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 2qie_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKQFEIVIEP IQTEQYREFT INEYQGAVVV FTGHVREWTK GVKTEYLEYE DATA SEQUENCE AYIPMAEKKL AQIGDEINEK WPGTITSIVH RIGPLQISDI AVLIAVSSPH DATA SEQUENCE RKDAYRANEY AIERIKEIVP IWKKEIXXXX XKWQGH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.239 176.300 -0.102 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.125 0.000 0.988 1 M CB 0.000 32.453 32.600 -0.246 0.000 1.302 2 K N 2.617 122.968 120.400 -0.082 0.000 2.098 2 K HA 0.328 4.649 4.320 0.001 0.000 0.258 2 K C 0.430 176.872 176.600 -0.263 0.000 0.973 2 K CA -0.703 55.517 56.287 -0.113 0.000 0.898 2 K CB 1.698 34.178 32.500 -0.034 0.000 1.057 2 K HN 0.747 nan 8.250 nan 0.000 0.447 3 Q N 1.205 120.735 119.800 -0.451 0.000 2.096 3 Q HA -0.094 4.246 4.340 0.001 0.000 0.204 3 Q C -0.656 174.809 176.000 -0.892 0.000 0.982 3 Q CA 1.579 56.842 55.803 -0.901 0.000 0.850 3 Q CB 0.161 28.377 28.738 -0.871 0.000 0.901 3 Q HN 0.481 nan 8.270 nan 0.000 0.422 4 F N 0.191 120.083 119.950 -0.097 0.000 2.496 4 F HA 0.461 4.988 4.527 0.001 0.000 0.341 4 F C -0.648 175.121 175.800 -0.050 0.000 1.134 4 F CA -0.840 57.120 58.000 -0.066 0.000 0.968 4 F CB 1.880 40.852 39.000 -0.046 0.000 1.205 4 F HN -0.091 nan 8.300 nan 0.000 0.436 5 E N 3.716 123.977 120.200 0.102 0.000 2.321 5 E HA 0.511 4.862 4.350 0.001 0.000 0.278 5 E C -1.598 175.024 176.600 0.037 0.000 0.902 5 E CA -0.635 55.796 56.400 0.052 0.000 0.758 5 E CB 2.056 31.784 29.700 0.046 0.000 1.213 5 E HN 0.403 nan 8.360 nan 0.000 0.426 6 I N 4.457 125.044 120.570 0.028 0.000 2.412 6 I HA 0.420 4.591 4.170 0.001 0.000 0.296 6 I C 0.134 176.272 176.117 0.035 0.000 0.987 6 I CA -0.750 60.565 61.300 0.024 0.000 1.180 6 I CB 1.153 39.153 38.000 0.000 0.000 1.340 6 I HN 0.416 nan 8.210 nan 0.000 0.455 7 V N 4.068 124.008 119.914 0.042 0.000 3.160 7 V HA 0.600 4.720 4.120 0.001 0.000 0.310 7 V C 0.035 176.160 176.094 0.051 0.000 1.181 7 V CA -0.572 61.754 62.300 0.044 0.000 1.047 7 V CB 2.648 34.496 31.823 0.042 0.000 1.068 7 V HN 0.636 nan 8.190 nan 0.000 0.441 8 I N -1.204 119.395 120.570 0.048 0.000 3.883 8 I HA 0.318 4.489 4.170 0.001 0.000 0.305 8 I C 0.958 177.099 176.117 0.041 0.000 1.247 8 I CA 0.165 61.497 61.300 0.054 0.000 1.350 8 I CB 0.415 38.447 38.000 0.054 0.000 1.194 8 I HN 0.721 nan 8.210 nan 0.000 0.441 9 E N 3.121 123.340 120.200 0.033 0.000 2.390 9 E HA 0.160 4.510 4.350 0.001 0.000 0.261 9 E C -2.223 174.390 176.600 0.021 0.000 1.076 9 E CA -1.986 54.429 56.400 0.025 0.000 0.905 9 E CB 0.270 29.984 29.700 0.022 0.000 0.984 9 E HN -0.042 nan 8.360 nan 0.000 0.427 10 P HA 0.010 nan 4.420 nan 0.000 0.265 10 P C -0.374 176.935 177.300 0.014 0.000 1.193 10 P CA 0.367 63.471 63.100 0.006 0.000 0.765 10 P CB 0.330 32.033 31.700 0.005 0.000 0.823 11 I N 3.098 123.669 120.570 0.001 0.000 2.517 11 I HA -0.001 4.170 4.170 0.001 0.000 0.285 11 I C 1.209 177.361 176.117 0.059 0.000 1.106 11 I CA 0.309 61.630 61.300 0.035 0.000 1.402 11 I CB -0.130 37.849 38.000 -0.034 0.000 1.399 11 I HN 0.172 nan 8.210 nan 0.000 0.535 12 Q N 4.857 124.716 119.800 0.098 0.000 2.279 12 Q HA 0.161 4.501 4.340 0.001 0.000 0.256 12 Q C 1.053 177.137 176.000 0.140 0.000 0.937 12 Q CA -0.272 55.574 55.803 0.072 0.000 0.933 12 Q CB 1.623 30.374 28.738 0.020 0.000 1.189 12 Q HN 0.797 nan 8.270 nan 0.000 0.417 13 T N -0.883 113.739 114.554 0.114 0.000 2.866 13 T HA -0.062 4.289 4.350 0.001 0.000 0.250 13 T C 1.321 176.114 174.700 0.154 0.000 1.033 13 T CA 0.483 62.688 62.100 0.173 0.000 1.145 13 T CB -0.060 68.858 68.868 0.084 0.000 0.866 13 T HN 0.579 nan 8.240 nan 0.000 0.434 14 E N 1.731 121.967 120.200 0.061 0.000 2.136 14 E HA -0.355 3.995 4.350 0.001 0.000 0.208 14 E C 2.509 179.112 176.600 0.004 0.000 1.035 14 E CA 2.161 58.579 56.400 0.030 0.000 0.838 14 E CB -0.320 29.382 29.700 0.004 0.000 0.748 14 E HN 0.868 nan 8.360 nan 0.000 0.459 15 Q N -0.296 119.454 119.800 -0.084 0.000 2.152 15 Q HA -0.239 4.102 4.340 0.001 0.000 0.206 15 Q C 1.792 177.689 176.000 -0.172 0.000 0.985 15 Q CA 1.866 57.559 55.803 -0.183 0.000 0.863 15 Q CB -0.650 27.882 28.738 -0.345 0.000 0.904 15 Q HN 0.465 nan 8.270 nan 0.000 0.422 16 Y N 0.988 121.292 120.300 0.006 0.000 2.200 16 Y HA -0.119 4.432 4.550 0.001 0.000 0.290 16 Y C 2.810 178.746 175.900 0.060 0.000 1.137 16 Y CA 1.369 59.470 58.100 0.001 0.000 1.163 16 Y CB -0.160 38.271 38.460 -0.049 0.000 