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 6rat_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 0.000 176.612 176.600 0.019 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 1.844 122.056 120.200 0.021 0.000 2.465 2 E HA -0.016 4.334 4.350 0.001 0.000 0.260 2 E C -0.262 176.357 176.600 0.032 0.000 0.980 2 E CA 0.313 56.728 56.400 0.026 0.000 0.927 2 E CB 0.602 30.317 29.700 0.025 0.000 0.934 2 E HN 0.522 nan 8.360 nan 0.000 0.459 3 T N 1.386 115.962 114.554 0.037 0.000 2.813 3 T HA 0.305 4.655 4.350 0.001 0.000 0.297 3 T C 1.203 175.938 174.700 0.058 0.000 1.036 3 T CA -0.202 61.924 62.100 0.042 0.000 1.044 3 T CB 1.547 70.438 68.868 0.038 0.000 0.993 3 T HN 0.514 nan 8.240 nan 0.000 0.535 4 A N 1.617 124.473 122.820 0.060 0.000 1.902 4 A HA 0.162 4.482 4.320 0.001 0.000 0.217 4 A C 2.660 180.315 177.584 0.119 0.000 1.181 4 A CA 1.831 53.919 52.037 0.086 0.000 0.623 4 A CB -1.530 17.511 19.000 0.069 0.000 0.818 4 A HN 1.258 nan 8.150 nan 0.000 0.443 5 A N -0.182 122.686 122.820 0.081 0.000 1.902 5 A HA 0.176 4.496 4.320 0.001 0.000 0.217 5 A C 2.513 180.184 177.584 0.146 0.000 1.181 5 A CA 2.074 54.163 52.037 0.086 0.000 0.623 5 A CB -1.014 18.006 19.000 0.034 0.000 0.818 5 A HN 1.047 nan 8.150 nan 0.000 0.443 6 A N -0.219 122.663 122.820 0.103 0.000 1.902 6 A HA -0.163 4.157 4.320 0.001 0.000 0.217 6 A C 2.127 179.772 177.584 0.102 0.000 1.181 6 A CA 2.008 54.101 52.037 0.093 0.000 0.623 6 A CB -0.478 18.557 19.000 0.059 0.000 0.818 6 A HN 0.557 nan 8.150 nan 0.000 0.443 7 K N -1.447 119.014 120.400 0.103 0.000 2.063 7 K HA -0.195 4.125 4.320 0.001 0.000 0.208 7 K C 1.786 178.447 176.600 0.101 0.000 1.048 7 K CA 1.802 58.137 56.287 0.079 0.000 0.928 7 K CB -0.357 32.193 32.500 0.084 0.000 0.713 7 K HN 0.411 nan 8.250 nan 0.000 0.442 8 F N 2.133 122.124 119.950 0.069 0.000 2.102 8 F HA -0.176 4.352 4.527 0.001 0.000 0.298 8 F C 1.882 177.745 175.800 0.104 0.000 1.105 8 F CA 1.781 59.872 58.000 0.152 0.000 1.239 8 F CB -0.058 39.029 39.000 0.145 0.000 0.991 8 F HN 0.140 nan 8.300 nan 0.000 0.474 9 E N -0.128 120.224 120.200 0.254 0.000 2.058 9 E HA -0.282 4.068 4.350 0.001 0.000 0.194 9 E C 2.348 178.945 176.600 -0.005 0.000 0.997 9 E CA 1.377 57.857 56.400 0.133 0.000 0.801 9 E CB -0.315 29.470 29.700 0.142 0.000 0.746 9 E HN 0.395 nan 8.360 nan 0.000 0.450 10 R N 0.903 121.391 120.500 -0.020 0.000 2.075 10 R HA -0.151 4.190 4.340 0.001 0.000 0.232 10 R C 2.165 178.382 176.300 -0.139 0.000 1.126 10 R CA 1.505 57.575 56.100 -0.049 0.000 0.963 10 R CB 0.095 30.372 30.300 -0.038 0.000 0.858 10 R HN 0.189 nan 8.270 nan 0.000 0.435 11 Q N -1.509 118.084 119.800 -0.344 0.000 2.269 11 Q HA -0.068 4.273 4.340 0.001 0.000 0.201 11 Q C 0.893 176.218 176.000 -1.124 0.000 0.946 11 Q CA 0.796 56.162 55.803 -0.728 0.000 0.877 11 Q CB 0.452 28.600 28.738 -0.984 0.000 0.963 11 Q HN 0.572 nan 8.270 nan 0.000 0.472 12 H N -1.958 116.765 119.070 -0.578 0.000 3.360 12 H HA 0.262 4.818 4.556 0.000 0.000 0.262 12 H C 0.042 175.181 175.328 -0.316 0.000 1.149 12 H CA 0.011 55.637 56.048 -0.704 0.000 1.181 12 H CB 0.954 30.054 29.762 -1.103 0.000 1.564 12 H HN 0.087 nan 8.280 nan 0.000 0.565 13 M N 1.327 120.906 119.600 -0.035 0.000 2.268 13 M HA 0.222 4.702 4.480 0.001 0.000 0.344 13 M C -0.543 175.810 176.300 0.088 0.000 1.106 13 M CA -0.372 54.964 55.300 0.059 0.000 1.010 13 M CB 1.744 34.397 32.600 0.089 0.000 1.649 13 M HN -0.038 nan 8.290 nan 0.000 0.443 14 D N 1.039 121.450 120.400 0.018 0.000 2.405 14 D HA 0.323 4.964 4.640 0.001 0.000 0.264 14 D C 0.029 176.349 176.300 0.034 0.000 1.240 14 D CA -0.016 53.972 54.000 -0.020 0.000 0.893 14 D CB 0.798 41.530 40.800 -0.114 0.000 1.198 14 D HN 0.425 nan 8.370 nan 0.000 0.514 15 S N -0.046 115.689 115.700 0.058 0.000 2.522 15 S HA -0.093 4.378 4.470 0.001 0.000 0.227 15 S C 1.896 176.545 174.600 0.081 0.000 0.986 15 S CA 0.756 59.002 58.200 0.077 0.000 0.929 15 S CB 0.099 63.337 63.200 0.063 0.000 0.769 15 S HN 0.564 nan 8.310 nan 0.000 0.529 16 S N 1.343 117.089 115.700 0.077 0.000 2.522 16 S HA 0.008 4.478 4.470 0.001 0.000 0.227 16 S C 0.864 175.515 174.600 0.085 0.000 0.986 16 S CA 0.529 58.767 58.200 0.065 0.000 0.929 16 S CB -0.344 62.880 63.200 0.039 0.000 0.769 16 