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 2jq7_1_A DATA FIRST_RESID 8 DATA SEQUENCE QIKLQLPAGK ATPAPPVGPA LGQHGVNIME FCKRFNAETA DKAGMILPVV DATA SEQUENCE ITVYEDKSFT FIIKTPPASF LLKKAAGIEK GSSEPKRKIV GKVTRKQIEE DATA SEQUENCE IAKTKMPDLN ANSLEAAMKI IEGTAKSMGI EVVD 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.877 176.000 -0.205 0.000 1.003 8 Q CA 0.000 55.717 55.803 -0.143 0.000 1.022 8 Q CB 0.000 28.697 28.738 -0.068 0.000 1.108 9 I N 1.102 121.536 120.570 -0.226 0.000 2.608 9 I HA 0.577 4.743 4.170 -0.006 0.000 0.295 9 I C -1.882 174.146 176.117 -0.149 0.000 1.049 9 I CA -0.330 60.834 61.300 -0.226 0.000 1.063 9 I CB 2.184 39.984 38.000 -0.335 0.000 1.248 9 I HN 0.711 nan 8.210 nan 0.000 0.424 10 K N 7.084 127.418 120.400 -0.111 0.000 2.422 10 K HA 0.921 5.237 4.320 -0.006 0.000 0.251 10 K C -1.677 174.880 176.600 -0.073 0.000 0.933 10 K CA -0.737 55.506 56.287 -0.073 0.000 0.798 10 K CB 2.060 34.532 32.500 -0.048 0.000 1.238 10 K HN 0.475 nan 8.250 nan 0.000 0.428 11 L N -1.856 119.330 121.223 -0.062 0.000 2.963 11 L HA 0.473 4.810 4.340 -0.006 0.000 0.273 11 L C -1.481 175.356 176.870 -0.055 0.000 1.078 11 L CA -1.127 53.675 54.840 -0.063 0.000 0.970 11 L CB 1.617 43.626 42.059 -0.085 0.000 1.564 11 L HN 0.612 nan 8.230 nan 0.000 0.381 12 Q N 1.095 120.860 119.800 -0.059 0.000 2.347 12 Q HA 0.737 5.073 4.340 -0.006 0.000 0.265 12 Q C -1.591 174.379 176.000 -0.052 0.000 1.024 12 Q CA -0.342 55.427 55.803 -0.057 0.000 0.731 12 Q CB 2.352 31.043 28.738 -0.079 0.000 1.245 12 Q HN 0.476 nan 8.270 nan 0.000 0.472 13 L N 3.210 124.395 121.223 -0.064 0.000 2.330 13 L HA 0.610 4.947 4.340 -0.006 0.000 0.271 13 L C -2.300 174.651 176.870 0.134 0.000 1.013 13 L CA -2.457 52.344 54.840 -0.066 0.000 0.816 13 L CB 1.649 43.460 42.059 -0.412 0.000 1.287 13 L HN 0.319 nan 8.230 nan 0.000 0.435 14 P HA 0.138 nan 4.420 nan 0.000 0.282 14 P C -0.791 176.674 177.300 0.276 0.000 1.262 14 P CA -0.409 62.802 63.100 0.185 0.000 0.773 14 P CB 0.949 32.722 31.700 0.121 0.000 0.879 15 A N 3.573 126.499 122.820 0.177 0.000 2.505 15 A HA 0.439 4.756 4.320 -0.006 0.000 0.271 15 A C 1.509 179.067 177.584 -0.043 0.000 1.112 15 A CA 0.931 52.962 52.037 -0.010 0.000 0.781 15 A CB -1.514 17.456 19.000 -0.050 0.000 1.059 15 A HN 0.834 nan 8.150 nan 0.000 0.508 16 G N 2.028 110.765 108.800 -0.104 0.000 2.284 16 G HA2 -0.153 3.803 3.960 -0.006 0.000 0.201 16 G HA3 -0.153 3.803 3.960 -0.006 0.000 0.201 16 G C 0.025 174.925 174.900 0.000 0.000 0.998 16 G CA 0.114 45.175 45.100 -0.065 0.000 0.651 16 G HN 1.448 nan 8.290 nan 0.000 0.489 17 K N -0.820 119.624 120.400 0.073 0.000 2.578 17 K HA 0.837 5.154 4.320 -0.006 0.000 0.250 17 K C -0.692 175.978 176.600 0.116 0.000 0.955 17 K CA -0.269 56.063 56.287 0.074 0.000 0.825 17 K CB 2.402 34.935 32.500 0.055 0.000 1.151 17 K HN 1.262 nan 8.250 nan 0.000 0.432 18 A N 1.928 124.799 122.820 0.085 0.000 2.497 18 A HA 0.617 4.934 4.320 -0.006 0.000 0.280 18 A C -0.024 177.575 177.584 0.024 0.000 1.065 18 A CA -0.249 51.819 52.037 0.051 0.000 0.781 18 A CB 1.740 20.765 19.000 0.042 0.000 1.289 18 A HN 0.835 nan 8.150 nan 0.000 0.415 19 T N 1.036 115.604 114.554 0.024 0.000 3.384 19 T HA 0.156 4.502 4.350 -0.006 0.000 0.269 19 T C -2.295 172.416 174.700 0.019 0.000 0.852 19 T CA 0.550 62.664 62.100 0.023 0.000 0.813 19 T CB -1.080 67.799 68.868 0.019 0.000 1.220 19 T HN 0.515 nan 8.240 nan 0.000 0.742 20 P HA 0.444 nan 4.420 nan 0.000 0.264 20 P C 0.687 177.992 177.300 0.008 0.000 1.193 20 P CA 0.490 63.597 63.100 0.012 0.000 0.763 20 P CB 0.742 32.449 31.700 0.011 0.000 0.810 21 A N 6.388 129.212 122.820 0.006 0.000 1.873 21 A HA -0.069 4.247 4.320 -0.006 0.000 0.215 21 A C -0.358 177.223 177.584 -0.004 0.000 1.186 21 A CA 1.432 53.469 52.037 0.001 0.000 0.616 21 A CB -2.154 16.847 19.000 0.001 0.000 0.823 21 A HN 0.440 nan 8.150 nan 0.000 0.442 22 P HA -0.157 nan 4.420 nan 0.000 0.215 22 P C -1.343 175.952 177.300 -0.009 0.000 1.163 22 P CA 2.248 65.345 63.100 -0.005 0.000 0.894 22 P CB -0.844 30.855 31.700 -0.002 0.000 0.791 23 P HA -0.002 nan 4.420 nan 0.000 0.209 23 P C 1.823 179.109 177.300 -0.023 0.000 1.196 23 P CA 0.529 63.621 63.100 -0.013 0.000 0.906 23 P CB -0.704 30.992 31.700 -0.007 0.000 0.754 24 V N 0.066 119.968 119.914 -0.020 0.000 3.041 24 V HA 0.017 4.133 4.120 -0.006 0.000 0.260 24 V C 2.096 178.166 176.094 -0.040 0.000 1.105 24 V CA 2.049 64.331 62.300 -0.031 0.000 1.125 24 V CB -1.325 30.503 31.823 0.007 0.000 0.730 24 V HN 0.168 nan 8.190 nan 0.000 0.479 25 G N 0.883 109.668 108.800 -0.024 0.000 2.552 25 G HA2 -0.176 