0.988 16 Y HN 0.086 nan 8.280 nan 0.000 0.518 17 R N 0.706 121.311 120.500 0.176 0.000 2.080 17 R HA -0.198 4.143 4.340 0.001 0.000 0.236 17 R C 2.023 178.380 176.300 0.095 0.000 1.137 17 R CA 1.929 58.094 56.100 0.110 0.000 0.943 17 R CB -0.142 30.196 30.300 0.064 0.000 0.846 17 R HN 0.207 nan 8.270 nan 0.000 0.431 18 E N 0.183 120.423 120.200 0.068 0.000 2.118 18 E HA -0.234 4.117 4.350 0.001 0.000 0.195 18 E C 1.699 178.333 176.600 0.055 0.000 0.992 18 E CA 1.237 57.660 56.400 0.038 0.000 0.804 18 E CB -0.467 29.239 29.700 0.010 0.000 0.741 18 E HN 0.414 nan 8.360 nan 0.000 0.458 19 F N 1.963 121.884 119.950 -0.048 0.000 2.161 19 F HA -0.224 4.304 4.527 0.001 0.000 0.300 19 F C 2.387 178.172 175.800 -0.026 0.000 1.089 19 F CA 2.161 60.132 58.000 -0.049 0.000 1.282 19 F CB -0.221 38.740 39.000 -0.064 0.000 1.010 19 F HN 0.039 nan 8.300 nan 0.000 0.485 20 T N -1.266 113.369 114.554 0.135 0.000 3.113 20 T HA 0.144 4.494 4.350 0.001 0.000 0.256 20 T C 0.857 175.537 174.700 -0.034 0.000 1.131 20 T CA -0.098 62.032 62.100 0.050 0.000 1.074 20 T CB -0.559 68.394 68.868 0.142 0.000 0.944 20 T HN 0.004 nan 8.240 nan 0.000 0.516 21 I N 4.115 124.659 120.570 -0.044 0.000 2.428 21 I HA 0.451 4.621 4.170 0.001 0.000 0.289 21 I C 0.047 176.132 176.117 -0.053 0.000 1.019 21 I CA -0.364 60.914 61.300 -0.037 0.000 1.351 21 I CB 0.579 38.563 38.000 -0.027 0.000 1.412 21 I HN 0.569 nan 8.210 nan 0.000 0.513 22 N N 3.742 122.429 118.700 -0.021 0.000 3.106 22 N HA 0.155 4.896 4.740 0.001 0.000 0.253 22 N C 0.298 175.802 175.510 -0.010 0.000 1.506 22 N CA -0.721 52.328 53.050 -0.003 0.000 0.876 22 N CB 0.641 39.156 38.487 0.045 0.000 1.452 22 N HN 0.418 nan 8.380 nan 0.000 0.542 23 E N -0.383 119.777 120.200 -0.067 0.000 2.265 23 E HA -0.204 4.146 4.350 0.001 0.000 0.196 23 E C 0.315 176.761 176.600 -0.257 0.000 0.996 23 E CA 1.386 57.667 56.400 -0.198 0.000 0.832 23 E CB -0.540 28.971 29.700 -0.314 0.000 0.756 23 E HN 0.745 nan 8.360 nan 0.000 0.491 24 Y N 1.306 121.581 120.300 -0.041 0.000 2.519 24 Y HA 0.055 4.606 4.550 0.001 0.000 0.287 24 Y C 1.184 177.051 175.900 -0.055 0.000 1.128 24 Y CA 0.334 58.411 58.100 -0.038 0.000 1.282 24 Y CB 0.235 38.681 38.460 -0.023 0.000 1.027 24 Y HN -0.061 nan 8.280 nan 0.000 0.551 25 Q N -0.060 119.777 119.800 0.062 0.000 2.241 25 Q HA 0.334 4.675 4.340 0.001 0.000 0.254 25 Q C 0.877 176.846 176.000 -0.051 0.000 0.917 25 Q CA 0.213 56.020 55.803 0.007 0.000 0.919 25 Q CB 1.717 30.461 28.738 0.010 0.000 1.237 25 Q HN 0.377 nan 8.270 nan 0.000 0.434 26 G N 0.187 108.933 108.800 -0.090 0.000 2.944 26 G HA2 0.425 4.386 3.960 0.001 0.000 0.220 26 G HA3 0.425 4.386 3.960 0.001 0.000 0.220 26 G C 0.023 174.876 174.900 -0.078 0.000 1.100 26 G CA 0.484 45.519 45.100 -0.109 0.000 0.780 26 G HN 0.622 nan 8.290 nan 0.000 0.539 27 A N -0.139 122.639 122.820 -0.071 0.000 2.449 27 A HA 0.758 5.079 4.320 0.001 0.000 0.302 27 A C -1.515 176.019 177.584 -0.083 0.000 1.048 27 A CA -0.441 51.549 52.037 -0.079 0.000 0.708 27 A CB 2.175 21.121 19.000 -0.091 0.000 1.274 27 A HN 0.384 nan 8.150 nan 0.000 0.410 28 V N 1.408 121.267 119.914 -0.093 0.000 2.709 28 V HA 0.621 4.741 4.120 0.001 0.000 0.308 28 V C -0.670 175.342 176.094 -0.137 0.000 1.062 28 V CA -0.632 61.616 62.300 -0.087 0.000 0.901 28 V CB 1.809 33.611 31.823 -0.035 0.000 1.003 28 V HN 0.712 nan 8.190 nan 0.000 0.425 29 V N 4.587 124.410 119.914 -0.153 0.000 2.444 29 V HA 0.535 4.655 4.120 0.001 0.000 0.294 29 V C -0.449 175.619 176.094 -0.043 0.000 1.022 29 V CA -0.539 61.660 62.300 -0.167 0.000 0.850 29 V CB 2.011 33.643 31.823 -0.319 0.000 0.992 29 V HN 0.635 nan 8.190 nan 0.000 0.426 30 V N 5.576 125.493 119.914 0.004 0.000 2.448 30 V HA 0.485 4.606 4.120 0.001 0.000 0.295 30 V C -0.627 175.528 176.094 0.101 0.000 1.025 30 V CA -0.602 61.726 62.300 0.047 0.000 0.859 30 V CB 1.661 33.502 31.823 0.030 0.000 0.988 30 V HN 0.720 nan 8.190 nan 0.000 0.431 31 F N 4.490 124.426 119.950 -0.023 0.000 2.436 31 F HA 0.726 5.254 4.527 0.001 0.000 0.340 31 F C 0.383 176.164 175.800 -0.031 0.000 1.113 31 F CA -0.156 57.840 58.000 -0.007 0.000 1.022 31 F CB 1.737 40.732 39.000 -0.008 0.000 1.128 31 F HN 0.573 nan 8.300 nan 0.000 0.466 32 T N 2.459 116.527 114.554 -0.810 0.000 2.812 32 T HA 0.658 5.008 4.350 0.001 0.000 0.282 32 T C -0.121 173.992 174.700 -0.977 0.000 0.990 32 T CA -0.751 60.935 62.100 -0.689 0.000 0.960 32 T CB 1.304 69.981 68.868 -0.318 