0.000 0.264 32 R C 1.879 177.766 176.300 -0.689 0.000 1.179 32 R CA 1.781 57.543 56.100 -0.564 0.000 0.998 32 R CB -0.817 29.373 30.300 -0.184 0.000 0.885 32 R HN 0.365 nan 8.270 nan 0.000 0.466 33 V N 0.641 120.239 119.914 -0.526 0.000 2.759 33 V HA -0.166 3.954 4.120 0.000 0.000 0.256 33 V C 2.193 178.016 176.094 -0.451 0.000 1.080 33 V CA 1.589 63.643 62.300 -0.410 0.000 1.101 33 V CB -0.236 31.450 31.823 -0.228 0.000 0.698 33 V HN 0.440 nan 8.190 nan 0.000 0.477 34 A N -0.596 121.784 122.820 -0.732 0.000 1.902 34 A HA -0.128 4.192 4.320 0.000 0.000 0.217 34 A C 2.068 179.659 177.584 0.013 0.000 1.181 34 A CA 1.987 53.686 52.037 -0.563 0.000 0.623 34 A CB -0.541 17.990 19.000 -0.782 0.000 0.818 34 A HN 0.608 nan 8.150 nan 0.000 0.443 35 F N -1.715 118.084 119.950 -0.252 0.000 2.274 35 F HA 0.001 4.528 4.527 0.000 0.000 0.288 35 F C 2.546 178.282 175.800 -0.107 0.000 1.069 35 F CA 0.763 58.703 58.000 -0.101 0.000 1.343 35 F CB 0.007 39.005 39.000 -0.003 0.000 1.089 35 F HN 0.186 nan 8.300 nan 0.000 0.517 36 Q N -0.553 119.277 119.800 0.051 0.000 2.217 36 Q HA 0.287 4.627 4.340 0.000 0.000 0.217 36 Q C 0.934 176.890 176.000 -0.074 0.000 0.844 36 Q CA 0.259 56.059 55.803 -0.005 0.000 0.957 36 Q CB 1.248 29.989 28.738 0.004 0.000 1.127 36 Q HN 0.319 nan 8.270 nan 0.000 0.503 37 A N -0.666 122.083 122.820 -0.118 0.000 2.591 37 A HA 0.119 4.439 4.320 0.000 0.000 0.204 37 A C 1.199 178.667 177.584 -0.193 0.000 1.410 37 A CA -0.120 51.816 52.037 -0.168 0.000 1.065 37 A CB 0.114 18.991 19.000 -0.204 0.000 1.362 37 A HN 0.151 nan 8.150 nan 0.000 0.566 38 V N 0.492 120.319 119.914 -0.145 0.000 3.241 38 V HA -0.129 3.991 4.120 0.000 0.000 0.269 38 V C 1.838 177.900 176.094 -0.053 0.000 1.151 38 V CA 1.973 64.221 62.300 -0.087 0.000 1.158 38 V CB -0.724 31.086 31.823 -0.022 0.000 0.764 38 V HN 0.524 nan 8.190 nan 0.000 0.508 39 I N -0.418 120.104 120.570 -0.081 0.000 2.439 39 I HA -0.106 4.064 4.170 0.000 0.000 0.251 39 I C 2.426 178.484 176.117 -0.099 0.000 1.139 39 I CA 1.071 62.320 61.300 -0.086 0.000 1.438 39 I CB -0.675 37.259 38.000 -0.111 0.000 1.085 39 I HN 0.118 nan 8.210 nan 0.000 0.427 40 K N 1.273 121.602 120.400 -0.119 0.000 2.163 40 K HA -0.260 4.060 4.320 0.000 0.000 0.210 40 K C 2.096 178.689 176.600 -0.012 0.000 1.048 40 K CA 1.838 58.057 56.287 -0.113 0.000 0.928 40 K CB -0.424 31.989 32.500 -0.144 0.000 0.716 40 K HN 0.409 nan 8.250 nan 0.000 0.459 41 A N -0.166 122.683 122.820 0.050 0.000 2.131 41 A HA -0.091 4.229 4.320 0.000 0.000 0.220 41 A C 2.161 179.821 177.584 0.126 0.000 1.158 41 A CA 1.978 54.097 52.037 0.137 0.000 0.665 41 A CB -0.476 18.615 19.000 0.151 0.000 0.795 41 A HN 0.467 nan 8.150 nan 0.000 0.460 42 G N -1.917 106.924 108.800 0.068 0.000 2.719 42 G HA2 -0.007 3.953 3.960 0.000 0.000 0.211 42 G HA3 -0.007 3.953 3.960 0.000 0.000 0.211 42 G C 1.382 176.338 174.900 0.092 0.000 1.140 42 G CA 0.622 45.772 45.100 0.084 0.000 0.790 42 G HN 0.536 nan 8.290 nan 0.000 0.529 43 Q