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 3euy_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTXXX 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 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 2.309 122.517 120.200 0.013 0.000 2.383 2 E HA 0.280 4.630 4.350 0.000 0.000 0.264 2 E C -0.160 176.451 176.600 0.017 0.000 1.050 2 E CA -0.470 55.939 56.400 0.015 0.000 0.896 2 E CB 0.485 30.195 29.700 0.016 0.000 0.982 2 E HN 0.646 nan 8.360 nan 0.000 0.424 3 T N -0.491 114.073 114.554 0.017 0.000 2.766 3 T HA 0.318 4.668 4.350 0.000 0.000 0.295 3 T C 1.238 175.948 174.700 0.016 0.000 1.024 3 T CA -0.282 61.826 62.100 0.014 0.000 1.018 3 T CB 1.321 70.196 68.868 0.011 0.000 1.002 3 T HN 0.627 nan 8.240 nan 0.000 0.532 4 A N 0.891 123.712 122.820 0.002 0.000 1.933 4 A HA 0.173 4.493 4.320 0.000 0.000 0.218 4 A C 2.631 180.215 177.584 0.001 0.000 1.175 4 A CA 1.747 53.775 52.037 -0.016 0.000 0.628 4 A CB -1.519 17.443 19.000 -0.064 0.000 0.814 4 A HN 1.213 nan 8.150 nan 0.000 0.444 5 A N -0.286 122.532 122.820 -0.003 0.000 1.930 5 A HA 0.228 4.548 4.320 0.000 0.000 0.217 5 A C 2.452 180.095 177.584 0.099 0.000 1.175 5 A CA 1.835 53.884 52.037 0.021 0.000 0.627 5 A CB -0.847 18.144 19.000 -0.016 0.000 0.815 5 A HN 0.999 nan 8.150 nan 0.000 0.443 6 A N -0.285 122.574 122.820 0.065 0.000 1.930 6 A HA -0.103 4.217 4.320 0.000 0.000 0.217 6 A C 2.105 179.730 177.584 0.069 0.000 1.175 6 A CA 1.801 53.876 52.037 0.064 0.000 0.627 6 A CB -0.379 18.643 19.000 0.037 0.000 0.815 6 A HN 0.530 nan 8.150 nan 0.000 0.443 7 K N -1.411 119.030 120.400 0.068 0.000 2.097 7 K HA -0.130 4.190 4.320 0.000 0.000 0.205 7 K C 1.754 178.396 176.600 0.069 0.000 1.050 7 K CA 1.467 57.784 56.287 0.050 0.000 0.938 7 K CB -0.301 32.230 32.500 0.050 0.000 0.718 7 K HN 0.427 nan 8.250 nan 0.000 0.442 8 F N 2.181 122.140 119.950 0.015 0.000 2.134 8 F HA -0.141 4.386 4.527 0.000 0.000 0.299 8 F C 1.825 177.675 175.800 0.083 0.000 1.097 8 F CA 1.613 59.671 58.000 0.096 0.000 1.264 8 F CB 0.011 39.054 39.000 0.071 0.000 1.001 8 F HN 0.098 nan 8.300 nan 0.000 0.479 9 E N 0.048 120.356 120.200 0.180 0.000 2.077 9 E HA -0.274 4.076 4.350 0.000 0.000 0.193 9 E C 2.339 178.916 176.600 -0.038 0.000 0.989 9 E CA 1.289 57.737 56.400 0.080 0.000 0.800 9 E CB -0.323 29.455 29.700 0.129 0.000 0.746 9 E HN 0.418 nan 8.360 nan 0.000 0.452 10 R N 1.035 121.512 120.500 -0.039 0.000 2.073 10 R HA -0.168 4.172 4.340 0.000 0.000 0.234 10 R C 2.161 178.391 176.300 -0.117 0.000 1.134 10 R CA 1.607 57.676 56.100 -0.053 0.000 0.952 10 R CB 0.037 30.313 30.300 -0.039 0.000 0.850 10 R HN 0.183 nan 8.270 nan 0.000 0.433 11 Q N -1.435 118.185 119.800 -0.300 0.000 2.245 11 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 11 Q C 0.900 176.271 176.000 -1.048 0.000 0.955 11 Q CA 0.887 56.304 55.803 -0.643 0.000 0.870 11 Q CB 0.397 28.627 28.738 -0.848 0.000 0.945 11 Q HN 0.610 nan 8.270 nan 0.000 0.461 12 H N -2.152 116.609 119.070 -0.514 0.000 3.360 12 H HA 0.251 4.807 4.556 0.000 0.000 0.262 12 H C 0.073 175.219 175.328 -0.304 0.000 1.149 12 H CA -0.043 55.616 56.048 -0.648 0.000 1.181 12 H CB 0.904 30.056 29.762 -1.016 0.000 1.564 12 H HN 0.091 nan 8.280 nan 0.000 0.565 13 M N 1.411 120.975 119.600 -0.060 0.000 2.238 13 M HA 0.238 4.718 4.480 0.000 0.000 0.350 13 M C -0.511 175.847 176.300 0.097 0.000 1.138 13 M CA -0.101 55.225 55.300 0.043 0.000 1.040 13 M CB 1.641 34.281 32.600 0.066 0.000 1.639 13 M HN -0.018 nan 8.290 nan 0.000 0.451 14 D N 0.869 121.320 120.400 0.086 0.000 2.934 14 D HA 0.264 4.904 4.640 0.000 0.000 0.249 14 D C 0.165 176.562 176.300 0.162 0.000 1.293 14 D CA 0.030 54.086 54.000 0.093 0.000 0.812 14 D CB 0.682 41.528 40.800 0.077 0.000 1.439 14 D HN 0.437 nan 8.370 nan 0.000 0.555 15 S N -0.644 115.125 115.700 0.115 0.000 2.423 15 S HA -0.122 4.348 4.470 0.000 0.000 0.231 15 S C 1.943 176.603 174.600 0.101 0.000 1.014 15 S CA 1.280 59.549 58.200 0.115 0.000 0.965 15 S CB 0.095 63.344 63.200 0.082 0.000 0.785 15 S HN 0.584 nan 8.310 nan 0.000 0.495 16 S N 1.341 117.088 