0.000 0.948 32 T HN 0.938 nan 8.240 nan 0.000 0.438 33 G N 2.278 110.707 108.800 -0.618 0.000 2.320 33 G HA2 0.511 4.471 3.960 0.001 0.000 0.300 33 G HA3 0.511 4.471 3.960 0.001 0.000 0.300 33 G C -0.519 174.208 174.900 -0.288 0.000 1.126 33 G CA -0.548 44.402 45.100 -0.249 0.000 0.896 33 G HN 0.852 nan 8.290 nan 0.000 0.436 34 H N 1.502 120.512 119.070 -0.100 0.000 2.524 34 H HA 0.225 4.782 4.556 0.001 0.000 0.353 34 H C -0.334 175.006 175.328 0.021 0.000 1.136 34 H CA -0.716 55.304 56.048 -0.047 0.000 1.193 34 H CB 2.439 32.166 29.762 -0.058 0.000 1.558 34 H HN 0.214 nan 8.280 nan 0.000 0.515 35 V N 3.780 123.781 119.914 0.146 0.000 2.458 35 V HA -0.050 4.070 4.120 0.001 0.000 0.287 35 V C 0.936 177.092 176.094 0.103 0.000 1.009 35 V CA 0.502 62.880 62.300 0.131 0.000 1.091 35 V CB -0.191 31.704 31.823 0.119 0.000 0.960 35 V HN 0.559 nan 8.190 nan 0.000 0.476 36 R N 3.495 124.048 120.500 0.088 0.000 2.297 36 R HA 0.225 4.566 4.340 0.001 0.000 0.308 36 R C 1.125 177.430 176.300 0.009 0.000 1.029 36 R CA -0.422 55.721 56.100 0.071 0.000 0.929 36 R CB 0.955 31.311 30.300 0.092 0.000 1.046 36 R HN 0.875 nan 8.270 nan 0.000 0.461 37 E N 3.810 123.993 120.200 -0.028 0.000 2.076 37 E HA -0.063 4.287 4.350 0.001 0.000 0.190 37 E C -0.484 175.912 176.600 -0.340 0.000 0.979 37 E CA 0.713 56.968 56.400 -0.242 0.000 0.807 37 E CB 0.318 29.791 29.700 -0.379 0.000 0.761 37 E HN 0.466 nan 8.360 nan 0.000 0.454 38 W N 1.322 122.633 121.300 0.018 0.000 2.361 38 W HA 0.310 4.971 4.660 0.001 0.000 0.314 38 W C -1.034 175.494 176.519 0.015 0.000 1.041 38 W CA -0.602 56.750 57.345 0.012 0.000 1.241 38 W CB 1.625 31.090 29.460 0.009 0.000 1.279 38 W HN -0.206 nan 8.180 nan 0.000 0.436 39 T N 4.401 119.081 114.554 0.210 0.000 2.842 39 T HA 0.153 4.504 4.350 0.001 0.000 0.308 39 T C 0.208 174.986 174.700 0.130 0.000 1.041 39 T CA -0.623 61.560 62.100 0.138 0.000 0.964 39 T CB 0.682 69.598 68.868 0.080 0.000 0.972 39 T HN 0.284 nan 8.240 nan 0.000 0.460 40 K N 2.404 122.871 120.400 0.112 0.000 3.278 40 K HA -0.271 4.049 4.320 0.001 0.000 0.270 40 K C 1.184 177.833 176.600 0.082 0.000 0.955 40 K CA 0.647 56.979 56.287 0.075 0.000 0.723 40 K CB -1.806 30.725 32.500 0.050 0.000 1.382 40 K HN 1.222 nan 8.250 nan 0.000 0.461 41 G N -1.612 107.257 108.800 0.114 0.000 2.299 41 G HA2 -0.319 3.641 3.960 0.001 0.000 0.237 41 G HA3 -0.319 3.641 3.960 0.001 0.000 0.237 41 G C 0.172 175.224 174.900 0.254 0.000 1.027 41 G CA -0.003 45.166 45.100 0.114 0.000 0.619 41 G HN 0.292 nan 8.290 nan 0.000 0.513 42 V N 1.957 122.013 119.914 0.236 0.000 2.407 42 V HA 0.542 4.663 4.120 0.001 0.000 0.278 42 V C 0.681 176.860 176.094 0.141 0.000 1.037 42 V CA -0.507 61.897 62.300 0.174 0.000 0.900 42 V CB 1.554 33.422 31.823 0.075 0.000 0.983 42 V HN 0.462 nan 8.190 nan 0.000 0.459 43 K N 2.613 123.033 120.400 0.033 0.000 2.154 43 K HA 0.473 4.794 4.320 0.001 0.000 0.264 43 K C -0.355 176.090 176.600 -0.259 0.000 1.008 43 K CA -0.220 55.874 56.287 -0.322 0.000 0.937 43 K CB 0.860 33.197 32.500 -0.271 0.000 1.002 43 K HN 0.788 nan 8.250 nan 0.000 0.469 44 T N 2.947 117.291 114.554 -0.350 0.000 2.841 44 T HA 0.160 4.511 4.350 0.001 0.000 0.285 44 T C 0.259 174.824 174.700 -0.225 0.000 0.991 44 T CA -0.679 61.281 62.100 -0.234 0.000 0.966 44 T CB 1.564 70.327 68.868 -0.174 0.000 0.962 44 T HN 0.640 nan 8.240 nan 0.000 0.438 45 E N 1.951 122.044 120.200 -0.179 0.000 2.028 45 E HA 0.055 4.405 4.350 0.001 0.000 0.190 45 E C -0.058 176.575 176.600 0.055 0.000 0.984 45 E CA 1.116 57.460 56.400 -0.092 0.000 0.800 45 E CB 0.254 29.895 29.700 -0.099 0.000 0.758 45 E HN 0.776 nan 8.360 nan 0.000 0.448 46 Y N -2.462 117.770 120.300 -0.113 0.000 2.818 46 Y HA 0.531 5.082 4.550 0.001 0.000 0.341 46 Y C -1.587 174.250 175.900 -0.103 0.000 1.283 46 Y CA -1.250 56.796 58.100 -0.091 0.000 1.075 46 Y CB 0.848 39.270 38.460 -0.064 0.000 1.370 46 Y HN -0.250 nan 8.280 nan 0.000 0.448 47 L N 1.590 122.884 121.223 0.119 0.000 2.333 47 L HA 0.618 4.958 4.340 0.001 0.000 0.269 47 L C -0.959 175.960 176.870 0.083 0.000 1.010 47 L CA -0.857 53.958 54.840 -0.041 0.000 0.818 47 L CB 2.182 44.202 42.059 -0.065 0.000 1.306 47 L HN 0.770 nan 8.230 nan 0.000 0.430 48 E N 1.737 121.891 120.200 -0.077 0.000 2.256 48 E HA 0.395 4.746 4.350 0.001 0.000 0.268 48 E C -1.811 174.784 176.600 -0.008 0.000 0.877 48 E CA -0.654 55.778 56.400 0.053 0.000 0.757 48 E CB 2.609 32.355 29.700 0.077 