N -0.401 119.396 119.800 -0.006 0.000 2.291 43 Q HA -0.092 4.248 4.340 0.000 0.000 0.206 43 Q C 1.426 177.393 176.000 -0.054 0.000 0.976 43 Q CA 0.784 56.532 55.803 -0.091 0.000 0.875 43 Q CB -0.170 28.412 28.738 -0.260 0.000 0.927 43 Q HN 0.715 nan 8.270 nan 0.000 0.450 44 Y N -1.465 118.879 120.300 0.072 0.000 2.680 44 Y HA -0.065 4.485 4.550 0.000 0.000 0.303 44 Y C 1.567 177.519 175.900 0.088 0.000 1.166 44 Y CA 0.590 58.735 58.100 0.075 0.000 1.344 44 Y CB 0.246 38.741 38.460 0.059 0.000 1.002 44 Y HN 0.184 nan 8.280 nan 0.000 0.537 45 A N -2.411 120.546 122.820 0.230 0.000 2.600 45 A HA 0.071 4.391 4.320 0.000 0.000 0.252 45 A C 1.109 178.798 177.584 0.175 0.000 1.200 45 A CA -0.463 51.679 52.037 0.176 0.000 0.981 45 A CB -0.695 18.395 19.000 0.150 0.000 1.207 45 A HN 0.538 nan 8.150 nan 0.000 0.577 46 Y N 0.276 120.598 120.300 0.037 0.000 2.574 46 Y HA -0.021 4.530 4.550 0.000 0.000 0.294 46 Y C 2.133 178.041 175.900 0.014 0.000 1.142 46 Y CA 1.818 59.927 58.100 0.016 0.000 1.314 46 Y CB 0.148 38.604 38.460 -0.007 0.000 0.991 46 Y HN 0.284 nan 8.280 nan 0.000 0.555 47 R N -0.466 120.014 120.500 -0.033 0.000 2.350 47 R HA 0.031 4.371 4.340 0.000 0.000 0.199 47 R C 0.571 176.864 176.300 -0.012 0.000 0.876 47 R CA 1.037 57.080 56.100 -0.095 0.000 1.062 47 R CB -0.125 30.120 30.300 -0.091 0.000 1.263 47 R HN 0.253 nan 8.270 nan 0.000 0.641 48 D N 0.800 121.227 120.400 0.046 0.000 2.363 48 D HA 0.027 4.667 4.640 0.000 0.000 0.220 48 D C 1.514 177.856 176.300 0.069 0.000 0.994 48 D CA 0.229 54.269 54.000 0.065 0.000 0.890 48 D CB 0.131 40.991 40.800 0.100 0.000 0.906 48 D HN -0.039 nan 8.370 nan 0.000 0.530 49 R N 0.425 120.960 120.500 0.058 0.000 2.241 49 R HA 0.040 4.380 4.340 0.000 0.000 0.224 49 R C 1.782 178.112 176.300 0.050 0.000 1.101 49 R CA 0.405 56.539 56.100 0.057 0.000 0.995 49 R CB -0.101 30.227 30.300 0.046 0.000 0.870 49 R HN 0.336 nan 8.270 nan 0.000 0.463 50 R N 0.139 120.662 120.500 0.039 0.000 2.089 50 R HA -0.138 4.202 4.340 0.000 0.000 0.222 50 R C 2.228 178.567 176.300 0.065 0.000 1.151 50 R CA 1.516 57.642 56.100 0.043 0.000 0.908 50 R CB -0.528 29.785 30.300 0.021 0.000 0.813 50 R HN 0.058 nan 8.270 nan 0.000 0.440 51 Q N 0.792 120.626 119.800 0.058 0.000 2.248 51 Q HA -0.224 4.116 4.340 0.000 0.000 0.208 51 Q C 1.986 178.037 176.000 0.086 0.000 0.984 51 Q CA 1.643 57.484 55.803 0.063 0.000 0.875 51 Q CB -0.087 28.681 28.738 0.051 0.000 0.910 51 Q HN 0.028 nan 8.270 nan 0.000 0.433 52 R N 0.380 120.944 120.500 0.107 0.000 2.152 52 R HA -0.076 4.264 4.340 0.000 0.000 0.232 52 R C 1.796 178.215 176.300 0.198 0.000 1.117 52 R CA 1.664 57.852 56.100 0.145 0.000 0.981 52 R CB -0.186 30.217 30.300 0.171 0.000 0.870 52 R HN 0.271 nan 8.270 nan 0.000 0.451 53 K N 0.512 121.029 120.400 0.194 0.000 2.147 53 K HA -0.196 4.124 4.320 0.000 0.000 0.205 53 K C 1.887 178.632 176.600 0.242 0.000 1.049 53 K CA 1.569 58.008 56.287 0.254 0.000 0.936 53 K CB -0.132 32.486 32.500 0.196 0.000 