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 1bex_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 0.000 177.602 177.584 0.031 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.019 19.000 0.031 0.000 0.831 2 E N 0.018 120.231 120.200 0.021 0.000 2.508 2 E HA 0.024 4.364 4.350 -0.017 0.000 0.266 2 E C -0.004 176.620 176.600 0.040 0.000 1.010 2 E CA 0.360 56.761 56.400 0.000 0.000 0.955 2 E CB 0.316 29.995 29.700 -0.036 0.000 0.946 2 E HN 0.561 nan 8.360 nan 0.000 0.454 3 c N 2.652 121.236 118.600 -0.026 0.000 2.319 3 c HA 0.173 4.733 4.570 -0.017 0.000 0.350 3 c C 0.501 174.331 174.090 -0.433 0.000 1.326 3 c CA -0.126 56.189 56.329 -0.022 0.000 1.737 3 c CB -2.106 40.378 42.510 -0.043 0.000 1.988 3 c HN 0.578 nan 8.230 nan 0.000 0.582 4 S N -1.154 114.237 115.700 -0.514 0.000 2.565 4 S HA 0.677 5.137 4.470 -0.017 0.000 0.274 4 S C -1.518 172.774 174.600 -0.512 0.000 1.144 4 S CA -0.564 57.134 58.200 -0.837 0.000 0.849 4 S CB 1.501 64.391 63.200 -0.515 0.000 1.103 4 S HN 0.190 nan 8.310 nan 0.000 0.455 5 V N 1.274 120.864 119.914 -0.540 0.000 2.888 5 V HA 0.631 4.741 4.120 -0.017 0.000 0.309 5 V C -1.917 173.992 176.094 -0.310 0.000 1.114 5 V CA -0.556 61.579 62.300 -0.275 0.000 0.940 5 V CB 2.141 33.893 31.823 -0.118 0.000 1.021 5 V HN 1.047 nan 8.190 nan 0.000 0.426 6 D N 6.242 126.515 120.400 -0.211 0.000 2.329 6 D HA 0.513 5.143 4.640 -0.017 0.000 0.232 6 D C -0.374 175.830 176.300 -0.159 0.000 1.088 6 D CA 0.059 53.949 54.000 -0.182 0.000 0.835 6 D CB 1.420 42.149 40.800 -0.118 0.000 1.078 6 D HN 0.417 nan 8.370 nan 0.000 0.495 7 I N 1.260 121.720 120.570 -0.184 0.000 2.493 7 I HA 0.318 4.478 4.170 -0.017 0.000 0.298 7 I C 0.143 176.261 176.117 0.001 0.000 0.998 7 I CA -0.786 60.437 61.300 -0.128 0.000 1.137 7 I CB 1.692 39.522 38.000 -0.284 0.000 1.310 7 I HN 0.068 nan 8.210 nan 0.000 0.445 8 Q N 3.001 122.849 119.800 0.079 0.000 2.337 8 Q HA 0.633 4.963 4.340 -0.017 0.000 0.266 8 Q C -0.158 175.930 176.000 0.147 0.000 1.023 8 Q CA -0.683 55.180 55.803 0.099 0.000 0.829 8 Q CB 2.901 31.674 28.738 0.058 0.000 1.306 8 Q HN 0.891 nan 8.270 nan 0.000 0.449 9 G N 1.948 110.764 108.800 0.028 0.000 2.502 9 G HA2 0.351 4.301 3.960 -0.017 0.000 0.311 9 G HA3 0.351 4.301 3.960 -0.017 0.000 0.311 9 G C -0.627 174.031 174.900 -0.403 0.000 1.270 9 G CA -0.538 44.370 45.100 -0.321 0.000 0.948 9 G HN 0.776 nan 8.290 nan 0.000 0.487 10 N N 0.785 119.294 118.700 -0.319 0.000 2.530 10 N HA 0.235 4.965 4.740 -0.017 0.000 0.283 10 N C -0.285 175.213 175.510 -0.020 0.000 1.238 10 N CA -0.856 52.106 53.050 -0.146 0.000 0.971 10 N CB 1.697 40.156 38.487 -0.046 0.000 1.195 10 N HN 0.046 nan 8.380 nan 0.000 0.583 11 D N -0.620 119.835 120.400 0.091 0.000 2.378 11 D HA -0.062 4.568 4.640 -0.017 0.000 0.222 11 D C 0.376 176.691 176.300 0.026 0.000 0.980 11 D CA 1.076 55.146 54.000 0.115 0.000 0.907 11 D CB -0.035 40.831 40.800 0.110 0.000 0.899 11 D HN 0.509 nan 8.370 nan 0.000 0.527 12 Q N -0.741 119.048 119.800 -0.018 0.000 2.204 12 Q HA 0.338 4.668 4.340 -0.017 0.000 0.209 12 Q C 0.219 176.152 176.000 -0.111 0.000 0.861 12 Q CA -0.215 55.559 55.803 -0.049 0.000 0.971 12 Q CB 0.298 29.014 28.738 -0.036 0.000 1.095 12 Q HN 0.067 nan 8.270 nan 0.000 0.486 13 M N 0.614 120.116 119.600 -0.164 0.000 2.347 13 M HA -0.291 4.179 4.480 -0.017 0.000 0.198 13 M C -1.317 174.785 176.300 -0.330 0.000 0.549 13 M CA 0.656 55.763 55.300 -0.323 0.000 0.481 13 M CB -0.733 31.663 32.600 -0.340 0.000 1.393 13 M HN 0.227 nan 8.290 nan 0.000 0.905 14 Q N -0.539 119.053 119.800 -0.346 0.000 2.389 14 Q HA 0.705 5.035 4.340 -0.017 0.000 0.277 14 Q C -1.191 174.669 176.000 -0.233 0.000 1.082 14 Q CA -0.709 54.957 55.803 -0.230 0.000 0.810 14 Q CB 2.013 30.698 28.738 -0.088 0.000 1.374 14 Q HN 0.255 nan 8.270 nan 0.000 0.422 15 F N 1.530 121.454 119.950 -0.044 0.000 2.432 15 F HA 0.238 4.756 4.527 -0.015 0.000 0.329 15 F C 1.116 176.939 175.800 0.039 0.000 1.076 15 F CA -1.128 56.885 58.000 0.022 0.000 1.018 15 F CB 1.008 40.131 39.000 0.205 0.000 1.201 15 F HN 0.577 nan 8.300 nan 0.000 0.489 16 N N -0.174 118.676 118.700 0.250 0.000 2.421 16 N HA 0.026 4.756 4.740 -0.017 0.000 0.201 16 N C -0.236 175.360 175.510 0.143 0.000 1.198 16 N CA 0.231 53.365 53.050 0.141 0.000 0.838 16 N CB 0.111 38.648 38.487 0.083 0.000 1.011 16 N HN 0.490 nan 8.380 nan 0.000 0.463 17 T N -0.178 114.508 114.554 0.220 0.000 2.977 