3.780 3.960 -0.006 0.000 0.216 25 G HA3 -0.176 3.780 3.960 -0.006 0.000 0.216 25 G C -0.209 174.666 174.900 -0.041 0.000 1.240 25 G CA 1.254 46.338 45.100 -0.025 0.000 0.796 25 G HN 0.562 nan 8.290 nan 0.000 0.568 26 P HA 0.088 nan 4.420 nan 0.000 0.215 26 P C 2.240 179.511 177.300 -0.047 0.000 1.157 26 P CA 1.852 64.927 63.100 -0.042 0.000 0.856 26 P CB -0.276 31.404 31.700 -0.034 0.000 0.786 27 A N -0.455 122.338 122.820 -0.044 0.000 1.915 27 A HA -0.221 4.095 4.320 -0.006 0.000 0.220 27 A C 2.038 179.609 177.584 -0.023 0.000 1.198 27 A CA 2.194 54.211 52.037 -0.034 0.000 0.647 27 A CB -1.699 17.268 19.000 -0.055 0.000 0.825 27 A HN 0.135 nan 8.150 nan 0.000 0.456 28 L N -1.232 119.928 121.223 -0.104 0.000 2.354 28 L HA 0.190 4.526 4.340 -0.006 0.000 0.212 28 L C 2.670 179.471 176.870 -0.115 0.000 1.091 28 L CA 1.174 55.910 54.840 -0.175 0.000 0.828 28 L CB -0.684 41.129 42.059 -0.409 0.000 0.973 28 L HN 0.369 nan 8.230 nan 0.000 0.461 29 G N -1.082 107.662 108.800 -0.094 0.000 2.448 29 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.219 29 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.219 29 G C 1.433 176.289 174.900 -0.072 0.000 1.127 29 G CA 0.209 45.266 45.100 -0.072 0.000 0.766 29 G HN 0.278 nan 8.290 nan 0.000 0.552 30 Q N 0.083 119.826 119.800 -0.096 0.000 2.515 30 Q HA 0.004 4.340 4.340 -0.006 0.000 0.212 30 Q C 0.837 176.636 176.000 -0.334 0.000 0.970 30 Q CA 0.574 56.261 55.803 -0.193 0.000 0.941 30 Q CB 0.033 28.635 28.738 -0.227 0.000 0.998 30 Q HN 0.638 nan 8.270 nan 0.000 0.518 31 H N -1.447 117.565 119.070 -0.096 0.000 2.581 31 H HA 0.214 4.767 4.556 -0.005 0.000 0.275 31 H C 0.764 176.041 175.328 -0.084 0.000 1.126 31 H CA 0.455 56.446 56.048 -0.094 0.000 1.097 31 H CB 1.025 30.710 29.762 -0.128 0.000 1.626 31 H HN 0.317 nan 8.280 nan 0.000 0.565 32 G N 1.498 110.297 108.800 -0.002 0.000 2.160 32 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.251 32 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.251 32 G C 0.271 175.181 174.900 0.017 0.000 1.008 32 G CA 0.391 45.495 45.100 0.008 0.000 0.724 32 G HN 0.207 nan 8.290 nan 0.000 0.514 33 V N 1.070 120.954 119.914 -0.050 0.000 2.508 33 V HA 0.254 4.370 4.120 -0.006 0.000 0.281 33 V C 0.920 176.999 176.094 -0.026 0.000 1.041 33 V CA -0.680 61.539 62.300 -0.136 0.000 1.016 33 V CB 1.508 33.044 31.823 -0.480 0.000 0.984 33 V HN 0.415 nan 8.190 nan 0.000 0.478 34 N N 4.703 123.534 118.700 0.219 0.000 2.406 34 N HA 0.139 4.875 4.740 -0.006 0.000 0.269 34 N C 1.042 176.673 175.510 0.201 0.000 1.210 34 N CA 0.158 53.348 53.050 0.232 0.000 0.966 34 N CB 0.378 39.048 38.487 0.306 0.000 1.293 34 N HN 0.628 nan 8.380 nan 0.000 0.491 35 I N 3.030 123.653 120.570 0.088 0.000 2.151 35 I HA -0.397 3.769 4.170 -0.006 0.000 0.243 35 I C 2.353 178.562 176.117 0.152 0.000 1.080 35 I CA 1.371 62.731 61.300 0.099 0.000 1.339 35 I CB -0.265 37.764 38.000 0.047 0.000 1.039 35 I HN 0.605 nan 8.210 nan 0.000 0.409 36 M N 0.040 119.712 119.600 0.119 0.000 2.213 36 M HA -0.136 4.340 4.480 -0.006 0.000 0.263 36 M C 1.801 178.173 176.300 0.121 0.000 1.062 36 M CA 1.801 57.158 55.300 0.096 0.000 1.105 36 M CB -0.280 32.361 32.600 0.067 0.000 1.385 36 M HN 0.008 nan 8.290 nan 0.000 0.417 37 E N 0.193 120.510 120.200 0.195 0.000 2.230 37 E HA -0.029 4.317 4.350 -0.006 0.000 0.192 37 E C 1.722 178.515 176.600 0.323 0.000 0.987 37 E CA 0.825 57.351 56.400 0.211 0.000 0.841 37 E CB -0.420 29.390 29.700 0.184 0.000 0.783 37 E HN 0.646 nan 8.360 nan 0.000 0.481 38 F N 1.640 121.747 119.950 0.261 0.000 2.163 38 F HA -0.194 4.326 4.527 -0.011 0.000 0.297 38 F C 2.468 178.271 175.800 0.005 0.000 1.094 38 F CA 1.392 59.465 58.000 0.120 0.000 1.290 38 F CB -0.579 38.293 39.000 -0.213 0.000 1.017 38 F HN 0.152 nan 8.300 nan 0.000 0.483 39 C N 1.031 120.280 119.300 -0.085 0.000 2.432 39 C HA -0.132 4.324 4.460 -0.006 0.000 0.277 39 C C 2.539 177.455 174.990 -0.125 0.000 1.249 39 C CA 1.154 60.079 59.018 -0.154 0.000 1.725 39 C CB -1.519 26.209 27.740 -0.020 0.000 2.028 39 C HN 0.448 nan 8.230 nan 0.000 0.477 40 K N 0.880 121.245 120.400 -0.059 0.000 2.057 40 K HA -0.176 4.140 4.320 -0.006 0.000 0.207 40 K C 2.404 178.947 176.600 -0.095 0.000 1.049 40 K CA 1.924 58.179 56.287 -0.053 0.000 0.931 40 K CB -0.369 32.123 32.500 -0.014 0.000 0.714 40 K HN 0.415 nan 8.250 nan 0.000 0.440 41 R N 1.041 121.469 120.500 -0.119 0.000 2.070 41 R HA -0.143 4.193 4.340 -0.006 0.000 0.233 41 R C 2.034 178.134 176.300 -0.333 0.000 1.137 41 R CA 1.430 57.428 56.100 -0.170 0.000 0.945 41 R CB -0.802 29.412 30.300 -0.144 0.000 0.845 