0.000 1.183 48 E HN 0.313 nan 8.360 nan 0.000 0.418 49 Y N 1.129 121.562 120.300 0.220 0.000 2.487 49 Y HA 0.311 4.862 4.550 0.001 0.000 0.337 49 Y C 0.448 176.513 175.900 0.275 0.000 1.076 49 Y CA -0.497 57.761 58.100 0.264 0.000 1.115 49 Y CB 1.840 40.441 38.460 0.234 0.000 1.235 49 Y HN 0.497 nan 8.280 nan 0.000 0.468 50 E N 0.946 121.449 120.200 0.504 0.000 2.458 50 E HA 0.934 5.285 4.350 0.001 0.000 0.278 50 E C -1.832 174.982 176.600 0.356 0.000 1.004 50 E CA -1.574 55.077 56.400 0.417 0.000 0.823 50 E CB 2.368 32.328 29.700 0.433 0.000 1.396 50 E HN 0.588 nan 8.360 nan 0.000 0.463 51 A N 0.488 123.492 122.820 0.306 0.000 2.604 51 A HA 0.420 4.741 4.320 0.001 0.000 0.295 51 A C -2.154 175.611 177.584 0.302 0.000 1.067 51 A CA -0.748 51.331 52.037 0.070 0.000 0.683 51 A CB 1.344 20.278 19.000 -0.110 0.000 1.281 51 A HN 0.600 nan 8.150 nan 0.000 0.407 52 Y N 3.474 123.815 120.300 0.067 0.000 2.691 52 Y HA 0.379 4.930 4.550 0.001 0.000 0.338 52 Y C 0.989 176.889 175.900 0.001 0.000 1.148 52 Y CA -1.349 56.812 58.100 0.103 0.000 1.430 52 Y CB -0.629 37.927 38.460 0.161 0.000 1.303 52 Y HN 0.572 nan 8.280 nan 0.000 0.499 53 I N 6.260 126.914 120.570 0.141 0.000 2.069 53 I HA -0.264 3.906 4.170 0.001 0.000 0.237 53 I C -0.299 175.741 176.117 -0.128 0.000 1.053 53 I CA 1.351 62.648 61.300 -0.006 0.000 1.311 53 I CB -1.230 36.799 38.000 0.048 0.000 1.030 53 I HN 0.380 nan 8.210 nan 0.000 0.398 54 P HA -0.234 nan 4.420 nan 0.000 0.216 54 P C 1.804 178.917 177.300 -0.311 0.000 1.150 54 P CA 1.885 64.864 63.100 -0.202 0.000 0.843 54 P CB -0.160 31.438 31.700 -0.170 0.000 0.787 55 M N -0.871 118.380 119.600 -0.581 0.000 2.236 55 M HA 0.015 4.495 4.480 0.001 0.000 0.266 55 M C 2.087 178.214 176.300 -0.288 0.000 1.070 55 M CA 1.446 56.456 55.300 -0.484 0.000 1.137 55 M CB -0.342 31.829 32.600 -0.713 0.000 1.378 55 M HN -0.132 nan 8.290 nan 0.000 0.426 56 A N 0.742 123.404 122.820 -0.262 0.000 1.865 56 A HA -0.212 4.108 4.320 0.001 0.000 0.217 56 A C 1.858 179.347 177.584 -0.158 0.000 1.191 56 A CA 2.074 53.989 52.037 -0.203 0.000 0.623 56 A CB -0.893 17.988 19.000 -0.199 0.000 0.826 56 A HN 0.662 nan 8.150 nan 0.000 0.444 57 E N -0.313 119.812 120.200 -0.124 0.000 2.110 57 E HA -0.198 4.152 4.350 0.001 0.000 0.193 57 E C 2.079 178.620 176.600 -0.099 0.000 0.988 57 E CA 1.283 57.641 56.400 -0.070 0.000 0.804 57 E CB -0.164 29.518 29.700 -0.030 0.000 0.745 57 E HN 0.589 nan 8.360 nan 0.000 0.458 58 K N 0.715 121.039 120.400 -0.127 0.000 2.057 58 K HA -0.118 4.203 4.320 0.001 0.000 0.207 58 K C 2.131 178.632 176.600 -0.164 0.000 1.049 58 K CA 0.915 57.124 56.287 -0.131 0.000 0.931 58 K CB 0.094 32.519 32.500 -0.126 0.000 0.714 58 K HN -0.090 nan 8.250 nan 0.000 0.440 59 K N 0.935 121.236 120.400 -0.166 0.000 2.097 59 K HA -0.075 4.245 4.320 0.001 0.000 0.205 59 K C 2.147 178.620 176.600 -0.212 0.000 1.050 59 K CA 1.032 57.219 56.287 -0.166 0.000 0.938 59 K CB -0.294 32.116 32.500 -0.149 0.000 0.718 59 K HN 0.174 nan 8.250 nan 0.000 0.442 60 L N 0.539 121.627 121.223 -0.226 0.000 2.042 60 L HA -0.178 4.163 4.340 0.001 0.000 0.210 60 L C 2.565 178.996 176.870 -0.733 0.000 1.076 60 L CA 1.335 55.999 54.840 -0.294 0.000 0.749 60 L CB -0.675 41.316 42.059 -0.115 0.000 0.893 60 L HN 0.099 nan 8.230 nan 0.000 0.432 61 A N -0.788 121.564 122.820 -0.779 0.000 1.972 61 A HA -0.254 4.066 4.320 0.001 0.000 0.219 61 A C 2.293 179.540 177.584 -0.561 0.000 1.169 61 A CA 1.574 52.992 52.037 -1.032 0.000 0.635 61 A CB -0.508 18.253 19.000 -0.398 0.000 0.810 61 A HN 0.485 nan 8.150 nan 0.000 0.446 62 Q N -0.404 119.199 119.800 -0.329 0.000 2.119 62 Q HA -0.117 4.224 4.340 0.001 0.000 0.201 62 Q C 1.916 177.835 176.000 -0.134 0.000 0.972 62 Q CA 1.421 57.118 55.803 -0.177 0.000 0.847 62 Q CB -0.191 28.473 28.738 -0.123 0.000 0.903 62 Q HN 0.750 nan 8.270 nan 0.000 0.433 63 I N -0.114 120.350 120.570 -0.177 0.000 2.315 63 I HA -0.169 4.002 4.170 0.001 0.000 0.248 63 I C 2.267 178.398 176.117 0.022 0.000 1.117 63 I CA 0.969 62.242 61.300 -0.045 0.000 1.404 63 I CB -0.498 37.459 38.000 -0.071 0.000 1.071 63 I HN 0.287 nan 8.210 nan 0.000 0.419 64 G N 0.585 109.293 108.800 -0.154 0.000 2.418 64 G HA2 -0.234 3.726 3.960 0.001 0.000 0.217 64 G HA3 -0.234 3.726 3.960 0.001 0.000 0.217 64 G C 1.197 176.164 174.900 0.113 0.000 1.158 64 G CA 0.849 45.996 45.100 0.079 0.000 0.771 64 G HN 0.279 nan 8.290 nan 0.000 0.545 65 D N 0.566 120.976 120.400 