17 T HA 0.254 4.594 4.350 -0.017 0.000 0.345 17 T C -1.390 173.534 174.700 0.373 0.000 1.562 17 T CA -0.747 61.484 62.100 0.219 0.000 1.090 17 T CB 0.476 69.430 68.868 0.142 0.000 1.383 17 T HN 0.303 nan 8.240 nan 0.000 0.484 18 N N 1.739 120.621 118.700 0.302 0.000 2.238 18 N HA 0.532 5.262 4.740 -0.017 0.000 0.235 18 N C -0.489 175.168 175.510 0.245 0.000 1.209 18 N CA -0.104 53.106 53.050 0.267 0.000 0.879 18 N CB 1.173 39.733 38.487 0.121 0.000 1.136 18 N HN 0.742 nan 8.380 nan 0.000 0.517 19 A N 0.392 123.420 122.820 0.346 0.000 2.480 19 A HA 0.650 4.960 4.320 -0.017 0.000 0.289 19 A C -1.441 176.314 177.584 0.284 0.000 1.044 19 A CA -0.611 51.602 52.037 0.293 0.000 0.761 19 A CB 0.783 19.878 19.000 0.158 0.000 1.289 19 A HN 0.187 nan 8.150 nan 0.000 0.401 20 I N 1.731 122.492 120.570 0.318 0.000 2.569 20 I HA 0.651 4.811 4.170 -0.017 0.000 0.296 20 I C 0.245 176.427 176.117 0.109 0.000 1.028 20 I CA -0.547 60.861 61.300 0.180 0.000 1.082 20 I CB 2.668 40.763 38.000 0.158 0.000 1.264 20 I HN 0.702 nan 8.210 nan 0.000 0.429 21 T N 4.215 118.787 114.554 0.029 0.000 2.848 21 T HA 0.627 4.967 4.350 -0.017 0.000 0.285 21 T C -0.944 173.654 174.700 -0.170 0.000 0.995 21 T CA -0.579 61.505 62.100 -0.026 0.000 0.970 21 T CB 1.452 70.326 68.868 0.011 0.000 0.976 21 T HN 0.202 nan 8.240 nan 0.000 0.441 22 V N 4.590 124.345 119.914 -0.264 0.000 2.370 22 V HA 0.323 4.433 4.120 -0.017 0.000 0.279 22 V C 0.409 176.383 176.094 -0.200 0.000 1.029 22 V CA -0.845 61.170 62.300 -0.474 0.000 0.870 22 V CB 1.296 32.746 31.823 -0.622 0.000 0.984 22 V HN 0.988 nan 8.190 nan 0.000 0.451 23 D N 4.241 124.572 120.400 -0.116 0.000 2.368 23 D HA 0.000 4.630 4.640 -0.017 0.000 0.268 23 D C 1.210 177.490 176.300 -0.033 0.000 1.298 23 D CA 0.302 54.282 54.000 -0.034 0.000 0.938 23 D CB 0.755 41.563 40.800 0.013 0.000 1.101 23 D HN 0.531 nan 8.370 nan 0.000 0.509 24 K N 1.507 121.893 120.400 -0.024 0.000 2.189 24 K HA -0.182 4.128 4.320 -0.017 0.000 0.207 24 K C 1.608 178.205 176.600 -0.006 0.000 1.046 24 K CA 1.395 57.675 56.287 -0.012 0.000 0.928 24 K CB 0.204 32.704 32.500 0.001 0.000 0.720 24 K HN 0.244 nan 8.250 nan 0.000 0.458 25 S N -0.203 115.495 115.700 -0.003 0.000 2.527 25 S HA 0.011 4.471 4.470 -0.017 0.000 0.222 25 S C 0.561 175.159 174.600 -0.003 0.000 0.985 25 S CA -0.017 58.182 58.200 -0.001 0.000 0.921 25 S CB -0.063 63.138 63.200 0.000 0.000 0.772 25 S HN 0.298 nan 8.310 nan 0.000 0.529 26 c N 3.399 121.999 118.600 -0.001 0.000 2.653 26 c HA 0.152 4.712 4.570 -0.017 0.000 0.421 26 c C 1.894 175.975 174.090 -0.015 0.000 1.334 26 c CA -0.523 55.805 56.329 -0.002 0.000 1.885 26 c CB 0.093 42.621 42.510 0.029 0.000 2.645 26 c HN 0.474 nan 8.230 nan 0.000 0.601 27 K N 1.195 121.581 120.400 -0.023 0.000 2.167 27 K HA -0.012 4.298 4.320 -0.017 0.000 0.203 27 K C 0.643 177.218 176.600 -0.042 0.000 1.052 27 K CA 1.141 57.413 56.287 -0.024 0.000 0.956 27 K CB 0.153 32.639 32.500 -0.023 0.000 0.735 27 K HN 0.732 nan 8.250 nan 0.000 0.451 28 Q N -1.057 118.702 119.800 -0.067 0.000 2.544 28 Q HA 0.428 4.758 4.340 -0.017 0.000 0.291 28 Q C -1.604 174.305 176.000 -0.150 0.000 1.068 28 Q CA -0.801 54.925 55.803 -0.129 0.000 0.785 28 Q CB 2.242 30.902 28.738 -0.129 0.000 1.481 28 Q HN -0.065 nan 8.270 nan 0.000 0.430 29 F N 0.008 119.618 119.950 -0.567 0.000 2.581 29 F HA 0.493 5.008 4.527 -0.020 0.000 0.311 29 F C -1.179 174.252 175.800 -0.615 0.000 1.113 29 F CA -0.163 57.461 58.000 -0.628 0.000 0.935 29 F CB 2.311 40.817 39.000 -0.823 0.000 1.232 29 F HN 0.324 nan 8.300 nan 0.000 0.445 30 T N 4.937 118.861 114.554 -1.049 0.000 2.848 30 T HA 0.603 4.943 4.350 -0.017 0.000 0.285 30 T C -1.309 172.894 174.700 -0.828 0.000 0.995 30 T CA -0.541 61.135 62.100 -0.706 0.000 0.970 30 T CB 1.755 70.337 68.868 -0.476 0.000 0.976 30 T HN 0.339 nan 8.240 nan 0.000 0.441 31 V N 4.110 123.671 119.914 -0.589 0.000 2.459 31 V HA 0.431 4.541 4.120 -0.017 0.000 0.295 31 V C -0.299 175.522 176.094 -0.455 0.000 1.029 31 V CA -0.924 60.969 62.300 -0.678 0.000 0.874 31 V CB 1.541 32.672 31.823 -1.153 0.000 0.985 31 V HN 0.863 nan 8.190 nan 0.000 0.438 32 N N 4.361 122.830 118.700 -0.385 0.000 2.558 32 N HA 0.511 5.241 4.740 -0.017 0.000 0.242 32 N C -0.990 174.410 175.510 -0.182 0.000 0.979 32 N CA -0.534 52.375 53.050 -0.235 0.000 0.931 32 N CB 1.669 40.041 38.487 -0.192 0.000 1.122 32 N HN 0.490 nan 8.380 nan 0.000 