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 2p42_1_C 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 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.014 0.000 1.064 2 E N 1.608 121.819 120.200 0.019 0.000 2.452 2 E HA 0.018 4.367 4.350 -0.000 0.000 0.261 2 E C -0.389 176.229 176.600 0.030 0.000 0.987 2 E CA 0.117 56.532 56.400 0.025 0.000 0.926 2 E CB 0.653 30.367 29.700 0.024 0.000 0.934 2 E HN 0.520 nan 8.360 nan 0.000 0.452 3 T N 1.154 115.729 114.554 0.035 0.000 2.874 3 T HA 0.428 4.778 4.350 -0.000 0.000 0.281 3 T C 1.147 175.880 174.700 0.054 0.000 0.994 3 T CA -0.243 61.881 62.100 0.039 0.000 1.015 3 T CB 1.641 70.530 68.868 0.035 0.000 1.028 3 T HN 0.496 nan 8.240 nan 0.000 0.523 4 A N 1.267 124.121 122.820 0.057 0.000 1.933 4 A HA 0.170 4.489 4.320 -0.000 0.000 0.218 4 A C 2.633 180.282 177.584 0.108 0.000 1.175 4 A CA 1.827 53.913 52.037 0.083 0.000 0.628 4 A CB -1.544 17.498 19.000 0.071 0.000 0.814 4 A HN 1.258 nan 8.150 nan 0.000 0.444 5 A N -0.114 122.748 122.820 0.071 0.000 1.902 5 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 5 A C 2.503 180.167 177.584 0.133 0.000 1.181 5 A CA 2.174 54.255 52.037 0.073 0.000 0.623 5 A CB -0.999 18.015 19.000 0.023 0.000 0.818 5 A HN 1.073 nan 8.150 nan 0.000 0.443 6 A N -0.430 122.449 122.820 0.098 0.000 1.930 6 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 6 A C 2.119 179.763 177.584 0.099 0.000 1.175 6 A CA 1.906 53.998 52.037 0.092 0.000 0.627 6 A CB -0.420 18.615 19.000 0.058 0.000 0.815 6 A HN 0.563 nan 8.150 nan 0.000 0.443 7 K N -1.316 119.144 120.400 0.101 0.000 2.057 7 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 7 K C 1.795 178.455 176.600 0.101 0.000 1.049 7 K CA 1.647 57.979 56.287 0.076 0.000 0.931 7 K CB -0.350 32.197 32.500 0.080 0.000 0.714 7 K HN 0.415 nan 8.250 nan 0.000 0.440 8 F N 2.182 122.174 119.950 0.070 0.000 2.095 8 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 8 F C 1.862 177.725 175.800 0.105 0.000 1.104 8 F CA 1.849 59.939 58.000 0.150 0.000 1.232 8 F CB 0.003 39.084 39.000 0.135 0.000 0.987 8 F HN 0.146 nan 8.300 nan 0.000 0.475 9 E N -0.104 120.258 120.200 0.271 0.000 2.077 9 E HA -0.270 4.079 4.350 -0.000 0.000 0.193 9 E C 2.323 178.927 176.600 0.006 0.000 0.989 9 E CA 1.266 57.755 56.400 0.149 0.000 0.800 9 E CB -0.328 29.469 29.700 0.162 0.000 0.746 9 E HN 0.422 nan 8.360 nan 0.000 0.452 10 R N 0.997 121.489 120.500 -0.013 0.000 2.075 10 R HA -0.151 4.188 4.340 -0.000 0.000 0.232 10 R C 2.164 178.380 176.300 -0.140 0.000 1.126 10 R CA 1.464 57.538 56.100 -0.044 0.000 0.963 10 R CB 0.077 30.358 30.300 -0.032 0.000 0.858 10 R HN 0.190 nan 8.270 nan 0.000 0.435 11 Q N -1.480 118.119 119.800 -0.336 0.000 2.245 11 Q HA -0.084 4.255 4.340 -0.000 0.000 0.201 11 Q C 0.941 176.267 176.000 -1.122 0.000 0.955 11 Q CA 0.879 56.250 55.803 -0.720 0.000 0.870 11 Q CB 0.411 28.594 28.738 -0.925 0.000 0.945 11 Q HN 0.578 nan 8.270 nan 0.000 0.461 12 H N -2.302 116.434 119.070 -0.556 0.000 3.622 12 H HA 0.240 4.796 4.556 -0.001 0.000 0.259 12 H C 0.047 175.166 175.328 -0.349 0.000 1.145 12 H CA -0.025 55.585 56.048 -0.731 0.000 1.178 12 H CB 0.940 30.031 29.762 -1.119 0.000 1.542 12 H HN 0.080 nan 8.280 nan 0.000 0.586 13 M N 1.596 121.169 119.600 -0.045 0.000 2.157 13 M HA 0.205 4.684 4.480 -0.000 0.000 0.354 13 M C -0.492 175.888 176.300 0.134 0.000 1.170 13 M CA -0.257 55.082 55.300 0.064 0.000 1.060 13 M CB 1.356 34.016 32.600 0.099 0.000 1.615 13 M HN -0.030 nan 8.290 nan 0.000 0.460 14 D N 1.385 121.854 120.400 0.115 0.000 2.400 14 D HA 0.314 4.954 4.640 -0.000 0.000 0.272 14 D C 0.040 176.444 176.300 0.174 0.000 1.220 14 D CA -0.048 54.035 54.000 0.138 0.000 0.897 14 D CB 0.795 41.701 40.800 0.176 0.000 1.134 14 D HN 0.425 nan 8.370 nan 0.000 0.507 15 S N 0.044 115.819 115.700 0.124 0.000 2.607 15 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 15 S C 1.859 176.519 174.600 0.100 0.000 0.969 15 S CA 0.572 58.840 58.200 0.114 0.000 0.927 15 S CB 0.072 63.323 63.200 0.086 0.000 0.772 15 S HN 0.543 nan 8.310 nan 0.000 0.533 16 S N 0.373 116.131 115.700 0.097 0.000 2.527 16 S HA 0.092 4.562 4.470 -0.000 0.000 0.222 16 S C 0.697 175.328 174.600 0.052 0.000 0.985 16 S CA 0.158 58.395 58.200 0.062 0.000 0.921 16 S CB 0.054 63.281 63.200 