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 1js0_1_A 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 32.510 32.500 0.017 0.000 1.064 2 E N 2.589 122.799 120.200 0.018 0.000 2.452 2 E HA 0.005 4.355 4.350 -0.000 0.000 0.261 2 E C -0.061 176.554 176.600 0.026 0.000 0.987 2 E CA 0.272 56.685 56.400 0.021 0.000 0.926 2 E CB 0.650 30.362 29.700 0.020 0.000 0.934 2 E HN 0.575 nan 8.360 nan 0.000 0.452 3 T N 1.067 115.639 114.554 0.029 0.000 2.788 3 T HA 0.307 4.657 4.350 -0.000 0.000 0.287 3 T C 1.158 175.880 174.700 0.037 0.000 1.007 3 T CA -0.200 61.919 62.100 0.031 0.000 1.005 3 T CB 1.409 70.294 68.868 0.028 0.000 1.012 3 T HN 0.498 nan 8.240 nan 0.000 0.530 4 A N 0.760 123.600 122.820 0.032 0.000 1.930 4 A HA 0.251 4.571 4.320 -0.000 0.000 0.217 4 A C 2.660 180.283 177.584 0.064 0.000 1.175 4 A CA 1.578 53.638 52.037 0.038 0.000 0.627 4 A CB -1.542 17.459 19.000 0.001 0.000 0.815 4 A HN 1.210 nan 8.150 nan 0.000 0.443 5 A N 0.068 122.908 122.820 0.033 0.000 1.883 5 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 5 A C 2.513 180.165 177.584 0.112 0.000 1.186 5 A CA 2.228 54.290 52.037 0.043 0.000 0.624 5 A CB -1.060 17.939 19.000 -0.000 0.000 0.822 5 A HN 1.061 nan 8.150 nan 0.000 0.444 6 A N -0.176 122.690 122.820 0.078 0.000 1.902 6 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 6 A C 2.141 179.776 177.584 0.086 0.000 1.181 6 A CA 2.103 54.185 52.037 0.075 0.000 0.623 6 A CB -0.470 18.558 19.000 0.046 0.000 0.818 6 A HN 0.594 nan 8.150 nan 0.000 0.443 7 K N -1.520 118.930 120.400 0.084 0.000 2.097 7 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 7 K C 1.782 178.433 176.600 0.085 0.000 1.050 7 K CA 1.534 57.858 56.287 0.061 0.000 0.938 7 K CB -0.349 32.182 32.500 0.052 0.000 0.718 7 K HN 0.392 nan 8.250 nan 0.000 0.442 8 F N 2.224 122.193 119.950 0.033 0.000 2.126 8 F HA -0.169 4.358 4.527 0.000 0.000 0.299 8 F C 1.729 177.577 175.800 0.080 0.000 1.096 8 F CA 1.819 59.880 58.000 0.102 0.000 1.255 8 F CB 0.026 39.074 39.000 0.079 0.000 0.997 8 F HN 0.144 nan 8.300 nan 0.000 0.479 9 E N -0.082 120.254 120.200 0.227 0.000 2.077 9 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 9 E C 2.308 178.905 176.600 -0.005 0.000 0.989 9 E CA 1.237 57.707 56.400 0.117 0.000 0.800 9 E CB -0.318 29.465 29.700 0.138 0.000 0.746 9 E HN 0.405 nan 8.360 nan 0.000 0.452 10 R N 1.088 121.582 120.500 -0.011 0.000 2.073 10 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 10 R C 2.151 178.405 176.300 -0.078 0.000 1.134 10 R CA 1.633 57.717 56.100 -0.027 0.000 0.952 10 R CB 0.038 30.324 30.300 -0.023 0.000 0.850 10 R HN 0.189 nan 8.270 nan 0.000 0.433 11 Q N -1.443 118.201 119.800 -0.260 0.000 2.311 11 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 11 Q C 0.773 176.138 176.000 -1.059 0.000 0.954 11 Q CA 0.826 56.267 55.803 -0.603 0.000 0.885 11 Q CB 0.427 28.663 28.738 -0.836 0.000 0.963 11 Q HN 0.600 nan 8.270 nan 0.000 0.471 12 H N -2.123 116.647 119.070 -0.499 0.000 3.398 12 H HA 0.249 4.805 4.556 -0.000 0.000 0.260 12 H C -0.059 175.107 175.328 -0.271 0.000 1.189 12 H CA -0.076 55.603 56.048 -0.616 0.000 1.145 12 H CB 0.932 30.035 29.762 -1.097 0.000 1.599 12 H HN 0.085 nan 8.280 nan 0.000 0.615 13 M N 1.370 120.954 119.600 -0.027 0.000 2.238 13 M HA 0.223 4.703 4.480 -0.000 0.000 0.350 13 M C -0.430 175.922 176.300 0.087 0.000 1.138 13 M CA -0.330 55.001 55.300 0.051 0.000 1.040 13 M CB 1.474 34.114 32.600 0.067 0.000 1.639 13 M HN -0.012 nan 8.290 nan 0.000 0.451 14 D N 0.890 121.311 120.400 0.035 0.000 2.714 14 D HA 0.300 4.940 4.640 -0.000 0.000 0.264 14 D C 0.043 176.380 176.300 0.062 0.000 1.231 14 D CA 0.006 54.008 54.000 0.004 0.000 0.802 14 D CB 0.670 41.430 40.800 -0.067 0.000 1.319 14 D HN 0.425 nan 8.370 nan 0.000 0.528 15 S N -0.497 115.241 115.700 0.064 0.000 2.515 15 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 15 S C 1.857 176.504 174.600 0.080 0.000 0.987 15 S CA 0.839 59.086 58.200 0.078 0.000 0.936 15 S CB 0.048 63.283 63.200 0.059 0.000 0.766 15 S HN 0.530 nan 8.310 nan 0.000 0.528 16 S N 0.424 116.167 115.700 0.073 0.000 2.562 16 S HA 0.114 4.584 4.470 -0.000 0.000 0.221 16 S C 0.575 175.214 174.600 0.065 0.000 0.975 16 S CA -0.098 58.136 58.200 0.056 0.000 0.918 16 S CB -0.019 63.202 63.200 0.035 