115.700 0.079 0.000 2.317 16 S HA 0.030 4.500 4.470 0.000 0.000 0.212 16 S C 1.166 175.793 174.600 0.046 0.000 1.030 16 S CA 0.538 58.767 58.200 0.049 0.000 0.970 16 S CB -0.813 62.404 63.200 0.028 0.000 0.928 16 S HN 0.341 nan 8.310 nan 0.000 0.451 22 S N 1.509 117.215 115.700 0.010 0.000 2.598 22 S HA 0.211 4.681 4.470 0.000 0.000 0.256 22 S C 1.223 175.867 174.600 0.073 0.000 1.350 22 S CA 0.402 58.625 58.200 0.038 0.000 0.984 22 S CB 0.353 63.582 63.200 0.048 0.000 0.930 22 S HN 1.141 nan 8.310 nan 0.000 0.577 23 S N -0.227 115.508 115.700 0.059 0.000 2.607 23 S HA 0.028 4.498 4.470 0.000 0.000 0.224 23 S C 1.131 175.787 174.600 0.094 0.000 0.969 23 S CA 0.282 58.526 58.200 0.072 0.000 0.927 23 S CB -0.659 62.571 63.200 0.049 0.000 0.772 23 S HN 0.765 nan 8.310 nan 0.000 0.533 24 N N -0.067 118.689 118.700 0.094 0.000 2.254 24 N HA 0.080 4.820 4.740 0.000 0.000 0.190 24 N C 1.014 176.576 175.510 0.087 0.000 1.107 24 N CA -0.034 53.062 53.050 0.078 0.000 0.869 24 N CB -0.056 38.457 38.487 0.043 0.000 0.983 24 N HN 0.506 nan 8.380 nan 0.000 0.487 25 Y N 1.590 121.885 120.300 -0.009 0.000 2.030 25 Y HA -0.387 4.163 4.550 0.000 0.000 0.272 25 Y C 2.526 178.394 175.900 -0.053 0.000 1.185 25 Y CA 2.061 60.136 58.100 -0.041 0.000 1.120 25 Y CB -0.599 37.840 38.460 -0.035 0.000 0.955 25 Y HN 0.087 nan 8.280 nan 0.000 0.495 26 c N 0.782 119.464 118.600 0.137 0.000 2.425 26 c HA -0.185 4.385 4.570 0.000 0.000 0.277 26 c C 2.502 176.548 174.090 -0.075 0.000 1.280 26 c CA 1.230 57.566 56.329 0.011 0.000 1.744 26 c CB -1.441 41.165 42.510 0.161 0.000 1.989 26 c HN 0.647 nan 8.230 nan 0.000 0.491 27 N N 0.742 119.480 118.700 0.064 0.000 2.104 27 N HA -0.140 4.600 4.740 0.000 0.000 0.190 27 N C 1.811 177.311 175.510 -0.017 0.000 1.024 27 N CA 1.397 54.512 53.050 0.108 0.000 0.853 27 N CB -0.440 38.108 38.487 0.102 0.000 1.008 27 N HN 0.679 nan 8.380 nan 0.000 0.424 28 Q N -0.469 119.266 119.800 -0.109 0.000 2.062 28 Q HA 0.102 4.442 4.340 0.000 0.000 0.196 28 Q C 2.000 177.849 176.000 -0.252 0.000 0.967 28 Q CA 0.778 56.484 55.803 -0.161 0.000 0.832 28 Q CB -0.006 28.630 28.738 -0.171 0.000 0.899 28 Q HN 0.246 nan 8.270 nan 0.000 0.442 29 M N 0.059 119.390 119.600 -0.448 0.000 2.086 29 M HA -0.105 4.375 4.480 0.000 0.000 0.261 29 M C 2.123 178.251 176.300 -0.287 0.000 1.067 29 M CA 1.343 56.306 55.300 -0.561 0.000 1.116 29 M CB -0.666 31.230 32.600 -1.175 0.000 1.348 29 M HN 0.309 nan 8.290 nan 0.000 0.407 30 M N -0.234 119.236 119.600 -0.217 0.000 2.202 30 M HA -0.203 4.277 4.480 0.000 0.000 0.262 30 M C 2.050 178.305 176.300 -0.075 0.000 1.063 30 M CA 1.545 56.750 55.300 -0.159 0.000 1.097 30 M CB -1.233 31.085 32.600 -0.469 0.000 1.382 30 M HN 0.288 nan 8.290 nan 0.000 0.413 31 K N 0.181 120.540 120.400 -0.068 0.000 2.067 31 K HA -0.067 4.253 4.320 0.000 0.000 0.203 31 K C 2.091 178.661 176.600 -0.050 0.000 1.048 31 K CA 1.456 57.725 56.287 -0.030 0.000 0.954 31 K CB 0.113 32.601 32.500 -0.021 0.000 0.737 31 K HN 0.330 nan 8.250 nan 0.000 0.444 32 S N 0.465 116.111 115.700 -0.090 0.000 2.419 32 S HA -0.034 4.436 4.470 0.000 0.000 0.233 32 S C 1.584 176.140 174.600 -0.074 0.000 1.016 32 S CA 0.503 58.649 58.200 -0.090 0.000 0.974 32 S CB -0.119 63.005 63.200 -0.128 0.000 0.786 32 S HN 0.205 nan 8.310 nan 0.000 0.492 33 R N 1.587 122.045 120.500 -0.070 0.000 2.334 33 R HA 0.268 4.608 4.340 0.000 0.000 0.220 33 R C -0.066 176.218 176.300 -0.027 0.000 0.917 33 R CA -0.074 56.003 56.100 -0.038 0.000 1.073 33 R CB -1.081 29.226 30.300 0.012 0.000 1.056 33 R HN 0.435 nan 8.270 nan 0.000 0.506 34 N N 0.842 119.530 118.700 -0.021 0.000 2.735 34 N HA -0.183 4.557 4.740 0.000 0.000 0.248 34 N C 0.219 175.730 175.510 0.002 0.000 1.083 34 N CA 0.535 53.583 53.050 -0.004 0.000 0.703 34 N CB -1.289 37.196 38.487 -0.003 0.000 1.005 34 N HN 0.296 nan 8.380 nan 0.000 0.550 35 L N -0.524 120.698 121.223 -0.001 0.000 2.607 35 L HA 0.095 4.435 4.340 0.000 0.000 0.228 35 L C 1.479 178.387 176.870 0.063 0.000 1.123 35 L CA 1.043 55.882 54.840 -0.002 0.000 0.890 35 L CB 0.134 42.158 42.059 -0.058 0.000 1.103 35 L HN 0.249 nan 8.230 nan 0.000 0.468 36 T N -5.334 109.279 114.554 0.098 0.000 3.288 36 T HA 0.103 4.453 4.350 0.000 0.000 0.293 36 T C 1.167 176.000 174.700 0.222 0.000 1.008 36 T CA -0.456 61.758 62.100 0.189 0.000 0.929 36 T CB 0.455 69.445 68.868 0.204 0.000 1.152 36 T HN 0.053 nan 8.240 nan 0.000 0.517 37 K N 1.619 122.108 120.400 0.148 0.000 1.984 37 K HA -0.068 4.252 4.320 0.000 0.000 0.209 37 K C 0.802 177.527 176.600 0.209 0.000 1.046 37 K CA 1.725 58.098 56.287 0.143 0.000 0.934 37 K CB 0.050 32.595 32.500 0.074 0.000 0.717 37 K HN 0.196 nan 8.250 nan 0.000 0.438 38 D N -0.335 120.131 120.400 0.110 0.000 2.398 38 D HA 0.070 4.710 4.640 0.000 0.000 0.210 38 D C -0.082 176.083 176.300 -0.225 0.000 1.094 38 D CA 0.108 54.109 54.000 0.001 0.000 0.839 38 D CB 0.808 41.597 40.800 -0.018 0.000 0.963 38 D HN 0.162 nan 8.370 nan 0.000 0.506 39 R N -0.362 120.055 120.500 -0.138 0.000 3.112 39 R HA 0.134 4.474 4.340 0.000 0.000 0.271 39 R C -1.839 174.498 176.300 0.061 0.000 1.008 39 R CA -0.552 55.403 56.100 -0.241 0.000 0.903 39 R CB 0.340 30.543 30.300 -0.162 0.000 1.267 39 R HN -0.096 nan 8.270 nan 0.000 0.514 40 c N 3.248 121.916 118.600 0.113 0.000 2.442 40 c HA 0.238 4.808 4.570 0.000 0.000 0.362 40 c C 0.612 174.799 174.090 0.162 0.000 1.242 40 c CA -0.310 56.144 56.329 0.208 0.000 1.741 40 c CB -0.363 42.235 42.510 0.145 0.000 2.378 40 c HN 0.558 nan 8.230 nan 0.000 0.549 41 K N 4.864 125.387 120.400 0.205 0.000 2.412 41 K HA 0.074 4.394 4.320 0.000 0.000 0.284 41 K C -1.492 175.238 176.600 0.216 0.000 1.046 41 K CA -0.842 55.531 56.287 0.143 0.000 0.999 41 K CB 0.702 33.248 32.500 0.077 0.000 0.941 41 K HN 0.341 nan 8.250 nan 0.000 0.474 42 P HA -0.248 nan 4.420 nan 0.000 0.216 42 P C -0.228 177.180 177.300 0.180 0.000 1.167 42 P CA 1.217 64.391 63.100 0.123 0.000 0.914 42 P CB 0.056 31.796 31.700 0.067 0.000 0.793 43 V N -5.573 114.418 119.914 0.129 0.000 3.114 43 V HA 0.795 4.915 4.120 0.000 0.000 0.308 43 V C -1.020 175.083 176.094 0.015 0.000 1.168 43 V CA -1.058 61.302 62.300 0.100 0.000 1.015 43 V CB 2.172 34.039 31.823 0.075 0.000 1.050 43 V HN 0.001 nan 8.190 nan 0.000 0.433 44 N N -0.081 118.581 118.700 -0.063 0.000 2.859 44 N HA 0.734 5.474 4.740 0.000 0.000 0.250 44 N C -1.451 173.869 175.510 -0.317 0.000 1.341 44 N CA -0.121 52.799 53.050 -0.217 0.000 0.881 44 N CB 2.711 40.970 38.487 -0.380 0.000 1.516 44 N HN 1.014 nan 8.380 nan 0.000 0.503 45 T N 1.533 115.780 114.554 -0.511 0.000 2.881 45 T HA 0.554 4.904 4.350 0.000 0.000 0.290 45 T C -1.340 172.895 174.700 -0.774 0.000 1.000 45 T CA -0.249 61.486 62.100 -0.607 0.000 0.978 45 T CB 0.357 68.698 68.868 -0.878 0.000 0.997 45 T HN 0.259 nan 8.240 nan 0.000 0.443 46 F N 1.497 121.267 119.950 -0.300 0.000 2.469 46 F HA 0.619 5.146 4.527 0.000 0.000 0.332 46 F C 0.023 175.537 175.800 -0.476 0.000 1.103 46 F CA -1.018 56.790 58.000 -0.319 0.000 0.979 46 F CB 1.556 40.463 39.000 -0.156 0.000 1.137 46 F HN 0.181 nan 8.300 nan 0.000 0.463 47 V N 3.317 123.104 119.914 -0.211 0.000 2.398 47 V HA 0.235 4.355 4.120 0.000 0.000 0.286 47 V C -0.159 175.802 176.094 -0.223 0.000 1.026 47 V CA -0.819 61.366 62.300 -0.192 0.000 0.868 47 V CB 0.985 32.821 31.823 0.021 0.000 0.982 47 V HN 0.642 nan 8.190 nan 0.000 0.443 48 H N 3.941 123.053 119.070 0.070 0.000 2.483 48 H HA 0.497 5.053 4.556 0.000 0.000 0.224 48 H C -0.232 175.122 175.328 0.044 0.000 1.690 48 H CA -0.232 55.843 56.048 0.045 0.000 1.217 48 H CB 0.321 30.084 29.762 0.001 0.000 1.619 48 H HN 0.616 nan 8.280 nan 0.000 0.528 49 E N 0.774 121.049 120.200 0.125 0.000 2.433 49 E HA 0.223 4.573 4.350 0.000 0.000 0.273 49 E C -0.004 176.652 176.600 0.092 0.000 0.950 49 E CA -0.771 55.689 56.400 0.100 0.000 0.796 49 E CB 2.019 31.774 29.700 0.091 0.000 1.330 49 E HN 0.358 nan 8.360 nan 0.000 0.455 50 S N 0.112 115.858 115.700 0.076 0.000 2.584 50 S HA 0.029 4.499 4.470 0.000 0.000 0.270 50 S C 1.196 175.843 174.600 0.078 0.000 1.346 50 S CA -0.493 57.748 58.200 0.069 0.000 1.018 50 S CB 0.582 63.815 63.200 0.053 0.000 0.899 