S HN 0.525 nan 8.310 nan 0.000 0.529 17 T N -1.294 113.347 114.554 0.145 0.000 2.903 17 T HA 0.591 4.941 4.350 0.001 0.000 0.299 17 T C 0.601 175.370 174.700 0.114 0.000 1.093 17 T CA -0.099 62.072 62.100 0.118 0.000 1.002 17 T CB 1.702 70.659 68.868 0.147 0.000 1.127 17 T HN 0.139 nan 8.240 nan 0.000 0.488 18 S N 0.483 116.145 115.700 -0.064 0.000 2.501 18 S HA 0.600 5.070 4.470 0.001 0.000 0.220 18 S C 0.820 175.160 174.600 -0.433 0.000 0.997 18 S CA 0.118 58.241 58.200 -0.128 0.000 0.919 18 S CB -0.349 62.800 63.200 -0.084 0.000 0.778 18 S HN 1.592 nan 8.310 nan 0.000 0.523 19 A N 0.176 122.568 122.820 -0.713 0.000 2.544 19 A HA 0.758 5.078 4.320 0.001 0.000 0.291 19 A C -0.838 176.254 177.584 -0.819 0.000 1.055 19 A CA -0.538 50.919 52.037 -0.966 0.000 0.651 19 A CB 0.015 18.747 19.000 -0.446 0.000 1.296 19 A HN 0.978 nan 8.150 nan 0.000 0.431 20 A N 0.362 122.725 122.820 -0.761 0.000 2.440 20 A HA 0.520 4.840 4.320 0.001 0.000 0.251 20 A C 1.205 178.624 177.584 -0.275 0.000 1.089 20 A CA 0.538 52.151 52.037 -0.707 0.000 0.779 20 A CB -0.150 18.467 19.000 -0.639 0.000 1.022 20 A HN 2.082 nan 8.150 nan 0.000 0.492 21 S N 0.715 116.350 115.700 -0.107 0.000 2.535 21 S HA 0.331 4.802 4.470 0.001 0.000 0.214 21 S C 0.522 175.116 174.600 -0.009 0.000 0.980 21 S CA 0.539 58.710 58.200 -0.048 0.000 0.907 21 S CB -0.510 62.683 63.200 -0.012 0.000 0.790 21 S HN 1.947 nan 8.310 nan 0.000 0.510 22 S N 0.254 115.969 115.700 0.025 0.000 2.611 22 S HA 0.453 4.923 4.470 0.001 0.000 0.268 22 S C 0.583 175.222 174.600 0.066 0.000 1.156 22 S CA -0.010 58.212 58.200 0.036 0.000 0.817 22 S CB 0.748 63.971 63.200 0.038 0.000 1.122 22 S HN 0.456 nan 8.310 nan 0.000 0.466 23 S N 0.751 116.482 115.700 0.052 0.000 2.469 23 S HA -0.067 4.404 4.470 0.001 0.000 0.238 23 S C 1.007 175.661 174.600 0.091 0.000 0.998 23 S CA 0.944 59.184 58.200 0.067 0.000 0.957 23 S CB -0.835 62.393 63.200 0.047 0.000 0.764 23 S HN 0.681 nan 8.310 nan 0.000 0.514 24 N N 0.217 118.966 118.700 0.081 0.000 2.461 24 N HA 0.058 4.798 4.740 0.001 0.000 0.188 24 N C 0.944 176.497 175.510 0.072 0.000 1.134 24 N CA 0.239 53.331 53.050 0.069 0.000 0.878 24 N CB -0.246 38.261 38.487 0.032 0.000 0.972 24 N HN 0.600 nan 8.380 nan 0.000 0.456 25 Y N 1.312 121.601 120.300 -0.019 0.000 2.081 25 Y HA -0.357 4.193 4.550 0.001 0.000 0.280 25 Y C 2.488 178.338 175.900 -0.084 0.000 1.163 25 Y CA 1.724 59.788 58.100 -0.059 0.000 1.135 25 Y CB -0.507 37.925 38.460 -0.046 0.000 0.970 25 Y HN 0.072 nan 8.280 nan 0.000 0.498 26 c N 0.736 119.406 118.600 0.116 0.000 2.429 26 c HA -0.197 4.374 4.570 0.001 0.000 0.277 26 c C 2.520 176.572 174.090 -0.065 0.000 1.262 26 c CA 1.330 57.663 56.329 0.007 0.000 1.733 26 c CB -1.417 41.188 42.510 0.158 0.000 2.010 26 c HN 0.644 nan 8.230 nan 0.000 0.483 27 N N 0.792 119.532 118.700 0.067 0.000 2.069 27 N HA -0.151 4.589 4.740 0.001 0.000 0.191 27 N C 1.779 177.268 175.510 -0.035 0.000 1.031 27 N CA 1.439 54.553 53.050 0.106 0.000 0.852 27 N CB -0.559 37.986 38.487 0.096 0.000 1.018 27 N HN 0.664 nan 8.380 nan 0.000 0.423 28 Q N -0.344 119.381 119.800 -0.126 0.000 2.046 28 Q HA 0.045 4.385 4.340 0.001 0.000 0.200 28 Q C 1.984 177.816 176.000 -0.280 0.000 0.975 28 Q CA 0.982 56.675 55.803 -0.184 0.000 0.836 28 Q CB -0.040 28.576 28.738 -0.204 0.000 0.896 28 Q HN 0.307 nan 8.270 nan 0.000 0.428 29 M N -0.266 119.046 119.600 -0.480 0.000 2.132 29 M HA -0.081 4.400 4.480 0.001 0.000 0.263 29 M C 2.096 178.237 176.300 -0.265 0.000 1.065 29 M CA 1.212 56.159 55.300 -0.587 0.000 1.122 29 M CB -0.581 31.235 32.600 -1.306 0.000 1.365 29 M HN 0.318 nan 8.290 nan 0.000 0.411 30 M N 0.065 119.549 119.600 -0.194 0.000 2.117 30 M HA -0.185 4.295 4.480 0.001 0.000 0.262 30 M C 2.135 178.397 176.300 -0.064 0.000 1.065 30 M CA 1.589 56.812 55.300 -0.129 0.000 1.114 30 M CB -1.285 31.083 32.600 -0.388 0.000 1.361 30 M HN 0.139 nan 8.290 nan 0.000 0.408 31 K N 0.976 121.340 120.400 -0.060 0.000 2.007 31 K HA -0.078 4.242 4.320 0.001 0.000 0.206 31 K C 2.111 178.680 176.600 -0.052 0.000 1.047 31 K CA 2.092 58.359 56.287 -0.034 0.000 0.937 31 K CB -0.460 32.019 32.500 -0.034 0.000 0.718 31 K HN 0.325 nan 8.250 nan 0.000 0.438 32 S N 0.031 115.677 115.700 -0.090 0.000 2.399 