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 1tyf_1_N DATA FIRST_RESID 11 DATA SEQUENCE SRGERSFDIY SRLLKERVIF LTGQVEDHMA NLIVAQMLFL EAENPEKDIY DATA SEQUENCE LYINSPGGVI TAGMSIYDTM QFIKPDVSTI CMGQAASMGA FLLTAGAKGK DATA SEQUENCE RFCLPNSRVM IHQPLGGYQG QATDIEIHAR EILKVKGRMN ELMALHTGQS DATA SEQUENCE LEQIERDTER DRFLSAPEAV EYGLVDSILT HRN 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.592 174.600 -0.013 0.000 1.055 11 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 11 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 12 R N 1.666 122.154 120.500 -0.021 0.000 2.750 12 R HA 0.789 5.130 4.340 0.001 0.000 0.281 12 R C 0.378 176.655 176.300 -0.038 0.000 0.972 12 R CA -0.479 55.608 56.100 -0.022 0.000 0.912 12 R CB 0.977 31.263 30.300 -0.023 0.000 1.187 12 R HN 0.313 nan 8.270 nan 0.000 0.464 13 G N 1.524 110.302 108.800 -0.036 0.000 2.474 13 G HA2 -0.012 3.948 3.960 0.001 0.000 0.233 13 G HA3 -0.012 3.948 3.960 0.001 0.000 0.233 13 G C -0.104 174.723 174.900 -0.123 0.000 1.278 13 G CA -0.428 44.617 45.100 -0.091 0.000 0.861 13 G HN 0.569 nan 8.290 nan 0.000 0.567 14 E N 1.177 121.274 120.200 -0.171 0.000 2.868 14 E HA -0.072 4.278 4.350 0.001 0.000 0.246 14 E C 1.001 177.544 176.600 -0.096 0.000 0.962 14 E CA 0.185 56.508 56.400 -0.127 0.000 0.955 14 E CB 0.358 29.970 29.700 -0.146 0.000 0.903 14 E HN 0.334 nan 8.360 nan 0.000 0.524 15 R N 1.626 122.093 120.500 -0.054 0.000 2.514 15 R HA -0.043 4.298 4.340 0.001 0.000 0.216 15 R C 0.998 177.307 176.300 0.016 0.000 1.295 15 R CA 0.197 56.284 56.100 -0.022 0.000 1.246 15 R CB -0.775 29.520 30.300 -0.009 0.000 1.057 15 R HN 0.328 nan 8.270 nan 0.000 0.490 16 S N -0.653 115.054 115.700 0.013 0.000 2.710 16 S HA 0.020 4.490 4.470 0.001 0.000 0.224 16 S C 0.425 175.131 174.600 0.178 0.000 0.948 16 S CA -0.487 57.749 58.200 0.061 0.000 0.949 16 S CB -0.410 62.807 63.200 0.028 0.000 0.778 16 S HN 0.470 nan 8.310 nan 0.000 0.498 17 F N 0.875 120.811 119.950 -0.023 0.000 1.898 17 F HA -0.033 4.494 4.527 0.000 0.000 0.255 17 F C -0.653 175.139 175.800 -0.014 0.000 0.674 17 F CA 0.439 58.432 58.000 -0.012 0.000 2.177 17 F CB -1.826 37.172 39.000 -0.004 0.000 2.711 17 F HN 0.467 nan 8.300 nan 0.000 0.286 18 D N 1.015 121.252 120.400 -0.272 0.000 4.847 18 D HA -0.209 4.432 4.640 0.001 0.000 0.237 18 D C 0.656 176.776 176.300 -0.300 0.000 1.164 18 D CA 1.005 54.816 54.000 -0.315 0.000 1.196 18 D CB -0.821 39.741 40.800 -0.395 0.000 0.717 18 D HN 0.490 nan 8.370 nan 0.000 0.348 19 I N 4.204 124.605 120.570 -0.281 0.000 2.236 19 I HA -0.277 3.893 4.170 0.001 0.000 0.249 19 I C 1.538 177.490 176.117 -0.275 0.000 1.102 19 I CA 1.767 62.881 61.300 -0.311 0.000 1.365 19 I CB -0.277 37.451 38.000 -0.453 0.000 1.051 19 I HN 0.623 nan 8.210 nan 0.000 0.420 20 Y N -0.100 120.165 120.300 -0.057 0.000 2.200 20 Y HA -0.141 4.410 4.550 0.001 0.000 0.290 20 Y C 2.829 178.729 175.900 0.001 0.000 1.137 20 Y CA 1.382 59.492 58.100 0.017 0.000 1.163 20 Y CB -1.230 37.241 38.460 0.018 0.000 0.988 20 Y HN 0.106 nan 8.280 nan 0.000 0.518 21 S N -0.310 115.390 115.700 -0.000 0.000 2.368 21 S HA -0.179 4.291 4.470 0.001 0.000 0.225 21 S C 2.204 176.850 174.600 0.076 0.000 1.030 21 S CA 0.924 59.091 58.200 -0.055 0.000 0.999 21 S CB -0.190 62.793 63.200 -0.362 0.000 0.844 21 S HN 0.272 nan 8.310 nan 0.000 0.459 22 R N 1.083 121.622 120.500 0.064 0.000 2.096 22 R HA 0.037 4.378 4.340 0.001 0.000 0.235 22 R C 2.076 178.469 176.300 0.155 0.000 1.127 22 R CA 1.131 57.339 56.100 0.181 0.000 0.968 22 R CB -0.851 29.541 30.300 0.152 0.000 0.861 22 R HN 0.422 nan 8.270 nan 0.000 0.440 23 L N 0.367 121.679 121.223 0.148 0.000 2.217 23 L HA -0.159 4.182 4.340 0.001 0.000 0.211 23 L C 2.348 179.328 176.870 0.183 0.000 1.107 23 L CA 0.236 55.179 54.840 0.172 0.000 0.783 23 L CB -0.348 41.862 42.059 0.251 0.000 0.919 23 L HN 0.138 nan 8.230 nan 0.000 0.442 24 L N 1.010 122.350 121.223 0.195 0.000 2.017 24 L HA -0.231 4.110 4.340 0.001 0.000 0.208 24 L C 2.589 179.599 176.870 0.233 0.000 1.073 24 L CA 1.882 56.843 54.840 0.202 0.000 0.745 24 L CB -0.614 41.547 42.059 0.169 0.000 0.894 24 L HN 0.276 nan 8.230 nan 0.000 0.432 25 K N -1.480 119.060 120.400 0.233 0.000 2.442 25 K HA -0.109 4.211 4.320 0.001 0.000 0.198 25 K C 0.752 177.454 176.600 0.170 0.000 1.044 25 K CA 1.072 57.495 56.287 0.226 0.000 0.948 25 K CB -0.288 32.342 32.500 0.216 0.000 0.762 25 K HN 0.284 nan 8.250 nan 0.000 0.472 26 E N 1.367 121.665 120.200 0.163 0.000 2.444 26 E HA 0.076 4.426 4.350 0.001 0.000 0.191 26 E C -0.423 176.293 176.600 0.194 0.000 1.041 26 E CA -0.098 56.389 56.400 0.145 0.000 0.883 26 E CB 0.053 29.821 29.700 0.114 0.000 1.024 26 E HN 0.285 nan 8.360 nan 0.000 0.470 27 R N -0.712 119.904 120.500 0.194 0.000 3.525 27 R HA -0.132 4.208 4.340 0.001 0.000 0.276 27 R C -0.429 176.019 176.300 0.247 0.000 1.116 27 R CA 0.297 56.513 56.100 0.193 0.000 0.745 27 R CB -2.589 27.799 30.300 0.147 0.000 1.185 27 R HN -0.069 nan 8.270 nan 0.000 0.454 28 V N 1.798 121.832 119.914 0.200 0.000 2.435 28 V HA 0.566 4.686 4.120 0.001 0.000 0.290 28 V C 0.485 176.582 176.094 0.004 0.000 1.030 28 V CA -0.465 61.914 62.300 0.132 0.000 0.881 28 V CB 1.983 33.852 31.823 0.076 0.000 0.983 28 V HN 0.182 nan 8.190 nan 0.000 0.445 29 I N 4.490 125.003 120.570 -0.096 0.000 2.647 29 I HA 0.527 4.698 4.170 0.001 0.000 0.295 29 I C -1.281 174.669 176.117 -0.278 0.000 1.078 29 I CA -0.451 60.790 61.300 -0.098 0.000 1.048 29 I CB 2.412 40.418 38.000 0.010 0.000 1.239 29 I HN 0.420 nan 8.210 nan 0.000 0.421 30 F N 6.046 126.043 119.950 0.078 0.000 2.469 30 F HA 0.471 4.998 4.527 0.001 0.000 0.332 30 F C -0.417 175.394 175.800 0.018 0.000 1.103 30 F CA -0.804 57.232 58.000 0.060 0.000 0.979 30 F CB 1.685 40.652 39.000 -0.055 0.000 1.137 30 F HN 0.090 nan 8.300 nan 0.000 0.463 31 L N 3.610 124.981 121.223 0.246 0.000 2.353 31 L HA 0.582 4.923 4.340 0.001 0.000 0.270 31 L C -0.882 176.078 176.870 0.150 0.000 1.003 31 L CA -0.107 54.821 54.840 0.148 0.000 0.862 31 L CB 0.250 42.378 42.059 0.115 0.000 1.221 31 L HN 0.596 nan 8.230 nan 0.000 0.430 32 T N 3.284 117.898 114.554 0.100 0.000 2.861 32 T HA 0.813 5.164 4.350 0.001 0.000 0.287 32 T C 0.092 174.820 174.700 0.046 0.000 1.003 32 T CA 0.082 62.226 62.100 0.073 0.000 0.977 32 T CB 1.713 70.599 68.868 0.031 0.000 0.996 32 T HN 1.115 nan 8.240 nan 0.000 0.448 33 G