50 S HN 0.530 nan 8.310 nan 0.000 0.542 51 L N 2.167 123.436 121.223 0.077 0.000 2.083 51 L HA 0.038 4.378 4.340 0.000 0.000 0.209 51 L C 2.556 179.465 176.870 0.065 0.000 1.083 51 L CA 2.310 57.202 54.840 0.087 0.000 0.752 51 L CB -1.533 40.572 42.059 0.077 0.000 0.899 51 L HN 0.951 nan 8.230 nan 0.000 0.433 52 A N -0.818 122.031 122.820 0.048 0.000 1.902 52 A HA -0.223 4.097 4.320 0.000 0.000 0.217 52 A C 1.999 179.603 177.584 0.034 0.000 1.181 52 A CA 1.919 53.976 52.037 0.034 0.000 0.623 52 A CB -0.821 18.197 19.000 0.030 0.000 0.818 52 A HN 0.509 nan 8.150 nan 0.000 0.443 53 D N -0.456 119.972 120.400 0.046 0.000 2.117 53 D HA -0.082 4.558 4.640 0.000 0.000 0.198 53 D C 2.047 178.375 176.300 0.047 0.000 0.982 53 D CA 1.355 55.383 54.000 0.048 0.000 0.828 53 D CB -0.311 40.523 40.800 0.056 0.000 0.967 53 D HN 0.224 nan 8.370 nan 0.000 0.464 54 V N 0.680 120.635 119.914 0.067 0.000 2.379 54 V HA -0.206 3.914 4.120 0.000 0.000 0.245 54 V C 2.386 178.482 176.094 0.003 0.000 1.044 54 V CA 1.406 63.753 62.300 0.079 0.000 1.036 54 V CB -0.503 31.429 31.823 0.180 0.000 0.664 54 V HN 0.183 nan 8.190 nan 0.000 0.453 55 Q N 0.021 119.815 119.800 -0.009 0.000 2.170 55 Q HA -0.160 4.180 4.340 0.000 0.000 0.203 55 Q C 2.321 178.272 176.000 -0.083 0.000 0.976 55 Q CA 1.623 57.383 55.803 -0.071 0.000 0.858 55 Q CB -0.391 28.323 28.738 -0.040 0.000 0.907 55 Q HN 0.674 nan 8.270 nan 0.000 0.433 56 A N 0.289 123.085 122.820 -0.040 0.000 2.121 56 A HA -0.085 4.235 4.320 0.000 0.000 0.218 56 A C 2.179 179.723 177.584 -0.066 0.000 1.154 56 A CA 0.789 52.806 52.037 -0.034 0.000 0.679 56 A CB -0.315 18.690 19.000 0.007 0.000 0.795 56 A HN 0.206 nan 8.150 nan 0.000 0.458 57 V N -1.015 118.849 119.914 -0.084 0.000 2.594 57 V HA -0.283 3.837 4.120 0.000 0.000 0.253 57 V C 2.280 178.252 176.094 -0.203 0.000 1.069 57 V CA 1.714 63.948 62.300 -0.110 0.000 1.082 57 V CB -1.147 30.633 31.823 -0.073 0.000 0.680 57 V HN 0.710 nan 8.190 nan 0.000 0.469 58 c N 0.779 119.193 118.600 -0.310 0.000 2.466 58 c HA -0.034 4.536 4.570 0.000 0.000 0.283 58 c C 2.527 176.224 174.090 -0.655 0.000 1.472 58 c CA 1.147 57.096 56.329 -0.634 0.000 1.765 58 c CB -1.488 40.720 42.510 -0.502 0.000 1.724 58 c HN 0.739 nan 8.230 nan 0.000 0.560 59 S N -1.614 113.913 115.700 -0.289 0.000 2.650 59 S HA 0.205 4.675 4.470 0.000 0.000 0.240 59 S C 0.420 175.014 174.600 -0.011 0.000 1.007 59 S CA -0.367 57.756 58.200 -0.128 0.000 0.984 59 S CB 0.033 63.208 63.200 -0.041 0.000 0.910 59 S HN 0.694 nan 8.310 nan 0.000 0.509 60 Q N 1.460 121.222 119.800 -0.064 0.000 3.028 60 Q HA 0.367 4.707 4.340 0.000 0.000 0.204 60 Q C -0.265 175.685 176.000 -0.083 0.000 1.155 60 Q CA -0.724 54.976 55.803 -0.172 0.000 0.447 60 Q CB 0.197 28.616 28.738 -0.533 0.000 5.412 60 Q HN 0.260 nan 8.270 nan 0.000 0.322 61 K N 2.426 122.585 120.400 -0.402 0.000 2.363 61 K HA 0.010 4.330 4.320 0.000 0.000 0.289 61 K C -0.582 176.007 176.600 -0.018 0.000 1.063 61 K CA 0.107 56.336 56.287 -0.097 0.000 0.967 61 K CB -0.051 32.367 32.500 -0.136 0.000 0.987 61 K HN 0.389 nan 8.250 nan 0.000 0.473 62 N N 3.922 122.620 118.700 -0.002 0.000 2.452 62 N HA 0.091 4.831 4.740 0.000 0.000 0.266 62 N C -0.660 174.711 175.510 -0.232 0.000 1.175 62 N CA -0.448 52.433 53.050 -0.282 0.000 0.945 62 N CB 0.699 39.086 38.487 -0.166 0.000 1.063 62 N HN 0.341 nan 8.380 nan 0.000 0.472 63 V N 0.448 120.175 119.914 -0.311 0.000 3.160 63 V HA 0.803 4.923 4.120 0.000 0.000 0.310 63 V C -0.220 175.753 176.094 -0.202 0.000 1.181 63 V CA -1.222 60.960 62.300 -0.197 0.000 1.047 63 V CB 1.014 32.746 31.823 -0.153 0.000 1.068 63 V HN 0.670 nan 8.190 nan 0.000 0.441 64 A N 0.735 123.473 122.820 -0.136 0.000 2.440 64 A HA 0.564 4.884 4.320 0.000 0.000 0.251 64 A C 0.411 177.928 177.584 -0.111 0.000 1.089 64 A CA -0.102 51.867 52.037 -0.114 0.000 0.779 64 A CB -0.238 18.715 19.000 -0.079 0.000 1.022 64 A HN 1.166 nan 8.150 nan 0.000 0.492 65 c N 1.802 120.340 118.600 -0.103 0.000 2.595 65 c HA 0.188 4.758 4.570 0.000 0.000 0.384 65 c C 2.044 176.091 174.090 -0.071 0.000 1.289 