0.508 33 L N 2.503 123.661 121.223 -0.108 0.000 2.312 33 L HA 0.587 4.917 4.340 -0.017 0.000 0.281 33 L C -0.061 176.843 176.870 0.057 0.000 1.070 33 L CA 0.031 54.868 54.840 -0.005 0.000 0.805 33 L CB 0.988 43.102 42.059 0.092 0.000 1.174 33 L HN 0.589 nan 8.230 nan 0.000 0.434 34 S N 2.800 118.553 115.700 0.090 0.000 2.627 34 S HA 0.511 4.971 4.470 -0.017 0.000 0.283 34 S C -0.971 173.743 174.600 0.189 0.000 1.127 34 S CA -0.691 57.580 58.200 0.119 0.000 0.863 34 S CB 1.473 64.714 63.200 0.068 0.000 1.121 34 S HN 0.745 nan 8.310 nan 0.000 0.479 35 H N 2.142 121.271 119.070 0.099 0.000 2.541 35 H HA 0.489 5.035 4.556 -0.017 0.000 0.246 35 H C -2.856 172.519 175.328 0.078 0.000 1.341 35 H CA -1.919 54.202 56.048 0.122 0.000 1.469 35 H CB 0.970 30.808 29.762 0.127 0.000 1.472 35 H HN 0.506 nan 8.280 nan 0.000 0.503 36 P HA 0.306 nan 4.420 nan 0.000 0.270 36 P C 0.563 178.014 177.300 0.252 0.000 1.223 36 P CA 0.761 63.967 63.100 0.177 0.000 0.785 36 P CB 1.413 33.171 31.700 0.097 0.000 0.923 37 G N 1.792 110.681 108.800 0.148 0.000 2.396 37 G HA2 -0.152 3.798 3.960 -0.017 0.000 0.254 37 G HA3 -0.152 3.798 3.960 -0.017 0.000 0.254 37 G C -0.121 174.815 174.900 0.059 0.000 1.248 37 G CA -0.021 45.154 45.100 0.124 0.000 1.033 37 G HN 0.501 nan 8.290 nan 0.000 0.502 38 N N -0.848 117.869 118.700 0.028 0.000 2.145 38 N HA 0.276 5.006 4.740 -0.017 0.000 0.219 38 N C 0.393 175.866 175.510 -0.062 0.000 1.266 38 N CA -0.329 52.708 53.050 -0.022 0.000 0.902 38 N CB 0.806 39.290 38.487 -0.005 0.000 1.078 38 N HN 0.434 nan 8.380 nan 0.000 0.513 39 L N 3.283 124.469 121.223 -0.062 0.000 2.360 39 L HA 0.322 4.652 4.340 -0.017 0.000 0.276 39 L C -1.921 174.834 176.870 -0.192 0.000 1.121 39 L CA -1.567 53.220 54.840 -0.088 0.000 0.845 39 L CB 0.297 42.335 42.059 -0.035 0.000 1.143 39 L HN -0.076 nan 8.230 nan 0.000 0.452 40 P HA 0.024 nan 4.420 nan 0.000 0.273 40 P C -0.001 177.219 177.300 -0.134 0.000 1.250 40 P CA -0.531 62.492 63.100 -0.129 0.000 0.793 40 P CB 0.627 32.292 31.700 -0.059 0.000 1.011 41 K N 1.871 122.216 120.400 -0.091 0.000 2.148 41 K HA -0.143 4.167 4.320 -0.017 0.000 0.204 41 K C 1.225 177.867 176.600 0.070 0.000 1.050 41 K CA 1.637 57.898 56.287 -0.044 0.000 0.942 41 K CB -0.710 31.810 32.500 0.033 0.000 0.724 41 K HN 0.417 nan 8.250 nan 0.000 0.446 42 N N 1.082 119.847 118.700 0.108 0.000 2.453 42 N HA -0.103 4.627 4.740 -0.017 0.000 0.183 42 N C 1.384 177.050 175.510 0.260 0.000 1.041 42 N CA 1.055 54.239 53.050 0.223 0.000 0.900 42 N CB 0.120 38.685 38.487 0.131 0.000 0.961 42 N HN 0.146 nan 8.380 nan 0.000 0.443 43 V N -0.362 119.594 119.914 0.070 0.000 3.307 43 V HA 0.260 4.370 4.120 -0.017 0.000 0.244 43 V C 1.159 177.120 176.094 -0.221 0.000 1.196 43 V CA 0.514 62.829 62.300 0.025 0.000 1.132 43 V CB 0.309 32.138 31.823 0.009 0.000 0.875 43 V HN 0.223 nan 8.190 nan 0.000 0.468 44 M N 0.658 120.019 119.600 -0.397 0.000 4.045 44 M HA 0.357 4.827 4.480 -0.017 0.000 0.498 44 M C 0.379 176.279 176.300 -0.667 0.000 1.896 44 M CA 0.005 54.989 55.300 -0.527 0.000 0.626 44 M CB 0.794 33.287 32.600 -0.178 0.000 1.458 44 M HN 0.277 nan 8.290 nan 0.000 0.556 45 G N 0.802 109.132 108.800 -0.784 0.000 2.398 45 G HA2 0.369 4.319 3.960 -0.017 0.000 0.246 45 G HA3 0.369 4.319 3.960 -0.017 0.000 0.246 45 G C -0.637 174.121 174.900 -0.235 0.000 1.289 45 G CA 0.151 45.072 45.100 -0.297 0.000 0.869 45 G HN 0.487 nan 8.290 nan 0.000 0.543 46 H N 1.096 120.292 119.070 0.210 0.000 2.600 46 H HA 0.384 4.930 4.556 -0.017 0.000 0.357 46 H C -0.112 175.394 175.328 0.296 0.000 1.106 46 H CA -0.818 55.359 56.048 0.215 0.000 1.193 46 H CB 2.270 32.081 29.762 0.082 0.000 1.594 46 H HN 0.699 nan 8.280 nan 0.000 0.526 47 N N 0.759 119.748 118.700 0.482 0.000 2.509 47 N HA 0.198 4.928 4.740 -0.017 0.000 0.280 47 N C -1.477 174.358 175.510 0.541 0.000 1.306 47 N CA -0.958 52.356 53.050 0.441 0.000 0.782 47 N CB 1.775 40.470 38.487 0.346 0.000 1.493 47 N HN 0.598 nan 8.380 nan 0.000 0.498 48 W N 1.139 122.587 121.300 0.246 0.000 2.475 48 W HA 0.671 5.323 4.660 -0.014 0.000 0.320 48 W C -1.816 174.717 176.519 0.024 0.000 1.022 48 W CA -0.500 56.928 57.345 0.139 0.000 1.240 48 W CB 1.018 30.477 29.460 -0.002 0.000 1.328 48 W HN 0.355 nan 8.180 nan 0.000 0.439 49 V N 7.468 127.003 119.914 -0.632 0.000 2.735 49 V HA 0.549 4.659 4.120 -0.017 0.000 0.310 49 V C -1.054 174.276 176.094 -1.273 0.000 1.061 49 V CA -1.107 60.712 62.300 -0.802 0.000 0.913 49 V CB 1.535 32.882 31.823 -0.794 0.000 1.005 49 V HN 0.433 nan 8.190 nan 0.000 0.428 50 L N 4.235 124.953 121.223 -0.843 0.000 2.362 50 L HA 0.932 5.262 4.340 -0.017 0.000 0.275 50 L C -0.100 176.650 176.870 -0.200 0.000 0.998 50 L CA 0.452 54.933 54.840 -0.599 0.000 0.820 50 L CB 1.962 43.639 42.059 -0.638 0.000 1.270 50 L HN 0.951 nan 8.230 nan 0.000 0.415 51 S N 1.228 116.967 115.700 0.065 0.000 2.705 51 S HA 0.739 5.199 4.470 -0.017 0.000 0.280 51 S C -0.257 174.496 174.600 0.255 0.000 1.174 51 S CA -0.139 58.173 58.200 0.187 0.000 0.823 51 S CB 1.051 64.413 63.200 0.270 0.000 1.162 51 S HN 0.874 nan 8.310 nan 0.000 0.487 52 T N -0.935 113.723 114.554 0.173 0.000 2.701 52 T HA 0.566 4.906 4.350 -0.017 0.000 0.303 52 T C 1.627 176.323 174.700 -0.006 0.000 1.030 52 T CA -0.156 61.946 62.100 0.005 0.000 1.010 52 T CB -0.017 68.806 68.868 -0.074 0.000 1.007 52 T HN 1.297 nan 8.240 nan 0.000 0.532 53 A N 0.566 123.332 122.820 -0.090 0.000 1.930 53 A HA 0.267 4.577 4.320 -0.017 0.000 0.217 53 A C 2.608 180.145 177.584 -0.079 0.000 1.175 53 A CA 1.396 53.389 52.037 -0.072 0.000 0.627 53 A CB -1.442 17.502 19.000 -0.092 0.000 0.815 53 A HN 1.162 nan 8.150 nan 0.000 0.443 54 A N -0.313 122.461 122.820 -0.076 0.000 2.015 54 A HA -0.116 4.194 4.320 -0.017 0.000 0.219 54 A C 1.564 179.112 177.584 -0.059 0.000 1.163 54 A CA 1.752 53.748 52.037 -0.067 0.000 0.646 54 A CB -0.333 18.631 19.000 -0.059 0.000 0.806 54 A HN 0.405 nan 8.150 nan 0.000 0.448 55 D N -1.278 119.099 120.400 -0.039 0.000 2.348 55 D HA 0.021 4.651 4.640 -0.017 0.000 0.211 55 D C 1.687 177.952 176.300 -0.058 0.000 0.998 55 D CA 0.474 54.460 54.000 -0.023 0.000 0.873 55 D CB -0.144 40.671 40.800 0.025 0.000 0.925 55 D HN 0.543 nan 8.370 nan 0.000 0.524 56 M N 0.354 119.877 119.600 -0.128 0.000 2.088 56 M HA -0.296 4.174 4.480 -0.017 0.000 0.256 56 M C 1.855 177.906 176.300 -0.414 0.000 1.071 56 M CA 1.573 56.637 55.300 -0.393 0.000 1.097 56 M CB 0.158 32.462 32.600 -0.493 0.000 1.315 56 M HN -0.194 nan 8.290 nan 0.000 0.406 57 Q N 0.109 119.754 119.800 -0.258 0.000 2.096 57 Q HA -0.083 4.247 4.340 -0.017 0.000 0.204 57 Q C 2.108 178.029 176.000 -0.132 0.000 0.982 57 Q CA 2.047 57.734 55.803 -0.194 0.000 0.850 57 Q CB -1.141 27.517 28.738 -0.133 0.000 0.901 57 Q HN 0.759 nan 8.270 nan 0.000 0.422 58 G N -0.600 108.145 108.800 -0.093 0.000 2.408 58 G HA2 -0.138 3.812 3.960 -0.017 0.000 0.217 58 G HA3 -0.138 3.812 3.960 -0.017 0.000 0.217 58 G C 1.542 176.425 174.900 -0.028 0.000 1.150 58 G CA 0.851 45.922 45.100 -0.050 0.000 0.776 58 G HN 0.298 nan 8.290 nan 0.000 0.542 59 V N 0.374 120.275 119.914 -0.021 0.000 2.427 59 V HA -0.122 3.988 4.120 -0.017 0.000 0.248 59 V C 2.938 179.071 176.094 0.065 0.000 1.051 59 V CA 1.166 63.502 62.300 0.059 0.000 1.048 59 V CB -0.043 31.896 31.823 0.194 0.000 0.666 59 V HN 0.241 nan 8.190 nan 0.000 0.456 60 V N 0.840 120.732 119.914 -0.037 0.000 2.307 60 V HA -0.228 3.882 4.120 -0.017 0.000 0.245 60 V C 2.862 178.945 176.094 -0.019 0.000 1.045 60 V CA 2.601 64.882 62.300 -0.032 0.000 1.024 60 V CB -0.849 30.874 31.823 -0.167 0.000 0.651 60 V HN 0.821 nan 8.190 nan 0.000 0.449 61 T N -2.470 112.060 114.554 -0.040 0.000 2.857 61 T HA -0.184 4.156 4.350 -0.017 0.000 0.266 61 T C 1.571 176.267 174.700 -0.007 0.000 1.048 61 T CA 1.509 63.592 62.100 -0.029 0.000 1.139 61 T CB -0.405 68.441 68.868 -0.037 0.000 0.874 61 T HN 0.379 nan 8.240 nan 0.000 0.455 62 D N 1.449 121.850 120.400 0.001 0.000 2.224 62 D HA 0.075 4.705 4.640 -0.017 0.000 0.205 62 D C 2.338 178.655 176.300 0.030 0.000 0.965 62 D CA 1.164 55.171 54.000 0.011 0.000 0.852 62 D CB -0.775 40.031 40.800 0.010 0.000 0.947 62 D HN 0.597 nan 8.370 nan 0.000 0.494 63 G N 1.018 109.847 108.800 0.049 0.000 2.404 63 G HA2 -0.247 3.703 3.960 -0.017 0.000 0.215 63 G HA3 -0.247 3.703 3.960 -0.017 0.000 0.215 63 G C 1.556 176.535 174.900 0.132 0.000 1.174 63 G CA 0.659 45.812 45.100 0.088 0.000 0.780 63 G HN 0.211 nan 8.290 nan 0.000 0.537 64 M N 1.104 120.747 119.600 0.073 0.000 2.082 64 M HA -0.064 4.406 4.480 -0.017 0.000 0.258 64 M C 2.653 179.025 176.300 0.120 0.000 1.069 64 M CA 2.028 57.359 55.300 0.052 0.000 1.102 64 M CB -0.176 32.391 32.600 -0.056 0.000 1.336 64 M HN 0.259 nan 8.290 nan 0.000 0.404 65 A N -0.611 122.242 122.820 0.054 0.000 2.121 65 A HA -0.079 4.231 4.320 -0.017 0.000 0.218 