0.016 0.000 2.144 65 D HA -0.029 4.612 4.640 0.001 0.000 0.200 65 D C 2.447 178.777 176.300 0.050 0.000 0.978 65 D CA 0.828 54.851 54.000 0.038 0.000 0.833 65 D CB -0.150 40.647 40.800 -0.004 0.000 0.961 65 D HN 0.472 nan 8.370 nan 0.000 0.470 66 E N 0.061 120.305 120.200 0.073 0.000 2.072 66 E HA -0.058 4.292 4.350 0.001 0.000 0.190 66 E C 2.273 178.914 176.600 0.069 0.000 0.982 66 E CA 0.376 56.824 56.400 0.080 0.000 0.803 66 E CB 0.027 29.844 29.700 0.196 0.000 0.755 66 E HN 0.273 nan 8.360 nan 0.000 0.453 67 I N 1.586 122.287 120.570 0.218 0.000 2.226 67 I HA -0.272 3.898 4.170 0.001 0.000 0.245 67 I C 2.308 178.599 176.117 0.291 0.000 1.100 67 I CA 0.910 62.426 61.300 0.361 0.000 1.374 67 I CB -0.239 37.992 38.000 0.384 0.000 1.057 67 I HN 0.106 nan 8.210 nan 0.000 0.413 68 N N 0.636 119.447 118.700 0.185 0.000 2.289 68 N HA -0.229 4.511 4.740 0.001 0.000 0.184 68 N C 1.797 177.343 175.510 0.061 0.000 1.016 68 N CA 1.313 54.444 53.050 0.134 0.000 0.872 68 N CB 0.002 38.557 38.487 0.113 0.000 0.973 68 N HN 0.271 nan 8.380 nan 0.000 0.433 69 E N 0.243 120.444 120.200 0.000 0.000 2.060 69 E HA -0.027 4.323 4.350 0.001 0.000 0.189 69 E C 1.380 177.865 176.600 -0.192 0.000 0.974 69 E CA 0.772 57.126 56.400 -0.077 0.000 0.808 69 E CB 0.114 29.764 29.700 -0.084 0.000 0.768 69 E HN 0.387 nan 8.360 nan 0.000 0.453 70 K N -0.771 119.413 120.400 -0.361 0.000 2.228 70 K HA -0.040 4.281 4.320 0.001 0.000 0.202 70 K C 0.333 176.400 176.600 -0.888 0.000 1.051 70 K CA 0.605 56.401 56.287 -0.819 0.000 0.960 70 K CB 0.354 31.921 32.500 -1.555 0.000 0.743 70 K HN 0.132 nan 8.250 nan 0.000 0.458 71 W N 2.449 123.709 121.300 -0.068 0.000 2.387 71 W HA 0.246 4.906 4.660 0.001 0.000 0.285 71 W C -2.820 173.692 176.519 -0.011 0.000 1.011 71 W CA -2.269 55.057 57.345 -0.032 0.000 1.576 71 W CB 0.623 30.069 29.460 -0.023 0.000 1.540 71 W HN -0.173 nan 8.180 nan 0.000 0.383 72 P HA 0.153 nan 4.420 nan 0.000 0.268 72 P C 1.012 178.373 177.300 0.101 0.000 1.205 72 P CA 1.207 64.359 63.100 0.086 0.000 0.771 72 P CB 1.417 33.136 31.700 0.032 0.000 0.858 73 G N 1.400 110.246 108.800 0.076 0.000 2.218 73 G HA2 -0.180 3.780 3.960 0.001 0.000 0.216 73 G HA3 -0.180 3.780 3.960 0.001 0.000 0.216 73 G C 0.287 175.229 174.900 0.070 0.000 0.994 73 G CA 0.234 45.370 45.100 0.060 0.000 0.637 73 G HN 0.865 nan 8.290 nan 0.000 0.505 74 T N -0.467 114.148 114.554 0.102 0.000 2.899 74 T HA 0.747 5.097 4.350 0.001 0.000 0.284 74 T C 0.099 174.856 174.700 0.095 0.000 1.004 74 T CA -0.427 61.730 62.100 0.094 0.000 1.043 74 T CB 2.271 71.207 68.868 0.114 0.000 1.013 74 T HN 0.572 nan 8.240 nan 0.000 0.518 75 I N 1.068 121.691 120.570 0.089 0.000 2.533 75 I HA 0.410 4.581 4.170 0.001 0.000 0.290 75 I C -0.268 175.940 176.117 0.152 0.000 1.056 75 I CA -0.748 60.622 61.300 0.117 0.000 1.057 75 I CB 2.594 40.632 38.000 0.063 0.000 1.240 75 I HN 0.711 nan 8.210 nan 0.000 0.423 76 T N 3.336 118.014 114.554 0.206 0.000 2.876 76 T HA 0.518 4.868 4.350 0.001 0.000 0.289 76 T C -0.823 173.922 174.700 0.076 0.000 1.014 76 T CA -0.681 61.537 62.100 0.196 0.000 0.986 76 T CB 1.922 70.966 68.868 0.294 0.000 1.021 76 T HN 0.509 nan 8.240 nan 0.000 0.458 77 S N 1.902 117.605 115.700 0.005 0.000 2.548 77 S HA 0.800 5.271 4.470 0.001 0.000 0.276 77 S C -1.456 173.074 174.600 -0.116 0.000 1.129 77 S CA -0.655 57.396 58.200 -0.249 0.000 0.931 77 S CB 0.460 63.522 63.200 -0.231 0.000 1.068 77 S HN 0.588 nan 8.310 nan 0.000 0.480 78 I N 3.386 123.893 120.570 -0.105 0.000 2.619 78 I HA 0.661 4.831 4.170 0.001 0.000 0.292 78 I C -0.944 175.103 176.117 -0.117 0.000 1.100 78 I CA -0.926 60.359 61.300 -0.024 0.000 1.043 78 I CB 2.193 40.313 38.000 0.200 0.000 1.239 78 I HN 0.420 nan 8.210 nan 0.000 0.420 79 V N 5.528 125.297 119.914 -0.242 0.000 2.808 79 V HA 0.560 4.680 4.120 0.001 0.000 0.308 79 V C -1.661 174.351 176.094 -0.138 0.000 1.099 79 V CA -0.198 61.979 62.300 -0.205 0.000 0.920 79 V CB 2.156 33.749 31.823 -0.383 0.000 1.014 79 V HN 0.767 nan 8.190 nan 0.000 0.425 80 H N 5.935 124.915 119.070 -0.150 0.000 2.667 80 H HA 0.530 5.087 4.556 0.001 0.000 0.353 80 H C -0.734 174.505 175.328 -0.148 0.000 1.072 80 H CA -0.557 55.386 56.048 -0.175 0.000 1.214 80 H CB 1.940 31.595 29.762 -0.179 0.000 1.600 80 H HN 0.828 nan 8.280 nan 0.000 0.527 81 R N 4.523 125.046 120.500 0.037 0.000 2.500 81 R HA 0.498 4.838 4.340 0.001 0.000 0.277 81 R C -0.049 176.345 176.300 0.156 0.000 