0.000 0.772 16 S HN 0.223 nan 8.310 nan 0.000 0.531 17 T N 1.578 116.202 114.554 0.117 0.000 2.887 17 T HA 0.492 4.842 4.350 -0.000 0.000 0.288 17 T C 0.926 175.639 174.700 0.023 0.000 1.021 17 T CA -0.206 61.939 62.100 0.075 0.000 1.000 17 T CB 1.962 70.903 68.868 0.123 0.000 1.034 17 T HN 0.301 nan 8.240 nan 0.000 0.467 18 S N 0.767 116.391 115.700 -0.126 0.000 2.478 18 S HA 0.557 5.027 4.470 -0.000 0.000 0.222 18 S C 0.726 175.064 174.600 -0.438 0.000 1.008 18 S CA 0.177 58.275 58.200 -0.170 0.000 0.928 18 S CB 0.159 63.298 63.200 -0.101 0.000 0.781 18 S HN 0.955 nan 8.310 nan 0.000 0.518 19 A N 0.398 122.819 122.820 -0.665 0.000 2.557 19 A HA 0.824 5.144 4.320 -0.000 0.000 0.292 19 A C -0.816 176.274 177.584 -0.823 0.000 1.139 19 A CA -0.543 51.027 52.037 -0.778 0.000 0.665 19 A CB 0.230 19.012 19.000 -0.363 0.000 1.285 19 A HN 0.932 nan 8.150 nan 0.000 0.433 20 A N 0.536 122.943 122.820 -0.688 0.000 2.454 20 A HA 0.486 4.806 4.320 -0.000 0.000 0.260 20 A C 1.371 178.725 177.584 -0.382 0.000 1.106 20 A CA 0.473 52.008 52.037 -0.837 0.000 0.780 20 A CB -0.306 18.336 19.000 -0.598 0.000 1.044 20 A HN 1.999 nan 8.150 nan 0.000 0.498 21 S N 1.733 117.303 115.700 -0.217 0.000 2.423 21 S HA 0.079 4.549 4.470 -0.000 0.000 0.231 21 S C 0.827 175.420 174.600 -0.011 0.000 1.014 21 S CA 0.908 59.078 58.200 -0.051 0.000 0.965 21 S CB -0.646 62.585 63.200 0.051 0.000 0.785 21 S HN 2.068 nan 8.310 nan 0.000 0.495 22 S N -0.179 115.539 115.700 0.031 0.000 2.655 22 S HA 0.430 4.900 4.470 -0.000 0.000 0.266 22 S C 0.601 175.250 174.600 0.081 0.000 1.149 22 S CA -0.126 58.101 58.200 0.044 0.000 0.818 22 S CB 0.627 63.858 63.200 0.053 0.000 1.130 22 S HN 0.474 nan 8.310 nan 0.000 0.476 23 S N 0.469 116.209 115.700 0.067 0.000 2.474 23 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 23 S C 1.124 175.790 174.600 0.111 0.000 0.997 23 S CA 1.587 59.836 58.200 0.081 0.000 0.949 23 S CB -0.847 62.387 63.200 0.056 0.000 0.766 23 S HN 0.732 nan 8.310 nan 0.000 0.517 24 N N 0.138 118.902 118.700 0.107 0.000 2.336 24 N HA 0.095 4.835 4.740 -0.000 0.000 0.189 24 N C 1.022 176.602 175.510 0.116 0.000 1.113 24 N CA -0.091 53.018 53.050 0.098 0.000 0.858 24 N CB -0.501 38.022 38.487 0.061 0.000 0.970 24 N HN 0.524 nan 8.380 nan 0.000 0.471 25 Y N 0.302 120.611 120.300 0.015 0.000 2.102 25 Y HA -0.381 4.169 4.550 -0.000 0.000 0.280 25 Y C 2.101 177.994 175.900 -0.012 0.000 1.178 25 Y CA 1.924 60.020 58.100 -0.007 0.000 1.146 25 Y CB -0.648 37.814 38.460 0.002 0.000 0.968 25 Y HN 0.158 nan 8.280 nan 0.000 0.504 26 c N 0.804 119.490 118.600 0.142 0.000 2.435 26 c HA -0.152 4.418 4.570 -0.000 0.000 0.279 26 c C 2.502 176.566 174.090 -0.045 0.000 1.321 26 c CA 1.159 57.500 56.329 0.020 0.000 1.752 26 c CB -1.363 41.253 42.510 0.176 0.000 1.959 26 c HN 0.642 nan 8.230 nan 0.000 0.500 27 N N 0.853 119.590 118.700 0.063 0.000 2.142 27 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 27 N C 1.804 177.302 175.510 -0.021 0.000 1.023 27 N CA 1.280 54.389 53.050 0.099 0.000 0.852 27 N CB -0.487 38.063 38.487 0.105 0.000 0.998 27 N HN 0.672 nan 8.380 nan 0.000 0.424 28 Q N -0.363 119.377 119.800 -0.100 0.000 2.123 28 Q HA 0.052 4.392 4.340 -0.000 0.000 0.199 28 Q C 1.815 177.659 176.000 -0.259 0.000 0.966 28 Q CA 0.838 56.550 55.803 -0.152 0.000 0.845 28 Q CB -0.001 28.645 28.738 -0.153 0.000 0.907 28 Q HN 0.273 nan 8.270 nan 0.000 0.439 29 M N -0.045 119.285 119.600 -0.451 0.000 2.098 29 M HA -0.052 4.428 4.480 -0.000 0.000 0.262 29 M C 2.117 178.248 176.300 -0.281 0.000 1.072 29 M CA 1.271 56.221 55.300 -0.583 0.000 1.133 29 M CB -0.666 31.227 32.600 -1.178 0.000 1.344 29 M HN 0.288 nan 8.290 nan 0.000 0.414 30 M N 0.261 119.745 119.600 -0.194 0.000 2.144 30 M HA -0.227 4.253 4.480 -0.000 0.000 0.260 30 M C 2.072 178.336 176.300 -0.060 0.000 1.067 30 M CA 1.664 56.875 55.300 -0.148 0.000 1.095 30 M CB -1.398 30.917 32.600 -0.475 0.000 1.365 30 M HN 0.305 nan 8.290 nan 0.000 0.406 31 K N 0.238 120.607 120.400 -0.052 0.000 2.031 31 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 31 K C 2.070 178.646 176.600 -0.041 0.000 1.049 31 K CA 1.753 58.030 56.287 -0.017 0.000 0.939 31 K CB -0.058 32.437 32.500 -0.009 0.000 0.717 31 K HN 0.329 nan 8.250 nan 0.000 0.438 32 S N 0.184 115.833 115.700 -0.086 0.000 2.453 32 S HA 0.003 4.473 4.470 -0.000 0.000 0.231 32 S C 1.493 176.051 174.600 -0.070 0.000 1.005 32 S CA 0.207 58.357 58.200 -0.083 0.000 0.949 32 S CB -0.088 63.041 63.200 -0.118 0.000 0.774 32 S HN 0.244 nan 8.310 nan 0.000 0.510 33 R N 1.758 122.218 120.500 -0.066 0.000 2.356 33 R HA 0.292 4.632 4.340 -0.000 0.000 0.234 33 R C 0.044 176.333 176.300 -0.018 0.000 0.929 33 R CA -0.025 56.056 56.100 -0.032 0.000 1.084 33 R CB -1.394 28.919 30.300 0.022 0.000 1.105 33 R HN 0.590 nan 8.270 nan 0.000 0.515 34 N N 0.999 119.690 118.700 -0.014 0.000 2.754 34 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 34 N C -0.008 175.505 175.510 0.005 0.000 1.093 34 N CA 0.249 53.300 53.050 0.002 0.000 0.699 34 N CB -0.897 37.590 38.487 0.000 0.000 1.016 34 N HN 0.235 nan 8.380 nan 0.000 0.552 35 L N -0.088 121.136 121.223 0.002 0.000 2.653 35 L HA 0.112 4.452 4.340 -0.000 0.000 0.231 35 L C 1.517 178.425 176.870 0.062 0.000 1.153 35 L CA 0.760 55.596 54.840 -0.006 0.000 0.933 35 L CB -0.052 41.965 42.059 -0.070 0.000 1.175 35 L HN 0.243 nan 8.230 nan 0.000 0.473 36 T N -5.810 108.804 114.554 0.100 0.000 3.337 36 T HA 0.093 4.443 4.350 -0.000 0.000 0.299 36 T C 1.213 176.045 174.700 0.220 0.000 0.998 36 T CA -0.456 61.758 62.100 0.190 0.000 0.948 36 T CB 0.404 69.399 68.868 0.212 0.000 1.170 36 T HN 0.038 nan 8.240 nan 0.000 0.508 37 K N 1.525 122.010 120.400 0.141 0.000 2.057 37 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 37 K C 0.613 177.343 176.600 0.217 0.000 1.049 37 K CA 1.829 58.203 56.287 0.146 0.000 0.931 37 K CB 0.101 32.643 32.500 0.070 0.000 0.714 37 K HN 0.359 nan 8.250 nan 0.000 0.440 38 D N -0.688 119.750 120.400 0.063 0.000 2.525 38 D HA 0.077 4.717 4.640 -0.000 0.000 0.231 38 D C -0.326 175.494 176.300 -0.801 0.000 1.216 38 D CA -0.005 53.877 54.000 -0.197 0.000 0.813 38 D CB 0.842 41.567 40.800 -0.126 0.000 1.108 38 D HN 0.284 nan 8.370 nan 0.000 0.524 39 R N -1.274 118.936 120.500 -0.483 0.000 2.774 39 R HA 0.464 4.804 4.340 -0.000 0.000 0.279 39 R C -1.491 174.825 176.300 0.027 0.000 1.022 39 R CA -0.755 55.090 56.100 -0.426 0.000 0.855 39 R CB 0.184 30.317 30.300 -0.279 0.000 1.279 39 R HN -0.164 nan 8.270 nan 0.000 0.485 40 c N 1.636 120.298 118.600 0.105 0.000 2.200 40 c HA 0.342 4.912 4.570 -0.000 0.000 0.328 40 c C 0.389 174.582 174.090 0.172 0.000 1.148 40 c CA -0.542 55.903 56.329 0.194 0.000 1.624 40 c CB -0.366 42.219 42.510 0.124 0.000 2.167 40 c HN 0.724 nan 8.230 nan 0.000 0.484 41 K N 4.170 124.676 120.400 0.177 0.000 2.473 41 K HA -0.029 4.291 4.320 -0.000 0.000 0.277 41 K C -1.437 175.295 176.600 0.220 0.000 1.052 41 K CA -0.457 55.901 56.287 0.119 0.000 1.114 41 K CB 0.696 33.219 32.500 0.040 0.000 0.869 41 K HN 0.357 nan 8.250 nan 0.000 0.481 42 P HA -0.184 nan 4.420 nan 0.000 0.215 42 P C -0.207 177.211 177.300 0.195 0.000 1.157 42 P CA 0.730 63.915 63.100 0.142 0.000 0.868 42 P CB 0.248 31.989 31.700 0.069 0.000 0.788 43 V N -1.397 118.592 119.914 0.125 0.000 2.808 43 V HA 0.646 4.766 4.120 -0.000 0.000 0.308 43 V C -1.705 174.399 176.094 0.015 0.000 1.099 43 V CA -0.663 61.693 62.300 0.093 0.000 0.920 43 V CB 1.999 33.862 31.823 0.066 0.000 1.014 43 V HN -0.039 nan 8.190 nan 0.000 0.425 44 N N 2.422 121.092 118.700 -0.050 0.000 2.371 44 N HA 0.625 5.365 4.740 -0.000 0.000 0.280 44 N C -1.360 174.016 175.510 -0.224 0.000 1.084 44 N CA -0.246 52.702 53.050 -0.170 0.000 0.892 44 N CB 2.601 40.871 38.487 -0.361 0.000 1.653 44 N HN 0.629 nan 8.380 nan 0.000 0.480 45 T N 2.615 117.061 114.554 -0.180 0.000 2.807 45 T HA 0.515 4.865 4.350 -0.000 0.000 0.279 45 T C -1.044 173.499 174.700 -0.261 0.000 0.993 45 T CA -0.171 61.842 62.100 -0.145 0.000 0.970 45 T CB 0.231 69.067 68.868 -0.053 0.000 0.950 45 T HN 0.248 nan 8.240 nan 0.000 0.441 46 F N 1.848 121.792 119.950 -0.011 0.000 2.436 46 F HA 0.542 5.069 4.527 -0.000 0.000 0.340 46 F C 0.104 175.762 175.800 -0.235 0.000 1.113 46 F CA -1.011 56.916 58.000 -0.121 0.000 1.022 46 F CB 1.377 40.317 39.000 -0.100 0.000 1.128 46 F HN 0.180 nan 8.300 nan 0.000 0.466 47 V N 3.648 123.533 119.914 -0.049 0.000 2.394 47 V HA 0.211 4.331 4.120 -0.000 0.000 0.282 47 V C -0.031 175.969 176.094 -0.155 0.000 1.031 47 V CA -0.807 61.446 62.300 -0.079 0.000 0.881 47 V CB 0.922 32.759 