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 1e5z_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.529 177.584 -0.091 0.000 1.274 1 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 1 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 2 E N -1.558 118.628 120.200 -0.023 0.000 3.871 2 E HA -0.360 3.990 4.350 0.001 0.000 0.251 2 E C 0.967 177.610 176.600 0.072 0.000 1.260 2 E CA 2.488 58.912 56.400 0.039 0.000 2.039 2 E CB -1.605 28.102 29.700 0.012 0.000 1.794 2 E HN 1.148 nan 8.360 nan 0.000 0.307 3 c N 2.146 120.718 118.600 -0.046 0.000 2.509 3 c HA 0.333 4.903 4.570 0.001 0.000 0.301 3 c C 0.678 174.346 174.090 -0.703 0.000 1.317 3 c CA 0.285 56.532 56.329 -0.138 0.000 1.667 3 c CB -2.054 40.398 42.510 -0.096 0.000 1.717 3 c HN 0.419 nan 8.230 nan 0.000 0.595 4 S N -1.412 113.824 115.700 -0.775 0.000 2.570 4 S HA 0.736 5.207 4.470 0.001 0.000 0.270 4 S C -1.358 172.854 174.600 -0.647 0.000 1.149 4 S CA -0.599 57.031 58.200 -0.950 0.000 0.837 4 S CB 1.748 64.630 63.200 -0.529 0.000 1.124 4 S HN 0.073 nan 8.310 nan 0.000 0.465 5 V N 0.908 120.491 119.914 -0.553 0.000 2.971 5 V HA 0.600 4.720 4.120 0.001 0.000 0.309 5 V C -1.934 173.983 176.094 -0.294 0.000 1.130 5 V CA -0.633 61.495 62.300 -0.285 0.000 0.964 5 V CB 2.199 33.944 31.823 -0.129 0.000 1.029 5 V HN 1.059 nan 8.190 nan 0.000 0.427 6 D N 5.536 125.812 120.400 -0.206 0.000 2.233 6 D HA 0.614 5.254 4.640 0.001 0.000 0.240 6 D C -0.498 175.702 176.300 -0.167 0.000 1.074 6 D CA 0.279 54.169 54.000 -0.182 0.000 0.838 6 D CB 1.821 42.547 40.800 -0.122 0.000 1.124 6 D HN 0.455 nan 8.370 nan 0.000 0.475 7 I N 1.450 121.908 120.570 -0.186 0.000 2.689 7 I HA 0.303 4.473 4.170 0.001 0.000 0.299 7 I C -0.269 175.829 176.117 -0.031 0.000 1.059 7 I CA -0.910 60.302 61.300 -0.147 0.000 1.055 7 I CB 2.114 39.924 38.000 -0.316 0.000 1.243 7 I HN 0.186 nan 8.210 nan 0.000 0.425 8 Q N 3.187 123.022 119.800 0.059 0.000 2.397 8 Q HA 0.765 5.105 4.340 0.001 0.000 0.275 8 Q C -0.929 175.178 176.000 0.178 0.000 1.090 8 Q CA -1.092 54.775 55.803 0.107 0.000 0.809 8 Q CB 2.781 31.558 28.738 0.064 0.000 1.362 8 Q HN 0.749 nan 8.270 nan 0.000 0.431 9 G N 1.533 110.365 108.800 0.054 0.000 2.470 9 G HA2 0.498 4.459 3.960 0.001 0.000 0.320 9 G HA3 0.498 4.459 3.960 0.001 0.000 0.320 9 G C -0.856 173.806 174.900 -0.395 0.000 1.245 9 G CA -0.511 44.393 45.100 -0.326 0.000 0.935 9 G HN 0.718 nan 8.290 nan 0.000 0.476 10 N N 0.145 118.654 118.700 -0.317 0.000 2.813 10 N HA 0.306 5.046 4.740 0.001 0.000 0.320 10 N C 0.022 175.521 175.510 -0.018 0.000 1.315 10 N CA -0.943 52.033 53.050 -0.123 0.000 0.871 10 N CB 0.929 39.390 38.487 -0.043 0.000 1.241 10 N HN 0.153 nan 8.380 nan 0.000 0.602 11 D N -1.032 119.408 120.400 0.067 0.000 2.363 11 D HA -0.016 4.624 4.640 0.001 0.000 0.226 11 D C 0.250 176.549 176.300 -0.001 0.000 1.020 11 D CA 0.637 54.683 54.000 0.077 0.000 0.892 11 D CB 0.052 40.904 40.800 0.086 0.000 0.900 11 D HN 0.405 nan 8.370 nan 0.000 0.531 12 Q N -0.214 119.563 119.800 -0.037 0.000 2.222 12 Q HA 0.167 4.507 4.340 0.001 0.000 0.206 12 Q C 0.735 176.659 176.000 -0.127 0.000 0.877 12 Q CA -0.351 55.414 55.803 -0.063 0.000 0.958 12 Q CB 0.082 28.792 28.738 -0.046 0.000 1.075 12 Q HN 0.311 nan 8.270 nan 0.000 0.483 13 M N 0.361 119.849 119.600 -0.186 0.000 2.360 13 M HA -0.308 4.173 4.480 0.001 0.000 0.202 13 M C -1.333 174.761 176.300 -0.343 0.000 0.390 13 M CA 0.856 55.946 55.300 -0.350 0.000 0.470 13 M CB -0.631 31.734 32.600 -0.392 0.000 1.637 13 M HN 0.193 nan 8.290 nan 0.000 0.885 14 Q N -0.242 119.367 119.800 -0.318 0.000 2.389 14 Q HA 0.622 4.963 4.340 0.001 0.000 0.277 14 Q C -1.204 174.659 176.000 -0.229 0.000 1.082 14 Q CA -0.808 54.849 55.803 -0.244 0.000 0.810 14 Q CB 1.757 30.436 28.738 -0.099 0.000 1.374 14 Q HN 0.280 nan 8.270 nan 0.000 0.422 15 F N 1.714 121.632 119.950 -0.054 0.000 2.377 15 F HA 0.161 4.688 4.527 0.000 0.000 0.328 15 F C 1.473 177.297 175.800 0.039 0.000 1.094 15 F CA -0.881 57.128 58.000 0.014 0.000 1.093 15 F CB 0.677 39.791 39.000 0.190 0.000 1.214 15 F HN 0.573 nan 8.300 nan 0.000 0.518 16 N N -0.387 118.465 118.700 0.253 0.000 2.449 16 N HA -0.044 4.697 4.740 0.001 0.000 0.191 16 N C -0.034 175.566 175.510 0.150 0.000 1.161 16 N CA 0.347 53.484 53.050 0.146 0.000 0.863 16 N CB 0.128 38.668 38.487 0.088 0.000 0.980 16 N HN 0.528 nan 8.380 nan 0.000 0.458 17 T N -0.792 