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 1c9x_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVAF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.293 56.287 0.009 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 E N 1.600 121.808 120.200 0.013 0.000 2.384 2 E HA 0.061 4.414 4.350 0.005 0.000 0.266 2 E C -0.153 176.461 176.600 0.023 0.000 1.012 2 E CA 0.011 56.421 56.400 0.017 0.000 0.901 2 E CB 0.745 30.454 29.700 0.015 0.000 0.967 2 E HN 0.541 nan 8.360 nan 0.000 0.435 3 T N 1.049 115.619 114.554 0.026 0.000 2.766 3 T HA 0.260 4.613 4.350 0.005 0.000 0.295 3 T C 1.186 175.911 174.700 0.042 0.000 1.024 3 T CA -0.165 61.953 62.100 0.030 0.000 1.018 3 T CB 1.418 70.302 68.868 0.028 0.000 1.002 3 T HN 0.513 nan 8.240 nan 0.000 0.532 4 A N 1.131 123.976 122.820 0.042 0.000 1.933 4 A HA 0.194 4.517 4.320 0.005 0.000 0.218 4 A C 2.652 180.288 177.584 0.088 0.000 1.175 4 A CA 1.712 53.785 52.037 0.060 0.000 0.628 4 A CB -1.520 17.506 19.000 0.043 0.000 0.814 4 A HN 1.228 nan 8.150 nan 0.000 0.444 5 A N -0.141 122.713 122.820 0.057 0.000 1.902 5 A HA 0.180 4.503 4.320 0.005 0.000 0.217 5 A C 2.490 180.152 177.584 0.130 0.000 1.181 5 A CA 2.004 54.080 52.037 0.065 0.000 0.623 5 A CB -0.955 18.054 19.000 0.016 0.000 0.818 5 A HN 1.025 nan 8.150 nan 0.000 0.443 6 A N -0.282 122.592 122.820 0.090 0.000 1.930 6 A HA -0.140 4.182 4.320 0.005 0.000 0.217 6 A C 2.129 179.767 177.584 0.089 0.000 1.175 6 A CA 1.895 53.982 52.037 0.083 0.000 0.627 6 A CB -0.424 18.606 19.000 0.049 0.000 0.815 6 A HN 0.545 nan 8.150 nan 0.000 0.443 7 K N -1.463 118.989 120.400 0.087 0.000 2.147 7 K HA -0.149 4.174 4.320 0.005 0.000 0.205 7 K C 1.757 178.398 176.600 0.069 0.000 1.049 7 K CA 1.507 57.827 56.287 0.055 0.000 0.936 7 K CB -0.305 32.226 32.500 0.053 0.000 0.722 7 K HN 0.428 nan 8.250 nan 0.000 0.446 8 F N 2.189 122.164 119.950 0.041 0.000 2.134 8 F HA -0.135 4.395 4.527 0.005 0.000 0.299 8 F C 1.709 177.562 175.800 0.089 0.000 1.097 8 F CA 1.650 59.728 58.000 0.131 0.000 1.264 8 F CB 0.041 39.119 39.000 0.130 0.000 1.001 8 F HN 0.112 nan 8.300 nan 0.000 0.479 9 E N 0.036 120.384 120.200 0.246 0.000 2.051 9 E HA -0.252 4.101 4.350 0.005 0.000 0.192 9 E C 2.322 178.909 176.600 -0.021 0.000 0.991 9 E CA 1.319 57.803 56.400 0.139 0.000 0.799 9 E CB -0.328 29.465 29.700 0.156 0.000 0.748 9 E HN 0.378 nan 8.360 nan 0.000 0.449 10 R N 0.982 121.462 120.500 -0.033 0.000 2.073 10 R HA -0.184 4.159 4.340 0.005 0.000 0.234 10 R C 2.152 178.353 176.300 -0.165 0.000 1.134 10 R CA 1.714 57.776 56.100 -0.064 0.000 0.952 10 R CB 0.033 30.305 30.300 -0.047 0.000 0.850 10 R HN 0.219 nan 8.270 nan 0.000 0.433 11 Q N -1.453 118.123 119.800 -0.373 0.000 2.245 11 Q HA -0.080 4.263 4.340 0.005 0.000 0.201 11 Q C 1.115 176.454 176.000 -1.101 0.000 0.955 11 Q CA 0.839 56.205 55.803 -0.727 0.000 0.870 11 Q CB 0.353 28.487 28.738 -1.007 0.000 0.945 11 Q HN 0.598 nan 8.270 nan 0.000 0.461 12 H N -1.707 117.026 119.070 -0.563 0.000 3.046 12 H HA 0.248 4.807 4.556 0.005 0.000 0.262 12 H C 0.189 175.352 175.328 -0.275 0.000 1.044 12 H CA 0.039 55.686 56.048 -0.668 0.000 1.209 12 H CB 0.828 29.960 29.762 -1.050 0.000 1.507 12 H HN 0.102 nan 8.280 nan 0.000 0.507 13 M N 1.424 121.010 119.600 -0.024 0.000 2.209 13 M HA 0.185 4.668 4.480 0.005 0.000 0.355 13 M C -0.377 175.996 176.300 0.121 0.000 1.171 13 M CA -0.194 55.151 55.300 0.076 0.000 1.069 13 M CB 1.504 34.161 32.600 0.096 0.000 1.622 13 M HN -0.032 nan 8.290 nan 0.000 0.459 14 D N 1.211 121.658 120.400 0.078 0.000 2.552 14 D HA 0.296 4.939 4.640 0.005 0.000 0.285 14 D C -0.006 176.366 176.300 0.121 0.000 1.206 14 D CA -0.058 53.984 54.000 0.070 0.000 0.826 14 D CB 0.671 41.496 40.800 0.043 0.000 1.179 14 D HN 0.421 nan 8.370 nan 0.000 0.508 15 S N -0.396 115.363 115.700 0.098 0.000 2.561 15 S HA -0.085 4.388 4.470 0.005 0.000 0.225 15 S C 1.881 176.539 174.600 0.097 0.000 0.977 15 S CA 0.575 58.838 58.200 0.104 0.000 0.926 15 S CB 0.072 63.319 63.200 0.079 0.000 0.769 15 S HN 0.522 nan 8.310 nan 0.000 0.533 16 S N 1.437 117.191 115.700 0.091 0.000 2.522 16 S HA 0.008 4.481 4.470 0.005 0.000 0.227 16 S C 0.846 175.483 174.600 0.062 0.000 0.986 16 S CA 0.328 58.565 58.200 0.062 0.000 0.929 16 S CB -0.443 