65 c CA -0.451 55.824 56.329 -0.091 0.000 2.372 65 c CB 0.344 42.809 42.510 -0.075 0.000 2.593 65 c HN 1.041 nan 8.230 nan 0.000 0.639 66 K N 1.477 121.836 120.400 -0.068 0.000 2.152 66 K HA -0.161 4.159 4.320 0.000 0.000 0.206 66 K C 1.408 177.980 176.600 -0.046 0.000 1.048 66 K CA 1.836 58.091 56.287 -0.053 0.000 0.933 66 K CB -0.144 32.327 32.500 -0.048 0.000 0.721 66 K HN 0.766 nan 8.250 nan 0.000 0.447 67 N N -0.671 117.998 118.700 -0.051 0.000 2.398 67 N HA -0.002 4.738 4.740 0.000 0.000 0.188 67 N C 0.974 176.462 175.510 -0.037 0.000 1.122 67 N CA 0.980 54.004 53.050 -0.044 0.000 0.866 67 N CB 0.635 39.091 38.487 -0.052 0.000 0.970 67 N HN 0.219 nan 8.380 nan 0.000 0.462 68 G N -0.959 107.816 108.800 -0.040 0.000 2.213 68 G HA2 -0.286 3.674 3.960 0.000 0.000 0.236 68 G HA3 -0.286 3.674 3.960 0.000 0.000 0.236 68 G C -0.110 174.769 174.900 -0.035 0.000 0.991 68 G CA 0.076 45.154 45.100 -0.036 0.000 0.629 68 G HN 0.477 nan 8.290 nan 0.000 0.517 69 Q N 0.060 119.839 119.800 -0.035 0.000 2.471 69 Q HA 0.477 4.817 4.340 0.000 0.000 0.223 69 Q C 1.629 177.601 176.000 -0.047 0.000 1.045 69 Q CA 0.760 56.547 55.803 -0.027 0.000 0.956 69 Q CB 0.496 29.227 28.738 -0.011 0.000 1.249 69 Q HN 0.478 nan 8.270 nan 0.000 0.549 70 T N -3.009 111.520 114.554 -0.041 0.000 3.054 70 T HA 0.023 4.373 4.350 0.000 0.000 0.255 70 T C 0.524 175.154 174.700 -0.117 0.000 1.035 70 T CA -0.268 61.785 62.100 -0.078 0.000 0.941 70 T CB -0.044 68.792 68.868 -0.054 0.000 1.026 70 T HN 0.600 nan 8.240 nan 0.000 0.533 71 N N 0.949 119.618 118.700 -0.051 0.000 2.484 71 N HA 0.127 4.867 4.740 0.000 0.000 0.245 71 N C -0.470 174.976 175.510 -0.107 0.000 1.184 71 N CA -0.411 52.650 53.050 0.018 0.000 0.884 71 N CB -0.906 37.690 38.487 0.182 0.000 1.182 71 N HN 0.303 nan 8.380 nan 0.000 0.493 72 c N 0.699 119.081 118.600 -0.363 0.000 2.391 72 c HA 0.584 5.154 4.570 0.000 0.000 0.339 72 c C -0.712 172.970 174.090 -0.680 0.000 1.205 72 c CA -0.478 55.657 56.329 -0.324 0.000 1.937 72 c CB -0.228 42.160 42.510 -0.204 0.000 2.341 72 c HN 0.427 nan 8.230 nan 0.000 0.516 73 Y N 0.903 121.129 120.300 -0.123 0.000 2.457 73 Y HA 0.503 5.053 4.550 0.000 0.000 0.343 73 Y C -0.035 175.764 175.900 -0.169 0.000 0.994 73 Y CA -0.523 57.496 58.100 -0.134 0.000 1.031 73 Y CB 1.100 39.484 38.460 -0.127 0.000 1.246 73 Y HN 0.609 nan 8.280 nan 0.000 0.449 74 Q N 1.918 121.678 119.800 -0.068 0.000 2.256 74 Q HA 0.532 4.872 4.340 0.000 0.000 0.257 74 Q C -0.521 175.387 176.000 -0.153 0.000 0.936 74 Q CA -0.854 54.888 55.803 -0.102 0.000 0.903 74 Q CB 1.314 29.985 28.738 -0.112 0.000 1.263 74 Q HN 0.814 nan 8.270 nan 0.000 0.440 75 S N 2.841 118.508 115.700 -0.055 0.000 2.549 75 S HA 0.088 4.559 4.470 0.000 0.000 0.279 75 S C 0.321 174.973 174.600 0.087 0.000 1.321 75 S CA -0.377 57.802 58.200 -0.035 0.000 1.054 75 S CB 0.396 63.629 63.200 0.056 0.000 0.899 75 S HN 0.671 nan 8.310 nan 0.000 0.497 76 Y N 2.118 122.516 120.300 0.164 0.000 2.352 76 Y HA 0.106 4.656 4.550 0.000 0.000 0.292 76 Y C 1.455 177.508 175.900 0.254 0.000 1.136 76 Y CA 0.265 58.466 58.100 0.169 0.000 1.227 76 Y CB -0.404 38.114 38.460 0.097 0.000 0.991 76 Y HN 0.580 nan 8.280 nan 0.000 0.545 77 S N -0.740 115.136 115.700 0.293 0.000 2.621 77 S HA 0.391 4.861 4.470 0.000 0.000 0.302 77 S C 0.086 174.568 174.600 -0.197 0.000 1.093 77 S CA -0.843 57.414 58.200 0.094 0.000 1.017 77 S CB 1.457 64.703 63.200 0.076 0.000 1.077 77 S HN 0.257 nan 8.310 nan 0.000 0.517 78 T N 0.247 114.548 114.554 -0.422 0.000 2.898 78 T HA 0.580 4.930 4.350 0.000 0.000 0.301 78 T C -0.178 174.429 174.700 -0.154 0.000 1.049 78 T CA -0.407 61.409 62.100 -0.474 0.000 1.095 78 T CB 0.016 68.678 68.868 -0.343 0.000 0.976 78 T HN 0.482 nan 8.240 nan 0.000 0.539 79 M N 1.678 121.232 119.600 -0.077 0.000 2.591 79 M HA 0.370 4.850 4.480 0.000 0.000 0.306 79 M C 0.091 176.414 176.300 0.040 0.000 1.190 79 M CA -0.892 54.414 55.300 0.010 0.000 0.889 79 M CB 2.617 35.249 32.600 0.053 0.000 1.728 79 M HN 0.755 nan 8.290 nan 0.000 0.458 80 S N 3.306 119.048 115.700 0.070 0.000 2.455 