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 1rbb_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF 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 0.000 176.614 176.600 0.024 0.000 0.988 1 K CA 0.000 56.298 56.287 0.019 0.000 0.838 1 K CB 0.000 32.510 32.500 0.017 0.000 1.064 2 E N 2.606 122.821 120.200 0.025 0.000 2.900 2 E HA -0.089 4.261 4.350 0.000 0.000 0.259 2 E C -0.173 176.451 176.600 0.040 0.000 0.918 2 E CA 1.148 57.568 56.400 0.033 0.000 0.960 2 E CB 0.480 30.202 29.700 0.036 0.000 0.908 2 E HN 0.552 nan 8.360 nan 0.000 0.511 3 T N 1.180 115.761 114.554 0.044 0.000 2.860 3 T HA 0.293 4.643 4.350 0.000 0.000 0.299 3 T C 1.326 176.066 174.700 0.068 0.000 1.045 3 T CA -0.299 61.830 62.100 0.048 0.000 1.071 3 T CB 1.587 70.482 68.868 0.045 0.000 0.985 3 T HN 0.479 nan 8.240 nan 0.000 0.537 4 A N 1.617 124.476 122.820 0.064 0.000 1.917 4 A HA 0.045 4.365 4.320 0.000 0.000 0.219 4 A C 2.580 180.248 177.584 0.140 0.000 1.182 4 A CA 2.038 54.129 52.037 0.089 0.000 0.633 4 A CB -1.475 17.563 19.000 0.063 0.000 0.819 4 A HN 1.201 nan 8.150 nan 0.000 0.448 5 A N -0.535 122.346 122.820 0.101 0.000 1.874 5 A HA 0.316 4.636 4.320 0.000 0.000 0.214 5 A C 2.509 180.197 177.584 0.174 0.000 1.189 5 A CA 1.665 53.785 52.037 0.138 0.000 0.615 5 A CB -1.062 17.975 19.000 0.060 0.000 0.830 5 A HN 1.117 nan 8.150 nan 0.000 0.443 6 A N -0.055 122.835 122.820 0.117 0.000 1.948 6 A HA -0.238 4.082 4.320 0.000 0.000 0.220 6 A C 2.129 179.787 177.584 0.123 0.000 1.177 6 A CA 2.171 54.270 52.037 0.104 0.000 0.636 6 A CB -0.457 18.584 19.000 0.069 0.000 0.815 6 A HN 0.550 nan 8.150 nan 0.000 0.449 7 K N -1.748 118.734 120.400 0.137 0.000 2.031 7 K HA -0.108 4.212 4.320 0.000 0.000 0.205 7 K C 1.823 178.543 176.600 0.200 0.000 1.049 7 K CA 1.360 57.727 56.287 0.133 0.000 0.939 7 K CB -0.331 32.239 32.500 0.118 0.000 0.717 7 K HN 0.386 nan 8.250 nan 0.000 0.438 8 F N 2.443 122.480 119.950 0.144 0.000 2.087 8 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 8 F C 1.891 177.857 175.800 0.278 0.000 1.100 8 F CA 2.042 60.185 58.000 0.237 0.000 1.226 8 F CB -0.050 39.016 39.000 0.110 0.000 0.983 8 F HN 0.169 nan 8.300 nan 0.000 0.479 9 E N -0.393 119.996 120.200 0.315 0.000 2.110 9 E HA -0.257 4.093 4.350 0.000 0.000 0.193 9 E C 2.264 178.917 176.600 0.088 0.000 0.988 9 E CA 1.414 57.926 56.400 0.187 0.000 0.804 9 E CB -0.233 29.562 29.700 0.158 0.000 0.745 9 E HN 0.431 nan 8.360 nan 0.000 0.458 10 R N 0.617 121.162 120.500 0.075 0.000 2.093 10 R HA -0.092 4.248 4.340 0.000 0.000 0.224 10 R C 1.929 178.249 176.300 0.032 0.000 1.101 10 R CA 1.200 57.320 56.100 0.034 0.000 0.979 10 R CB 0.083 30.399 30.300 0.027 0.000 0.877 10 R HN 0.178 nan 8.270 nan 0.000 0.441 11 Q N -0.605 119.171 119.800 -0.040 0.000 2.212 11 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 11 Q C 0.920 176.581 176.000 -0.564 0.000 0.950 11 Q CA 1.166 56.778 55.803 -0.319 0.000 0.863 11 Q CB 0.331 28.735 28.738 -0.556 0.000 0.944 11 Q HN 0.757 nan 8.270 nan 0.000 0.465 12 H N -2.364 116.533 119.070 -0.288 0.000 3.622 12 H HA 0.234 4.790 4.556 -0.000 0.000 0.259 12 H C 0.174 175.500 175.328 -0.004 0.000 1.145 12 H CA -0.565 55.339 56.048 -0.240 0.000 1.178 12 H CB 0.539 29.821 29.762 -0.800 0.000 1.542 12 H HN 0.091 nan 8.280 nan 0.000 0.586 13 M N 2.825 122.468 119.600 0.072 0.000 2.303 13 M HA 0.036 4.516 4.480 0.000 0.000 0.350 13 M C -0.653 175.643 176.300 -0.007 0.000 1.518 13 M CA 0.104 55.448 55.300 0.074 0.000 1.070 13 M CB -0.431 32.220 32.600 0.084 0.000 1.910 13 M HN 0.117 nan 8.290 nan 0.000 0.458 14 D N 1.285 121.650 120.400 -0.058 0.000 2.400 14 D HA 0.329 4.969 4.640 0.000 0.000 0.272 14 D C 0.075 176.320 176.300 -0.091 0.000 1.220 14 D CA -0.028 53.857 54.000 -0.191 0.000 0.897 14 D CB 0.741 41.312 40.800 -0.380 0.000 1.134 14 D HN 0.563 nan 8.370 nan 0.000 0.507 15 S N -0.596 115.086 115.700 -0.029 0.000 2.575 15 S HA -0.045 4.425 4.470 0.000 0.000 0.215 15 S C 1.677 176.302 174.600 0.041 0.000 0.966 15 S CA -0.074 58.144 58.200 0.031 0.000 0.911 15 S CB 0.147 63.365 63.200 0.029 0.000 0.780 15 S HN 0.349 nan 8.310 nan 0.000 0.514 16 S N 0.478 116.191 115.700 0.023 0.000 2.558 16 S HA 0.149 4.619 4.470 0.000 0.000 0.217 16 S C 0.570 175.216 