113.896 114.554 0.223 0.000 2.889 17 T HA 0.416 4.766 4.350 0.001 0.000 0.315 17 T C -1.178 173.758 174.700 0.393 0.000 1.291 17 T CA -0.745 61.491 62.100 0.226 0.000 1.028 17 T CB 0.824 69.781 68.868 0.148 0.000 1.235 17 T HN 0.122 nan 8.240 nan 0.000 0.491 18 N N 1.256 120.152 118.700 0.326 0.000 2.241 18 N HA 0.577 5.318 4.740 0.001 0.000 0.238 18 N C -0.870 174.799 175.510 0.265 0.000 1.244 18 N CA -0.307 52.906 53.050 0.270 0.000 0.880 18 N CB 1.502 40.059 38.487 0.116 0.000 1.179 18 N HN 0.724 nan 8.380 nan 0.000 0.513 19 A N 0.833 123.886 122.820 0.388 0.000 2.512 19 A HA 0.600 4.921 4.320 0.001 0.000 0.294 19 A C -1.502 176.256 177.584 0.291 0.000 1.054 19 A CA -0.426 51.806 52.037 0.325 0.000 0.756 19 A CB 0.838 19.941 19.000 0.173 0.000 1.293 19 A HN 0.107 nan 8.150 nan 0.000 0.395 20 I N 1.543 122.288 120.570 0.291 0.000 2.545 20 I HA 0.534 4.705 4.170 0.001 0.000 0.292 20 I C -0.262 175.911 176.117 0.094 0.000 1.040 20 I CA -0.495 60.894 61.300 0.148 0.000 1.068 20 I CB 2.804 40.853 38.000 0.082 0.000 1.251 20 I HN 0.585 nan 8.210 nan 0.000 0.424 21 T N 4.803 119.382 114.554 0.041 0.000 2.829 21 T HA 0.504 4.854 4.350 0.001 0.000 0.280 21 T C -0.490 174.143 174.700 -0.111 0.000 0.999 21 T CA -0.506 61.591 62.100 -0.004 0.000 0.983 21 T CB 2.030 70.917 68.868 0.031 0.000 0.968 21 T HN 0.165 nan 8.240 nan 0.000 0.446 22 V N 3.251 123.046 119.914 -0.199 0.000 2.357 22 V HA 0.277 4.397 4.120 0.001 0.000 0.284 22 V C -0.032 175.996 176.094 -0.111 0.000 1.018 22 V CA -0.890 61.195 62.300 -0.358 0.000 0.841 22 V CB 1.547 33.035 31.823 -0.558 0.000 0.991 22 V HN 0.843 nan 8.190 nan 0.000 0.437 23 D N 3.883 124.270 120.400 -0.022 0.000 2.425 23 D HA 0.104 4.744 4.640 0.001 0.000 0.247 23 D C 1.120 177.423 176.300 0.006 0.000 1.147 23 D CA 0.095 54.101 54.000 0.010 0.000 0.879 23 D CB 1.232 42.054 40.800 0.036 0.000 1.179 23 D HN 0.474 nan 8.370 nan 0.000 0.456 24 K N 1.245 121.650 120.400 0.008 0.000 2.442 24 K HA -0.069 4.252 4.320 0.001 0.000 0.198 24 K C 1.700 178.309 176.600 0.014 0.000 1.044 24 K CA 0.725 57.019 56.287 0.011 0.000 0.948 24 K CB 0.133 32.643 32.500 0.017 0.000 0.762 24 K HN 0.291 nan 8.250 nan 0.000 0.472 25 S N 0.529 116.238 115.700 0.015 0.000 2.453 25 S HA -0.053 4.417 4.470 0.001 0.000 0.231 25 S C 0.950 175.557 174.600 0.012 0.000 1.005 25 S CA 0.241 58.449 58.200 0.012 0.000 0.949 25 S CB -0.237 62.970 63.200 0.011 0.000 0.774 25 S HN 0.280 nan 8.310 nan 0.000 0.510 26 c N 3.191 121.804 118.600 0.021 0.000 2.632 26 c HA 0.217 4.788 4.570 0.001 0.000 0.415 26 c C 1.712 175.806 174.090 0.006 0.000 1.332 26 c CA -0.584 55.758 56.329 0.023 0.000 1.874 26 c CB -0.006 42.551 42.510 0.079 0.000 2.596 26 c HN 0.512 nan 8.230 nan 0.000 0.590 27 K N 1.042 121.437 120.400 -0.009 0.000 2.186 27 K HA 0.021 4.341 4.320 0.001 0.000 0.202 27 K C 0.605 177.189 176.600 -0.026 0.000 1.052 27 K CA 0.944 57.225 56.287 -0.011 0.000 0.965 27 K CB 0.168 32.660 32.500 -0.013 0.000 0.746 27 K HN 0.712 nan 8.250 nan 0.000 0.457 28 Q N -0.689 119.078 119.800 -0.055 0.000 2.451 28 Q HA 0.441 4.781 4.340 0.001 0.000 0.281 28 Q C -1.711 174.200 176.000 -0.149 0.000 1.099 28 Q CA -0.846 54.886 55.803 -0.119 0.000 0.806 28 Q CB 2.389 31.055 28.738 -0.120 0.000 1.419 28 Q HN -0.049 nan 8.270 nan 0.000 0.427 29 F N 0.111 119.719 119.950 -0.571 0.000 2.569 29 F HA 0.470 4.997 4.527 0.000 0.000 0.312 29 F C -1.050 174.364 175.800 -0.644 0.000 1.109 29 F CA -0.219 57.406 58.000 -0.624 0.000 0.919 29 F CB 2.182 40.709 39.000 -0.788 0.000 1.211 29 F HN 0.325 nan 8.300 nan 0.000 0.446 30 T N 5.164 119.187 114.554 -0.884 0.000 2.797 30 T HA 0.601 4.951 4.350 0.001 0.000 0.279 30 T C -1.120 173.184 174.700 -0.660 0.000 0.991 30 T CA -0.539 61.202 62.100 -0.599 0.000 0.979 30 T CB 1.563 70.165 68.868 -0.443 0.000 0.943 30 T HN 0.320 nan 8.240 nan 0.000 0.444 31 V N 4.819 124.443 119.914 -0.484 0.000 2.384 31 V HA 0.422 4.543 4.120 0.001 0.000 0.287 31 V C -0.326 175.512 176.094 -0.427 0.000 1.020 31 V CA -1.038 60.910 62.300 -0.587 0.000 0.850 31 V CB 1.464 32.664 31.823 -1.039 0.000 0.987 31 V HN 0.769 nan 8.190 nan 0.000 0.436 32 N N 4.524 123.009 118.700 -0.358 0.000 2.469 32 N HA 0.478 5.219 4.740 0.001 0.000 0.253 32 N C -0.921 174.472 175.510 -0.195 0.000 0.970 32 N CA -0.367 52.546 53.050 -0.229 0.000 0.940 32 N CB 2.330 40.705 38.487 -0.186 0.000 1.128 32 N HN 0.536 