65 A C 1.988 179.586 177.584 0.024 0.000 1.154 65 A CA 1.780 53.837 52.037 0.033 0.000 0.679 65 A CB -0.650 18.356 19.000 0.010 0.000 0.795 65 A HN 0.665 nan 8.150 nan 0.000 0.458 66 S N -1.100 114.618 115.700 0.030 0.000 2.461 66 S HA 0.393 4.853 4.470 -0.017 0.000 0.228 66 S C 1.119 175.656 174.600 -0.104 0.000 1.005 66 S CA 0.706 58.890 58.200 -0.026 0.000 0.942 66 S CB -0.311 62.873 63.200 -0.027 0.000 0.776 66 S HN 1.706 nan 8.310 nan 0.000 0.514 67 G N 0.722 109.430 108.800 -0.154 0.000 2.612 67 G HA2 -0.096 3.854 3.960 -0.017 0.000 0.686 67 G HA3 -0.096 3.854 3.960 -0.017 0.000 0.686 67 G C -0.014 174.260 174.900 -1.042 0.000 1.274 67 G CA -0.268 44.598 45.100 -0.389 0.000 0.849 67 G HN 0.254 nan 8.290 nan 0.000 0.595 68 L N -0.332 120.306 121.223 -0.974 0.000 2.072 68 L HA 0.199 4.529 4.340 -0.017 0.000 0.205 68 L C 2.240 178.861 176.870 -0.415 0.000 1.079 68 L CA 2.699 57.008 54.840 -0.886 0.000 0.752 68 L CB -0.444 41.428 42.059 -0.311 0.000 0.906 68 L HN 0.586 nan 8.230 nan 0.000 0.436 69 D N 0.099 120.337 120.400 -0.270 0.000 2.354 69 D HA -0.141 4.489 4.640 -0.017 0.000 0.216 69 D C 1.419 177.638 176.300 -0.135 0.000 0.970 69 D CA 1.004 54.915 54.000 -0.148 0.000 0.905 69 D CB 0.055 40.793 40.800 -0.104 0.000 0.903 69 D HN 0.469 nan 8.370 nan 0.000 0.508 70 K N -0.016 120.265 120.400 -0.198 0.000 2.387 70 K HA 0.053 4.363 4.320 -0.017 0.000 0.203 70 K C -0.395 176.136 176.600 -0.115 0.000 1.030 70 K CA -0.149 56.060 56.287 -0.130 0.000 1.099 70 K CB 1.326 33.756 32.500 -0.118 0.000 0.863 70 K HN -0.200 nan 8.250 nan 0.000 0.529 71 D N 0.332 120.637 120.400 -0.159 0.000 2.947 71 D HA -0.177 4.453 4.640 -0.017 0.000 0.224 71 D C -0.989 175.343 176.300 0.054 0.000 1.132 71 D CA 0.595 54.581 54.000 -0.023 0.000 0.801 71 D CB -1.832 39.002 40.800 0.057 0.000 1.097 71 D HN 0.286 nan 8.370 nan 0.000 0.431 72 Y N -2.815 117.474 120.300 -0.018 0.000 3.108 72 Y HA -0.205 4.335 4.550 -0.017 0.000 0.208 72 Y C 0.054 175.940 175.900 -0.022 0.000 1.245 72 Y CA 0.491 58.562 58.100 -0.048 0.000 1.171 72 Y CB -1.144 37.263 38.460 -0.087 0.000 1.331 72 Y HN 0.302 nan 8.280 nan 0.000 0.534 73 L N 0.442 121.692 121.223 0.045 0.000 2.438 73 L HA 0.421 4.751 4.340 -0.017 0.000 0.270 73 L C -0.166 176.690 176.870 -0.023 0.000 0.972 73 L CA -1.465 53.376 54.840 0.001 0.000 0.831 73 L CB 1.615 43.617 42.059 -0.094 0.000 1.273 73 L HN 0.144 nan 8.230 nan 0.000 0.405 74 K N 5.993 126.390 120.400 -0.006 0.000 2.402 74 K HA 0.269 4.579 4.320 -0.017 0.000 0.285 74 K C -2.216 174.373 176.600 -0.019 0.000 1.054 74 K CA -1.072 55.210 56.287 -0.009 0.000 1.001 74 K CB 0.555 33.057 32.500 0.004 0.000 0.946 74 K HN 0.294 nan 8.250 nan 0.000 0.473 75 P HA -0.070 nan 4.420 nan 0.000 0.262 75 P C -1.006 176.294 177.300 0.001 0.000 1.182 75 P CA 0.496 63.590 63.100 -0.010 0.000 0.761 75 P CB 0.356 32.052 31.700 -0.007 0.000 0.795 76 D N -0.274 120.132 120.400 0.010 0.000 2.870 76 D HA -0.173 4.457 4.640 -0.017 0.000 0.228 76 D C -0.088 176.222 176.300 0.017 0.000 1.147 76 D CA 1.031 55.042 54.000 0.019 0.000 0.757 76 D CB -1.077 39.734 40.800 0.017 0.000 1.091 76 D HN 0.452 nan 8.370 nan 0.000 0.429 77 D N 0.244 120.650 120.400 0.011 0.000 2.346 77 D HA 0.079 4.709 4.640 -0.017 0.000 0.260 77 D C 1.325 177.641 176.300 0.026 0.000 1.252 77 D CA 0.501 54.511 54.000 0.016 0.000 0.895 77 D CB 0.752 41.560 40.800 0.013 0.000 1.097 77 D HN 0.143 nan 8.370 nan 0.000 0.489 78 S N 3.864 119.580 115.700 0.027 0.000 2.474 78 S HA -0.129 4.331 4.470 -0.017 0.000 0.235 78 S C 1.560 176.183 174.600 0.038 0.000 0.997 78 S CA 0.461 58.680 58.200 0.032 0.000 0.949 78 S CB 0.007 63.223 63.200 0.027 0.000 0.766 78 S HN 0.506 nan 8.310 nan 0.000 0.517 79 R N 0.593 121.117 120.500 0.040 0.000 2.276 79 R HA 0.218 4.548 4.340 -0.017 0.000 0.203 79 R C -0.255 176.082 176.300 0.063 0.000 1.017 79 R CA 0.157 56.288 56.100 0.052 0.000 1.010 79 R CB -0.085 30.247 30.300 0.053 0.000 0.900 79 R HN 0.276 nan 8.270 nan 0.000 0.469 80 V N 1.807 121.751 119.914 0.051 0.000 2.427 80 V HA 0.047 4.157 4.120 -0.017 0.000 0.268 80 V C 1.326 177.435 176.094 0.024 0.000 1.046 80 V CA 0.159 62.481 62.300 0.036 0.000 0.970 80 V CB 1.139 32.978 31.823 0.027 0.000 1.001 80 V HN 0.183 nan 8.190 nan 0.000 0.476 81 I N 3.735 124.289 120.570 -0.027 0.000 2.400 81 I HA 0.232 4.392 4.170 -0.017 0.000 0.248 81 I C 1.063 177.109 176.117 -0.119 0.000 1.109 