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 3i22_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ARVKRGVIAR ARHKKILKQA KGYYGARSRV YRVAFQAVIK AGQYAYRDRR DATA SEQUENCE QRKRQFRQLW IARINAAARQ NGISYSKFIN GLKKASVEID RKILADIAVF DATA SEQUENCE DKVAFTALVE KAKAALA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 R N -0.148 120.350 120.500 -0.004 0.000 2.722 2 R HA 0.849 5.189 4.340 -0.000 0.000 0.210 2 R C -0.592 175.704 176.300 -0.005 0.000 1.453 2 R CA -0.588 55.509 56.100 -0.005 0.000 0.964 2 R CB 0.845 31.142 30.300 -0.006 0.000 2.311 2 R HN 0.569 nan 8.270 nan 0.000 0.517 3 V N 0.097 120.007 119.914 -0.007 0.000 3.204 3 V HA 0.118 4.238 4.120 -0.000 0.000 0.298 3 V C 0.038 176.124 176.094 -0.013 0.000 1.328 3 V CA -0.592 61.702 62.300 -0.009 0.000 1.035 3 V CB 2.188 34.006 31.823 -0.008 0.000 1.095 3 V HN 0.741 nan 8.190 nan 0.000 0.442 4 K N 2.446 122.837 120.400 -0.015 0.000 2.025 4 K HA 0.256 4.576 4.320 -0.000 0.000 0.211 4 K C 0.036 176.620 176.600 -0.027 0.000 1.029 4 K CA 1.095 57.370 56.287 -0.019 0.000 0.948 4 K CB 0.031 32.520 32.500 -0.019 0.000 0.768 4 K HN 0.646 nan 8.250 nan 0.000 0.446 5 R N -0.293 120.189 120.500 -0.029 0.000 3.096 5 R HA -0.133 4.207 4.340 -0.000 0.000 0.261 5 R C 0.079 176.345 176.300 -0.057 0.000 0.988 5 R CA 0.019 56.093 56.100 -0.043 0.000 0.661 5 R CB -1.940 28.332 30.300 -0.046 0.000 1.274 5 R HN 0.733 nan 8.270 nan 0.000 0.416 6 G N -0.525 108.246 108.800 -0.048 0.000 2.704 6 G HA2 0.139 4.099 3.960 -0.000 0.000 0.151 6 G HA3 0.139 4.099 3.960 -0.000 0.000 0.151 6 G C 0.626 175.501 174.900 -0.043 0.000 1.372 6 G CA 0.070 45.139 45.100 -0.053 0.000 0.765 6 G HN 0.424 nan 8.290 nan 0.000 0.680 7 V N -0.285 119.611 119.914 -0.029 0.000 3.590 7 V HA 0.469 4.589 4.120 -0.000 0.000 0.272 7 V C 1.060 177.144 176.094 -0.016 0.000 1.233 7 V CA 0.840 63.128 62.300 -0.020 0.000 1.182 7 V CB -0.316 31.498 31.823 -0.014 0.000 0.901 7 V HN 0.393 nan 8.190 nan 0.000 0.485 8 I N -1.037 119.519 120.570 -0.022 0.000 3.336 8 I HA 0.688 4.858 4.170 -0.000 0.000 0.323 8 I C 0.640 176.742 176.117 -0.025 0.000 1.520 8 I CA 0.567 61.858 61.300 -0.015 0.000 0.959 8 I CB 0.391 38.385 38.000 -0.010 0.000 1.463 8 I HN 0.279 nan 8.210 nan 0.000 0.571 9 A N 1.726 124.519 122.820 -0.046 0.000 1.721 9 A HA 0.219 4.539 4.320 -0.000 0.000 0.162 9 A C 1.527 179.040 177.584 -0.118 0.000 1.771 9 A CA 0.170 52.150 52.037 -0.096 0.000 1.560 9 A CB -0.171 18.747 19.000 -0.137 0.000 1.297 9 A HN 0.369 nan 8.150 nan 0.000 0.965 10 R N 1.016 121.425 120.500 -0.153 0.000 2.357 10 R HA 0.245 4.585 4.340 -0.000 0.000 0.202 10 R C 1.450 177.747 176.300 -0.005 0.000 1.047 10 R CA 1.378 57.414 56.100 -0.108 0.000 1.034 10 R CB -0.363 29.872 30.300 -0.108 0.000 0.875 10 R HN 0.406 nan 8.270 nan 0.000 0.473 11 A N 2.637 125.453 122.820 -0.007 0.000 1.832 11 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 11 A C 2.067 179.671 177.584 0.033 0.000 1.200 11 A CA 1.190 53.233 52.037 0.011 0.000 0.610 11 A CB -0.383 18.619 19.000 0.002 0.000 0.842 11 A HN 0.465 nan 8.150 nan 0.000 0.444 12 R N -0.336 120.190 120.500 0.044 0.000 2.080 12 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 12 R C 1.913 178.262 176.300 0.083 0.000 1.137 12 R CA 1.863 57.993 56.100 0.051 0.000 0.943 12 R CB -1.562 28.771 30.300 0.056 0.000 0.846 12 R HN 0.739 nan 8.270 nan 0.000 0.431 13 H N 0.950 119.984 119.070 -0.060 0.000 2.357 13 H HA -0.137 4.419 4.556 -0.000 0.000 0.296 13 H C 2.231 177.600 175.328 0.069 0.000 1.108 13 H CA 2.129 58.156 56.048 -0.036 0.000 1.273 13 H CB 0.059 29.687 29.762 -0.224 0.000 1.367 13 H HN 0.283 nan 8.280 nan 0.000 0.498 14 K N 0.852 121.333 120.400 0.134 0.000 2.097 14 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 14 K C 2.342 178.964 176.600 0.035 0.000 1.049 14 K CA 0.874 57.204 56.287 0.071 0.000 0.933 14 K CB 0.161 32.684 32.500 0.038 0.000 0.717 14 K HN -0.001 nan 8.250 nan 0.000 0.442 15 K N 0.867 121.281 120.400 0.024 0.000 2.002 15 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 15 K C 2.011 178.587 176.600 -0.041 0.000 1.048 15 K CA 1.306 57.587 56.287 -0.009 