0.722 53 K HN 0.263 nan 8.250 nan 0.000 0.446 54 R N 0.468 121.062 120.500 0.156 0.000 2.174 54 R HA -0.249 4.092 4.340 0.000 0.000 0.253 54 R C 1.621 177.944 176.300 0.040 0.000 1.165 54 R CA 1.807 57.966 56.100 0.098 0.000 0.984 54 R CB -0.488 29.850 30.300 0.064 0.000 0.873 54 R HN 0.292 nan 8.270 nan 0.000 0.456 55 Q N 0.241 120.050 119.800 0.014 0.000 2.046 55 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 55 Q C 1.867 177.714 176.000 -0.256 0.000 0.975 55 Q CA 1.478 57.171 55.803 -0.183 0.000 0.836 55 Q CB -0.172 28.338 28.738 -0.379 0.000 0.896 55 Q HN 0.492 nan 8.270 nan 0.000 0.428 56 F N 0.524 120.382 119.950 -0.154 0.000 2.797 56 F HA 0.152 4.679 4.527 0.000 0.000 0.302 56 F C 2.278 177.700 175.800 -0.630 0.000 1.130 56 F CA -0.039 57.746 58.000 -0.359 0.000 1.387 56 F CB -0.130 38.663 39.000 -0.346 0.000 1.107 56 F HN 0.018 nan 8.300 nan 0.000 0.577 57 R N 1.809 122.211 120.500 -0.163 0.000 2.092 57 R HA -0.195 4.145 4.340 0.000 0.000 0.231 57 R C 1.963 178.154 176.300 -0.181 0.000 1.119 57 R CA 1.868 57.920 56.100 -0.080 0.000 0.970 57 R CB -0.460 29.907 30.300 0.112 0.000 0.864 57 R HN 0.479 nan 8.270 nan 0.000 0.440 58 Q N 0.395 120.083 119.800 -0.186 0.000 2.364 58 Q HA -0.155 4.185 4.340 0.000 0.000 0.209 58 Q C 2.092 177.945 176.000 -0.245 0.000 0.977 58 Q CA 1.094 56.786 55.803 -0.185 0.000 0.885 58 Q CB -0.342 28.309 28.738 -0.144 0.000 0.941 58 Q HN 0.442 nan 8.270 nan 0.000 0.464 59 L N 0.009 120.998 121.223 -0.390 0.000 1.955 59 L HA -0.171 4.169 4.340 0.000 0.000 0.213 59 L C 2.256 178.940 176.870 -0.308 0.000 1.072 59 L CA 1.617 56.200 54.840 -0.427 0.000 0.755 59 L CB -0.294 41.409 42.059 -0.593 0.000 0.888 59 L HN 0.440 nan 8.230 nan 0.000 0.432 60 W N 0.430 121.713 121.300 -0.029 0.000 2.418 60 W HA -0.106 4.554 4.660 0.000 0.000 0.292 60 W C 2.393 178.852 176.519 -0.100 0.000 1.213 60 W CA 0.957 58.270 57.345 -0.053 0.000 1.283 60 W CB -0.827 28.616 29.460 -0.027 0.000 1.119 60 W HN 0.316 nan 8.180 nan 0.000 0.542 61 I N -0.981 119.613 120.570 0.039 0.000 3.176 61 I HA 0.094 4.264 4.170 0.000 0.000 0.275 61 I C 2.201 178.194 176.117 -0.207 0.000 1.298 61 I CA 1.146 62.342 61.300 -0.173 0.000 1.445 61 I CB -0.935 36.755 38.000 -0.516 0.000 1.075 61 I HN -0.189 nan 8.210 nan 0.000 0.482 62 A N 3.285 126.018 122.820 -0.146 0.000 1.940 62 A HA -0.183 4.137 4.320 0.000 0.000 0.219 62 A C 2.369 179.891 177.584 -0.103 0.000 1.176 62 A CA 1.679 53.639 52.037 -0.128 0.000 0.631 62 A CB -0.556 18.380 19.000 -0.108 0.000 0.814 62 A HN 0.612 nan 8.150 nan 0.000 0.446 63 R N 0.408 120.849 120.500 -0.099 0.000 2.323 63 R HA 0.060 4.400 4.340 0.000 0.000 0.198 63 R C 1.115 177.341 176.300 -0.122 0.000 0.988 63 R CA 1.256 57.282 56.100 -0.124 0.000 1.041 63 R CB -0.949 29.259 30.300 -0.153 0.000 0.926 63 R HN 0.796 nan 8.270 nan 0.000 0.476 64 I N -2.425 118.105 120.570 -0.066 0.000 4.147 64 I HA 0.329 4.499 4.170 0.000 0.000 0.329 64 I C 0.434 176.552 176.117 0.001 0.000 1.424 