nan 8.380 nan 0.000 0.503 33 L N 2.082 123.232 121.223 -0.121 0.000 2.317 33 L HA 0.551 4.891 4.340 0.001 0.000 0.281 33 L C -0.020 176.873 176.870 0.037 0.000 1.024 33 L CA -0.234 54.583 54.840 -0.038 0.000 0.810 33 L CB 1.247 43.331 42.059 0.041 0.000 1.240 33 L HN 0.541 nan 8.230 nan 0.000 0.427 34 S N 2.418 118.160 115.700 0.071 0.000 2.634 34 S HA 0.552 5.022 4.470 0.001 0.000 0.296 34 S C -0.988 173.728 174.600 0.195 0.000 1.104 34 S CA -0.711 57.555 58.200 0.110 0.000 0.920 34 S CB 1.505 64.745 63.200 0.067 0.000 1.111 34 S HN 0.742 nan 8.310 nan 0.000 0.493 35 H N 2.298 121.432 119.070 0.106 0.000 2.786 35 H HA 0.424 4.981 4.556 0.000 0.000 0.284 35 H C -2.446 172.934 175.328 0.087 0.000 1.104 35 H CA -2.201 53.930 56.048 0.138 0.000 1.339 35 H CB 1.718 31.572 29.762 0.154 0.000 1.427 35 H HN 0.455 nan 8.280 nan 0.000 0.497 36 P HA 0.103 nan 4.420 nan 0.000 0.253 36 P C 0.727 178.140 177.300 0.189 0.000 1.281 36 P CA 0.184 63.389 63.100 0.174 0.000 0.792 36 P CB 0.418 32.179 31.700 0.102 0.000 1.193 37 G N 0.399 109.407 108.800 0.346 0.000 2.606 37 G HA2 0.202 4.163 3.960 0.001 0.000 0.262 37 G HA3 0.202 4.163 3.960 0.001 0.000 0.262 37 G C 0.601 175.546 174.900 0.074 0.000 1.394 37 G CA -0.374 44.856 45.100 0.218 0.000 1.044 37 G HN -0.016 nan 8.290 nan 0.000 0.553 38 N N -1.109 117.611 118.700 0.034 0.000 2.166 38 N HA 0.142 4.883 4.740 0.001 0.000 0.213 38 N C 0.278 175.758 175.510 -0.049 0.000 1.222 38 N CA -0.067 52.971 53.050 -0.020 0.000 0.900 38 N CB 0.930 39.417 38.487 0.000 0.000 1.055 38 N HN 0.214 nan 8.380 nan 0.000 0.515 39 L N 3.327 124.525 121.223 -0.041 0.000 2.397 39 L HA 0.271 4.612 4.340 0.001 0.000 0.271 39 L C -1.848 174.941 176.870 -0.134 0.000 1.148 39 L CA -1.375 53.433 54.840 -0.053 0.000 0.825 39 L CB 0.503 42.558 42.059 -0.007 0.000 1.117 39 L HN -0.141 nan 8.230 nan 0.000 0.456 40 P HA 0.009 nan 4.420 nan 0.000 0.272 40 P C -0.013 177.241 177.300 -0.077 0.000 1.230 40 P CA -0.470 62.582 63.100 -0.079 0.000 0.788 40 P CB 0.974 32.659 31.700 -0.025 0.000 0.949 41 K N 2.229 122.600 120.400 -0.047 0.000 2.074 41 K HA -0.223 4.097 4.320 0.001 0.000 0.209 41 K C 1.534 178.218 176.600 0.140 0.000 1.048 41 K CA 2.484 58.781 56.287 0.016 0.000 0.926 41 K CB -0.462 32.073 32.500 0.058 0.000 0.713 41 K HN 0.574 nan 8.250 nan 0.000 0.444 42 N N -0.940 117.858 118.700 0.164 0.000 2.494 42 N HA -0.082 4.659 4.740 0.001 0.000 0.182 42 N C 1.234 176.957 175.510 0.355 0.000 1.076 42 N CA 0.634 53.856 53.050 0.285 0.000 0.908 42 N CB 0.396 38.980 38.487 0.162 0.000 0.967 42 N HN -0.057 nan 8.380 nan 0.000 0.449 43 V N -0.824 119.192 119.914 0.171 0.000 2.788 43 V HA 0.260 4.380 4.120 0.001 0.000 0.241 43 V C 0.779 176.795 176.094 -0.129 0.000 1.083 43 V CA 0.786 63.164 62.300 0.130 0.000 1.103 43 V CB 0.033 31.888 31.823 0.053 0.000 0.800 43 V HN 0.426 nan 8.190 nan 0.000 0.476 44 M N 0.683 120.052 119.600 -0.385 0.000 4.145 44 M HA 0.516 4.997 4.480 0.001 0.000 0.493 44 M C 0.133 176.025 176.300 -0.680 0.000 1.957 44 M CA -0.264 54.683 55.300 -0.587 0.000 0.584 44 M CB 0.344 32.840 32.600 -0.174 0.000 1.446 44 M HN 0.137 nan 8.290 nan 0.000 0.557 45 G N 0.414 108.731 108.800 -0.806 0.000 2.527 45 G HA2 0.457 4.417 3.960 0.001 0.000 0.248 45 G HA3 0.457 4.417 3.960 0.001 0.000 0.248 45 G C -0.885 173.777 174.900 -0.398 0.000 1.231 45 G CA -0.124 44.787 45.100 -0.316 0.000 0.838 45 G HN 0.598 nan 8.290 nan 0.000 0.570 46 H N 0.264 119.455 119.070 0.201 0.000 2.690 46 H HA 0.407 4.963 4.556 0.001 0.000 0.368 46 H C -0.175 175.330 175.328 0.295 0.000 1.150 46 H CA -0.740 55.435 56.048 0.212 0.000 1.174 46 H CB 2.417 32.254 29.762 0.125 0.000 1.684 46 H HN 0.698 nan 8.280 nan 0.000 0.538 47 N N 0.214 119.198 118.700 0.474 0.000 2.629 47 N HA 0.246 4.986 4.740 0.001 0.000 0.279 47 N C -1.635 174.198 175.510 0.537 0.000 1.344 47 N CA -0.980 52.332 53.050 0.436 0.000 0.789 47 N CB 1.790 40.487 38.487 0.350 0.000 1.508 47 N HN 0.637 nan 8.380 nan 0.000 0.516 48 W N 0.772 122.214 121.300 0.237 0.000 2.554 48 W HA 0.701 5.361 4.660 0.000 0.000 0.324 48 W C -1.984 174.549 176.519 0.024 0.000 1.018 48 W CA -0.534 56.899 57.345 0.146 0.000 1.243 48 W CB 1.191 30.655 29.460 0.008 0.000 1.345 48 W HN 0.358 nan 8.180 nan 0.000 0.441 49 V N 7.519 127.116 119.914 -0.529 0.000 2.588 49 V HA 0.477 4.598 4.120 0.001 0.000 0.304 49 V C -1.004 174.366 176.094 -1.207 