174.600 0.077 0.000 0.975 16 S CA -0.139 58.081 58.200 0.033 0.000 0.912 16 S CB -0.062 63.133 63.200 -0.008 0.000 0.776 16 S HN 0.323 nan 8.310 nan 0.000 0.526 17 T N 1.083 115.726 114.554 0.147 0.000 2.861 17 T HA 0.445 4.795 4.350 0.000 0.000 0.287 17 T C 0.708 175.567 174.700 0.264 0.000 1.003 17 T CA -0.557 61.688 62.100 0.242 0.000 0.977 17 T CB 1.714 70.803 68.868 0.368 0.000 0.996 17 T HN 0.161 nan 8.240 nan 0.000 0.448 18 S N 2.397 118.162 115.700 0.109 0.000 2.447 18 S HA 0.433 4.903 4.470 0.000 0.000 0.233 18 S C 0.818 175.290 174.600 -0.213 0.000 1.006 18 S CA 0.324 58.535 58.200 0.017 0.000 0.957 18 S CB -0.140 63.054 63.200 -0.009 0.000 0.773 18 S HN 1.100 nan 8.310 nan 0.000 0.507 19 A N 0.003 122.583 122.820 -0.400 0.000 2.441 19 A HA 0.649 4.969 4.320 0.000 0.000 0.295 19 A C -1.206 176.103 177.584 -0.458 0.000 0.992 19 A CA -0.533 50.858 52.037 -1.077 0.000 0.603 19 A CB -0.372 18.338 19.000 -0.484 0.000 1.385 19 A HN 0.660 nan 8.150 nan 0.000 0.470 20 A N 0.195 122.691 122.820 -0.540 0.000 2.450 20 A HA 0.564 4.884 4.320 0.000 0.000 0.255 20 A C 0.994 178.519 177.584 -0.099 0.000 1.096 20 A CA 0.708 52.509 52.037 -0.392 0.000 0.778 20 A CB 0.348 18.916 19.000 -0.720 0.000 1.031 20 A HN 1.940 nan 8.150 nan 0.000 0.494 21 S N 0.767 116.509 115.700 0.070 0.000 2.556 21 S HA 0.341 4.811 4.470 0.000 0.000 0.216 21 S C 0.484 175.115 174.600 0.052 0.000 0.970 21 S CA 0.569 58.792 58.200 0.040 0.000 0.912 21 S CB -0.518 62.717 63.200 0.059 0.000 0.790 21 S HN 1.472 nan 8.310 nan 0.000 0.504 22 S N -0.603 115.146 115.700 0.082 0.000 2.587 22 S HA 0.332 4.802 4.470 0.000 0.000 0.269 22 S C 0.703 175.362 174.600 0.098 0.000 1.154 22 S CA 0.175 58.420 58.200 0.075 0.000 0.824 22 S CB 0.787 64.032 63.200 0.075 0.000 1.118 22 S HN 0.265 nan 8.310 nan 0.000 0.462 23 S N 1.774 117.518 115.700 0.074 0.000 2.537 23 S HA -0.018 4.452 4.470 0.000 0.000 0.240 23 S C 1.027 175.701 174.600 0.122 0.000 0.981 23 S CA 1.196 59.447 58.200 0.084 0.000 0.948 23 S CB -0.625 62.609 63.200 0.057 0.000 0.759 23 S HN 0.642 nan 8.310 nan 0.000 0.531 24 N N 0.341 119.116 118.700 0.126 0.000 2.299 24 N HA 0.173 4.913 4.740 0.000 0.000 0.187 24 N C 0.925 176.533 175.510 0.164 0.000 1.099 24 N CA -0.100 53.024 53.050 0.124 0.000 0.867 24 N CB -0.426 38.104 38.487 0.072 0.000 0.974 24 N HN 0.617 nan 8.380 nan 0.000 0.477 25 Y N 0.364 120.696 120.300 0.054 0.000 2.096 25 Y HA -0.422 4.128 4.550 -0.000 0.000 0.278 25 Y C 2.203 178.155 175.900 0.087 0.000 1.192 25 Y CA 1.885 60.018 58.100 0.055 0.000 1.143 25 Y CB -0.428 38.072 38.460 0.067 0.000 0.963 25 Y HN 0.096 nan 8.280 nan 0.000 0.505 26 c N 1.430 120.353 118.600 0.539 0.000 2.413 26 c HA -0.226 4.344 4.570 0.000 0.000 0.277 26 c C 2.544 176.834 174.090 0.334 0.000 1.228 26 c CA 1.534 58.123 56.329 0.434 0.000 1.731 26 c CB -1.412 41.309 42.510 0.351 0.000 2.042 26 c HN 0.697 nan 8.230 nan 0.000 0.468 27 N N 0.499 119.376 118.700 0.294 0.000 2.104 27 N HA -0.188 4.552 4.740 0.000 0.000 0.190 27 N C 1.667 177.262 175.510 0.141 0.000 1.024 27 N CA 1.444 54.645 53.050 0.252 0.000 0.853 27 N CB -0.486 38.069 38.487 0.113 0.000 1.008 27 N HN 0.609 nan 8.380 nan 0.000 0.424 28 Q N 0.444 120.270 119.800 0.043 0.000 2.030 28 Q HA -0.015 4.325 4.340 0.000 0.000 0.204 28 Q C 2.183 178.121 176.000 -0.103 0.000 0.986 28 Q CA 1.411 57.181 55.803 -0.053 0.000 0.843 28 Q CB -0.111 28.552 28.738 -0.124 0.000 0.904 28 Q HN 0.293 nan 8.270 nan 0.000 0.420 29 M N -0.770 118.722 119.600 -0.179 0.000 2.132 29 M HA -0.055 4.425 4.480 0.000 0.000 0.263 29 M C 1.946 178.251 176.300 0.009 0.000 1.065 29 M CA 1.299 56.438 55.300 -0.269 0.000 1.122 29 M CB -0.709 31.504 32.600 -0.646 0.000 1.365 29 M HN 0.321 nan 8.290 nan 0.000 0.411 30 M N 0.231 119.914 119.600 0.139 0.000 2.144 30 M HA -0.235 4.245 4.480 0.000 0.000 0.260 30 M C 2.069 178.442 176.300 0.123 0.000 1.067 30 M CA 1.698 57.066 55.300 0.114 0.000 1.095 30 M CB -1.312 31.302 32.600 0.025 0.000 1.365 30 M HN 0.329 nan 8.290 nan 0.000 0.406 31 K N 0.456 120.927 120.400 0.118 0.000 2.044 31 K HA -0.067 4.253 4.320 0.000 0.000 0.204 31 K C 2.052 178.666 176.600 0.025 0.000 1.049 31 K CA 1.759 58.093 56.287 0.078 0.000 0.945 31 K CB -0.211 32.324 32.500 0.058 0.000 0.724 