32 S HA -0.090 4.381 4.470 0.001 0.000 0.231 32 S C 1.688 176.246 174.600 -0.070 0.000 1.022 32 S CA 0.601 58.748 58.200 -0.089 0.000 0.983 32 S CB -0.303 62.819 63.200 -0.130 0.000 0.803 32 S HN 0.210 nan 8.310 nan 0.000 0.480 33 R N 1.559 122.020 120.500 -0.065 0.000 2.310 33 R HA 0.243 4.583 4.340 0.001 0.000 0.202 33 R C -0.012 176.271 176.300 -0.029 0.000 0.933 33 R CA 0.476 56.556 56.100 -0.033 0.000 1.054 33 R CB -1.448 28.864 30.300 0.019 0.000 0.985 33 R HN 0.694 nan 8.270 nan 0.000 0.489 34 N N -0.230 118.456 118.700 -0.024 0.000 2.776 34 N HA -0.160 4.581 4.740 0.001 0.000 0.250 34 N C 0.315 175.823 175.510 -0.004 0.000 1.112 34 N CA 0.418 53.462 53.050 -0.009 0.000 0.733 34 N CB -1.513 36.971 38.487 -0.006 0.000 1.097 34 N HN 0.187 nan 8.380 nan 0.000 0.558 35 L N -0.652 120.562 121.223 -0.015 0.000 2.552 35 L HA 0.042 4.382 4.340 0.001 0.000 0.227 35 L C 1.857 178.755 176.870 0.047 0.000 1.146 35 L CA 1.454 56.282 54.840 -0.020 0.000 0.858 35 L CB -0.317 41.692 42.059 -0.084 0.000 0.969 35 L HN 0.444 nan 8.230 nan 0.000 0.451 36 T N -4.928 109.674 114.554 0.080 0.000 3.182 36 T HA 0.095 4.445 4.350 0.001 0.000 0.277 36 T C 1.337 176.159 174.700 0.203 0.000 1.013 36 T CA -0.435 61.765 62.100 0.166 0.000 0.900 36 T CB 0.372 69.341 68.868 0.169 0.000 1.098 36 T HN 0.112 nan 8.240 nan 0.000 0.543 37 K N 1.455 121.940 120.400 0.141 0.000 2.002 37 K HA -0.123 4.197 4.320 0.001 0.000 0.209 37 K C 1.282 178.024 176.600 0.237 0.000 1.048 37 K CA 1.936 58.311 56.287 0.146 0.000 0.930 37 K CB -0.014 32.531 32.500 0.075 0.000 0.714 37 K HN 0.218 nan 8.250 nan 0.000 0.438 38 D N -0.024 120.466 120.400 0.150 0.000 2.277 38 D HA 0.005 4.645 4.640 0.001 0.000 0.209 38 D C 0.423 176.616 176.300 -0.178 0.000 0.970 38 D CA 0.604 54.625 54.000 0.035 0.000 0.874 38 D CB 0.428 41.222 40.800 -0.010 0.000 0.982 38 D HN 0.359 nan 8.370 nan 0.000 0.504 39 R N -1.336 119.149 120.500 -0.024 0.000 2.728 39 R HA 0.407 4.747 4.340 0.001 0.000 0.274 39 R C -1.463 174.947 176.300 0.183 0.000 1.030 39 R CA -0.755 55.263 56.100 -0.136 0.000 0.876 39 R CB 0.410 30.624 30.300 -0.143 0.000 1.259 39 R HN -0.177 nan 8.270 nan 0.000 0.468 40 c N 1.910 120.634 118.600 0.206 0.000 2.322 40 c HA 0.284 4.854 4.570 0.001 0.000 0.343 40 c C 0.522 174.720 174.090 0.180 0.000 1.190 40 c CA -0.416 56.051 56.329 0.230 0.000 1.704 40 c CB -0.551 42.051 42.510 0.154 0.000 2.293 40 c HN 0.657 nan 8.230 nan 0.000 0.523 41 K N 5.783 126.304 120.400 0.201 0.000 2.447 41 K HA 0.051 4.371 4.320 0.001 0.000 0.281 41 K C -1.062 175.673 176.600 0.225 0.000 1.031 41 K CA -0.709 55.662 56.287 0.141 0.000 1.019 41 K CB 0.886 33.424 32.500 0.064 0.000 0.918 41 K HN 0.388 nan 8.250 nan 0.000 0.476 42 P HA -0.130 nan 4.420 nan 0.000 0.216 42 P C 0.222 177.649 177.300 0.212 0.000 1.153 42 P CA 0.889 64.088 63.100 0.165 0.000 0.848 42 P CB -0.050 31.703 31.700 0.088 0.000 0.787 43 V N -3.625 116.372 119.914 0.138 0.000 2.971 43 V HA 0.823 4.943 4.120 0.001 0.000 0.309 43 V C -1.503 174.579 176.094 -0.021 0.000 1.130 43 V CA -1.135 61.215 62.300 0.084 0.000 0.964 43 V CB 1.896 33.759 31.823 0.066 0.000 1.029 43 V HN 0.015 nan 8.190 nan 0.000 0.427 44 N N 0.876 119.512 118.700 -0.107 0.000 2.555 44 N HA 0.684 5.425 4.740 0.001 0.000 0.265 44 N C -1.287 174.012 175.510 -0.352 0.000 1.135 44 N CA -0.106 52.776 53.050 -0.280 0.000 0.925 44 N CB 2.707 40.929 38.487 -0.442 0.000 1.662 44 N HN 0.974 nan 8.380 nan 0.000 0.489 45 T N 2.226 116.461 114.554 -0.532 0.000 2.829 45 T HA 0.568 4.918 4.350 0.001 0.000 0.280 45 T C -1.068 173.212 174.700 -0.699 0.000 0.999 45 T CA -0.189 61.541 62.100 -0.615 0.000 0.983 45 T CB 0.319 68.565 68.868 -1.036 0.000 0.968 45 T HN 0.254 nan 8.240 nan 0.000 0.446 46 F N 1.489 121.279 119.950 -0.265 0.000 2.469 46 F HA 0.605 5.132 4.527 0.000 0.000 0.332 46 F C -0.067 175.553 175.800 -0.301 0.000 1.103 46 F CA -0.991 56.857 58.000 -0.253 0.000 0.979 46 F CB 1.630 40.531 39.000 -0.165 0.000 1.137 46 F HN 0.181 nan 8.300 nan 0.000 0.463 47 V N 3.128 122.996 119.914 -0.077 0.000 2.417 47 V HA 0.249 4.370 4.120 0.001 0.000 0.291 47 V C -0.201 175.832 176.094 -0.102 0.000 1.024 47 V CA -0.827 61.457 62.300 -0.028 0.000 0.861 47 V CB 1.166 33.054 31.823 