62.782 63.200 0.040 0.000 0.769 16 S HN 0.527 nan 8.310 nan 0.000 0.529 17 T N -1.030 113.584 114.554 0.102 0.000 2.900 17 T HA 0.588 4.941 4.350 0.005 0.000 0.295 17 T C 0.754 175.436 174.700 -0.029 0.000 1.044 17 T CA -0.166 61.946 62.100 0.021 0.000 0.995 17 T CB 1.782 70.638 68.868 -0.020 0.000 1.072 17 T HN 0.120 nan 8.240 nan 0.000 0.473 18 S N 0.651 116.280 115.700 -0.118 0.000 2.461 18 S HA 0.523 4.996 4.470 0.005 0.000 0.228 18 S C 0.884 175.286 174.600 -0.331 0.000 1.005 18 S CA 0.137 58.263 58.200 -0.123 0.000 0.942 18 S CB -0.417 62.732 63.200 -0.085 0.000 0.776 18 S HN 1.683 nan 8.310 nan 0.000 0.514 19 A N -0.065 122.390 122.820 -0.609 0.000 2.549 19 A HA 0.698 5.021 4.320 0.005 0.000 0.291 19 A C -0.846 176.274 177.584 -0.773 0.000 1.034 19 A CA -0.533 50.994 52.037 -0.849 0.000 0.655 19 A CB -0.110 18.665 19.000 -0.374 0.000 1.299 19 A HN 1.068 nan 8.150 nan 0.000 0.427 20 A N 0.746 123.095 122.820 -0.784 0.000 2.491 20 A HA 0.516 4.839 4.320 0.005 0.000 0.261 20 A C 1.018 178.417 177.584 -0.309 0.000 1.101 20 A CA 0.530 52.151 52.037 -0.693 0.000 0.772 20 A CB -0.489 18.089 19.000 -0.704 0.000 1.043 20 A HN 1.884 nan 8.150 nan 0.000 0.501 21 S N 1.169 116.753 115.700 -0.193 0.000 2.540 21 S HA 0.328 4.801 4.470 0.005 0.000 0.218 21 S C 0.561 175.137 174.600 -0.039 0.000 0.977 21 S CA 0.282 58.422 58.200 -0.099 0.000 0.918 21 S CB -0.140 63.012 63.200 -0.080 0.000 0.806 21 S HN 1.109 nan 8.310 nan 0.000 0.496 22 S N 1.107 116.805 115.700 -0.004 0.000 2.569 22 S HA 0.486 4.958 4.470 0.005 0.000 0.280 22 S C 0.704 175.341 174.600 0.062 0.000 1.111 22 S CA -0.028 58.193 58.200 0.034 0.000 0.887 22 S CB 1.620 64.853 63.200 0.054 0.000 1.095 22 S HN 0.238 nan 8.310 nan 0.000 0.476 23 S N 2.187 117.918 115.700 0.053 0.000 2.561 23 S HA 0.063 4.536 4.470 0.005 0.000 0.225 23 S C 1.012 175.667 174.600 0.092 0.000 0.977 23 S CA 0.334 58.574 58.200 0.068 0.000 0.926 23 S CB -0.514 62.716 63.200 0.049 0.000 0.769 23 S HN 0.724 nan 8.310 nan 0.000 0.533 24 N N 0.031 118.782 118.700 0.085 0.000 2.280 24 N HA 0.086 4.829 4.740 0.005 0.000 0.192 24 N C 0.956 176.513 175.510 0.079 0.000 1.109 24 N CA 0.021 53.115 53.050 0.074 0.000 0.855 24 N CB -0.055 38.456 38.487 0.039 0.000 0.974 24 N HN 0.555 nan 8.380 nan 0.000 0.482 25 Y N 1.271 121.559 120.300 -0.019 0.000 2.114 25 Y HA -0.349 4.205 4.550 0.006 0.000 0.282 25 Y C 2.445 178.300 175.900 -0.075 0.000 1.165 25 Y CA 1.761 59.827 58.100 -0.056 0.000 1.148 25 Y CB -0.495 37.933 38.460 -0.053 0.000 0.972 25 Y HN 0.080 nan 8.280 nan 0.000 0.504 26 c N 0.753 119.406 118.600 0.089 0.000 2.429 26 c HA -0.171 4.402 4.570 0.005 0.000 0.277 26 c C 2.521 176.535 174.090 -0.128 0.000 1.262 26 c CA 1.254 57.558 56.329 -0.042 0.000 1.733 26 c CB -1.368 41.221 42.510 0.131 0.000 2.010 26 c HN 0.640 nan 8.230 nan 0.000 0.483 27 N N 0.781 119.495 118.700 0.024 0.000 2.104 27 N HA -0.142 4.601 4.740 0.005 0.000 0.190 27 N C 1.801 177.274 175.510 -0.062 0.000 1.024 27 N CA 1.378 54.469 53.050 0.068 0.000 0.853 27 N CB -0.468 38.072 38.487 0.089 0.000 1.008 27 N HN 0.674 nan 8.380 nan 0.000 0.424 28 Q N -0.371 119.343 119.800 -0.144 0.000 2.049 28 Q HA 0.072 4.415 4.340 0.005 0.000 0.198 28 Q C 1.973 177.802 176.000 -0.285 0.000 0.971 28 Q CA 0.878 56.567 55.803 -0.189 0.000 0.833 28 Q CB -0.022 28.596 28.738 -0.201 0.000 0.896 28 Q HN 0.294 nan 8.270 nan 0.000 0.434 29 M N -0.122 119.178 119.600 -0.499 0.000 2.175 29 M HA -0.069 4.414 4.480 0.005 0.000 0.264 29 M C 2.058 178.179 176.300 -0.298 0.000 1.063 29 M CA 1.165 56.110 55.300 -0.592 0.000 1.119 29 M CB -0.511 31.331 32.600 -1.264 0.000 1.377 29 M HN 0.316 nan 8.290 nan 0.000 0.415 30 M N -0.173 119.283 119.600 -0.241 0.000 2.213 30 M HA -0.178 4.304 4.480 0.005 0.000 0.263 30 M C 2.049 178.294 176.300 -0.091 0.000 1.062 30 M CA 1.459 56.654 55.300 -0.175 0.000 1.105 30 M CB -1.171 31.146 32.600 -0.473 0.000 1.385 30 M HN 0.281 nan 8.290 nan 0.000 0.417 31 K N 0.398 120.746 120.400 -0.087 0.000 2.044 31 K HA -0.082 4.241 4.320 0.005 0.000 0.204 31 K C 2.139 178.705 176.600 -0.056 0.000 1.049 31 K CA 1.525 57.787 56.287 -0.042 0.000 0.945 31 K CB 0.083 32.562 32.500 -0.035 0.000 0.724 31 K HN 0.315 nan 8.250 nan 0.000 0.440 32 S N 0.639 