0.000 0.930 15 K CB -0.212 32.281 32.500 -0.011 0.000 0.714 15 K HN 0.084 nan 8.250 nan 0.000 0.438 16 I N 1.233 121.760 120.570 -0.073 0.000 2.315 16 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 16 I C 2.205 178.246 176.117 -0.125 0.000 1.117 16 I CA 0.546 61.749 61.300 -0.161 0.000 1.404 16 I CB -0.445 37.320 38.000 -0.393 0.000 1.071 16 I HN 0.088 nan 8.210 nan 0.000 0.419 17 L N 0.275 121.466 121.223 -0.053 0.000 2.349 17 L HA -0.177 4.163 4.340 -0.000 0.000 0.220 17 L C 2.226 179.067 176.870 -0.047 0.000 1.130 17 L CA 1.753 56.579 54.840 -0.024 0.000 0.791 17 L CB -0.679 41.420 42.059 0.066 0.000 0.918 17 L HN 0.118 nan 8.230 nan 0.000 0.444 18 K N -0.787 119.582 120.400 -0.050 0.000 2.242 18 K HA -0.010 4.310 4.320 -0.000 0.000 0.200 18 K C 1.797 178.341 176.600 -0.093 0.000 1.050 18 K CA 0.831 57.081 56.287 -0.060 0.000 0.981 18 K CB 0.176 32.653 32.500 -0.037 0.000 0.795 18 K HN 0.474 nan 8.250 nan 0.000 0.477 19 Q N -0.522 119.223 119.800 -0.091 0.000 2.364 19 Q HA 0.007 4.347 4.340 -0.000 0.000 0.207 19 Q C 1.310 177.203 176.000 -0.179 0.000 0.970 19 Q CA 1.064 56.809 55.803 -0.096 0.000 0.888 19 Q CB 0.184 28.890 28.738 -0.055 0.000 0.951 19 Q HN 0.235 nan 8.270 nan 0.000 0.469 20 A N 0.121 122.812 122.820 -0.216 0.000 2.390 20 A HA 0.079 4.399 4.320 -0.000 0.000 0.232 20 A C 0.136 177.375 177.584 -0.575 0.000 1.233 20 A CA -0.240 51.547 52.037 -0.417 0.000 0.907 20 A CB 0.445 19.425 19.000 -0.034 0.000 0.967 20 A HN -0.102 nan 8.150 nan 0.000 0.512 21 K N 0.572 120.769 120.400 -0.339 0.000 2.378 21 K HA 0.400 4.720 4.320 -0.000 0.000 0.288 21 K C 0.915 177.336 176.600 -0.298 0.000 1.057 21 K CA 0.821 56.962 56.287 -0.245 0.000 0.971 21 K CB 0.587 33.007 32.500 -0.133 0.000 0.975 21 K HN 0.585 nan 8.250 nan 0.000 0.475 22 G N 2.549 111.210 108.800 -0.232 0.000 2.813 22 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.194 22 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.194 22 G C 0.336 175.240 174.900 0.006 0.000 1.010 22 G CA -0.533 44.483 45.100 -0.140 0.000 0.771 22 G HN 0.510 nan 8.290 nan 0.000 0.485 23 Y N -0.633 119.683 120.300 0.027 0.000 2.926 23 Y HA 0.553 5.103 4.550 -0.000 0.000 0.506 23 Y C 0.813 176.788 175.900 0.125 0.000 1.476 23 Y CA 0.019 58.151 58.100 0.054 0.000 2.159 23 Y CB 0.144 38.621 38.460 0.029 0.000 1.794 23 Y HN 0.204 nan 8.280 nan 0.000 0.668 24 Y N -0.800 119.606 120.300 0.177 0.000 2.609 24 Y HA 0.482 5.032 4.550 -0.000 0.000 0.342 24 Y C 0.350 176.283 175.900 0.056 0.000 1.058 24 Y CA -0.482 57.665 58.100 0.077 0.000 1.055 24 Y CB 1.320 39.806 38.460 0.043 0.000 1.292 24 Y HN 0.777 nan 8.280 nan 0.000 0.476 25 G N 1.656 110.004 108.800 -0.753 0.000 2.578 25 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.284 25 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.284 25 G C 0.793 175.590 174.900 -0.171 0.000 1.283 25 G CA 0.433 45.237 45.100 -0.494 0.000 0.944 25 G HN 1.696 nan 8.290 nan 0.000 0.558 26 A N -0.414 122.350 122.820 -0.094 0.000 2.248 26 A HA 0.095 4.415 4.320 -0.000 0.000 0.210 26 A C 2.287 179.875 177.584 0.007 0.000 1.174 26 A CA 2.031 54.050 52.037 -0.031 0.000 0.750 26 A CB -0.352 18.641 19.000 -0.012 0.000 0.780 26 A HN 0.807 nan 8.150 nan 0.000 0.478 27 R N 0.368 120.882 120.500 0.025 0.000 2.236 27 R HA -0.042 4.298 4.340 -0.000 0.000 0.208 27 R C 1.017 177.395 176.300 0.131 0.000 1.036 27 R CA 1.413 57.557 56.100 0.074 0.000 1.001 27 R CB -0.050 30.303 30.300 0.088 0.000 0.896 27 R HN 0.525 nan 8.270 nan 0.000 0.464 28 S N -0.427 115.327 115.700 0.090 0.000 2.661 28 S HA 0.239 4.709 4.470 -0.000 0.000 0.245 28 S C 0.435 175.039 174.600 0.006 0.000 1.117 28 S CA -0.804 57.428 58.200 0.053 0.000 1.091 28 S CB 0.337 63.562 63.200 0.042 0.000 0.887 28 S HN 0.546 nan 8.310 nan 0.000 0.491 29 R N -1.592 118.918 120.500 0.017 0.000 2.068 29 R HA 0.229 4.569 4.340 -0.000 0.000 0.115 29 R C -1.155 175.173 176.300 0.046 0.000 0.829 29 R CA -0.178 55.933 56.100 0.018 0.000 2.308 29 R CB 0.165 30.465 30.300 0.000 0.000 1.371 29 R HN 0.231 nan 8.270 nan 0.000 0.490 30 V N 2.807 122.751 119.914 0.051 0.000 2.384 30 V HA 