0.046 0.000 0.772 16 S HN 0.307 nan 8.310 nan 0.000 0.529 17 T N 0.388 114.984 114.554 0.070 0.000 2.900 17 T HA 0.491 4.841 4.350 -0.000 0.000 0.303 17 T C 0.784 175.437 174.700 -0.079 0.000 1.142 17 T CA -0.014 62.072 62.100 -0.024 0.000 1.007 17 T CB 1.794 70.618 68.868 -0.074 0.000 1.156 17 T HN 0.186 nan 8.240 nan 0.000 0.490 18 S N 1.754 117.374 115.700 -0.133 0.000 2.461 18 S HA 0.561 5.031 4.470 -0.000 0.000 0.228 18 S C 0.752 175.179 174.600 -0.288 0.000 1.005 18 S CA 0.394 58.522 58.200 -0.120 0.000 0.942 18 S CB -0.112 63.040 63.200 -0.080 0.000 0.776 18 S HN 1.266 nan 8.310 nan 0.000 0.514 19 A N 0.039 122.518 122.820 -0.569 0.000 2.586 19 A HA 0.749 5.069 4.320 -0.000 0.000 0.291 19 A C -0.737 176.374 177.584 -0.789 0.000 1.062 19 A CA -0.530 51.076 52.037 -0.718 0.000 0.666 19 A CB 0.074 18.886 19.000 -0.313 0.000 1.281 19 A HN 1.042 nan 8.150 nan 0.000 0.421 20 A N 0.848 123.210 122.820 -0.764 0.000 2.515 20 A HA 0.466 4.785 4.320 -0.000 0.000 0.263 20 A C 1.269 178.662 177.584 -0.318 0.000 1.096 20 A CA 0.596 52.191 52.037 -0.736 0.000 0.769 20 A CB -0.486 18.130 19.000 -0.639 0.000 1.040 20 A HN 2.032 nan 8.150 nan 0.000 0.505 21 S N 1.515 117.105 115.700 -0.184 0.000 2.562 21 S HA 0.242 4.712 4.470 -0.000 0.000 0.221 21 S C 0.662 175.239 174.600 -0.038 0.000 0.975 21 S CA 0.460 58.605 58.200 -0.093 0.000 0.918 21 S CB -0.557 62.608 63.200 -0.058 0.000 0.772 21 S HN 1.825 nan 8.310 nan 0.000 0.531 22 S N 0.224 115.921 115.700 -0.005 0.000 2.615 22 S HA 0.485 4.954 4.470 -0.000 0.000 0.269 22 S C 0.460 175.088 174.600 0.048 0.000 1.161 22 S CA -0.055 58.156 58.200 0.019 0.000 0.817 22 S CB 0.843 64.061 63.200 0.029 0.000 1.131 22 S HN 0.392 nan 8.310 nan 0.000 0.467 23 S N 0.340 116.066 115.700 0.043 0.000 2.561 23 S HA 0.010 4.479 4.470 -0.000 0.000 0.225 23 S C 0.984 175.633 174.600 0.080 0.000 0.977 23 S CA 1.080 59.315 58.200 0.058 0.000 0.926 23 S CB -0.808 62.416 63.200 0.041 0.000 0.769 23 S HN 0.724 nan 8.310 nan 0.000 0.533 24 N N 0.300 119.046 118.700 0.075 0.000 2.336 24 N HA 0.111 4.851 4.740 -0.000 0.000 0.189 24 N C 0.920 176.472 175.510 0.069 0.000 1.113 24 N CA -0.167 52.921 53.050 0.064 0.000 0.858 24 N CB -0.464 38.042 38.487 0.032 0.000 0.970 24 N HN 0.560 nan 8.380 nan 0.000 0.471 25 Y N -0.004 120.279 120.300 -0.028 0.000 2.128 25 Y HA -0.300 4.249 4.550 -0.002 0.000 0.284 25 Y C 2.119 177.964 175.900 -0.091 0.000 1.154 25 Y CA 1.787 59.846 58.100 -0.069 0.000 1.149 25 Y CB -0.503 37.916 38.460 -0.067 0.000 0.976 25 Y HN 0.148 nan 8.280 nan 0.000 0.505 26 c N 0.868 119.511 118.600 0.072 0.000 2.446 26 c HA -0.170 4.400 4.570 -0.000 0.000 0.277 26 c C 2.521 176.535 174.090 -0.126 0.000 1.275 26 c CA 1.208 57.514 56.329 -0.038 0.000 1.727 26 c CB -1.346 41.244 42.510 0.133 0.000 2.010 26 c HN 0.644 nan 8.230 nan 0.000 0.486 27 N N 0.856 119.568 118.700 0.020 0.000 2.061 27 N HA -0.172 4.567 4.740 -0.000 0.000 0.193 27 N C 1.768 177.237 175.510 -0.069 0.000 1.030 27 N CA 1.498 54.583 53.050 0.057 0.000 0.856 27 N CB -0.579 37.956 38.487 0.080 0.000 1.023 27 N HN 0.667 nan 8.380 nan 0.000 0.424 28 Q N -0.414 119.298 119.800 -0.147 0.000 2.050 28 Q HA 0.013 4.353 4.340 -0.000 0.000 0.202 28 Q C 1.930 177.759 176.000 -0.285 0.000 0.980 28 Q CA 1.037 56.723 55.803 -0.195 0.000 0.840 28 Q CB -0.032 28.574 28.738 -0.221 0.000 0.898 28 Q HN 0.309 nan 8.270 nan 0.000 0.424 29 M N -0.401 118.906 119.600 -0.488 0.000 2.236 29 M HA -0.028 4.451 4.480 -0.000 0.000 0.266 29 M C 2.012 178.134 176.300 -0.296 0.000 1.070 29 M CA 1.078 56.032 55.300 -0.576 0.000 1.137 29 M CB -0.494 31.374 32.600 -1.219 0.000 1.378 29 M HN 0.293 nan 8.290 nan 0.000 0.426 30 M N -0.140 119.313 119.600 -0.246 0.000 2.213 30 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 30 M C 2.047 178.289 176.300 -0.096 0.000 1.062 30 M CA 1.427 56.613 55.300 -0.191 0.000 1.105 30 M CB -1.224 31.066 32.600 -0.515 0.000 1.385 30 M HN 0.266 nan 8.290 nan 0.000 0.417 31 K N 0.526 120.878 120.400 -0.080 0.000 2.031 31 K HA -0.099 4.220 4.320 -0.000 0.000 0.205 31 K C 2.125 178.695 176.600 -0.050 0.000 1.049 31 K CA 1.749 58.015 56.287 -0.034 0.000 0.939 31 K CB 0.060 32.544 32.500 -0.027 0.000 0.717 31 K HN 0.342 nan 8.250 nan 0.000 0.438 32 S N 0.135 115.782 115.700 -0.089 