31 K HN 0.267 nan 8.250 nan 0.000 0.440 32 S N 0.704 116.394 115.700 -0.016 0.000 2.382 32 S HA -0.046 4.424 4.470 0.000 0.000 0.228 32 S C 1.764 176.340 174.600 -0.041 0.000 1.027 32 S CA 0.434 58.606 58.200 -0.047 0.000 0.991 32 S CB -0.341 62.802 63.200 -0.095 0.000 0.823 32 S HN 0.253 nan 8.310 nan 0.000 0.469 33 R N 1.691 122.173 120.500 -0.030 0.000 2.343 33 R HA 0.169 4.509 4.340 0.000 0.000 0.202 33 R C -0.115 176.189 176.300 0.006 0.000 1.023 33 R CA 0.265 56.360 56.100 -0.008 0.000 1.084 33 R CB -1.352 28.985 30.300 0.062 0.000 0.956 33 R HN 0.449 nan 8.270 nan 0.000 0.478 34 N N -0.239 118.468 118.700 0.012 0.000 2.725 34 N HA -0.166 4.574 4.740 0.000 0.000 0.249 34 N C 0.037 175.565 175.510 0.030 0.000 1.103 34 N CA 0.669 53.733 53.050 0.023 0.000 0.707 34 N CB -1.414 37.082 38.487 0.014 0.000 1.043 34 N HN 0.243 nan 8.380 nan 0.000 0.553 35 L N -1.687 119.557 121.223 0.034 0.000 2.607 35 L HA 0.221 4.561 4.340 0.000 0.000 0.228 35 L C 1.695 178.616 176.870 0.085 0.000 1.123 35 L CA 1.008 55.861 54.840 0.022 0.000 0.890 35 L CB 0.138 42.166 42.059 -0.052 0.000 1.103 35 L HN 0.327 nan 8.230 nan 0.000 0.468 36 T N -4.900 109.735 114.554 0.135 0.000 3.248 36 T HA 0.200 4.550 4.350 0.000 0.000 0.271 36 T C 1.262 176.117 174.700 0.258 0.000 1.005 36 T CA -0.362 61.869 62.100 0.217 0.000 0.902 36 T CB 0.235 69.240 68.868 0.227 0.000 1.102 36 T HN 0.042 nan 8.240 nan 0.000 0.548 37 K N 1.557 122.059 120.400 0.170 0.000 2.062 37 K HA -0.018 4.302 4.320 0.000 0.000 0.205 37 K C 1.573 178.298 176.600 0.210 0.000 1.051 37 K CA 1.939 58.328 56.287 0.170 0.000 0.941 37 K CB 0.202 32.754 32.500 0.086 0.000 0.719 37 K HN 0.539 nan 8.250 nan 0.000 0.440 38 D N -0.504 119.933 120.400 0.062 0.000 2.423 38 D HA 0.023 4.663 4.640 0.000 0.000 0.212 38 D C 0.116 176.070 176.300 -0.576 0.000 1.060 38 D CA 0.190 54.099 54.000 -0.153 0.000 0.872 38 D CB 0.554 41.291 40.800 -0.104 0.000 1.012 38 D HN 0.104 nan 8.370 nan 0.000 0.503 39 R N -0.729 119.556 120.500 -0.358 0.000 2.728 39 R HA 0.414 4.754 4.340 0.000 0.000 0.274 39 R C -1.612 174.779 176.300 0.151 0.000 1.030 39 R CA -0.682 55.173 56.100 -0.408 0.000 0.876 39 R CB 0.272 30.414 30.300 -0.265 0.000 1.259 39 R HN -0.152 nan 8.270 nan 0.000 0.468 40 c N 1.816 120.551 118.600 0.224 0.000 2.383 40 c HA 0.330 4.900 4.570 0.000 0.000 0.350 40 c C 0.310 174.537 174.090 0.229 0.000 1.173 40 c CA -0.305 56.189 56.329 0.274 0.000 1.645 40 c CB -0.937 41.684 42.510 0.184 0.000 2.221 40 c HN 0.693 nan 8.230 nan 0.000 0.528 41 K N 5.320 125.853 120.400 0.221 0.000 2.484 41 K HA 0.027 4.347 4.320 0.000 0.000 0.280 41 K C -1.256 175.463 176.600 0.199 0.000 1.013 41 K CA -0.543 55.808 56.287 0.106 0.000 1.029 41 K CB 0.828 33.321 32.500 -0.011 0.000 0.902 41 K HN 0.382 nan 8.250 nan 0.000 0.481 42 P HA -0.013 nan 4.420 nan 0.000 0.226 42 P C -0.374 176.983 177.300 0.094 0.000 1.161 42 P CA 0.354 63.550 63.100 0.160 0.000 0.804 42 P CB 0.483 32.240 31.700 0.095 0.000 0.829 43 V N -0.051 119.852 119.914 -0.019 0.000 2.888 43 V HA 0.505 4.625 4.120 0.000 0.000 0.309 43 V C -0.895 175.089 176.094 -0.185 0.000 1.114 43 V CA -0.608 61.648 62.300 -0.074 0.000 0.940 43 V CB 2.295 34.113 31.823 -0.009 0.000 1.021 43 V HN 0.148 nan 8.190 nan 0.000 0.426 44 N N 1.415 119.953 118.700 -0.270 0.000 3.217 44 N HA 0.408 5.148 4.740 0.000 0.000 0.236 44 N C -1.438 173.739 175.510 -0.554 0.000 1.136 44 N CA -0.425 52.367 53.050 -0.430 0.000 0.997 44 N CB 1.929 40.054 38.487 -0.604 0.000 1.658 44 N HN 0.566 nan 8.380 nan 0.000 0.527 45 T N 1.919 116.090 114.554 -0.637 0.000 2.829 45 T HA 0.540 4.890 4.350 0.000 0.000 0.280 45 T C -1.045 173.145 174.700 -0.849 0.000 0.999 45 T CA -0.276 61.426 62.100 -0.663 0.000 0.983 45 T CB 0.605 69.040 68.868 -0.721 0.000 0.968 45 T HN 0.273 nan 8.240 nan 0.000 0.446 46 F N 1.425 121.204 119.950 -0.286 0.000 2.450 46 F HA 0.596 5.123 4.527 0.000 0.000 0.332 46 F C -0.010 175.641 175.800 -0.248 0.000 1.093 46 F CA -1.139 56.708 58.000 -0.255 0.000 1.003 46 F CB 1.555 40.467 39.000 -0.147 0.000 1.151 46 F HN 0.221 nan 8.300 nan 0.000 0.474 47 V N 2.940 122.861 119.914 0.011 0.000 2.459 47 V HA 0.285 4.405 4.120 0.000 0.000 0.295 47 V C -0.178 175.915 176.094 -0.000 0.000 1.029 47 V CA -0.840 