31.823 0.023 0.000 0.982 47 V HN 0.616 nan 8.190 nan 0.000 0.451 48 H N 4.534 123.651 119.070 0.077 0.000 2.588 48 H HA 0.499 5.055 4.556 -0.000 0.000 0.223 48 H C -0.274 175.076 175.328 0.037 0.000 1.804 48 H CA -0.171 55.906 56.048 0.048 0.000 1.269 48 H CB 0.329 30.096 29.762 0.008 0.000 1.670 48 H HN 0.647 nan 8.280 nan 0.000 0.539 49 E N 0.602 120.868 120.200 0.110 0.000 2.458 49 E HA 0.196 4.546 4.350 -0.000 0.000 0.278 49 E C -0.137 176.507 176.600 0.073 0.000 1.004 49 E CA -0.738 55.712 56.400 0.084 0.000 0.823 49 E CB 1.726 31.469 29.700 0.071 0.000 1.396 49 E HN 0.381 nan 8.360 nan 0.000 0.463 50 S N -0.046 115.689 115.700 0.060 0.000 2.600 50 S HA 0.114 4.584 4.470 -0.000 0.000 0.265 50 S C 1.150 175.786 174.600 0.060 0.000 1.325 50 S CA -0.527 57.705 58.200 0.054 0.000 1.002 50 S CB 0.694 63.918 63.200 0.041 0.000 0.921 50 S HN 0.515 nan 8.310 nan 0.000 0.554 51 L N 1.961 123.220 121.223 0.059 0.000 2.046 51 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 51 L C 2.606 179.503 176.870 0.046 0.000 1.077 51 L CA 2.325 57.206 54.840 0.068 0.000 0.747 51 L CB -1.647 40.450 42.059 0.063 0.000 0.896 51 L HN 0.952 nan 8.230 nan 0.000 0.432 52 A N -0.698 122.141 122.820 0.032 0.000 1.917 52 A HA -0.281 4.038 4.320 -0.000 0.000 0.219 52 A C 2.003 179.595 177.584 0.014 0.000 1.182 52 A CA 2.152 54.199 52.037 0.016 0.000 0.633 52 A CB -1.009 18.000 19.000 0.015 0.000 0.819 52 A HN 0.526 nan 8.150 nan 0.000 0.448 53 D N -0.681 119.734 120.400 0.026 0.000 2.097 53 D HA -0.094 4.546 4.640 -0.000 0.000 0.195 53 D C 1.957 178.270 176.300 0.021 0.000 0.989 53 D CA 1.402 55.417 54.000 0.026 0.000 0.827 53 D CB -0.216 40.607 40.800 0.038 0.000 0.966 53 D HN 0.196 nan 8.370 nan 0.000 0.456 54 V N 0.445 120.384 119.914 0.042 0.000 2.427 54 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 54 V C 2.247 178.331 176.094 -0.017 0.000 1.051 54 V CA 1.511 63.840 62.300 0.049 0.000 1.048 54 V CB -0.487 31.421 31.823 0.142 0.000 0.666 54 V HN 0.235 nan 8.190 nan 0.000 0.456 55 Q N -0.019 119.766 119.800 -0.026 0.000 2.170 55 Q HA -0.117 4.223 4.340 -0.000 0.000 0.203 55 Q C 2.322 178.258 176.000 -0.107 0.000 0.976 55 Q CA 1.557 57.311 55.803 -0.082 0.000 0.858 55 Q CB -0.372 28.332 28.738 -0.058 0.000 0.907 55 Q HN 0.670 nan 8.270 nan 0.000 0.433 56 A N 0.317 123.093 122.820 -0.074 0.000 2.121 56 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 56 A C 2.169 179.672 177.584 -0.136 0.000 1.154 56 A CA 0.690 52.675 52.037 -0.086 0.000 0.679 56 A CB -0.279 18.698 19.000 -0.037 0.000 0.795 56 A HN 0.198 nan 8.150 nan 0.000 0.458 57 V N -0.994 118.840 119.914 -0.133 0.000 2.720 57 V HA -0.276 3.844 4.120 -0.000 0.000 0.256 57 V C 2.241 178.184 176.094 -0.252 0.000 1.082 57 V CA 1.693 63.897 62.300 -0.160 0.000 1.101 57 V CB -1.077 30.695 31.823 -0.084 0.000 0.693 57 V HN 0.711 nan 8.190 nan 0.000 0.479 58 c N -0.136 118.259 118.600 -0.342 0.000 2.466 58 c HA -0.024 4.546 4.570 -0.000 0.000 0.283 58 c C 2.329 175.875 174.090 -0.907 0.000 1.472 58 c CA 0.932 56.855 56.329 -0.678 0.000 1.765 58 c CB -1.354 40.874 42.510 -0.470 0.000 1.724 58 c HN 0.543 nan 8.230 nan 0.000 0.560 59 S N -0.513 114.898 115.700 -0.482 0.000 2.602 59 S HA 0.129 4.599 4.470 -0.000 0.000 0.240 59 S C 0.781 175.268 174.600 -0.189 0.000 0.992 59 S CA -0.134 57.875 58.200 -0.317 0.000 0.971 59 S CB 0.234 63.336 63.200 -0.164 0.000 0.855 59 S HN 0.687 nan 8.310 nan 0.000 0.481 60 Q N 1.303 120.948 119.800 -0.258 0.000 3.065 60 Q HA 0.355 4.695 4.340 -0.000 0.000 0.207 60 Q C 0.048 175.977 176.000 -0.119 0.000 1.165 60 Q CA -0.624 54.912 55.803 -0.445 0.000 0.371 60 Q CB 0.260 28.408 28.738 -0.983 0.000 5.665 60 Q HN 0.046 nan 8.270 nan 0.000 0.313 61 K N 2.235 122.494 120.400 -0.234 0.000 2.338 61 K HA 0.059 4.379 4.320 -0.000 0.000 0.290 61 K C -0.545 176.069 176.600 0.024 0.000 1.069 61 K CA 0.038 56.353 56.287 0.046 0.000 0.941 61 K CB 0.149 32.700 32.500 0.085 0.000 1.023 61 K HN 0.360 nan 8.250 nan 0.000 0.477 62 N N 3.544 122.236 118.700 -0.014 0.000 2.483 62 N HA 0.103 4.843 4.740 -0.000 0.000 0.264 62 N C -0.863 174.504 175.510 -0.239 0.000 1.197 62 N CA -0.365 52.484 53.050 -0.335 0.000 0.927 62 N CB 0.674 39.009 38.487 -0.255 0.000 1.065 62 N HN 0.337 nan 8.380 nan 0.000 0.461 63 V N 