0.196 4.316 4.120 -0.000 0.000 0.287 30 V C 0.416 176.575 176.094 0.109 0.000 1.020 30 V CA -0.758 61.593 62.300 0.085 0.000 0.850 30 V CB 1.274 33.134 31.823 0.062 0.000 0.987 30 V HN 0.225 nan 8.190 nan 0.000 0.436 31 Y N 5.343 125.670 120.300 0.045 0.000 2.070 31 Y HA -0.226 4.324 4.550 -0.000 0.000 0.280 31 Y C 2.481 178.411 175.900 0.050 0.000 1.148 31 Y CA 2.146 60.252 58.100 0.010 0.000 1.125 31 Y CB 0.037 38.483 38.460 -0.022 0.000 0.975 31 Y HN 0.570 nan 8.280 nan 0.000 0.492 32 R N -0.637 120.021 120.500 0.263 0.000 2.185 32 R HA -0.193 4.147 4.340 -0.000 0.000 0.247 32 R C 1.874 178.199 176.300 0.042 0.000 1.159 32 R CA 1.653 57.859 56.100 0.177 0.000 0.988 32 R CB -0.374 30.028 30.300 0.170 0.000 0.871 32 R HN 0.340 nan 8.270 nan 0.000 0.458 33 V N -0.892 119.031 119.914 0.015 0.000 2.795 33 V HA 0.019 4.139 4.120 -0.000 0.000 0.243 33 V C 2.132 178.212 176.094 -0.023 0.000 1.069 33 V CA 1.278 63.578 62.300 0.000 0.000 1.089 33 V CB 0.174 32.007 31.823 0.016 0.000 0.756 33 V HN 0.320 nan 8.190 nan 0.000 0.471 34 A N -0.086 122.693 122.820 -0.068 0.000 1.930 34 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 34 A C 2.058 179.581 177.584 -0.102 0.000 1.175 34 A CA 1.443 53.439 52.037 -0.069 0.000 0.627 34 A CB -0.639 18.288 19.000 -0.121 0.000 0.815 34 A HN 0.401 nan 8.150 nan 0.000 0.443 35 F N 1.034 120.715 119.950 -0.448 0.000 2.027 35 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 35 F C 2.583 178.269 175.800 -0.191 0.000 1.129 35 F CA 2.236 59.991 58.000 -0.408 0.000 1.195 35 F CB -0.979 37.722 39.000 -0.498 0.000 0.960 35 F HN 0.377 nan 8.300 nan 0.000 0.485 36 Q N -0.771 119.086 119.800 0.095 0.000 2.297 36 Q HA -0.142 4.198 4.340 -0.000 0.000 0.208 36 Q C 2.057 178.050 176.000 -0.011 0.000 0.981 36 Q CA 1.242 57.048 55.803 0.004 0.000 0.876 36 Q CB -0.434 28.278 28.738 -0.043 0.000 0.921 36 Q HN 0.489 nan 8.270 nan 0.000 0.446 37 A N -0.178 122.636 122.820 -0.010 0.000 2.195 37 A HA 0.064 4.384 4.320 -0.000 0.000 0.210 37 A C 1.982 179.565 177.584 -0.002 0.000 1.165 37 A CA 0.227 52.214 52.037 -0.084 0.000 0.806 37 A CB 0.337 19.285 19.000 -0.087 0.000 0.847 37 A HN 0.170 nan 8.150 nan 0.000 0.482 38 V N 0.066 120.033 119.914 0.087 0.000 2.685 38 V HA -0.060 4.060 4.120 -0.000 0.000 0.244 38 V C 2.283 178.429 176.094 0.087 0.000 1.054 38 V CA 0.699 63.068 62.300 0.114 0.000 1.076 38 V CB -0.503 31.355 31.823 0.058 0.000 0.725 38 V HN 0.444 nan 8.190 nan 0.000 0.467 39 I N 0.058 120.688 120.570 0.100 0.000 2.099 39 I HA -0.184 3.986 4.170 -0.000 0.000 0.239 39 I C 2.670 178.828 176.117 0.068 0.000 1.066 39 I CA 1.630 62.988 61.300 0.096 0.000 1.324 39 I CB -0.863 37.192 38.000 0.091 0.000 1.037 39 I HN 0.282 nan 8.210 nan 0.000 0.401 40 K N 1.056 121.467 120.400 0.018 0.000 2.020 40 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 40 K C 2.188 178.765 176.600 -0.038 0.000 1.050 40 K CA 1.741 58.021 56.287 -0.012 0.000 0.929 40 K CB -0.660 31.732 32.500 -0.179 0.000 0.714 40 K HN 0.344 nan 8.250 nan 0.000 0.443 41 A N 0.723 123.477 122.820 -0.111 0.000 1.927 41 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 41 A C 2.460 180.108 177.584 0.106 0.000 1.185 41 A CA 2.443 54.459 52.037 -0.034 0.000 0.639 41 A CB -1.137 17.899 19.000 0.059 0.000 0.820 41 A HN 0.451 nan 8.150 nan 0.000 0.451 42 G N -1.314 107.553 108.800 0.112 0.000 2.408 42 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 42 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 42 G C 1.603 176.606 174.900 0.171 0.000 1.150 42 G CA 0.892 46.071 45.100 0.131 0.000 0.776 42 G HN 0.660 nan 8.290 nan 0.000 0.542 43 Q N -0.431 119.486 119.800 0.194 0.000 1.967 43 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 43 Q C 2.298 178.463 176.000 0.275 0.000 0.985 43 Q CA 1.416 57.349 55.803 0.217 0.000 0.839 43 Q CB -0.445 28.427 28.738 0.224 0.000 0.906 43 Q HN 0.653 nan 8.270 nan 0.000 0.423 44 Y N 0.887 121.222 120.300 0.059 0.000 2.228 44 Y HA -0.343 4.207 4.550 -0.000 0.000 0.285 44 Y C 2.452 178.390 175.900 0.063 0.000 1.178 44 Y CA 0.461 58.589 58.100 0.047 0.000 1.202 44 Y CB -0.305 38.166 