41 R HN 0.177 nan 8.270 nan 0.000 0.430 42 F N 1.086 120.600 119.950 -0.727 0.000 2.134 42 F HA -0.083 4.443 4.527 -0.002 0.000 0.299 42 F C 1.493 177.113 175.800 -0.300 0.000 1.097 42 F CA 1.903 59.474 58.000 -0.716 0.000 1.264 42 F CB -0.371 38.054 39.000 -0.957 0.000 1.001 42 F HN 0.160 nan 8.300 nan 0.000 0.479 43 N N -0.293 118.230 118.700 -0.294 0.000 2.494 43 N HA -0.020 4.716 4.740 -0.006 0.000 0.182 43 N C 1.685 177.074 175.510 -0.202 0.000 1.076 43 N CA 0.475 53.368 53.050 -0.263 0.000 0.908 43 N CB -0.039 38.381 38.487 -0.112 0.000 0.967 43 N HN 0.384 nan 8.380 nan 0.000 0.449 44 A N 1.124 123.847 122.820 -0.162 0.000 1.887 44 A HA 0.006 4.323 4.320 -0.006 0.000 0.212 44 A C 2.010 179.553 177.584 -0.067 0.000 1.198 44 A CA 0.699 52.684 52.037 -0.087 0.000 0.628 44 A CB 0.087 19.061 19.000 -0.043 0.000 0.847 44 A HN 0.057 nan 8.150 nan 0.000 0.449 45 E N 0.318 120.494 120.200 -0.041 0.000 2.051 45 E HA -0.058 4.288 4.350 -0.006 0.000 0.189 45 E C 1.509 178.067 176.600 -0.071 0.000 0.979 45 E CA 1.630 58.041 56.400 0.019 0.000 0.803 45 E CB -0.966 28.866 29.700 0.221 0.000 0.761 45 E HN 0.537 nan 8.360 nan 0.000 0.451 46 T N 1.092 115.520 114.554 -0.210 0.000 3.361 46 T HA 0.242 4.589 4.350 -0.006 0.000 0.251 46 T C 1.500 176.060 174.700 -0.233 0.000 1.131 46 T CA 0.551 62.480 62.100 -0.285 0.000 1.001 46 T CB -0.003 68.488 68.868 -0.628 0.000 1.003 46 T HN 0.140 nan 8.240 nan 0.000 0.558 47 A N 1.563 124.284 122.820 -0.166 0.000 2.016 47 A HA -0.016 4.300 4.320 -0.006 0.000 0.217 47 A C 2.075 179.615 177.584 -0.075 0.000 1.162 47 A CA 0.901 52.869 52.037 -0.115 0.000 0.662 47 A CB -0.396 18.551 19.000 -0.088 0.000 0.812 47 A HN 0.381 nan 8.150 nan 0.000 0.450 48 D N -0.398 119.963 120.400 -0.065 0.000 2.264 48 D HA -0.034 4.603 4.640 -0.006 0.000 0.208 48 D C 1.029 177.307 176.300 -0.035 0.000 0.966 48 D CA 1.023 54.998 54.000 -0.041 0.000 0.864 48 D CB 0.048 40.829 40.800 -0.033 0.000 0.933 48 D HN 0.423 nan 8.370 nan 0.000 0.499 49 K N -0.278 120.094 120.400 -0.047 0.000 2.758 49 K HA 0.418 4.734 4.320 -0.006 0.000 0.208 49 K C -0.500 176.083 176.600 -0.030 0.000 1.091 49 K CA -0.390 55.879 56.287 -0.029 0.000 1.059 49 K CB 1.506 33.993 32.500 -0.021 0.000 0.801 49 K HN -0.046 nan 8.250 nan 0.000 0.470 50 A N 0.575 123.371 122.820 -0.040 0.000 2.567 50 A HA 0.360 4.676 4.320 -0.006 0.000 0.240 50 A C 1.318 178.901 177.584 -0.002 0.000 1.053 50 A CA 1.346 53.363 52.037 -0.033 0.000 0.755 50 A CB -0.319 18.660 19.000 -0.035 0.000 0.978 50 A HN 0.695 nan 8.150 nan 0.000 0.507 51 G N 1.111 109.921 108.800 0.016 0.000 2.218 51 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.216 51 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.216 51 G C 0.241 175.177 174.900 0.061 0.000 0.994 51 G CA 0.260 45.382 45.100 0.036 0.000 0.637 51 G HN 1.117 nan 8.290 nan 0.000 0.505 52 M N 2.196 121.831 119.600 0.058 0.000 2.318 52 M HA 0.670 5.147 4.480 -0.006 0.000 0.347 52 M C -0.423 175.930 176.300 0.089 0.000 1.175 52 M CA -0.935 54.415 55.300 0.082 0.000 1.075 52 M CB 0.757 33.393 32.600 0.060 0.000 1.614 52 M HN -0.015 nan 8.290 nan 0.000 0.456 53 I N 6.407 127.034 120.570 0.097 0.000 2.342 53 I HA 0.344 4.511 4.170 -0.006 0.000 0.291 53 I C -0.688 175.386 176.117 -0.071 0.000 1.010 53 I CA -0.524 60.792 61.300 0.027 0.000 1.308 53 I CB 0.247 38.249 38.000 0.004 0.000 1.400 53 I HN 0.622 nan 8.210 nan 0.000 0.488 54 L N 6.314 127.538 121.223 0.001 0.000 2.415 54 L HA 0.770 5.107 4.340 -0.006 0.000 0.256 54 L C -2.927 173.959 176.870 0.026 0.000 1.010 54 L CA -1.973 52.864 54.840 -0.004 0.000 0.826 54 L CB 1.374 43.471 42.059 0.063 0.000 1.405 54 L HN 0.178 nan 8.230 nan 0.000 0.410 55 P HA 0.419 nan 4.420 nan 0.000 0.280 55 P C -1.143 176.202 177.300 0.075 0.000 1.244 55 P CA -0.407 62.697 63.100 0.007 0.000 0.784 55 P CB 1.403 33.090 31.700 -0.022 0.000 0.913 56 V N 3.519 123.476 119.914 0.072 0.000 2.487 56 V HA 0.331 4.447 4.120 -0.006 0.000 0.298 56 V C -0.010 176.143 176.094 0.097 0.000 1.028 56 V CA -0.831 61.562 62.300 0.155 0.000 0.860 56 V CB 2.066 33.993 31.823 0.174 0.000 0.991 56 V HN 0.206 nan 8.190 nan 0.000 0.427 57 V N 6.139 126.122 119.914 0.115 0.000 2.311 57 V HA 0.473 4.589 4.120 -0.006 0.000 0.275 57 V C -0.311 175.841 176.094 0.097 0.000 1.022 57 V CA -0.234 62.101 62.300 0.058 0.000 0.830 57 V CB 0.988 32.831 31.823 0.034 0.000 1.012 57 V HN 0.714 nan 8.190 nan 0.000 0.452 58 I N 4.488 125.065 120.570 0.012 0.000 2.330 58 I HA 0.390 4.557 4.170 -0.006 0.000 0.289 58 I C 0.646 176.723 176.117 -0.067 0.000 1.001 58 I CA -0.064 