N 2.356 111.185 108.800 0.049 0.000 2.693 33 G HA2 -0.151 3.809 3.960 0.001 0.000 0.226 33 G HA3 -0.151 3.809 3.960 0.001 0.000 0.226 33 G C -0.414 174.512 174.900 0.043 0.000 1.354 33 G CA -0.697 44.427 45.100 0.040 0.000 0.873 33 G HN 0.805 nan 8.290 nan 0.000 0.562 34 Q N -0.604 119.219 119.800 0.039 0.000 2.320 34 Q HA 0.356 4.696 4.340 0.001 0.000 0.311 34 Q C 0.843 176.870 176.000 0.043 0.000 1.083 34 Q CA 0.818 56.645 55.803 0.040 0.000 1.001 34 Q CB 0.777 29.537 28.738 0.037 0.000 1.074 34 Q HN 1.845 nan 8.270 nan 0.000 0.379 35 V N 3.973 123.915 119.914 0.046 0.000 2.614 35 V HA 0.550 4.671 4.120 0.001 0.000 0.291 35 V C -0.411 175.707 176.094 0.040 0.000 1.049 35 V CA -0.077 62.252 62.300 0.047 0.000 1.038 35 V CB 1.364 33.222 31.823 0.057 0.000 0.980 35 V HN 0.894 nan 8.190 nan 0.000 0.481 36 E N 3.643 123.866 120.200 0.038 0.000 2.430 36 E HA 0.247 4.598 4.350 0.001 0.000 0.279 36 E C -0.326 176.279 176.600 0.009 0.000 1.003 36 E CA -0.395 56.023 56.400 0.030 0.000 0.801 36 E CB 1.971 31.702 29.700 0.052 0.000 1.313 36 E HN 0.662 nan 8.360 nan 0.000 0.459 37 D N 0.785 121.158 120.400 -0.044 0.000 2.106 37 D HA -0.175 4.465 4.640 0.001 0.000 0.191 37 D C 1.534 177.734 176.300 -0.168 0.000 0.997 37 D CA 2.051 55.965 54.000 -0.144 0.000 0.834 37 D CB -0.316 40.315 40.800 -0.282 0.000 0.956 37 D HN 0.506 nan 8.370 nan 0.000 0.448 38 H N -0.324 118.754 119.070 0.014 0.000 2.357 38 H HA -0.064 4.492 4.556 0.001 0.000 0.301 38 H C 2.131 177.465 175.328 0.009 0.000 1.082 38 H CA 1.670 57.724 56.048 0.010 0.000 1.342 38 H CB -0.210 29.556 29.762 0.006 0.000 1.389 38 H HN 0.208 nan 8.280 nan 0.000 0.511 39 M N -0.004 119.665 119.600 0.115 0.000 2.229 39 M HA 0.088 4.568 4.480 0.001 0.000 0.264 39 M C 2.355 178.684 176.300 0.048 0.000 1.063 39 M CA 1.837 57.176 55.300 0.065 0.000 1.114 39 M CB -0.323 32.307 32.600 0.051 0.000 1.387 39 M HN 0.136 nan 8.290 nan 0.000 0.420 40 A N 0.857 123.700 122.820 0.038 0.000 1.873 40 A HA -0.154 4.166 4.320 0.001 0.000 0.215 40 A C 2.204 179.805 177.584 0.029 0.000 1.186 40 A CA 2.060 54.117 52.037 0.032 0.000 0.616 40 A CB -1.246 17.767 19.000 0.020 0.000 0.823 40 A HN 0.645 nan 8.150 nan 0.000 0.442 41 N N -0.186 118.525 118.700 0.018 0.000 2.137 41 N HA -0.164 4.577 4.740 0.001 0.000 0.190 41 N C 1.506 177.038 175.510 0.037 0.000 1.017 41 N CA 1.680 54.743 53.050 0.022 0.000 0.859 41 N CB -0.450 38.049 38.487 0.020 0.000 1.002 41 N HN 0.362 nan 8.380 nan 0.000 0.428 42 L N 0.159 121.407 121.223 0.042 0.000 2.056 42 L HA 0.061 4.401 4.340 0.001 0.000 0.207 42 L C 2.045 178.936 176.870 0.035 0.000 1.078 42 L CA 1.232 56.092 54.840 0.034 0.000 0.749 42 L CB -0.360 41.714 42.059 0.024 0.000 0.901 42 L HN 0.225 nan 8.230 nan 0.000 0.433 43 I N -1.845 118.749 120.570 0.039 0.000 2.226 43 I HA -0.276 3.894 4.170 0.001 0.000 0.245 43 I C 2.301 178.449 176.117 0.052 0.000 1.100 43 I CA 1.046 62.373 61.300 0.046 0.000 1.374 43 I CB -0.285 37.743 38.000 0.047 0.000 1.057 43 I HN 0.043 nan 8.210 nan 0.000 0.413 44 V N 0.938 120.881 119.914 0.049 0.000 2.295 44 V HA -0.331 3.789 4.120 0.001 0.000 0.246 44 V C 2.713 178.847 176.094 0.066 0.000 1.049 44 V CA 2.078 64.409 62.300 0.052 0.000 1.024 44 V CB -1.044 30.803 31.823 0.040 0.000 0.648 44 V HN 0.513 nan 8.190 nan 0.000 0.447 45 A N -0.848 122.009 122.820 0.063 0.000 1.908 45 A HA -0.320 4.000 4.320 0.001 0.000 0.218 45 A C 2.163 179.818 177.584 0.117 0.000 1.181 45 A CA 2.180 54.264 52.037 0.078 0.000 0.627 45 A CB -0.505 18.526 19.000 0.051 0.000 0.818 45 A HN 0.660 nan 8.150 nan 0.000 0.445 46 Q N -0.990 118.869 119.800 0.099 0.000 2.079 46 Q HA -0.098 4.242 4.340 0.001 0.000 0.200 46 Q C 2.221 178.328 176.000 0.178 0.000 0.974 46 Q CA 1.653 57.543 55.803 0.144 0.000 0.840 46 Q CB -0.288 28.508 28.738 0.098 0.000 0.898 46 Q HN 0.737 nan 8.270 nan 0.000 0.430 47 M N 0.209 119.876 119.600 0.111 0.000 2.175 47 M HA -0.145 4.336 4.480 0.001 0.000 0.264 47 M C 2.086 178.441 176.300 0.091 0.000 1.063 47 M CA 1.242 56.591 55.300 0.083 0.000 1.119 47 M CB -0.255 32.374 32.600 0.049 0.000 1.377 47 M HN 0.220 nan 8.290 nan 0.000 0.415 48 L N -0.827 120.465 121.223 0.115 0.000 2.056 48 L HA -0.192 4.149 4.340 0.001 0.000 0.207 48 L C 2.565 179.506 176.870 0.118 0.000 1.078 48 L CA 1.277 56.185 54.840 0.112 0.000 0.749 48 L CB -0.688 41.440 42.059 0.115 0.000 0.901 48 L HN 0.235 nan 8.230 nan 0.000 0.433 49 F N 0.746 120.717 119.950 0.035 0.000 2.134 49 F HA -0.213 4.315 4.527 0.001 0.000 0.299 49 F C 2.216 178.034 175.800 0.030 0.000 1.097 49 F CA 1.453 59.474 58.000 0.035 0.000 1.264 49 F CB -0.142 38.883 39.000 0.041 0.000 1.001 49 F HN -0.123 nan 8.300 nan 0.000 0.479 50 L N 0.162 121.376 121.223 -0.015 0.000 2.046 50 L HA -0.212 4.129 4.340 0.001 0.000 0.208 50 L C 2.570 179.339 176.870 -0.169 0.000 1.077 50 L CA 1.958 56.721 54.840 -0.128 0.000 0.747 50 L CB -0.969 41.102 42.059 0.019 0.000 0.896 50 L HN 0.264 nan 8.230 nan 0.000 0.432 51 E N 0.513 120.655 120.200 -0.097 0.000 2.085 51 E HA -0.264 4.086 4.350 0.001 0.000 0.194 51 E C 2.171 178.699 176.600 -0.119 0.000 0.994 51 E CA 1.341 57.687 56.400 -0.091 0.000 0.801 51 E CB 0.060 29.732 29.700 -0.045 0.000 0.743 51 E HN 0.464 nan 8.360 nan 0.000 0.453 52 A N 1.414 124.146 122.820 -0.147 0.000 1.877 52 A HA -0.194 4.127 4.320 0.001 0.000 0.216 52 A C 1.999 179.461 177.584 -0.204 0.000 1.186 52 A CA 1.482 53.429 52.037 -0.151 0.000 0.620 52 A CB -0.463 18.457 19.000 -0.133 0.000 0.822 52 A HN 0.226 nan 8.150 nan 0.000 0.443 53 E N -0.326 119.667 120.200 -0.345 0.000 2.160 53 E HA -0.126 4.224 4.350 0.001 0.000 0.195 53 E C 0.112 176.616 176.600 -0.160 0.000 0.991 53 E CA 0.939 57.161 56.400 -0.296 0.000 0.810 53 E CB -0.122 29.327 29.700 -0.417 0.000 0.742 53 E HN 0.571 nan 8.360 nan 0.000 0.466 54 N N -1.441 117.174 118.700 -0.142 0.000 3.127 54 N HA 0.060 4.800 4.740 0.001 0.000 0.239 54 N C -2.638 172.818 175.510 -0.090 0.000 1.200 54 N CA -0.992 52.002 53.050 -0.093 0.000 0.924 54 N CB 1.398 39.842 38.487 -0.072 0.000 1.583 54 N HN -0.318 nan 8.380 nan 0.000 0.645 55 P HA 0.015 nan 4.420 nan 0.000 0.222 55 P C 0.460 177.712 177.300 -0.080 0.000 1.147 55 P CA 1.141 64.192 63.100 -0.082 0.000 0.790 55 P CB 0.681 32.336 31.700 -0.075 0.000 0.780 56 E N -0.879 119.280 120.200 -0.069 0.000 2.251 56 E HA 0.068 4.419 4.350 0.001 0.000 0.194 56 E C 0.469 