0.000 2.453 32 S HA 0.007 4.477 4.470 -0.000 0.000 0.231 32 S C 1.541 176.103 174.600 -0.063 0.000 1.005 32 S CA 0.324 58.476 58.200 -0.080 0.000 0.949 32 S CB -0.025 63.108 63.200 -0.113 0.000 0.774 32 S HN 0.199 nan 8.310 nan 0.000 0.510 33 R N 1.419 121.883 120.500 -0.060 0.000 2.356 33 R HA 0.271 4.610 4.340 -0.000 0.000 0.234 33 R C -0.200 176.082 176.300 -0.030 0.000 0.929 33 R CA 0.039 56.120 56.100 -0.032 0.000 1.084 33 R CB -1.021 29.288 30.300 0.015 0.000 1.105 33 R HN 0.408 nan 8.270 nan 0.000 0.515 34 N N 0.037 118.723 118.700 -0.022 0.000 2.776 34 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 34 N C 0.255 175.762 175.510 -0.006 0.000 1.112 34 N CA 0.606 53.652 53.050 -0.006 0.000 0.733 34 N CB -1.628 36.855 38.487 -0.007 0.000 1.097 34 N HN 0.278 nan 8.380 nan 0.000 0.558 35 L N -0.513 120.701 121.223 -0.016 0.000 2.592 35 L HA 0.145 4.484 4.340 -0.000 0.000 0.227 35 L C 1.445 178.341 176.870 0.044 0.000 1.127 35 L CA 1.222 56.049 54.840 -0.022 0.000 0.884 35 L CB -0.030 41.980 42.059 -0.082 0.000 1.065 35 L HN 0.321 nan 8.230 nan 0.000 0.457 36 T N -5.349 109.256 114.554 0.086 0.000 3.252 36 T HA 0.100 4.450 4.350 -0.000 0.000 0.286 36 T C 1.269 176.102 174.700 0.220 0.000 1.013 36 T CA -0.432 61.776 62.100 0.180 0.000 0.914 36 T CB 0.439 69.430 68.868 0.206 0.000 1.131 36 T HN 0.055 nan 8.240 nan 0.000 0.529 37 K N 1.421 121.903 120.400 0.136 0.000 1.991 37 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 37 K C 0.824 177.542 176.600 0.196 0.000 1.045 37 K CA 1.708 58.079 56.287 0.140 0.000 0.937 37 K CB 0.083 32.621 32.500 0.063 0.000 0.720 37 K HN 0.249 nan 8.250 nan 0.000 0.438 38 D N -0.292 120.121 120.400 0.022 0.000 2.449 38 D HA 0.059 4.699 4.640 -0.000 0.000 0.210 38 D C -0.024 175.861 176.300 -0.690 0.000 1.094 38 D CA 0.138 54.029 54.000 -0.181 0.000 0.846 38 D CB 0.774 41.508 40.800 -0.110 0.000 1.003 38 D HN 0.308 nan 8.370 nan 0.000 0.504 39 R N -1.135 119.074 120.500 -0.485 0.000 2.716 39 R HA 0.513 4.853 4.340 -0.000 0.000 0.271 39 R C -1.217 175.055 176.300 -0.047 0.000 1.028 39 R CA -0.752 55.043 56.100 -0.509 0.000 0.883 39 R CB 0.380 30.501 30.300 -0.298 0.000 1.250 39 R HN -0.211 nan 8.270 nan 0.000 0.465 40 c N 1.719 120.370 118.600 0.085 0.000 2.464 40 c HA 0.233 4.803 4.570 -0.000 0.000 0.370 40 c C 0.604 174.780 174.090 0.144 0.000 1.267 40 c CA -0.340 56.100 56.329 0.184 0.000 1.781 40 c CB -0.381 42.211 42.510 0.137 0.000 2.431 40 c HN 0.676 nan 8.230 nan 0.000 0.556 41 K N 5.784 126.286 120.400 0.170 0.000 2.436 41 K HA 0.053 4.373 4.320 -0.000 0.000 0.282 41 K C -1.155 175.576 176.600 0.218 0.000 1.044 41 K CA -0.703 55.659 56.287 0.125 0.000 1.028 41 K CB 0.832 33.360 32.500 0.046 0.000 0.919 41 K HN 0.435 nan 8.250 nan 0.000 0.474 42 P HA -0.061 nan 4.420 nan 0.000 0.220 42 P C -0.229 177.177 177.300 0.176 0.000 1.152 42 P CA 0.540 63.721 63.100 0.134 0.000 0.812 42 P CB 0.339 32.080 31.700 0.068 0.000 0.792 43 V N -0.462 119.528 119.914 0.127 0.000 2.925 43 V HA 0.560 4.679 4.120 -0.000 0.000 0.311 43 V C -0.737 175.363 176.094 0.011 0.000 1.104 43 V CA -0.619 61.738 62.300 0.094 0.000 0.954 43 V CB 1.983 33.846 31.823 0.067 0.000 1.022 43 V HN -0.002 nan 8.190 nan 0.000 0.427 44 N N 0.286 118.949 118.700 -0.061 0.000 2.504 44 N HA 0.620 5.359 4.740 -0.000 0.000 0.268 44 N C -1.391 173.941 175.510 -0.297 0.000 1.184 44 N CA -0.282 52.633 53.050 -0.226 0.000 0.875 44 N CB 2.517 40.774 38.487 -0.384 0.000 1.630 44 N HN 0.695 nan 8.380 nan 0.000 0.486 45 T N 1.951 116.214 114.554 -0.486 0.000 2.824 45 T HA 0.554 4.903 4.350 -0.000 0.000 0.282 45 T C -1.070 173.215 174.700 -0.692 0.000 0.993 45 T CA -0.212 61.562 62.100 -0.544 0.000 0.967 45 T CB 0.291 68.652 68.868 -0.845 0.000 0.960 45 T HN 0.241 nan 8.240 nan 0.000 0.441 46 F N 1.511 121.298 119.950 -0.271 0.000 2.450 46 F HA 0.616 5.144 4.527 0.001 0.000 0.332 46 F C 0.026 175.554 175.800 -0.454 0.000 1.093 46 F CA -0.969 56.851 58.000 -0.300 0.000 1.003 46 F CB 1.531 40.445 39.000 -0.144 0.000 1.151 46 F HN 0.171 nan 8.300 nan 0.000 0.474 47 V N 3.145 122.919 119.914 -0.234 0.000 2.384 47 V HA 0.243 4.362 4.120 -0.000 0.000 0.287 47 V C -0.313 175.621 176.094 -0.267 0.000 1.020 47 V CA -0.846 61.325 62.300 -0.215 0.000 0.850 47 V CB 1.117 32.939 31.823 -0.001 0.000 0.987 47 V HN 0.624 nan 8.190 nan 0.000 0.436 48 H N 4.301 123.412 119.070 0.068 0.000 2.553 48 H HA 0.515 5.071 4.556 0.001 0.000 0.222 48 H C -0.160 175.196 175.328 0.045 0.000 1.779 48 H CA -0.149 55.925 56.048 0.043 0.000 1.241 48 H CB 0.219 29.977 29.762 -0.007 0.000 1.647 48 H HN 0.639 nan 8.280 nan 0.000 0.523 49 E N 0.417 120.689 120.200 0.118 0.000 2.446 49 E HA 0.199 4.549 4.350 -0.000 0.000 0.276 49 E C -0.139 176.517 176.600 0.094 0.000 0.969 49 E CA -0.795 55.666 56.400 0.101 0.000 0.800 49 E CB 1.750 31.505 29.700 0.093 0.000 1.341 49 E HN 0.339 nan 8.360 nan 0.000 0.460 50 S N 0.130 115.878 115.700 0.080 0.000 2.572 50 S HA 0.036 4.506 4.470 -0.000 0.000 0.279 50 S C 1.206 175.855 174.600 0.082 0.000 1.341 50 S CA -0.495 57.749 58.200 0.073 0.000 1.043 50 S CB 0.616 63.851 63.200 0.058 0.000 0.887 50 S HN 0.548 nan 8.310 nan 0.000 0.516 51 L N 2.825 124.097 121.223 0.081 0.000 2.042 51 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 51 L C 2.619 179.530 176.870 0.068 0.000 1.076 51 L CA 2.457 57.351 54.840 0.090 0.000 0.749 51 L CB -1.519 40.589 42.059 0.081 0.000 0.893 51 L HN 0.967 nan 8.230 nan 0.000 0.432 52 A N -0.926 121.925 122.820 0.052 0.000 1.908 52 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 52 A C 2.005 179.613 177.584 0.040 0.000 1.181 52 A CA 2.008 54.068 52.037 0.038 0.000 0.627 52 A CB -0.848 18.172 19.000 0.033 0.000 0.818 52 A HN 0.531 nan 8.150 nan 0.000 0.445 53 D N -0.540 119.892 120.400 0.053 0.000 2.144 53 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 53 D C 2.051 178.391 176.300 0.066 0.000 0.978 53 D CA 1.312 55.348 54.000 0.060 0.000 0.833 53 D CB -0.289 40.553 40.800 0.069 0.000 0.961 53 D HN 0.224 nan 8.370 nan 0.000 0.470 54 V N 0.705 120.668 119.914 0.082 0.000 2.379 54 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 54 V C 2.392 178.503 176.094 0.028 0.000 1.044 54 V CA 1.421 63.779 62.300 0.096 0.000 1.036 54 V CB -0.508 31.421 31.823 0.178 0.000 0.664 54 V HN 0.186 nan 8.190 nan 0.000 0.453 55 Q N 0.019 119.823 119.800 0.008 0.000 2.181 55 Q HA -0.184 4.156 4.340 -0.000 0.000 0.205 55 Q C 2.313 178.283 176.000 -0.051 0.000 0.980 55 Q CA 1.715 57.488 55.803 -0.049 0.000 0.862 55 Q CB -0.398 28.325 28.738 -0.027 0.000 0.905 55 Q HN 0.679 nan 8.270 nan 0.000 0.429 56 A N 0.234 123.046 122.820 -0.013 0.000 2.121 56 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 56 A C 2.215 179.790 177.584 -0.015 0.000 1.154 56 A CA 0.710 52.741 52.037 -0.011 0.000 0.679 56 A CB -0.328 18.680 19.000 0.013 0.000 0.795 56 A HN 0.202 nan 8.150 nan 0.000 0.458 57 V N -0.792 119.119 119.914 -0.004 0.000 2.469 57 V HA -0.334 3.786 4.120 -0.000 0.000 0.251 57 V C 2.390 178.456 176.094 -0.046 0.000 1.064 57 V CA 1.939 64.252 62.300 0.021 0.000 1.066 57 V CB -1.202 30.645 31.823 0.041 0.000 0.667 57 V HN 0.712 nan 8.190 nan 0.000 0.461 58 c N -0.085 118.399 118.600 -0.194 0.000 2.430 58 c HA -0.063 4.506 4.570 -0.000 0.000 0.288 58 c C 2.524 176.305 174.090 -0.515 0.000 1.448 58 c CA 1.133 57.166 56.329 -0.493 0.000 1.784 58 c CB -1.395 40.864 42.510 -0.417 0.000 1.776 58 c HN 0.566 nan 8.230 nan 0.000 0.547 59 S N -0.551 115.032 115.700 -0.194 0.000 2.554 59 S HA 0.104 4.573 4.470 -0.000 0.000 0.226 59 S C 0.851 175.462 174.600 0.018 0.000 0.980 59 S CA -0.018 58.127 58.200 -0.092 0.000 0.939 59 S CB 0.192 63.364 63.200 -0.048 0.000 0.832 59 S HN 0.703 nan 8.310 nan 0.000 0.486 60 Q N 1.210 121.071 119.800 0.103 0.000 3.042 60 Q HA 0.352 4.692 4.340 -0.000 0.000 0.201 60 Q C 0.042 176.207 176.000 0.275 0.000 1.156 60 Q CA -0.696 55.203 55.803 0.160 0.000 0.440 60 Q CB 0.316 29.145 28.738 0.153 0.000 5.406 60 Q HN 0.057 nan 8.270 nan 0.000 0.316 61 K N 2.036 122.564 120.400 0.213 0.000 2.349 61 K HA 0.050 4.370 4.320 -0.000 0.000 0.288 61 K C -0.587 176.017 176.600 0.006 0.000 1.058 61 K CA 0.062 56.419 56.287 0.117 0.000 0.953 61 K CB 0.260 32.797 32.500 0.062 0.000 0.997 61 K HN 0.412 nan 8.250 nan 0.000 0.477 62 N N 3.940 122.560 118.700 -0.132 0.000 2.442 62 N HA 0.109 4.849 4.740 -0.000 0.000 0.265 62 N C -0.749 174.567 175.510 -0.323 0.000 1.138 62 N CA -0.506 52.226 53.050 -0.531 0.000 0.956 62 N CB 0.715 38.991 38.487 -0.352 0.000 1.067 62 N HN 0.381 nan 8.380 nan 0.000 0.474 63 V N 