0.000 1.042 49 V CA -1.007 60.890 62.300 -0.672 0.000 0.877 49 V CB 1.557 32.962 31.823 -0.697 0.000 0.996 49 V HN 0.428 nan 8.190 nan 0.000 0.425 50 L N 4.992 125.735 121.223 -0.799 0.000 2.322 50 L HA 0.916 5.257 4.340 0.001 0.000 0.281 50 L C 0.078 176.826 176.870 -0.204 0.000 1.014 50 L CA 0.656 55.127 54.840 -0.616 0.000 0.815 50 L CB 1.745 43.428 42.059 -0.627 0.000 1.247 50 L HN 0.944 nan 8.230 nan 0.000 0.421 51 S N 0.985 116.727 115.700 0.070 0.000 2.752 51 S HA 0.690 5.160 4.470 0.001 0.000 0.284 51 S C -0.339 174.424 174.600 0.270 0.000 1.189 51 S CA -0.206 58.104 58.200 0.182 0.000 0.835 51 S CB 0.883 64.238 63.200 0.258 0.000 1.192 51 S HN 0.837 nan 8.310 nan 0.000 0.506 52 T N -1.252 113.427 114.554 0.208 0.000 2.860 52 T HA 0.589 4.940 4.350 0.001 0.000 0.299 52 T C 1.615 176.330 174.700 0.025 0.000 1.045 52 T CA -0.192 61.954 62.100 0.077 0.000 1.071 52 T CB 0.439 69.291 68.868 -0.027 0.000 0.985 52 T HN 1.326 nan 8.240 nan 0.000 0.537 53 A N 1.472 124.262 122.820 -0.050 0.000 1.940 53 A HA 0.134 4.455 4.320 0.001 0.000 0.219 53 A C 2.612 180.147 177.584 -0.082 0.000 1.176 53 A CA 1.752 53.751 52.037 -0.064 0.000 0.631 53 A CB -1.471 17.480 19.000 -0.081 0.000 0.814 53 A HN 1.252 nan 8.150 nan 0.000 0.446 54 A N -0.736 122.041 122.820 -0.073 0.000 2.015 54 A HA -0.086 4.235 4.320 0.001 0.000 0.219 54 A C 1.558 179.107 177.584 -0.058 0.000 1.163 54 A CA 1.653 53.650 52.037 -0.066 0.000 0.646 54 A CB -0.264 18.701 19.000 -0.058 0.000 0.806 54 A HN 0.420 nan 8.150 nan 0.000 0.448 55 D N -1.334 119.042 120.400 -0.039 0.000 2.360 55 D HA 0.047 4.687 4.640 0.001 0.000 0.210 55 D C 1.674 177.939 176.300 -0.060 0.000 1.047 55 D CA 0.267 54.253 54.000 -0.024 0.000 0.854 55 D CB -0.036 40.779 40.800 0.025 0.000 0.936 55 D HN 0.526 nan 8.370 nan 0.000 0.514 56 M N 0.522 120.033 119.600 -0.148 0.000 2.080 56 M HA -0.304 4.177 4.480 0.001 0.000 0.260 56 M C 2.138 178.199 176.300 -0.398 0.000 1.068 56 M CA 1.694 56.737 55.300 -0.429 0.000 1.109 56 M CB 0.137 32.364 32.600 -0.620 0.000 1.342 56 M HN -0.172 nan 8.290 nan 0.000 0.405 57 Q N 0.176 119.823 119.800 -0.255 0.000 2.061 57 Q HA -0.119 4.221 4.340 0.001 0.000 0.204 57 Q C 1.838 177.766 176.000 -0.120 0.000 0.984 57 Q CA 2.598 58.291 55.803 -0.183 0.000 0.846 57 Q CB -1.044 27.618 28.738 -0.127 0.000 0.902 57 Q HN 0.648 nan 8.270 nan 0.000 0.421 58 G N -0.542 108.208 108.800 -0.083 0.000 2.418 58 G HA2 -0.199 3.761 3.960 0.001 0.000 0.217 58 G HA3 -0.199 3.761 3.960 0.001 0.000 0.217 58 G C 1.472 176.361 174.900 -0.020 0.000 1.158 58 G CA 0.985 46.060 45.100 -0.042 0.000 0.771 58 G HN 0.306 nan 8.290 nan 0.000 0.545 59 V N 0.422 120.333 119.914 -0.005 0.000 2.295 59 V HA -0.178 3.943 4.120 0.001 0.000 0.246 59 V C 3.020 179.158 176.094 0.073 0.000 1.049 59 V CA 1.539 63.880 62.300 0.069 0.000 1.024 59 V CB -0.466 31.480 31.823 0.204 0.000 0.648 59 V HN 0.239 nan 8.190 nan 0.000 0.447 60 V N -0.124 119.791 119.914 0.002 0.000 2.295 60 V HA -0.284 3.836 4.120 0.001 0.000 0.246 60 V C 2.582 178.672 176.094 -0.006 0.000 1.049 60 V CA 2.731 65.032 62.300 0.002 0.000 1.024 60 V CB -0.895 30.855 31.823 -0.121 0.000 0.648 60 V HN 0.637 nan 8.190 nan 0.000 0.447 61 T N -0.562 113.975 114.554 -0.028 0.000 2.708 61 T HA -0.179 4.172 4.350 0.001 0.000 0.266 61 T C 1.648 176.348 174.700 -0.000 0.000 1.037 61 T CA 1.650 63.738 62.100 -0.021 0.000 1.146 61 T CB -0.366 68.484 68.868 -0.030 0.000 0.865 61 T HN 0.452 nan 8.240 nan 0.000 0.435 62 D N 0.752 121.157 120.400 0.007 0.000 2.178 62 D HA 0.014 4.654 4.640 0.001 0.000 0.202 62 D C 2.314 178.634 176.300 0.033 0.000 0.974 62 D CA 0.929 54.938 54.000 0.015 0.000 0.841 62 D CB -0.672 40.135 40.800 0.011 0.000 0.953 62 D HN 0.470 nan 8.370 nan 0.000 0.478 63 G N 0.975 109.808 108.800 0.055 0.000 2.421 63 G HA2 -0.268 3.693 3.960 0.001 0.000 0.216 63 G HA3 -0.268 3.693 3.960 0.001 0.000 0.216 63 G C 1.573 176.565 174.900 0.153 0.000 1.171 63 G CA 0.727 45.886 45.100 0.098 0.000 0.775 63 G HN 0.204 nan 8.290 nan 0.000 0.543 64 M N 0.940 120.598 119.600 0.096 0.000 2.073 64 M HA -0.083 4.398 4.480 0.001 0.000 0.258 64 M C 2.768 179.139 176.300 0.118 0.000 1.070 64 M CA 2.047 57.397 55.300 0.083 0.000 1.103 64 M CB -0.177 32.406 32.600 -0.028 0.000 1.321 64 M HN 0.277 nan 8.290 nan 0.000 0.405 65 A N -0.697 122.154 122.820 0.052 0.000 2.076 65 A HA -0.129 4.192 4.320 