177.032 176.600 -0.063 0.000 0.964 56 E CA 0.506 56.868 56.400 -0.062 0.000 0.868 56 E CB -0.231 29.441 29.700 -0.048 0.000 0.828 56 E HN 0.186 nan 8.360 nan 0.000 0.481 57 K N 1.756 122.120 120.400 -0.060 0.000 2.326 57 K HA 0.065 4.385 4.320 0.001 0.000 0.275 57 K C -0.423 176.113 176.600 -0.108 0.000 1.018 57 K CA -0.382 55.870 56.287 -0.057 0.000 0.962 57 K CB 0.493 32.976 32.500 -0.027 0.000 0.953 57 K HN 0.008 nan 8.250 nan 0.000 0.475 58 D N 1.574 121.885 120.400 -0.149 0.000 2.390 58 D HA 0.075 4.716 4.640 0.001 0.000 0.236 58 D C 0.113 176.142 176.300 -0.452 0.000 1.189 58 D CA 0.439 54.256 54.000 -0.305 0.000 0.887 58 D CB 0.505 41.063 40.800 -0.403 0.000 1.198 58 D HN 0.255 nan 8.370 nan 0.000 0.444 59 I N 0.774 121.027 120.570 -0.528 0.000 2.646 59 I HA 0.281 4.452 4.170 0.001 0.000 0.299 59 I C -0.939 174.784 176.117 -0.656 0.000 1.036 59 I CA -0.939 60.096 61.300 -0.441 0.000 1.074 59 I CB 1.427 39.310 38.000 -0.195 0.000 1.258 59 I HN 0.194 nan 8.210 nan 0.000 0.430 60 Y N 5.226 125.507 120.300 -0.031 0.000 2.328 60 Y HA 0.524 5.074 4.550 0.001 0.000 0.336 60 Y C -0.504 175.336 175.900 -0.100 0.000 0.960 60 Y CA -0.830 57.221 58.100 -0.081 0.000 1.134 60 Y CB 1.607 40.021 38.460 -0.076 0.000 1.166 60 Y HN 0.300 nan 8.280 nan 0.000 0.464 61 L N 4.779 125.979 121.223 -0.039 0.000 2.294 61 L HA 0.523 4.863 4.340 0.001 0.000 0.283 61 L C -1.641 175.181 176.870 -0.081 0.000 1.015 61 L CA -0.784 54.033 54.840 -0.039 0.000 0.831 61 L CB 0.065 42.106 42.059 -0.031 0.000 1.217 61 L HN 0.473 nan 8.230 nan 0.000 0.420 62 Y N 5.617 125.864 120.300 -0.090 0.000 2.316 62 Y HA 0.503 5.053 4.550 0.001 0.000 0.331 62 Y C 0.122 176.083 175.900 0.103 0.000 1.083 62 Y CA 0.042 58.153 58.100 0.018 0.000 1.206 62 Y CB 0.970 39.442 38.460 0.020 0.000 1.195 62 Y HN 0.427 nan 8.280 nan 0.000 0.497 63 I N 3.915 124.614 120.570 0.216 0.000 2.418 63 I HA 0.282 4.452 4.170 0.001 0.000 0.287 63 I C -0.715 175.501 176.117 0.165 0.000 1.008 63 I CA -0.714 60.685 61.300 0.165 0.000 1.104 63 I CB 1.595 39.651 38.000 0.093 0.000 1.264 63 I HN 0.546 nan 8.210 nan 0.000 0.438 64 N N 4.479 123.272 118.700 0.154 0.000 2.621 64 N HA 0.374 5.115 4.740 0.001 0.000 0.271 64 N C -1.697 173.870 175.510 0.094 0.000 1.181 64 N CA -0.151 52.973 53.050 0.123 0.000 0.805 64 N CB 1.524 40.089 38.487 0.129 0.000 1.351 64 N HN 0.578 nan 8.380 nan 0.000 0.539 65 S N 2.699 118.446 115.700 0.078 0.000 2.550 65 S HA 0.632 5.102 4.470 0.001 0.000 0.270 65 S C -2.556 172.074 174.600 0.050 0.000 1.145 65 S CA -1.073 57.166 58.200 0.063 0.000 0.852 65 S CB 1.728 64.968 63.200 0.067 0.000 1.119 65 S HN 0.364 nan 8.310 nan 0.000 0.465 66 P HA 0.335 nan 4.420 nan 0.000 0.261 66 P C 0.772 178.077 177.300 0.009 0.000 1.268 66 P CA 0.736 63.854 63.100 0.030 0.000 0.833 66 P CB 0.121 31.846 31.700 0.042 0.000 1.231 67 G N -1.172 107.641 108.800 0.021 0.000 2.384 67 G HA2 0.322 4.282 3.960 0.001 0.000 0.204 67 G HA3 0.322 4.282 3.960 0.001 0.000 0.204 67 G C -0.354 174.571 174.900 0.041 0.000 1.237 67 G CA -0.305 44.808 45.100 0.022 0.000 1.060 67 G HN 0.561 nan 8.290 nan 0.000 0.514 68 G N -2.725 106.103 108.800 0.047 0.000 2.398 68 G HA2 0.525 4.485 3.960 0.001 0.000 0.251 68 G HA3 0.525 4.485 3.960 0.001 0.000 0.251 68 G C -0.684 174.236 174.900 0.034 0.000 1.277 68 G CA 0.542 45.667 45.100 0.043 0.000 0.927 68 G HN 1.809 nan 8.290 nan 0.000 0.477 69 V N 2.271 122.200 119.914 0.026 0.000 2.450 69 V HA 0.110 4.230 4.120 0.001 0.000 0.281 69 V C 2.039 178.133 176.094 0.000 0.000 1.019 69 V CA 0.399 62.707 62.300 0.012 0.000 1.062 69 V CB 0.343 32.173 31.823 0.011 0.000 0.979 69 V HN 0.581 nan 8.190 nan 0.000 0.477 70 I N 3.751 124.308 120.570 -0.021 0.000 2.151 70 I HA -0.273 3.898 4.170 0.001 0.000 0.243 70 I C 2.620 178.709 176.117 -0.047 0.000 1.080 70 I CA 2.223 63.488 61.300 -0.058 0.000 1.339 70 I CB -0.394 37.547 38.000 -0.098 0.000 1.039 70 I HN 0.841 nan 8.210 nan 0.000 0.409 71 T N 0.238 114.773 114.554 -0.033 0.000 2.759 71 T HA -0.177 4.174 4.350 0.001 0.000 0.269 71 T C 1.891 176.589 174.700 -0.004 0.000 1.042 71 T CA 1.619 63.706 62.100 -0.022 0.000 1.140 71 T CB -0.115 68.741 68.868 -0.021 0.000 0.864 71 T HN 0.442 nan 8.240 nan 0.000 0.455 72 A N 0.764 123.583 122.820 -0.001 0.000 1.877 72 A HA 0.197 4.518 4.320 0.001 0.000 0.216 72 A C 2.710 180.318 177.584 0.040 0.000 1.186 72 A CA 1.917 53.959 52.037 0.008 0.000 0.620 72 A CB -1.564 17.438 19.000 0.004 0.000 0.822 72 A HN 0.607 nan 8.150 nan 0.000 0.443 73 G N -0.806 108.025 108.800 0.052 0.000 2.442 73 G HA2 -0.231 3.730 3.960 0.001 0.000 0.219 73 G HA3 -0.231 3.730 3.960 0.001 0.000 0.219 73 G C 1.447 176.444 174.900 0.161 0.000 1.141 73 G CA 1.375 46.539 45.100 0.106 0.000 0.763 73 G HN 0.348 nan 8.290 nan 0.000 0.554 74 M N 2.031 121.697 119.600 0.110 0.000 2.296 74 M HA -0.047 4.434 4.480 0.001 0.000 0.265 74 M C 2.869 179.276 176.300 0.178 0.000 1.064 74 M CA 1.459 56.854 55.300 0.158 0.000 1.109 74 M CB -1.123 31.505 32.600 0.047 0.000 1.396 74 M HN 0.431 nan 8.290 nan 0.000 0.430 75 S N 0.263 116.025 115.700 0.102 0.000 2.402 75 S HA -0.067 4.403 4.470 0.001 0.000 0.229 75 S C 1.961 176.615 174.600 0.089 0.000 1.021 75 S CA 0.901 59.144 58.200 0.072 0.000 0.974 75 S CB -0.736 62.483 63.200 0.031 0.000 0.800 75 S HN 0.473 nan 8.310 nan 0.000 0.484 76 I N 0.048 120.685 120.570 0.111 0.000 2.235 76 I HA -0.051 4.119 4.170 0.001 0.000 0.241 76 I C 2.500 178.686 176.117 0.115 0.000 1.085 76 I CA 1.424 62.783 61.300 0.098 0.000 1.378 76 I CB -0.536 37.524 38.000 0.100 0.000 1.076 76 I HN 0.249 nan 8.210 nan 0.000 0.415 77 Y N 2.141 122.484 120.300 0.072 0.000 2.081 77 Y HA -0.375 4.176 4.550 0.001 0.000 0.280 77 Y C 2.144 178.086 175.900 0.071 0.000 1.163 77 Y CA 2.103 60.249 58.100 0.075 0.000 1.135 77 Y CB -0.345 38.232 38.460 0.194 0.000 0.970 77 Y HN 0.186 nan 8.280 nan 0.000 0.498 78 D N -1.035 119.510 120.400 0.242 0.000 2.178 78 D HA -0.130 4.510 4.640 0.001 0.000 0.202 78 D C 2.149 178.484 176.300 0.058 0.000 0.974 78 D CA 1.784 55.873 54.000 0.148 0.000 0.841 78 D CB -0.352 40.545 40.800 0.161 0.000 0.953 78 D HN 0.396 nan 8.370 nan 0.000 0.478 79 T N 0.405 114.989 114.554 0.050 0.000 2.821 79 T HA -0.081 4.269 4.350 0.001 0.000 0.267 79 T C 2.084 176.813 174.700 0.048 0.000 1.046 79 T CA 0.751 62.892 62.100 0.067 0.000 1.139 79 T CB -0.075 68.825 