0.559 120.264 119.914 -0.348 0.000 3.130 63 V HA 0.795 4.915 4.120 -0.000 0.000 0.310 63 V C -0.107 175.884 176.094 -0.172 0.000 1.158 63 V CA -1.224 60.960 62.300 -0.194 0.000 1.029 63 V CB 1.034 32.774 31.823 -0.139 0.000 1.057 63 V HN 0.681 nan 8.190 nan 0.000 0.436 64 A N 1.141 123.895 122.820 -0.111 0.000 2.477 64 A HA 0.518 4.838 4.320 -0.000 0.000 0.246 64 A C 0.574 178.115 177.584 -0.070 0.000 1.078 64 A CA -0.040 51.947 52.037 -0.083 0.000 0.770 64 A CB -0.367 18.599 19.000 -0.058 0.000 1.011 64 A HN 1.228 nan 8.150 nan 0.000 0.494 65 c N 1.766 120.332 118.600 -0.057 0.000 2.705 65 c HA 0.134 4.704 4.570 -0.000 0.000 0.382 65 c C 2.071 176.149 174.090 -0.021 0.000 1.322 65 c CA -0.491 55.819 56.329 -0.032 0.000 2.290 65 c CB -0.030 42.465 42.510 -0.025 0.000 2.650 65 c HN 1.000 nan 8.230 nan 0.000 0.695 66 K N 1.558 121.958 120.400 0.000 0.000 2.147 66 K HA -0.154 4.165 4.320 -0.000 0.000 0.205 66 K C 1.459 178.059 176.600 0.001 0.000 1.049 66 K CA 1.771 58.062 56.287 0.007 0.000 0.936 66 K CB -0.245 32.275 32.500 0.032 0.000 0.722 66 K HN 0.763 nan 8.250 nan 0.000 0.446 67 N N -0.266 118.429 118.700 -0.008 0.000 2.461 67 N HA -0.026 4.714 4.740 -0.000 0.000 0.188 67 N C 1.056 176.554 175.510 -0.021 0.000 1.134 67 N CA 1.136 54.176 53.050 -0.017 0.000 0.878 67 N CB 0.630 39.097 38.487 -0.033 0.000 0.972 67 N HN 0.275 nan 8.380 nan 0.000 0.456 68 G N -0.724 108.062 108.800 -0.024 0.000 2.201 68 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.212 68 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.212 68 G C -0.202 174.680 174.900 -0.030 0.000 0.994 68 G CA -0.069 45.016 45.100 -0.025 0.000 0.644 68 G HN 0.457 nan 8.290 nan 0.000 0.508 69 Q N 0.302 120.082 119.800 -0.034 0.000 2.474 69 Q HA 0.443 4.782 4.340 -0.000 0.000 0.256 69 Q C 1.512 177.488 176.000 -0.039 0.000 1.048 69 Q CA 1.085 56.868 55.803 -0.033 0.000 0.922 69 Q CB 0.485 29.201 28.738 -0.038 0.000 1.288 69 Q HN 0.502 nan 8.270 nan 0.000 0.484 70 T N -2.885 111.649 114.554 -0.034 0.000 3.084 70 T HA 0.057 4.407 4.350 -0.000 0.000 0.270 70 T C 0.332 174.992 174.700 -0.066 0.000 1.008 70 T CA -0.416 61.651 62.100 -0.056 0.000 0.900 70 T CB 0.013 68.854 68.868 -0.044 0.000 1.084 70 T HN 0.625 nan 8.240 nan 0.000 0.538 71 N N 0.948 119.642 118.700 -0.011 0.000 2.455 71 N HA 0.173 4.913 4.740 -0.000 0.000 0.258 71 N C -0.483 175.067 175.510 0.066 0.000 1.158 71 N CA -0.401 52.699 53.050 0.083 0.000 0.893 71 N CB -0.665 37.925 38.487 0.171 0.000 1.173 71 N HN 0.278 nan 8.380 nan 0.000 0.503 72 c N 0.444 118.965 118.600 -0.133 0.000 2.397 72 c HA 0.600 5.170 4.570 -0.000 0.000 0.343 72 c C -0.652 173.198 174.090 -0.401 0.000 1.188 72 c CA -0.429 55.841 56.329 -0.099 0.000 1.992 72 c CB 0.055 42.517 42.510 -0.081 0.000 2.358 72 c HN 0.432 nan 8.230 nan 0.000 0.518 73 Y N 0.671 120.943 120.300 -0.046 0.000 2.492 73 Y HA 0.510 5.060 4.550 -0.000 0.000 0.346 73 Y C -0.050 175.825 175.900 -0.041 0.000 0.997 73 Y CA -0.465 57.619 58.100 -0.027 0.000 1.025 73 Y CB 1.304 39.755 38.460 -0.014 0.000 1.263 73 Y HN 0.609 nan 8.280 nan 0.000 0.454 74 Q N 1.957 121.810 119.800 0.088 0.000 2.316 74 Q HA 0.514 4.854 4.340 -0.000 0.000 0.264 74 Q C -0.822 175.248 176.000 0.117 0.000 0.987 74 Q CA -0.902 54.932 55.803 0.051 0.000 0.852 74 Q CB 1.355 30.084 28.738 -0.015 0.000 1.287 74 Q HN 0.801 nan 8.270 nan 0.000 0.448 75 S N 2.925 118.714 115.700 0.148 0.000 2.549 75 S HA -0.029 4.441 4.470 -0.000 0.000 0.283 75 S C 0.570 175.348 174.600 0.297 0.000 1.320 75 S CA -0.462 57.864 58.200 0.211 0.000 1.058 75 S CB 0.512 63.827 63.200 0.192 0.000 0.882 75 S HN 0.788 nan 8.310 nan 0.000 0.498 76 Y N 3.917 124.304 120.300 0.146 0.000 2.181 76 Y HA -0.022 4.527 4.550 -0.002 0.000 0.288 76 Y C 0.998 177.056 175.900 0.262 0.000 1.146 76 Y CA 1.488 59.671 58.100 0.137 0.000 1.164 76 Y CB -0.331 38.182 38.460 0.089 0.000 0.982 76 Y HN 0.701 nan 8.280 nan 0.000 0.515 77 S N -0.167 115.662 115.700 0.214 0.000 2.690 77 S HA 0.345 4.815 4.470 -0.000 0.000 0.291 77 S C -0.065 174.467 174.600 -0.113 0.000 1.138 77 S CA -0.320 57.899 58.200 0.032 0.000 1.013 77 S CB 1.200 64.442 63.200 0.071 0.000 1.053 77 S HN 0.410 nan 8.310 nan 0.000 0.539 78 T N -0.012 114.310 114.554 -0.386 0.000 2.860 78 T HA 0.579 4.928 4.350 -0.000 