38.460 0.019 0.000 0.974 44 Y HN 0.232 nan 8.280 nan 0.000 0.527 45 A N 0.128 123.096 122.820 0.247 0.000 1.824 45 A HA -0.300 4.020 4.320 -0.000 0.000 0.215 45 A C 1.952 179.630 177.584 0.157 0.000 1.209 45 A CA 1.721 53.862 52.037 0.174 0.000 0.614 45 A CB -1.625 17.470 19.000 0.159 0.000 0.852 45 A HN 0.599 nan 8.150 nan 0.000 0.447 46 Y N 0.854 121.189 120.300 0.058 0.000 2.181 46 Y HA -0.321 4.229 4.550 -0.000 0.000 0.284 46 Y C 2.525 178.436 175.900 0.019 0.000 1.179 46 Y CA 2.662 60.784 58.100 0.037 0.000 1.179 46 Y CB -0.189 38.291 38.460 0.034 0.000 0.973 46 Y HN 0.376 nan 8.280 nan 0.000 0.519 47 R N 0.167 120.734 120.500 0.112 0.000 2.073 47 R HA -0.131 4.209 4.340 -0.000 0.000 0.229 47 R C 1.011 177.254 176.300 -0.094 0.000 1.120 47 R CA 1.905 57.999 56.100 -0.010 0.000 0.967 47 R CB -0.380 29.928 30.300 0.013 0.000 0.862 47 R HN 0.305 nan 8.270 nan 0.000 0.436 48 D N 0.194 120.565 120.400 -0.049 0.000 2.363 48 D HA -0.027 4.613 4.640 -0.000 0.000 0.226 48 D C 1.562 177.828 176.300 -0.057 0.000 1.020 48 D CA 0.361 54.332 54.000 -0.048 0.000 0.892 48 D CB 0.009 40.806 40.800 -0.005 0.000 0.900 48 D HN 0.104 nan 8.370 nan 0.000 0.531 49 R N 0.156 120.597 120.500 -0.098 0.000 2.193 49 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 49 R C 1.523 177.755 176.300 -0.115 0.000 1.110 49 R CA 1.111 57.145 56.100 -0.110 0.000 0.988 49 R CB 0.204 30.387 30.300 -0.194 0.000 0.871 49 R HN -0.028 nan 8.270 nan 0.000 0.458 50 R N -0.999 119.415 120.500 -0.143 0.000 2.087 50 R HA 0.171 4.511 4.340 -0.000 0.000 0.213 50 R C 2.054 178.307 176.300 -0.077 0.000 1.137 50 R CA 0.550 56.583 56.100 -0.111 0.000 1.022 50 R CB -0.511 29.710 30.300 -0.132 0.000 0.920 50 R HN 0.074 nan 8.270 nan 0.000 0.451 51 Q N 0.869 120.618 119.800 -0.085 0.000 2.103 51 Q HA -0.296 4.044 4.340 -0.000 0.000 0.213 51 Q C 2.117 178.062 176.000 -0.091 0.000 1.008 51 Q CA 2.086 57.836 55.803 -0.089 0.000 0.879 51 Q CB -0.379 28.304 28.738 -0.092 0.000 0.946 51 Q HN 0.282 nan 8.270 nan 0.000 0.413 52 R N 0.934 121.398 120.500 -0.060 0.000 2.119 52 R HA -0.170 4.170 4.340 -0.000 0.000 0.246 52 R C 1.988 178.319 176.300 0.051 0.000 1.146 52 R CA 1.927 58.020 56.100 -0.013 0.000 0.962 52 R CB -0.006 30.334 30.300 0.067 0.000 0.863 52 R HN 0.149 nan 8.270 nan 0.000 0.442 53 K N -0.699 119.717 120.400 0.027 0.000 2.296 53 K HA -0.037 4.283 4.320 -0.000 0.000 0.200 53 K C 2.021 178.607 176.600 -0.022 0.000 1.048 53 K CA 0.959 57.269 56.287 0.038 0.000 0.966 53 K CB 0.207 32.725 32.500 0.030 0.000 0.754 53 K HN 0.139 nan 8.250 nan 0.000 0.466 54 R N -0.034 120.430 120.500 -0.061 0.000 2.265 54 R HA 0.089 4.429 4.340 -0.000 0.000 0.194 54 R C 2.002 178.214 176.300 -0.147 0.000 0.931 54 R CA 0.400 56.449 56.100 -0.084 0.000 1.032 54 R CB 0.260 30.519 30.300 -0.068 0.000 0.980 54 R HN 0.029 nan 8.270 nan 0.000 0.497 55 Q N -0.777 118.904 119.800 -0.198 0.000 2.250 55 Q HA 0.107 4.447 4.340 -0.000 0.000 0.200 55 Q C 1.218 176.953 176.000 -0.442 0.000 0.941 55 Q CA 1.002 56.626 55.803 -0.299 0.000 0.872 55 Q CB 0.210 28.749 28.738 -0.331 0.000 0.965 55 Q HN 0.338 nan 8.270 nan 0.000 0.480 56 F N 0.163 119.840 119.950 -0.455 0.000 2.699 56 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 56 F C 2.396 177.363 175.800 -1.388 0.000 1.154 56 F CA 0.340 57.819 58.000 -0.869 0.000 1.457 56 F CB 0.337 38.860 39.000 -0.795 0.000 1.106 56 F HN -0.022 nan 8.300 nan 0.000 0.585 57 R N 0.384 120.540 120.500 -0.574 0.000 2.055 57 R HA 0.005 4.345 4.340 -0.000 0.000 0.221 57 R C 1.438 177.624 176.300 -0.190 0.000 1.154 57 R CA 0.883 56.794 56.100 -0.315 0.000 0.975 57 R CB -0.502 29.742 30.300 -0.093 0.000 0.869 57 R HN 0.274 nan 8.270 nan 0.000 0.437 58 Q N 1.117 120.806 119.800 -0.185 0.000 2.476 58 Q HA -0.030 4.310 4.340 -0.000 0.000 0.215 58 Q C 1.260 177.163 176.000 -0.162 0.000 0.966 58 Q CA 0.206 55.922 55.803 -0.145 0.000 0.976 58 Q CB 0.258 28.917 28.738 -0.132 0.000 0.988 58 Q HN 0.238 nan 8.270 nan 0.000 0.526 59 L N -1.832 119.266 121.223 -0.207 0.000 2.638 59 L HA 0.076 4.416 4.340 -0.000 0.000 0.195 59 L C 1.251 178.124 176.870 0.006 0.000 