68.868 0.053 0.000 0.871 79 T HN 0.151 nan 8.240 nan 0.000 0.454 80 M N 0.973 120.547 119.600 -0.044 0.000 2.065 80 M HA -0.162 4.318 4.480 0.001 0.000 0.259 80 M C 2.615 178.855 176.300 -0.100 0.000 1.069 80 M CA 1.494 56.732 55.300 -0.103 0.000 1.110 80 M CB -0.435 32.043 32.600 -0.204 0.000 1.328 80 M HN 0.108 nan 8.290 nan 0.000 0.405 81 Q N -0.470 119.249 119.800 -0.136 0.000 2.124 81 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 81 Q C 1.928 177.942 176.000 0.023 0.000 0.977 81 Q CA 1.585 57.340 55.803 -0.080 0.000 0.850 81 Q CB -0.850 27.834 28.738 -0.090 0.000 0.901 81 Q HN 0.520 nan 8.270 nan 0.000 0.429 82 F N 2.092 122.002 119.950 -0.067 0.000 2.163 82 F HA 0.003 4.530 4.527 0.001 0.000 0.297 82 F C 1.260 177.036 175.800 -0.041 0.000 1.094 82 F CA 0.021 57.997 58.000 -0.039 0.000 1.290 82 F CB 0.009 38.997 39.000 -0.021 0.000 1.017 82 F HN 0.007 nan 8.300 nan 0.000 0.483 83 I N -0.377 120.201 120.570 0.015 0.000 2.836 83 I HA 0.040 4.210 4.170 0.001 0.000 0.285 83 I C 1.008 177.020 176.117 -0.175 0.000 1.174 83 I CA -0.503 60.740 61.300 -0.096 0.000 1.405 83 I CB 0.849 38.852 38.000 0.006 0.000 1.385 83 I HN 0.071 nan 8.210 nan 0.000 0.594 84 K N 3.008 123.297 120.400 -0.186 0.000 2.025 84 K HA 0.074 4.394 4.320 0.001 0.000 0.207 84 K C -1.617 174.909 176.600 -0.123 0.000 1.049 84 K CA 0.478 56.668 56.287 -0.162 0.000 0.933 84 K CB -1.655 30.757 32.500 -0.148 0.000 0.714 84 K HN 0.618 nan 8.250 nan 0.000 0.438 85 P HA 0.040 nan 4.420 nan 0.000 0.271 85 P C -0.959 176.269 177.300 -0.121 0.000 1.233 85 P CA 0.088 63.121 63.100 -0.111 0.000 0.764 85 P CB 0.558 32.192 31.700 -0.110 0.000 0.825 86 D N 1.862 122.189 120.400 -0.123 0.000 2.525 86 D HA 0.032 4.672 4.640 0.001 0.000 0.235 86 D C 0.093 176.293 176.300 -0.166 0.000 1.137 86 D CA 0.505 54.427 54.000 -0.129 0.000 0.868 86 D CB 0.385 41.116 40.800 -0.116 0.000 1.180 86 D HN 0.034 nan 8.370 nan 0.000 0.465 87 V N 2.322 122.143 119.914 -0.156 0.000 2.347 87 V HA 0.220 4.340 4.120 0.001 0.000 0.280 87 V C 0.441 176.439 176.094 -0.160 0.000 1.021 87 V CA -0.608 61.590 62.300 -0.170 0.000 0.847 87 V CB 1.455 33.197 31.823 -0.136 0.000 0.990 87 V HN 0.468 nan 8.190 nan 0.000 0.444 88 S N 4.072 119.664 115.700 -0.179 0.000 2.554 88 S HA 0.647 5.117 4.470 0.001 0.000 0.278 88 S C 0.149 174.725 174.600 -0.041 0.000 1.242 88 S CA -0.370 57.789 58.200 -0.069 0.000 1.051 88 S CB 0.978 64.206 63.200 0.047 0.000 0.986 88 S HN 0.960 nan 8.310 nan 0.000 0.502 89 T N 2.440 116.980 114.554 -0.022 0.000 2.807 89 T HA 0.721 5.071 4.350 0.001 0.000 0.279 89 T C -0.570 174.142 174.700 0.020 0.000 0.993 89 T CA -0.692 61.383 62.100 -0.042 0.000 0.970 89 T CB 0.610 69.432 68.868 -0.077 0.000 0.950 89 T HN 0.469 nan 8.240 nan 0.000 0.441 90 I N 2.390 122.910 120.570 -0.083 0.000 2.478 90 I HA 0.393 4.564 4.170 0.001 0.000 0.287 90 I C -0.076 176.032 176.117 -0.014 0.000 1.042 90 I CA -0.853 60.400 61.300 -0.078 0.000 1.067 90 I CB 1.809 39.551 38.000 -0.429 0.000 1.233 90 I HN 0.864 nan 8.210 nan 0.000 0.431 91 C N 9.021 128.360 119.300 0.066 0.000 2.307 91 C HA 0.820 5.280 4.460 0.001 0.000 0.340 91 C C 0.100 175.168 174.990 0.131 0.000 1.275 91 C CA -0.533 58.544 59.018 0.098 0.000 1.811 91 C CB -0.392 27.396 27.740 0.080 0.000 2.372 91 C HN 0.833 nan 8.230 nan 0.000 0.531 92 M N 6.158 125.857 119.600 0.166 0.000 2.457 92 M HA 0.700 5.181 4.480 0.001 0.000 0.300 92 M C 0.610 176.989 176.300 0.131 0.000 1.141 92 M CA 0.355 55.754 55.300 0.165 0.000 0.901 92 M CB 1.693 34.432 32.600 0.231 0.000 1.687 92 M HN 1.109 nan 8.290 nan 0.000 0.449 93 G N 2.371 111.232 108.800 0.102 0.000 4.766 93 G HA2 -0.284 3.677 3.960 0.001 0.000 0.314 93 G HA3 -0.284 3.677 3.960 0.001 0.000 0.314 93 G C -0.290 174.660 174.900 0.083 0.000 1.427 93 G CA 0.865 46.015 45.100 0.083 0.000 1.024 93 G HN 1.293 nan 8.290 nan 0.000 0.754 94 Q N -1.135 118.717 119.800 0.088 0.000 2.575 94 Q HA 0.726 5.067 4.340 0.001 0.000 0.290 94 Q C -1.031 175.015 176.000 0.077 0.000 0.963 94 Q CA -0.399 55.455 55.803 0.086 0.000 0.783 94 Q CB 1.855 30.647 28.738 0.090 0.000 1.467 94 Q HN 2.080 nan 8.270 nan 0.000 0.402 95 A N 0.720 123.577 122.820 0.063 0.000 2.679 95 A HA 0.788 5.108 4.320 0.001 0.000 0.288 95 A C -1.142 176.447 177.584 0.008 0.000 1.160 95 A CA 0.026 52.089 52.037 0.043 0.000 0.763 95 A CB 0.839 19.865 19.000 0.043 0.000 1.270 95 A HN 0.909 nan 8.150 nan 0.000 0.417 96 A N 1.593 124.401 122.820 -0.019 0.000 2.340 96 A HA 0.895 5.215 4.320 0.001 0.000 0.331 96 A C 0.913 178.393 177.584 -0.174 0.000 1.140 96 A CA 0.356 52.324 52.037 -0.115 0.000 0.801 96 A CB 0.374 19.310 19.000 -0.107 0.000 1.234 96 A HN 2.099 nan 8.150 nan 0.000 0.469 97 S N 0.203 115.688 115.700 -0.357 0.000 4.054 97 S HA -0.374 4.097 4.470 0.001 0.000 0.618 97 S C 1.449 176.011 174.600 -0.063 0.000 2.026 97 S CA 1.876 59.838 58.200 -0.397 0.000 4.205 97 S CB -1.379 61.543 63.200 -0.464 0.000 0.233 97 S HN 1.701 nan 8.310 nan 0.000 0.612 98 M N 3.020 122.624 119.600 0.007 0.000 2.260 98 M HA 0.003 4.483 4.480 0.001 0.000 0.261 98 M C 1.911 178.308 176.300 0.162 0.000 1.066 98 M CA 2.522 57.886 55.300 0.107 0.000 1.082 98 M CB -1.209 31.433 32.600 0.070 0.000 1.388 98 M HN 0.636 nan 8.290 nan 0.000 0.419 99 G N -0.920 107.927 108.800 0.078 0.000 2.421 99 G HA2 -0.121 3.839 3.960 0.001 0.000 0.216 99 G HA3 -0.121 3.839 3.960 0.001 0.000 0.216 99 G C 1.554 176.493 174.900 0.065 0.000 1.171 99 G CA 0.944 46.086 45.100 0.071 0.000 0.775 99 G HN 0.663 nan 8.290 nan 0.000 0.543 100 A N 0.267 123.115 122.820 0.046 0.000 1.933 100 A HA 0.070 4.390 4.320 0.001 0.000 0.218 100 A C 2.163 179.784 177.584 0.062 0.000 1.175 100 A CA 1.580 53.637 52.037 0.034 0.000 0.628 100 A CB -0.541 18.457 19.000 -0.003 0.000 0.814 100 A HN 0.394 nan 8.150 nan 0.000 0.444 101 F N 0.642 120.582 119.950 -0.018 0.000 2.075 101 F HA -0.140 4.387 4.527 0.001 0.000 0.297 101 F C 1.866 177.678 175.800 0.020 0.000 1.113 101 F CA 1.819 59.819 58.000 -0.000 0.000 1.218 101 F CB -0.329 38.663 39.000 -0.013 0.000 0.984 101 F HN 0.131 nan 8.300 nan 0.000 0.472 102 L N -0.361 120.854 121.223 -0.014 0.000 2.275 102 L HA -0.171 4.169 4.340 0.001 0.000 0.215 102 L C 2.296 179.078 176.870 -0.147 0.000 1.119 102 L CA 0.439 55.231 54.840 -0.080 0.000 0.790 102 L CB -0.673 41.428 42.059 0.071 0.000 0.919 102 L HN 0.303 nan 8.230 nan 