0.159 119.891 119.914 -0.304 0.000 3.049 63 V HA 0.769 4.889 4.120 -0.000 0.000 0.309 63 V C -0.259 175.721 176.094 -0.191 0.000 1.148 63 V CA -1.207 60.984 62.300 -0.181 0.000 0.990 63 V CB 0.984 32.732 31.823 -0.125 0.000 1.039 63 V HN 0.734 nan 8.190 nan 0.000 0.430 64 A N 1.670 124.415 122.820 -0.126 0.000 2.407 64 A HA 0.609 4.929 4.320 -0.000 0.000 0.248 64 A C 0.482 178.012 177.584 -0.090 0.000 1.082 64 A CA -0.060 51.914 52.037 -0.104 0.000 0.785 64 A CB 0.045 19.003 19.000 -0.071 0.000 1.020 64 A HN 1.251 nan 8.150 nan 0.000 0.489 65 c N 1.279 119.830 118.600 -0.081 0.000 2.580 65 c HA 0.212 4.782 4.570 -0.000 0.000 0.371 65 c C 2.080 176.144 174.090 -0.044 0.000 1.308 65 c CA -0.587 55.704 56.329 -0.063 0.000 2.428 65 c CB 0.361 42.837 42.510 -0.057 0.000 2.529 65 c HN 1.000 nan 8.230 nan 0.000 0.657 66 K N 1.584 121.964 120.400 -0.034 0.000 2.152 66 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 66 K C 1.256 177.843 176.600 -0.021 0.000 1.048 66 K CA 1.788 58.060 56.287 -0.024 0.000 0.933 66 K CB -0.244 32.245 32.500 -0.018 0.000 0.721 66 K HN 0.757 nan 8.250 nan 0.000 0.447 67 N N -0.590 118.097 118.700 -0.022 0.000 2.336 67 N HA 0.003 4.743 4.740 -0.000 0.000 0.189 67 N C 1.001 176.500 175.510 -0.018 0.000 1.113 67 N CA 0.935 53.976 53.050 -0.016 0.000 0.858 67 N CB 0.737 39.216 38.487 -0.012 0.000 0.970 67 N HN 0.248 nan 8.380 nan 0.000 0.471 68 G N -0.604 108.180 108.800 -0.025 0.000 2.234 68 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.235 68 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.235 68 G C -0.150 174.733 174.900 -0.029 0.000 0.997 68 G CA 0.005 45.089 45.100 -0.026 0.000 0.623 68 G HN 0.472 nan 8.290 nan 0.000 0.514 69 Q N 0.664 120.448 119.800 -0.028 0.000 2.421 69 Q HA 0.425 4.765 4.340 -0.000 0.000 0.255 69 Q C 1.363 177.331 176.000 -0.053 0.000 1.013 69 Q CA 0.918 56.705 55.803 -0.026 0.000 0.895 69 Q CB 0.525 29.252 28.738 -0.017 0.000 1.271 69 Q HN 0.485 nan 8.270 nan 0.000 0.460 70 T N -1.973 112.551 114.554 -0.051 0.000 3.251 70 T HA 0.075 4.425 4.350 -0.000 0.000 0.259 70 T C 0.298 174.915 174.700 -0.138 0.000 0.998 70 T CA -0.468 61.577 62.100 -0.092 0.000 0.905 70 T CB -0.230 68.599 68.868 -0.064 0.000 1.067 70 T HN 0.588 nan 8.240 nan 0.000 0.569 71 N N 0.051 118.683 118.700 -0.114 0.000 2.321 71 N HA 0.164 4.904 4.740 -0.000 0.000 0.242 71 N C -0.505 174.914 175.510 -0.151 0.000 1.141 71 N CA -0.509 52.492 53.050 -0.082 0.000 0.864 71 N CB -0.681 37.816 38.487 0.017 0.000 1.100 71 N HN 0.284 nan 8.380 nan 0.000 0.510 72 c N 0.805 119.207 118.600 -0.331 0.000 2.358 72 c HA 0.574 5.144 4.570 -0.000 0.000 0.342 72 c C -0.725 173.017 174.090 -0.580 0.000 1.234 72 c CA -0.346 55.822 56.329 -0.269 0.000 1.969 72 c CB -0.506 41.906 42.510 -0.164 0.000 2.346 72 c HN 0.409 nan 8.230 nan 0.000 0.525 73 Y N 1.047 121.293 120.300 -0.090 0.000 2.457 73 Y HA 0.473 5.023 4.550 -0.000 0.000 0.343 73 Y C -0.020 175.817 175.900 -0.105 0.000 0.994 73 Y CA -0.500 57.536 58.100 -0.106 0.000 1.031 73 Y CB 1.191 39.572 38.460 -0.132 0.000 1.246 73 Y HN 0.615 nan 8.280 nan 0.000 0.449 74 Q N 2.018 121.823 119.800 0.008 0.000 2.256 74 Q HA 0.521 4.861 4.340 -0.000 0.000 0.257 74 Q C -0.669 175.294 176.000 -0.061 0.000 0.936 74 Q CA -0.875 54.920 55.803 -0.014 0.000 0.903 74 Q CB 1.268 29.986 28.738 -0.033 0.000 1.263 74 Q HN 0.796 nan 8.270 nan 0.000 0.440 75 S N 2.897 118.604 115.700 0.011 0.000 2.564 75 S HA 0.077 4.547 4.470 -0.000 0.000 0.278 75 S C 0.364 175.048 174.600 0.141 0.000 1.333 75 S CA -0.464 57.741 58.200 0.008 0.000 1.048 75 S CB 0.355 63.608 63.200 0.087 0.000 0.900 75 S HN 0.657 nan 8.310 nan 0.000 0.505 76 Y N 2.061 122.452 120.300 0.151 0.000 2.242 76 Y HA 0.003 4.553 4.550 -0.000 0.000 0.291 76 Y C 1.807 177.873 175.900 0.275 0.000 1.137 76 Y CA 0.694 58.883 58.100 0.147 0.000 1.181 76 Y CB -0.798 37.713 38.460 0.084 0.000 0.989 76 Y HN 0.869 nan 8.280 nan 0.000 0.527 77 S N -1.318 114.598 115.700 0.360 0.000 2.689 77 S HA 0.526 4.996 4.470 -0.000 0.000 0.306 77 S C 0.002 174.528 174.600 -0.124 0.000 1.104 77 S CA -0.625 57.682 58.200 0.178 0.000 0.973 77 S CB 1.697 64.961 63.200 0.107 0.000 1.121 77 S HN 0.197 nan 8.310 nan 0.000 0.523 78 T N -0.365 113.970 114.554 -0.364 0.000 2.899 78 T HA 0.584 4.934 