0.000 0.299 78 T C -0.183 174.435 174.700 -0.136 0.000 1.045 78 T CA -0.469 61.371 62.100 -0.433 0.000 1.071 78 T CB 0.033 68.654 68.868 -0.412 0.000 0.985 78 T HN 0.477 nan 8.240 nan 0.000 0.537 79 M N 1.446 121.006 119.600 -0.066 0.000 2.591 79 M HA 0.378 4.857 4.480 -0.000 0.000 0.306 79 M C 0.101 176.417 176.300 0.027 0.000 1.190 79 M CA -0.921 54.385 55.300 0.011 0.000 0.889 79 M CB 2.559 35.195 32.600 0.060 0.000 1.728 79 M HN 0.741 nan 8.290 nan 0.000 0.458 80 S N 3.260 118.995 115.700 0.058 0.000 2.488 80 S HA 0.541 5.011 4.470 -0.000 0.000 0.278 80 S C -0.598 174.087 174.600 0.142 0.000 1.259 80 S CA -0.570 57.687 58.200 0.095 0.000 1.061 80 S CB -0.343 62.925 63.200 0.113 0.000 0.910 80 S HN 0.555 nan 8.310 nan 0.000 0.491 81 I N 1.801 122.445 120.570 0.123 0.000 3.042 81 I HA 0.702 4.872 4.170 -0.000 0.000 0.310 81 I C -0.840 175.341 176.117 0.106 0.000 1.117 81 I CA -0.800 60.535 61.300 0.059 0.000 1.003 81 I CB 2.446 40.460 38.000 0.024 0.000 1.228 81 I HN 0.315 nan 8.210 nan 0.000 0.443 82 T N 1.964 116.565 114.554 0.078 0.000 2.812 82 T HA 0.296 4.646 4.350 -0.000 0.000 0.282 82 T C -1.080 173.684 174.700 0.106 0.000 0.990 82 T CA -0.154 62.018 62.100 0.121 0.000 0.960 82 T CB 1.247 70.218 68.868 0.171 0.000 0.948 82 T HN 0.750 nan 8.240 nan 0.000 0.438 83 D N 1.621 122.070 120.400 0.081 0.000 2.249 83 D HA 0.408 5.048 4.640 -0.000 0.000 0.246 83 D C -0.677 175.692 176.300 0.115 0.000 1.114 83 D CA -0.304 53.733 54.000 0.063 0.000 0.854 83 D CB 0.525 41.357 40.800 0.054 0.000 1.132 83 D HN 0.461 nan 8.370 nan 0.000 0.461 84 c N 4.644 123.309 118.600 0.109 0.000 2.322 84 c HA 0.631 5.201 4.570 -0.000 0.000 0.324 84 c C -0.092 174.123 174.090 0.208 0.000 1.284 84 c CA -0.799 55.626 56.329 0.160 0.000 1.606 84 c CB 0.264 42.817 42.510 0.072 0.000 2.251 84 c HN 0.588 nan 8.230 nan 0.000 0.502 85 R N 1.749 122.422 120.500 0.288 0.000 2.575 85 R HA 0.340 4.679 4.340 -0.000 0.000 0.293 85 R C -0.611 175.809 176.300 0.200 0.000 0.983 85 R CA -0.581 55.664 56.100 0.241 0.000 0.887 85 R CB 1.785 32.159 30.300 0.123 0.000 1.184 85 R HN 0.746 nan 8.270 nan 0.000 0.445 86 E N 1.883 122.098 120.200 0.025 0.000 2.568 86 E HA -0.066 4.284 4.350 -0.000 0.000 0.262 86 E C 0.257 176.772 176.600 -0.142 0.000 0.961 86 E CA 0.701 56.922 56.400 -0.299 0.000 0.945 86 E CB 0.632 30.194 29.700 -0.230 0.000 0.924 86 E HN 0.504 nan 8.360 nan 0.000 0.467 87 T N -0.073 114.382 114.554 -0.166 0.000 2.788 87 T HA 0.176 4.526 4.350 -0.000 0.000 0.287 87 T C 1.395 176.055 174.700 -0.068 0.000 1.007 87 T CA -0.439 61.615 62.100 -0.078 0.000 1.005 87 T CB 1.323 70.151 68.868 -0.066 0.000 1.012 87 T HN 0.502 nan 8.240 nan 0.000 0.530 88 G N 0.377 109.154 108.800 -0.037 0.000 2.422 88 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 88 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 88 G C 1.661 176.540 174.900 -0.034 0.000 1.146 88 G CA 0.864 45.946 45.100 -0.029 0.000 0.769 88 G HN 0.958 nan 8.290 nan 0.000 0.547 89 S N -0.437 115.240 115.700 -0.038 0.000 2.558 89 S HA 0.238 4.708 4.470 -0.000 0.000 0.217 89 S C 1.246 175.817 174.600 -0.048 0.000 0.975 89 S CA 0.500 58.679 58.200 -0.034 0.000 0.912 89 S CB -0.034 63.150 63.200 -0.028 0.000 0.776 89 S HN 0.242 nan 8.310 nan 0.000 0.526 90 S N 1.867 117.520 115.700 -0.078 0.000 2.626 90 S HA 0.225 4.695 4.470 -0.000 0.000 0.303 90 S C -0.399 174.167 174.600 -0.058 0.000 1.256 90 S CA -0.037 58.100 58.200 -0.106 0.000 1.069 90 S CB 0.015 63.088 63.200 -0.212 0.000 0.807 90 S HN 0.547 nan 8.310 nan 0.000 0.500 91 K N 4.290 124.672 120.400 -0.030 0.000 2.656 91 K HA 0.226 4.546 4.320 -0.000 0.000 0.253 91 K C -1.490 175.139 176.600 0.050 0.000 1.002 91 K CA -0.591 55.706 56.287 0.016 0.000 0.880 91 K CB 0.593 33.097 32.500 0.007 0.000 1.232 91 K HN 0.645 nan 8.250 nan 0.000 0.456 92 Y N 5.972 126.259 120.300 -0.022 0.000 2.805 92 Y HA 0.057 4.606 4.550 -0.001 0.000 0.331 92 Y C -1.438 174.459 175.900 -0.006 0.000 1.241 92 Y CA -0.317 57.778 58.100 -0.007 0.000 1.546 92 Y CB 0.817 39.278 38.460 0.001 0.000 1.248 92 Y HN 0.539 nan 8.280 nan 0.000 0.559 93 P HA 0.126 nan 4.420 nan 0.000 0.259 93 P C -1.128 175.964 177.300 -0.346 0.000 1.530 93 P CA 0.158 62.709 63.100 -0.916 0.000 1.022 93 P CB 0.239 31.385 31.700 -0.924 0.000 