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 3jyv_1_H DATA FIRST_RESID 6 DATA SEQUENCE LLADALNAIN NAEKTGKRQV LIRPSSKVII KFLQVMQKHG YIGEFEYIDD DATA SEQUENCE HRSGKIVVQL NGRLNKCGVI SPRFNVKIGD IEKWTANLLP ARQFGYVILT DATA SEQUENCE TSAGIMDHEE ARRKHVSGKI LGFVY 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.856 176.870 -0.024 0.000 1.165 6 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 6 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 7 L N 0.304 121.516 121.223 -0.018 0.000 2.127 7 L HA 0.275 4.615 4.340 0.000 0.000 0.203 7 L C 2.595 179.456 176.870 -0.014 0.000 1.080 7 L CA 1.882 56.714 54.840 -0.013 0.000 0.768 7 L CB -0.925 41.129 42.059 -0.008 0.000 0.924 7 L HN 0.291 nan 8.230 nan 0.000 0.444 8 A N 0.558 123.371 122.820 -0.011 0.000 1.859 8 A HA -0.277 4.043 4.320 0.000 0.000 0.217 8 A C 2.010 179.586 177.584 -0.015 0.000 1.198 8 A CA 2.201 54.234 52.037 -0.007 0.000 0.629 8 A CB -1.007 17.991 19.000 -0.003 0.000 0.830 8 A HN 0.605 nan 8.150 nan 0.000 0.446 9 D N 0.428 120.817 120.400 -0.018 0.000 2.117 9 D HA -0.122 4.519 4.640 0.000 0.000 0.197 9 D C 2.066 178.346 176.300 -0.033 0.000 0.987 9 D CA 1.436 55.422 54.000 -0.023 0.000 0.829 9 D CB -0.784 40.001 40.800 -0.024 0.000 0.961 9 D HN 0.438 nan 8.370 nan 0.000 0.460 10 A N 1.967 124.764 122.820 -0.038 0.000 1.870 10 A HA -0.222 4.098 4.320 0.000 0.000 0.219 10 A C 2.513 180.063 177.584 -0.056 0.000 1.286 10 A CA 1.984 53.991 52.037 -0.050 0.000 0.682 10 A CB -1.213 17.758 19.000 -0.048 0.000 0.844 10 A HN 0.298 nan 8.150 nan 0.000 0.460 11 L N -0.509 120.679 121.223 -0.058 0.000 2.478 11 L HA -0.064 4.276 4.340 0.000 0.000 0.223 11 L C 1.894 178.715 176.870 -0.081 0.000 1.140 11 L CA 0.354 55.149 54.840 -0.076 0.000 0.842 11 L CB -0.447 41.544 42.059 -0.114 0.000 0.953 11 L HN 0.388 nan 8.230 nan 0.000 0.452 12 N N 0.428 119.092 118.700 -0.061 0.000 2.250 12 N HA -0.065 4.675 4.740 0.000 0.000 0.181 12 N C 1.949 177.436 175.510 -0.038 0.000 1.017 12 N CA 1.260 54.283 53.050 -0.046 0.000 0.866 12 N CB -0.121 38.350 38.487 -0.027 0.000 0.985 12 N HN 0.254 nan 8.380 nan 0.000 0.429 13 A N 1.234 124.032 122.820 -0.038 0.000 1.877 13 A HA -0.037 4.283 4.320 0.000 0.000 0.216 13 A C 2.225 179.789 177.584 -0.032 0.000 1.186 13 A CA 0.867 52.884 52.037 -0.033 0.000 0.620 13 A CB -0.670 18.308 19.000 -0.036 0.000 0.822 13 A HN 0.297 nan 8.150 nan 0.000 0.443 14 I N -0.612 119.935 120.570 -0.038 0.000 2.546 14 I HA -0.190 3.980 4.170 0.000 0.000 0.255 14 I C 2.048 178.149 176.117 -0.027 0.000 1.163 14 I CA 1.651 62.933 61.300 -0.029 0.000 1.457 14 I CB -0.125 37.856 38.000 -0.031 0.000 1.092 14 I HN 0.413 nan 8.210 nan 0.000 0.434 15 N N 1.157 119.833 118.700 -0.041 0.000 2.171 15 N HA -0.164 4.576 4.740 0.000 0.000 0.184 15 N C 1.506 176.997 175.510 -0.032 0.000 1.021 15 N CA 1.432 54.455 53.050 -0.046 0.000 0.854 15 N CB -0.083 38.363 38.487 -0.068 0.000 0.994 15 N HN 0.242 nan 8.380 nan 0.000 0.426 16 N N 0.142 118.827 118.700 -0.026 0.000 2.396 16 N HA 0.003 4.743 4.740 0.000 0.000 0.180 16 N C 1.304 176.805 175.510 -0.015 0.000 1.028 16 N CA 0.854 53.893 53.050 -0.018 0.000 0.893 16 N CB -0.349 38.129 38.487 -0.015 0.000 0.967 16 N HN 0.338 nan 8.380 nan 0.000 0.440 17 A N 1.271 124.081 122.820 -0.016 0.000 1.898 17 A HA -0.080 4.240 4.320 0.000 0.000 0.216 17 A C 2.016 179.594 177.584 -0.010 0.000 1.181 17 A CA 1.051 53.081 52.037 -0.012 0.000 0.620 17 A CB -0.163 18.831 19.000 -0.011 0.000 0.819 17 A HN 0.110 nan 8.150 nan 0.000 0.442 18 E N -0.252 119.941 120.200 -0.011 0.000 2.208 18 E HA -0.135 4.215 4.350 0.000 0.000 0.193 18 E C 1.907 178.498 176.600 -0.015 0.000 0.988 18 E CA 0.964 57.357 56.400 -0.012 0.000 0.828 18 E CB -0.172 29.521 29.700 -0.013 0.000 0.763 18 E HN 0.700 nan 8.360 nan 0.000 0.478 19 K N 0.732 121.123 120.400 -0.015 0.000 2.057 19 K HA -0.120 4.200 4.320 0.000 0.000 0.206 19 K C 2.231 178.826 176.600 -0.009 0.000 1.050 19 K CA 1.876 58.155 56.287 -0.013 0.000 0.935 19 K CB 0.019 32.512 32.500 -0.011 0.000 0.715 19 K HN 0.155 nan 8.250 nan 0.000 0.439 20 T N -3.394 111.155 114.554 -0.008 0.000 2.937 20 T HA 0.120 4.470 4.350 0.000 0.000 0.260 20 T C 1.156 175.852 174.700 -0.007 0.000 1.051 20 T CA 0.695 62.791 62.100 -0.007 0.000 1.141 20 T CB 0.110 68.974 68.868 -0.006 0.000 0.879 20 T HN 0.328 nan 8.240 nan 0.000 0.459 21 G N 1.639 110.434 108.800 -0.007 0.000 2.618 21 G HA2 -0.096 3.864 3.960 0.000 0.000 0.180 21 G HA3 -0.096 3.864 3.960 0.000 0.000 0.180 21 G C -0.472 174.424 174.900 -0.005 0.000 1.092 21 G CA -0.674 44.422 45.100 -0.007 0.000 0.856 21 G HN 0.623 nan 8.290 nan 0.000 0.496 22 K N 0.046 120.442 120.400 -0.005 0.000 2.276 22 K HA 0.398 4.719 4.320 0.000 0.000 0.283 22 K C 1.487 178.086 176.600 -0.002 0.000 1.044 22 K CA -0.579 55.706 56.287 -0.004 0.000 0.944 22 K CB 1.304 33.801 32.500 -0.005 0.000 1.012 22 K HN 0.272 nan 8.250 nan 0.000 0.472 23 R N 1.379 121.878 120.500 -0.002 0.000 2.062 23 R HA -0.109 4.231 4.340 0.000 0.000 0.226 23 R C 0.691 176.993 176.300 0.003 0.000 1.125 23 R CA 1.226 57.326 56.100 -0.000 0.000 0.966 23 R CB 0.127 30.425 30.300 -0.002 0.000 