1.065 59 L CA 0.444 55.186 54.840 -0.163 0.000 0.859 59 L CB -0.407 41.486 42.059 -0.277 0.000 1.269 59 L HN 0.305 nan 8.230 nan 0.000 0.484 60 W N 1.381 122.723 121.300 0.070 0.000 2.332 60 W HA -0.217 4.443 4.660 0.000 0.000 0.321 60 W C 2.513 179.046 176.519 0.023 0.000 1.219 60 W CA 0.828 58.211 57.345 0.063 0.000 1.277 60 W CB -1.342 28.174 29.460 0.093 0.000 1.161 60 W HN 0.136 nan 8.180 nan 0.000 0.476 61 I N 1.197 121.909 120.570 0.237 0.000 2.143 61 I HA -0.369 3.801 4.170 -0.000 0.000 0.245 61 I C 2.682 178.758 176.117 -0.068 0.000 1.068 61 I CA 2.380 63.675 61.300 -0.008 0.000 1.326 61 I CB -1.568 36.302 38.000 -0.216 0.000 1.028 61 I HN -0.046 nan 8.210 nan 0.000 0.412 62 A N 0.788 123.580 122.820 -0.046 0.000 1.940 62 A HA -0.294 4.026 4.320 -0.000 0.000 0.221 62 A C 2.425 180.000 177.584 -0.014 0.000 1.190 62 A CA 2.622 54.631 52.037 -0.047 0.000 0.647 62 A CB -0.639 18.338 19.000 -0.038 0.000 0.821 62 A HN 0.539 nan 8.150 nan 0.000 0.457 63 R N -0.741 119.774 120.500 0.025 0.000 2.075 63 R HA 0.064 4.404 4.340 -0.000 0.000 0.220 63 R C 1.823 178.116 176.300 -0.012 0.000 1.118 63 R CA 1.203 57.304 56.100 0.002 0.000 0.986 63 R CB -0.981 29.321 30.300 0.004 0.000 0.884 63 R HN 0.426 nan 8.270 nan 0.000 0.439 64 I N 2.910 123.511 120.570 0.051 0.000 2.236 64 I HA -0.294 3.876 4.170 -0.000 0.000 0.249 64 I C 2.089 178.323 176.117 0.195 0.000 1.102 64 I CA 1.655 63.032 61.300 0.128 0.000 1.365 64 I CB -1.639 36.602 38.000 0.402 0.000 1.051 64 I HN 0.249 nan 8.210 nan 0.000 0.420 65 N N 1.200 120.000 118.700 0.167 0.000 2.244 65 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 65 N C 1.702 177.262 175.510 0.082 0.000 1.016 65 N CA 1.675 54.826 53.050 0.169 0.000 0.866 65 N CB 0.057 38.552 38.487 0.015 0.000 0.980 65 N HN 0.373 nan 8.380 nan 0.000 0.430 66 A N -0.126 122.711 122.820 0.027 0.000 1.911 66 A HA 0.402 4.722 4.320 -0.000 0.000 0.212 66 A C 2.183 179.763 177.584 -0.007 0.000 1.189 66 A CA 1.043 53.083 52.037 0.005 0.000 0.639 66 A CB -0.854 18.139 19.000 -0.012 0.000 0.839 66 A HN 0.319 nan 8.150 nan 0.000 0.449 67 A N -0.221 122.570 122.820 -0.048 0.000 2.121 67 A HA 0.311 4.631 4.320 -0.000 0.000 0.218 67 A C 2.234 179.908 177.584 0.150 0.000 1.154 67 A CA 1.644 53.651 52.037 -0.050 0.000 0.679 67 A CB -0.578 18.196 19.000 -0.376 0.000 0.795 67 A HN 0.823 nan 8.150 nan 0.000 0.458 68 A N -0.027 122.826 122.820 0.055 0.000 1.861 68 A HA 0.026 4.346 4.320 -0.000 0.000 0.212 68 A C 2.113 179.666 177.584 -0.052 0.000 1.199 68 A CA 1.520 53.477 52.037 -0.133 0.000 0.613 68 A CB -0.403 18.437 19.000 -0.267 0.000 0.846 68 A HN 0.393 nan 8.150 nan 0.000 0.446 69 R N -0.469 120.034 120.500 0.005 0.000 2.159 69 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 69 R C 1.887 178.193 176.300 0.011 0.000 1.131 69 R CA 1.993 58.104 56.100 0.018 0.000 0.982 69 R CB -0.370 29.947 30.300 0.028 0.000 0.868 69 R HN 0.497 nan 8.270 nan 0.000 0.453 70 Q N -1.067 118.740 119.800 0.013 0.000 2.356 70 Q HA 0.150 4.490 4.340 -0.000 0.000 0.205 70 Q C -0.086 175.926 176.000 0.021 0.000 0.901 70 Q CA 0.511 56.323 55.803 0.015 0.000 0.938 70 Q CB 0.351 29.096 28.738 0.012 0.000 1.081 70 Q HN 0.237 nan 8.270 nan 0.000 0.517 71 N N -0.732 117.980 118.700 0.020 0.000 2.416 71 N HA 0.334 5.074 4.740 -0.000 0.000 0.267 71 N C -0.051 175.450 175.510 -0.016 0.000 1.294 71 N CA 0.543 53.601 53.050 0.014 0.000 0.891 71 N CB 0.663 39.177 38.487 0.044 0.000 1.238 71 N HN 0.230 nan 8.380 nan 0.000 0.508 72 G N 0.309 109.103 108.800 -0.009 0.000 2.992 72 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.229 72 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.229 72 G C -0.517 174.384 174.900 0.002 0.000 1.969 72 G CA -0.116 44.981 45.100 -0.004 0.000 1.603 72 G HN 0.270 nan 8.290 nan 0.000 0.573 73 I N 2.675 123.243 120.570 -0.003 0.000 2.498 73 I HA 0.708 4.878 4.170 -0.000 0.000 0.301 73 I C 1.077 177.210 176.117 0.027 0.000 0.984 73 I CA -0.007 61.312 61.300 0.030 0.000 1.204 73 I CB 1.797 39.843 38.000 0.076 0.000 1.362 73 I HN 0.927 nan 8.210 nan 0.000 0.471 74 S N 5.716 121.457 115.700 0.068 0.000 