1.514 94 N N 0.656 119.255 118.700 -0.168 0.000 3.091 94 N HA 0.150 4.890 4.740 -0.000 0.000 0.255 94 N C -0.374 175.105 175.510 -0.051 0.000 1.204 94 N CA -0.253 52.744 53.050 -0.089 0.000 0.990 94 N CB 0.566 39.011 38.487 -0.069 0.000 1.260 94 N HN 0.114 nan 8.380 nan 0.000 0.502 95 c N 1.331 119.921 118.600 -0.016 0.000 2.605 95 c HA 0.690 5.260 4.570 -0.000 0.000 0.404 95 c C 0.904 174.954 174.090 -0.067 0.000 1.284 95 c CA -0.448 55.866 56.329 -0.025 0.000 2.199 95 c CB -0.062 42.528 42.510 0.134 0.000 2.647 95 c HN 0.634 nan 8.230 nan 0.000 0.604 96 A N 2.457 125.121 122.820 -0.259 0.000 2.459 96 A HA 0.766 5.086 4.320 -0.000 0.000 0.296 96 A C -1.623 175.745 177.584 -0.359 0.000 1.039 96 A CA -0.376 51.565 52.037 -0.159 0.000 0.698 96 A CB 0.736 19.682 19.000 -0.090 0.000 1.261 96 A HN 0.783 nan 8.150 nan 0.000 0.405 97 Y N 0.835 121.152 120.300 0.029 0.000 2.462 97 Y HA 0.532 5.082 4.550 0.001 0.000 0.346 97 Y C 0.330 176.256 175.900 0.044 0.000 0.976 97 Y CA -0.611 57.514 58.100 0.041 0.000 1.044 97 Y CB 2.256 40.748 38.460 0.054 0.000 1.230 97 Y HN 0.686 nan 8.280 nan 0.000 0.455 98 K N 1.893 122.402 120.400 0.181 0.000 2.258 98 K HA 0.341 4.660 4.320 -0.000 0.000 0.284 98 K C -0.863 175.833 176.600 0.160 0.000 1.051 98 K CA -0.217 56.150 56.287 0.133 0.000 0.923 98 K CB 0.623 33.174 32.500 0.086 0.000 1.046 98 K HN 0.702 nan 8.250 nan 0.000 0.474 99 T N 3.174 117.812 114.554 0.141 0.000 2.817 99 T HA 0.196 4.546 4.350 -0.000 0.000 0.293 99 T C -0.638 174.117 174.700 0.092 0.000 0.964 99 T CA -0.162 62.024 62.100 0.144 0.000 1.085 99 T CB 1.192 70.153 68.868 0.155 0.000 0.921 99 T HN 0.514 nan 8.240 nan 0.000 0.502 100 T N 4.437 119.040 114.554 0.083 0.000 2.840 100 T HA 0.303 4.652 4.350 -0.000 0.000 0.287 100 T C -0.149 174.571 174.700 0.033 0.000 0.991 100 T CA -0.765 61.365 62.100 0.050 0.000 0.964 100 T CB 1.379 70.279 68.868 0.053 0.000 0.954 100 T HN 0.490 nan 8.240 nan 0.000 0.438 101 Q N 1.486 121.290 119.800 0.006 0.000 2.352 101 Q HA 0.646 4.986 4.340 -0.000 0.000 0.260 101 Q C -0.338 175.668 176.000 0.010 0.000 0.976 101 Q CA -0.404 55.393 55.803 -0.008 0.000 0.881 101 Q CB 1.217 29.932 28.738 -0.038 0.000 1.235 101 Q HN 0.814 nan 8.270 nan 0.000 0.419 102 A N 2.842 125.674 122.820 0.020 0.000 2.609 102 A HA 0.611 4.931 4.320 -0.000 0.000 0.291 102 A C -1.448 176.147 177.584 0.019 0.000 1.096 102 A CA -0.876 51.174 52.037 0.021 0.000 0.684 102 A CB 1.542 20.562 19.000 0.032 0.000 1.282 102 A HN 0.811 nan 8.150 nan 0.000 0.412 103 N N 0.464 119.166 118.700 0.003 0.000 2.540 103 N HA 0.520 5.260 4.740 -0.000 0.000 0.275 103 N C -1.330 174.154 175.510 -0.043 0.000 1.053 103 N CA -0.419 52.621 53.050 -0.017 0.000 0.876 103 N CB 1.647 40.115 38.487 -0.031 0.000 1.284 103 N HN 0.552 nan 8.380 nan 0.000 0.518 104 K N 0.630 121.002 120.400 -0.047 0.000 2.536 104 K HA 0.371 4.691 4.320 -0.000 0.000 0.269 104 K C -1.097 175.449 176.600 -0.090 0.000 0.965 104 K CA -0.901 55.357 56.287 -0.049 0.000 0.860 104 K CB 1.845 34.371 32.500 0.044 0.000 1.423 104 K HN 0.426 nan 8.250 nan 0.000 0.438 105 H N 1.882 120.965 119.070 0.023 0.000 2.848 105 H HA 0.143 4.700 4.556 0.001 0.000 0.341 105 H C 0.281 175.624 175.328 0.026 0.000 1.060 105 H CA 0.279 56.339 56.048 0.020 0.000 1.444 105 H CB 0.512 30.272 29.762 -0.003 0.000 1.446 105 H HN 0.482 nan 8.280 nan 0.000 0.583 106 I N 0.433 121.080 120.570 0.130 0.000 2.577 106 I HA 0.507 4.677 4.170 -0.000 0.000 0.305 106 I C -0.383 175.676 176.117 -0.097 0.000 0.986 106 I CA -0.864 60.445 61.300 0.015 0.000 1.189 106 I CB 1.445 39.503 38.000 0.097 0.000 1.355 106 I HN 0.313 nan 8.210 nan 0.000 0.476 107 I N 5.517 125.900 120.570 -0.310 0.000 2.436 107 I HA 0.492 4.661 4.170 -0.000 0.000 0.289 107 I C -0.517 175.370 176.117 -0.382 0.000 1.010 107 I CA -0.937 60.218 61.300 -0.241 0.000 1.098 107 I CB 2.035 39.932 38.000 -0.170 0.000 1.266 107 I HN 0.556 nan 8.210 nan 0.000 0.434 108 V N 2.614 122.410 119.914 -0.196 0.000 2.914 108 V HA 0.916 5.035 4.120 -0.000 0.000 0.314 108 V C -0.070 176.001 176.094 -0.038 0.000 1.084 108 V CA -0.758 61.442 62.300 -0.167 0.000 0.963 108 V CB 1.655 33.381 31.823 -0.162 0.000 1.025 108 V HN 0.753 nan 8.190 nan 0.000 0.432 109 A N 1.968 124.794 122.820 0.010 0.000 2.310 109 A HA 