61.227 61.300 -0.015 0.000 1.193 58 I CB 1.922 39.756 38.000 -0.277 0.000 1.345 58 I HN 0.659 nan 8.210 nan 0.000 0.461 59 T N 4.201 118.766 114.554 0.019 0.000 2.738 59 T HA 0.676 5.023 4.350 -0.006 0.000 0.298 59 T C -0.177 174.441 174.700 -0.135 0.000 0.962 59 T CA -0.724 61.379 62.100 0.006 0.000 0.972 59 T CB 0.488 69.437 68.868 0.134 0.000 0.928 59 T HN 0.201 nan 8.240 nan 0.000 0.474 60 V N 4.254 124.042 119.914 -0.209 0.000 2.547 60 V HA 0.634 4.750 4.120 -0.006 0.000 0.299 60 V C -0.617 175.338 176.094 -0.232 0.000 1.040 60 V CA -1.084 61.001 62.300 -0.358 0.000 0.913 60 V CB 0.336 32.029 31.823 -0.216 0.000 0.992 60 V HN 0.901 nan 8.190 nan 0.000 0.449 61 Y N 0.654 121.000 120.300 0.076 0.000 2.876 61 Y HA 0.529 5.076 4.550 -0.005 0.000 0.318 61 Y C 1.589 177.522 175.900 0.055 0.000 1.275 61 Y CA -1.157 56.975 58.100 0.054 0.000 1.144 61 Y CB 0.156 38.644 38.460 0.046 0.000 1.376 61 Y HN 0.537 nan 8.280 nan 0.000 0.589 62 E N 0.391 120.742 120.200 0.252 0.000 2.077 62 E HA -0.180 4.167 4.350 -0.006 0.000 0.193 62 E C -0.178 176.509 176.600 0.145 0.000 0.989 62 E CA 1.190 57.679 56.400 0.147 0.000 0.800 62 E CB -0.533 29.230 29.700 0.106 0.000 0.746 62 E HN 0.700 nan 8.360 nan 0.000 0.452 63 D N 1.333 121.862 120.400 0.216 0.000 2.382 63 D HA 0.006 4.643 4.640 -0.006 0.000 0.245 63 D C -0.336 176.057 176.300 0.156 0.000 1.120 63 D CA -0.179 53.931 54.000 0.184 0.000 0.890 63 D CB 0.873 41.804 40.800 0.218 0.000 1.201 63 D HN -0.244 nan 8.370 nan 0.000 0.433 64 K N 1.564 122.023 120.400 0.100 0.000 3.245 64 K HA 0.159 4.475 4.320 -0.006 0.000 0.285 64 K C -0.713 175.926 176.600 0.066 0.000 1.156 64 K CA -0.011 56.325 56.287 0.082 0.000 1.162 64 K CB -0.306 32.235 32.500 0.068 0.000 1.365 64 K HN 0.134 nan 8.250 nan 0.000 0.316 65 S N -0.027 115.698 115.700 0.041 0.000 2.632 65 S HA 0.817 5.283 4.470 -0.006 0.000 0.289 65 S C -0.806 173.642 174.600 -0.254 0.000 1.115 65 S CA -0.923 57.219 58.200 -0.096 0.000 0.889 65 S CB 1.257 64.504 63.200 0.078 0.000 1.116 65 S HN 0.293 nan 8.310 nan 0.000 0.486 66 F N -1.620 118.229 119.950 -0.169 0.000 2.779 66 F HA 0.851 5.378 4.527 -0.001 0.000 0.316 66 F C -0.975 174.852 175.800 0.046 0.000 1.164 66 F CA -0.896 56.927 58.000 -0.294 0.000 0.924 66 F CB 0.965 39.819 39.000 -0.243 0.000 1.348 66 F HN 0.453 nan 8.300 nan 0.000 0.467 67 T N 1.384 116.172 114.554 0.391 0.000 2.916 67 T HA 0.682 5.029 4.350 -0.006 0.000 0.305 67 T C -1.609 173.386 174.700 0.492 0.000 1.119 67 T CA -0.542 61.809 62.100 0.419 0.000 1.008 67 T CB 2.049 71.097 68.868 0.301 0.000 1.129 67 T HN 0.865 nan 8.240 nan 0.000 0.480 68 F N 0.868 120.978 119.950 0.268 0.000 2.563 68 F HA 0.908 5.428 4.527 -0.012 0.000 0.316 68 F C -1.755 174.149 175.800 0.174 0.000 1.076 68 F CA -1.948 56.197 58.000 0.241 0.000 0.921 68 F CB 0.845 40.071 39.000 0.376 0.000 1.209 68 F HN 0.475 nan 8.300 nan 0.000 0.462 69 I N 4.741 125.264 120.570 -0.078 0.000 2.509 69 I HA 0.455 4.621 4.170 -0.006 0.000 0.293 69 I C -0.709 175.358 176.117 -0.083 0.000 1.020 69 I CA -0.937 60.244 61.300 -0.197 0.000 1.088 69 I CB 2.166 40.126 38.000 -0.067 0.000 1.267 69 I HN 0.798 nan 8.210 nan 0.000 0.430 70 I N 5.753 126.248 120.570 -0.125 0.000 2.488 70 I HA 0.382 4.549 4.170 -0.006 0.000 0.299 70 I C -0.531 175.589 176.117 0.005 0.000 0.984 70 I CA -0.232 61.076 61.300 0.014 0.000 1.250 70 I CB 1.085 39.092 38.000 0.013 0.000 1.389 70 I HN 0.606 nan 8.210 nan 0.000 0.488 71 K N 4.051 124.470 120.400 0.031 0.000 2.443 71 K HA 0.448 4.764 4.320 -0.006 0.000 0.251 71 K C -0.803 175.801 176.600 0.007 0.000 0.972 71 K CA -0.574 55.719 56.287 0.009 0.000 0.833 71 K CB 1.997 34.500 32.500 0.005 0.000 1.317 71 K HN 0.739 nan 8.250 nan 0.000 0.441 72 T N 1.416 115.969 114.554 -0.001 0.000 2.856 72 T HA 0.192 4.538 4.350 -0.006 0.000 0.306 72 T C -2.291 172.399 174.700 -0.017 0.000 1.062 72 T CA -1.208 60.891 62.100 -0.002 0.000 1.083 72 T CB 0.272 69.141 68.868 0.002 0.000 0.984 72 T HN 0.396 nan 8.240 nan 0.000 0.542 73 P HA 0.187 nan 4.420 nan 0.000 0.267 73 P C -2.427 174.846 177.300 -0.045 0.000 1.200 73 P CA -1.276 61.790 63.100 -0.058 0.000 0.772 73 P CB -0.685 31.019 31.700 0.005 0.000 0.855 74 P HA 0.019 nan 4.420 nan 0.000 0.269 74 P C 0.657 177.993 177.300 0.060 0.000 1.215 74 P CA -0.048 63.030 63.100 -0.037 0.000 0.780 74 P CB 0.466 32.111 31.700 -0.091 0.000 0.898 75 A N 2.618 125.472 122.820 0.057 0.000 1.940 75 A HA -0.191 4.125 4.320 -0.006 0.000 0.219 75 A C 2.209 179.858 177.584 0.109 0.000 1.176 75 A CA 2.298 54.378 52.037 0.071 0.000 0.631 75 A CB -1.748 17.280 19.000 