0.001 0.000 0.220 65 A C 2.029 179.621 177.584 0.014 0.000 1.160 65 A CA 2.057 54.111 52.037 0.027 0.000 0.653 65 A CB -0.756 18.249 19.000 0.009 0.000 0.801 65 A HN 0.652 nan 8.150 nan 0.000 0.455 66 S N -1.181 114.527 115.700 0.013 0.000 2.453 66 S HA 0.371 4.841 4.470 0.001 0.000 0.231 66 S C 1.207 175.729 174.600 -0.130 0.000 1.005 66 S CA 0.741 58.915 58.200 -0.042 0.000 0.949 66 S CB -0.485 62.694 63.200 -0.035 0.000 0.774 66 S HN 1.712 nan 8.310 nan 0.000 0.510 67 G N 0.920 109.600 108.800 -0.201 0.000 2.757 67 G HA2 -0.160 3.801 3.960 0.001 0.000 0.638 67 G HA3 -0.160 3.801 3.960 0.001 0.000 0.638 67 G C 0.116 174.420 174.900 -0.992 0.000 1.344 67 G CA -0.223 44.606 45.100 -0.451 0.000 0.855 67 G HN 0.288 nan 8.290 nan 0.000 0.537 68 L N -0.109 120.592 121.223 -0.870 0.000 2.083 68 L HA 0.118 4.458 4.340 0.001 0.000 0.209 68 L C 2.221 178.872 176.870 -0.365 0.000 1.083 68 L CA 3.056 57.463 54.840 -0.723 0.000 0.752 68 L CB -0.782 41.118 42.059 -0.266 0.000 0.899 68 L HN 0.677 nan 8.230 nan 0.000 0.433 69 D N -0.702 119.552 120.400 -0.245 0.000 2.221 69 D HA -0.154 4.487 4.640 0.001 0.000 0.204 69 D C 1.372 177.602 176.300 -0.117 0.000 0.982 69 D CA 0.943 54.862 54.000 -0.134 0.000 0.857 69 D CB 0.086 40.828 40.800 -0.097 0.000 0.934 69 D HN 0.186 nan 8.370 nan 0.000 0.475 70 K N 0.568 120.867 120.400 -0.169 0.000 2.387 70 K HA 0.038 4.358 4.320 0.001 0.000 0.198 70 K C -0.333 176.215 176.600 -0.088 0.000 1.022 70 K CA 0.109 56.331 56.287 -0.109 0.000 1.128 70 K CB 0.572 33.009 32.500 -0.104 0.000 0.853 70 K HN -0.019 nan 8.250 nan 0.000 0.523 71 D N 0.423 120.753 120.400 -0.116 0.000 2.772 71 D HA -0.212 4.428 4.640 0.001 0.000 0.233 71 D C -0.767 175.593 176.300 0.101 0.000 1.143 71 D CA 0.591 54.596 54.000 0.007 0.000 0.700 71 D CB -1.775 39.083 40.800 0.097 0.000 1.076 71 D HN 0.276 nan 8.370 nan 0.000 0.430 72 Y N -2.519 117.778 120.300 -0.005 0.000 3.225 72 Y HA -0.268 4.283 4.550 0.002 0.000 0.211 72 Y C 0.458 176.350 175.900 -0.014 0.000 1.223 72 Y CA 0.634 58.715 58.100 -0.031 0.000 1.284 72 Y CB -1.389 37.038 38.460 -0.055 0.000 1.367 72 Y HN 0.371 nan 8.280 nan 0.000 0.566 73 L N 0.072 121.326 121.223 0.051 0.000 2.455 73 L HA 0.339 4.679 4.340 0.001 0.000 0.264 73 L C 0.045 176.898 176.870 -0.029 0.000 0.968 73 L CA -1.123 53.716 54.840 -0.001 0.000 0.827 73 L CB 2.130 44.125 42.059 -0.107 0.000 1.317 73 L HN 0.050 nan 8.230 nan 0.000 0.407 74 K N 4.030 124.419 120.400 -0.019 0.000 2.412 74 K HA 0.226 4.546 4.320 0.001 0.000 0.281 74 K C -2.296 174.286 176.600 -0.030 0.000 1.027 74 K CA -1.176 55.100 56.287 -0.017 0.000 0.989 74 K CB 0.785 33.282 32.500 -0.005 0.000 0.935 74 K HN 0.164 nan 8.250 nan 0.000 0.475 75 P HA -0.058 nan 4.420 nan 0.000 0.261 75 P C -1.195 176.105 177.300 -0.001 0.000 1.183 75 P CA 0.445 63.539 63.100 -0.010 0.000 0.761 75 P CB 0.330 32.028 31.700 -0.004 0.000 0.785 76 D N 0.373 120.779 120.400 0.010 0.000 2.686 76 D HA -0.193 4.447 4.640 0.001 0.000 0.235 76 D C -0.065 176.245 176.300 0.017 0.000 1.160 76 D CA 1.029 55.043 54.000 0.024 0.000 0.645 76 D CB -0.928 39.888 40.800 0.027 0.000 1.039 76 D HN 0.449 nan 8.370 nan 0.000 0.423 77 D N 0.273 120.675 120.400 0.004 0.000 2.363 77 D HA 0.044 4.685 4.640 0.001 0.000 0.263 77 D C 1.286 177.601 176.300 0.024 0.000 1.258 77 D CA 0.354 54.359 54.000 0.008 0.000 0.907 77 D CB 0.704 41.501 40.800 -0.004 0.000 1.107 77 D HN 0.172 nan 8.370 nan 0.000 0.495 78 S N 3.852 119.569 115.700 0.027 0.000 2.474 78 S HA -0.119 4.352 4.470 0.001 0.000 0.235 78 S C 1.569 176.193 174.600 0.040 0.000 0.997 78 S CA 0.402 58.622 58.200 0.034 0.000 0.949 78 S CB 0.020 63.237 63.200 0.030 0.000 0.766 78 S HN 0.507 nan 8.310 nan 0.000 0.517 79 R N 0.678 121.202 120.500 0.040 0.000 2.276 79 R HA 0.179 4.520 4.340 0.001 0.000 0.203 79 R C -0.239 176.098 176.300 0.062 0.000 1.017 79 R CA 0.259 56.390 56.100 0.052 0.000 1.010 79 R CB -0.171 30.160 30.300 0.051 0.000 0.900 79 R HN 0.284 nan 8.270 nan 0.000 0.469 80 V N 1.839 121.784 119.914 0.051 0.000 2.408 80 V HA 0.063 4.184 4.120 0.001 0.000 0.267 80 V C 1.407 177.523 176.094 0.036 0.000 1.047 80 V CA 0.020 62.346 62.300 0.043 0.000 0.937 80 V CB 1.251 33.093 31.823 0.032 0.000 0.999 80 V HN 0.172 nan 8.190 nan 0.000 0.472 81 I N 3.580 124.136 120.570 -0.024 0.000 2.333 81 I HA 0.154 4.324 4.170 0.001 0.000 0.246 81 I C 1.086 177.150 176.117 -0.087 