0.000 0.443 103 L N -0.428 120.733 121.223 -0.102 0.000 1.988 103 L HA -0.192 4.148 4.340 0.001 0.000 0.207 103 L C 2.492 179.264 176.870 -0.163 0.000 1.071 103 L CA 2.193 56.977 54.840 -0.093 0.000 0.744 103 L CB -0.879 41.160 42.059 -0.033 0.000 0.893 103 L HN 0.072 nan 8.230 nan 0.000 0.433 104 T N -0.974 113.465 114.554 -0.191 0.000 3.051 104 T HA -0.035 4.315 4.350 0.001 0.000 0.269 104 T C 1.491 175.929 174.700 -0.437 0.000 1.127 104 T CA 0.898 62.870 62.100 -0.213 0.000 1.107 104 T CB -0.309 68.492 68.868 -0.111 0.000 0.898 104 T HN 0.502 nan 8.240 nan 0.000 0.517 105 A N 0.156 122.624 122.820 -0.586 0.000 2.251 105 A HA 0.531 4.852 4.320 0.001 0.000 0.209 105 A C 1.329 178.616 177.584 -0.494 0.000 1.187 105 A CA 0.231 51.756 52.037 -0.854 0.000 0.823 105 A CB -0.493 18.123 19.000 -0.641 0.000 0.846 105 A HN 0.542 nan 8.150 nan 0.000 0.486 106 G N -0.798 107.815 108.800 -0.312 0.000 2.606 106 G HA2 0.458 4.418 3.960 0.001 0.000 0.252 106 G HA3 0.458 4.418 3.960 0.001 0.000 0.252 106 G C 0.428 175.229 174.900 -0.165 0.000 1.206 106 G CA 0.045 45.017 45.100 -0.212 0.000 0.861 106 G HN 0.834 nan 8.290 nan 0.000 0.561 107 A N 0.825 123.563 122.820 -0.136 0.000 2.561 107 A HA 0.335 4.655 4.320 0.001 0.000 0.251 107 A C 0.911 178.435 177.584 -0.101 0.000 1.062 107 A CA 0.074 52.051 52.037 -0.100 0.000 0.761 107 A CB -0.022 18.917 19.000 -0.101 0.000 0.986 107 A HN 0.709 nan 8.150 nan 0.000 0.510 108 K N 2.463 122.825 120.400 -0.064 0.000 2.530 108 K HA 0.253 4.573 4.320 0.001 0.000 0.280 108 K C 1.375 177.914 176.600 -0.101 0.000 1.004 108 K CA 1.808 58.052 56.287 -0.070 0.000 1.071 108 K CB -0.318 32.158 32.500 -0.041 0.000 0.876 108 K HN 1.772 nan 8.250 nan 0.000 0.487 109 G N 4.291 113.005 108.800 -0.143 0.000 2.420 109 G HA2 -0.292 3.668 3.960 0.001 0.000 0.221 109 G HA3 -0.292 3.668 3.960 0.001 0.000 0.221 109 G C 0.150 174.869 174.900 -0.302 0.000 1.117 109 G CA 0.288 45.292 45.100 -0.159 0.000 0.657 109 G HN 0.589 nan 8.290 nan 0.000 0.512 110 K N 1.168 121.393 120.400 -0.291 0.000 2.684 110 K HA 0.341 4.661 4.320 0.001 0.000 0.215 110 K C 0.373 176.604 176.600 -0.614 0.000 1.073 110 K CA -0.158 55.905 56.287 -0.374 0.000 1.197 110 K CB 0.401 32.866 32.500 -0.059 0.000 0.955 110 K HN 0.297 nan 8.250 nan 0.000 0.473 111 R N 0.913 120.939 120.500 -0.791 0.000 2.343 111 R HA 0.411 4.752 4.340 0.001 0.000 0.320 111 R C -0.927 174.973 176.300 -0.667 0.000 0.956 111 R CA -0.465 55.328 56.100 -0.512 0.000 0.836 111 R CB 0.768 30.900 30.300 -0.281 0.000 1.151 111 R HN -0.036 nan 8.270 nan 0.000 0.450 112 F N 0.530 120.455 119.950 -0.042 0.000 2.593 112 F HA 0.550 5.078 4.527 0.001 0.000 0.320 112 F C -0.085 175.704 175.800 -0.018 0.000 1.060 112 F CA -0.960 57.024 58.000 -0.027 0.000 0.940 112 F CB 1.722 40.700 39.000 -0.037 0.000 1.268 112 F HN 0.305 nan 8.300 nan 0.000 0.475 113 C N 2.268 121.704 119.300 0.227 0.000 2.547 113 C HA 0.684 5.144 4.460 0.001 0.000 0.313 113 C C -0.626 174.442 174.990 0.131 0.000 1.191 113 C CA -0.695 58.407 59.018 0.140 0.000 1.474 113 C CB 1.224 29.027 27.740 0.104 0.000 2.081 113 C HN 0.516 nan 8.230 nan 0.000 0.476 114 L N 5.132 126.419 121.223 0.107 0.000 2.436 114 L HA 0.334 4.674 4.340 0.001 0.000 0.265 114 L C -1.215 175.702 176.870 0.079 0.000 1.168 114 L CA -1.528 53.366 54.840 0.089 0.000 0.815 114 L CB 0.241 42.357 42.059 0.095 0.000 1.109 114 L HN 0.456 nan 8.230 nan 0.000 0.462 115 P HA -0.192 nan 4.420 nan 0.000 0.218 115 P C 0.078 177.409 177.300 0.051 0.000 1.154 115 P CA 1.676 64.810 63.100 0.057 0.000 0.872 115 P CB 0.146 31.875 31.700 0.048 0.000 0.790 116 N N -2.074 116.657 118.700 0.051 0.000 2.273 116 N HA 0.114 4.854 4.740 0.001 0.000 0.231 116 N C -0.431 175.109 175.510 0.050 0.000 1.134 116 N CA -0.100 52.976 53.050 0.043 0.000 0.856 116 N CB 0.124 38.632 38.487 0.034 0.000 1.068 116 N HN -0.018 nan 8.380 nan 0.000 0.510 117 S N 0.790 116.528 115.700 0.063 0.000 2.585 117 S HA 0.306 4.777 4.470 0.001 0.000 0.273 117 S C 0.344 174.986 174.600 0.069 0.000 1.339 117 S CA -0.122 58.121 58.200 0.072 0.000 1.028 117 S CB 0.935 64.184 63.200 0.083 0.000 0.906 117 S HN 0.189 nan 8.310 nan 0.000 0.528 118 R N 1.304 121.853 120.500 0.080 0.000 2.480 118 R HA 0.592 4.932 4.340 0.001 0.000 0.306 118 R C -1.456 174.916 176.300 0.120 0.000 0.958 118 R CA -0.391 55.771 56.100 0.103 0.000 0.861 118 R CB 1.224 31.588 30.300 0.108 0.000 1.171 118 R HN 0.441 nan 8.270 nan 0.000 0.445 119 V N 4.427 124.408 119.914 0.112 0.000 2.547 119 V HA 0.589 4.709 4.120 0.001 0.000 0.299 119 V C -0.140 175.978 176.094 0.039 0.000 1.040 119 V CA -0.659 61.678 62.300 0.061 0.000 0.913 119 V CB 1.825 33.665 31.823 0.028 0.000 0.992 119 V HN 0.656 nan 8.190 nan 0.000 0.449 120 M N 6.593 126.147 119.600 -0.076 0.000 2.224 120 M HA 0.563 5.044 4.480 0.001 0.000 0.281 120 M C -1.407 174.714 176.300 -0.298 0.000 1.025 120 M CA -0.408 54.722 55.300 -0.284 0.000 0.954 120 M CB 1.754 34.031 32.600 -0.538 0.000 1.639 120 M HN 0.780 nan 8.290 nan 0.000 0.461 121 I N 2.372 122.780 120.570 -0.270 0.000 2.750 121 I HA 0.790 4.960 4.170 0.001 0.000 0.308 121 I C -0.969 175.071 176.117 -0.129 0.000 1.016 121 I CA -0.441 60.745 61.300 -0.190 0.000 1.098 121 I CB 2.294 40.244 38.000 -0.083 0.000 1.279 121 I HN 0.905 nan 8.210 nan 0.000 0.454 122 H N 1.869 120.885 119.070 -0.090 0.000 2.917 122 H HA 0.338 4.894 4.556 0.001 0.000 0.299 122 H C -1.850 173.442 175.328 -0.061 0.000 1.418 122 H CA -1.223 54.773 56.048 -0.087 0.000 1.138 122 H CB 1.193 30.889 29.762 -0.110 0.000 1.830 122 H HN 0.807 nan 8.280 nan 0.000 0.514 123 Q N 0.565 120.382 119.800 0.028 0.000 2.260 123 Q HA 0.496 4.837 4.340 0.001 0.000 0.238 123 Q C -2.639 173.245 176.000 -0.194 0.000 0.948 123 Q CA -1.903 53.865 55.803 -0.058 0.000 0.895 123 Q CB 0.899 29.595 28.738 -0.071 0.000 1.218 123 Q HN 0.326 nan 8.270 nan 0.000 0.470 124 P HA 0.014 nan 4.420 nan 0.000 0.267 124 P C -1.145 176.055 177.300 -0.168 0.000 1.200 124 P CA 0.260 63.280 63.100 -0.133 0.000 0.772 124 P CB 0.401 32.044 31.700 -0.094 0.000 0.855 125 L N 1.677 122.810 121.223 -0.150 0.000 2.342 125 L HA 0.884 5.224 4.340 0.001 0.000 0.271 125 L C 0.828 177.664 176.870 -0.056 0.000 1.008 125 L CA -0.139 54.628 54.840 -0.121 0.000 0.818 125 L CB 2.194 44.172 42.059 -0.135 0.000 1.296 125 L HN 0.546 nan 8.230 nan 0.000 0.427 126 G N -0.031 108.750 