2.617 74 S HA 0.053 4.523 4.470 -0.000 0.000 0.259 74 S C 1.117 175.829 174.600 0.186 0.000 1.301 74 S CA 0.175 58.438 58.200 0.105 0.000 0.984 74 S CB 0.115 63.380 63.200 0.108 0.000 0.954 74 S HN 0.692 nan 8.310 nan 0.000 0.572 75 Y N 1.183 121.554 120.300 0.118 0.000 2.114 75 Y HA -0.121 4.429 4.550 -0.000 0.000 0.284 75 Y C 2.935 178.960 175.900 0.208 0.000 1.143 75 Y CA 2.404 60.629 58.100 0.208 0.000 1.135 75 Y CB -1.042 37.514 38.460 0.160 0.000 0.980 75 Y HN 0.857 nan 8.280 nan 0.000 0.499 76 S N 0.322 116.173 115.700 0.252 0.000 2.389 76 S HA -0.320 4.150 4.470 -0.000 0.000 0.229 76 S C 1.895 176.505 174.600 0.016 0.000 1.048 76 S CA 2.300 60.576 58.200 0.126 0.000 1.117 76 S CB -0.526 62.755 63.200 0.135 0.000 1.020 76 S HN 0.600 nan 8.310 nan 0.000 0.430 77 K N -0.456 119.978 120.400 0.057 0.000 2.525 77 K HA 0.128 4.448 4.320 -0.000 0.000 0.192 77 K C 1.484 178.119 176.600 0.058 0.000 1.029 77 K CA 0.319 56.629 56.287 0.038 0.000 1.029 77 K CB -0.166 32.364 32.500 0.051 0.000 0.814 77 K HN 0.580 nan 8.250 nan 0.000 0.503 78 F N 1.257 121.132 119.950 -0.125 0.000 2.092 78 F HA -0.112 4.415 4.527 -0.000 0.000 0.286 78 F C 2.052 177.745 175.800 -0.179 0.000 1.116 78 F CA 0.708 58.625 58.000 -0.138 0.000 1.185 78 F CB -0.014 38.923 39.000 -0.105 0.000 1.034 78 F HN -0.120 nan 8.300 nan 0.000 0.479 79 I N 1.443 121.729 120.570 -0.473 0.000 2.399 79 I HA -0.341 3.829 4.170 -0.000 0.000 0.254 79 I C 1.949 177.872 176.117 -0.322 0.000 1.146 79 I CA 1.832 62.829 61.300 -0.505 0.000 1.412 79 I CB -1.229 36.523 38.000 -0.413 0.000 1.076 79 I HN 0.492 nan 8.210 nan 0.000 0.432 80 N N 1.023 119.589 118.700 -0.224 0.000 2.006 80 N HA -0.186 4.554 4.740 -0.000 0.000 0.196 80 N C 1.985 177.403 175.510 -0.152 0.000 1.057 80 N CA 1.973 54.938 53.050 -0.141 0.000 0.853 80 N CB -0.410 38.027 38.487 -0.083 0.000 1.051 80 N HN 0.441 nan 8.380 nan 0.000 0.423 81 G N 1.335 110.046 108.800 -0.149 0.000 2.479 81 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 81 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 81 G C 1.727 176.508 174.900 -0.199 0.000 1.115 81 G CA 0.381 45.400 45.100 -0.136 0.000 0.757 81 G HN 0.262 nan 8.290 nan 0.000 0.560 82 L N -0.482 120.543 121.223 -0.330 0.000 2.023 82 L HA 0.022 4.362 4.340 -0.000 0.000 0.205 82 L C 2.830 179.572 176.870 -0.214 0.000 1.073 82 L CA 1.448 56.077 54.840 -0.351 0.000 0.745 82 L CB -0.369 41.359 42.059 -0.553 0.000 0.900 82 L HN 0.166 nan 8.230 nan 0.000 0.435 83 K N 0.012 120.299 120.400 -0.189 0.000 2.057 83 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 83 K C 2.120 178.663 176.600 -0.095 0.000 1.050 83 K CA 0.989 57.202 56.287 -0.123 0.000 0.935 83 K CB 0.189 32.626 32.500 -0.104 0.000 0.715 83 K HN 0.028 nan 8.250 nan 0.000 0.439 84 K N 0.103 120.446 120.400 -0.096 0.000 2.360 84 K HA -0.063 4.257 4.320 -0.000 0.000 0.201 84 K C 1.165 177.724 176.600 -0.069 0.000 1.046 84 K CA 0.768 57.012 56.287 -0.071 0.000 0.945 84 K CB 0.008 32.469 32.500 -0.065 0.000 0.750 84 K HN 0.132 nan 8.250 nan 0.000 0.464 85 A N 1.852 124.620 122.820 -0.087 0.000 2.426 85 A HA 0.081 4.401 4.320 -0.000 0.000 0.247 85 A C 0.049 177.594 177.584 -0.066 0.000 1.389 85 A CA 0.182 52.173 52.037 -0.076 0.000 1.129 85 A CB -0.566 18.377 19.000 -0.095 0.000 0.928 85 A HN 0.206 nan 8.150 nan 0.000 0.557 86 S N -1.391 114.275 115.700 -0.057 0.000 3.098 86 S HA -0.094 4.376 4.470 -0.000 0.000 0.854 86 S C 0.796 175.366 174.600 -0.051 0.000 1.004 86 S CA 0.432 58.604 58.200 -0.047 0.000 1.292 86 S CB -1.713 61.464 63.200 -0.038 0.000 0.932 86 S HN 1.941 nan 8.310 nan 0.000 0.283 87 V N 3.032 122.919 119.914 -0.045 0.000 0.690 87 V HA -0.305 3.815 4.120 -0.000 0.000 0.092 87 V C 0.921 176.981 176.094 -0.056 0.000 0.774 87 V CA 1.889 64.162 62.300 -0.043 0.000 3.098 87 V CB -1.504 30.297 31.823 -0.035 0.000 0.185 87 V HN 2.193 nan 8.190 nan 0.000 0.076 88 E N -0.547 119.622 120.200 -0.052 0.000 6.621 88 E HA -0.195 4.155 4.350 -0.000 0.000 0.289 88 E C -0.264 176.296 176.600 -0.067 0.000 1.257 88 E CA 1.040 57.404 56.400 -0.061 0.000 1.311 88 E CB -0.762 28.892 29.700 -0.076 