61.492 62.300 0.055 0.000 0.874 47 V CB 1.330 33.228 31.823 0.124 0.000 0.985 47 V HN 0.687 nan 8.190 nan 0.000 0.438 48 H N 4.276 123.401 119.070 0.091 0.000 2.423 48 H HA 0.453 5.009 4.556 0.000 0.000 0.227 48 H C -0.526 174.844 175.328 0.070 0.000 1.596 48 H CA -0.272 55.821 56.048 0.076 0.000 1.207 48 H CB 0.618 30.410 29.762 0.049 0.000 1.595 48 H HN 0.704 nan 8.280 nan 0.000 0.534 49 E N 0.862 121.156 120.200 0.157 0.000 2.429 49 E HA 0.206 4.556 4.350 0.000 0.000 0.276 49 E C -0.228 176.430 176.600 0.096 0.000 0.953 49 E CA -0.922 55.550 56.400 0.119 0.000 0.787 49 E CB 1.716 31.486 29.700 0.117 0.000 1.307 49 E HN 0.321 nan 8.360 nan 0.000 0.458 50 S N 0.116 115.863 115.700 0.078 0.000 2.566 50 S HA -0.026 4.444 4.470 0.000 0.000 0.280 50 S C 1.211 175.856 174.600 0.076 0.000 1.343 50 S CA -0.410 57.830 58.200 0.066 0.000 1.036 50 S CB 0.562 63.793 63.200 0.051 0.000 0.866 50 S HN 0.653 nan 8.310 nan 0.000 0.526 51 L N 2.463 123.729 121.223 0.071 0.000 2.042 51 L HA -0.020 4.320 4.340 0.000 0.000 0.210 51 L C 2.617 179.525 176.870 0.063 0.000 1.076 51 L CA 2.152 57.043 54.840 0.084 0.000 0.749 51 L CB -1.198 40.908 42.059 0.078 0.000 0.893 51 L HN 0.944 nan 8.230 nan 0.000 0.432 52 A N -0.328 122.519 122.820 0.046 0.000 1.927 52 A HA -0.303 4.017 4.320 0.000 0.000 0.220 52 A C 1.914 179.516 177.584 0.030 0.000 1.185 52 A CA 2.384 54.441 52.037 0.032 0.000 0.639 52 A CB -0.880 18.138 19.000 0.030 0.000 0.820 52 A HN 0.610 nan 8.150 nan 0.000 0.451 53 D N -0.886 119.540 120.400 0.043 0.000 2.183 53 D HA 0.003 4.643 4.640 0.000 0.000 0.205 53 D C 2.095 178.418 176.300 0.039 0.000 0.962 53 D CA 1.182 55.207 54.000 0.041 0.000 0.849 53 D CB -0.404 40.428 40.800 0.053 0.000 0.978 53 D HN 0.251 nan 8.370 nan 0.000 0.488 54 V N 1.097 121.051 119.914 0.066 0.000 2.295 54 V HA -0.250 3.870 4.120 0.000 0.000 0.246 54 V C 2.342 178.429 176.094 -0.011 0.000 1.049 54 V CA 1.546 63.888 62.300 0.070 0.000 1.024 54 V CB -0.729 31.197 31.823 0.172 0.000 0.648 54 V HN 0.172 nan 8.190 nan 0.000 0.447 55 Q N 0.099 119.893 119.800 -0.010 0.000 2.248 55 Q HA -0.200 4.140 4.340 0.000 0.000 0.208 55 Q C 2.288 178.246 176.000 -0.071 0.000 0.984 55 Q CA 1.660 57.426 55.803 -0.061 0.000 0.875 55 Q CB -0.422 28.299 28.738 -0.029 0.000 0.910 55 Q HN 0.707 nan 8.270 nan 0.000 0.433 56 A N 0.102 122.895 122.820 -0.044 0.000 2.066 56 A HA -0.054 4.266 4.320 0.000 0.000 0.218 56 A C 2.179 179.708 177.584 -0.091 0.000 1.157 56 A CA 0.652 52.660 52.037 -0.047 0.000 0.670 56 A CB -0.173 18.822 19.000 -0.009 0.000 0.804 56 A HN 0.204 nan 8.150 nan 0.000 0.453 57 V N -0.906 118.946 119.914 -0.103 0.000 2.759 57 V HA -0.261 3.859 4.120 0.000 0.000 0.256 57 V C 2.248 178.196 176.094 -0.245 0.000 1.080 57 V CA 1.638 63.847 62.300 -0.150 0.000 1.101 57 V CB -0.999 30.764 31.823 -0.100 0.000 0.698 57 V HN 0.707 nan 8.190 nan 0.000 0.477 58 c N 0.588 119.028 118.600 -0.267 0.000 2.443 58 c HA -0.044 4.526 4.570 0.000 0.000 0.290 58 c C 2.514 176.201 174.090 -0.671 0.000 1.476 58 c CA 1.171 57.199 56.329 -0.503 0.000 1.772 58 c CB -1.459 40.884 42.510 -0.278 0.000 1.714 58 c HN 0.714 nan 8.230 nan 0.000 0.562 59 S N -1.539 113.925 115.700 -0.393 0.000 2.602 59 S HA 0.235 4.705 4.470 0.000 0.000 0.240 59 S C 0.271 174.768 174.600 -0.171 0.000 0.992 59 S CA -0.308 57.722 58.200 -0.284 0.000 0.971 59 S CB 0.097 63.219 63.200 -0.130 0.000 0.855 59 S HN 0.678 nan 8.310 nan 0.000 0.481 60 Q N 1.564 121.192 119.800 -0.287 0.000 3.028 60 Q HA 0.410 4.750 4.340 0.000 0.000 0.204 60 Q C -0.324 175.487 176.000 -0.315 0.000 1.155 60 Q CA -0.642 54.843 55.803 -0.530 0.000 0.447 60 Q CB 0.301 28.530 28.738 -0.848 0.000 5.412 60 Q HN 0.410 nan 8.270 nan 0.000 0.322 61 K N 1.432 121.534 120.400 -0.496 0.000 2.310 61 K HA 0.066 4.386 4.320 0.000 0.000 0.290 61 K C -0.628 176.010 176.600 0.063 0.000 1.077 61 K CA 0.070 56.309 56.287 -0.080 0.000 0.922 61 K CB 0.074 32.515 32.500 -0.099 0.000 1.057 61 K HN 0.405 nan 8.250 nan 0.000 0.479 62 N N 3.620 122.401 118.700 0.135 0.000 2.411 62 N HA 0.007 4.747 4.740 0.000 0.000 0.261 62 N C -0.609 174.819 175.510 -0.137 0.000 1.248 62 N CA -0.252 52.759 53.050 -0.066 0.000 0.885 62 N CB 0.515 38.981 38.487 -0.035 0.000 1.062 62 N HN 0.404 nan 