116.282 115.700 -0.095 0.000 2.400 32 S HA -0.086 4.387 4.470 0.005 0.000 0.232 32 S C 1.631 176.190 174.600 -0.070 0.000 1.025 32 S CA 0.668 58.813 58.200 -0.092 0.000 0.993 32 S CB -0.218 62.902 63.200 -0.133 0.000 0.808 32 S HN 0.236 nan 8.310 nan 0.000 0.478 33 R N 1.503 121.966 120.500 -0.062 0.000 2.334 33 R HA 0.254 4.597 4.340 0.005 0.000 0.220 33 R C -0.147 176.135 176.300 -0.030 0.000 0.917 33 R CA 0.038 56.120 56.100 -0.031 0.000 1.073 33 R CB -0.989 29.323 30.300 0.020 0.000 1.056 33 R HN 0.440 nan 8.270 nan 0.000 0.506 34 N N 0.644 119.329 118.700 -0.025 0.000 2.754 34 N HA -0.177 4.566 4.740 0.005 0.000 0.248 34 N C 0.269 175.776 175.510 -0.005 0.000 1.093 34 N CA 0.546 53.591 53.050 -0.008 0.000 0.699 34 N CB -1.530 36.953 38.487 -0.008 0.000 1.016 34 N HN 0.299 nan 8.380 nan 0.000 0.552 35 L N -0.457 120.760 121.223 -0.011 0.000 2.607 35 L HA 0.098 4.441 4.340 0.005 0.000 0.228 35 L C 1.624 178.526 176.870 0.054 0.000 1.123 35 L CA 1.145 55.978 54.840 -0.012 0.000 0.890 35 L CB 0.085 42.102 42.059 -0.070 0.000 1.103 35 L HN 0.293 nan 8.230 nan 0.000 0.468 36 T N -5.871 108.735 114.554 0.088 0.000 3.200 36 T HA 0.129 4.482 4.350 0.005 0.000 0.284 36 T C 1.366 176.200 174.700 0.223 0.000 1.009 36 T CA -0.441 61.766 62.100 0.179 0.000 0.907 36 T CB 0.383 69.361 68.868 0.184 0.000 1.120 36 T HN -0.004 nan 8.240 nan 0.000 0.534 37 K N 1.632 122.118 120.400 0.144 0.000 1.969 37 K HA -0.117 4.205 4.320 0.005 0.000 0.216 37 K C 1.295 178.021 176.600 0.209 0.000 1.048 37 K CA 2.063 58.437 56.287 0.146 0.000 0.948 37 K CB -0.107 32.435 32.500 0.070 0.000 0.726 37 K HN 0.330 nan 8.250 nan 0.000 0.442 38 D N -0.108 120.336 120.400 0.074 0.000 2.327 38 D HA -0.002 4.641 4.640 0.005 0.000 0.205 38 D C 0.629 176.666 176.300 -0.439 0.000 0.989 38 D CA 0.494 54.446 54.000 -0.080 0.000 0.873 38 D CB 0.516 41.268 40.800 -0.081 0.000 0.955 38 D HN 0.329 nan 8.370 nan 0.000 0.515 39 R N -1.434 118.943 120.500 -0.205 0.000 2.829 39 R HA 0.512 4.855 4.340 0.005 0.000 0.267 39 R C -1.383 175.005 176.300 0.147 0.000 1.051 39 R CA -0.771 55.181 56.100 -0.246 0.000 0.927 39 R CB 0.627 30.814 30.300 -0.189 0.000 1.292 39 R HN -0.206 nan 8.270 nan 0.000 0.445 40 c N 1.512 120.218 118.600 0.176 0.000 2.246 40 c HA 0.373 4.946 4.570 0.005 0.000 0.329 40 c C 0.185 174.379 174.090 0.174 0.000 1.221 40 c CA -0.468 55.995 56.329 0.223 0.000 1.697 40 c CB -0.100 42.492 42.510 0.136 0.000 2.312 40 c HN 0.691 nan 8.230 nan 0.000 0.509 41 K N 5.033 125.554 120.400 0.202 0.000 2.447 41 K HA 0.073 4.396 4.320 0.005 0.000 0.281 41 K C -1.342 175.389 176.600 0.218 0.000 1.031 41 K CA -0.699 55.668 56.287 0.134 0.000 1.019 41 K CB 0.856 33.389 32.500 0.055 0.000 0.918 41 K HN 0.361 nan 8.250 nan 0.000 0.476 42 P HA -0.095 nan 4.420 nan 0.000 0.216 42 P C -0.325 177.084 177.300 0.181 0.000 1.153 42 P CA 0.589 63.769 63.100 0.134 0.000 0.844 42 P CB 0.301 32.040 31.700 0.066 0.000 0.787 43 V N -0.669 119.319 119.914 0.123 0.000 2.841 43 V HA 0.546 4.669 4.120 0.005 0.000 0.310 43 V C -0.834 175.258 176.094 -0.003 0.000 1.090 43 V CA -0.577 61.775 62.300 0.087 0.000 0.930 43 V CB 2.035 33.896 31.823 0.064 0.000 1.014 43 V HN -0.010 nan 8.190 nan 0.000 0.425 44 N N 0.861 119.512 118.700 -0.083 0.000 2.431 44 N HA 0.563 5.306 4.740 0.005 0.000 0.275 44 N C -1.301 173.988 175.510 -0.368 0.000 1.091 44 N CA -0.261 52.636 53.050 -0.255 0.000 0.922 44 N CB 2.377 40.620 38.487 -0.406 0.000 1.666 44 N HN 0.638 nan 8.380 nan 0.000 0.484 45 T N 2.421 116.659 114.554 -0.526 0.000 2.829 45 T HA 0.540 4.893 4.350 0.005 0.000 0.280 45 T C -1.000 173.277 174.700 -0.705 0.000 0.999 45 T CA -0.175 61.567 62.100 -0.597 0.000 0.983 45 T CB 0.309 68.585 68.868 -0.986 0.000 0.968 45 T HN 0.245 nan 8.240 nan 0.000 0.446 46 F N 1.564 121.367 119.950 -0.245 0.000 2.443 46 F HA 0.583 5.112 4.527 0.004 0.000 0.335 46 F C 0.054 175.625 175.800 -0.382 0.000 1.104 46 F CA -0.950 56.893 58.000 -0.262 0.000 1.013 46 F CB 1.462 40.374 39.000 -0.147 0.000 1.136 46 F HN 0.170 nan 8.300 nan 0.000 0.470 47 V N 3.312 123.135 119.914 -0.153 0.000 2.398 47 V HA 0.249 4.372 4.120 0.005 0.000 0.286 47 V C -0.242 175.714 176.094 -0.230 0.000 1.026 47 V CA -0.823 61.395 62.300 -0.137 0.000 0.868 47 V