80 S HA 0.566 5.036 4.470 0.000 0.000 0.278 80 S C -0.646 174.057 174.600 0.170 0.000 1.216 80 S CA -0.559 57.710 58.200 0.116 0.000 1.055 80 S CB -0.420 62.854 63.200 0.123 0.000 0.939 80 S HN 0.533 nan 8.310 nan 0.000 0.494 81 I N 1.788 122.446 120.570 0.147 0.000 3.145 81 I HA 0.728 4.898 4.170 0.000 0.000 0.313 81 I C -0.763 175.417 176.117 0.104 0.000 1.122 81 I CA -0.814 60.515 61.300 0.048 0.000 0.987 81 I CB 2.480 40.491 38.000 0.018 0.000 1.236 81 I HN 0.307 nan 8.210 nan 0.000 0.453 82 T N 1.636 116.214 114.554 0.039 0.000 2.881 82 T HA 0.308 4.658 4.350 0.000 0.000 0.291 82 T C -1.261 173.495 174.700 0.093 0.000 0.990 82 T CA -0.179 61.989 62.100 0.114 0.000 0.976 82 T CB 1.066 70.028 68.868 0.155 0.000 0.970 82 T HN 0.760 nan 8.240 nan 0.000 0.438 83 D N 1.714 122.158 120.400 0.073 0.000 2.225 83 D HA 0.419 5.059 4.640 0.000 0.000 0.248 83 D C -0.690 175.674 176.300 0.107 0.000 1.096 83 D CA -0.364 53.667 54.000 0.053 0.000 0.863 83 D CB 0.633 41.464 40.800 0.051 0.000 1.156 83 D HN 0.458 nan 8.370 nan 0.000 0.450 84 c N 4.509 123.162 118.600 0.088 0.000 2.319 84 c HA 0.642 5.212 4.570 0.000 0.000 0.323 84 c C -0.046 174.158 174.090 0.189 0.000 1.277 84 c CA -0.845 55.567 56.329 0.137 0.000 1.517 84 c CB 0.071 42.596 42.510 0.026 0.000 2.206 84 c HN 0.622 nan 8.230 nan 0.000 0.486 85 R N 2.299 122.958 120.500 0.265 0.000 2.476 85 R HA 0.326 4.666 4.340 0.000 0.000 0.305 85 R C -0.301 176.136 176.300 0.228 0.000 0.965 85 R CA -0.259 55.979 56.100 0.230 0.000 0.867 85 R CB 0.962 31.337 30.300 0.126 0.000 1.176 85 R HN 0.893 nan 8.270 nan 0.000 0.447 86 E N 2.824 123.103 120.200 0.132 0.000 2.414 86 E HA -0.017 4.333 4.350 0.000 0.000 0.263 86 E C -0.215 176.317 176.600 -0.114 0.000 1.000 86 E CA 0.113 56.384 56.400 -0.214 0.000 0.914 86 E CB 0.759 30.312 29.700 -0.245 0.000 0.948 86 E HN 0.679 nan 8.360 nan 0.000 0.444 87 T N 0.983 115.446 114.554 -0.151 0.000 2.729 87 T HA 0.285 4.635 4.350 0.000 0.000 0.298 87 T C 1.213 175.873 174.700 -0.067 0.000 1.013 87 T CA -0.254 61.802 62.100 -0.072 0.000 0.957 87 T CB 1.238 70.071 68.868 -0.059 0.000 1.130 87 T HN 0.491 nan 8.240 nan 0.000 0.526 88 G N 0.216 108.993 108.800 -0.039 0.000 2.395 88 G HA2 -0.055 3.905 3.960 0.000 0.000 0.214 88 G HA3 -0.055 3.905 3.960 0.000 0.000 0.214 88 G C 1.499 176.380 174.900 -0.033 0.000 1.177 88 G CA 0.537 45.619 45.100 -0.030 0.000 0.794 88 G HN 0.993 nan 8.290 nan 0.000 0.532 89 S N 0.534 116.215 115.700 -0.032 0.000 2.840 89 S HA 0.227 4.697 4.470 0.000 0.000 0.235 89 S C 1.775 176.350 174.600 -0.041 0.000 0.968 89 S CA 0.759 58.942 58.200 -0.028 0.000 1.026 89 S CB 0.248 63.436 63.200 -0.020 0.000 0.788 89 S HN 0.249 nan 8.310 nan 0.000 0.487 90 S N 2.074 117.735 115.700 -0.064 0.000 2.406 90 S HA 0.002 4.472 4.470 0.000 0.000 0.211 90 S C 0.125 174.696 174.600 -0.049 0.000 1.045 90 S CA 0.879 59.025 58.200 -0.092 0.000 1.058 90 S CB -0.618 62.486 63.200 -0.160 0.000 1.044 90 S HN 0.737 nan 8.310 nan 0.000 0.413 91 K N 0.343 120.730 120.400 -0.022 0.000 6.739 91 K HA -0.220 4.100 4.320 0.000 0.000 0.734 91 K C -0.803 175.834 176.600 0.061 0.000 2.222 91 K CA 0.403 56.706 56.287 0.026 0.000 1.670 91 K CB -1.275 31.233 32.500 0.014 0.000 1.867 91 K HN 0.561 nan 8.250 nan 0.000 0.308 92 Y N 5.473 125.756 120.300 -0.028 0.000 2.683 92 Y HA 0.003 4.553 4.550 0.000 0.000 0.340 92 Y C -0.540 175.355 175.900 -0.009 0.000 1.245 92 Y CA -0.551 57.541 58.100 -0.013 0.000 1.485 92 Y CB 0.650 39.107 38.460 -0.005 0.000 1.328 92 Y HN 0.440 nan 8.280 nan 0.000 0.603 93 P HA 0.018 nan 4.420 nan 0.000 0.249 93 P C -0.890 176.187 177.300 -0.372 0.000 1.229 93 P CA 0.598 63.111 63.100 -0.978 0.000 0.788 93 P CB 0.112 31.298 31.700 -0.857 0.000 1.072 94 N N 0.365 118.956 118.700 -0.181 0.000 3.034 94 N HA 0.124 4.864 4.740 0.000 0.000 0.265 94 N C -0.461 175.018 175.510 -0.053 0.000 1.166 94 N CA -0.302 52.694 53.050 -0.091 0.000 1.081 94 N CB -0.357 38.089 38.487 -0.067 0.000 1.378 94 N HN 0.115 nan 8.380 nan 0.000 0.520 95 c N 1.799 120.388 118.600 -0.019 0.000 2.624 95 c HA 0.462 