8.380 nan 0.000 0.471 63 V N 0.548 120.310 119.914 -0.253 0.000 3.040 63 V HA 0.822 4.942 4.120 0.000 0.000 0.312 63 V C -0.178 175.789 176.094 -0.211 0.000 1.115 63 V CA -1.209 60.984 62.300 -0.178 0.000 0.998 63 V CB 1.197 32.941 31.823 -0.131 0.000 1.042 63 V HN 0.676 nan 8.190 nan 0.000 0.433 64 A N 1.301 124.037 122.820 -0.141 0.000 2.388 64 A HA 0.606 4.926 4.320 0.000 0.000 0.257 64 A C 0.394 177.895 177.584 -0.139 0.000 1.095 64 A CA -0.160 51.800 52.037 -0.128 0.000 0.791 64 A CB 0.131 19.082 19.000 -0.081 0.000 1.029 64 A HN 1.161 nan 8.150 nan 0.000 0.489 65 c N 1.373 119.888 118.600 -0.140 0.000 2.580 65 c HA 0.192 4.762 4.570 0.000 0.000 0.371 65 c C 2.225 176.278 174.090 -0.062 0.000 1.308 65 c CA -0.405 55.845 56.329 -0.131 0.000 2.428 65 c CB 0.435 42.889 42.510 -0.093 0.000 2.529 65 c HN 1.061 nan 8.230 nan 0.000 0.657 66 K N 1.196 121.577 120.400 -0.032 0.000 2.218 66 K HA -0.175 4.145 4.320 0.000 0.000 0.205 66 K C 1.184 177.790 176.600 0.009 0.000 1.046 66 K CA 1.879 58.165 56.287 -0.001 0.000 0.933 66 K CB -0.127 32.389 32.500 0.026 0.000 0.728 66 K HN 0.770 nan 8.250 nan 0.000 0.454 67 N N -1.119 117.595 118.700 0.024 0.000 2.322 67 N HA 0.044 4.784 4.740 0.000 0.000 0.194 67 N C 0.924 176.433 175.510 -0.001 0.000 1.126 67 N CA 0.784 53.844 53.050 0.017 0.000 0.845 67 N CB 0.635 39.139 38.487 0.030 0.000 0.976 67 N HN 0.219 nan 8.380 nan 0.000 0.475 68 G N -0.488 108.302 108.800 -0.017 0.000 2.253 68 G HA2 -0.343 3.617 3.960 0.000 0.000 0.251 68 G HA3 -0.343 3.617 3.960 0.000 0.000 0.251 68 G C -0.064 174.817 174.900 -0.033 0.000 0.998 68 G CA 0.136 45.221 45.100 -0.025 0.000 0.621 68 G HN 0.488 nan 8.290 nan 0.000 0.524 69 Q N -0.047 119.736 119.800 -0.029 0.000 2.395 69 Q HA 0.456 4.796 4.340 0.000 0.000 0.271 69 Q C 1.124 177.073 176.000 -0.085 0.000 1.026 69 Q CA 0.911 56.691 55.803 -0.037 0.000 0.900 69 Q CB 0.896 29.623 28.738 -0.018 0.000 1.266 69 Q HN 0.194 nan 8.270 nan 0.000 0.430 70 T N 0.488 114.986 114.554 -0.094 0.000 3.054 70 T HA -0.003 4.347 4.350 0.000 0.000 0.255 70 T C 0.775 175.330 174.700 -0.242 0.000 1.035 70 T CA 0.053 62.058 62.100 -0.157 0.000 0.941 70 T CB 0.033 68.842 68.868 -0.099 0.000 1.026 70 T HN 0.627 nan 8.240 nan 0.000 0.533 71 N N 0.782 119.378 118.700 -0.174 0.000 2.535 71 N HA 0.031 4.771 4.740 0.000 0.000 0.203 71 N C 0.091 175.364 175.510 -0.394 0.000 1.301 71 N CA -0.079 52.858 53.050 -0.188 0.000 0.859 71 N CB -1.415 37.081 38.487 0.016 0.000 1.055 71 N HN 0.285 nan 8.380 nan 0.000 0.457 72 c N 0.202 118.503 118.600 -0.499 0.000 2.443 72 c HA 0.491 5.061 4.570 0.000 0.000 0.369 72 c C -0.362 173.219 174.090 -0.847 0.000 1.241 72 c CA -0.315 55.699 56.329 -0.525 0.000 2.413 72 c CB -0.552 41.724 42.510 -0.390 0.000 2.451 72 c HN 0.422 nan 8.230 nan 0.000 0.595 73 Y N 0.397 120.571 120.300 -0.209 0.000 2.479 73 Y HA 0.410 4.960 4.550 0.000 0.000 0.338 73 Y C -0.105 175.664 175.900 -0.218 0.000 1.055 73 Y CA -0.426 57.562 58.100 -0.186 0.000 1.023 73 Y CB 1.148 39.506 38.460 -0.170 0.000 1.287 73 Y HN 0.601 nan 8.280 nan 0.000 0.447 74 Q N 2.212 121.969 119.800 -0.072 0.000 2.293 74 Q HA 0.457 4.797 4.340 0.000 0.000 0.261 74 Q C -0.627 175.220 176.000 -0.257 0.000 0.960 74 Q CA -0.839 54.887 55.803 -0.130 0.000 0.882 74 Q CB 1.505 30.195 28.738 -0.080 0.000 1.275 74 Q HN 0.801 nan 8.270 nan 0.000 0.445 75 S N 3.748 119.328 115.700 -0.200 0.000 2.509 75 S HA 0.012 4.482 4.470 0.000 0.000 0.287 75 S C 0.497 174.862 174.600 -0.392 0.000 1.248 75 S CA -0.302 57.742 58.200 -0.260 0.000 1.089 75 S CB 0.107 63.224 63.200 -0.139 0.000 0.900 75 S HN 0.628 nan 8.310 nan 0.000 0.496 76 Y N 3.043 123.226 120.300 -0.194 0.000 2.165 76 Y HA -0.039 4.511 4.550 0.000 0.000 0.286 76 Y C 2.007 177.716 175.900 -0.318 0.000 1.155 76 Y CA 0.791 58.757 58.100 -0.223 0.000 1.164 76 Y CB -0.825 37.575 38.460 -0.099 0.000 0.978 76 Y HN 0.606 nan 8.280 nan 0.000 0.513 77 S N -0.395 115.270 115.700 -0.060 0.000 2.616 77 S HA 0.325 4.795 4.470 0.000 0.000 0.277 77 S C 0.308 174.859 174.600 -0.083 0.000 1.234 77 S CA -0.558 57.613 58.200 -0.049 0.000 1.028 77 S CB 0.685 63.904 63.200 0.030 0.000 0.988 77 S HN 0.364 nan 8.310 nan 0.000 0.522 78 T N 0.961 115.571 114.554 0.094 0.000 2.899 78 T HA 0.683 