CB 1.111 32.969 31.823 0.058 0.000 0.982 47 V HN 0.637 nan 8.190 nan 0.000 0.443 48 H N 4.212 123.334 119.070 0.086 0.000 2.508 48 H HA 0.511 5.070 4.556 0.005 0.000 0.224 48 H C -0.342 175.017 175.328 0.051 0.000 1.723 48 H CA -0.228 55.854 56.048 0.057 0.000 1.251 48 H CB 0.464 30.230 29.762 0.006 0.000 1.627 48 H HN 0.635 nan 8.280 nan 0.000 0.543 49 E N 0.725 121.000 120.200 0.126 0.000 2.446 49 E HA 0.205 4.558 4.350 0.005 0.000 0.276 49 E C -0.061 176.594 176.600 0.091 0.000 0.969 49 E CA -0.770 55.691 56.400 0.102 0.000 0.800 49 E CB 1.957 31.712 29.700 0.093 0.000 1.341 49 E HN 0.382 nan 8.360 nan 0.000 0.460 50 S N 0.087 115.833 115.700 0.075 0.000 2.584 50 S HA 0.049 4.521 4.470 0.005 0.000 0.270 50 S C 1.181 175.827 174.600 0.077 0.000 1.346 50 S CA -0.499 57.742 58.200 0.069 0.000 1.018 50 S CB 0.606 63.838 63.200 0.053 0.000 0.899 50 S HN 0.527 nan 8.310 nan 0.000 0.542 51 L N 2.369 123.638 121.223 0.076 0.000 2.046 51 L HA 0.048 4.390 4.340 0.005 0.000 0.208 51 L C 2.621 179.527 176.870 0.060 0.000 1.077 51 L CA 2.420 57.312 54.840 0.086 0.000 0.747 51 L CB -1.643 40.464 42.059 0.080 0.000 0.896 51 L HN 0.958 nan 8.230 nan 0.000 0.432 52 A N -0.846 122.001 122.820 0.044 0.000 1.908 52 A HA -0.244 4.079 4.320 0.005 0.000 0.218 52 A C 1.998 179.597 177.584 0.024 0.000 1.181 52 A CA 2.011 54.065 52.037 0.027 0.000 0.627 52 A CB -0.875 18.139 19.000 0.024 0.000 0.818 52 A HN 0.533 nan 8.150 nan 0.000 0.445 53 D N -0.651 119.771 120.400 0.037 0.000 2.178 53 D HA -0.056 4.586 4.640 0.005 0.000 0.202 53 D C 1.972 178.291 176.300 0.031 0.000 0.974 53 D CA 1.115 55.136 54.000 0.035 0.000 0.841 53 D CB -0.175 40.654 40.800 0.048 0.000 0.953 53 D HN 0.232 nan 8.370 nan 0.000 0.478 54 V N 0.553 120.498 119.914 0.053 0.000 2.379 54 V HA -0.189 3.934 4.120 0.005 0.000 0.245 54 V C 2.355 178.439 176.094 -0.018 0.000 1.044 54 V CA 1.313 63.649 62.300 0.061 0.000 1.036 54 V CB -0.408 31.510 31.823 0.158 0.000 0.664 54 V HN 0.170 nan 8.190 nan 0.000 0.453 55 Q N 0.044 119.827 119.800 -0.029 0.000 2.124 55 Q HA -0.168 4.175 4.340 0.005 0.000 0.202 55 Q C 2.339 178.275 176.000 -0.107 0.000 0.977 55 Q CA 1.666 57.414 55.803 -0.092 0.000 0.850 55 Q CB -0.403 28.301 28.738 -0.057 0.000 0.901 55 Q HN 0.668 nan 8.270 nan 0.000 0.429 56 A N 0.290 123.070 122.820 -0.067 0.000 2.125 56 A HA -0.109 4.214 4.320 0.005 0.000 0.219 56 A C 2.198 179.707 177.584 -0.124 0.000 1.156 56 A CA 0.898 52.891 52.037 -0.073 0.000 0.671 56 A CB -0.420 18.562 19.000 -0.030 0.000 0.794 56 A HN 0.216 nan 8.150 nan 0.000 0.459 57 V N -0.928 118.907 119.914 -0.132 0.000 2.594 57 V HA -0.299 3.824 4.120 0.005 0.000 0.253 57 V C 2.278 178.223 176.094 -0.249 0.000 1.069 57 V CA 1.789 63.992 62.300 -0.162 0.000 1.082 57 V CB -1.082 30.681 31.823 -0.100 0.000 0.680 57 V HN 0.719 nan 8.190 nan 0.000 0.469 58 c N -0.101 118.295 118.600 -0.340 0.000 2.466 58 c HA -0.025 4.548 4.570 0.005 0.000 0.283 58 c C 2.352 176.015 174.090 -0.711 0.000 1.472 58 c CA 0.938 56.874 56.329 -0.655 0.000 1.765 58 c CB -1.446 40.746 42.510 -0.529 0.000 1.724 58 c HN 0.554 nan 8.230 nan 0.000 0.560 59 S N -0.542 114.943 115.700 -0.358 0.000 2.593 59 S HA 0.109 4.582 4.470 0.005 0.000 0.236 59 S C 0.804 175.331 174.600 -0.122 0.000 0.991 59 S CA -0.153 57.931 58.200 -0.192 0.000 0.963 59 S CB 0.223 63.370 63.200 -0.087 0.000 0.865 59 S HN 0.696 nan 8.310 nan 0.000 0.488 60 Q N 1.124 120.801 119.800 -0.204 0.000 2.963 60 Q HA 0.356 4.699 4.340 0.005 0.000 0.196 60 Q C -0.013 175.942 176.000 -0.076 0.000 1.137 60 Q CA -0.702 54.829 55.803 -0.453 0.000 0.567 60 Q CB 0.097 28.262 28.738 -0.955 0.000 4.889 60 Q HN -0.080 nan 8.270 nan 0.000 0.337 61 K N 2.193 122.502 120.400 -0.153 0.000 2.378 61 K HA 0.019 4.342 4.320 0.005 0.000 0.288 61 K C -0.575 176.039 176.600 0.023 0.000 1.057 61 K CA 0.278 56.626 56.287 0.100 0.000 0.971 61 K CB -0.096 32.490 32.500 0.144 0.000 0.975 61 K HN 0.400 nan 8.250 nan 0.000 0.475 62 N N 4.078 122.755 118.700 -0.038 0.000 2.442 62 N HA 0.189 4.932 4.740 0.005 0.000 0.265 62 N C -0.692 174.653 175.510 -0.276 0.000 1.138 62 N CA -0.404 52.409 53.050 -0.396 0.000 0.956 62 N CB 0.543 38.874 38.487 -0.259 0.000 1.067 62 N HN 0.356 nan 8.380 nan 0.000 0.474 63 V N 0.484 