81 I CA 1.164 62.416 61.300 -0.081 0.000 1.425 81 I CB 0.146 38.048 38.000 -0.163 0.000 1.094 81 I HN 0.711 nan 8.210 nan 0.000 0.425 82 A N -0.289 122.450 122.820 -0.134 0.000 2.605 82 A HA 0.688 4.998 4.320 -0.017 0.000 0.294 82 A C -1.413 176.237 177.584 0.109 0.000 1.062 82 A CA -0.435 51.581 52.037 -0.034 0.000 0.682 82 A CB 0.859 19.741 19.000 -0.198 0.000 1.278 82 A HN 0.452 nan 8.150 nan 0.000 0.410 83 H N -1.446 117.697 119.070 0.121 0.000 3.068 83 H HA 0.769 5.316 4.556 -0.015 0.000 0.342 83 H C -0.317 175.140 175.328 0.215 0.000 1.284 83 H CA -0.054 56.086 56.048 0.153 0.000 1.181 83 H CB 0.933 30.721 29.762 0.043 0.000 1.898 83 H HN 0.947 nan 8.280 nan 0.000 0.540 84 T N -0.757 114.000 114.554 0.337 0.000 2.893 84 T HA 0.501 4.841 4.350 -0.017 0.000 0.279 84 T C 0.081 174.988 174.700 0.344 0.000 0.991 84 T CA -0.953 61.279 62.100 0.220 0.000 0.950 84 T CB 1.254 70.269 68.868 0.245 0.000 1.223 84 T HN 0.877 nan 8.240 nan 0.000 0.585 85 K N -0.382 120.165 120.400 0.245 0.000 2.240 85 K HA 0.649 4.959 4.320 -0.017 0.000 0.237 85 K C -0.682 176.068 176.600 0.250 0.000 1.027 85 K CA -1.087 55.354 56.287 0.257 0.000 0.937 85 K CB 0.365 32.970 32.500 0.176 0.000 1.171 85 K HN 0.376 nan 8.250 nan 0.000 0.479 86 L N 1.546 122.904 121.223 0.225 0.000 2.361 86 L HA 0.278 4.608 4.340 -0.017 0.000 0.278 86 L C -0.915 176.077 176.870 0.203 0.000 1.113 86 L CA -0.027 54.961 54.840 0.247 0.000 0.849 86 L CB 0.340 42.553 42.059 0.257 0.000 1.155 86 L HN 0.554 nan 8.230 nan 0.000 0.452 87 I N 3.539 124.247 120.570 0.230 0.000 2.562 87 I HA 0.689 4.849 4.170 -0.017 0.000 0.301 87 I C 0.488 176.702 176.117 0.162 0.000 1.003 87 I CA -0.040 61.376 61.300 0.194 0.000 1.127 87 I CB 1.953 40.094 38.000 0.236 0.000 1.304 87 I HN 0.647 nan 8.210 nan 0.000 0.446 88 G N 2.268 111.076 108.800 0.012 0.000 2.537 88 G HA2 0.494 4.444 3.960 -0.017 0.000 0.323 88 G HA3 0.494 4.444 3.960 -0.017 0.000 0.323 88 G C -0.674 173.924 174.900 -0.503 0.000 1.207 88 G CA -0.512 44.441 45.100 -0.246 0.000 0.976 88 G HN 0.677 nan 8.290 nan 0.000 0.487 89 S N -0.932 114.163 115.700 -1.009 0.000 2.558 89 S HA 0.369 4.829 4.470 -0.017 0.000 0.291 89 S C 1.602 176.089 174.600 -0.188 0.000 1.306 89 S CA 1.129 58.922 58.200 -0.677 0.000 1.056 89 S CB 0.435 63.377 63.200 -0.430 0.000 0.836 89 S HN 2.586 nan 8.310 nan 0.000 0.504 90 G N 2.230 111.012 108.800 -0.030 0.000 2.184 90 G HA2 -0.233 3.717 3.960 -0.017 0.000 0.264 90 G HA3 -0.233 3.717 3.960 -0.017 0.000 0.264 90 G C -0.091 174.818 174.900 0.014 0.000 0.975 90 G CA 0.590 45.691 45.100 0.002 0.000 0.642 90 G HN 0.854 nan 8.290 nan 0.000 0.536 91 E N -0.438 119.778 120.200 0.026 0.000 2.239 91 E HA 0.759 5.099 4.350 -0.017 0.000 0.261 91 E C -0.043 176.603 176.600 0.076 0.000 1.016 91 E CA -0.678 55.747 56.400 0.042 0.000 0.882 91 E CB 1.177 30.897 29.700 0.034 0.000 1.190 91 E HN 0.226 nan 8.360 nan 0.000 0.415 92 K N 0.407 120.843 120.400 0.060 0.000 2.508 92 K HA 0.436 4.746 4.320 -0.017 0.000 0.260 92 K C -1.728 174.901 176.600 0.048 0.000 0.949 92 K CA -0.692 55.629 56.287 0.056 0.000 0.834 92 K CB 2.069 34.585 32.500 0.027 0.000 1.365 92 K HN 0.333 nan 8.250 nan 0.000 0.437 93 D N -0.356 120.069 120.400 0.042 0.000 2.654 93 D HA 0.462 5.092 4.640 -0.017 0.000 0.231 93 D C -1.669 174.624 176.300 -0.011 0.000 1.239 93 D CA -0.211 53.807 54.000 0.029 0.000 0.790 93 D CB 2.100 42.942 40.800 0.069 0.000 1.480 93 D HN 0.340 nan 8.370 nan 0.000 0.442 94 S N 0.323 116.002 115.700 -0.034 0.000 2.548 94 S HA 0.734 5.194 4.470 -0.017 0.000 0.286 94 S C -1.484 173.075 174.600 -0.069 0.000 1.098 94 S CA -0.722 57.428 58.200 -0.083 0.000 0.930 94 S CB 1.978 65.115 63.200 -0.105 0.000 1.070 94 S HN 0.384 nan 8.310 nan 0.000 0.480 95 V N 2.381 122.241 119.914 -0.090 0.000 2.709 95 V HA 0.749 4.859 4.120 -0.017 0.000 0.308 95 V C -0.969 175.110 176.094 -0.025 0.000 1.062 95 V CA 0.002 62.288 62.300 -0.023 0.000 0.901 95 V CB 2.139 34.005 31.823 0.071 0.000 1.003 95 V HN 0.935 nan 8.190 nan 0.000 0.425 96 T N 7.551 122.109 114.554 0.007 0.000 2.841 96 T HA 0.778 5.117 4.350 -0.017 0.000 0.283 96 T C -0.989 173.779 174.700 0.114 0.000 1.000 96 T CA -0.139 61.932 62.100 -0.048 0.000 0.977 96 T CB 1.115 69.923 68.868 -0.100 0.000 0.979 96 T HN 0.701 nan 8.240 nan 0.000 0.446 97 F N -0.511 119.454 119.950 0.025 0.000 2.613 97 F HA 0.698 5.220 4.527 -0.008 0.000 0.314 97 F C -0.848 174.981 175.800 0.049 0.000 1.075 97 F CA -1.466 56.561 58.000 0.046 0.000 0.945 97 F CB 0.784 39.831 39.000 0.078 0.000 1.310 97 F HN 0.211 nan 8.300 nan 0.000 0.467 98 D N 1.777 122.288 120.400 0.183 0.000 2.383 98 D HA 0.149 4.778 4.640 -0.017 0.000 0.252 98 D C 1.206 177.581 176.300 0.124 0.000 1.166 98 D CA -0.102 53.947 54.000 0.082 0.000 0.879 98 D CB 2.059 42.911 40.800 0.085 0.000 1.164 98 D HN 0.496 nan 8.370 nan 0.000 0.462 99 V N 2.272 122.193 119.914 0.012 0.000 2.867 99 V HA -0.211 3.899 4.120 -0.017 0.000 0.260 99 V C 2.183 178.314 176.094 0.062 0.000 1.099 99 V CA 1.977 64.294 62.300 0.027 0.000 1.122 99 V CB -0.590 31.216 31.823 -0.028 0.000 0.708 99 V HN 0.627 nan 8.190 nan 0.000 0.490 100 S N -0.903 114.834 115.700 0.063 0.000 2.607 100 S HA -0.081 4.379 4.470 -0.017 0.000 0.224 100 S C 1.691 176.333 174.600 0.070 0.000 0.969 100 S CA 0.650 58.884 58.200 0.057 0.000 0.927 100 S CB -0.250 62.978 63.200 0.046 0.000 0.772 100 S HN 0.547 nan 8.310 nan 0.000 0.533 101 K N 0.404 120.860 120.400 0.093 0.000 2.305 101 K HA 0.316 4.626 4.320 -0.017 0.000 0.199 101 K C 0.326 176.941 176.600 0.026 0.000 1.047 101 K CA 0.262 56.592 56.287 0.070 0.000 0.976 101 K CB -0.025 32.525 32.500 0.083 0.000 0.765 101 K HN 0.440 nan 8.250 nan 0.000 0.474 102 L N 1.528 122.748 121.223 -0.006 0.000 2.379 102 L HA 0.320 4.650 4.340 -0.017 0.000 0.269 102 L C -0.036 176.905 176.870 0.119 0.000 1.084 102 L CA -0.699 54.101 54.840 -0.068 0.000 0.802 102 L CB 1.127 43.063 42.059 -0.205 0.000 1.175 102 L HN -0.034 nan 8.230 nan 0.000 0.448 103 K N 1.259 121.829 120.400 0.283 0.000 2.385 103 K HA 0.442 4.752 4.320 -0.017 0.000 0.248 103 K C -0.911 175.806 176.600 0.195 0.000 0.955 103 K CA -1.002 55.404 56.287 0.199 0.000 0.816 103 K CB 2.242 34.842 32.500 0.167 0.000 1.250 103 K HN 0.375 nan 8.250 nan 0.000 0.434 104 E N 0.297 120.564 120.200 0.112 0.000 2.383 104 E HA 0.110 4.450 4.350 -0.017 0.000 0.264 104 E C 1.040 177.676 176.600 0.060 0.000 1.050 104 E CA 1.115 57.566 56.400 0.084 0.000 0.896 104 E CB 0.924 30.656 29.700 0.053 0.000 0.982 104 E HN 0.875 nan 8.360 nan 0.000 0.424 105 G N 3.082 111.908 108.800 0.043 0.000 2.396 105 G HA2 -0.343 3.607 3.960 -0.017 0.000 0.242 105 G HA3 -0.343 3.607 3.960 -0.017 0.000 0.242 105 G C 0.560 175.438 174.900 -0.036 0.000 1.069 105 G CA 0.791 45.895 45.100 0.007 0.000 0.633 105 G HN 0.508 nan 8.290 nan 0.000 0.517 106 E N 1.456 121.624 120.200 -0.054 0.000 2.408 106 E HA 0.518 4.858 4.350 -0.017 0.000 0.259 106 E C 0.370 176.758 176.600 -0.354 0.000 1.110 106 E CA 0.256 56.517 56.400 -0.232 0.000 0.929 106 E CB 0.217 29.729 29.700 -0.314 0.000 0.971 106 E HN 0.507 nan 8.360 nan 0.000 0.438 107 Q N 2.474 122.001 119.800 -0.456 0.000 2.368 107 Q HA 0.288 4.618 4.340 -0.017 0.000 0.263 107 Q C -1.192 174.529 176.000 -0.465 0.000 1.009 107 Q CA -0.538 55.065 55.803 -0.332 0.000 0.818 107 Q CB 1.040 29.675 28.738 -0.172 0.000 1.239 107 Q HN 0.496 nan 8.270 nan 0.000 0.464 108 Y N 1.231 121.545 120.300 0.024 0.000 2.488 108 Y HA 0.571 5.113 4.550 -0.014 0.000 0.325 108 Y C 0.247 176.170 175.900 0.038 0.000 1.204 108 Y CA -0.822 57.296 58.100 0.030 0.000 1.229 108 Y CB 1.180 39.661 38.460 0.035 0.000 1.274 108 Y HN 0.364 nan 8.280 nan 0.000 0.493 109 M N 2.715 122.442 119.600 0.211 0.000 2.433 109 M HA 0.324 4.794 4.480 -0.017 0.000 0.290 109 M C -1.357 175.046 176.300 0.171 0.000 1.173 109 M CA -0.845 54.533 55.300 0.130 0.000 0.905 109 M CB 1.985 34.641 32.600 0.094 0.000 1.692 109 M HN 0.639 nan 8.290 nan 0.000 0.462 110 F N 1.751 121.697 119.950 -0.006 0.000 2.507 110 F HA 0.985 5.503 4.527 -0.015 0.000 0.327 110 F C -1.097 174.630 175.800 -0.122 0.000 1.068 110 F CA -1.159 56.564 58.000 -0.462 0.000 0.965 110 F CB 1.187 39.768 39.000 -0.699 0.000 1.192 110 F HN 0.515 nan 8.300 nan 0.000 0.476 111 F N 0.108 120.041 119.950 -0.029 0.000 2.807 111 F HA 0.540 5.058 4.527 -0.015 0.000 0.316 111 F C -1.603 174.386 175.800 0.314 0.000 1.162 111 F CA -1.916 56.197 58.000 0.188 0.000 0.910 111 F CB 0.318 39.339 39.000 0.036 0.000 1.314 111 F HN 0.859 nan 8.300 nan 0.000 0.454 112 C N 1.473 121.119 119.300 0.576 0.000 2.341 112 C HA 0.697 5.147 4.460 -0.017 0.000 0.338 112 C C 1.228 176.476 174.990 0.429 0.000 1.257 112 C CA 0.626 59.915 59.018 0.451 0.000 1.883 112 C CB 0.720 28.670 27.740 0.350 0.000 2.334 112 C HN 1.049 nan 8.230 nan 0.000 0.524 