0.000 1.106 81 I CA 1.304 62.555 61.300 -0.083 0.000 1.411 81 I CB 0.131 38.005 38.000 -0.210 0.000 1.082 81 I HN 0.728 nan 8.210 nan 0.000 0.420 82 A N -0.349 122.423 122.820 -0.081 0.000 2.605 82 A HA 0.674 4.995 4.320 0.001 0.000 0.294 82 A C -1.347 176.332 177.584 0.159 0.000 1.062 82 A CA -0.493 51.559 52.037 0.025 0.000 0.682 82 A CB 0.877 19.846 19.000 -0.051 0.000 1.278 82 A HN 0.465 nan 8.150 nan 0.000 0.410 83 H N -1.625 117.532 119.070 0.145 0.000 3.014 83 H HA 0.805 5.362 4.556 0.000 0.000 0.337 83 H C -0.176 175.281 175.328 0.215 0.000 1.320 83 H CA -0.207 55.951 56.048 0.183 0.000 1.128 83 H CB 0.928 30.734 29.762 0.073 0.000 1.862 83 H HN 0.923 nan 8.280 nan 0.000 0.536 84 T N -1.323 113.393 114.554 0.269 0.000 2.880 84 T HA 0.472 4.822 4.350 0.001 0.000 0.279 84 T C 0.101 174.962 174.700 0.268 0.000 0.990 84 T CA -1.197 61.006 62.100 0.171 0.000 0.938 84 T CB 1.037 70.029 68.868 0.206 0.000 1.206 84 T HN 0.640 nan 8.240 nan 0.000 0.573 85 K N -0.248 120.269 120.400 0.194 0.000 2.138 85 K HA 0.460 4.780 4.320 0.001 0.000 0.251 85 K C -0.465 176.272 176.600 0.227 0.000 1.015 85 K CA -0.759 55.648 56.287 0.200 0.000 0.917 85 K CB 0.303 32.884 32.500 0.135 0.000 1.021 85 K HN 0.410 nan 8.250 nan 0.000 0.485 86 L N 3.291 124.645 121.223 0.218 0.000 2.290 86 L HA 0.353 4.693 4.340 0.001 0.000 0.284 86 L C -0.613 176.378 176.870 0.201 0.000 1.078 86 L CA 0.114 55.103 54.840 0.248 0.000 0.815 86 L CB 0.269 42.490 42.059 0.270 0.000 1.162 86 L HN 0.491 nan 8.230 nan 0.000 0.435 87 I N 1.717 122.417 120.570 0.217 0.000 2.740 87 I HA 0.926 5.096 4.170 0.001 0.000 0.303 87 I C 0.212 176.424 176.117 0.158 0.000 1.044 87 I CA -0.657 60.746 61.300 0.173 0.000 1.064 87 I CB 1.898 40.010 38.000 0.186 0.000 1.249 87 I HN 0.610 nan 8.210 nan 0.000 0.433 88 G N 2.141 110.963 108.800 0.035 0.000 2.753 88 G HA2 0.421 4.381 3.960 0.001 0.000 0.285 88 G HA3 0.421 4.381 3.960 0.001 0.000 0.285 88 G C -0.740 173.948 174.900 -0.353 0.000 1.344 88 G CA -0.892 44.117 45.100 -0.152 0.000 1.050 88 G HN 0.675 nan 8.290 nan 0.000 0.532 89 S N -0.697 114.643 115.700 -0.600 0.000 2.702 89 S HA 0.324 4.795 4.470 0.001 0.000 0.314 89 S C 1.543 176.048 174.600 -0.159 0.000 1.244 89 S CA 1.383 59.308 58.200 -0.458 0.000 1.058 89 S CB 0.196 63.213 63.200 -0.305 0.000 0.783 89 S HN 2.035 nan 8.310 nan 0.000 0.503 90 G N 2.873 111.635 108.800 -0.064 0.000 2.175 90 G HA2 -0.253 3.707 3.960 0.001 0.000 0.265 90 G HA3 -0.253 3.707 3.960 0.001 0.000 0.265 90 G C -0.101 174.810 174.900 0.018 0.000 0.979 90 G CA 0.622 45.723 45.100 0.001 0.000 0.663 90 G HN 0.679 nan 8.290 nan 0.000 0.533 91 E N -0.077 120.140 120.200 0.029 0.000 2.280 91 E HA 0.661 5.011 4.350 0.001 0.000 0.261 91 E C 0.420 177.068 176.600 0.079 0.000 1.088 91 E CA -0.432 55.996 56.400 0.047 0.000 0.915 91 E CB 0.837 30.565 29.700 0.047 0.000 1.141 91 E HN 0.573 nan 8.360 nan 0.000 0.433 92 K N 0.217 120.654 120.400 0.061 0.000 2.533 92 K HA 0.642 4.962 4.320 0.001 0.000 0.272 92 K C -1.457 175.170 176.600 0.045 0.000 0.985 92 K CA -0.903 55.419 56.287 0.058 0.000 0.876 92 K CB 2.139 34.657 32.500 0.029 0.000 1.452 92 K HN 0.331 nan 8.250 nan 0.000 0.439 93 D N -0.590 119.829 120.400 0.033 0.000 2.615 93 D HA 0.495 5.135 4.640 0.001 0.000 0.267 93 D C -1.753 174.531 176.300 -0.027 0.000 1.236 93 D CA -0.243 53.768 54.000 0.018 0.000 0.839 93 D CB 2.693 43.526 40.800 0.055 0.000 1.380 93 D HN 0.542 nan 8.370 nan 0.000 0.433 94 S N 0.278 115.951 115.700 -0.043 0.000 2.564 94 S HA 0.764 5.234 4.470 0.001 0.000 0.274 94 S C -2.002 172.553 174.600 -0.076 0.000 1.124 94 S CA -0.567 57.579 58.200 -0.091 0.000 0.869 94 S CB 1.357 64.496 63.200 -0.101 0.000 1.105 94 S HN 0.452 nan 8.310 nan 0.000 0.472 95 V N 3.083 122.939 119.914 -0.098 0.000 2.888 95 V HA 0.784 4.905 4.120 0.001 0.000 0.309 95 V C -1.105 174.963 176.094 -0.043 0.000 1.114 95 V CA -0.100 62.178 62.300 -0.038 0.000 0.940 95 V CB 2.293 34.130 31.823 0.024 0.000 1.021 95 V HN 0.992 nan 8.190 nan 0.000 0.426 96 T N 7.309 121.853 114.554 -0.017 0.000 2.841 96 T HA 0.772 5.123 4.350 0.001 0.000 0.283 96 T C -0.897 173.840 174.700 0.061 0.000 1.000 96 T CA -0.138 61.916 62.100 -0.076 0.000 0.977 96 T CB 1.071 69.872 68.868 -0.112 0.000 0.979 96 T HN 0.710 nan 8.240 nan 0.000 0.446 97 F N -0.381 119.585 119.950 0.027 0.000 2.603 97 F HA 0.732 5.260 4.527 0.001 0.000 0.317 