120.195 119.914 -0.338 0.000 3.141 63 V HA 0.832 4.955 4.120 0.005 0.000 0.312 63 V C -0.057 175.916 176.094 -0.201 0.000 1.157 63 V CA -1.225 60.953 62.300 -0.204 0.000 1.041 63 V CB 0.956 32.689 31.823 -0.150 0.000 1.071 63 V HN 0.666 nan 8.190 nan 0.000 0.441 64 A N 0.206 122.946 122.820 -0.132 0.000 2.371 64 A HA 0.605 4.928 4.320 0.005 0.000 0.257 64 A C 0.316 177.838 177.584 -0.104 0.000 1.089 64 A CA -0.174 51.798 52.037 -0.109 0.000 0.794 64 A CB 0.001 18.956 19.000 -0.074 0.000 1.029 64 A HN 1.142 nan 8.150 nan 0.000 0.488 65 c N 1.295 119.840 118.600 -0.092 0.000 2.520 65 c HA 0.253 4.825 4.570 0.005 0.000 0.376 65 c C 2.002 176.059 174.090 -0.054 0.000 1.268 65 c CA -0.548 55.734 56.329 -0.078 0.000 2.414 65 c CB 0.499 42.970 42.510 -0.064 0.000 2.521 65 c HN 1.054 nan 8.230 nan 0.000 0.618 66 K N 1.462 121.835 120.400 -0.045 0.000 2.160 66 K HA -0.192 4.131 4.320 0.005 0.000 0.206 66 K C 1.406 177.994 176.600 -0.020 0.000 1.047 66 K CA 2.059 58.328 56.287 -0.028 0.000 0.930 66 K CB -0.194 32.295 32.500 -0.017 0.000 0.720 66 K HN 0.799 nan 8.250 nan 0.000 0.450 67 N N -0.751 117.938 118.700 -0.019 0.000 2.461 67 N HA -0.012 4.731 4.740 0.005 0.000 0.188 67 N C 0.966 176.466 175.510 -0.016 0.000 1.134 67 N CA 0.984 54.026 53.050 -0.013 0.000 0.878 67 N CB 0.523 39.006 38.487 -0.008 0.000 0.972 67 N HN 0.214 nan 8.380 nan 0.000 0.456 68 G N -1.474 107.311 108.800 -0.024 0.000 2.241 68 G HA2 -0.295 3.668 3.960 0.005 0.000 0.244 68 G HA3 -0.295 3.668 3.960 0.005 0.000 0.244 68 G C -0.092 174.791 174.900 -0.029 0.000 0.998 68 G CA 0.029 45.114 45.100 -0.025 0.000 0.621 68 G HN 0.394 nan 8.290 nan 0.000 0.519 69 Q N 0.762 120.545 119.800 -0.028 0.000 2.421 69 Q HA 0.448 4.791 4.340 0.005 0.000 0.255 69 Q C 1.540 177.511 176.000 -0.048 0.000 1.013 69 Q CA 1.082 56.868 55.803 -0.028 0.000 0.895 69 Q CB 0.937 29.662 28.738 -0.021 0.000 1.271 69 Q HN 0.642 nan 8.270 nan 0.000 0.460 70 T N -2.032 112.495 114.554 -0.045 0.000 3.214 70 T HA 0.087 4.439 4.350 0.005 0.000 0.264 70 T C 0.403 175.041 174.700 -0.103 0.000 1.012 70 T CA -0.383 61.670 62.100 -0.078 0.000 0.901 70 T CB -0.162 68.671 68.868 -0.059 0.000 1.070 70 T HN 0.497 nan 8.240 nan 0.000 0.561 71 N N 0.442 119.106 118.700 -0.060 0.000 2.376 71 N HA 0.171 4.914 4.740 0.005 0.000 0.249 71 N C -0.466 175.001 175.510 -0.073 0.000 1.140 71 N CA -0.480 52.578 53.050 0.013 0.000 0.870 71 N CB -0.745 37.822 38.487 0.133 0.000 1.124 71 N HN 0.279 nan 8.380 nan 0.000 0.505 72 c N 0.540 118.971 118.600 -0.282 0.000 2.365 72 c HA 0.586 5.159 4.570 0.005 0.000 0.349 72 c C -0.696 173.045 174.090 -0.581 0.000 1.191 72 c CA -0.340 55.833 56.329 -0.260 0.000 2.114 72 c CB -0.248 42.148 42.510 -0.190 0.000 2.367 72 c HN 0.433 nan 8.230 nan 0.000 0.530 73 Y N 0.748 120.972 120.300 -0.126 0.000 2.457 73 Y HA 0.463 5.016 4.550 0.005 0.000 0.343 73 Y C -0.084 175.728 175.900 -0.146 0.000 0.994 73 Y CA -0.448 57.577 58.100 -0.126 0.000 1.031 73 Y CB 1.215 39.593 38.460 -0.136 0.000 1.246 73 Y HN 0.617 nan 8.280 nan 0.000 0.449 74 Q N 2.275 122.059 119.800 -0.026 0.000 2.293 74 Q HA 0.509 4.852 4.340 0.005 0.000 0.261 74 Q C -0.545 175.428 176.000 -0.045 0.000 0.960 74 Q CA -0.849 54.928 55.803 -0.042 0.000 0.882 74 Q CB 1.238 29.942 28.738 -0.057 0.000 1.275 74 Q HN 0.792 nan 8.270 nan 0.000 0.445 75 S N 3.308 119.011 115.700 0.006 0.000 2.560 75 S HA 0.024 4.497 4.470 0.005 0.000 0.284 75 S C 0.434 175.138 174.600 0.172 0.000 1.327 75 S CA -0.328 57.880 58.200 0.013 0.000 1.055 75 S CB 0.345 63.587 63.200 0.070 0.000 0.868 75 S HN 0.666 nan 8.310 nan 0.000 0.506 76 Y N 2.272 122.660 120.300 0.146 0.000 2.242 76 Y HA 0.013 4.566 4.550 0.005 0.000 0.291 76 Y C 1.905 177.947 175.900 0.238 0.000 1.137 76 Y CA 0.681 58.868 58.100 0.146 0.000 1.181 76 Y CB -1.011 37.502 38.460 0.088 0.000 0.989 76 Y HN 0.893 nan 8.280 nan 0.000 0.527 77 S N -1.038 114.850 115.700 0.314 0.000 2.739 77 S HA 0.534 5.007 4.470 0.005 0.000 0.306 77 S C 0.121 174.672 174.600 -0.083 0.000 1.115 77 S CA -0.514 57.776 58.200 0.150 0.000 0.985 77 S CB 1.700 64.959 63.200 0.097 0.000 1.133 77 S HN 0.216 nan 8.310 nan 0.000 0.541 78 T N -0.740 113.645 114.554 -0.282 0.000 2.882 78 T HA 0.634 4.987 4.350 0.005 0.000 0.287 