0.109 0.000 0.985 47 V HN 0.653 nan 8.190 nan 0.000 0.436 48 H N 4.584 123.698 119.070 0.073 0.000 2.588 48 H HA 0.479 5.036 4.556 0.001 0.000 0.223 48 H C -0.319 175.035 175.328 0.045 0.000 1.804 48 H CA -0.142 55.934 56.048 0.047 0.000 1.269 48 H CB 0.413 30.172 29.762 -0.005 0.000 1.670 48 H HN 0.661 nan 8.280 nan 0.000 0.539 49 E N 0.618 120.895 120.200 0.128 0.000 2.446 49 E HA 0.186 4.536 4.350 0.001 0.000 0.276 49 E C -0.154 176.498 176.600 0.088 0.000 0.969 49 E CA -0.806 55.654 56.400 0.101 0.000 0.800 49 E CB 1.737 31.494 29.700 0.095 0.000 1.341 49 E HN 0.366 nan 8.360 nan 0.000 0.460 50 S N -0.013 115.730 115.700 0.072 0.000 2.579 50 S HA 0.137 4.608 4.470 0.001 0.000 0.275 50 S C 1.359 176.002 174.600 0.072 0.000 1.345 50 S CA -0.523 57.716 58.200 0.064 0.000 1.031 50 S CB 0.582 63.812 63.200 0.049 0.000 0.892 50 S HN 0.621 nan 8.310 nan 0.000 0.529 51 L N 1.706 122.971 121.223 0.071 0.000 2.012 51 L HA -0.137 4.204 4.340 0.001 0.000 0.210 51 L C 2.845 179.748 176.870 0.055 0.000 1.073 51 L CA 1.872 56.760 54.840 0.079 0.000 0.748 51 L CB -1.052 41.051 42.059 0.073 0.000 0.891 51 L HN 1.001 nan 8.230 nan 0.000 0.431 52 A N -0.550 122.294 122.820 0.040 0.000 1.940 52 A HA -0.271 4.050 4.320 0.001 0.000 0.219 52 A C 1.816 179.413 177.584 0.022 0.000 1.176 52 A CA 2.125 54.176 52.037 0.025 0.000 0.631 52 A CB -0.589 18.426 19.000 0.024 0.000 0.814 52 A HN 0.461 nan 8.150 nan 0.000 0.446 53 D N -0.655 119.766 120.400 0.035 0.000 2.178 53 D HA -0.056 4.584 4.640 0.001 0.000 0.202 53 D C 1.984 178.301 176.300 0.028 0.000 0.974 53 D CA 1.204 55.224 54.000 0.035 0.000 0.841 53 D CB -0.152 40.676 40.800 0.047 0.000 0.953 53 D HN 0.244 nan 8.370 nan 0.000 0.478 54 V N 0.518 120.459 119.914 0.046 0.000 2.488 54 V HA -0.163 3.957 4.120 0.001 0.000 0.246 54 V C 2.341 178.417 176.094 -0.029 0.000 1.046 54 V CA 1.193 63.523 62.300 0.049 0.000 1.053 54 V CB -0.409 31.501 31.823 0.145 0.000 0.679 54 V HN 0.140 nan 8.190 nan 0.000 0.458 55 Q N 0.276 120.055 119.800 -0.034 0.000 2.135 55 Q HA -0.171 4.169 4.340 0.001 0.000 0.204 55 Q C 2.332 178.265 176.000 -0.111 0.000 0.981 55 Q CA 1.735 57.480 55.803 -0.098 0.000 0.856 55 Q CB -0.434 28.270 28.738 -0.058 0.000 0.902 55 Q HN 0.658 nan 8.270 nan 0.000 0.425 56 A N 0.308 123.088 122.820 -0.067 0.000 2.125 56 A HA -0.112 4.209 4.320 0.001 0.000 0.219 56 A C 2.186 179.699 177.584 -0.119 0.000 1.156 56 A CA 0.918 52.914 52.037 -0.069 0.000 0.671 56 A CB -0.430 18.559 19.000 -0.020 0.000 0.794 56 A HN 0.218 nan 8.150 nan 0.000 0.459 57 V N -0.978 118.853 119.914 -0.138 0.000 2.594 57 V HA -0.294 3.826 4.120 0.001 0.000 0.253 57 V C 2.304 178.230 176.094 -0.281 0.000 1.069 57 V CA 1.771 63.965 62.300 -0.176 0.000 1.082 57 V CB -1.114 30.635 31.823 -0.124 0.000 0.680 57 V HN 0.720 nan 8.190 nan 0.000 0.469 58 c N 0.866 119.245 118.600 -0.370 0.000 2.443 58 c HA -0.038 4.532 4.570 0.001 0.000 0.290 58 c C 2.291 175.929 174.090 -0.753 0.000 1.476 58 c CA 1.114 57.021 56.329 -0.703 0.000 1.772 58 c CB -1.669 40.490 42.510 -0.585 0.000 1.714 58 c HN 0.729 nan 8.230 nan 0.000 0.562 59 S N -1.653 113.816 115.700 -0.386 0.000 2.754 59 S HA 0.252 4.723 4.470 0.001 0.000 0.247 59 S C 0.163 174.703 174.600 -0.100 0.000 1.031 59 S CA -0.474 57.600 58.200 -0.210 0.000 1.014 59 S CB 0.005 63.156 63.200 -0.081 0.000 0.918 59 S HN 0.690 nan 8.310 nan 0.000 0.519 60 Q N 1.426 121.111 119.800 -0.192 0.000 3.042 60 Q HA 0.402 4.742 4.340 0.001 0.000 0.201 60 Q C -0.398 175.532 176.000 -0.116 0.000 1.156 60 Q CA -0.851 54.704 55.803 -0.414 0.000 0.440 60 Q CB 0.319 28.503 28.738 -0.924 0.000 5.406 60 Q HN 0.264 nan 8.270 nan 0.000 0.316 61 K N 2.307 122.562 120.400 -0.241 0.000 2.338 61 K HA 0.047 4.368 4.320 0.001 0.000 0.290 61 K C -0.538 176.087 176.600 0.042 0.000 1.069 61 K CA 0.060 56.367 56.287 0.033 0.000 0.941 61 K CB 0.050 32.580 32.500 0.051 0.000 1.023 61 K HN 0.371 nan 8.250 nan 0.000 0.477 62 N N 3.599 122.315 118.700 0.027 0.000 2.497 62 N HA 0.099 4.839 4.740 0.001 0.000 0.268 62 N C -0.821 174.548 175.510 -0.236 0.000 1.171 62 N CA -0.356 52.496 53.050 -0.331 0.000 0.948 62 N CB 0.706 39.078 38.487 -0.191 0.000 1.069 62 N HN 0.329 nan 8.380 nan 0.000 0.460 63 V N 0.280 120.004 119.914 -0.317 0.000 3.114 63 V HA 0.770 4.890 4.120 0.001 0.000 0.308 63 V C -0.274 175.704 176.094 -0.193 0.000 1.168 63 V CA -1.206 60.981 62.300 -0.188 0.000 1.015 63 V CB 1.016 32.758 31.823 -0.137 0.000 1.050 63 V HN 0.705 nan 8.190 nan 0.000 0.433 64 A N 1.527 124.273 122.820 -0.123 0.000 2.425 64 A HA 0.571 4.891 4.320 0.001 0.000 0.249 64 A C 0.562 178.093 177.584 -0.088 0.000 1.084 64 A CA -0.019 51.958 52.037 -0.100 0.000 0.781 64 A CB -0.166 18.795 19.000 -0.066 0.000 1.019 64 A HN 1.271 nan 8.150 nan 0.000 0.490 65 c N 1.399 119.954 118.600 -0.074 0.000 2.639 65 c HA 0.162 4.732 4.570 0.001 0.000 0.360 65 c C 2.083 176.161 174.090 -0.020 0.000 1.351 65 c CA -0.441 55.866 56.329 -0.037 0.000 2.408 65 c CB 0.027 42.525 42.510 -0.020 0.000 2.517 65 c HN 1.031 nan 8.230 nan 0.000 0.696 66 K N 1.590 121.995 120.400 0.008 0.000 2.152 66 K HA -0.152 4.168 4.320 0.001 0.000 0.206 66 K C 1.574 178.176 176.600 0.003 0.000 1.048 66 K CA 1.717 58.010 56.287 0.011 0.000 0.933 66 K CB -0.178 32.343 32.500 0.035 0.000 0.721 66 K HN 0.735 nan 8.250 nan 0.000 0.447 67 N N -0.284 118.414 118.700 -0.003 0.000 2.398 67 N HA -0.027 4.713 4.740 0.001 0.000 0.188 67 N C 0.992 176.488 175.510 -0.024 0.000 1.122 67 N CA 1.131 54.171 53.050 -0.016 0.000 0.866 67 N CB 0.754 39.222 38.487 -0.031 0.000 0.970 67 N HN 0.277 nan 8.380 nan 0.000 0.462 68 G N -0.286 108.498 108.800 -0.027 0.000 2.234 68 G HA2 -0.277 3.684 3.960 0.001 0.000 0.235 68 G HA3 -0.277 3.684 3.960 0.001 0.000 0.235 68 G C -0.135 174.743 174.900 -0.037 0.000 0.997 68 G CA 0.041 45.123 45.100 -0.030 0.000 0.623 68 G HN 0.491 nan 8.290 nan 0.000 0.514 69 Q N 0.545 120.319 119.800 -0.042 0.000 2.432 69 Q HA 0.414 4.754 4.340 0.001 0.000 0.264 69 Q C 1.466 177.432 176.000 -0.058 0.000 1.035 69 Q CA 1.051 56.828 55.803 -0.044 0.000 0.908 69 Q CB 0.464 29.172 28.738 -0.049 0.000 1.280 69 Q HN 0.514 nan 8.270 nan 0.000 0.455 70 T N -2.434 112.087 114.554 -0.055 0.000 3.174 70 T HA 0.065 4.415 4.350 0.001 0.000 0.269 70 T C 0.345 174.976 174.700 -0.116 0.000 1.017 70 T CA -0.417 61.631 62.100 -0.088 0.000 0.899 70 T CB -0.090 68.741 68.868 -0.061 0.000 1.077 70 T HN 0.603 nan 8.240 nan 0.000 0.552 71 N N 0.381 119.037 118.700 -0.074 0.000 2.320 71 N HA 0.166 4.906 4.740 0.001 0.000 0.237 71 N C -0.400 175.039 175.510 -0.119 0.000 1.129 71 N CA -0.469 52.579 53.050 -0.003 0.000 0.854 71 N CB -0.737 37.832 38.487 0.137 0.000 1.083 71 N HN 0.284 nan 8.380 nan 0.000 0.504 72 c N 0.483 118.889 118.600 -0.324 0.000 2.365 72 c HA 0.603 5.174 4.570 0.001 0.000 0.349 72 c C -0.729 172.949 174.090 -0.687 0.000 1.191 72 c CA -0.324 55.829 56.329 -0.294 0.000 2.114 72 c CB -0.115 42.294 42.510 -0.167 0.000 2.367 72 c HN 0.434 nan 8.230 nan 0.000 0.530 73 Y N 0.710 120.937 120.300 -0.123 0.000 2.504 73 Y HA 0.457 5.007 4.550 0.001 0.000 0.344 73 Y C -0.098 175.700 175.900 -0.170 0.000 1.023 73 Y CA -0.477 57.541 58.100 -0.136 0.000 1.020 73 Y CB 1.240 39.610 38.460 -0.152 0.000 1.282 73 Y HN 0.605 nan 8.280 nan 0.000 0.454 74 Q N 2.061 121.835 119.800 -0.043 0.000 2.282 74 Q HA 0.506 4.846 4.340 0.001 0.000 0.260 74 Q C -0.596 175.332 176.000 -0.119 0.000 0.964 74 Q CA -0.884 54.872 55.803 -0.078 0.000 0.880 74 Q CB 1.374 30.064 28.738 -0.080 0.000 1.286 74 Q HN 0.797 nan 8.270 nan 0.000 0.445 75 S N 3.152 118.825 115.700 -0.045 0.000 2.549 75 S HA 0.040 4.511 4.470 0.001 0.000 0.283 75 S C 0.418 175.095 174.600 0.130 0.000 1.320 75 S CA -0.336 57.850 58.200 -0.024 0.000 1.058 75 S CB 0.330 63.557 63.200 0.046 0.000 0.882 75 S HN 0.662 nan 8.310 nan 0.000 0.498 76 Y N 2.462 122.852 120.300 0.150 0.000 2.242 76 Y HA 0.052 4.602 4.550 0.000 0.000 0.291 76 Y C 1.657 177.700 175.900 0.238 0.000 1.137 76 Y CA 0.418 58.608 58.100 0.149 0.000 1.181 76 Y CB -0.645 37.867 38.460 0.086 0.000 0.989 76 Y HN 0.590 nan 8.280 nan 0.000 0.527 77 S N -0.689 115.192 115.700 0.303 0.000 2.638 77 S HA 0.381 4.851 4.470 0.001 0.000 0.298 77 S C 0.190 174.698 174.600 -0.153 0.000 1.111 77 S CA -0.712 57.554 58.200 0.110 0.000 1.027 77 S CB 1.391 64.639 63.200 0.081 0.000 1.064 77 S HN 0.294 nan 8.310 nan 0.000 0.525 78 T N 0.076 114.411 114.554 -0.366 0.000 2.860 78 T HA 0.598 4.949 4.350 0.001 0.000 0.299 78 T C -0.184 174.430 174.700 -0.143 0.000 1.045 78 T CA -0.388 61.447 62.100 -0.442 0.000 1.071 78 T CB 0.032 68.692 68.868 -0.348 0.000 0.985 78 T HN 0.490 nan 8.240 nan 0.000 0.537 79 M N 1.317 120.872 119.600 -0.074 0.000 2.593 79 M HA 0.382 4.862 4.480 0.001 0.000 0.290 79 M C -0.076 176.247 176.300 0.038 0.000 1.244 79 M CA -0.920 54.387 55.300 0.011 0.000 0.857 79 M CB 2.686 35.321 32.600 0.059 0.000 1.738 79 M HN 0.749 nan 8.290 nan 0.000 0.461 80 S N 2.946 118.685 115.700 0.065 0.000 2.481 80 S HA 0.612 5.083 4.470 0.001 0.000 0.276 80 S C -0.685 174.028 174.600 0.188 0.000 1.247 80 S CA -0.616 57.633 58.200 0.083 0.000 1.053 80 S CB -0.316 62.913 63.200 0.049 0.000 0.925 80 S HN 0.539 nan 8.310 nan 0.000 0.491 81 I N 1.834 122.500 120.570 0.161 0.000 2.934 81 I HA 0.705 4.875 4.170 0.001 0.000 0.306 81 I C -0.886 175.326 176.117 0.158 0.000 1.110 81 I CA -0.784 60.621 61.300 0.175 0.000 1.019 81 I CB 2.502 40.563 38.000 0.102 0.000 1.227 81 I HN 0.332 nan 8.210 nan 0.000 0.434 82 T N 2.007 116.650 114.554 0.148 0.000 2.847 82 T HA 0.359 4.709 4.350 0.001 0.000 0.291 82 T C -1.023 173.741 174.700 0.107 0.000 0.998 82 T CA -0.329 61.847 62.100 0.126 0.000 0.967 82 T CB 1.008 69.959 68.868 0.138 0.000 0.954 82 T HN 0.508 nan 8.240 nan 0.000 0.441 83 D N 1.738 122.179 120.400 0.068 0.000 2.210 83 D HA 0.415 5.056 4.640 0.001 0.000 0.249 83 D C -0.473 175.884 176.300 0.095 0.000 1.078 83 D CA -0.363 53.661 54.000 0.041 0.000 0.875 83 D CB 0.926 41.748 40.800 0.036 0.000 1.175 83 D HN 0.495 nan 8.370 nan 0.000 0.440 84 c N 3.301 121.946 118.600 0.076 0.000 2.319 84 c HA 0.537 5.107 4.570 0.001 0.000 0.323 84 c C 0.175 174.375 174.090 0.184 0.000 1.277 84 c CA -0.849 55.551 56.329 0.119 0.000 1.517 84 c CB 0.207 42.704 42.510 -0.021 0.000 2.206 84 c HN 0.376 nan 8.230 nan 0.000 0.486 85 R N 1.750 122.415 120.500 0.274 0.000 2.561 85 R HA 0.400 4.741 4.340 0.001 0.000 0.297 85 R C -0.422 176.030 176.300 0.253 0.000 0.969 85 R CA -0.520 55.725 56.100 0.242 0.000 0.879 85 R CB 2.028 32.405 30.300 0.129 0.000 1.178 85 R HN 0.780 nan 8.270 nan 0.000 0.445 86 E N 2.027 122.312 120.200 0.141 0.000 2.413 86 E HA -0.014 4.337 4.350 0.001 0.000 0.263 86 E C -0.157 176.371 176.600 -0.119 0.000 1.015 86 E CA 0.104 56.367 56.400 -0.229 0.000 0.916 86 E CB 0.828 30.407 29.700 -0.201 0.000 0.947 86 E HN 0.566 nan 8.360 nan 0.000 0.440 87 T N 0.581 115.034 114.554 -0.168 0.000 2.881 87 T HA 0.356 4.706 4.350 0.001 0.000 0.278 87 T C 1.246 175.901 174.700 -0.075 0.000 0.982 87 T CA -0.326 61.726 62.100 -0.080 0.000 0.989 87 T CB 1.557 70.390 68.868 -0.060 0.000 1.058 87 T HN 0.473 nan 8.240 nan 0.000 0.529 88 G N 0.124 108.900 108.800 -0.041 0.000 2.470 88 G HA2 -0.085 3.875 3.960 0.001 0.000 0.220 88 G HA3 -0.085 3.875 3.960 0.001 0.000 0.220 88 G C 1.426 176.304 174.900 -0.037 0.000 1.121 88 G CA 0.471 45.552 45.100 -0.031 0.000 0.766 88 G HN 0.688 nan 8.290 nan 0.000 0.553 89 S N -0.273 115.400 115.700 -0.044 0.000 2.593 89 S HA 0.201 4.672 4.470 0.001 0.000 0.217 89 S C 1.234 175.798 174.600 -0.059 0.000 0.966 89 S CA -0.216 57.959 58.200 -0.042 0.000 0.914 89 S CB 0.144 63.324 63.200 -0.034 0.000 0.776 89 S HN 0.294 nan 8.310 nan 0.000 0.523 90 S N 2.627 118.273 115.700 -0.091 0.000 2.533 90 S HA 0.224 4.694 4.470 0.001 0.000 0.282 90 S C -0.264 174.301 174.600 -0.058 0.000 1.304 90 S CA -0.042 58.087 58.200 -0.119 0.000 1.063 90 S CB 0.182 63.253 63.200 -0.216 0.000 0.881 90 S HN 0.290 nan 8.310 nan 0.000 0.493 91 K N 4.883 125.261 120.400 -0.037 0.000 2.695 91 K HA 0.089 4.410 4.320 0.001 0.000 0.255 91 K C -1.499 175.120 176.600 0.032 0.000 1.016 91 K CA -0.600 55.693 56.287 0.009 0.000 0.928 91 K CB 0.789 33.289 32.500 -0.000 0.000 1.235 91 K HN 0.762 nan 8.250 nan 0.000 0.467 92 Y N 5.952 126.236 120.300 -0.025 0.000 2.811 92 Y HA -0.023 4.528 4.550 0.001 0.000 0.334 92 Y C -1.378 174.517 175.900 -0.008 0.000 1.247 92 Y CA -0.323 57.770 58.100 -0.011 0.000 1.526 92 Y CB 0.883 39.340 38.460 -0.004 0.000 1.284 92 Y HN 0.489 nan 8.280 nan 0.000 0.586 93 P HA -0.000 nan 4.420 nan 0.000 0.257 93 P C -0.794 176.261 177.300 -0.409 0.000 1.281 93 P CA 0.507 62.983 63.100 -1.040 0.000 0.826 93 P CB 0.285 31.441 31.700 -0.906 0.000 1.237 94 N