5.032 4.570 0.000 0.000 0.397 95 c C 1.139 175.159 174.090 -0.116 0.000 1.331 95 c CA -1.091 55.205 56.329 -0.054 0.000 1.716 95 c CB -1.597 40.980 42.510 0.111 0.000 2.452 95 c HN 0.557 nan 8.230 nan 0.000 0.586 96 A N 4.050 126.711 122.820 -0.266 0.000 2.292 96 A HA 0.779 5.099 4.320 0.000 0.000 0.319 96 A C -1.018 176.328 177.584 -0.397 0.000 1.206 96 A CA -0.289 51.636 52.037 -0.186 0.000 0.835 96 A CB 0.422 19.361 19.000 -0.102 0.000 1.164 96 A HN 0.823 nan 8.150 nan 0.000 0.505 97 Y N 0.569 120.891 120.300 0.038 0.000 2.536 97 Y HA 0.519 5.069 4.550 0.000 0.000 0.347 97 Y C 0.296 176.230 175.900 0.056 0.000 1.000 97 Y CA -0.676 57.455 58.100 0.051 0.000 1.051 97 Y CB 2.208 40.708 38.460 0.067 0.000 1.259 97 Y HN 0.652 nan 8.280 nan 0.000 0.468 98 K N 1.586 122.120 120.400 0.224 0.000 2.263 98 K HA 0.407 4.727 4.320 0.000 0.000 0.272 98 K C -1.103 175.600 176.600 0.172 0.000 1.033 98 K CA -0.335 56.042 56.287 0.150 0.000 0.884 98 K CB 0.757 33.317 32.500 0.101 0.000 1.107 98 K HN 0.709 nan 8.250 nan 0.000 0.460 99 T N 3.068 117.714 114.554 0.154 0.000 2.780 99 T HA 0.215 4.565 4.350 0.000 0.000 0.294 99 T C -0.650 174.106 174.700 0.094 0.000 0.949 99 T CA -0.151 62.041 62.100 0.153 0.000 1.074 99 T CB 1.148 70.118 68.868 0.169 0.000 0.910 99 T HN 0.498 nan 8.240 nan 0.000 0.501 100 T N 3.653 118.257 114.554 0.084 0.000 2.965 100 T HA 0.336 4.686 4.350 0.000 0.000 0.306 100 T C -0.413 174.310 174.700 0.037 0.000 0.991 100 T CA -0.763 61.369 62.100 0.053 0.000 1.001 100 T CB 1.654 70.557 68.868 0.058 0.000 0.984 100 T HN 0.483 nan 8.240 nan 0.000 0.446 101 Q N 2.353 122.159 119.800 0.010 0.000 2.299 101 Q HA 0.767 5.107 4.340 0.000 0.000 0.246 101 Q C -0.783 175.230 176.000 0.020 0.000 0.935 101 Q CA -0.210 55.594 55.803 0.002 0.000 0.887 101 Q CB 0.929 29.641 28.738 -0.044 0.000 1.223 101 Q HN 0.927 nan 8.270 nan 0.000 0.439 102 A N 3.373 126.214 122.820 0.034 0.000 2.586 102 A HA 0.562 4.883 4.320 0.000 0.000 0.291 102 A C -1.672 175.936 177.584 0.041 0.000 1.062 102 A CA -0.911 51.148 52.037 0.036 0.000 0.666 102 A CB 1.305 20.332 19.000 0.046 0.000 1.281 102 A HN 0.795 nan 8.150 nan 0.000 0.421 103 N N 1.221 119.939 118.700 0.030 0.000 2.569 103 N HA 0.439 5.179 4.740 0.000 0.000 0.254 103 N C -1.328 174.184 175.510 0.004 0.000 1.004 103 N CA -0.251 52.807 53.050 0.014 0.000 0.904 103 N CB 1.574 40.061 38.487 -0.000 0.000 1.165 103 N HN 0.575 nan 8.380 nan 0.000 0.513 104 K N 0.538 120.943 120.400 0.008 0.000 2.495 104 K HA 0.409 4.729 4.320 0.000 0.000 0.268 104 K C -0.723 175.866 176.600 -0.019 0.000 1.008 104 K CA -0.802 55.499 56.287 0.023 0.000 0.882 104 K CB 2.084 34.641 32.500 0.095 0.000 1.443 104 K HN 0.355 nan 8.250 nan 0.000 0.447 105 H N 1.280 120.381 119.070 0.053 0.000 2.629 105 H HA 0.225 4.781 4.556 0.000 0.000 0.357 105 H C 0.058 175.402 175.328 0.026 0.000 1.121 105 H CA 0.040 56.111 56.048 0.037 0.000 1.406 105 H CB 0.785 30.558 29.762 0.019 0.000 1.456 105 H HN 0.481 nan 8.280 nan 0.000 0.579 106 I N -0.026 120.609 120.570 0.109 0.000 2.648 106 I HA 0.532 4.702 4.170 0.000 0.000 0.304 106 I C -0.612 175.422 176.117 -0.137 0.000 1.009 106 I CA -0.943 60.355 61.300 -0.004 0.000 1.114 106 I CB 1.758 39.823 38.000 0.108 0.000 1.293 106 I HN 0.326 nan 8.210 nan 0.000 0.449 107 I N 5.644 125.996 120.570 -0.363 0.000 2.447 107 I HA 0.525 4.695 4.170 0.000 0.000 0.287 107 I C -0.575 175.281 176.117 -0.435 0.000 1.023 107 I CA -0.923 60.193 61.300 -0.307 0.000 1.083 107 I CB 1.997 39.849 38.000 -0.247 0.000 1.245 107 I HN 0.587 nan 8.210 nan 0.000 0.434 108 V N 2.635 122.407 119.914 -0.237 0.000 2.962 108 V HA 0.936 5.056 4.120 0.000 0.000 0.313 108 V C -0.240 175.805 176.094 -0.082 0.000 1.099 108 V CA -0.712 61.477 62.300 -0.185 0.000 0.971 108 V CB 1.761 33.479 31.823 -0.174 0.000 1.028 108 V HN 0.747 nan 8.190 nan 0.000 0.430 109 A N 1.982 124.768 122.820 -0.056 0.000 2.301 109 A HA 0.809 5.129 4.320 0.000 0.000 0.312 109 A C -0.093 177.410 177.584 -0.135 0.000 1.182 109 A CA -0.323 51.708 52.037 -0.010 0.000 0.826 109 A CB 0.539 