0.861 23 R HN 0.675 nan 8.270 nan 0.000 0.433 24 Q N 0.469 120.270 119.800 0.002 0.000 2.257 24 Q HA 0.522 4.862 4.340 0.000 0.000 0.262 24 Q C -0.933 175.068 176.000 0.002 0.000 0.997 24 Q CA -0.640 55.167 55.803 0.006 0.000 0.873 24 Q CB 2.323 31.064 28.738 0.004 0.000 1.312 24 Q HN -0.090 nan 8.270 nan 0.000 0.450 25 V N 2.798 122.714 119.914 0.003 0.000 2.667 25 V HA 0.423 4.543 4.120 0.000 0.000 0.308 25 V C -1.234 174.853 176.094 -0.012 0.000 1.048 25 V CA -1.022 61.274 62.300 -0.005 0.000 0.928 25 V CB 1.738 33.557 31.823 -0.006 0.000 1.004 25 V HN 0.753 nan 8.190 nan 0.000 0.444 26 L N 8.043 129.253 121.223 -0.021 0.000 2.313 26 L HA 0.519 4.859 4.340 0.000 0.000 0.273 26 L C -0.091 176.755 176.870 -0.039 0.000 1.028 26 L CA -0.161 54.662 54.840 -0.029 0.000 0.871 26 L CB 0.599 42.643 42.059 -0.025 0.000 1.242 26 L HN 0.615 nan 8.230 nan 0.000 0.434 27 I N 0.125 120.664 120.570 -0.052 0.000 3.206 27 I HA 0.621 4.791 4.170 0.000 0.000 0.313 27 I C 0.330 176.393 176.117 -0.091 0.000 1.103 27 I CA -0.818 60.442 61.300 -0.066 0.000 0.985 27 I CB 2.551 40.510 38.000 -0.067 0.000 1.240 27 I HN 0.559 nan 8.210 nan 0.000 0.464 28 R N 0.939 121.379 120.500 -0.100 0.000 3.749 28 R HA 0.381 4.721 4.340 0.000 0.000 0.142 28 R C -2.010 174.211 176.300 -0.132 0.000 0.750 28 R CA 0.036 56.064 56.100 -0.120 0.000 1.004 28 R CB -0.207 30.040 30.300 -0.087 0.000 1.509 28 R HN 0.457 nan 8.270 nan 0.000 0.494 29 P HA 0.034 nan 4.420 nan 0.000 0.271 29 P C -1.110 176.153 177.300 -0.062 0.000 1.233 29 P CA 0.542 63.599 63.100 -0.071 0.000 0.795 29 P CB 0.756 32.422 31.700 -0.057 0.000 0.936 30 S N -0.142 115.549 115.700 -0.014 0.000 2.584 30 S HA 0.593 5.063 4.470 0.000 0.000 0.280 30 S C -0.911 173.713 174.600 0.041 0.000 1.162 30 S CA -0.256 57.970 58.200 0.043 0.000 0.951 30 S CB 0.289 63.583 63.200 0.158 0.000 1.108 30 S HN 0.395 nan 8.310 nan 0.000 0.464 31 S N 2.802 118.519 115.700 0.028 0.000 3.211 31 S HA 0.523 4.993 4.470 0.000 0.000 0.320 31 S C -1.523 173.082 174.600 0.009 0.000 1.225 31 S CA -0.829 57.381 58.200 0.017 0.000 1.044 31 S CB 0.739 63.941 63.200 0.004 0.000 1.410 31 S HN 0.534 nan 8.310 nan 0.000 0.640 32 K N 2.369 122.769 120.400 -0.001 0.000 2.459 32 K HA 0.532 4.852 4.320 0.000 0.000 0.218 32 K C -1.350 175.243 176.600 -0.012 0.000 1.067 32 K CA 0.043 56.325 56.287 -0.007 0.000 1.045 32 K CB 0.649 33.145 32.500 -0.008 0.000 1.623 32 K HN 0.372 nan 8.250 nan 0.000 0.509 33 V N 5.838 125.737 119.914 -0.025 0.000 2.793 33 V HA 0.308 4.428 4.120 0.000 0.000 0.361 33 V C -1.135 174.924 176.094 -0.059 0.000 1.298 33 V CA -0.424 61.861 62.300 -0.024 0.000 1.343 33 V CB 0.147 31.966 31.823 -0.006 0.000 1.410 33 V HN 0.470 nan 8.190 nan 0.000 0.656 34 I N -0.677 119.841 120.570 -0.087 0.000 2.534 34 I HA 0.612 4.782 4.170 0.000 0.000 0.286 34 I C 0.006 176.016 176.117 -0.179 0.000 1.094 34 I CA -0.597 60.609 61.300 -0.155 0.000 1.055 34 I CB 1.883 39.800 38.000 -0.139 0.000 1.225 34 I HN 0.104 nan 8.210 nan 0.000 0.435 35 I N 3.729 124.131 120.570 -0.280 0.000 3.368 35 I HA -0.224 3.946 4.170 0.000 0.000 0.327 35 I C 1.462 177.370 176.117 -0.349 0.000 0.497 35 I CA 1.213 62.299 61.300 -0.357 0.000 1.023 35 I CB -0.253 37.548 38.000 -0.332 0.000 3.877 35 I HN 0.917 nan 8.210 nan 0.000 1.070 36 K N 1.632 121.916 120.400 -0.194 0.000 2.361 36 K HA 0.038 4.358 4.320 0.000 0.000 0.196 36 K C 1.877 178.467 176.600 -0.017 0.000 1.039 36 K CA 1.380 57.606 56.287 -0.102 0.000 1.001 36 K CB -0.514 31.963 32.500 -0.038 0.000 0.795 36 K HN 0.513 nan 8.250 nan 0.000 0.495 37 F N 0.322 120.211 119.950 -0.102 0.000 2.558 37 F HA 0.157 4.684 4.527 0.000 0.000 0.298 37 F C 1.094 176.843 175.800 -0.086 0.000 1.119 37 F CA -0.169 57.779 58.000 -0.086 0.000 1.451 37 F CB -0.012 38.961 39.000 -0.045 0.000 1.091 37 F HN -0.166 nan 8.300 nan 0.000 0.563 38 L N 0.891 121.997 121.223 -0.195 0.000 2.376 38 L HA -0.037 4.303 4.340 0.000 0.000 0.219 38 L C 2.331 179.171 176.870 -0.050 0.000 1.133 38 L CA 1.210 55.937 54.840 -0.188 0.000 0.816 38 L CB -0.899 40.890 42.059 -0.450 0.000 0.933 38 L HN 0.250 nan 8.230 nan 0.000 0.449 39 Q N -1.270 118.494 119.800 -0.061 0.000 2.331 39 Q HA -0.036 4.304 4.340 0.000 0.000 0.203 39 Q C 2.232 178.257 176.000 0.041 0.000 0.944 39 Q CA 0.738 56.615 55.803 0.124 0.000 0.892 39 Q CB 0.114 28.905 28.738 0.089 0.000 0.983 39 Q HN 0.362 nan 8.270 nan 0.000 0.482 40 V N 0.747 120.633 119.914 -0.047 0.000 2.548 40 V HA -0.212 3.908 4.120 0.000 0.000 0.249 40 V C 2.056 177.909 176.094 -0.402 0.000 1.055 40 V CA 1.445 63.569 62.300 -0.293 0.000 1.065 40 V CB -0.331 31.321 31.823 -0.285 0.000 0.681 40 V HN 0.390 nan 8.190 nan 0.000 0.462 41 M N -0.600 118.992 119.600 -0.013 0.000 2.229 41 M HA -0.216 4.264 4.480 0.000 0.000 0.264 41 M C 2.314 178.763 176.300 0.250 0.000 1.063 41 M CA 1.731 57.152 55.300 0.203 0.000 1.114 41 M CB -0.381 32.415 32.600 0.327 0.000 1.387 41 M HN 0.350 nan 8.290 nan 0.000 0.420 42 Q N 0.901 120.829 119.800 0.214 0.000 2.079 42 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 42 Q C 1.811 177.892 176.000 0.136 0.000 0.974 42 Q CA 1.437 57.363 55.803 