64 I CA -0.305 61.004 61.300 0.014 0.000 1.127 64 I CB 0.340 38.394 38.000 0.090 0.000 1.128 64 I HN -0.014 nan 8.210 nan 0.000 0.417 65 N N 0.855 119.530 118.700 -0.042 0.000 2.218 65 N HA 0.267 5.008 4.740 0.000 0.000 0.224 65 N C 1.597 177.093 175.510 -0.023 0.000 1.248 65 N CA 0.492 53.529 53.050 -0.023 0.000 0.875 65 N CB 0.071 38.536 38.487 -0.036 0.000 1.165 65 N HN 0.106 nan 8.380 nan 0.000 0.485 66 A N 0.461 123.258 122.820 -0.037 0.000 1.968 66 A HA 0.383 4.703 4.320 0.000 0.000 0.217 66 A C 2.288 179.860 177.584 -0.019 0.000 1.169 66 A CA 1.571 53.590 52.037 -0.030 0.000 0.638 66 A CB -0.734 18.242 19.000 -0.040 0.000 0.812 66 A HN 0.479 nan 8.150 nan 0.000 0.446 67 A N -0.730 122.079 122.820 -0.018 0.000 1.942 67 A HA 0.488 4.808 4.320 0.000 0.000 0.209 67 A C 2.369 179.948 177.584 -0.008 0.000 1.214 67 A CA 1.156 53.186 52.037 -0.010 0.000 0.686 67 A CB -0.887 18.108 19.000 -0.008 0.000 0.871 67 A HN 0.966 nan 8.150 nan 0.000 0.460 68 A N 0.212 123.025 122.820 -0.011 0.000 2.084 68 A HA -0.195 4.125 4.320 0.000 0.000 0.221 68 A C 2.059 179.632 177.584 -0.019 0.000 1.161 68 A CA 2.115 54.138 52.037 -0.024 0.000 0.653 68 A CB -0.507 18.475 19.000 -0.030 0.000 0.802 68 A HN 0.457 nan 8.150 nan 0.000 0.457 69 R N 0.016 120.514 120.500 -0.003 0.000 2.112 69 R HA -0.232 4.108 4.340 0.000 0.000 0.242 69 R C 2.329 178.631 176.300 0.004 0.000 1.137 69 R CA 2.446 58.550 56.100 0.007 0.000 0.944 69 R CB -0.589 29.717 30.300 0.010 0.000 0.857 69 R HN 0.696 nan 8.270 nan 0.000 0.435 70 Q N -0.463 119.337 119.800 -0.001 0.000 2.230 70 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 70 Q C 0.651 176.650 176.000 -0.002 0.000 0.963 70 Q CA 1.631 57.434 55.803 -0.000 0.000 0.866 70 Q CB 0.078 28.816 28.738 -0.001 0.000 0.931 70 Q HN 0.488 nan 8.270 nan 0.000 0.452 71 N N -0.419 118.276 118.700 -0.009 0.000 2.571 71 N HA 0.058 4.799 4.740 0.000 0.000 0.189 71 N C 0.886 176.389 175.510 -0.012 0.000 1.154 71 N CA 0.776 53.817 53.050 -0.015 0.000 0.907 71 N CB 0.263 38.732 38.487 -0.030 0.000 0.977 71 N HN 0.430 nan 8.380 nan 0.000 0.449 72 G N 0.700 109.499 108.800 -0.002 0.000 2.284 72 G HA2 -0.291 3.669 3.960 0.000 0.000 0.261 72 G HA3 -0.291 3.669 3.960 0.000 0.000 0.261 72 G C 0.318 175.227 174.900 0.016 0.000 0.997 72 G CA 0.097 45.205 45.100 0.013 0.000 0.621 72 G HN 0.300 nan 8.290 nan 0.000 0.534 73 I N 2.888 123.440 120.570 -0.030 0.000 2.928 73 I HA 0.112 4.283 4.170 0.000 0.000 0.301 73 I C 0.701 176.810 176.117 -0.014 0.000 1.049 73 I CA 0.256 61.495 61.300 -0.102 0.000 2.558 73 I CB -1.629 36.171 38.000 -0.333 0.000 1.646 73 I HN 0.106 nan 8.210 nan 0.000 1.158 74 S N 3.150 118.902 115.700 0.088 0.000 2.455 74 S HA 0.094 4.564 4.470 0.000 0.000 0.278 74 S C 1.171 175.894 174.600 0.204 0.000 1.216 74 S CA -0.492 57.784 58.200 0.126 0.000 1.055 74 S CB 0.620 63.878 63.200 0.097 0.000 0.939 74 S HN 0.561 nan 8.310 nan 0.000 0.494 75 Y N 4.160 124.517 120.300 0.095 0.000 2.012 75 Y HA -0.432 