0.047 0.000 0.814 75 A HN 0.654 nan 8.150 nan 0.000 0.446 76 S N -0.673 115.108 115.700 0.136 0.000 2.383 76 S HA -0.181 4.285 4.470 -0.006 0.000 0.229 76 S C 1.644 176.384 174.600 0.232 0.000 1.030 76 S CA 1.557 59.858 58.200 0.169 0.000 1.002 76 S CB -0.666 62.651 63.200 0.196 0.000 0.829 76 S HN 0.398 nan 8.310 nan 0.000 0.467 77 F N 1.359 121.316 119.950 0.012 0.000 2.163 77 F HA 0.182 4.708 4.527 -0.001 0.000 0.297 77 F C 2.271 178.078 175.800 0.011 0.000 1.094 77 F CA -0.001 58.007 58.000 0.013 0.000 1.290 77 F CB -0.589 38.421 39.000 0.017 0.000 1.017 77 F HN 0.142 nan 8.300 nan 0.000 0.483 78 L N -0.411 120.929 121.223 0.196 0.000 2.017 78 L HA -0.206 4.131 4.340 -0.006 0.000 0.208 78 L C 2.376 179.281 176.870 0.058 0.000 1.073 78 L CA 1.633 56.536 54.840 0.105 0.000 0.745 78 L CB -1.259 40.849 42.059 0.083 0.000 0.894 78 L HN 0.186 nan 8.230 nan 0.000 0.432 79 L N -0.504 120.752 121.223 0.055 0.000 2.079 79 L HA -0.268 4.068 4.340 -0.006 0.000 0.210 79 L C 2.602 179.476 176.870 0.006 0.000 1.081 79 L CA 1.322 56.179 54.840 0.029 0.000 0.752 79 L CB -0.317 41.760 42.059 0.031 0.000 0.896 79 L HN 0.255 nan 8.230 nan 0.000 0.433 80 K N -0.419 119.974 120.400 -0.012 0.000 2.057 80 K HA -0.136 4.180 4.320 -0.006 0.000 0.206 80 K C 2.101 178.672 176.600 -0.048 0.000 1.050 80 K CA 0.962 57.216 56.287 -0.054 0.000 0.935 80 K CB 0.007 32.428 32.500 -0.132 0.000 0.715 80 K HN 0.099 nan 8.250 nan 0.000 0.439 81 K N 0.402 120.781 120.400 -0.035 0.000 2.217 81 K HA 0.003 4.319 4.320 -0.006 0.000 0.202 81 K C 2.039 178.635 176.600 -0.007 0.000 1.051 81 K CA 0.986 57.260 56.287 -0.022 0.000 0.952 81 K CB -0.078 32.421 32.500 -0.001 0.000 0.736 81 K HN 0.129 nan 8.250 nan 0.000 0.453 82 A N 1.412 124.233 122.820 0.001 0.000 1.872 82 A HA 0.020 4.337 4.320 -0.006 0.000 0.214 82 A C 2.367 179.951 177.584 -0.001 0.000 1.187 82 A CA 1.693 53.733 52.037 0.004 0.000 0.614 82 A CB -0.470 18.536 19.000 0.011 0.000 0.826 82 A HN 0.254 nan 8.150 nan 0.000 0.442 83 A N -1.684 121.132 122.820 -0.006 0.000 2.014 83 A HA 0.365 4.681 4.320 -0.006 0.000 0.218 83 A C 1.785 179.362 177.584 -0.012 0.000 1.163 83 A CA 1.527 53.559 52.037 -0.008 0.000 0.652 83 A CB -0.860 18.134 19.000 -0.010 0.000 0.808 83 A HN 1.989 nan 8.150 nan 0.000 0.449 84 G N -0.629 108.160 108.800 -0.017 0.000 2.207 84 G HA2 -0.117 3.839 3.960 -0.006 0.000 0.216 84 G HA3 -0.117 3.839 3.960 -0.006 0.000 0.216 84 G C -0.051 174.833 174.900 -0.027 0.000 1.053 84 G CA 0.088 45.177 45.100 -0.019 0.000 0.764 84 G HN 1.407 nan 8.290 nan 0.000 0.495 85 I N -4.042 116.506 120.570 -0.038 0.000 2.785 85 I HA 0.916 5.083 4.170 -0.006 0.000 0.302 85 I C 0.567 176.641 176.117 -0.072 0.000 1.069 85 I CA -1.319 59.953 61.300 -0.046 0.000 1.045 85 I CB 2.130 40.105 38.000 -0.041 0.000 1.236 85 I HN -0.065 nan 8.210 nan 0.000 0.429 86 E N 2.308 122.464 120.200 -0.073 0.000 2.340 86 E HA 0.204 4.550 4.350 -0.006 0.000 0.198 86 E C -0.017 176.514 176.600 -0.115 0.000 0.961 86 E CA 0.710 57.050 56.400 -0.101 0.000 0.905 86 E CB 0.530 30.186 29.700 -0.073 0.000 0.884 86 E HN 0.618 nan 8.360 nan 0.000 0.491 87 K N -0.623 119.730 120.400 -0.080 0.000 2.371 87 K HA 0.583 4.899 4.320 -0.006 0.000 0.251 87 K C 0.189 176.757 176.600 -0.053 0.000 0.934 87 K CA -0.599 55.648 56.287 -0.067 0.000 0.798 87 K CB 1.577 34.050 32.500 -0.044 0.000 1.204 87 K HN 0.090 nan 8.250 nan 0.000 0.427 88 G N 0.845 109.618 108.800 -0.045 0.000 2.570 88 G HA2 0.159 4.115 3.960 -0.006 0.000 0.276 88 G HA3 0.159 4.115 3.960 -0.006 0.000 0.276 88 G C -0.850 174.039 174.900 -0.018 0.000 1.346 88 G CA -0.707 44.377 45.100 -0.028 0.000 1.034 88 G HN 0.590 nan 8.290 nan 0.000 0.512 89 S N -0.880 114.813 115.700 -0.010 0.000 2.499 89 S HA 0.289 4.756 4.470 -0.006 0.000 0.279 89 S C 1.358 175.956 174.600 -0.003 0.000 1.219 89 S CA -0.148 58.048 58.200 -0.007 0.000 1.062 89 S CB 1.672 64.869 63.200 -0.005 0.000 0.978 89 S HN 0.666 nan 8.310 nan 0.000 0.489 90 S N 1.924 117.622 115.700 -0.003 0.000 2.359 90 S HA -0.127 4.339 4.470 -0.006 0.000 0.224 90 S C 0.214 174.815 174.600 0.001 0.000 1.035 90 S CA 1.261 59.461 58.200 -0.001 0.000 1.018 90 S CB -0.117 63.082 63.200 -0.001 0.000 0.876 90 S HN 0.759 nan 8.310 nan 0.000 0.448 91 E N 0.723 120.924 120.200 0.000 0.000 2.207 91 E HA 0.365 4.711 4.350 -0.006 0.000 0.250 91 E C -2.058 174.543 176.600 0.001 0.000 0.890 91 E CA -2.098 54.303 56.400 0.001 0.000 0.749 91 E CB 1.711 31.411 29.700 0.001 0.000 1.193 91 E HN 0.134 nan 8.360 nan 0.000 0.423 92 P HA -0.293 nan 4.420 nan 0.000 0.206 92 P C 0.553 177.854 177.300 