108.800 -0.032 0.000 2.554 126 G HA2 0.697 4.657 3.960 0.001 0.000 0.306 126 G HA3 0.697 4.657 3.960 0.001 0.000 0.306 126 G C -1.543 173.367 174.900 0.017 0.000 1.320 126 G CA -0.174 44.927 45.100 0.002 0.000 0.800 126 G HN 0.837 nan 8.290 nan 0.000 0.481 127 G N -1.478 107.351 108.800 0.048 0.000 2.682 127 G HA2 0.583 4.544 3.960 0.001 0.000 0.300 127 G HA3 0.583 4.544 3.960 0.001 0.000 0.300 127 G C -2.248 172.712 174.900 0.099 0.000 1.396 127 G CA -0.389 44.742 45.100 0.052 0.000 1.104 127 G HN 0.958 nan 8.290 nan 0.000 0.587 128 Y N 1.117 121.394 120.300 -0.039 0.000 2.570 128 Y HA 0.767 5.317 4.550 0.001 0.000 0.345 128 Y C -0.593 175.266 175.900 -0.067 0.000 1.014 128 Y CA -0.775 57.280 58.100 -0.075 0.000 1.063 128 Y CB 2.367 40.775 38.460 -0.086 0.000 1.272 128 Y HN 0.438 nan 8.280 nan 0.000 0.477 129 Q N 2.698 121.916 119.800 -0.971 0.000 2.289 129 Q HA 0.645 4.986 4.340 0.001 0.000 0.270 129 Q C -0.743 174.832 176.000 -0.708 0.000 1.038 129 Q CA -0.351 55.115 55.803 -0.562 0.000 0.812 129 Q CB 2.232 30.747 28.738 -0.372 0.000 1.300 129 Q HN 1.044 nan 8.270 nan 0.000 0.427 130 G N 1.234 109.894 108.800 -0.233 0.000 2.350 130 G HA2 -0.003 3.958 3.960 0.001 0.000 0.276 130 G HA3 -0.003 3.958 3.960 0.001 0.000 0.276 130 G C -1.356 173.581 174.900 0.062 0.000 1.313 130 G CA -0.918 44.145 45.100 -0.061 0.000 0.903 130 G HN 0.384 nan 8.290 nan 0.000 0.490 131 Q N -0.030 119.826 119.800 0.094 0.000 2.392 131 Q HA 0.430 4.771 4.340 0.001 0.000 0.262 131 Q C 1.714 177.772 176.000 0.097 0.000 1.003 131 Q CA 0.259 56.107 55.803 0.075 0.000 0.888 131 Q CB 1.427 30.203 28.738 0.064 0.000 1.260 131 Q HN 0.947 nan 8.270 nan 0.000 0.435 132 A N 2.426 125.284 122.820 0.063 0.000 1.948 132 A HA -0.222 4.099 4.320 0.001 0.000 0.220 132 A C 1.986 179.600 177.584 0.049 0.000 1.177 132 A CA 2.345 54.416 52.037 0.056 0.000 0.636 132 A CB -0.713 18.308 19.000 0.035 0.000 0.815 132 A HN 0.855 nan 8.150 nan 0.000 0.449 133 T N 0.138 114.717 114.554 0.042 0.000 2.788 133 T HA -0.121 4.229 4.350 0.001 0.000 0.268 133 T C 1.387 176.103 174.700 0.026 0.000 1.044 133 T CA 1.497 63.613 62.100 0.027 0.000 1.139 133 T CB -0.357 68.525 68.868 0.024 0.000 0.867 133 T HN 0.511 nan 8.240 nan 0.000 0.454 134 D N 0.976 121.412 120.400 0.059 0.000 2.123 134 D HA 0.075 4.715 4.640 0.001 0.000 0.200 134 D C 2.169 178.402 176.300 -0.111 0.000 0.976 134 D CA 0.558 54.579 54.000 0.034 0.000 0.831 134 D CB -0.338 40.563 40.800 0.168 0.000 0.974 134 D HN 0.336 nan 8.370 nan 0.000 0.469 135 I N 1.216 121.812 120.570 0.043 0.000 2.194 135 I HA -0.268 3.903 4.170 0.001 0.000 0.246 135 I C 2.500 178.608 176.117 -0.015 0.000 1.093 135 I CA 1.261 62.605 61.300 0.074 0.000 1.355 135 I CB -0.229 37.865 38.000 0.158 0.000 1.046 135 I HN 0.052 nan 8.210 nan 0.000 0.413 136 E N 1.375 121.571 120.200 -0.007 0.000 2.106 136 E HA -0.204 4.147 4.350 0.001 0.000 0.192 136 E C 2.337 178.903 176.600 -0.056 0.000 0.984 136 E CA 1.108 57.495 56.400 -0.022 0.000 0.806 136 E CB 0.035 29.727 29.700 -0.012 0.000 0.750 136 E HN 0.472 nan 8.360 nan 0.000 0.458 137 I N 0.629 121.153 120.570 -0.077 0.000 2.179 137 I HA -0.273 3.897 4.170 0.001 0.000 0.242 137 I C 2.413 178.384 176.117 -0.243 0.000 1.088 137 I CA 1.102 62.316 61.300 -0.144 0.000 1.357 137 I CB -0.432 37.477 38.000 -0.152 0.000 1.051 137 I HN 0.242 nan 8.210 nan 0.000 0.409 138 H N 0.424 119.317 119.070 -0.296 0.000 2.389 138 H HA -0.025 4.531 4.556 0.001 0.000 0.299 138 H C 2.363 177.593 175.328 -0.162 0.000 1.081 138 H CA 1.372 57.244 56.048 -0.294 0.000 1.345 138 H CB 0.072 29.488 29.762 -0.576 0.000 1.393 138 H HN 0.362 nan 8.280 nan 0.000 0.520 139 A N 1.348 124.149 122.820 -0.032 0.000 1.898 139 A HA -0.165 4.155 4.320 0.001 0.000 0.216 139 A C 2.457 180.015 177.584 -0.045 0.000 1.181 139 A CA 1.135 53.161 52.037 -0.019 0.000 0.620 139 A CB -0.412 18.584 19.000 -0.006 0.000 0.819 139 A HN 0.260 nan 8.150 nan 0.000 0.442 140 R N -0.775 119.686 120.500 -0.065 0.000 2.096 140 R HA -0.173 4.168 4.340 0.001 0.000 0.235 140 R C 2.259 178.511 176.300 -0.080 0.000 1.127 140 R CA 1.647 57.706 56.100 -0.068 0.000 0.968 140 R CB -0.177 30.079 30.300 -0.074 0.000 0.861 140 R HN 0.664 nan 8.270 nan 0.000 0.440 141 E N 1.045 121.178 120.200 -0.111 0.000 2.051 141 E HA -0.169 4.181 4.350 0.001 0.000 0.192 141 E C 1.712 178.263 176.600 -0.080 0.000 0.991 141 E CA 1.190 57.521 56.400 -0.115 0.000 0.799 141 E CB -0.255 29.338 29.700 -0.179 0.000 0.748 141 E HN 0.343 nan 8.360 nan 0.000 0.449 142 I N -0.007 120.526 120.570 -0.061 0.000 2.454 142 I HA -0.210 3.961 4.170 0.001 0.000 0.254 142 I C 1.730 177.816 176.117 -0.053 0.000 1.156 142 I CA 0.827 62.098 61.300 -0.049 0.000 1.433 142 I CB 0.067 38.051 38.000 -0.028 0.000 1.082 142 I HN 0.209 nan 8.210 nan 0.000 0.432 143 L N 0.319 121.513 121.223 -0.049 0.000 2.109 143 L HA -0.177 4.163 4.340 0.001 0.000 0.207 143 L C 2.458 179.300 176.870 -0.048 0.000 1.086 143 L CA 1.178 55.991 54.840 -0.045 0.000 0.760 143 L CB -0.563 41.473 42.059 -0.037 0.000 0.910 143 L HN 0.120 nan 8.230 nan 0.000 0.437 144 K N -0.237 120.131 120.400 -0.053 0.000 2.097 144 K HA -0.093 4.227 4.320 0.001 0.000 0.205 144 K C 2.078 178.641 176.600 -0.061 0.000 1.050 144 K CA 0.963 57.218 56.287 -0.053 0.000 0.938 144 K CB -0.169 32.298 32.500 -0.056 0.000 0.718 144 K HN 0.065 nan 8.250 nan 0.000 0.442 145 V N 2.157 122.029 119.914 -0.071 0.000 2.343 145 V HA -0.273 3.847 4.120 0.001 0.000 0.247 145 V C 2.387 178.424 176.094 -0.096 0.000 1.051 145 V CA 1.709 63.956 62.300 -0.089 0.000 1.036 145 V CB -0.421 31.347 31.823 -0.092 0.000 0.654 145 V HN 0.344 nan 8.190 nan 0.000 0.451 146 K N 0.319 120.672 120.400 -0.078 0.000 2.063 146 K HA -0.182 4.139 4.320 0.001 0.000 0.208 146 K C 2.121 178.687 176.600 -0.057 0.000 1.048 146 K CA 1.897 58.142 56.287 -0.071 0.000 0.928 146 K CB -0.592 31.875 32.500 -0.055 0.000 0.713 146 K HN 0.494 nan 8.250 nan 0.000 0.442 147 G N 0.637 109.409 108.800 -0.047 0.000 2.403 147 G HA2 -0.234 3.727 3.960 0.001 0.000 0.216 147 G HA3 -0.234 3.727 3.960 0.001 0.000 0.216 147 G C 1.614 176.495 174.900 -0.032 0.000 1.154 147 G CA 0.496 45.577 45.100 -0.032 0.000 0.784 147 G HN 0.229 nan 8.290 nan 0.000 0.538 148 R N -0.194 120.278 120.500 -0.047 0.000 2.115 148 R HA 0.114 4.455 4.340 0.001 0.000 0.230 148 R C 2.510 178.778 176.300 -0.054 0.000 