0.204 0.000 0.840 42 Q CB 0.143 29.033 28.738 0.253 0.000 0.898 42 Q HN 0.430 nan 8.270 nan 0.000 0.430 43 K N -0.746 119.690 120.400 0.061 0.000 2.097 43 K HA -0.164 4.157 4.320 0.000 0.000 0.206 43 K C 1.765 178.487 176.600 0.204 0.000 1.049 43 K CA 1.589 57.913 56.287 0.060 0.000 0.933 43 K CB -0.125 32.348 32.500 -0.046 0.000 0.717 43 K HN 0.489 nan 8.250 nan 0.000 0.442 44 H N -1.429 117.731 119.070 0.149 0.000 2.535 44 H HA 0.074 4.630 4.556 0.000 0.000 0.273 44 H C 0.875 176.430 175.328 0.379 0.000 0.983 44 H CA 0.063 56.260 56.048 0.248 0.000 1.238 44 H CB 0.590 30.482 29.762 0.216 0.000 1.412 44 H HN 0.441 nan 8.280 nan 0.000 0.562 45 G N 0.124 109.180 108.800 0.426 0.000 2.140 45 G HA2 -0.299 3.661 3.960 0.000 0.000 0.211 45 G HA3 -0.299 3.661 3.960 0.000 0.000 0.211 45 G C 0.042 175.072 174.900 0.217 0.000 1.013 45 G CA 0.072 45.328 45.100 0.259 0.000 0.705 45 G HN 0.399 nan 8.290 nan 0.000 0.508 46 Y N -0.079 120.351 120.300 0.216 0.000 2.436 46 Y HA 0.431 4.981 4.550 0.000 0.000 0.288 46 Y C 2.003 177.991 175.900 0.147 0.000 1.112 46 Y CA 1.112 59.333 58.100 0.202 0.000 1.220 46 Y CB 0.275 38.911 38.460 0.292 0.000 1.073 46 Y HN 0.644 nan 8.280 nan 0.000 0.552 47 I N -3.980 116.765 120.570 0.292 0.000 3.457 47 I HA 0.864 5.034 4.170 0.000 0.000 0.307 47 I C 0.536 176.734 176.117 0.135 0.000 1.138 47 I CA -1.065 60.352 61.300 0.196 0.000 0.974 47 I CB 1.405 39.543 38.000 0.230 0.000 1.324 47 I HN -0.080 nan 8.210 nan 0.000 0.485 48 G N 0.392 109.232 108.800 0.065 0.000 3.310 48 G HA2 0.432 4.392 3.960 0.000 0.000 0.176 48 G HA3 0.432 4.392 3.960 0.000 0.000 0.176 48 G C -0.486 174.265 174.900 -0.247 0.000 1.307 48 G CA -0.295 44.776 45.100 -0.049 0.000 0.935 48 G HN 0.633 nan 8.290 nan 0.000 0.628 49 E N -0.220 119.785 120.200 -0.324 0.000 2.342 49 E HA 0.546 4.896 4.350 0.000 0.000 0.257 49 E C -1.009 175.271 176.600 -0.533 0.000 1.150 49 E CA -0.117 55.915 56.400 -0.614 0.000 0.926 49 E CB 1.134 30.642 29.700 -0.320 0.000 1.074 49 E HN 0.318 nan 8.360 nan 0.000 0.449 50 F N -1.802 118.154 119.950 0.011 0.000 2.693 50 F HA 0.534 5.061 4.527 0.000 0.000 0.309 50 F C -0.143 175.670 175.800 0.022 0.000 1.129 50 F CA -1.121 56.883 58.000 0.008 0.000 0.948 50 F CB 1.028 40.027 39.000 -0.001 0.000 1.315 50 F HN 0.463 nan 8.300 nan 0.000 0.447 51 E N -0.081 120.279 120.200 0.266 0.000 2.408 51 E HA 0.550 4.900 4.350 0.000 0.000 0.266 51 E C -2.275 174.451 176.600 0.211 0.000 1.025 51 E CA -1.073 55.451 56.400 0.206 0.000 0.881 51 E CB 2.819 32.592 29.700 0.120 0.000 1.660 51 E HN 0.730 nan 8.360 