0.766 5.085 4.320 -0.000 0.000 0.299 109 A C -0.112 177.415 177.584 -0.094 0.000 1.147 109 A CA -0.287 51.765 52.037 0.026 0.000 0.818 109 A CB 0.532 19.573 19.000 0.068 0.000 1.096 109 A HN 1.169 nan 8.150 nan 0.000 0.495 110 c N 1.146 119.653 118.600 -0.155 0.000 2.563 110 c HA 0.839 5.409 4.570 -0.000 0.000 0.314 110 c C -0.008 173.765 174.090 -0.529 0.000 1.199 110 c CA -0.436 55.578 56.329 -0.524 0.000 1.564 110 c CB 1.018 42.958 42.510 -0.949 0.000 2.173 110 c HN 0.971 nan 8.230 nan 0.000 0.485 111 E N 0.279 120.176 120.200 -0.505 0.000 2.407 111 E HA 0.598 4.948 4.350 -0.000 0.000 0.279 111 E C -0.362 176.229 176.600 -0.015 0.000 1.012 111 E CA -0.220 56.112 56.400 -0.113 0.000 0.800 111 E CB 2.411 32.093 29.700 -0.030 0.000 1.276 111 E HN 1.272 nan 8.360 nan 0.000 0.452 112 G N 1.657 110.554 108.800 0.162 0.000 2.525 112 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.685 112 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.685 112 G C -1.299 173.686 174.900 0.143 0.000 1.290 112 G CA -0.611 44.553 45.100 0.107 0.000 0.915 112 G HN 0.473 nan 8.290 nan 0.000 0.548 113 N N 1.276 120.022 118.700 0.076 0.000 2.617 113 N HA 0.602 5.342 4.740 -0.000 0.000 0.263 113 N C -1.582 173.950 175.510 0.036 0.000 1.074 113 N CA -1.013 52.072 53.050 0.058 0.000 0.841 113 N CB 1.068 39.575 38.487 0.033 0.000 1.221 113 N HN 0.713 nan 8.380 nan 0.000 0.529 114 P HA 0.146 nan 4.420 nan 0.000 0.274 114 P C -1.063 176.290 177.300 0.088 0.000 1.231 114 P CA -0.207 62.923 63.100 0.050 0.000 0.790 114 P CB 0.588 32.304 31.700 0.026 0.000 0.951 115 Y N 2.500 122.762 120.300 -0.065 0.000 2.539 115 Y HA 0.357 4.907 4.550 -0.000 0.000 0.352 115 Y C 0.083 175.913 175.900 -0.116 0.000 1.004 115 Y CA -0.295 57.752 58.100 -0.089 0.000 1.278 115 Y CB -0.090 38.305 38.460 -0.108 0.000 1.136 115 Y HN 0.251 nan 8.280 nan 0.000 0.528 116 V N 3.975 123.710 119.914 -0.299 0.000 3.130 116 V HA 0.731 4.851 4.120 -0.000 0.000 0.310 116 V C -2.952 172.880 176.094 -0.438 0.000 1.158 116 V CA -3.336 58.780 62.300 -0.306 0.000 1.029 116 V CB 1.922 33.643 31.823 -0.170 0.000 1.057 116 V HN 0.477 nan 8.190 nan 0.000 0.436 117 P HA 0.226 nan 4.420 nan 0.000 0.264 117 P C 0.498 177.424 177.300 -0.623 0.000 1.193 117 P CA 0.410 63.068 63.100 -0.737 0.000 0.763 117 P CB 0.862 31.756 31.700 -1.342 0.000 0.810 118 V N -0.185 119.539 119.914 -0.316 0.000 3.502 118 V HA 0.367 4.487 4.120 -0.000 0.000 0.288 118 V C 0.029 176.261 176.094 0.230 0.000 1.461 118 V CA 0.297 62.581 62.300 -0.026 0.000 1.029 118 V CB -0.765 31.052 31.823 -0.010 0.000 0.843 118 V HN 0.540 nan 8.190 nan 0.000 0.438 119 H N -0.141 118.996 119.070 0.112 0.000 3.026 119 H HA 0.553 5.110 4.556 0.000 0.000 0.352 119 H C -1.832 173.643 175.328 0.245 0.000 1.090 119 H CA -0.829 55.348 56.048 0.215 0.000 1.268 119 H CB 1.834 31.646 29.762 0.084 0.000 1.816 119 H HN 0.164 nan 8.280 nan 0.000 0.518 120 F N 4.619 124.316 119.950 -0.422 0.000 2.421 120 F HA 0.200 4.727 4.527 -0.001 0.000 0.358 120 F C 0.502 175.939 175.800 -0.606 0.000 1.115 120 F CA 0.019 57.733 58.000 -0.476 0.000 1.160 120 F CB 0.860 39.266 39.000 -0.990 0.000 1.123 120 F HN 0.784 nan 8.300 nan 0.000 0.508 121 D N 3.523 123.593 120.400 -0.550 0.000 2.369 121 D HA 0.389 5.029 4.640 -0.000 0.000 0.231 121 D C -0.392 175.819 176.300 -0.149 0.000 0.967 121 D CA 0.926 54.821 54.000 -0.175 0.000 0.905 121 D CB 0.518 41.304 40.800 -0.023 0.000 1.044 121 D HN 0.565 nan 8.370 nan 0.000 0.487 122 A N -0.927 121.683 122.820 -0.349 0.000 2.601 122 A HA 0.602 4.921 4.320 -0.000 0.000 0.291 122 A C -1.382 176.142 177.584 -0.101 0.000 1.075 122 A CA -0.422 51.555 52.037 -0.099 0.000 0.671 122 A CB 1.107 20.078 19.000 -0.050 0.000 1.277 122 A HN 0.130 nan 8.150 nan 0.000 0.417 123 S N -0.190 115.570 115.700 0.100 0.000 2.500 123 S HA 0.849 5.319 4.470 -0.000 0.000 0.301 123 S C -0.107 174.543 174.600 0.083 0.000 1.092 123 S CA -0.014 58.257 58.200 0.119 0.000 1.030 123 S CB 1.008 64.330 63.200 0.203 0.000 1.031 123 S HN 2.195 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.968 119.914 0.090 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 124 V CA 0.000 62.351 62.300 0.084 0.000 1.235 124 V CB 0.000 31.852 31.823 0.048 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556