0.002 0.000 1.142 92 P CA 1.597 64.698 63.100 0.003 0.000 0.946 92 P CB 0.152 31.855 31.700 0.005 0.000 0.777 93 K N -1.406 118.996 120.400 0.002 0.000 2.665 93 K HA 0.121 4.438 4.320 -0.006 0.000 0.214 93 K C 1.610 178.211 176.600 0.001 0.000 1.032 93 K CA 0.341 56.629 56.287 0.002 0.000 1.198 93 K CB 0.118 32.620 32.500 0.002 0.000 0.941 93 K HN -0.078 nan 8.250 nan 0.000 0.491 94 R N 0.611 121.111 120.500 0.001 0.000 2.215 94 R HA 0.220 4.556 4.340 -0.006 0.000 0.190 94 R C -0.257 176.043 176.300 -0.000 0.000 0.968 94 R CA 0.433 56.534 56.100 0.000 0.000 1.122 94 R CB 0.710 31.010 30.300 0.000 0.000 1.151 94 R HN -0.007 nan 8.270 nan 0.000 0.582 95 K N 1.678 122.078 120.400 -0.001 0.000 2.507 95 K HA 0.298 4.614 4.320 -0.006 0.000 0.253 95 K C -0.654 175.944 176.600 -0.003 0.000 0.969 95 K CA -0.402 55.884 56.287 -0.002 0.000 0.908 95 K CB 1.871 34.370 32.500 -0.003 0.000 1.127 95 K HN 0.146 nan 8.250 nan 0.000 0.437 96 I N 3.701 124.270 120.570 -0.002 0.000 2.471 96 I HA -0.003 4.163 4.170 -0.006 0.000 0.286 96 I C 0.363 176.477 176.117 -0.004 0.000 1.079 96 I CA 0.014 61.312 61.300 -0.003 0.000 1.398 96 I CB 0.752 38.751 38.000 -0.002 0.000 1.403 96 I HN 0.300 nan 8.210 nan 0.000 0.530 97 V N 6.865 126.776 119.914 -0.006 0.000 2.854 97 V HA 0.385 4.502 4.120 -0.006 0.000 0.236 97 V C 0.958 177.047 176.094 -0.008 0.000 1.157 97 V CA 0.649 62.944 62.300 -0.008 0.000 1.187 97 V CB 0.152 31.968 31.823 -0.012 0.000 0.949 97 V HN 0.842 nan 8.190 nan 0.000 0.488 98 G N 0.426 109.222 108.800 -0.008 0.000 2.714 98 G HA2 0.707 4.663 3.960 -0.006 0.000 0.292 98 G HA3 0.707 4.663 3.960 -0.006 0.000 0.292 98 G C -1.365 173.532 174.900 -0.004 0.000 1.308 98 G CA -0.655 44.440 45.100 -0.007 0.000 0.964 98 G HN 0.396 nan 8.290 nan 0.000 0.484 99 K N -1.270 119.128 120.400 -0.003 0.000 2.502 99 K HA 0.778 5.095 4.320 -0.006 0.000 0.257 99 K C -1.702 174.898 176.600 0.000 0.000 0.938 99 K CA -0.880 55.406 56.287 -0.001 0.000 0.819 99 K CB 2.658 35.158 32.500 -0.001 0.000 1.333 99 K HN 0.335 nan 8.250 nan 0.000 0.434 100 V N 0.755 120.670 119.914 0.002 0.000 2.823 100 V HA 0.443 4.560 4.120 -0.006 0.000 0.312 100 V C -0.504 175.592 176.094 0.003 0.000 1.072 100 V CA -0.751 61.550 62.300 0.003 0.000 0.937 100 V CB 2.103 33.929 31.823 0.005 0.000 1.013 100 V HN 0.963 nan 8.190 nan 0.000 0.430 101 T N 1.688 116.244 114.554 0.004 0.000 2.934 101 T HA 0.358 4.704 4.350 -0.006 0.000 0.283 101 T C 1.013 175.715 174.700 0.004 0.000 1.005 101 T CA -0.324 61.778 62.100 0.004 0.000 1.041 101 T CB 1.382 70.252 68.868 0.003 0.000 1.042 101 T HN 0.729 nan 8.240 nan 0.000 0.505 102 R N 2.135 122.638 120.500 0.004 0.000 2.112 102 R HA -0.080 4.256 4.340 -0.006 0.000 0.242 102 R C 2.091 178.394 176.300 0.005 0.000 1.137 102 R CA 2.075 58.177 56.100 0.004 0.000 0.944 102 R CB -0.315 29.987 30.300 0.004 0.000 0.857 102 R HN 0.579 nan 8.270 nan 0.000 0.435 103 K N 0.069 120.472 120.400 0.004 0.000 2.209 103 K HA -0.197 4.119 4.320 -0.006 0.000 0.204 103 K C 2.069 178.672 176.600 0.006 0.000 1.048 103 K CA 1.555 57.845 56.287 0.005 0.000 0.940 103 K CB -0.098 32.404 32.500 0.004 0.000 0.729 103 K HN 0.486 nan 8.250 nan 0.000 0.451 104 Q N 0.882 120.685 119.800 0.006 0.000 2.137 104 Q HA -0.016 4.320 4.340 -0.006 0.000 0.198 104 Q C 2.052 178.058 176.000 0.009 0.000 0.960 104 Q CA 0.592 56.399 55.803 0.007 0.000 0.847 104 Q CB 0.101 28.843 28.738 0.007 0.000 0.915 104 Q HN 0.245 nan 8.270 nan 0.000 0.448 105 I N 0.780 121.355 120.570 0.008 0.000 2.286 105 I HA -0.268 3.898 4.170 -0.006 0.000 0.248 105 I C 1.893 178.016 176.117 0.010 0.000 1.115 105 I CA 1.337 62.642 61.300 0.010 0.000 1.392 105 I CB -0.240 37.765 38.000 0.008 0.000 1.065 105 I HN 0.262 nan 8.210 nan 0.000 0.418 106 E N 0.530 120.735 120.200 0.008 0.000 2.072 106 E HA -0.255 4.092 4.350 -0.006 0.000 0.191 106 E C 2.030 178.635 176.600 0.008 0.000 0.985 106 E CA 1.061 57.465 56.400 0.008 0.000 0.801 106 E CB -0.045 29.658 29.700 0.006 0.000 0.750 106 E HN 0.325 nan 8.360 nan 0.000 0.452 107 E N 1.191 121.396 120.200 0.009 0.000 2.058 107 E HA -0.165 4.181 4.350 -0.006 0.000 0.194 107 E C 1.872 178.479 176.600 0.012 0.000 0.997 107 E CA 0.847 57.253 56.400 0.010 0.000 0.801 107 E CB -0.161 29.545 29.700 0.010 0.000 0.746 107 E HN 0.276 nan 8.360 nan 0.000 0.450 108 I N -0.643 119.936 120.570 0.014 0.000 2.353 108 I HA -0.177 3.989 4.170 -0.006 0.000 0.248 108 I C 1.925 178.052 176.117 0.016 0.000 1.119 108 I CA 1.192 62.503 61.300 0.018 0.000 1.417 108 I CB -0.125 37.888 38.000 0.022 0.000 1.078 108 I HN 0.177 nan 8.210 nan 0.000 