1.026 81 R CA -0.496 55.638 56.100 0.056 0.000 1.058 81 R CB 0.767 31.045 30.300 -0.036 0.000 1.078 81 R HN 0.687 nan 8.270 nan 0.000 0.509 82 I N -1.204 119.454 120.570 0.147 0.000 3.457 82 I HA 0.827 4.998 4.170 0.001 0.000 0.307 82 I C 0.144 176.387 176.117 0.210 0.000 1.138 82 I CA -0.618 60.813 61.300 0.219 0.000 0.974 82 I CB 1.829 39.936 38.000 0.177 0.000 1.324 82 I HN 0.825 nan 8.210 nan 0.000 0.485 83 G N 1.375 110.319 108.800 0.241 0.000 2.698 83 G HA2 -0.074 3.886 3.960 0.001 0.000 0.225 83 G HA3 -0.074 3.886 3.960 0.001 0.000 0.225 83 G C -3.097 171.925 174.900 0.204 0.000 1.345 83 G CA -0.464 44.749 45.100 0.189 0.000 0.871 83 G HN 0.714 nan 8.290 nan 0.000 0.540 84 P HA 0.555 nan 4.420 nan 0.000 0.276 84 P C -0.795 176.569 177.300 0.107 0.000 1.235 84 P CA -0.011 63.175 63.100 0.143 0.000 0.772 84 P CB 1.302 33.022 31.700 0.034 0.000 0.871 85 L N 3.566 124.883 121.223 0.158 0.000 2.385 85 L HA 0.345 4.686 4.340 0.001 0.000 0.273 85 L C 0.386 177.315 176.870 0.099 0.000 0.990 85 L CA -0.538 54.379 54.840 0.129 0.000 0.821 85 L CB 1.877 44.063 42.059 0.212 0.000 1.279 85 L HN 0.270 nan 8.230 nan 0.000 0.412 86 Q N 2.447 122.270 119.800 0.038 0.000 2.256 86 Q HA 0.423 4.763 4.340 0.001 0.000 0.232 86 Q C -0.189 175.841 176.000 0.050 0.000 0.965 86 Q CA -0.920 54.897 55.803 0.023 0.000 0.908 86 Q CB 1.293 30.021 28.738 -0.018 0.000 1.209 86 Q HN 0.327 nan 8.270 nan 0.000 0.489 87 I N 1.468 122.061 120.570 0.037 0.000 2.906 87 I HA -0.197 3.973 4.170 0.001 0.000 0.302 87 I C 0.878 177.028 176.117 0.055 0.000 1.220 87 I CA 0.989 62.310 61.300 0.035 0.000 1.441 87 I CB -0.868 37.133 38.000 0.001 0.000 1.336 87 I HN 0.779 nan 8.210 nan 0.000 0.565 88 S N 1.809 117.560 115.700 0.086 0.000 2.929 88 S HA -0.169 4.301 4.470 0.001 0.000 0.271 88 S C 0.251 174.963 174.600 0.188 0.000 1.295 88 S CA 0.994 59.275 58.200 0.135 0.000 1.277 88 S CB -1.185 62.062 63.200 0.078 0.000 1.557 88 S HN 0.791 nan 8.310 nan 0.000 0.666 89 D N 0.817 121.274 120.400 0.095 0.000 2.382 89 D HA 0.378 5.019 4.640 0.001 0.000 0.240 89 D C 0.570 176.822 176.300 -0.080 0.000 1.146 89 D CA 0.043 54.062 54.000 0.031 0.000 0.897 89 D CB 0.302 41.116 40.800 0.025 0.000 1.197 89 D HN 0.355 nan 8.370 nan 0.000 0.432 90 I N 1.862 122.310 120.570 -0.203 0.000 2.363 90 I HA 0.131 4.301 4.170 0.001 0.000 0.292 90 I C 1.203 177.141 176.117 -0.298 0.000 1.075 90 I CA -0.227 60.824 61.300 -0.415 0.000 1.333 90 I CB 1.182 38.940 38.000 -0.404 0.000 1.415 90 I HN 0.407 nan 8.210 nan 0.000 0.502 91 A N 6.000 128.619 122.820 -0.336 0.000 1.975 91 A HA 0.189 4.509 4.320 0.001 0.000 0.215 91 A C 0.751 177.893 177.584 -0.738 0.000 1.170 91 A CA 0.630 52.389 52.037 -0.463 0.000 0.656 91 A CB 0.423 19.139 19.000 -0.474 0.000 0.821 91 A HN 0.486 nan 8.150 nan 0.000 0.449 92 V N -0.534 119.039 119.914 -0.567 0.000 2.891 92 V HA 0.622 4.742 4.120 0.001 0.000 0.304 92 V C -1.903 174.022 176.094 -0.283 0.000 1.171 92 V CA -0.692 61.305 62.300 -0.504 0.000 0.943 92 V CB 1.940 33.477 31.823 -0.475 0.000 1.037 92 V HN 0.404 nan 8.190 nan 0.000 0.427 93 L N 6.771 127.842 121.223 -0.253 0.000 2.386 93 L HA 0.758 5.098 4.340 0.001 0.000 0.271 93 L C -1.372 175.413 176.870 -0.141 0.000 0.993 93 L CA -0.383 54.331 54.840 -0.209 0.000 0.819 93 L CB 1.835 43.684 42.059 -0.350 0.000 1.294 93 L HN 0.700 nan 8.230 nan 0.000 0.414 94 I N 4.733 125.304 120.570 0.002 0.000 2.447 94 I HA 0.626 4.796 4.170 0.001 0.000 0.287 94 I C -0.449 175.688 176.117 0.033 0.000 1.023 94 I CA -0.510 60.803 61.300 0.023 0.000 1.083 94 I CB 2.001 40.045 38.000 0.073 0.000 1.245 94 I HN 0.674 nan 8.210 nan 0.000 0.434 95 A N 6.522 129.351 122.820 0.016 0.000 2.331 95 A HA 0.890 5.210 4.320 0.001 0.000 0.320 95 A C -0.895 176.722 177.584 0.056 0.000 1.138 95 A CA -0.513 51.551 52.037 0.045 0.000 0.790 95 A CB 1.379 20.430 19.000 0.085 0.000 1.206 95 A HN 0.437 nan 8.150 nan 0.000 0.470 96 V N 2.118 122.048 119.914 0.026 0.000 2.686 96 V HA 0.677 4.798 4.120 0.001 0.000 0.306 96 V C 0.089 176.173 176.094 -0.016 0.000 1.065 96 V CA -0.363 61.946 62.300 0.015 0.000 0.894 96 V CB 1.940 33.744 31.823 -0.033 0.000 1.004 96 V HN 1.152 nan 8.190 nan 0.000 0.424 97 S N 2.568 118.273 115.700 0.007 0.000 2.568 97 S HA 0.929 5.400 4.470 0.001 0.000 0.302 97 S C -0.534 174.062 174.600 -0.007 0.000 1.082 97 S CA -0.626 57.568 58.200 -0.011 0.000 1.009 97 S CB 2.075 65.279 63.200 0.008 0.000 1.069 97 S