5.033 4.350 0.000 0.000 0.284 78 T C -0.255 174.536 174.700 0.152 0.000 1.004 78 T CA -0.675 61.583 62.100 0.264 0.000 1.043 78 T CB 0.362 69.436 68.868 0.344 0.000 1.013 78 T HN 0.521 nan 8.240 nan 0.000 0.518 79 M N 1.735 121.435 119.600 0.167 0.000 2.550 79 M HA 0.408 4.888 4.480 0.000 0.000 0.292 79 M C -0.201 176.180 176.300 0.135 0.000 1.221 79 M CA -1.014 54.370 55.300 0.141 0.000 0.873 79 M CB 2.652 35.347 32.600 0.160 0.000 1.727 79 M HN 0.814 nan 8.290 nan 0.000 0.459 80 S N 3.889 119.658 115.700 0.115 0.000 2.489 80 S HA 0.717 5.187 4.470 0.000 0.000 0.277 80 S C -0.511 174.206 174.600 0.194 0.000 1.230 80 S CA -0.715 57.529 58.200 0.072 0.000 1.053 80 S CB 0.118 63.305 63.200 -0.022 0.000 0.955 80 S HN 0.668 nan 8.310 nan 0.000 0.488 81 I N 0.748 121.408 120.570 0.150 0.000 2.934 81 I HA 0.649 4.819 4.170 0.000 0.000 0.306 81 I C -1.121 175.068 176.117 0.120 0.000 1.110 81 I CA -0.820 60.609 61.300 0.216 0.000 1.019 81 I CB 2.191 40.255 38.000 0.107 0.000 1.227 81 I HN 0.456 nan 8.210 nan 0.000 0.434 82 T N 2.518 117.154 114.554 0.138 0.000 2.770 82 T HA 0.287 4.637 4.350 0.000 0.000 0.283 82 T C -0.614 174.067 174.700 -0.032 0.000 0.988 82 T CA -0.249 61.842 62.100 -0.015 0.000 0.957 82 T CB 1.049 69.771 68.868 -0.243 0.000 0.930 82 T HN 0.488 nan 8.240 nan 0.000 0.443 83 D N 1.789 122.167 120.400 -0.037 0.000 2.264 83 D HA 0.319 4.959 4.640 0.000 0.000 0.250 83 D C -0.631 175.648 176.300 -0.037 0.000 1.113 83 D CA -0.301 53.667 54.000 -0.052 0.000 0.871 83 D CB 0.900 41.693 40.800 -0.012 0.000 1.167 83 D HN 0.518 nan 8.370 nan 0.000 0.447 84 c N 3.865 122.407 118.600 -0.096 0.000 2.301 84 c HA 0.512 5.082 4.570 0.000 0.000 0.323 84 c C 0.285 174.351 174.090 -0.041 0.000 1.265 84 c CA -0.896 55.397 56.329 -0.059 0.000 1.503 84 c CB 0.474 42.849 42.510 -0.224 0.000 2.195 84 c HN 0.555 nan 8.230 nan 0.000 0.477 85 R N 2.518 123.081 120.500 0.106 0.000 2.445 85 R HA 0.354 4.694 4.340 0.000 0.000 0.308 85 R C -0.030 176.465 176.300 0.325 0.000 0.961 85 R CA -0.143 56.050 56.100 0.154 0.000 0.862 85 R CB 0.699 31.058 30.300 0.099 0.000 1.144 85 R HN 0.783 nan 8.270 nan 0.000 0.447 86 E N 2.465 122.885 120.200 0.367 0.000 2.414 86 E HA 0.028 4.378 4.350 0.000 0.000 0.263 86 E C -0.748 175.908 176.600 0.093 0.000 1.000 86 E CA 0.585 57.142 56.400 0.263 0.000 0.914 86 E CB 0.758 30.604 29.700 0.243 0.000 0.948 86 E HN 0.662 nan 8.360 nan 0.000 0.444 87 T N 2.150 116.705 114.554 0.002 0.000 2.943 87 T HA 0.439 4.789 4.350 0.000 0.000 0.284 87 T C 0.412 175.102 174.700 -0.017 0.000 1.015 87 T CA -0.536 61.564 62.100 -0.000 0.000 1.042 87 T CB 1.596 70.448 68.868 -0.026 0.000 1.055 87 T HN 0.549 nan 8.240 nan 0.000 0.500 88 G N 0.089 108.887 108.800 -0.004 0.000 2.699 88 G HA2 0.351 4.311 3.960 0.000 0.000 0.246 88 G HA3 0.351 4.311 3.960 0.000 0.000 0.246 88 G C 0.849 175.736 174.900 -0.021 0.000 1.219 88 G CA 0.362 45.457 45.100 -0.008 0.000 0.866 88 G HN 1.566 nan 8.290 nan 0.000 0.572 89 S N -1.612 114.074 115.700 -0.024 0.000 1.620 89 S HA -0.255 4.215 4.470 0.000 0.000 0.239 89 S C 0.925 175.488 174.600 -0.061 0.000 0.823 89 S CA 1.451 59.629 58.200 -0.037 0.000 1.359 89 S CB -2.012 61.168 63.200 -0.034 0.000 1.678 89 S HN 1.566 nan 8.310 nan 0.000 0.521 90 S N 3.537 119.190 115.700 -0.079 0.000 2.510 90 S HA 0.567 5.037 4.470 0.000 0.000 0.279 90 S C -0.278 174.280 174.600 -0.070 0.000 1.284 90 S CA -0.055 58.069 58.200 -0.127 0.000 1.059 90 S CB 1.293 64.375 63.200 -0.197 0.000 0.901 90 S HN 0.647 nan 8.310 nan 0.000 0.491 91 K N 3.419 123.774 120.400 -0.074 0.000 2.613 91 K HA 0.152 4.472 4.320 0.000 0.000 0.248 91 K C -1.172 175.424 176.600 -0.007 0.000 0.959 91 K CA -0.966 55.309 56.287 -0.020 0.000 0.855 91 K CB 0.495 32.979 32.500 -0.025 0.000 1.143 91 K HN 0.624 nan 8.250 nan 0.000 0.437 92 Y N 6.890 127.168 120.300 -0.037 0.000 2.969 92 Y HA -0.052 4.498 4.550 0.000 0.000 0.339 92 Y C -1.315 174.571 175.900 -0.023 0.000 1.272 92 Y CA -0.318 57.766 58.100 -0.026 0.000 1.577 92 Y CB 0.800 39.256 38.460 -0.007 0.000 1.234 92 Y HN 0.506 nan 8.280 nan 0.000 0.590 93 P HA -0.084 nan 4.420 nan 0.000 0.242 93 P C -0.939 176.125 177.300 -0.394 0.000 1.197 93 P CA 0.793 63.348 63.100 -0.909 0.000 0.765 93 P CB 0.205 31.478 31.700 -0.710 0.000 0.936 94 N N 0.461 118.998 118.700 -0.271 0.000 3.044 94 N HA 0.137 4.877 4.740 0.000 0.000 0.254 94 N C -0.384 175.023 175.510 -0.171 0.000 1.253 94 N CA -0.323 52.623 53.050 -0.174 0.000 0.944 94 N CB -0.100 38.309 38.487 -0.129 0.000 1.217 94 N HN 0.038 nan 8.380 nan 0.000 0.498 95 c N 1.087 119.567 118.600 -0.200 0.000 2.593 95 c HA 0.699 5.269 4.570 0.000 0.000 0.409 95 c C 1.046 174.847 174.090 -0.482 0.000 1.304 95 c CA -0.746 55.379 56.329 -0.341 0.000 2.007 95 c CB -0.519 41.834 42.510 -0.261 0.000 2.614 95 c HN 0.661 nan 8.230 nan 0.000 0.585 96 A N 2.980 125.444 122.820 -0.593 0.000 2.356 96 A HA 0.817 5.137 4.320 0.000 0.000 0.310 96 A C -1.429 175.828 177.584 -0.545 0.000 1.075 96 A CA -0.377 51.404 52.037 -0.426 0.000 0.746 96 A CB 0.643 19.529 19.000 -0.191 0.000 1.221 96 A HN 0.783 nan 8.150 nan 0.000 0.443 97 Y N 0.732 121.053 120.300 0.035 0.000 2.446 97 Y HA 0.495 5.045 4.550 -0.000 0.000 0.345 97 Y C 0.366 176.295 175.900 0.048 0.000 0.984 97 Y CA -0.960 57.165 58.100 0.042 0.000 1.058 97 Y CB 1.931 40.425 38.460 0.057 0.000 1.220 97 Y HN 0.719 nan 8.280 nan 0.000 0.455 98 K N 1.635 122.154 120.400 0.199 0.000 2.339 98 K HA 0.284 4.604 4.320 0.000 0.000 0.286 98 K C -0.795 175.885 176.600 0.133 0.000 1.050 98 K CA -0.051 56.310 56.287 0.124 0.000 0.956 98 K CB 0.393 32.948 32.500 0.092 0.000 0.990 98 K HN 0.710 nan 8.250 nan 0.000 0.475 99 T N 4.002 118.627 114.554 0.117 0.000 2.733 99 T HA 0.186 4.536 4.350 0.000 0.000 0.294 99 T C -0.789 173.934 174.700 0.038 0.000 0.956 99 T CA -0.389 61.771 62.100 0.099 0.000 0.987 99 T CB 1.096 70.033 68.868 0.114 0.000 0.920 99 T HN 0.586 nan 8.240 nan 0.000 0.470 100 T N 3.890 118.454 114.554 0.016 0.000 2.807 100 T HA 0.511 4.861 4.350 0.000 0.000 0.279 100 T C -0.398 174.280 174.700 -0.035 0.000 0.993 100 T CA -0.822 61.275 62.100 -0.004 0.000 0.970 100 T CB 1.704 70.578 68.868 0.009 0.000 0.950 100 T HN 0.477 nan 8.240 nan 0.000 0.441 101 Q N 1.971 121.743 119.800 -0.048 0.000 2.337 101 Q HA 0.776 5.116 4.340 0.000 0.000 0.266 101 Q C -1.316 174.657 176.000 -0.046 0.000 1.023 101 Q CA -0.561 55.194 55.803 -0.080 0.000 0.829 101 Q CB 1.491 30.149 28.738 -0.133 0.000 1.306 101 Q HN 0.926 nan 8.270 nan 0.000 0.449 102 A N 3.539 126.341 122.820 -0.031 0.000 2.599 102 A HA 0.678 4.998 4.320 0.000 0.000 0.290 102 A C -1.539 176.054 177.584 0.015 0.000 1.101 102 A CA -0.964 51.070 52.037 -0.005 0.000 0.674 102 A CB 1.477 20.485 19.000 0.014 0.000 1.277 102 A HN 0.785 nan 8.150 nan 0.000 0.419 103 N N 0.508 119.225 118.700 0.028 0.000 2.501 103 N HA 0.549 5.289 4.740 0.000 0.000 0.245 103 N C -0.854 174.704 175.510 0.081 0.000 0.974 103 N CA -0.144 52.941 53.050 0.058 0.000 0.941 103 N CB 1.056 39.572 38.487 0.049 0.000 1.122 103 N HN 0.524 nan 8.380 nan 0.000 0.507 104 K N 0.482 120.958 120.400 0.126 0.000 2.509 104 K HA 0.338 4.658 4.320 0.000 0.000 0.266 104 K C -1.016 175.741 176.600 0.262 0.000 0.987 104 K CA -0.794 55.576 56.287 0.138 0.000 0.868 104 K CB 1.830 34.404 32.500 0.123 0.000 1.421 104 K HN 0.520 nan 8.250 nan 0.000 0.444 105 H N 1.211 120.321 119.070 0.068 0.000 2.732 105 H HA 0.206 4.762 4.556 -0.000 0.000 0.351 105 H C 0.048 175.411 175.328 0.059 0.000 1.090 105 H CA -0.438 55.644 56.048 0.057 0.000 1.431 105 H CB 0.710 30.489 29.762 0.028 0.000 1.447 105 H HN 0.384 nan 8.280 nan 0.000 0.582 106 I N 0.479 121.144 120.570 0.159 0.000 2.648 106 I HA 0.505 4.675 4.170 0.000 0.000 0.304 106 I C -1.011 175.025 176.117 -0.135 0.000 1.009 106 I CA -1.041 60.292 61.300 0.055 0.000 1.114 106 I CB 1.654 39.825 38.000 0.285 0.000 1.293 106 I HN 0.360 nan 8.210 nan 0.000 0.449 107 I N 5.515 125.846 120.570 -0.398 0.000 2.410 107 I HA 0.451 4.621 4.170 0.000 0.000 0.286 107 I C -0.540 175.269 176.117 -0.514 0.000 1.009 107 I CA -0.697 60.373 61.300 -0.383 0.000 1.111 107 I CB 1.801 39.601 38.000 -0.334 0.000 1.262 107 I HN 0.380 nan 8.210 nan 0.000 0.443 108 V N 3.799 123.518 119.914 -0.325 0.000 2.630 108 V HA 0.804 4.924 4.120 0.000 0.000 0.305 108 V C 0.400 176.265 176.094 -0.381 0.000 1.046 108 V CA -0.923 61.163 62.300 -0.357 0.000 0.934 108 V CB 1.567 33.202 31.823 -0.313 0.000 1.003 108 V HN 0.771 nan 8.190 nan 0.000 0.451 109 A N 2.198 124.732 122.820 -0.476 0.000 2.301 109 A HA 0.647 4.967 4.320 0.000 0.000 0.298 109 A C -0.129 177.267 177.584 -0.313 0.000 1.185 109 A CA -0.267 51.550 52.037 -0.366 0.000 0.830 109 A CB 0.218 19.075 19.000 -0.238 0.000 1.112 109 A HN 0.954 nan 8.150 nan 0.000 0.508 110 c N 1.355 119.798 118.600 -0.262 0.000 2.454 110 c HA 0.911 5.481 4.570 0.000 0.000 0.336 110 c C 0.239 174.007 174.090 -0.538 0.000 1.189 110 c CA -0.412 55.563 56.329 -0.590 0.000 1.877 110 c CB 1.029 42.948 42.510 -0.986 0.000 2.348 110 c HN 1.018 nan 8.230 nan 0.000 0.508 111 E N -0.568 119.253 120.200 -0.632 0.000 2.401 111 E HA 0.534 4.884 4.350 0.000 0.000 0.280 111 E C -0.074 176.489 176.600 -0.063 0.000 1.039 111 E CA 0.503 56.794 56.400 -0.181 0.000 0.814 111 E CB 1.931 31.586 29.700 -0.075 0.000 1.275 111 E HN 1.396 nan 8.360 nan 0.000 0.448 112 G N 1.956 110.807 108.800 0.085 0.000 2.698 112 G HA2 -0.280 3.680 3.960 0.000 0.000 0.233 112 G HA3 -0.280 3.680 3.960 0.000 0.000 0.233 112 G C -0.692 174.313 174.900 0.176 0.000 1.352 112 G CA -0.044 45.117 45.100 0.101 0.000 0.879 112 G HN 0.577 nan 8.290 nan 0.000 0.567 113 N N 0.582 119.344 118.700 0.104 0.000 2.335 113 N HA 0.611 5.351 4.740 0.000 0.000 0.304 113 N C -1.797 173.757 175.510 0.073 0.000 1.135 113 N CA -0.877 52.230 53.050 0.095 0.000 0.817 113 N CB 1.137 39.658 38.487 0.057 0.000 1.294 113 N HN 0.715 nan 8.380 nan 0.000 0.497 114 P HA -0.196 nan 4.420 nan 0.000 0.270 114 P C -1.143 176.234 177.300 0.128 0.000 1.167 114 P CA 0.588 63.731 63.100 0.072 0.000 0.759 114 P CB 0.182 31.904 31.700 0.038 0.000 0.777 115 Y N 2.425 122.695 120.300 -0.050 0.000 2.452 115 Y HA 0.378 4.928 4.550 -0.000 0.000 0.348 115 Y C 0.424 176.269 175.900 -0.092 0.000 0.985 115 Y CA -0.501 57.559 58.100 -0.066 0.000 1.214 115 Y CB 0.298 38.703 38.460 -0.091 0.000 1.136 115 Y HN 0.288 nan 8.280 nan 0.000 0.523 116 V N 3.748 123.479 119.914 -0.305 0.000 3.141 116 V HA 0.742 4.862 4.120 0.000 0.000 0.312 116 V C -2.910 172.929 176.094 -0.425 0.000 1.157 116 V CA -3.357 58.781 62.300 -0.270 0.000 1.041 116 V CB 1.894 33.636 31.823 -0.135 0.000 1.071 116 V HN 0.496 nan 8.190 nan 0.000 0.441 117 P HA 0.338 nan 4.420 nan 0.000 0.271 117 P C 0.057 176.896 177.300 -0.767 0.000 1.226 117 P CA 0.245 62.849 63.100 -0.828 0.000 0.765 117 P CB 1.367 32.349 31.700 -1.198 0.000 0.835 118 V N 1.796 121.369 119.914 -0.570 0.000 3.562 118 V HA 0.133 4.253 4.120 0.000 0.000 0.270 118 V C -0.077 176.110 176.094 0.154 0.000 1.418 118 V CA 0.596 62.817 62.300 -0.131 0.000 1.033 118 V CB -0.278 31.483 31.823 -0.104 0.000 0.820 118 V HN 0.648 nan 8.190 nan 0.000 0.441 119 H N -0.992 118.014 119.070 -0.106 0.000 2.894 119 H HA 0.402 4.958 4.556 -0.000 0.000 0.367 119 H C -1.779 173.669 175.328 0.201 0.000 1.144 119 H CA -1.686 54.449 56.048 0.145 0.000 1.180 119 H CB 1.454 31.236 29.762 0.033 0.000 1.758 119 H HN 0.018 nan 8.280 nan 0.000 0.541 120 F N 4.429 124.729 119.950 0.583 0.000 2.361 120 F HA 0.222 4.749 4.527 0.000 0.000 0.364 120 F C 0.598 176.567 175.800 0.283 0.000 1.120 120 F CA -0.211 57.937 58.000 0.246 0.000 1.102 120 F CB 0.836 39.780 39.000 -0.094 0.000 1.183 120 F HN 0.777 nan 8.300 nan 0.000 0.476 121 D N 3.560 123.700 120.400 -0.433 0.000 2.197 121 D HA 0.390 5.030 4.640 0.000 0.000 0.212 121 D C -0.146 175.962 176.300 -0.320 0.000 0.963 121 D CA 1.257 55.089 54.000 -0.281 0.000 0.864 121 D CB 0.437 40.942 40.800 -0.491 0.000 1.009 121 D HN 0.612 nan 8.370 nan 0.000 0.479 122 A N -1.257 121.121 122.820 -0.735 0.000 2.489 122 A HA 0.513 4.833 4.320 0.000 0.000 0.293 122 A C -1.409 175.995 177.584 -0.300 0.000 1.004 122 A CA -0.347 51.473 52.037 -0.362 0.000 0.626 122 A CB 0.350 19.262 19.000 -0.146 0.000 1.345 122 A HN 0.153 nan 8.150 nan 0.000 0.447 123 S N -0.463 115.259 115.700 0.036 0.000 2.503 123 S HA 0.877 5.347 4.470 0.000 0.000 0.301 123 S C -0.388 174.255 174.600 0.072 0.000 1.087 123 S CA -0.112 58.176 58.200 0.146 0.000 1.042 123 S CB 1.358 64.733 63.200 0.292 0.000 1.043 123 S HN 2.368 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.957 119.914 0.072 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.306 62.300 0.009 0.000 1.235 124 V CB 0.000 31.829 31.823 0.009 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556