0.421 109 A N 0.916 123.745 122.820 0.014 0.000 1.930 109 A HA -0.228 4.088 4.320 -0.006 0.000 0.217 109 A C 2.237 179.828 177.584 0.010 0.000 1.175 109 A CA 1.703 53.747 52.037 0.012 0.000 0.627 109 A CB -0.435 18.571 19.000 0.010 0.000 0.815 109 A HN 0.409 nan 8.150 nan 0.000 0.443 110 K N -0.757 119.648 120.400 0.009 0.000 2.148 110 K HA -0.055 4.261 4.320 -0.006 0.000 0.204 110 K C 1.963 178.568 176.600 0.008 0.000 1.050 110 K CA 1.695 57.987 56.287 0.008 0.000 0.942 110 K CB -0.226 32.279 32.500 0.007 0.000 0.724 110 K HN 0.490 nan 8.250 nan 0.000 0.446 111 T N 0.856 115.417 114.554 0.011 0.000 2.857 111 T HA -0.033 4.314 4.350 -0.006 0.000 0.266 111 T C 1.252 175.959 174.700 0.011 0.000 1.048 111 T CA 1.031 63.137 62.100 0.011 0.000 1.139 111 T CB 0.070 68.947 68.868 0.015 0.000 0.874 111 T HN 0.117 nan 8.240 nan 0.000 0.455 112 K N 0.233 120.641 120.400 0.012 0.000 2.437 112 K HA 0.311 4.627 4.320 -0.006 0.000 0.205 112 K C 1.420 178.025 176.600 0.008 0.000 1.026 112 K CA -0.229 56.064 56.287 0.011 0.000 1.153 112 K CB 0.122 32.631 32.500 0.015 0.000 0.863 112 K HN 0.149 nan 8.250 nan 0.000 0.502 113 M N 2.500 122.104 119.600 0.007 0.000 2.099 113 M HA -0.039 4.437 4.480 -0.006 0.000 0.262 113 M C -1.287 175.015 176.300 0.004 0.000 1.067 113 M CA 1.330 56.633 55.300 0.006 0.000 1.124 113 M CB -0.648 31.956 32.600 0.005 0.000 1.353 113 M HN -0.111 nan 8.290 nan 0.000 0.410 114 P HA -0.120 nan 4.420 nan 0.000 0.228 114 P C -0.098 177.202 177.300 0.000 0.000 1.151 114 P CA 1.520 64.620 63.100 0.001 0.000 0.770 114 P CB -0.479 31.221 31.700 0.000 0.000 0.786 115 D N -2.258 118.143 120.400 0.001 0.000 2.503 115 D HA 0.069 4.706 4.640 -0.006 0.000 0.218 115 D C 0.222 176.523 176.300 0.002 0.000 1.183 115 D CA -0.354 53.647 54.000 0.000 0.000 0.827 115 D CB 0.007 40.806 40.800 -0.000 0.000 1.034 115 D HN 0.026 nan 8.370 nan 0.000 0.510 116 L N 1.475 122.700 121.223 0.003 0.000 2.379 116 L HA 0.302 4.639 4.340 -0.006 0.000 0.269 116 L C 1.010 177.882 176.870 0.003 0.000 1.084 116 L CA -0.182 54.660 54.840 0.004 0.000 0.802 116 L CB 1.286 43.348 42.059 0.005 0.000 1.175 116 L HN -0.181 nan 8.230 nan 0.000 0.448 117 N N 0.837 119.539 118.700 0.003 0.000 2.322 117 N HA 0.259 4.995 4.740 -0.006 0.000 0.194 117 N C -0.155 175.357 175.510 0.003 0.000 1.126 117 N CA 0.196 53.247 53.050 0.002 0.000 0.845 117 N CB 0.304 38.792 38.487 0.002 0.000 0.976 117 N HN 0.720 nan 8.380 nan 0.000 0.475 118 A N -0.289 122.533 122.820 0.003 0.000 2.322 118 A HA 0.193 4.510 4.320 -0.006 0.000 0.269 118 A C 1.009 178.595 177.584 0.003 0.000 1.094 118 A CA -0.474 51.565 52.037 0.003 0.000 0.807 118 A CB 0.414 19.417 19.000 0.004 0.000 1.047 118 A HN 0.376 nan 8.150 nan 0.000 0.487 119 N N -0.323 118.378 118.700 0.003 0.000 2.511 119 N HA -0.003 4.733 4.740 -0.006 0.000 0.190 119 N C 0.340 175.851 175.510 0.002 0.000 1.037 119 N CA 1.092 54.143 53.050 0.002 0.000 0.895 119 N CB 0.249 38.737 38.487 0.002 0.000 1.149 119 N HN 0.688 nan 8.380 nan 0.000 0.437 120 S N 0.921 116.622 115.700 0.003 0.000 2.654 120 S HA 0.244 4.710 4.470 -0.006 0.000 0.283 120 S C 1.177 175.779 174.600 0.003 0.000 1.180 120 S CA -0.653 57.548 58.200 0.003 0.000 1.021 120 S CB 2.029 65.231 63.200 0.003 0.000 1.018 120 S HN 0.177 nan 8.310 nan 0.000 0.532 121 L N 1.129 122.354 121.223 0.003 0.000 2.093 121 L HA -0.017 4.320 4.340 -0.006 0.000 0.208 121 L C 2.415 179.287 176.870 0.004 0.000 1.085 121 L CA 1.807 56.649 54.840 0.004 0.000 0.755 121 L CB -0.684 41.377 42.059 0.004 0.000 0.904 121 L HN 0.974 nan 8.230 nan 0.000 0.435 122 E N -0.615 119.588 120.200 0.004 0.000 2.118 122 E HA -0.249 4.097 4.350 -0.006 0.000 0.195 122 E C 2.040 178.643 176.600 0.004 0.000 0.992 122 E CA 1.124 57.526 56.400 0.004 0.000 0.804 122 E CB -0.124 29.578 29.700 0.003 0.000 0.741 122 E HN 0.618 nan 8.360 nan 0.000 0.458 123 A N 0.739 123.561 122.820 0.004 0.000 1.968 123 A HA 0.043 4.360 4.320 -0.006 0.000 0.217 123 A C 2.283 179.870 177.584 0.005 0.000 1.169 123 A CA 1.343 53.383 52.037 0.005 0.000 0.638 123 A CB -0.422 18.581 19.000 0.004 0.000 0.812 123 A HN 0.390 nan 8.150 nan 0.000 0.446 124 A N -0.667 122.157 122.820 0.006 0.000 1.968 124 A HA -0.001 4.315 4.320 -0.006 0.000 0.217 124 A C 2.196 179.784 177.584 0.008 0.000 1.169 124 A CA 1.531 53.572 52.037 0.007 0.000 0.638 124 A CB -0.464 18.540 19.000 0.006 0.000 0.812 124 A HN 0.585 nan 8.150 nan 0.000 0.446 125 M N 0.517 120.121 119.600 0.007 0.000 2.132 125 M HA -0.173 4.303 4.480 -0.006 0.000 0.263 125 M C 2.152 178.457 176.300 0.008 0.000 1.065 125 M CA 2.325 57.629 