1.111 148 R CA 0.960 57.033 56.100 -0.044 0.000 0.976 148 R CB -0.337 29.931 30.300 -0.053 0.000 0.870 148 R HN 0.233 nan 8.270 nan 0.000 0.445 149 M N 0.257 119.798 119.600 -0.098 0.000 2.156 149 M HA -0.044 4.436 4.480 0.001 0.000 0.264 149 M C 1.419 177.714 176.300 -0.009 0.000 1.067 149 M CA 1.426 56.642 55.300 -0.141 0.000 1.131 149 M CB -1.114 31.334 32.600 -0.252 0.000 1.368 149 M HN 0.068 nan 8.290 nan 0.000 0.416 150 N N 0.798 119.498 118.700 -0.000 0.000 2.223 150 N HA -0.143 4.597 4.740 0.001 0.000 0.185 150 N C 1.602 177.148 175.510 0.061 0.000 1.016 150 N CA 1.102 54.177 53.050 0.043 0.000 0.863 150 N CB -0.240 38.261 38.487 0.025 0.000 0.983 150 N HN 0.505 nan 8.380 nan 0.000 0.429 151 E N 0.278 120.503 120.200 0.043 0.000 2.046 151 E HA -0.024 4.326 4.350 0.001 0.000 0.190 151 E C 1.898 178.544 176.600 0.076 0.000 0.982 151 E CA 0.639 57.065 56.400 0.043 0.000 0.800 151 E CB -0.120 29.593 29.700 0.022 0.000 0.756 151 E HN 0.269 nan 8.360 nan 0.000 0.449 152 L N 0.250 121.546 121.223 0.122 0.000 2.141 152 L HA -0.157 4.183 4.340 0.001 0.000 0.209 152 L C 2.581 179.628 176.870 0.296 0.000 1.094 152 L CA 0.708 55.676 54.840 0.214 0.000 0.763 152 L CB -0.243 41.985 42.059 0.281 0.000 0.908 152 L HN 0.223 nan 8.230 nan 0.000 0.437 153 M N 0.082 119.861 119.600 0.299 0.000 2.067 153 M HA -0.162 4.318 4.480 0.001 0.000 0.260 153 M C 2.414 178.814 176.300 0.166 0.000 1.069 153 M CA 2.090 57.555 55.300 0.276 0.000 1.117 153 M CB -0.252 32.507 32.600 0.265 0.000 1.334 153 M HN 0.174 nan 8.290 nan 0.000 0.407 154 A N 0.171 123.054 122.820 0.106 0.000 1.917 154 A HA -0.201 4.119 4.320 0.001 0.000 0.219 154 A C 2.107 179.696 177.584 0.009 0.000 1.182 154 A CA 2.030 54.092 52.037 0.042 0.000 0.633 154 A CB -1.321 17.694 19.000 0.026 0.000 0.819 154 A HN 0.633 nan 8.150 nan 0.000 0.448 155 L N -0.694 120.528 121.223 -0.001 0.000 1.989 155 L HA -0.179 4.161 4.340 0.001 0.000 0.211 155 L C 2.188 178.970 176.870 -0.145 0.000 1.071 155 L CA 2.675 57.459 54.840 -0.094 0.000 0.749 155 L CB -1.043 40.926 42.059 -0.150 0.000 0.890 155 L HN 0.554 nan 8.230 nan 0.000 0.431 156 H N -1.587 117.493 119.070 0.017 0.000 2.462 156 H HA -0.035 4.522 4.556 0.001 0.000 0.292 156 H C 1.933 177.243 175.328 -0.030 0.000 1.049 156 H CA 1.580 57.620 56.048 -0.013 0.000 1.334 156 H CB 0.018 29.763 29.762 -0.029 0.000 1.404 156 H HN 0.573 nan 8.280 nan 0.000 0.544 157 T N -4.302 110.297 114.554 0.076 0.000 3.051 157 T HA 0.196 4.546 4.350 0.001 0.000 0.255 157 T C 1.891 176.549 174.700 -0.070 0.000 1.085 157 T CA 0.466 62.566 62.100 -0.000 0.000 1.109 157 T CB 0.242 69.096 68.868 -0.023 0.000 0.921 157 T HN 0.463 nan 8.240 nan 0.000 0.488 158 G N 1.230 109.994 108.800 -0.059 0.000 2.143 158 G HA2 -0.215 3.745 3.960 0.001 0.000 0.249 158 G HA3 -0.215 3.745 3.960 0.001 0.000 0.249 158 G C -0.048 174.792 174.900 -0.099 0.000 0.981 158 G CA 0.016 45.072 45.100 -0.075 0.000 0.665 158 G HN 0.632 nan 8.290 nan 0.000 0.528 159 Q N 0.537 120.263 119.800 -0.122 0.000 2.256 159 Q HA 0.557 4.897 4.340 0.001 0.000 0.232 159 Q C 0.908 176.870 176.000 -0.064 0.000 0.965 159 Q CA 0.301 56.020 55.803 -0.139 0.000 0.908 159 Q CB 1.443 30.049 28.738 -0.221 0.000 1.209 159 Q HN 0.756 nan 8.270 nan 0.000 0.489 160 S N 0.086 115.758 115.700 -0.047 0.000 2.592 160 S HA 0.085 4.556 4.470 0.001 0.000 0.271 160 S C 1.033 175.632 174.600 -0.001 0.000 1.326 160 S CA -0.660 57.527 58.200 -0.021 0.000 1.024 160 S CB 0.659 63.849 63.200 -0.016 0.000 0.921 160 S HN 0.596 nan 8.310 nan 0.000 0.527 161 L N 1.588 122.813 121.223 0.004 0.000 2.042 161 L HA -0.060 4.280 4.340 0.001 0.000 0.210 161 L C 2.172 179.055 176.870 0.021 0.000 1.076 161 L CA 2.032 56.882 54.840 0.016 0.000 0.749 161 L CB -1.350 40.715 42.059 0.010 0.000 0.893 161 L HN 0.846 nan 8.230 nan 0.000 0.432 162 E N -0.881 119.328 120.200 0.015 0.000 2.110 162 E HA -0.251 4.099 4.350 0.001 0.000 0.193 162 E C 2.133 178.751 176.600 0.029 0.000 0.988 162 E CA 1.218 57.629 56.400 0.018 0.000 0.804 162 E CB -0.333 29.374 29.700 0.012 0.000 0.745 162 E HN 0.502 nan 8.360 nan 0.000 0.458 163 Q N 0.361 120.179 119.800 0.030 0.000 2.020 163 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 163 Q C 1.935 177.987 176.000 0.087 0.000 0.982 163 Q CA 1.326 57.158 55.803 0.049 0.000 0.838 163 Q CB -0.213 28.540 28.738 0.025 0.000 0.899 163 Q HN 0.218 nan 8.270 nan 0.000 0.423 164 I N 0.924 121.546 120.570 0.087 0.000 2.099 164 I HA -0.280 3.891 4.170 0.001 0.000 0.239 164 I C 2.113 178.280 176.117 0.084 0.000 1.066 164 I CA 1.745 63.115 61.300 0.118 0.000 1.324 164 I CB -1.550 36.512 38.000 0.103 0.000 1.037 164 I HN 0.399 nan 8.210 nan 0.000 0.401 165 E N 0.552 120.785 120.200 0.054 0.000 2.086 165 E HA -0.279 4.071 4.350 0.001 0.000 0.205 165 E C 2.347 178.969 176.600 0.036 0.000 1.027 165 E CA 1.709 58.130 56.400 0.035 0.000 0.830 165 E CB -0.256 29.458 29.700 0.023 0.000 0.751 165 E HN 0.469 nan 8.360 nan 0.000 0.456 166 R N 0.613 121.138 120.500 0.042 0.000 2.080 166 R HA -0.141 4.199 4.340 0.001 0.000 0.236 166 R C 1.983 178.311 176.300 0.046 0.000 1.137 166 R CA 1.577 57.702 56.100 0.041 0.000 0.943 166 R CB -0.192 30.135 30.300 0.045 0.000 0.846 166 R HN 0.228 nan 8.270 nan 0.000 0.431 167 D N -0.396 120.046 120.400 0.070 0.000 2.348 167 D HA -0.064 4.577 4.640 0.001 0.000 0.216 167 D C 1.195 177.514 176.300 0.031 0.000 0.970 167 D CA 1.394 55.431 54.000 0.062 0.000 0.889 167 D CB 0.230 41.101 40.800 0.118 0.000 0.912 167 D HN 0.412 nan 8.370 nan 0.000 0.524 168 T N -2.662 111.916 114.554 0.039 0.000 3.054 168 T HA 0.114 4.464 4.350 0.001 0.000 0.255 168 T C 1.455 176.165 174.700 0.018 0.000 1.035 168 T CA -0.217 61.902 62.100 0.032 0.000 0.941 168 T CB 0.729 69.628 68.868 0.050 0.000 1.026 168 T HN -0.237 nan 8.240 nan 0.000 0.533 169 E N 1.975 122.181 120.200 0.010 0.000 2.153 169 E HA 0.052 4.403 4.350 0.001 0.000 0.194 169 E C 0.667 177.261 176.600 -0.011 0.000 0.988 169 E CA 1.004 57.403 56.400 -0.003 0.000 0.811 169 E CB 0.156 29.857 29.700 0.002 0.000 0.746 169 E HN 0.607 nan 8.360 nan 0.000 0.466 170 R N 0.144 120.643 120.500 -0.002 0.000 2.808 170 R HA 0.260 4.600 4.340 0.001 0.000 0.272 170 R C -1.105 175.191 176.300 -0.007 0.000 0.995 170 R CA -0.967 55.130 56.100 -0.004 0.000 0.917 170 R CB 1.075 31.377 30.300 0.004 0.000 1.217 170 R HN -0.071 nan 8.270 nan 0.000 