113 T N 1.854 116.618 114.554 0.349 0.000 3.176 113 T HA 0.215 4.555 4.350 -0.017 0.000 0.263 113 T C 0.031 174.775 174.700 0.072 0.000 1.021 113 T CA -0.233 62.021 62.100 0.258 0.000 0.905 113 T CB -0.411 68.616 68.868 0.265 0.000 1.057 113 T HN 0.598 nan 8.240 nan 0.000 0.558 114 F N 3.614 123.498 119.950 -0.109 0.000 2.529 114 F HA 0.373 4.890 4.527 -0.017 0.000 0.365 114 F C -2.310 173.135 175.800 -0.591 0.000 1.102 114 F CA -2.459 55.221 58.000 -0.532 0.000 1.271 114 F CB 0.530 39.113 39.000 -0.695 0.000 1.120 114 F HN -0.042 nan 8.300 nan 0.000 0.579 115 P HA 0.051 nan 4.420 nan 0.000 0.255 115 P C 0.447 177.670 177.300 -0.129 0.000 1.161 115 P CA 1.895 64.665 63.100 -0.549 0.000 0.768 115 P CB 0.022 31.300 31.700 -0.704 0.000 0.746 116 G N 2.411 111.208 108.800 -0.005 0.000 2.199 116 G HA2 -0.333 3.617 3.960 -0.017 0.000 0.254 116 G HA3 -0.333 3.617 3.960 -0.017 0.000 0.254 116 G C 1.072 176.120 174.900 0.248 0.000 0.982 116 G CA 0.242 45.412 45.100 0.117 0.000 0.632 116 G HN 0.659 nan 8.290 nan 0.000 0.529 117 H N 0.823 119.947 119.070 0.090 0.000 2.436 117 H HA -0.005 4.541 4.556 -0.017 0.000 0.294 117 H C 2.947 178.305 175.328 0.050 0.000 1.048 117 H CA 1.279 57.379 56.048 0.086 0.000 1.353 117 H CB 0.117 29.976 29.762 0.162 0.000 1.414 117 H HN 0.641 nan 8.280 nan 0.000 0.536 118 S N 1.100 116.918 115.700 0.195 0.000 2.440 118 S HA -0.162 4.298 4.470 -0.017 0.000 0.238 118 S C 2.281 176.911 174.600 0.049 0.000 1.010 118 S CA 0.737 59.013 58.200 0.128 0.000 0.972 118 S CB -0.254 62.977 63.200 0.052 0.000 0.774 118 S HN 0.430 nan 8.310 nan 0.000 0.501 119 A N 1.267 124.107 122.820 0.034 0.000 1.969 119 A HA 0.233 4.543 4.320 -0.017 0.000 0.218 119 A C 2.207 179.789 177.584 -0.003 0.000 1.169 119 A CA 1.347 53.386 52.037 0.003 0.000 0.635 119 A CB -0.417 18.586 19.000 0.005 0.000 0.810 119 A HN 0.591 nan 8.150 nan 0.000 0.445 120 L N -2.127 119.093 121.223 -0.005 0.000 2.600 120 L HA 0.251 4.581 4.340 -0.017 0.000 0.213 120 L C 0.614 177.480 176.870 -0.007 0.000 1.045 120 L CA -0.008 54.818 54.840 -0.023 0.000 0.863 120 L CB -0.087 41.934 42.059 -0.062 0.000 1.189 120 L HN 0.234 nan 8.230 nan 0.000 0.484 121 M N 2.759 122.341 119.600 -0.029 0.000 2.923 121 M HA 0.251 4.721 4.480 -0.017 0.000 0.311 121 M C -0.555 175.933 176.300 0.313 0.000 1.376 121 M CA 0.334 55.631 55.300 -0.005 0.000 1.468 121 M CB -0.354 31.933 32.600 -0.521 0.000 1.151 121 M HN 0.102 nan 8.290 nan 0.000 0.517 122 K N 0.571 121.116 120.400 0.242 0.000 2.575 122 K HA 0.939 5.249 4.320 -0.017 0.000 0.279 122 K C -1.021 175.354 176.600 -0.374 0.000 0.969 122 K CA -1.000 55.286 56.287 -0.003 0.000 0.868 122 K CB 2.249 34.746 32.500 -0.006 0.000 1.457 122 K HN 0.458 nan 8.250 nan 0.000 0.426 123 G N 0.223 108.461 108.800 -0.937 0.000 2.506 123 G HA2 0.448 4.398 3.960 -0.017 0.000 0.292 123 G HA3 0.448 4.398 3.960 -0.017 0.000 0.292 123 G C -1.320 173.160 174.900 -0.699 0.000 1.425 123 G CA -0.448 44.099 45.100 -0.923 0.000 0.788 123 G HN 0.830 nan 8.290 nan 0.000 0.490 124 T N -1.256 113.195 114.554 -0.172 0.000 2.928 124 T HA 0.698 5.038 4.350 -0.017 0.000 0.284 124 T C -0.430 174.454 174.700 0.306 0.000 1.008 124 T CA -0.771 61.367 62.100 0.064 0.000 1.057 124 T CB 1.756 70.663 68.868 0.064 0.000 1.018 124 T HN 1.019 nan 8.240 nan 0.000 0.493 125 L N 3.482 124.893 121.223 0.314 0.000 2.376 125 L HA 0.683 5.013 4.340 -0.017 0.000 0.275 125 L C -0.552 176.474 176.870 0.259 0.000 0.987 125 L CA -0.202 54.829 54.840 0.318 0.000 0.828 125 L CB 1.371 43.643 42.059 0.354 0.000 1.249 125 L HN 1.212 nan 8.230 nan 0.000 0.409 126 T N 2.522 117.176 114.554 0.167 0.000 2.893 126 T HA 0.528 4.868 4.350 -0.017 0.000 0.293 126 T C -0.721 174.025 174.700 0.076 0.000 1.027 126 T CA -0.714 61.478 62.100 0.154 0.000 0.988 126 T CB 1.903 70.835 68.868 0.107 0.000 1.043 126 T HN 0.501 nan 8.240 nan 0.000 0.461 127 L N 2.826 124.106 121.223 0.095 0.000 2.278 127 L HA 0.667 4.997 4.340 -0.017 0.000 0.287 127 L C -0.213 176.674 176.870 0.029 0.000 1.072 127 L CA 0.411 55.270 54.840 0.032 0.000 0.819 127 L CB -0.083 42.015 42.059 0.064 0.000 1.176 127 L HN 0.825 nan 8.230 nan 0.000 0.435 128 K N 0.000 120.401 120.400 0.002 0.000 2.780 128 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 128 K CA 0.000 56.293 56.287 0.009 0.000 0.838 128 K CB 0.000 32.508 32.500 0.014 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543