4.118 4.550 0.000 0.000 0.243 75 Y C 2.679 178.662 175.900 0.140 0.000 1.237 75 Y CA 2.414 60.589 58.100 0.124 0.000 1.057 75 Y CB -0.539 37.972 38.460 0.085 0.000 0.866 75 Y HN 0.619 nan 8.280 nan 0.000 0.511 76 S N -0.599 115.043 115.700 -0.097 0.000 2.419 76 S HA -0.210 4.260 4.470 0.000 0.000 0.233 76 S C 1.794 176.355 174.600 -0.065 0.000 1.016 76 S CA 1.684 59.792 58.200 -0.153 0.000 0.974 76 S CB -0.389 62.772 63.200 -0.065 0.000 0.786 76 S HN 0.643 nan 8.310 nan 0.000 0.492 77 K N -1.333 119.082 120.400 0.025 0.000 2.335 77 K HA 0.112 4.432 4.320 0.000 0.000 0.195 77 K C 1.759 178.412 176.600 0.088 0.000 1.058 77 K CA 0.231 56.543 56.287 0.042 0.000 0.988 77 K CB -0.502 32.032 32.500 0.058 0.000 0.880 77 K HN 0.249 nan 8.250 nan 0.000 0.513 78 F N 2.784 122.725 119.950 -0.016 0.000 2.126 78 F HA -0.041 4.486 4.527 0.000 0.000 0.299 78 F C 1.772 177.552 175.800 -0.033 0.000 1.096 78 F CA 1.175 59.170 58.000 -0.009 0.000 1.255 78 F CB -0.146 38.869 39.000 0.026 0.000 0.997 78 F HN -0.075 nan 8.300 nan 0.000 0.479 79 I N 0.742 121.259 120.570 -0.089 0.000 2.335 79 I HA -0.411 3.759 4.170 0.000 0.000 0.251 79 I C 1.947 177.929 176.117 -0.226 0.000 1.129 79 I CA 1.696 62.877 61.300 -0.199 0.000 1.402 79 I CB -0.745 37.152 38.000 -0.172 0.000 1.069 79 I HN 0.331 nan 8.210 nan 0.000 0.424 80 N N 1.302 119.896 118.700 -0.176 0.000 2.043 80 N HA -0.170 4.570 4.740 0.000 0.000 0.193 80 N C 1.947 177.340 175.510 -0.195 0.000 1.037 80 N CA 1.626 54.586 53.050 -0.150 0.000 0.851 80 N CB -1.316 37.112 38.487 -0.097 0.000 1.027 80 N HN 0.272 nan 8.380 nan 0.000 0.422 81 G N 1.008 109.652 108.800 -0.260 0.000 2.514 81 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 81 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 81 G C 1.408 176.095 174.900 -0.355 0.000 1.198 81 G CA 1.153 46.072 45.100 -0.302 0.000 0.780 81 G HN 0.333 nan 8.290 nan 0.000 0.565 82 L N 0.789 121.672 121.223 -0.568 0.000 1.978 82 L HA -0.114 4.226 4.340 0.000 0.000 0.218 82 L C 2.674 179.420 176.870 -0.206 0.000 1.075 82 L CA 2.832 57.424 54.840 -0.413 0.000 0.767 82 L CB -0.540 41.242 42.059 -0.461 0.000 0.890 82 L HN 0.267 nan 8.230 nan 0.000 0.434 83 K N -0.614 119.682 120.400 -0.173 0.000 2.360 83 K HA -0.197 4.123 4.320 0.000 0.000 0.201 83 K C 1.931 178.480 176.600 -0.086 0.000 1.046 83 K CA 1.020 57.244 56.287 -0.105 0.000 0.945 83 K CB -0.015 32.431 32.500 -0.090 0.000 0.750 83 K HN 0.379 nan 8.250 nan 0.000 0.464 84 K N 0.038 120.380 120.400 -0.096 0.000 2.228 84 K HA -0.138 4.182 4.320 0.000 0.000 0.205 84 K C 0.516 177.082 176.600 -0.057 0.000 1.045 84 K CA 1.032 57.275 56.287 -0.073 0.000 0.931 84 K CB -0.099 32.355 32.500 -0.077 0.000 0.727 84 K HN 0.100 nan 8.250 nan 0.000 0.458 85 A N 1.008 123.792 122.820 -0.060 0.000 2.391 85 A HA 0.201 4.521 4.320 0.000 0.000 0.316 85 A C 0.652 178.216 177.584 -0.033 0.000 1.381 85 A CA -0.394 51.618 52.037 -0.042 0.000 0.998 85 A CB 0.593 19.569 19.000 -0.040 0.000 1.147 85 