78 T C -0.110 174.526 174.700 -0.106 0.000 1.014 78 T CA -0.679 61.204 62.100 -0.361 0.000 1.049 78 T CB 0.120 68.793 68.868 -0.325 0.000 1.001 78 T HN 0.667 nan 8.240 nan 0.000 0.525 79 M N 1.337 120.909 119.600 -0.047 0.000 2.619 79 M HA 0.408 4.891 4.480 0.005 0.000 0.297 79 M C -0.010 176.321 176.300 0.053 0.000 1.229 79 M CA -0.948 54.368 55.300 0.027 0.000 0.860 79 M CB 2.649 35.289 32.600 0.066 0.000 1.741 79 M HN 0.759 nan 8.290 nan 0.000 0.462 80 S N 2.215 117.967 115.700 0.087 0.000 2.474 80 S HA 0.598 5.071 4.470 0.005 0.000 0.276 80 S C -0.807 173.919 174.600 0.211 0.000 1.227 80 S CA -0.600 57.675 58.200 0.125 0.000 1.050 80 S CB -0.305 62.969 63.200 0.124 0.000 0.939 80 S HN 0.469 nan 8.310 nan 0.000 0.490 81 I N 2.001 122.685 120.570 0.188 0.000 3.074 81 I HA 0.754 4.927 4.170 0.005 0.000 0.310 81 I C -0.754 175.463 176.117 0.167 0.000 1.153 81 I CA -0.517 60.874 61.300 0.152 0.000 0.993 81 I CB 2.250 40.305 38.000 0.092 0.000 1.237 81 I HN 0.370 nan 8.210 nan 0.000 0.443 82 T N 2.085 116.723 114.554 0.140 0.000 2.881 82 T HA 0.390 4.743 4.350 0.005 0.000 0.291 82 T C -1.280 173.503 174.700 0.137 0.000 0.990 82 T CA -0.220 61.978 62.100 0.163 0.000 0.976 82 T CB 0.972 69.969 68.868 0.214 0.000 0.970 82 T HN 0.846 nan 8.240 nan 0.000 0.438 83 D N 1.551 122.010 120.400 0.098 0.000 2.225 83 D HA 0.421 5.064 4.640 0.005 0.000 0.248 83 D C -0.715 175.658 176.300 0.121 0.000 1.096 83 D CA -0.314 53.725 54.000 0.065 0.000 0.863 83 D CB 0.584 41.420 40.800 0.060 0.000 1.156 83 D HN 0.478 nan 8.370 nan 0.000 0.450 84 c N 5.005 123.665 118.600 0.100 0.000 2.319 84 c HA 0.641 5.214 4.570 0.005 0.000 0.323 84 c C -0.254 173.960 174.090 0.206 0.000 1.277 84 c CA -0.809 55.608 56.329 0.146 0.000 1.517 84 c CB 0.115 42.644 42.510 0.032 0.000 2.206 84 c HN 0.570 nan 8.230 nan 0.000 0.486 85 R N 1.961 122.658 120.500 0.329 0.000 2.621 85 R HA 0.369 4.712 4.340 0.005 0.000 0.284 85 R C -0.778 175.660 176.300 0.231 0.000 0.998 85 R CA -0.610 55.661 56.100 0.285 0.000 0.895 85 R CB 2.034 32.417 30.300 0.139 0.000 1.195 85 R HN 0.734 nan 8.270 nan 0.000 0.450 86 E N 1.784 122.003 120.200 0.032 0.000 2.413 86 E HA 0.009 4.362 4.350 0.005 0.000 0.263 86 E C 0.210 176.740 176.600 -0.117 0.000 1.015 86 E CA 0.400 56.627 56.400 -0.289 0.000 0.916 86 E CB 0.881 30.422 29.700 -0.266 0.000 0.947 86 E HN 0.498 nan 8.360 nan 0.000 0.440 87 T N -0.494 113.979 114.554 -0.135 0.000 2.847 87 T HA 0.249 4.602 4.350 0.005 0.000 0.279 87 T C 1.378 176.042 174.700 -0.059 0.000 0.984 87 T CA -0.422 61.642 62.100 -0.061 0.000 0.988 87 T CB 1.418 70.260 68.868 -0.044 0.000 1.040 87 T HN 0.491 nan 8.240 nan 0.000 0.528 88 G N 0.437 109.217 108.800 -0.032 0.000 2.442 88 G HA2 -0.147 3.816 3.960 0.005 0.000 0.219 88 G HA3 -0.147 3.816 3.960 0.005 0.000 0.219 88 G C 1.146 176.026 174.900 -0.032 0.000 1.141 88 G CA 0.665 45.750 45.100 -0.026 0.000 0.763 88 G HN 0.821 nan 8.290 nan 0.000 0.554 89 S N -0.077 115.601 115.700 -0.036 0.000 2.677 89 S HA 0.408 4.881 4.470 0.005 0.000 0.246 89 S C 0.429 174.996 174.600 -0.054 0.000 1.005 89 S CA -0.190 57.988 58.200 -0.036 0.000 1.062 89 S CB 0.419 63.603 63.200 -0.027 0.000 0.778 89 S HN 0.223 nan 8.310 nan 0.000 0.461 90 S N 1.781 117.436 115.700 -0.075 0.000 2.442 90 S HA 0.546 5.019 4.470 0.005 0.000 0.297 90 S C -0.687 173.878 174.600 -0.058 0.000 1.131 90 S CA -0.595 57.543 58.200 -0.103 0.000 1.092 90 S CB 0.573 63.649 63.200 -0.206 0.000 0.998 90 S HN 0.414 nan 8.310 nan 0.000 0.478 91 K N 3.618 123.997 120.400 -0.035 0.000 2.565 91 K HA 0.194 4.517 4.320 0.005 0.000 0.249 91 K C -1.495 175.130 176.600 0.041 0.000 0.958 91 K CA -0.699 55.596 56.287 0.014 0.000 0.806 91 K CB 1.374 33.883 32.500 0.015 0.000 1.194 91 K HN 0.754 nan 8.250 nan 0.000 0.434 92 Y N 5.184 125.466 120.300 -0.029 0.000 2.712 92 Y HA 0.025 4.574 4.550 -0.001 0.000 0.333 92 Y C -1.492 174.402 175.900 -0.010 0.000 1.225 92 Y CA -0.481 57.611 58.100 -0.014 0.000 1.499 92 Y CB 0.799 39.255 38.460 -0.005 0.000 1.288 92 Y HN 0.494 nan 8.280 nan 0.000 0.575 93 P HA 0.146 nan 4.420 nan 0.000 0.258 93 P C -1.125 175.924 177.300 -0.419 0.000 1.416 93 P CA 0.286 62.707 63.100 -1.132 0.000 0.927 93 P CB -0.033 30.991 31.700 -1.126 0.000 1.444 94 N N -0.004 118.574 118.700 -0.203 0.000 3.229 94 N HA 0.130 4.873 4.740 0.005 0.000 0.275 94 N C -0.508 174.955 175.510 -0.079 0.000 1.225 94 N CA -0.265 52.715 53.050 -0.117 0.000 1.119 94 N CB -0.295 38.142 38.487 -0.083 0.000 1.392 94 N HN 0.090 nan 8.380 nan 0.000 0.520 95 c N 1.397 119.962 118.600 -0.058 0.000 2.653 95 c HA 0.579 5.152 4.570 0.005 0.000 0.421 95 c C 0.939 174.973 174.090 -0.093 0.000 1.334 95 c CA -0.692 55.596 56.329 -0.068 0.000 1.885 95 c CB -1.066 41.499 42.510 0.092 0.000 2.645 95 c HN 0.570 nan 8.230 nan 0.000 0.601 96 A N 3.096 125.751 122.820 -0.275 0.000 2.398 96 A HA 0.796 5.119 4.320 0.005 0.000 0.301 96 A C -1.441 175.923 177.584 -0.367 0.000 1.041 96 A CA -0.365 51.572 52.037 -0.168 0.000 0.711 96 A CB 0.749 19.689 19.000 -0.100 0.000 1.240 96 A HN 0.798 nan 8.150 nan 0.000 0.420 97 Y N 0.649 120.965 120.300 0.028 0.000 2.499 97 Y HA 0.541 5.094 4.550 0.004 0.000 0.347 97 Y C 0.278 176.207 175.900 0.048 0.000 0.987 97 Y CA -0.597 57.528 58.100 0.042 0.000 1.044 97 Y CB 2.293 40.786 38.460 0.056 0.000 1.245 97 Y HN 0.710 nan 8.280 nan 0.000 0.461 98 K N 1.203 121.725 120.400 0.203 0.000 2.172 98 K HA 0.448 4.770 4.320 0.005 0.000 0.276 98 K C -1.008 175.698 176.600 0.176 0.000 1.013 98 K CA -0.280 56.094 56.287 0.145 0.000 0.913 98 K CB 0.783 33.343 32.500 0.100 0.000 1.055 98 K HN 0.688 nan 8.250 nan 0.000 0.461 99 T N 3.078 117.721 114.554 0.148 0.000 2.749 99 T HA 0.261 4.614 4.350 0.005 0.000 0.287 99 T C -0.998 173.762 174.700 0.101 0.000 0.970 99 T CA -0.427 61.766 62.100 0.155 0.000 0.980 99 T CB 1.290 70.258 68.868 0.168 0.000 0.924 99 T HN 0.546 nan 8.240 nan 0.000 0.456 100 T N 3.603 118.214 114.554 0.095 0.000 2.864 100 T HA 0.360 4.713 4.350 0.005 0.000 0.299 100 T C -0.404 174.325 174.700 0.048 0.000 1.011 100 T CA -0.766 61.370 62.100 0.062 0.000 0.975 100 T CB 1.544 70.449 68.868 0.062 0.000 0.962 100 T HN 0.460 nan 8.240 nan 0.000 0.448 101 Q N 2.510 122.319 119.800 0.015 0.000 2.261 101 Q HA 0.737 5.079 4.340 0.005 0.000 0.252 101 Q C -0.822 175.186 176.000 0.013 0.000 0.915 101 Q CA -0.235 55.565 55.803 -0.005 0.000 0.915 101 Q CB 0.879 29.578 28.738 -0.066 0.000 1.204 101 Q HN 0.906 nan 8.270 nan 0.000 0.421 102 A N 3.843 126.681 122.820 0.030 0.000 2.599 102 A HA 0.600 4.922 4.320 0.005 0.000 0.290 102 A C -1.542 176.064 177.584 0.037 0.000 1.101 102 A CA -0.927 51.129 52.037 0.031 0.000 0.674 102 A CB 1.419 20.446 19.000 0.045 0.000 1.277 102 A HN 0.793 nan 8.150 nan 0.000 0.419 103 N N 0.432 119.145 118.700 0.022 0.000 2.518 103 N HA 0.592 5.335 4.740 0.005 0.000 0.254 103 N C -0.378 175.124 175.510 -0.013 0.000 0.979 103 N CA 0.078 53.132 53.050 0.006 0.000 0.930 103 N CB 1.697 40.178 38.487 -0.011 0.000 1.152 103 N HN 1.002 nan 8.380 nan 0.000 0.505 104 K N 0.832 121.224 120.400 -0.014 0.000 2.522 104 K HA 0.418 4.741 4.320 0.005 0.000 0.275 104 K C -0.842 175.716 176.600 -0.071 0.000 1.006 104 K CA -0.710 55.563 56.287 -0.023 0.000 0.890 104 K CB 1.045 33.592 32.500 0.077 0.000 1.475 104 K HN 0.484 nan 8.250 nan 0.000 0.441 105 H N 0.324 119.429 119.070 0.059 0.000 2.562 105 H HA 0.473 5.032 4.556 0.005 0.000 0.352 105 H C 0.229 175.575 175.328 0.031 0.000 1.125 105 H CA 0.224 56.299 56.048 0.045 0.000 1.379 105 H CB 1.048 30.829 29.762 0.032 0.000 1.464 105 H HN 0.711 nan 8.280 nan 0.000 0.563 106 I N -0.152 120.487 120.570 0.115 0.000 2.607 106 I HA 0.499 4.672 4.170 0.005 0.000 0.305 106 I C -0.657 175.384 176.117 -0.127 0.000 0.995 106 I CA -1.007 60.286 61.300 -0.011 0.000 1.148 106 I CB 1.507 39.544 38.000 0.061 0.000 1.323 106 I HN 0.261 nan 8.210 nan 0.000 0.461 107 I N 5.546 125.910 120.570 -0.344 0.000 2.418 107 I HA 0.503 4.676 4.170 0.005 0.000 0.287 107 I C -0.340 175.532 176.117 -0.408 0.000 1.008 107 I CA -0.608 60.520 61.300 -0.287 0.000 1.104 107 I CB 1.925 39.786 38.000 -0.232 0.000 1.264 107 I HN 0.570 nan 8.210 nan 0.000 0.438 108 V N 2.702 122.475 119.914 -0.234 0.000 3.001 108 V HA 0.964 5.087 4.120 0.005 0.000 0.314 108 V C -0.168 175.857 176.094 -0.116 0.000 1.099 108 V CA -0.941 61.236 62.300 -0.206 0.000 0.989 108 V CB 1.727 33.442 31.823 -0.181 0.000 1.040 108 V HN 0.725 nan 8.190 nan 0.000 0.434 109 A N 1.471 124.222 122.820 -0.115 0.000 2.290 109 