0.000 0.936 88 E HN 0.670 nan 8.360 nan 0.000 0.298 89 I N 2.708 123.248 120.570 -0.051 0.000 4.033 89 I HA -0.044 4.126 4.170 -0.000 0.000 0.296 89 I C 0.769 176.865 176.117 -0.035 0.000 1.210 89 I CA 0.892 62.166 61.300 -0.043 0.000 1.341 89 I CB -0.420 37.564 38.000 -0.025 0.000 1.369 89 I HN 0.585 nan 8.210 nan 0.000 0.453 90 D N 1.769 122.149 120.400 -0.034 0.000 3.068 90 D HA -0.233 4.407 4.640 -0.000 0.000 0.219 90 D C 0.156 176.430 176.300 -0.044 0.000 1.175 90 D CA 0.810 54.790 54.000 -0.034 0.000 0.942 90 D CB -0.669 40.118 40.800 -0.021 0.000 1.127 90 D HN 0.390 nan 8.370 nan 0.000 0.404 91 R N -2.306 118.173 120.500 -0.035 0.000 3.169 91 R HA -0.250 4.090 4.340 -0.000 0.000 0.589 91 R C 0.840 177.110 176.300 -0.049 0.000 0.903 91 R CA 1.243 57.315 56.100 -0.047 0.000 1.755 91 R CB -0.508 29.725 30.300 -0.111 0.000 1.999 91 R HN 0.218 nan 8.270 nan 0.000 0.586 92 K N 1.027 121.419 120.400 -0.013 0.000 2.296 92 K HA 0.008 4.328 4.320 -0.000 0.000 0.200 92 K C 2.019 178.430 176.600 -0.315 0.000 1.048 92 K CA 1.349 57.670 56.287 0.058 0.000 0.966 92 K CB 0.006 32.711 32.500 0.342 0.000 0.754 92 K HN 0.502 nan 8.250 nan 0.000 0.466 93 I N 0.641 120.680 120.570 -0.886 0.000 2.233 93 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 93 I C 1.150 176.852 176.117 -0.692 0.000 1.093 93 I CA 1.273 61.633 61.300 -1.568 0.000 1.380 93 I CB 0.167 37.149 38.000 -1.697 0.000 1.067 93 I HN 0.080 nan 8.210 nan 0.000 0.413 94 L N 1.640 122.624 121.223 -0.399 0.000 2.713 94 L HA 0.081 4.421 4.340 -0.000 0.000 0.245 94 L C 1.541 178.352 176.870 -0.099 0.000 1.169 94 L CA 0.280 54.990 54.840 -0.216 0.000 0.962 94 L CB -0.598 41.370 42.059 -0.152 0.000 1.161 94 L HN 0.343 nan 8.230 nan 0.000 0.427 95 A N -0.456 122.304 122.820 -0.099 0.000 2.500 95 A HA 0.047 4.367 4.320 -0.000 0.000 0.267 95 A C 1.340 178.891 177.584 -0.055 0.000 1.290 95 A CA 0.050 52.117 52.037 0.050 0.000 0.928 95 A CB -0.268 18.851 19.000 0.199 0.000 1.066 95 A HN 0.477 nan 8.150 nan 0.000 0.516 96 D N 0.114 120.440 120.400 -0.122 0.000 2.363 96 D HA -0.135 4.505 4.640 -0.000 0.000 0.220 96 D C 1.374 177.706 176.300 0.053 0.000 0.994 96 D CA 0.830 54.801 54.000 -0.049 0.000 0.890 96 D CB -0.642 40.111 40.800 -0.077 0.000 0.906 96 D HN 0.616 nan 8.370 nan 0.000 0.530 97 I N -3.084 117.498 120.570 0.019 0.000 3.083 97 I HA 0.109 4.279 4.170 -0.000 0.000 0.273 97 I C 1.910 178.076 176.117 0.082 0.000 1.297 97 I CA 0.564 61.915 61.300 0.086 0.000 1.452 97 I CB -0.253 37.793 38.000 0.077 0.000 1.078 97 I HN 0.034 nan 8.210 nan 0.000 0.484 98 A N 1.113 123.868 122.820 -0.109 0.000 2.066 98 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 98 A C 2.272 179.755 177.584 -0.168 0.000 1.157 98 A CA 1.410 53.204 52.037 -0.405 0.000 0.670 98 A CB -0.544 17.840 19.000 -1.026 0.000 0.804 98 A HN 0.381 nan 8.150 nan 0.000 0.453 99 V N -1.627 118.279 119.914 -0.014 0.000 2.500 99 V HA -0.059 4.061 4.120 -0.000 0.000 0.243 99 V C 2.028 178.075 176.094 -0.079 0.000 1.039 99 V CA 1.403 63.684 62.300 -0.032 0.000 1.053 99 V CB -0.718 31.107 31.823 0.004 0.000 0.695 99 V HN 0.521 nan 8.190 nan 0.000 0.463 100 F N -0.142 119.789 119.950 -0.032 0.000 2.231 100 F HA 0.216 4.743 4.527 -0.000 0.000 0.267 100 F C 1.265 177.066 175.800 0.002 0.000 1.108 100 F CA 0.579 58.572 58.000 -0.012 0.000 1.098 100 F CB -0.354 38.641 39.000 -0.010 0.000 1.088 100 F HN -0.023 nan 8.300 nan 0.000 0.541 101 D N 1.044 121.589 120.400 0.242 0.000 2.470 101 D HA 0.070 4.710 4.640 -0.000 0.000 0.226 101 D C 0.829 177.212 176.300 0.137 0.000 1.196 101 D CA 0.238 54.327 54.000 0.148 0.000 0.979 101 D CB 0.372 41.245 40.800 0.122 0.000 1.059 101 D HN 0.188 nan 8.370 nan 0.000 0.515 102 K N 1.267 121.730 120.400 0.105 0.000 2.147 102 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 102 K C 1.872 178.555 176.600 0.140 0.000 1.049 102 K CA 0.801 57.156 56.287 0.112 0.000 0.936 102 K CB 0.315 32.853 32.500 0.063 0.000 0.722 102 K HN 0.250 nan 8.250 nan 0.000 0.446 103 V N 1.220 121.195 119.914 0.102 0.000 2.307 103 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 103 V C 