4.350 -0.000 0.000 0.295 78 T C -0.074 174.543 174.700 -0.139 0.000 1.033 78 T CA -0.539 61.317 62.100 -0.406 0.000 1.084 78 T CB -0.155 68.512 68.868 -0.334 0.000 0.979 78 T HN 0.676 nan 8.240 nan 0.000 0.532 79 M N 1.550 121.098 119.600 -0.086 0.000 2.572 79 M HA 0.412 4.892 4.480 -0.000 0.000 0.299 79 M C 0.030 176.339 176.300 0.014 0.000 1.205 79 M CA -0.969 54.324 55.300 -0.011 0.000 0.876 79 M CB 2.597 35.209 32.600 0.020 0.000 1.728 79 M HN 0.726 nan 8.290 nan 0.000 0.458 80 S N 3.014 118.745 115.700 0.052 0.000 2.528 80 S HA 0.684 5.154 4.470 -0.000 0.000 0.277 80 S C -0.618 174.094 174.600 0.185 0.000 1.297 80 S CA -0.600 57.654 58.200 0.090 0.000 1.052 80 S CB -0.023 63.221 63.200 0.074 0.000 0.917 80 S HN 0.603 nan 8.310 nan 0.000 0.492 81 I N 1.241 121.923 120.570 0.185 0.000 3.191 81 I HA 0.678 4.848 4.170 -0.000 0.000 0.313 81 I C -1.216 175.023 176.117 0.203 0.000 1.193 81 I CA -0.842 60.567 61.300 0.181 0.000 0.968 81 I CB 2.253 40.299 38.000 0.078 0.000 1.262 81 I HN 0.400 nan 8.210 nan 0.000 0.456 82 T N 1.686 116.358 114.554 0.197 0.000 2.881 82 T HA 0.369 4.719 4.350 -0.000 0.000 0.291 82 T C -1.033 173.783 174.700 0.193 0.000 0.990 82 T CA -0.450 61.778 62.100 0.213 0.000 0.976 82 T CB 1.266 70.315 68.868 0.301 0.000 0.970 82 T HN 0.502 nan 8.240 nan 0.000 0.438 83 D N 1.591 122.073 120.400 0.136 0.000 2.255 83 D HA 0.392 5.032 4.640 -0.000 0.000 0.249 83 D C -0.474 175.912 176.300 0.144 0.000 1.078 83 D CA -0.148 53.915 54.000 0.105 0.000 0.896 83 D CB 1.459 42.305 40.800 0.076 0.000 1.194 83 D HN 0.486 nan 8.370 nan 0.000 0.429 84 c N 2.248 120.913 118.600 0.110 0.000 2.340 84 c HA 0.512 5.082 4.570 -0.000 0.000 0.323 84 c C 0.257 174.456 174.090 0.182 0.000 1.260 84 c CA -0.797 55.609 56.329 0.128 0.000 1.464 84 c CB 0.766 43.262 42.510 -0.023 0.000 2.156 84 c HN 0.528 nan 8.230 nan 0.000 0.476 85 R N 2.171 122.846 120.500 0.292 0.000 2.575 85 R HA 0.372 4.712 4.340 -0.000 0.000 0.293 85 R C -0.403 176.078 176.300 0.301 0.000 0.983 85 R CA -0.315 55.949 56.100 0.273 0.000 0.887 85 R CB 1.219 31.604 30.300 0.142 0.000 1.184 85 R HN 0.905 nan 8.270 nan 0.000 0.445 86 E N 2.426 122.732 120.200 0.176 0.000 2.452 86 E HA -0.025 4.325 4.350 -0.000 0.000 0.261 86 E C -0.225 176.310 176.600 -0.108 0.000 0.987 86 E CA 0.088 56.351 56.400 -0.228 0.000 0.926 86 E CB 0.746 30.318 29.700 -0.214 0.000 0.934 86 E HN 0.631 nan 8.360 nan 0.000 0.452 87 T N 1.130 115.596 114.554 -0.147 0.000 2.726 87 T HA 0.227 4.577 4.350 -0.000 0.000 0.294 87 T C 1.325 175.990 174.700 -0.060 0.000 1.013 87 T CA -0.309 61.752 62.100 -0.065 0.000 0.996 87 T CB 1.278 70.113 68.868 -0.055 0.000 1.016 87 T HN 0.526 nan 8.240 nan 0.000 0.529 88 G N 0.096 108.877 108.800 -0.032 0.000 2.443 88 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.219 88 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.219 88 G C 1.635 176.517 174.900 -0.030 0.000 1.131 88 G CA 0.756 45.841 45.100 -0.025 0.000 0.775 88 G HN 0.879 nan 8.290 nan 0.000 0.547 89 S N -0.291 115.387 115.700 -0.036 0.000 2.478 89 S HA 0.207 4.677 4.470 -0.000 0.000 0.222 89 S C 1.322 175.893 174.600 -0.049 0.000 1.008 89 S CA 0.336 58.515 58.200 -0.035 0.000 0.928 89 S CB -0.017 63.166 63.200 -0.029 0.000 0.781 89 S HN 0.209 nan 8.310 nan 0.000 0.518 90 S N 2.222 117.875 115.700 -0.079 0.000 2.626 90 S HA 0.109 4.579 4.470 -0.000 0.000 0.303 90 S C -0.526 174.037 174.600 -0.061 0.000 1.256 90 S CA 0.230 58.365 58.200 -0.108 0.000 1.069 90 S CB -0.182 62.891 63.200 -0.211 0.000 0.807 90 S HN 0.466 nan 8.310 nan 0.000 0.500 91 K N 3.983 124.362 120.400 -0.036 0.000 2.652 91 K HA 0.089 4.409 4.320 -0.000 0.000 0.249 91 K C -1.288 175.340 176.600 0.046 0.000 0.986 91 K CA -0.646 55.649 56.287 0.013 0.000 0.867 91 K CB 1.248 33.752 32.500 0.007 0.000 1.201 91 K HN 0.689 nan 8.250 nan 0.000 0.450 92 Y N 5.240 125.523 120.300 -0.029 0.000 2.904 92 Y HA -0.074 4.476 4.550 -0.000 0.000 0.336 92 Y C -1.145 174.749 175.900 -0.010 0.000 1.263 92 Y CA -0.285 57.807 58.100 -0.013 0.000 1.547 92 Y CB 0.643 39.101 38.460 -0.003 0.000 1.272 92 Y HN 0.487 nan 8.280 nan 0.000 0.596 93 P HA 0.054 nan 4.420 nan 0.000 0.256 93 P C -0.955 176.122 177.300 -0.372 0.000 1.384 93 P CA 0.350 62.839 63.100 -1.019 0.000 0.879 93 P CB 0.191 