55.300 0.007 0.000 1.122 125 M CB -0.262 32.342 32.600 0.006 0.000 1.365 125 M HN 0.533 nan 8.290 nan 0.000 0.411 126 K N 0.155 120.559 120.400 0.007 0.000 2.057 126 K HA -0.165 4.152 4.320 -0.006 0.000 0.206 126 K C 2.050 178.654 176.600 0.008 0.000 1.050 126 K CA 1.584 57.875 56.287 0.007 0.000 0.935 126 K CB -0.992 31.512 32.500 0.006 0.000 0.715 126 K HN 0.388 nan 8.250 nan 0.000 0.439 127 I N 1.740 122.315 120.570 0.008 0.000 2.264 127 I HA -0.236 3.930 4.170 -0.006 0.000 0.248 127 I C 1.908 178.032 176.117 0.012 0.000 1.111 127 I CA 1.440 62.746 61.300 0.010 0.000 1.382 127 I CB -0.255 37.750 38.000 0.009 0.000 1.060 127 I HN 0.225 nan 8.210 nan 0.000 0.418 128 I N 1.173 121.750 120.570 0.013 0.000 2.252 128 I HA -0.251 3.916 4.170 -0.006 0.000 0.245 128 I C 2.467 178.592 176.117 0.014 0.000 1.102 128 I CA 1.316 62.625 61.300 0.015 0.000 1.385 128 I CB -1.431 36.578 38.000 0.015 0.000 1.064 128 I HN 0.304 nan 8.210 nan 0.000 0.414 129 E N 0.775 120.982 120.200 0.011 0.000 2.118 129 E HA -0.172 4.174 4.350 -0.006 0.000 0.195 129 E C 2.300 178.906 176.600 0.010 0.000 0.992 129 E CA 1.183 57.589 56.400 0.010 0.000 0.804 129 E CB -0.344 29.360 29.700 0.008 0.000 0.741 129 E HN 0.584 nan 8.360 nan 0.000 0.458 130 G N 1.283 110.089 108.800 0.010 0.000 2.459 130 G HA2 -0.321 3.636 3.960 -0.006 0.000 0.217 130 G HA3 -0.321 3.636 3.960 -0.006 0.000 0.217 130 G C 1.751 176.658 174.900 0.012 0.000 1.183 130 G CA 1.649 46.755 45.100 0.010 0.000 0.776 130 G HN 0.306 nan 8.290 nan 0.000 0.552 131 T N 1.096 115.659 114.554 0.015 0.000 2.788 131 T HA 0.102 4.448 4.350 -0.006 0.000 0.268 131 T C 2.662 177.372 174.700 0.018 0.000 1.044 131 T CA 1.577 63.689 62.100 0.019 0.000 1.139 131 T CB -0.421 68.463 68.868 0.026 0.000 0.867 131 T HN 0.377 nan 8.240 nan 0.000 0.454 132 A N 3.344 126.173 122.820 0.015 0.000 1.865 132 A HA -0.191 4.125 4.320 -0.006 0.000 0.217 132 A C 2.332 179.921 177.584 0.009 0.000 1.191 132 A CA 2.170 54.214 52.037 0.012 0.000 0.623 132 A CB -0.683 18.323 19.000 0.011 0.000 0.826 132 A HN 0.754 nan 8.150 nan 0.000 0.444 133 K N -0.714 119.691 120.400 0.008 0.000 2.211 133 K HA 0.018 4.335 4.320 -0.006 0.000 0.203 133 K C 1.439 178.043 176.600 0.007 0.000 1.050 133 K CA 1.751 58.042 56.287 0.007 0.000 0.945 133 K CB -0.280 32.224 32.500 0.006 0.000 0.732 133 K HN 0.237 nan 8.250 nan 0.000 0.451 134 S N 0.126 115.831 115.700 0.009 0.000 2.593 134 S HA 0.151 4.618 4.470 -0.006 0.000 0.217 134 S C 1.249 175.855 174.600 0.011 0.000 0.966 134 S CA 0.249 58.455 58.200 0.010 0.000 0.914 134 S CB 0.021 63.228 63.200 0.012 0.000 0.776 134 S HN 0.352 nan 8.310 nan 0.000 0.523 135 M N 0.473 120.080 119.600 0.010 0.000 2.308 135 M HA 0.297 4.773 4.480 -0.006 0.000 0.269 135 M C 0.795 177.097 176.300 0.003 0.000 1.040 135 M CA 0.371 55.676 55.300 0.009 0.000 1.024 135 M CB 0.802 33.410 32.600 0.012 0.000 1.465 135 M HN 0.333 nan 8.290 nan 0.000 0.517 136 G N 1.871 110.673 108.800 0.003 0.000 2.164 136 G HA2 -0.114 3.843 3.960 -0.006 0.000 0.212 136 G HA3 -0.114 3.843 3.960 -0.006 0.000 0.212 136 G C -0.548 174.351 174.900 -0.001 0.000 1.031 136 G CA -0.317 44.783 45.100 0.000 0.000 0.730 136 G HN 0.344 nan 8.290 nan 0.000 0.501 137 I N 0.912 121.483 120.570 0.001 0.000 2.382 137 I HA 0.375 4.541 4.170 -0.006 0.000 0.286 137 I C 0.450 176.568 176.117 0.002 0.000 1.002 137 I CA -1.351 59.949 61.300 0.001 0.000 1.135 137 I CB 1.469 39.470 38.000 0.002 0.000 1.288 137 I HN 0.380 nan 8.210 nan 0.000 0.448 138 E N 5.270 125.471 120.200 0.001 0.000 2.316 138 E HA 0.248 4.594 4.350 -0.006 0.000 0.275 138 E C -0.968 175.633 176.600 0.002 0.000 1.029 138 E CA -0.331 56.070 56.400 0.001 0.000 0.871 138 E CB 1.886 31.587 29.700 0.001 0.000 1.022 138 E HN 0.428 nan 8.360 nan 0.000 0.418 139 V N 6.399 126.315 119.914 0.003 0.000 2.406 139 V HA 0.360 4.477 4.120 -0.006 0.000 0.272 139 V C -0.538 175.557 176.094 0.003 0.000 1.043 139 V CA -0.356 61.946 62.300 0.003 0.000 0.915 139 V CB 0.968 32.793 31.823 0.004 0.000 0.988 139 V HN 0.496 nan 8.190 nan 0.000 0.466 140 V N 4.264 124.180 119.914 0.003 0.000 2.555 140 V HA 0.657 4.774 4.120 -0.006 0.000 0.302 140 V C -0.112 175.984 176.094 0.002 0.000 1.038 140 V CA -0.683 61.618 62.300 0.002 0.000 0.887 140 V CB 1.594 33.418 31.823 0.002 0.000 0.991 140 V HN 0.862 nan 8.190 nan 0.000 0.434 141 D N 0.000 120.401 120.400 0.002 0.000 6.856 141 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 141 D CA 0.000 54.001 54.000 0.002 0.000 0.868 141 D CB 0.000 40.801 40.800 0.002 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683