0.471 171 D N 1.824 122.214 120.400 -0.016 0.000 2.586 171 D HA -0.060 4.580 4.640 0.001 0.000 0.234 171 D C -0.124 176.088 176.300 -0.146 0.000 1.132 171 D CA 0.790 54.728 54.000 -0.104 0.000 0.860 171 D CB 0.528 41.226 40.800 -0.170 0.000 1.159 171 D HN 0.145 nan 8.370 nan 0.000 0.490 172 R N 2.349 122.716 120.500 -0.222 0.000 2.435 172 R HA 0.318 4.659 4.340 0.001 0.000 0.308 172 R C -1.592 174.567 176.300 -0.235 0.000 0.975 172 R CA -0.584 55.421 56.100 -0.158 0.000 0.867 172 R CB 0.159 30.380 30.300 -0.132 0.000 1.171 172 R HN 0.108 nan 8.270 nan 0.000 0.470 173 F N 5.184 125.101 119.950 -0.055 0.000 2.404 173 F HA 0.475 5.002 4.527 0.001 0.000 0.345 173 F C -0.403 175.356 175.800 -0.068 0.000 1.110 173 F CA -0.431 57.538 58.000 -0.052 0.000 1.130 173 F CB 1.073 40.057 39.000 -0.027 0.000 1.129 173 F HN 0.281 nan 8.300 nan 0.000 0.500 174 L N 2.883 124.184 121.223 0.129 0.000 2.410 174 L HA 0.458 4.798 4.340 0.001 0.000 0.270 174 L C -0.050 176.862 176.870 0.070 0.000 0.983 174 L CA -0.579 54.288 54.840 0.045 0.000 0.822 174 L CB 2.050 44.082 42.059 -0.045 0.000 1.285 174 L HN 0.604 nan 8.230 nan 0.000 0.409 175 S N 1.216 116.950 115.700 0.057 0.000 2.614 175 S HA 0.544 5.014 4.470 0.001 0.000 0.265 175 S C 1.391 176.024 174.600 0.055 0.000 1.303 175 S CA -0.077 58.154 58.200 0.052 0.000 1.000 175 S CB 1.340 64.562 63.200 0.038 0.000 0.935 175 S HN 0.758 nan 8.310 nan 0.000 0.551 176 A N 2.004 124.858 122.820 0.058 0.000 1.903 176 A HA -0.045 4.275 4.320 0.001 0.000 0.219 176 A C 0.132 177.755 177.584 0.065 0.000 1.191 176 A CA 1.809 53.885 52.037 0.064 0.000 0.638 176 A CB -2.164 16.877 19.000 0.068 0.000 0.823 176 A HN 0.834 nan 8.150 nan 0.000 0.451 177 P HA -0.139 nan 4.420 nan 0.000 0.217 177 P C 1.075 178.415 177.300 0.067 0.000 1.150 177 P CA 1.449 64.584 63.100 0.059 0.000 0.832 177 P CB -0.111 31.618 31.700 0.050 0.000 0.787 178 E N 0.215 120.454 120.200 0.065 0.000 2.077 178 E HA -0.119 4.231 4.350 0.001 0.000 0.193 178 E C 2.305 178.968 176.600 0.105 0.000 0.989 178 E CA 1.231 57.676 56.400 0.076 0.000 0.800 178 E CB -0.555 29.175 29.700 0.051 0.000 0.746 178 E HN 0.145 nan 8.360 nan 0.000 0.452 179 A N 0.692 123.562 122.820 0.084 0.000 1.940 179 A HA -0.169 4.151 4.320 0.001 0.000 0.219 179 A C 2.429 180.087 177.584 0.123 0.000 1.176 179 A CA 1.284 53.383 52.037 0.102 0.000 0.631 179 A CB -0.549 18.493 19.000 0.070 0.000 0.814 179 A HN 0.130 nan 8.150 nan 0.000 0.446 180 V N -0.350 119.619 119.914 0.091 0.000 2.323 180 V HA -0.215 3.905 4.120 0.001 0.000 0.244 180 V C 2.467 178.604 176.094 0.071 0.000 1.041 180 V CA 2.099 64.440 62.300 0.067 0.000 1.025 180 V CB -0.666 31.191 31.823 0.057 0.000 0.656 180 V HN 0.750 nan 8.190 nan 0.000 0.451 181 E N -0.814 119.439 120.200 0.089 0.000 2.150 181 E HA -0.254 4.096 4.350 0.001 0.000 0.193 181 E C 2.093 178.753 176.600 0.100 0.000 0.985 181 E CA 1.179 57.627 56.400 0.081 0.000 0.814 181 E CB -0.134 29.617 29.700 0.086 0.000 0.752 181 E HN 0.692 nan 8.360 nan 0.000 0.466 182 Y N -0.235 120.075 120.300 0.017 0.000 2.439 182 Y HA -0.002 4.548 4.550 0.001 0.000 0.292 182 Y C 1.454 177.362 175.900 0.012 0.000 1.130 182 Y CA 1.668 59.779 58.100 0.017 0.000 1.254 182 Y CB 0.297 38.771 38.460 0.023 0.000 1.000 182 Y HN 0.207 nan 8.280 nan 0.000 0.554 183 G N -0.668 108.160 108.800 0.047 0.000 2.157 183 G HA2 -0.282 3.679 3.960 0.001 0.000 0.239 183 G HA3 -0.282 3.679 3.960 0.001 0.000 0.239 183 G C 0.992 175.922 174.900 0.049 0.000 0.982 183 G CA 0.376 45.467 45.100 -0.014 0.000 0.650 183 G HN 0.422 nan 8.290 nan 0.000 0.527 184 L N -0.783 120.533 121.223 0.154 0.000 2.072 184 L HA 0.229 4.570 4.340 0.001 0.000 0.205 184 L C 1.338 178.227 176.870 0.033 0.000 1.079 184 L CA 1.281 56.200 54.840 0.133 0.000 0.752 184 L CB -0.035 42.122 42.059 0.162 0.000 0.906 184 L HN 0.234 nan 8.230 nan 0.000 0.436 185 V N -1.177 118.749 119.914 0.020 0.000 3.001 185 V HA 0.141 4.262 4.120 0.001 0.000 0.314 185 V C 0.080 176.133 176.094 -0.068 0.000 1.099 185 V CA -0.710 61.564 62.300 -0.043 0.000 0.989 185 V CB 2.176 33.993 31.823 -0.009 0.000 1.040 185 V HN 0.055 nan 8.190 nan 0.000 0.434 186 D N 1.060 121.359 120.400 -0.167 0.000 2.162 186 D HA 0.061 4.701 4.640 0.001 0.000 0.203 186 D C 0.692 176.941 176.300 -0.086 0.000 0.967 186 D CA 1.405 55.306 54.000 -0.165 0.000 0.840 186 D CB 0.632 41.256 40.800 -0.294 0.000 0.972 186 D HN 0.679 nan 8.370 nan 0.000 0.482 187 S N -1.120 114.548 115.700 -0.054 0.000 2.669 187 S HA 0.441 4.911 4.470 0.001 0.000 0.266 187 S C -1.085 173.632 174.600 0.195 0.000 1.149 187 S CA -0.955 57.296 58.200 0.086 0.000 0.842 187 S CB 1.036 64.319 63.200 0.139 0.000 1.160 187 S HN -0.025 nan 8.310 nan 0.000 0.487 188 I N 0.979 121.661 120.570 0.186 0.000 2.437 188 I HA 0.443 4.613 4.170 0.001 0.000 0.298 188 I C -0.784 175.431 176.117 0.163 0.000 0.984 188 I CA -0.900 60.503 61.300 0.172 0.000 1.214 188 I CB 1.393 39.457 38.000 0.107 0.000 1.365 188 I HN 0.469 nan 8.210 nan 0.000 0.469 189 L N 5.419 126.703 121.223 0.102 0.000 2.280 189 L HA 0.342 4.682 4.340 0.001 0.000 0.287 189 L C 0.469 177.359 176.870 0.034 0.000 1.023 189 L CA 0.040 54.876 54.840 -0.007 0.000 0.819 189 L CB 1.542 43.505 42.059 -0.160 0.000 1.212 189 L HN 0.762 nan 8.230 nan 0.000 0.420 190 T N -0.092 114.496 114.554 0.058 0.000 3.156 190 T HA -0.019 4.331 4.350 0.001 0.000 0.236 190 T C 0.667 175.427 174.700 0.100 0.000 0.978 190 T CA -0.008 62.131 62.100 0.066 0.000 1.240 190 T CB -0.105 68.796 68.868 0.054 0.000 0.951 190 T HN 0.654 nan 8.240 nan 0.000 0.420 191 H N 3.059 122.118 119.070 -0.019 0.000 1.968 191 H HA -0.191 4.365 4.556 0.001 0.000 0.317 191 H C 1.057 176.375 175.328 -0.017 0.000 0.854 191 H CA 0.418 56.452 56.048 -0.024 0.000 1.048 191 H CB -0.478 29.256 29.762 -0.047 0.000 1.569 191 H HN 0.387 nan 8.280 nan 0.000 0.301 192 R N 1.836 122.268 120.500 -0.113 0.000 2.127 192 R HA -0.054 4.286 4.340 0.001 0.000 0.219 192 R C 1.116 177.327 176.300 -0.148 0.000 1.133 192 R CA 0.787 56.832 56.100 -0.092 0.000 0.890 192 R CB -0.127 30.140 30.300 -0.056 0.000 0.804 192 R HN 0.644 nan 8.270 nan 0.000 0.443 193 N N 0.000 118.597 118.700 -0.172 0.000 1.763 193 N HA 0.000 4.740 4.740 0.001 0.000 0.220 193 N CA 0.000 52.967 53.050 -0.139 0.000 0.885 193 N CB 0.000 38.389 38.487 -0.163 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667