nan 0.000 0.458 52 Y N 0.233 120.562 120.300 0.048 0.000 2.477 52 Y HA 0.649 5.199 4.550 0.000 0.000 0.347 52 Y C -1.208 174.702 175.900 0.017 0.000 0.981 52 Y CA -0.811 57.304 58.100 0.025 0.000 1.033 52 Y CB 1.634 40.103 38.460 0.016 0.000 1.245 52 Y HN 0.472 nan 8.280 nan 0.000 0.455 53 I N 3.944 124.544 120.570 0.050 0.000 2.689 53 I HA 0.263 4.433 4.170 0.000 0.000 0.299 53 I C -1.008 175.166 176.117 0.095 0.000 1.059 53 I CA -1.049 60.298 61.300 0.077 0.000 1.055 53 I CB 2.074 40.071 38.000 -0.005 0.000 1.243 53 I HN 0.635 nan 8.210 nan 0.000 0.425 54 D N 3.101 123.583 120.400 0.136 0.000 2.378 54 D HA 0.218 4.858 4.640 0.000 0.000 0.238 54 D C -0.518 175.820 176.300 0.063 0.000 1.180 54 D CA 0.395 54.473 54.000 0.131 0.000 0.895 54 D CB 0.798 41.644 40.800 0.077 0.000 1.192 54 D HN 0.389 nan 8.370 nan 0.000 0.438 55 D N -2.031 118.414 120.400 0.075 0.000 2.837 55 D HA 0.168 4.809 4.640 0.000 0.000 0.294 55 D C 0.184 176.538 176.300 0.090 0.000 1.158 55 D CA -0.477 53.559 54.000 0.061 0.000 1.073 55 D CB 0.873 41.699 40.800 0.043 0.000 1.419 55 D HN 0.328 nan 8.370 nan 0.000 0.584 56 H N -0.025 119.052 119.070 0.012 0.000 2.388 56 H HA 0.257 4.813 4.556 0.000 0.000 0.304 56 H C -0.046 175.290 175.328 0.014 0.000 1.049 56 H CA 0.959 57.014 56.048 0.011 0.000 1.371 56 H CB 0.541 30.306 29.762 0.004 0.000 1.436 56 H HN 0.335 nan 8.280 nan 0.000 0.544 57 R N -0.603 119.999 120.500 0.171 0.000 2.564 57 R HA 0.484 4.824 4.340 0.000 0.000 0.284 57 R C -0.235 176.098 176.300 0.054 0.000 1.031 57 R CA -0.005 56.148 56.100 0.089 0.000 0.904 57 R CB 2.255 32.563 30.300 0.013 0.000 1.199 57 R HN 0.150 nan 8.270 nan 0.000 0.443 58 S N 0.535 116.271 115.700 0.060 0.000 4.158 58 S HA -0.143 4.327 4.470 0.000 0.000 0.314 58 S C 0.538 175.194 174.600 0.092 0.000 1.865 58 S CA 0.995 59.228 58.200 0.055 0.000 4.249 58 S CB -1.872 61.338 63.200 0.016 0.000 0.203 58 S HN 1.533 nan 8.310 nan 0.000 0.454 59 G N 1.130 109.943 108.800 0.022 0.000 2.320 59 G HA2 0.477 4.437 3.960 0.000 0.000 0.297 59 G HA3 0.477 4.437 3.960 0.000 0.000 0.297 59 G C -2.588 172.162 174.900 -0.251 0.000 1.344 59 G CA -0.548 44.510 45.100 -0.069 0.000 0.851 59 G HN 0.412 nan 8.290 nan 0.000 0.567 60 K N 0.021 120.123 120.400 -0.496 0.000 2.427 60 K HA 0.593 4.913 4.320 0.000 0.000 0.252 60 K C -0.149 176.108 176.600 -0.572 0.000 0.931 60 K CA -0.646 55.413 56.287 -0.380 0.000 0.793 60 K CB 2.420 34.795 32.500 -0.209 0.000 1.211 60 K HN 0.805 nan 8.250 nan 0.000 0.426 61 I N -1.388 118.970 120.570 -0.352 0.000 3.062 61 I HA 0.632 4.802 