N 0.671 119.242 118.700 -0.215 0.000 3.188 94 N HA 0.091 4.831 4.740 0.001 0.000 0.279 94 N C -0.179 175.283 175.510 -0.079 0.000 1.213 94 N CA -0.120 52.862 53.050 -0.114 0.000 1.138 94 N CB -0.310 38.127 38.487 -0.083 0.000 1.417 94 N HN 0.118 nan 8.380 nan 0.000 0.526 95 c N 1.118 119.685 118.600 -0.056 0.000 2.637 95 c HA 0.587 5.158 4.570 0.001 0.000 0.418 95 c C 1.094 175.103 174.090 -0.135 0.000 1.319 95 c CA -0.682 55.608 56.329 -0.064 0.000 1.949 95 c CB -0.647 41.925 42.510 0.103 0.000 2.639 95 c HN 0.599 nan 8.230 nan 0.000 0.594 96 A N 2.897 125.494 122.820 -0.371 0.000 2.414 96 A HA 0.863 5.184 4.320 0.001 0.000 0.306 96 A C -1.477 175.760 177.584 -0.579 0.000 1.054 96 A CA -0.391 51.480 52.037 -0.277 0.000 0.724 96 A CB 0.850 19.767 19.000 -0.139 0.000 1.267 96 A HN 0.802 nan 8.150 nan 0.000 0.418 97 Y N 0.407 120.723 120.300 0.027 0.000 2.553 97 Y HA 0.614 5.164 4.550 0.000 0.000 0.347 97 Y C 0.073 175.999 175.900 0.044 0.000 1.019 97 Y CA -1.002 57.122 58.100 0.040 0.000 1.032 97 Y CB 2.066 40.560 38.460 0.057 0.000 1.284 97 Y HN 0.619 nan 8.280 nan 0.000 0.466 98 K N 1.046 121.568 120.400 0.203 0.000 2.183 98 K HA 0.442 4.762 4.320 0.001 0.000 0.274 98 K C -1.006 175.694 176.600 0.166 0.000 1.009 98 K CA -0.301 56.070 56.287 0.141 0.000 0.888 98 K CB 0.951 33.506 32.500 0.092 0.000 1.078 98 K HN 0.635 nan 8.250 nan 0.000 0.459 99 T N 3.960 118.598 114.554 0.140 0.000 2.767 99 T HA 0.388 4.738 4.350 0.001 0.000 0.288 99 T C -0.792 173.958 174.700 0.084 0.000 0.963 99 T CA -0.382 61.801 62.100 0.138 0.000 1.019 99 T CB 0.771 69.729 68.868 0.150 0.000 0.923 99 T HN 0.592 nan 8.240 nan 0.000 0.468 100 T N 3.705 118.303 114.554 0.073 0.000 2.840 100 T HA 0.427 4.778 4.350 0.001 0.000 0.287 100 T C -0.543 174.170 174.700 0.022 0.000 0.991 100 T CA -0.764 61.361 62.100 0.042 0.000 0.964 100 T CB 1.701 70.596 68.868 0.046 0.000 0.954 100 T HN 0.461 nan 8.240 nan 0.000 0.438 101 Q N 2.264 122.058 119.800 -0.009 0.000 2.256 101 Q HA 0.801 5.141 4.340 0.001 0.000 0.257 101 Q C -1.077 174.913 176.000 -0.016 0.000 0.936 101 Q CA -0.419 55.362 55.803 -0.037 0.000 0.903 101 Q CB 1.322 30.001 28.738 -0.099 0.000 1.263 101 Q HN 0.922 nan 8.270 nan 0.000 0.440 102 A N 3.539 126.357 122.820 -0.003 0.000 2.581 102 A HA 0.704 5.024 4.320 0.001 0.000 0.290 102 A C -1.614 175.976 177.584 0.011 0.000 1.119 102 A CA -0.989 51.052 52.037 0.007 0.000 0.670 102 A CB 1.424 20.440 19.000 0.027 0.000 1.280 102 A HN 0.810 nan 8.150 nan 0.000 0.425 103 N N 0.702 119.406 118.700 0.006 0.000 2.524 103 N HA 0.551 5.292 4.740 0.001 0.000 0.261 103 N C -1.085 174.416 175.510 -0.014 0.000 0.998 103 N CA -0.518 52.528 53.050 -0.008 0.000 0.915 103 N CB 1.554 40.026 38.487 -0.024 0.000 1.187 103 N HN 0.479 nan 8.380 nan 0.000 0.507 104 K N 0.937 121.331 120.400 -0.011 0.000 2.509 104 K HA 0.371 4.691 4.320 0.001 0.000 0.266 104 K C -1.089 175.485 176.600 -0.044 0.000 0.987 104 K CA -0.853 55.438 56.287 0.006 0.000 0.868 104 K CB 1.492 34.047 32.500 0.090 0.000 1.421 104 K HN 0.500 nan 8.250 nan 0.000 0.444 105 H N 0.779 119.881 119.070 0.053 0.000 2.652 105 H HA 0.271 4.827 4.556 0.000 0.000 0.349 105 H C 0.250 175.593 175.328 0.025 0.000 1.099 105 H CA -0.188 55.882 56.048 0.038 0.000 1.417 105 H CB 0.433 30.209 29.762 0.023 0.000 1.457 105 H HN 0.411 nan 8.280 nan 0.000 0.568 106 I N 0.133 120.768 120.570 0.107 0.000 2.607 106 I HA 0.542 4.712 4.170 0.001 0.000 0.305 106 I C -0.734 175.285 176.117 -0.163 0.000 0.995 106 I CA -0.844 60.433 61.300 -0.039 0.000 1.148 106 I CB 1.629 39.638 38.000 0.016 0.000 1.323 106 I HN 0.397 nan 8.210 nan 0.000 0.461 107 I N 5.606 125.941 120.570 -0.392 0.000 2.447 107 I HA 0.480 4.650 4.170 0.001 0.000 0.287 107 I C -0.465 175.346 176.117 -0.511 0.000 1.023 107 I CA -0.894 60.209 61.300 -0.328 0.000 1.083 107 I CB 1.947 39.804 38.000 -0.237 0.000 1.245 107 I HN 0.580 nan 8.210 nan 0.000 0.434 108 V N 2.718 122.445 119.914 -0.312 0.000 2.960 108 V HA 0.949 5.070 4.120 0.001 0.000 0.315 108 V C -0.166 175.870 176.094 -0.096 0.000 1.087 108 V CA -0.707 61.431 62.300 -0.270 0.000 0.982 108 V CB 1.803 33.468 31.823 -0.262 0.000 1.039 108 V HN 0.732 nan 8.190 nan 0.000 0.437 109 A N 1.697 124.507 122.820 -0.016 