97 F C -0.529 175.298 175.800 0.046 0.000 1.066 97 F CA -1.515 56.510 58.000 0.041 0.000 0.941 97 F CB 0.853 39.894 39.000 0.069 0.000 1.291 97 F HN 0.258 nan 8.300 nan 0.000 0.472 98 D N 1.193 121.722 120.400 0.216 0.000 2.348 98 D HA 0.156 4.796 4.640 0.001 0.000 0.253 98 D C 0.925 177.332 176.300 0.178 0.000 1.161 98 D CA 0.029 54.100 54.000 0.119 0.000 0.876 98 D CB 1.908 42.772 40.800 0.107 0.000 1.160 98 D HN 0.464 nan 8.370 nan 0.000 0.459 99 V N 3.158 123.116 119.914 0.073 0.000 2.970 99 V HA -0.178 3.943 4.120 0.001 0.000 0.260 99 V C 2.124 178.264 176.094 0.078 0.000 1.100 99 V CA 1.839 64.189 62.300 0.084 0.000 1.122 99 V CB -0.475 31.356 31.823 0.013 0.000 0.721 99 V HN 0.660 nan 8.190 nan 0.000 0.483 100 S N -0.570 115.171 115.700 0.068 0.000 2.603 100 S HA -0.021 4.449 4.470 0.001 0.000 0.229 100 S C 1.510 176.149 174.600 0.065 0.000 0.972 100 S CA 0.382 58.617 58.200 0.058 0.000 0.935 100 S CB -0.335 62.893 63.200 0.047 0.000 0.769 100 S HN 0.617 nan 8.310 nan 0.000 0.536 101 K N 0.649 121.098 120.400 0.080 0.000 2.487 101 K HA 0.264 4.585 4.320 0.001 0.000 0.192 101 K C -0.026 176.589 176.600 0.024 0.000 1.027 101 K CA 0.214 56.538 56.287 0.061 0.000 1.054 101 K CB -0.080 32.461 32.500 0.069 0.000 0.824 101 K HN 0.441 nan 8.250 nan 0.000 0.510 102 L N 1.880 123.108 121.223 0.010 0.000 2.331 102 L HA 0.342 4.683 4.340 0.001 0.000 0.275 102 L C -0.196 176.745 176.870 0.118 0.000 1.022 102 L CA -0.938 53.879 54.840 -0.038 0.000 0.812 102 L CB 1.470 43.421 42.059 -0.180 0.000 1.257 102 L HN -0.029 nan 8.230 nan 0.000 0.435 103 K N 0.920 121.477 120.400 0.261 0.000 2.328 103 K HA 0.511 4.831 4.320 0.001 0.000 0.246 103 K C -0.890 175.823 176.600 0.188 0.000 0.955 103 K CA -0.912 55.483 56.287 0.179 0.000 0.817 103 K CB 2.303 34.886 32.500 0.140 0.000 1.208 103 K HN 0.626 nan 8.250 nan 0.000 0.432 104 E N 0.337 120.604 120.200 0.111 0.000 2.373 104 E HA 0.316 4.666 4.350 0.001 0.000 0.263 104 E C 0.369 177.002 176.600 0.055 0.000 1.073 104 E CA -0.350 56.103 56.400 0.089 0.000 0.894 104 E CB 0.606 30.341 29.700 0.059 0.000 1.008 104 E HN 0.884 nan 8.360 nan 0.000 0.420 105 G N 1.145 109.964 108.800 0.032 0.000 2.143 105 G HA2 -0.338 3.623 3.960 0.001 0.000 0.249 105 G HA3 -0.338 3.623 3.960 0.001 0.000 0.249 105 G C -0.070 174.798 174.900 -0.053 0.000 0.981 105 G CA 0.496 45.593 45.100 -0.004 0.000 0.665 105 G HN 0.704 nan 8.290 nan 0.000 0.528 106 E N 0.026 120.165 120.200 -0.102 0.000 2.238 106 E HA 0.562 4.912 4.350 0.001 0.000 0.267 106 E C -0.013 176.308 176.600 -0.465 0.000 0.887 106 E CA -0.727 55.494 56.400 -0.298 0.000 0.769 106 E CB 0.889 30.358 29.700 -0.385 0.000 1.187 106 E HN 0.334 nan 8.360 nan 0.000 0.416 107 Q N 2.674 122.223 119.800 -0.418 0.000 2.296 107 Q HA 0.257 4.597 4.340 0.001 0.000 0.257 107 Q C -1.274 174.471 176.000 -0.426 0.000 0.942 107 Q CA -0.295 55.327 55.803 -0.302 0.000 0.939 107 Q CB 0.979 29.626 28.738 -0.151 0.000 1.198 107 Q HN 0.434 nan 8.270 nan 0.000 0.429 108 Y N 1.300 121.612 120.300 0.020 0.000 2.487 108 Y HA 0.532 5.082 4.550 0.000 0.000 0.337 108 Y C 0.060 175.985 175.900 0.043 0.000 1.076 108 Y CA -0.936 57.181 58.100 0.027 0.000 1.115 108 Y CB 1.432 39.907 38.460 0.026 0.000 1.235 108 Y HN 0.409 nan 8.280 nan 0.000 0.468 109 M N 3.687 123.421 119.600 0.223 0.000 2.393 109 M HA 0.358 4.838 4.480 0.001 0.000 0.299 109 M C -1.214 175.201 176.300 0.190 0.000 1.103 109 M CA -0.956 54.437 55.300 0.156 0.000 0.910 109 M CB 1.703 34.373 32.600 0.118 0.000 1.659 109 M HN 0.630 nan 8.290 nan 0.000 0.445 110 F N 1.910 121.849 119.950 -0.019 0.000 2.458 110 F HA 0.975 5.502 4.527 0.000 0.000 0.330 110 F C -0.983 174.743 175.800 -0.124 0.000 1.082 110 F CA -1.060 56.644 58.000 -0.493 0.000 0.995 110 F CB 1.041 39.589 39.000 -0.754 0.000 1.170 110 F HN 0.507 nan 8.300 nan 0.000 0.478 111 F N 0.158 120.070 119.950 -0.062 0.000 2.773 111 F HA 0.557 5.084 4.527 0.000 0.000 0.314 111 F C -1.538 174.438 175.800 0.293 0.000 1.160 111 F CA -2.010 56.084 58.000 0.156 0.000 0.920 111 F CB 0.372 39.380 39.000 0.013 0.000 1.323 111 F HN 0.847 nan 8.300 nan 0.000 0.457 112 C N 1.419 121.008 119.300 0.482 0.000 2.341 112 C HA 0.658 5.118 4.460 0.001 0.000 0.338 112 C C 1.336 176.550 174.990 0.374 0.000 1.257 112 C CA 0.605 59.854 59.018 0.385 0.000 1.883 112 C CB 0.634 28.547 27.740 0.288 0.000 2.334 112 C HN 1.057 nan 8.230 nan 