4.170 0.000 0.000 0.318 61 I C -0.428 175.617 176.117 -0.120 0.000 1.026 61 I CA -0.708 60.441 61.300 -0.251 0.000 1.096 61 I CB 1.288 39.189 38.000 -0.166 0.000 1.348 61 I HN 0.147 nan 8.210 nan 0.000 0.543 62 V N 3.064 122.966 119.914 -0.021 0.000 2.686 62 V HA 0.564 4.684 4.120 0.000 0.000 0.306 62 V C -0.602 175.543 176.094 0.085 0.000 1.065 62 V CA -0.613 61.697 62.300 0.018 0.000 0.894 62 V CB 1.723 33.563 31.823 0.029 0.000 1.004 62 V HN 0.652 nan 8.190 nan 0.000 0.424 63 V N 3.593 123.550 119.914 0.072 0.000 2.588 63 V HA 0.514 4.634 4.120 0.000 0.000 0.304 63 V C -0.527 175.614 176.094 0.078 0.000 1.042 63 V CA -0.626 61.750 62.300 0.127 0.000 0.877 63 V CB 2.074 33.957 31.823 0.101 0.000 0.996 63 V HN 0.953 nan 8.190 nan 0.000 0.425 64 Q N 3.761 123.607 119.800 0.076 0.000 2.257 64 Q HA 0.686 5.026 4.340 0.000 0.000 0.255 64 Q C -1.259 174.769 176.000 0.046 0.000 0.920 64 Q CA -0.030 55.792 55.803 0.033 0.000 0.927 64 Q CB 1.462 30.196 28.738 -0.008 0.000 1.229 64 Q HN 0.683 nan 8.270 nan 0.000 0.433 65 L N 2.839 124.082 121.223 0.033 0.000 2.335 65 L HA 0.598 4.938 4.340 0.000 0.000 0.268 65 L C 0.238 177.120 176.870 0.019 0.000 1.016 65 L CA -0.641 54.220 54.840 0.036 0.000 0.805 65 L CB 1.441 43.516 42.059 0.027 0.000 1.311 65 L HN 0.974 nan 8.230 nan 0.000 0.456 66 N N -1.728 116.981 118.700 0.015 0.000 2.261 66 N HA 0.236 4.976 4.740 0.000 0.000 0.241 66 N C 0.177 175.680 175.510 -0.012 0.000 1.374 66 N CA 0.059 53.109 53.050 0.001 0.000 0.802 66 N CB 1.086 39.573 38.487 -0.000 0.000 1.339 66 N HN 0.795 nan 8.380 nan 0.000 0.498 67 G N 0.942 109.735 108.800 -0.012 0.000 2.291 67 G HA2 -0.261 3.699 3.960 0.000 0.000 0.271 67 G HA3 -0.261 3.699 3.960 0.000 0.000 0.271 67 G C 0.623 175.494 174.900 -0.048 0.000 1.099 67 G CA 0.119 45.204 45.100 -0.024 0.000 0.919 67 G HN 0.273 nan 8.290 nan 0.000 0.496 68 R N -1.033 119.434 120.500 -0.055 0.000 2.191 68 R HA 0.249 4.589 4.340 0.000 0.000 0.196 68 R C 1.534 177.773 176.300 -0.101 0.000 0.991 68 R CA 0.251 56.276 56.100 -0.125 0.000 1.075 68 R CB -0.114 30.074 30.300 -0.188 0.000 1.040 68 R HN 0.504 nan 8.270 nan 0.000 0.526 69 L N 2.513 123.725 121.223 -0.018 0.000 2.410 69 L HA 0.145 4.485 4.340 0.000 0.000 0.273 69 L C 1.170 178.002 176.870 -0.063 0.000 1.152 69 L CA -0.078 54.764 54.840 0.003 0.000 0.855 69 L CB 0.412 42.481 42.059 0.016 0.000 1.129 69 L HN 0.079 nan 8.230 nan 0.000 0.463 70 N N 2.193 120.823 118.700 -0.116 0.000 2.418 70 N HA 0.064 4.804 4.740 0.000 0.000 0.199 70 N C 0.123 175.507 175.510 -0.210 0.000 1.044 70 N CA 