A HN 0.067 nan 8.150 nan 0.000 0.545 86 S N 1.322 117.006 115.700 -0.026 0.000 2.528 86 S HA -0.127 4.343 4.470 0.000 0.000 0.244 86 S C 1.716 176.307 174.600 -0.015 0.000 0.982 86 S CA 1.518 59.706 58.200 -0.021 0.000 0.953 86 S CB -0.367 62.823 63.200 -0.017 0.000 0.754 86 S HN 1.154 nan 8.310 nan 0.000 0.529 87 V N -0.794 119.112 119.914 -0.013 0.000 3.354 87 V HA 0.219 4.339 4.120 0.000 0.000 0.258 87 V C 0.453 176.544 176.094 -0.005 0.000 1.159 87 V CA 0.275 62.570 62.300 -0.008 0.000 1.125 87 V CB -0.366 31.453 31.823 -0.006 0.000 0.774 87 V HN 0.288 nan 8.190 nan 0.000 0.464 88 E N 1.389 121.584 120.200 -0.009 0.000 2.127 88 E HA 0.399 4.749 4.350 0.000 0.000 0.262 88 E C 0.842 177.440 176.600 -0.004 0.000 1.144 88 E CA 0.127 56.525 56.400 -0.003 0.000 1.144 88 E CB 0.479 30.176 29.700 -0.005 0.000 1.297 88 E HN 0.825 nan 8.360 nan 0.000 0.469 89 I N -2.906 117.666 120.570 0.003 0.000 3.445 89 I HA 0.204 4.374 4.170 0.000 0.000 0.288 89 I C 1.174 177.303 176.117 0.019 0.000 1.198 89 I CA 0.212 61.514 61.300 0.004 0.000 1.417 89 I CB 0.422 38.422 38.000 -0.000 0.000 1.205 89 I HN -0.025 nan 8.210 nan 0.000 0.448 90 D N 1.668 122.082 120.400 0.024 0.000 2.460 90 D HA 0.033 4.673 4.640 0.000 0.000 0.229 90 D C 1.944 178.271 176.300 0.045 0.000 1.170 90 D CA -0.134 53.882 54.000 0.028 0.000 0.827 90 D CB 0.135 40.943 40.800 0.013 0.000 0.973 90 D HN 0.193 nan 8.370 nan 0.000 0.496 91 R N 0.809 121.351 120.500 0.070 0.000 2.261 91 R HA -0.188 4.152 4.340 0.000 0.000 0.236 91 R C 1.491 177.869 176.300 0.131 0.000 1.141 91 R CA 0.830 56.998 56.100 0.112 0.000 1.001 91 R CB -0.613 29.777 30.300 0.150 0.000 0.866 91 R HN 0.217 nan 8.270 nan 0.000 0.468 92 K N 0.233 120.702 120.400 0.115 0.000 2.032 92 K HA -0.165 4.155 4.320 0.000 0.000 0.218 92 K C 1.599 178.249 176.600 0.083 0.000 1.054 92 K CA 2.284 58.645 56.287 0.124 0.000 0.941 92 K CB 0.044 32.594 32.500 0.083 0.000 0.720 92 K HN 0.221 nan 8.250 nan 0.000 0.449 93 I N -0.354 120.209 120.570 -0.012 0.000 3.565 93 I HA -0.063 4.107 4.170 0.000 0.000 0.287 93 I C 2.006 178.084 176.117 -0.065 0.000 1.193 93 I CA 0.419 61.648 61.300 -0.118 0.000 1.402 93 I CB -0.741 37.099 38.000 -0.267 0.000 1.284 93 I HN 0.147 nan 8.210 nan 0.000 0.454 94 L N 1.398 122.606 121.223 -0.024 0.000 2.261 94 L HA -0.140 4.200 4.340 0.000 0.000 0.216 94 L C 2.537 179.429 176.870 0.036 0.000 1.114 94 L CA 1.189 56.030 54.840 0.001 0.000 0.777 94 L CB -0.646 41.422 42.059 0.017 0.000 0.910 94 L HN 0.183 nan 8.230 nan 0.000 0.440 95 A N -0.282 122.579 122.820 0.068 0.000 2.168 95 A HA -0.225 4.095 4.320 0.000 0.000 0.215 95 A C 1.862 179.445 177.584 -0.002 0.000 1.152 95 A CA 1.423 53.527 52.037 0.111 0.000 0.716 95 A CB -0.509 18.594 19.000 0.172 0.000 0.794 95 A HN 0.462 nan 8.150 nan 0.000 0.465 96 D N -0.214 120.162 120.400 -0.040 0.000 2.263 96 D HA -0.152 4.488 4.640 0.000 0.000 0.208 96 D C 1.520 177.669 176.300 -0.252 0.000 0.971 96 D CA 0.974 54.921 54.000 -0.088 