HN 1.023 nan 8.310 nan 0.000 0.500 98 S N 0.821 116.511 115.700 -0.016 0.000 2.537 98 S HA 0.593 5.063 4.470 0.001 0.000 0.271 98 S C -2.527 172.076 174.600 0.005 0.000 1.148 98 S CA -1.244 56.964 58.200 0.012 0.000 0.868 98 S CB 1.270 64.475 63.200 0.008 0.000 1.115 98 S HN 0.433 nan 8.310 nan 0.000 0.461 99 P HA -0.060 nan 4.420 nan 0.000 0.215 99 P C -0.024 177.139 177.300 -0.228 0.000 1.157 99 P CA 1.557 64.635 63.100 -0.037 0.000 0.874 99 P CB -0.027 31.732 31.700 0.099 0.000 0.790 100 H N -2.926 116.167 119.070 0.039 0.000 2.737 100 H HA 0.271 4.828 4.556 0.001 0.000 0.358 100 H C 1.445 176.790 175.328 0.027 0.000 1.187 100 H CA -0.740 55.330 56.048 0.038 0.000 1.221 100 H CB 1.702 31.494 29.762 0.050 0.000 1.799 100 H HN -0.060 nan 8.280 nan 0.000 0.568 101 R N 0.756 121.359 120.500 0.171 0.000 2.075 101 R HA -0.012 4.329 4.340 0.001 0.000 0.226 101 R C 1.345 177.748 176.300 0.173 0.000 1.114 101 R CA 0.910 57.079 56.100 0.115 0.000 0.972 101 R CB -0.105 30.305 30.300 0.184 0.000 0.869 101 R HN 0.359 nan 8.270 nan 0.000 0.437 102 K N 0.931 121.454 120.400 0.204 0.000 2.015 102 K HA -0.186 4.134 4.320 0.001 0.000 0.216 102 K C 1.762 178.413 176.600 0.086 0.000 1.052 102 K CA 2.280 58.680 56.287 0.188 0.000 0.937 102 K CB -0.286 32.292 32.500 0.131 0.000 0.719 102 K HN 0.201 nan 8.250 nan 0.000 0.446 103 D N 0.198 120.614 120.400 0.027 0.000 2.133 103 D HA -0.189 4.451 4.640 0.001 0.000 0.195 103 D C 1.753 177.862 176.300 -0.319 0.000 0.997 103 D CA 1.491 55.388 54.000 -0.172 0.000 0.840 103 D CB -0.320 40.487 40.800 0.011 0.000 0.947 103 D HN 0.302 nan 8.370 nan 0.000 0.452 104 A N -0.212 122.506 122.820 -0.171 0.000 1.908 104 A HA -0.223 4.097 4.320 0.001 0.000 0.218 104 A C 2.114 179.546 177.584 -0.252 0.000 1.181 104 A CA 1.298 53.198 52.037 -0.228 0.000 0.627 104 A CB -1.085 17.765 19.000 -0.250 0.000 0.818 104 A HN 0.318 nan 8.150 nan 0.000 0.445 105 Y N -0.519 119.698 120.300 -0.137 0.000 2.133 105 Y HA -0.181 4.370 4.550 0.001 0.000 0.287 105 Y C 2.828 178.618 175.900 -0.183 0.000 1.134 105 Y CA 1.387 59.421 58.100 -0.110 0.000 1.133 105 Y CB -0.131 38.296 38.460 -0.055 0.000 0.987 105 Y HN 0.133 nan 8.280 nan 0.000 0.502 106 R N 0.196 120.638 120.500 -0.097 0.000 2.094 106 R HA -0.193 4.148 4.340 0.001 0.000 0.239 106 R C 2.369 178.335 176.300 -0.558 0.000 1.137 106 R CA 1.466 57.415 56.100 -0.251 0.000 0.943 106 R CB -1.389 28.738 30.300 -0.288 0.000 0.850 106 R HN 0.397 nan 8.270 nan 0.000 0.433 107 A N 1.301 123.510 122.820 -1.017 0.000 1.968 107 A HA -0.124 4.197 4.320 0.001 0.000 0.217 107 A C 2.075 179.489 177.584 -0.282 0.000 1.169 107 A CA 1.188 52.597 52.037 -1.047 0.000 0.638 107 A CB -0.474 17.959 19.000 -0.946 0.000 0.812 107 A HN 0.318 nan 8.150 nan 0.000 0.446 108 N N -0.065 118.513 118.700 -0.203 0.000 2.106 108 N HA -0.177 4.563 4.740 0.001 0.000 0.188 108 N C 1.790 177.251 175.510 -0.082 0.000 1.029 108 N CA 1.660 54.660 53.050 -0.083 0.000 0.848 108 N CB -0.216 38.241 38.487 -0.050 0.000 1.007 108 N HN 0.672 nan 8.380 nan 0.000 0.423 109 E N -0.701 119.462 120.200 -0.061 0.000 2.110 109 E HA -0.227 4.124 4.350 0.001 0.000 0.193 109 E C 1.862 178.451 176.600 -0.019 0.000 0.988 109 E CA 0.782 57.144 56.400 -0.064 0.000 0.804 109 E CB -0.211 29.487 29.700 -0.003 0.000 0.745 109 E HN 0.439 nan 8.360 nan 0.000 0.458 110 Y N 0.474 120.736 120.300 -0.063 0.000 2.207 110 Y HA -0.230 4.321 4.550 0.001 0.000 0.287 110 Y C 1.936 177.842 175.900 0.010 0.000 1.156 110 Y CA 1.750 59.875 58.100 0.042 0.000 1.182 110 Y CB -0.394 38.192 38.460 0.210 0.000 0.979 110 Y HN 0.107 nan 8.280 nan 0.000 0.521 111 A N -0.146 122.655 122.820 -0.032 0.000 1.897 111 A HA -0.122 4.198 4.320 0.001 0.000 0.215 111 A C 2.165 179.637 177.584 -0.185 0.000 1.181 111 A CA 1.488 53.465 52.037 -0.100 0.000 0.620 111 A CB -1.075 17.938 19.000 0.020 0.000 0.821 111 A HN 0.544 nan 8.150 nan 0.000 0.443 112 I N 0.407 120.839 120.570 -0.230 0.000 2.286 112 I HA -0.196 3.975 4.170 0.001 0.000 0.248 112 I C 2.059 178.049 176.117 -0.213 0.000 1.115 112 I CA 1.810 62.937 61.300 -0.289 0.000 1.392 112 I CB -0.321 37.326 38.000 -0.589 0.000 1.065 112 I HN 0.416 nan 8.210 nan 0.000 0.418 113 E N -0.069 120.004 120.200 -0.212 0.000 2.152 113 E HA -0.137 4.214 4.350 0.001 0.000 0.192 113 E C 2.125 178.605 176.600 -0.199 0.000 0.983 113 E CA 0.489 56.788 56.400 -0.167 0.000 0.818 113 E CB -0.121 29.502 29.700 -0.128 0.000 0.758 