0.000 2.305 109 A HA 0.785 5.106 4.320 0.001 0.000 0.322 109 A C -0.138 177.383 177.584 -0.105 0.000 1.187 109 A CA -0.370 51.688 52.037 0.034 0.000 0.825 109 A CB 0.579 19.660 19.000 0.134 0.000 1.164 109 A HN 1.151 nan 8.150 nan 0.000 0.498 110 c N 1.291 119.797 118.600 -0.156 0.000 2.454 110 c HA 0.870 5.441 4.570 0.001 0.000 0.336 110 c C 0.106 173.937 174.090 -0.431 0.000 1.189 110 c CA -0.451 55.567 56.329 -0.518 0.000 1.877 110 c CB 0.879 42.733 42.510 -1.094 0.000 2.348 110 c HN 0.955 nan 8.230 nan 0.000 0.508 111 E N -0.070 119.891 120.200 -0.399 0.000 2.407 111 E HA 0.581 4.931 4.350 0.001 0.000 0.279 111 E C -0.232 176.430 176.600 0.103 0.000 1.012 111 E CA -0.270 56.135 56.400 0.008 0.000 0.800 111 E CB 2.063 31.782 29.700 0.032 0.000 1.276 111 E HN 1.306 nan 8.360 nan 0.000 0.452 112 G N 1.799 110.734 108.800 0.225 0.000 2.698 112 G HA2 -0.202 3.759 3.960 0.001 0.000 0.225 112 G HA3 -0.202 3.759 3.960 0.001 0.000 0.225 112 G C -0.962 174.042 174.900 0.173 0.000 1.345 112 G CA -0.247 44.942 45.100 0.148 0.000 0.871 112 G HN 0.604 nan 8.290 nan 0.000 0.540 113 N N 0.872 119.625 118.700 0.088 0.000 2.558 113 N HA 0.468 5.209 4.740 0.001 0.000 0.285 113 N C -2.355 173.179 175.510 0.041 0.000 1.112 113 N CA -0.950 52.137 53.050 0.061 0.000 0.857 113 N CB 1.470 39.974 38.487 0.028 0.000 1.376 113 N HN 0.586 nan 8.380 nan 0.000 0.526 114 P HA 0.075 nan 4.420 nan 0.000 0.269 114 P C -1.028 176.329 177.300 0.095 0.000 1.215 114 P CA 0.026 63.157 63.100 0.052 0.000 0.780 114 P CB 0.388 32.104 31.700 0.026 0.000 0.898 115 Y N 2.603 122.865 120.300 -0.063 0.000 2.539 115 Y HA 0.373 4.923 4.550 0.001 0.000 0.352 115 Y C 0.129 175.958 175.900 -0.118 0.000 1.004 115 Y CA -0.487 57.562 58.100 -0.085 0.000 1.278 115 Y CB -0.107 38.294 38.460 -0.098 0.000 1.136 115 Y HN 0.233 nan 8.280 nan 0.000 0.528 116 V N 4.031 123.790 119.914 -0.259 0.000 3.141 116 V HA 0.760 4.880 4.120 0.001 0.000 0.312 116 V C -2.960 172.871 176.094 -0.440 0.000 1.157 116 V CA -3.401 58.715 62.300 -0.307 0.000 1.041 116 V CB 1.964 33.684 31.823 -0.171 0.000 1.071 116 V HN 0.491 nan 8.190 nan 0.000 0.441 117 P HA 0.305 nan 4.420 nan 0.000 0.271 117 P C 0.412 177.266 177.300 -0.744 0.000 1.220 117 P CA 0.320 62.934 63.100 -0.809 0.000 0.768 117 P CB 0.998 31.913 31.700 -1.308 0.000 0.848 118 V N -0.169 119.506 119.914 -0.398 0.000 3.485 118 V HA 0.366 4.486 4.120 0.001 0.000 0.280 118 V C 0.044 176.316 176.094 0.296 0.000 1.495 118 V CA 0.274 62.562 62.300 -0.019 0.000 1.018 118 V CB -0.786 31.037 31.823 0.001 0.000 0.818 118 V HN 0.606 nan 8.190 nan 0.000 0.436 119 H N -0.448 118.708 119.070 0.145 0.000 3.046 119 H HA 0.620 5.176 4.556 0.001 0.000 0.363 119 H C -2.036 173.442 175.328 0.249 0.000 1.203 119 H CA -0.912 55.296 56.048 0.267 0.000 1.169 119 H CB 2.012 31.842 29.762 0.114 0.000 1.851 119 H HN 0.100 nan 8.280 nan 0.000 0.546 120 F N 4.224 123.832 119.950 -0.570 0.000 2.391 120 F HA 0.236 4.764 4.527 0.000 0.000 0.359 120 F C 0.392 175.642 175.800 -0.918 0.000 1.122 120 F CA -0.237 57.364 58.000 -0.664 0.000 1.120 120 F CB 1.143 39.508 39.000 -1.058 0.000 1.142 120 F HN 0.816 nan 8.300 nan 0.000 0.483 121 D N 3.505 123.376 120.400 -0.882 0.000 2.269 121 D HA 0.393 5.034 4.640 0.001 0.000 0.220 121 D C -0.226 175.956 176.300 -0.195 0.000 0.962 121 D CA 1.196 54.965 54.000 -0.385 0.000 0.884 121 D CB 0.458 41.180 40.800 -0.131 0.000 1.023 121 D HN 0.603 nan 8.370 nan 0.000 0.484 122 A N -1.167 121.437 122.820 -0.359 0.000 2.544 122 A HA 0.570 4.890 4.320 0.001 0.000 0.291 122 A C -1.422 176.121 177.584 -0.067 0.000 1.055 122 A CA -0.301 51.704 52.037 -0.054 0.000 0.651 122 A CB 0.764 19.738 19.000 -0.043 0.000 1.296 122 A HN 0.170 nan 8.150 nan 0.000 0.431 123 S N -0.470 115.310 115.700 0.132 0.000 2.526 123 S HA 0.882 5.353 4.470 0.001 0.000 0.293 123 S C -0.182 174.480 174.600 0.102 0.000 1.092 123 S CA 0.019 58.312 58.200 0.155 0.000 0.980 123 S CB 1.083 64.433 63.200 0.250 0.000 1.048 123 S HN 2.279 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.984 119.914 0.116 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.359 62.300 0.099 0.000 1.235 124 V CB 0.000 31.846 31.823 0.039 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556