0.000 0.867 96 D CB -0.294 40.493 40.800 -0.021 0.000 0.929 96 D HN 0.488 nan 8.370 nan 0.000 0.492 97 I N 0.051 120.444 120.570 -0.296 0.000 2.399 97 I HA -0.292 3.878 4.170 0.000 0.000 0.254 97 I C 2.031 177.638 176.117 -0.850 0.000 1.146 97 I CA 1.122 62.071 61.300 -0.585 0.000 1.412 97 I CB -0.177 37.630 38.000 -0.322 0.000 1.076 97 I HN 0.107 nan 8.210 nan 0.000 0.432 98 A N -0.156 122.171 122.820 -0.821 0.000 2.159 98 A HA -0.272 4.048 4.320 0.000 0.000 0.222 98 A C 2.426 179.627 177.584 -0.638 0.000 1.163 98 A CA 1.948 53.340 52.037 -1.074 0.000 0.664 98 A CB -1.310 16.930 19.000 -1.267 0.000 0.803 98 A HN 0.475 nan 8.150 nan 0.000 0.470 99 V N -0.660 118.965 119.914 -0.482 0.000 2.427 99 V HA -0.186 3.934 4.120 0.000 0.000 0.248 99 V C 2.047 178.061 176.094 -0.133 0.000 1.051 99 V CA 2.490 64.639 62.300 -0.250 0.000 1.048 99 V CB -0.509 31.237 31.823 -0.128 0.000 0.666 99 V HN 0.761 nan 8.190 nan 0.000 0.456 100 F N -1.459 118.431 119.950 -0.100 0.000 2.653 100 F HA 0.380 4.907 4.527 0.000 0.000 0.288 100 F C 1.768 177.527 175.800 -0.069 0.000 1.121 100 F CA 0.548 58.508 58.000 -0.066 0.000 1.384 100 F CB -0.680 38.297 39.000 -0.040 0.000 1.115 100 F HN 0.125 nan 8.300 nan 0.000 0.599 101 D N 1.290 121.568 120.400 -0.204 0.000 2.371 101 D HA -0.056 4.584 4.640 0.000 0.000 0.221 101 D C 1.692 177.996 176.300 0.006 0.000 0.986 101 D CA 0.544 54.510 54.000 -0.057 0.000 0.899 101 D CB -0.050 40.649 40.800 -0.169 0.000 0.902 101 D HN 0.220 nan 8.370 nan 0.000 0.530 102 K N -0.353 120.007 120.400 -0.066 0.000 2.108 102 K HA -0.276 4.044 4.320 0.000 0.000 0.219 102 K C 2.051 178.711 176.600 0.100 0.000 1.054 102 K CA 2.214 58.510 56.287 0.015 0.000 0.945 102 K CB -0.617 31.880 32.500 -0.005 0.000 0.728 102 K HN 0.245 nan 8.250 nan 0.000 0.462 103 V N -2.790 117.174 119.914 0.084 0.000 2.913 103 V HA -0.002 4.118 4.120 0.000 0.000 0.260 103 V C 1.605 177.748 176.094 0.082 0.000 1.098 103 V CA 1.840 64.184 62.300 0.074 0.000 1.121 103 V CB -0.148 31.710 31.823 0.059 0.000 0.714 103 V HN 0.322 nan 8.190 nan 0.000 0.487 104 A N -1.673 121.214 122.820 0.111 0.000 2.390 104 A HA 0.384 4.704 4.320 0.000 0.000 0.225 104 A C 1.545 179.214 177.584 0.142 0.000 1.232 104 A CA 0.283 52.381 52.037 0.102 0.000 0.964 104 A CB -0.380 18.674 19.000 0.090 0.000 1.064 104 A HN 0.474 nan 8.150 nan 0.000 0.525 105 F N 0.994 120.944 119.950 0.000 0.000 2.365 105 F HA -0.077 4.450 4.527 0.000 0.000 0.300 105 F C 2.335 178.125 175.800 -0.017 0.000 1.090 105 F CA 1.862 59.853 58.000 -0.015 0.000 1.408 105 F CB -0.020 38.958 39.000 -0.035 0.000 1.060 105 F HN 0.229 nan 8.300 nan 0.000 0.534 106 T N -0.440 114.204 114.554 0.151 0.000 2.822 106 T HA -0.227 4.123 4.350 0.000 0.000 0.270 106 T C 2.064 176.746 174.700 -0.031 0.000 1.064 106 T CA 1.392 63.528 62.100 0.060 0.000 1.131 106 T CB -0.416 68.483 68.868 0.053 0.000 0.858 106 T HN 0.361 nan 8.240 nan 0.000 0.483 107 A N 0.612 123.402 122.820 -0.050 0.000 2.014 107 A HA 