113 E HN 0.434 nan 8.360 nan 0.000 0.467 114 R N 0.617 120.927 120.500 -0.317 0.000 2.115 114 R HA 0.037 4.377 4.340 0.001 0.000 0.226 114 R C 2.302 178.489 176.300 -0.189 0.000 1.100 114 R CA 0.414 56.330 56.100 -0.307 0.000 0.980 114 R CB -0.378 29.627 30.300 -0.491 0.000 0.875 114 R HN 0.260 nan 8.270 nan 0.000 0.445 115 I N 1.010 121.484 120.570 -0.161 0.000 2.179 115 I HA -0.283 3.887 4.170 0.001 0.000 0.242 115 I C 1.895 177.959 176.117 -0.089 0.000 1.088 115 I CA 1.501 62.736 61.300 -0.109 0.000 1.357 115 I CB -0.159 37.801 38.000 -0.067 0.000 1.051 115 I HN 0.086 nan 8.210 nan 0.000 0.409 116 K N 0.039 120.398 120.400 -0.069 0.000 2.439 116 K HA -0.165 4.156 4.320 0.001 0.000 0.197 116 K C 1.864 178.444 176.600 -0.033 0.000 1.041 116 K CA 0.769 57.040 56.287 -0.028 0.000 0.970 116 K CB 0.014 32.514 32.500 0.000 0.000 0.773 116 K HN 0.374 nan 8.250 nan 0.000 0.479 117 E N 0.771 120.933 120.200 -0.063 0.000 2.099 117 E HA -0.033 4.317 4.350 0.001 0.000 0.191 117 E C 1.558 178.125 176.600 -0.055 0.000 0.962 117 E CA 0.648 57.015 56.400 -0.054 0.000 0.826 117 E CB 0.395 30.053 29.700 -0.071 0.000 0.788 117 E HN 0.365 nan 8.360 nan 0.000 0.461 118 I N -2.201 118.322 120.570 -0.079 0.000 4.240 118 I HA 0.295 4.465 4.170 0.001 0.000 0.331 118 I C -0.501 175.557 176.117 -0.098 0.000 1.381 118 I CA -0.467 60.789 61.300 -0.074 0.000 1.136 118 I CB 1.453 39.410 38.000 -0.072 0.000 1.137 118 I HN -0.266 nan 8.210 nan 0.000 0.411 119 V N 4.582 124.414 119.914 -0.137 0.000 2.394 119 V HA 0.389 4.509 4.120 0.001 0.000 0.282 119 V C -2.066 173.853 176.094 -0.293 0.000 1.031 119 V CA -1.355 60.830 62.300 -0.191 0.000 0.881 119 V CB 0.968 32.673 31.823 -0.197 0.000 0.982 119 V HN 0.134 nan 8.190 nan 0.000 0.451 120 P HA 0.316 nan 4.420 nan 0.000 0.252 120 P C -0.662 175.932 177.300 -1.178 0.000 1.694 120 P CA 0.461 63.242 63.100 -0.532 0.000 1.163 120 P CB -0.091 31.538 31.700 -0.118 0.000 1.934 121 I N 2.245 122.009 120.570 -1.343 0.000 2.769 121 I HA 0.542 4.712 4.170 0.001 0.000 0.298 121 I C -0.481 175.010 176.117 -1.044 0.000 1.128 121 I CA -0.682 59.912 61.300 -1.176 0.000 1.031 121 I CB 2.693 40.280 38.000 -0.688 0.000 1.235 121 I HN 0.106 nan 8.210 nan 0.000 0.423 122 W N 3.987 125.373 121.300 0.143 0.000 3.127 122 W HA 0.440 5.101 4.660 0.001 0.000 0.330 122 W C -1.078 175.627 176.519 0.311 0.000 1.187 122 W CA -0.872 56.583 57.345 0.183 0.000 1.198 122 W CB 2.078 31.530 29.460 -0.012 0.000 1.408 122 W HN 0.344 nan 8.180 nan 0.000 0.529 123 K N 1.456 122.135 120.400 0.464 0.000 2.502 123 K HA 0.515 4.835 4.320 0.001 0.000 0.254 123 K C -0.834 175.864 176.600 0.162 0.000 0.947 123 K CA -0.886 55.442 56.287 0.068 0.000 0.834 123 K CB 2.819 35.083 32.500 -0.393 0.000 1.112 123 K HN 0.356 nan 8.250 nan 0.000 0.427 124 K N 3.598 123.912 120.400 -0.144 0.000 2.276 124 K HA 0.081 4.402 4.320 0.001 0.000 0.285 124 K C -0.780 175.558 176.600 -0.437 0.000 1.062 124 K CA -0.282 55.619 56.287 -0.644 0.000 0.918 124 K CB 0.804 32.428 32.500 -1.461 0.000 1.055 124 K HN 0.608 nan 8.250 nan 0.000 0.477 125 E N 5.747 125.745 120.200 -0.338 0.000 2.115 125 E HA 0.136 4.486 4.350 0.001 0.000 0.282 125 E C 0.306 176.710 176.600 -0.328 0.000 0.987 125 E CA -0.637 55.594 56.400 -0.282 0.000 0.797 125 E CB 1.012 30.608 29.700 -0.174 0.000 1.086 125 E HN 0.462 nan 8.360 nan 0.000 0.397 133 W N 1.721 122.998 121.300 -0.038 0.000 1.833 133 W HA 0.299 4.959 4.660 0.001 0.000 0.390 133 W C 0.743 177.264 176.519 0.004 0.000 1.680 133 W CA 0.173 57.506 57.345 -0.020 0.000 1.828 133 W CB 0.429 29.876 29.460 -0.022 0.000 1.357 133 W HN 0.512 nan 8.180 nan 0.000 0.720 134 Q N 0.037 120.043 119.800 0.343 0.000 2.413 134 Q HA 0.660 5.000 4.340 0.001 0.000 0.276 134 Q C -0.187 175.953 176.000 0.233 0.000 1.099 134 Q CA -0.191 55.746 55.803 0.224 0.000 0.814 134 Q CB 2.079 30.921 28.738 0.174 0.000 1.379 134 Q HN 0.520 nan 8.270 nan 0.000 0.436 135 G N 0.476 109.391 108.800 0.192 0.000 2.890 135 G HA2 0.241 4.202 3.960 0.001 0.000 0.199 135 G HA3 0.241 4.202 3.960 0.001 0.000 0.199 135 G C -0.666 174.355 174.900 0.201 0.000 1.729 135 G CA 0.308 45.514 45.100 0.178 0.000 0.767 135 G HN 0.994 nan 8.290 nan 0.000 0.804 136 H N 0.000 119.111 119.070 0.069 0.000 2.539 136 H HA 0.000 4.556 4.556 0.001 0.000 0.296 136 H CA 0.000 56.080 56.048 0.054 0.000 1.023 136 H CB 0.000 29.792 29.762 0.050 0.000 1.292 136 H HN 0.000 nan 8.280 nan 0.000 0.496