2.366 178.516 176.094 0.094 0.000 1.045 103 V CA 1.983 64.333 62.300 0.083 0.000 1.024 103 V CB -0.874 30.984 31.823 0.059 0.000 0.651 103 V HN 0.331 nan 8.190 nan 0.000 0.449 104 A N 0.036 122.921 122.820 0.109 0.000 1.859 104 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 104 A C 2.167 179.836 177.584 0.142 0.000 1.198 104 A CA 2.317 54.419 52.037 0.108 0.000 0.629 104 A CB -0.889 18.177 19.000 0.111 0.000 0.830 104 A HN 0.533 nan 8.150 nan 0.000 0.446 105 F N 0.941 120.923 119.950 0.054 0.000 2.216 105 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 105 F C 2.438 178.274 175.800 0.060 0.000 1.085 105 F CA 2.067 60.109 58.000 0.071 0.000 1.326 105 F CB -0.344 38.693 39.000 0.060 0.000 1.027 105 F HN 0.198 nan 8.300 nan 0.000 0.497 106 T N -0.052 114.575 114.554 0.121 0.000 2.881 106 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 106 T C 1.947 176.623 174.700 -0.039 0.000 1.068 106 T CA 1.167 63.280 62.100 0.022 0.000 1.131 106 T CB -0.411 68.498 68.868 0.069 0.000 0.871 106 T HN 0.358 nan 8.240 nan 0.000 0.479 107 A N 0.099 122.908 122.820 -0.017 0.000 2.178 107 A HA 0.364 4.684 4.320 -0.000 0.000 0.211 107 A C 2.003 179.559 177.584 -0.048 0.000 1.157 107 A CA 0.212 52.236 52.037 -0.022 0.000 0.780 107 A CB -0.344 18.657 19.000 0.001 0.000 0.828 107 A HN 0.482 nan 8.150 nan 0.000 0.476 108 L N -0.635 120.532 121.223 -0.093 0.000 2.492 108 L HA 0.023 4.363 4.340 -0.000 0.000 0.223 108 L C 1.767 178.577 176.870 -0.099 0.000 1.132 108 L CA 0.418 55.193 54.840 -0.107 0.000 0.850 108 L CB 0.257 42.253 42.059 -0.106 0.000 0.966 108 L HN 0.226 nan 8.230 nan 0.000 0.454 109 V N -0.688 119.143 119.914 -0.138 0.000 2.725 109 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 109 V C 2.247 178.346 176.094 0.008 0.000 1.058 109 V CA 1.238 63.547 62.300 0.015 0.000 1.080 109 V CB 0.254 31.980 31.823 -0.163 0.000 0.713 109 V HN 0.419 nan 8.190 nan 0.000 0.465 110 E N 1.587 121.769 120.200 -0.029 0.000 2.058 110 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 110 E C 2.045 178.632 176.600 -0.022 0.000 0.997 110 E CA 1.903 58.292 56.400 -0.019 0.000 0.801 110 E CB -0.306 29.382 29.700 -0.020 0.000 0.746 110 E HN 0.394 nan 8.360 nan 0.000 0.450 111 K N -0.052 120.327 120.400 -0.035 0.000 2.280 111 K HA 0.039 4.359 4.320 -0.000 0.000 0.202 111 K C 1.691 178.254 176.600 -0.062 0.000 1.047 111 K CA 1.235 57.493 56.287 -0.047 0.000 0.942 111 K CB -0.500 31.965 32.500 -0.058 0.000 0.739 111 K HN 0.235 nan 8.250 nan 0.000 0.457 112 A N 0.783 123.569 122.820 -0.058 0.000 1.840 112 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 112 A C 1.782 179.348 177.584 -0.029 0.000 1.198 112 A CA 1.423 53.414 52.037 -0.077 0.000 0.608 112 A CB -0.389 18.583 19.000 -0.047 0.000 0.839 112 A HN 0.299 nan 8.150 nan 0.000 0.443 113 K N 0.214 120.618 120.400 0.007 0.000 2.520 113 K HA -0.014 4.306 4.320 -0.000 0.000 0.197 113 K C 1.979 178.574 176.600 -0.009 0.000 1.043 113 K CA 0.577 56.869 56.287 0.007 0.000 0.944 113 K CB -0.278 32.230 32.500 0.014 0.000 0.770 113 K HN 0.484 nan 8.250 nan 0.000 0.480 114 A N 1.620 124.428 122.820 -0.019 0.000 1.835 114 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 114 A C 2.380 179.950 177.584 -0.024 0.000 1.199 114 A CA 1.919 53.943 52.037 -0.022 0.000 0.615 114 A CB -0.734 18.249 19.000 -0.029 0.000 0.838 114 A HN 0.321 nan 8.150 nan 0.000 0.444 115 A N -1.044 121.756 122.820 -0.034 0.000 1.929 115 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 115 A C 2.103 179.670 177.584 -0.028 0.000 1.176 115 A CA 1.462 53.479 52.037 -0.034 0.000 0.628 115 A CB -0.630 18.342 19.000 -0.046 0.000 0.816 115 A HN 0.631 nan 8.150 nan 0.000 0.444 116 L N -0.233 120.974 121.223 -0.027 0.000 2.051 116 L HA -0.081 4.259 4.340 -0.000 0.000 0.214 116 L C 1.625 178.489 176.870 -0.009 0.000 1.076 116 L CA 1.687 56.517 54.840 -0.017 0.000 0.758 116 L CB -0.593 41.463 42.059 -0.005 0.000 0.890 116 L HN 0.414 nan 8.230 nan 0.000 0.433 117 A N 0.000 122.815 122.820 -0.008 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 117 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486