0.161 4.481 4.320 0.000 0.000 0.218 107 A C 2.138 179.650 177.584 -0.121 0.000 1.163 107 A CA 1.084 53.084 52.037 -0.063 0.000 0.652 107 A CB -0.712 18.265 19.000 -0.038 0.000 0.808 107 A HN 0.519 nan 8.150 nan 0.000 0.449 108 L N 0.664 121.742 121.223 -0.241 0.000 2.081 108 L HA -0.159 4.181 4.340 0.000 0.000 0.212 108 L C 2.253 179.020 176.870 -0.170 0.000 1.080 108 L CA 2.334 57.000 54.840 -0.290 0.000 0.754 108 L CB -0.371 41.299 42.059 -0.649 0.000 0.893 108 L HN 0.389 nan 8.230 nan 0.000 0.433 109 V N -4.354 115.473 119.914 -0.145 0.000 3.573 109 V HA -0.002 4.118 4.120 0.000 0.000 0.270 109 V C 1.819 177.907 176.094 -0.009 0.000 1.221 109 V CA 0.812 63.081 62.300 -0.052 0.000 1.163 109 V CB -0.987 30.782 31.823 -0.090 0.000 0.847 109 V HN 0.488 nan 8.190 nan 0.000 0.468 110 E N 1.077 121.261 120.200 -0.028 0.000 2.285 110 E HA -0.133 4.217 4.350 0.000 0.000 0.194 110 E C 1.977 178.578 176.600 0.001 0.000 0.997 110 E CA 0.747 57.141 56.400 -0.010 0.000 0.845 110 E CB -0.028 29.661 29.700 -0.017 0.000 0.782 110 E HN 0.725 nan 8.360 nan 0.000 0.491 111 K N 0.718 121.118 120.400 -0.000 0.000 2.209 111 K HA -0.113 4.207 4.320 0.000 0.000 0.204 111 K C 1.280 177.884 176.600 0.006 0.000 1.048 111 K CA 1.415 57.702 56.287 -0.000 0.000 0.940 111 K CB 0.128 32.626 32.500 -0.004 0.000 0.729 111 K HN 0.083 nan 8.250 nan 0.000 0.451 112 A N -0.497 122.333 122.820 0.016 0.000 2.701 112 A HA 0.171 4.491 4.320 0.000 0.000 0.241 112 A C 1.141 178.738 177.584 0.022 0.000 1.231 112 A CA -0.435 51.610 52.037 0.013 0.000 1.003 112 A CB 0.129 19.132 19.000 0.005 0.000 1.281 112 A HN 0.128 nan 8.150 nan 0.000 0.600 113 K N 0.541 120.961 120.400 0.033 0.000 2.127 113 K HA -0.239 4.081 4.320 0.000 0.000 0.208 113 K C 2.198 178.815 176.600 0.028 0.000 1.047 113 K CA 1.417 57.728 56.287 0.040 0.000 0.927 113 K CB -0.267 32.252 32.500 0.032 0.000 0.716 113 K HN 0.535 nan 8.250 nan 0.000 0.450 114 A N 1.051 123.882 122.820 0.017 0.000 1.873 114 A HA -0.298 4.022 4.320 0.000 0.000 0.219 114 A C 2.294 179.885 177.584 0.011 0.000 1.269 114 A CA 2.788 54.832 52.037 0.012 0.000 0.671 114 A CB -1.063 17.941 19.000 0.007 0.000 0.842 114 A HN 0.481 nan 8.150 nan 0.000 0.460 115 A N -2.145 120.680 122.820 0.007 0.000 2.021 115 A HA 0.274 4.594 4.320 0.000 0.000 0.216 115 A C 2.047 179.634 177.584 0.005 0.000 1.163 115 A CA 1.308 53.347 52.037 0.003 0.000 0.676 115 A CB -0.374 18.623 19.000 -0.004 0.000 0.818 115 A HN 0.532 nan 8.150 nan 0.000 0.453 116 L N -0.823 120.409 121.223 0.015 0.000 2.156 116 L HA 0.204 4.544 4.340 0.000 0.000 0.208 116 L C 1.402 178.300 176.870 0.047 0.000 1.095 116 L CA 1.417 56.270 54.840 0.021 0.000 0.770 116 L CB -0.371 41.716 42.059 0.047 0.000 0.914 116 L HN 0.380 nan 8.230 nan 0.000 0.439 117 A N 0.000 122.853 122.820 0.055 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.075 52.037 0.063 0.000 0.836 117 A CB 0.000 19.039 19.000 0.066 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486