31.308 31.700 -0.972 0.000 1.403 94 N N 0.623 119.211 118.700 -0.186 0.000 3.194 94 N HA 0.115 4.855 4.740 -0.000 0.000 0.271 94 N C -0.436 175.031 175.510 -0.071 0.000 1.308 94 N CA -0.219 52.769 53.050 -0.103 0.000 1.042 94 N CB 0.146 38.585 38.487 -0.079 0.000 1.310 94 N HN 0.123 nan 8.380 nan 0.000 0.502 95 c N 1.322 119.895 118.600 -0.045 0.000 2.629 95 c HA 0.609 5.179 4.570 -0.000 0.000 0.410 95 c C 1.066 175.072 174.090 -0.139 0.000 1.339 95 c CA -0.702 55.580 56.329 -0.079 0.000 1.810 95 c CB -0.919 41.639 42.510 0.080 0.000 2.549 95 c HN 0.558 nan 8.230 nan 0.000 0.589 96 A N 3.492 126.120 122.820 -0.319 0.000 2.386 96 A HA 0.866 5.186 4.320 -0.000 0.000 0.311 96 A C -1.394 175.935 177.584 -0.424 0.000 1.068 96 A CA -0.383 51.527 52.037 -0.212 0.000 0.743 96 A CB 0.800 19.733 19.000 -0.112 0.000 1.258 96 A HN 0.795 nan 8.150 nan 0.000 0.429 97 Y N 0.355 120.677 120.300 0.036 0.000 2.545 97 Y HA 0.580 5.130 4.550 -0.000 0.000 0.348 97 Y C 0.189 176.122 175.900 0.056 0.000 1.002 97 Y CA -0.681 57.448 58.100 0.049 0.000 1.039 97 Y CB 2.263 40.761 38.460 0.064 0.000 1.271 97 Y HN 0.697 nan 8.280 nan 0.000 0.467 98 K N 0.942 121.479 120.400 0.229 0.000 2.182 98 K HA 0.527 4.847 4.320 -0.000 0.000 0.262 98 K C -1.137 175.573 176.600 0.183 0.000 0.957 98 K CA -0.407 55.974 56.287 0.157 0.000 0.842 98 K CB 1.105 33.668 32.500 0.105 0.000 1.099 98 K HN 0.718 nan 8.250 nan 0.000 0.438 99 T N 2.736 117.386 114.554 0.159 0.000 2.767 99 T HA 0.249 4.599 4.350 -0.000 0.000 0.284 99 T C -0.870 173.898 174.700 0.115 0.000 0.973 99 T CA -0.259 61.942 62.100 0.169 0.000 0.996 99 T CB 1.252 70.233 68.868 0.188 0.000 0.927 99 T HN 0.510 nan 8.240 nan 0.000 0.456 100 T N 3.854 118.475 114.554 0.112 0.000 2.864 100 T HA 0.339 4.689 4.350 -0.000 0.000 0.299 100 T C -0.312 174.426 174.700 0.062 0.000 1.011 100 T CA -0.680 61.464 62.100 0.073 0.000 0.975 100 T CB 1.511 70.420 68.868 0.069 0.000 0.962 100 T HN 0.473 nan 8.240 nan 0.000 0.448 101 Q N 2.387 122.203 119.800 0.027 0.000 2.306 101 Q HA 0.774 5.114 4.340 -0.000 0.000 0.241 101 Q C -0.678 175.332 176.000 0.016 0.000 0.948 101 Q CA -0.185 55.623 55.803 0.008 0.000 0.886 101 Q CB 0.935 29.644 28.738 -0.049 0.000 1.227 101 Q HN 0.892 nan 8.270 nan 0.000 0.457 102 A N 2.890 125.724 122.820 0.023 0.000 2.540 102 A HA 0.632 4.952 4.320 -0.000 0.000 0.291 102 A C -1.730 175.863 177.584 0.016 0.000 1.083 102 A CA -0.662 51.386 52.037 0.018 0.000 0.650 102 A CB 1.277 20.293 19.000 0.027 0.000 1.292 102 A HN 0.711 nan 8.150 nan 0.000 0.435 103 N N 0.236 118.937 118.700 0.002 0.000 2.577 103 N HA 0.497 5.237 4.740 -0.000 0.000 0.275 103 N C -1.171 174.318 175.510 -0.036 0.000 1.091 103 N CA -0.264 52.776 53.050 -0.016 0.000 0.843 103 N CB 0.717 39.189 38.487 -0.025 0.000 1.295 103 N HN 0.603 nan 8.380 nan 0.000 0.530 104 K N 1.216 121.590 120.400 -0.044 0.000 2.469 104 K HA 0.345 4.665 4.320 -0.000 0.000 0.268 104 K C -0.976 175.565 176.600 -0.098 0.000 1.027 104 K CA -0.830 55.426 56.287 -0.052 0.000 0.893 104 K CB 1.176 33.692 32.500 0.026 0.000 1.460 104 K HN 0.455 nan 8.250 nan 0.000 0.449 105 H N 0.533 119.622 119.070 0.032 0.000 2.615 105 H HA 0.297 4.853 4.556 -0.000 0.000 0.363 105 H C 0.167 175.508 175.328 0.021 0.000 1.148 105 H CA -0.207 55.859 56.048 0.031 0.000 1.401 105 H CB 0.540 30.322 29.762 0.034 0.000 1.461 105 H HN 0.431 nan 8.280 nan 0.000 0.588 106 I N -0.374 120.274 120.570 0.129 0.000 2.797 106 I HA 0.571 4.741 4.170 -0.000 0.000 0.307 106 I C -0.875 175.277 176.117 0.058 0.000 1.033 106 I CA -0.947 60.398 61.300 0.074 0.000 1.071 106 I CB 1.872 39.906 38.000 0.056 0.000 1.255 106 I HN 0.382 nan 8.210 nan 0.000 0.445 107 I N 5.032 125.620 120.570 0.030 0.000 2.447 107 I HA 0.504 4.674 4.170 -0.000 0.000 0.287 107 I C -0.651 175.468 176.117 0.003 0.000 1.023 107 I CA -0.956 60.350 61.300 0.011 0.000 1.083 107 I CB 2.050 40.045 38.000 -0.009 0.000 1.245 107 I HN 0.557 nan 8.210 nan 0.000 0.434 108 V N 2.588 122.506 119.914 0.006 0.000 2.823 108 V HA 0.922 5.042 4.120 -0.000 0.000 0.312 108 V C -0.077 176.002 176.094 -0.025 0.000 1.072 108 V CA -0.705 61.584 62.300 -0.020 0.000 0.937 108 V CB 1.681 33.458 31.823 -0.077 0.000 1.013 108 V HN 0.755 nan 8.190 nan 0.000 0.430 109 A N 2.517 125.299 122.820 -0.063 0.000 2.309 109 A HA 0.769 5.089 4.320 -0.000 0.000 0.298 109 A C -0.050 177.473 177.584 -0.101 0.000 1.165 109 A CA -0.298 51.705 52.037 -0.057 0.000 0.821 109 A CB 0.427 19.386 19.000 -0.070 0.000 1.102 109 A HN 1.171 nan 8.150 nan 0.000 0.500 110 c N 1.287 119.870 118.600 -0.028 0.000 2.614 110 c HA 0.844 5.414 4.570 -0.000 0.000 0.320 110 c C 0.025 174.042 174.090 -0.122 0.000 1.200 110 c CA -0.522 55.749 56.329 -0.097 0.000 1.700 110 c CB 1.097 43.565 42.510 -0.070 0.000 2.275 110 c HN 0.950 nan 8.230 nan 0.000 0.492 111 E N -0.181 119.903 120.200 -0.192 0.000 2.413 111 E HA 0.494 4.844 4.350 -0.000 0.000 0.277 111 E C -0.427 176.097 176.600 -0.127 0.000 0.958 111 E CA -0.596 55.653 56.400 -0.251 0.000 0.779 111 E CB 1.919 31.264 29.700 -0.593 0.000 1.278 111 E HN 0.841 nan 8.360 nan 0.000 0.456 112 G N 0.760 109.560 108.800 0.001 0.000 2.569 112 G HA2 0.141 4.101 3.960 -0.000 0.000 0.249 112 G HA3 0.141 4.101 3.960 -0.000 0.000 0.249 112 G C -0.373 174.551 174.900 0.041 0.000 1.216 112 G CA -0.232 44.895 45.100 0.045 0.000 0.845 112 G HN 0.472 nan 8.290 nan 0.000 0.568 113 N N 1.062 119.777 118.700 0.025 0.000 2.531 113 N HA 0.302 5.042 4.740 -0.000 0.000 0.268 113 N C -1.982 173.548 175.510 0.034 0.000 1.023 113 N CA -1.134 51.932 53.050 0.027 0.000 0.896 113 N CB 1.799 40.284 38.487 -0.003 0.000 1.233 113 N HN 0.461 nan 8.380 nan 0.000 0.512 114 P HA 0.157 nan 4.420 nan 0.000 0.275 114 P C -1.583 175.808 177.300 0.151 0.000 1.266 114 P CA -0.105 63.043 63.100 0.079 0.000 0.793 114 P CB 0.877 32.608 31.700 0.052 0.000 1.074 115 Y N 0.637 120.930 120.300 -0.011 0.000 2.333 115 Y HA 0.413 4.963 4.550 -0.000 0.000 0.324 115 Y C -0.593 175.299 175.900 -0.014 0.000 1.033 115 Y CA -0.788 57.305 58.100 -0.013 0.000 1.224 115 Y CB 0.875 39.329 38.460 -0.011 0.000 1.120 115 Y HN 0.351 nan 8.280 nan 0.000 0.457 116 V N 3.130 122.956 119.914 -0.148 0.000 3.113 116 V HA 0.830 4.950 4.120 -0.000 0.000 0.316 116 V C -2.574 173.386 176.094 -0.224 0.000 1.125 116 V CA -2.690 59.524 62.300 -0.143 0.000 1.026 116 V CB 1.152 32.931 31.823 -0.073 0.000 1.080 116 V HN 0.631 nan 8.190 nan 0.000 0.444 117 P HA 0.495 nan 4.420 nan 0.000 0.275 117 P C 0.204 177.403 177.300 -0.169 0.000 1.227 117 P CA 0.033 63.041 63.100 -0.153 0.000 0.781 117 P CB 1.281 32.934 31.700 -0.079 0.000 0.906 118 V N -1.848 117.926 119.914 -0.233 0.000 3.380 118 V HA 0.335 4.455 4.120 -0.000 0.000 0.277 118 V C -0.060 175.665 176.094 -0.614 0.000 1.590 118 V CA 0.267 62.334 62.300 -0.389 0.000 1.019 118 V CB -0.421 31.119 31.823 -0.473 0.000 0.828 118 V HN 0.491 nan 8.190 nan 0.000 0.427 119 H N -0.116 118.945 119.070 -0.015 0.000 2.996 119 H HA 0.540 5.096 4.556 -0.000 0.000 0.368 119 H C -1.968 173.386 175.328 0.043 0.000 1.185 119 H CA -0.963 55.099 56.048 0.023 0.000 1.160 119 H CB 2.345 32.106 29.762 -0.001 0.000 1.820 119 H HN 0.220 nan 8.280 nan 0.000 0.547 120 F N 2.159 122.175 119.950 0.110 0.000 2.308 120 F HA 0.140 4.667 4.527 -0.000 0.000 0.370 120 F C 1.115 176.940 175.800 0.041 0.000 1.100 120 F CA -0.502 57.528 58.000 0.049 0.000 1.108 120 F CB 0.553 39.571 39.000 0.030 0.000 1.293 120 F HN 0.608 nan 8.300 nan 0.000 0.478 121 D N 3.889 124.187 120.400 -0.169 0.000 2.084 121 D HA 0.228 4.868 4.640 -0.000 0.000 0.196 121 D C 0.247 176.532 176.300 -0.025 0.000 0.985 121 D CA 1.663 55.614 54.000 -0.082 0.000 0.826 121 D CB 0.326 41.048 40.800 -0.130 0.000 0.978 121 D HN 0.629 nan 8.370 nan 0.000 0.456 122 A N -1.505 121.210 122.820 -0.176 0.000 2.415 122 A HA 0.512 4.832 4.320 -0.000 0.000 0.294 122 A C -1.454 176.150 177.584 0.034 0.000 1.019 122 A CA -0.228 51.850 52.037 0.069 0.000 0.603 122 A CB 0.331 19.351 19.000 0.033 0.000 1.382 122 A HN 0.315 nan 8.150 nan 0.000 0.483 123 S N -0.672 115.130 115.700 0.171 0.000 2.526 123 S HA 0.845 5.315 4.470 -0.000 0.000 0.293 123 S C -0.644 173.996 174.600 0.068 0.000 1.092 123 S CA -0.099 58.186 58.200 0.141 0.000 0.980 123 S CB 1.262 64.603 63.200 0.235 0.000 1.048 123 S HN 2.327 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.936 119.914 0.037 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 124 V CA 0.000 62.314 62.300 0.024 0.000 1.235 124 V CB 0.000 31.827 31.823 0.006 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556