0.000 0.524 113 T N 2.018 116.756 114.554 0.306 0.000 3.122 113 T HA 0.176 4.526 4.350 0.001 0.000 0.250 113 T C 0.200 174.909 174.700 0.014 0.000 1.067 113 T CA -0.192 62.038 62.100 0.217 0.000 0.966 113 T CB -0.367 68.641 68.868 0.232 0.000 1.002 113 T HN 0.615 nan 8.240 nan 0.000 0.542 114 F N 3.751 123.586 119.950 -0.193 0.000 2.578 114 F HA 0.355 4.883 4.527 0.001 0.000 0.376 114 F C -2.347 173.066 175.800 -0.645 0.000 1.085 114 F CA -2.546 55.075 58.000 -0.631 0.000 1.260 114 F CB 0.384 38.986 39.000 -0.663 0.000 1.095 114 F HN -0.039 nan 8.300 nan 0.000 0.573 115 P HA 0.065 nan 4.420 nan 0.000 0.259 115 P C 0.508 177.730 177.300 -0.131 0.000 1.163 115 P CA 1.966 64.784 63.100 -0.471 0.000 0.760 115 P CB 0.192 31.552 31.700 -0.566 0.000 0.762 116 G N 2.446 111.230 108.800 -0.026 0.000 2.304 116 G HA2 -0.369 3.591 3.960 0.001 0.000 0.252 116 G HA3 -0.369 3.591 3.960 0.001 0.000 0.252 116 G C 1.154 176.171 174.900 0.194 0.000 1.014 116 G CA 0.423 45.573 45.100 0.083 0.000 0.619 116 G HN 0.678 nan 8.290 nan 0.000 0.525 117 H N 1.071 120.181 119.070 0.066 0.000 2.423 117 H HA -0.018 4.538 4.556 0.001 0.000 0.297 117 H C 2.912 178.246 175.328 0.010 0.000 1.075 117 H CA 1.336 57.413 56.048 0.048 0.000 1.342 117 H CB 0.112 29.932 29.762 0.096 0.000 1.395 117 H HN 0.664 nan 8.280 nan 0.000 0.530 118 S N 0.811 116.600 115.700 0.149 0.000 2.469 118 S HA -0.073 4.397 4.470 0.001 0.000 0.238 118 S C 2.290 176.901 174.600 0.018 0.000 0.998 118 S CA 0.525 58.777 58.200 0.088 0.000 0.957 118 S CB -0.131 63.093 63.200 0.040 0.000 0.764 118 S HN 0.433 nan 8.310 nan 0.000 0.514 119 A N 1.709 124.535 122.820 0.009 0.000 1.978 119 A HA 0.122 4.443 4.320 0.001 0.000 0.220 119 A C 2.152 179.722 177.584 -0.023 0.000 1.170 119 A CA 1.517 53.545 52.037 -0.015 0.000 0.636 119 A CB -0.496 18.498 19.000 -0.010 0.000 0.810 119 A HN 0.613 nan 8.150 nan 0.000 0.448 120 L N -2.534 118.670 121.223 -0.031 0.000 2.685 120 L HA 0.293 4.633 4.340 0.001 0.000 0.235 120 L C 0.663 177.499 176.870 -0.056 0.000 1.070 120 L CA -0.094 54.717 54.840 -0.049 0.000 0.888 120 L CB 0.027 42.041 42.059 -0.075 0.000 1.203 120 L HN 0.201 nan 8.230 nan 0.000 0.499 121 M N 2.881 122.430 119.600 -0.084 0.000 2.852 121 M HA 0.265 4.745 4.480 0.001 0.000 0.321 121 M C -0.629 175.756 176.300 0.142 0.000 1.337 121 M CA 0.279 55.482 55.300 -0.161 0.000 1.406 121 M CB 0.035 32.333 32.600 -0.503 0.000 1.152 121 M HN 0.111 nan 8.290 nan 0.000 0.508 122 K N 0.476 120.975 120.400 0.165 0.000 2.607 122 K HA 0.919 5.239 4.320 0.001 0.000 0.287 122 K C -1.030 175.338 176.600 -0.386 0.000 0.996 122 K CA -1.113 55.157 56.287 -0.027 0.000 0.876 122 K CB 1.865 34.353 32.500 -0.020 0.000 1.496 122 K HN 0.424 nan 8.250 nan 0.000 0.415 123 G N 0.116 108.373 108.800 -0.905 0.000 2.495 123 G HA2 0.488 4.449 3.960 0.001 0.000 0.294 123 G HA3 0.488 4.449 3.960 0.001 0.000 0.294 123 G C -1.401 173.170 174.900 -0.547 0.000 1.397 123 G CA -0.508 44.089 45.100 -0.838 0.000 0.790 123 G HN 0.811 nan 8.290 nan 0.000 0.486 124 T N -1.556 112.946 114.554 -0.087 0.000 2.907 124 T HA 0.699 5.049 4.350 0.001 0.000 0.284 124 T C -0.348 174.548 174.700 0.327 0.000 1.004 124 T CA -0.586 61.575 62.100 0.102 0.000 1.063 124 T CB 1.905 70.822 68.868 0.082 0.000 0.992 124 T HN 0.804 nan 8.240 nan 0.000 0.483 125 L N 1.872 123.287 121.223 0.320 0.000 2.341 125 L HA 0.723 5.064 4.340 0.001 0.000 0.278 125 L C -0.417 176.590 176.870 0.228 0.000 1.005 125 L CA -0.229 54.786 54.840 0.292 0.000 0.818 125 L CB 2.112 44.336 42.059 0.275 0.000 1.259 125 L HN 0.925 nan 8.230 nan 0.000 0.418 126 T N 5.380 120.021 114.554 0.145 0.000 2.886 126 T HA 0.358 4.709 4.350 0.001 0.000 0.292 126 T C -1.321 173.419 174.700 0.067 0.000 1.012 126 T CA -0.550 61.631 62.100 0.136 0.000 0.982 126 T CB 1.163 70.094 68.868 0.105 0.000 1.018 126 T HN 0.511 nan 8.240 nan 0.000 0.451 127 L N 5.649 126.926 121.223 0.090 0.000 2.268 127 L HA 0.565 4.905 4.340 0.001 0.000 0.289 127 L C -0.305 176.590 176.870 0.042 0.000 1.064 127 L CA 0.042 54.907 54.840 0.040 0.000 0.824 127 L CB 0.165 42.270 42.059 0.077 0.000 1.202 127 L HN 0.762 nan 8.230 nan 0.000 0.433 128 K N 0.000 120.412 120.400 0.020 0.000 2.780 128 K HA 0.000 4.320 4.320 0.001 0.000 0.191 128 K CA 0.000 56.302 56.287 0.025 0.000 0.838 128 K CB 0.000 32.516 32.500 0.026 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543