19.593 19.000 0.090 0.000 1.134 109 A HN 1.228 nan 8.150 nan 0.000 0.501 110 c N 1.238 119.733 118.600 -0.175 0.000 2.614 110 c HA 0.925 5.495 4.570 0.000 0.000 0.320 110 c C -0.148 173.596 174.090 -0.577 0.000 1.200 110 c CA -0.437 55.553 56.329 -0.565 0.000 1.700 110 c CB 1.158 43.046 42.510 -1.036 0.000 2.275 110 c HN 1.036 nan 8.230 nan 0.000 0.492 111 E N 0.517 120.389 120.200 -0.547 0.000 2.422 111 E HA 0.593 4.943 4.350 0.000 0.000 0.280 111 E C -0.336 176.272 176.600 0.014 0.000 1.091 111 E CA -0.249 56.092 56.400 -0.097 0.000 0.849 111 E CB 1.040 30.741 29.700 0.002 0.000 1.353 111 E HN 1.715 nan 8.360 nan 0.000 0.449 112 G N 0.941 109.835 108.800 0.157 0.000 2.728 112 G HA2 -0.091 3.869 3.960 0.000 0.000 0.294 112 G HA3 -0.091 3.869 3.960 0.000 0.000 0.294 112 G C -1.120 173.866 174.900 0.143 0.000 1.342 112 G CA -0.218 44.946 45.100 0.106 0.000 0.866 112 G HN 0.826 nan 8.290 nan 0.000 0.534 113 N N 1.169 119.912 118.700 0.072 0.000 2.540 113 N HA 0.598 5.338 4.740 0.000 0.000 0.275 113 N C -1.450 174.079 175.510 0.032 0.000 1.053 113 N CA -0.946 52.137 53.050 0.054 0.000 0.876 113 N CB 1.155 39.660 38.487 0.030 0.000 1.284 113 N HN 0.757 nan 8.380 nan 0.000 0.518 114 P HA 0.102 nan 4.420 nan 0.000 0.272 114 P C -0.864 176.485 177.300 0.082 0.000 1.223 114 P CA -0.158 62.969 63.100 0.045 0.000 0.784 114 P CB 0.530 32.243 31.700 0.021 0.000 0.923 115 Y N 2.506 122.763 120.300 -0.072 0.000 2.637 115 Y HA 0.283 4.833 4.550 0.000 0.000 0.350 115 Y C 0.334 176.154 175.900 -0.133 0.000 1.069 115 Y CA -0.252 57.789 58.100 -0.099 0.000 1.397 115 Y CB -0.352 38.038 38.460 -0.116 0.000 1.163 115 Y HN 0.231 nan 8.280 nan 0.000 0.527 116 V N 4.131 123.876 119.914 -0.283 0.000 3.102 116 V HA 0.728 4.848 4.120 0.000 0.000 0.312 116 V C -2.933 172.883 176.094 -0.464 0.000 1.135 116 V CA -3.392 58.717 62.300 -0.317 0.000 1.022 116 V CB 2.034 33.745 31.823 -0.187 0.000 1.056 116 V HN 0.443 nan 8.190 nan 0.000 0.436 117 P HA 0.285 nan 4.420 nan 0.000 0.267 117 P C 0.452 177.275 177.300 -0.794 0.000 1.205 117 P CA 0.281 62.895 63.100 -0.810 0.000 0.765 117 P CB 0.988 31.909 31.700 -1.299 0.000 0.828 118 V N -0.306 119.273 119.914 -0.557 0.000 3.451 118 V HA 0.367 4.487 4.120 0.000 0.000 0.288 118 V C 0.006 175.867 176.094 -0.389 0.000 1.502 118 V CA 0.471 62.528 62.300 -0.405 0.000 1.026 118 V CB -0.437 31.116 31.823 -0.451 0.000 0.840 118 V HN 0.449 nan 8.190 nan 0.000 0.437 119 H N -0.123 119.011 119.070 0.107 0.000 3.038 119 H HA 0.478 5.034 4.556 0.000 0.000 0.362 119 H C -1.937 173.529 175.328 0.230 0.000 1.167 119 H CA -0.902 55.287 56.048 0.236 0.000 1.197 119 H CB 2.281 32.097 29.762 0.091 0.000 1.840 119 H HN 0.238 nan 8.280 nan 0.000 0.540 120 F N 2.284 122.331 119.950 0.161 0.000 2.334 120 F HA 0.147 4.674 4.527 0.000 0.000 0.367 120 F C 0.899 176.668 175.800 -0.051 0.000 1.115 120 F CA -0.288 57.667 58.000 -0.075 0.000 1.116 120 F CB 0.573 39.150 39.000 -0.705 0.000 1.230 120 F HN 0.515 nan 8.300 nan 0.000 0.484 121 D N 3.617 123.808 120.400 -0.348 0.000 2.162 121 D HA 0.317 4.957 4.640 0.000 0.000 0.205 121 D C -0.015 176.155 176.300 -0.217 0.000 0.964 121 D CA 1.382 55.255 54.000 -0.211 0.000 0.847 121 D CB 0.420 41.111 40.800 -0.182 0.000 0.988 121 D HN 0.602 nan 8.370 nan 0.000 0.480 122 A N -1.340 121.199 122.820 -0.468 0.000 2.490 122 A HA 0.545 4.865 4.320 0.000 0.000 0.292 122 A C -1.507 175.948 177.584 -0.216 0.000 1.047 122 A CA -0.279 51.644 52.037 -0.191 0.000 0.632 122 A CB 0.637 19.582 19.000 -0.092 0.000 1.323 122 A HN 0.163 nan 8.150 nan 0.000 0.448 123 S N -0.166 115.569 115.700 0.059 0.000 2.605 123 S HA 0.774 5.244 4.470 0.000 0.000 0.308 123 S C -0.197 174.454 174.600 0.086 0.000 1.113 123 S CA 0.038 58.312 58.200 0.124 0.000 1.049 123 S CB 0.647 64.002 63.200 0.258 0.000 1.001 123 S HN 2.234 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.966 119.914 0.086 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.348 62.300 0.079 0.000 1.235 124 V CB 0.000 31.838 31.823 0.026 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556