A HA 0.765 5.087 4.320 0.005 0.000 0.310 109 A C -0.104 177.371 177.584 -0.181 0.000 1.202 109 A CA -0.319 51.666 52.037 -0.087 0.000 0.837 109 A CB 0.332 19.295 19.000 -0.061 0.000 1.139 109 A HN 1.150 nan 8.150 nan 0.000 0.509 110 c N 1.469 119.941 118.600 -0.214 0.000 2.493 110 c HA 0.889 5.462 4.570 0.005 0.000 0.326 110 c C 0.089 173.809 174.090 -0.616 0.000 1.200 110 c CA -0.481 55.489 56.329 -0.598 0.000 1.739 110 c CB 0.907 42.728 42.510 -1.149 0.000 2.300 110 c HN 0.967 nan 8.230 nan 0.000 0.500 111 E N -0.043 119.810 120.200 -0.578 0.000 2.416 111 E HA 0.563 4.916 4.350 0.005 0.000 0.280 111 E C -0.242 176.363 176.600 0.008 0.000 1.055 111 E CA -0.180 56.138 56.400 -0.137 0.000 0.825 111 E CB 2.145 31.827 29.700 -0.030 0.000 1.312 111 E HN 1.323 nan 8.360 nan 0.000 0.452 112 G N 1.571 110.487 108.800 0.193 0.000 2.627 112 G HA2 -0.162 3.801 3.960 0.005 0.000 0.214 112 G HA3 -0.162 3.801 3.960 0.005 0.000 0.214 112 G C -1.041 173.957 174.900 0.165 0.000 1.331 112 G CA -0.462 44.719 45.100 0.135 0.000 0.891 112 G HN 0.441 nan 8.290 nan 0.000 0.539 113 N N 1.377 120.126 118.700 0.082 0.000 2.558 113 N HA 0.572 5.314 4.740 0.005 0.000 0.285 113 N C -1.914 173.617 175.510 0.035 0.000 1.112 113 N CA -0.814 52.270 53.050 0.056 0.000 0.857 113 N CB 1.284 39.788 38.487 0.029 0.000 1.376 113 N HN 0.733 nan 8.380 nan 0.000 0.526 114 P HA 0.139 nan 4.420 nan 0.000 0.272 114 P C -0.863 176.492 177.300 0.091 0.000 1.230 114 P CA -0.141 62.987 63.100 0.047 0.000 0.788 114 P CB 0.591 32.304 31.700 0.022 0.000 0.949 115 Y N 2.103 122.356 120.300 -0.077 0.000 2.539 115 Y HA 0.356 4.909 4.550 0.005 0.000 0.352 115 Y C 0.188 176.005 175.900 -0.139 0.000 1.004 115 Y CA -0.359 57.680 58.100 -0.103 0.000 1.278 115 Y CB -0.114 38.274 38.460 -0.120 0.000 1.136 115 Y HN 0.254 nan 8.280 nan 0.000 0.528 116 V N 4.039 123.801 119.914 -0.253 0.000 3.141 116 V HA 0.762 4.885 4.120 0.005 0.000 0.312 116 V C -2.923 172.900 176.094 -0.451 0.000 1.157 116 V CA -3.363 58.752 62.300 -0.307 0.000 1.041 116 V CB 1.955 33.669 31.823 -0.182 0.000 1.071 116 V HN 0.469 nan 8.190 nan 0.000 0.441 117 P HA 0.284 nan 4.420 nan 0.000 0.271 117 P C 0.462 177.329 177.300 -0.721 0.000 1.220 117 P CA 0.284 62.897 63.100 -0.812 0.000 0.768 117 P CB 1.066 31.930 31.700 -1.393 0.000 0.848 118 V N 0.225 119.894 119.914 -0.408 0.000 3.548 118 V HA 0.728 4.851 4.120 0.005 0.000 0.279 118 V C 0.290 176.475 176.094 0.152 0.000 1.446 118 V CA 0.307 62.558 62.300 -0.082 0.000 1.023 118 V CB -0.207 31.584 31.823 -0.054 0.000 0.820 118 V HN 0.530 nan 8.190 nan 0.000 0.438 119 A N -0.058 122.850 122.820 0.147 0.000 2.604 119 A HA 0.763 5.086 4.320 0.005 0.000 0.295 119 A C -1.791 175.963 177.584 0.282 0.000 1.067 119 A CA -0.426 51.785 52.037 0.290 0.000 0.683 119 A CB 1.596 20.671 19.000 0.125 0.000 1.281 119 A HN 0.400 nan 8.150 nan 0.000 0.407 120 F N 1.556 121.530 119.950 0.040 0.000 2.361 120 F HA 0.436 4.966 4.527 0.005 0.000 0.364 120 F C 0.702 176.452 175.800 -0.083 0.000 1.120 120 F CA -0.229 57.691 58.000 -0.133 0.000 1.102 120 F CB 1.380 39.946 39.000 -0.722 0.000 1.183 120 F HN 0.797 nan 8.300 nan 0.000 0.476 121 D N 3.581 123.757 120.400 -0.374 0.000 2.149 121 D HA 0.350 4.992 4.640 0.005 0.000 0.206 121 D C 0.011 176.215 176.300 -0.161 0.000 0.967 121 D CA 1.392 55.275 54.000 -0.195 0.000 0.848 121 D CB 0.428 41.114 40.800 -0.190 0.000 0.998 121 D HN 0.617 nan 8.370 nan 0.000 0.474 122 A N -1.364 121.222 122.820 -0.389 0.000 2.456 122 A HA 0.564 4.887 4.320 0.005 0.000 0.294 122 A C -1.334 176.142 177.584 -0.180 0.000 1.057 122 A CA -0.177 51.793 52.037 -0.112 0.000 0.623 122 A CB 0.521 19.487 19.000 -0.057 0.000 1.338 122 A HN 0.204 nan 8.150 nan 0.000 0.464 123 S N -0.917 114.825 115.700 0.070 0.000 2.599 123 S HA 0.922 5.395 4.470 0.005 0.000 0.294 123 S C -0.288 174.367 174.600 0.092 0.000 1.094 123 S CA 0.032 58.298 58.200 0.110 0.000 0.931 123 S CB 1.239 64.581 63.200 0.238 0.000 1.093 123 S HN 2.301 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.986 119.914 0.120 0.000 2.409 124 V HA 0.000 4.123 4.120 0.005 0.000 0.244 124 V CA 0.000 62.375 62.300 0.124 0.000 1.235 124 V CB 0.000 31.873 31.823 0.084 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556