0.654 53.630 53.050 -0.123 0.000 0.943 70 N CB 0.539 39.010 38.487 -0.028 0.000 1.154 70 N HN 0.486 nan 8.380 nan 0.000 0.467 71 K N 1.107 121.181 120.400 -0.542 0.000 2.553 71 K HA 0.316 4.636 4.320 0.000 0.000 0.250 71 K C -1.323 174.982 176.600 -0.491 0.000 0.953 71 K CA -0.533 55.512 56.287 -0.404 0.000 0.800 71 K CB 1.414 33.827 32.500 -0.146 0.000 1.243 71 K HN 0.284 nan 8.250 nan 0.000 0.435 72 C N 0.958 120.048 119.300 -0.349 0.000 2.470 72 C HA 1.060 5.520 4.460 0.000 0.000 0.341 72 C C 0.414 174.980 174.990 -0.707 0.000 1.190 72 C CA -0.419 58.270 59.018 -0.549 0.000 1.904 72 C CB 0.453 28.009 27.740 -0.307 0.000 2.354 72 C HN 0.936 nan 8.230 nan 0.000 0.509 73 G N 0.067 108.120 108.800 -1.245 0.000 2.466 73 G HA2 0.636 4.596 3.960 0.000 0.000 0.291 73 G HA3 0.636 4.596 3.960 0.000 0.000 0.291 73 G C -0.990 173.493 174.900 -0.695 0.000 1.460 73 G CA 0.036 44.658 45.100 -0.797 0.000 0.791 73 G HN 1.872 nan 8.290 nan 0.000 0.505 74 V N -1.338 118.459 119.914 -0.194 0.000 3.134 74 V HA 0.759 4.879 4.120 0.000 0.000 0.313 74 V C 0.041 176.213 176.094 0.129 0.000 1.069 74 V CA -1.125 61.151 62.300 -0.039 0.000 1.048 74 V CB 1.471 33.294 31.823 -0.001 0.000 1.119 74 V HN 0.609 nan 8.190 nan 0.000 0.461 75 I N 2.486 123.140 120.570 0.140 0.000 2.359 75 I HA 0.371 4.541 4.170 0.000 0.000 0.284 75 I C 1.021 177.193 176.117 0.093 0.000 1.018 75 I CA -0.001 61.421 61.300 0.202 0.000 1.173 75 I CB 0.349 38.496 38.000 0.245 0.000 1.326 75 I HN 0.808 nan 8.210 nan 0.000 0.462 76 S N 6.245 121.992 115.700 0.080 0.000 2.348 76 S HA 0.058 4.528 4.470 0.000 0.000 0.219 76 S C -1.490 173.055 174.600 -0.091 0.000 1.033 76 S CA 0.550 58.754 58.200 0.006 0.000 0.974 76 S CB -0.960 62.257 63.200 0.029 0.000 0.868 76 S HN 0.558 nan 8.310 nan 0.000 0.459 77 P HA 0.223 nan 4.420 nan 0.000 0.271 77 P C -0.740 176.209 177.300 -0.585 0.000 1.226 77 P CA 0.192 63.004 63.100 -0.480 0.000 0.765 77 P CB 0.276 31.484 31.700 -0.820 0.000 0.835 78 R N 3.453 123.728 120.500 -0.375 0.000 2.608 78 R HA 0.273 4.613 4.340 0.000 0.000 0.277 78 R C -0.113 176.061 176.300 -0.210 0.000 1.341 78 R CA -0.348 55.619 56.100 -0.222 0.000 1.199 78 R CB -0.377 29.852 30.300 -0.118 0.000 1.156 78 R HN 0.389 nan 8.270 nan 0.000 0.558 79 F N 0.730 120.658 119.950 -0.038 0.000 2.440 79 F HA 0.075 4.602 4.527 0.000 0.000 0.323 79 F C 1.379 177.088 175.800 -0.151 0.000 1.192 79 F CA -0.315 57.670 58.000 -0.024 0.000 1.252 79 F CB 0.390 39.457 39.000 0.113 0.000 1.214 79 F HN 0.268 nan 8.300 nan 0.000 0.578 80 N N 1.001 119.789 118.700 0.146 0.000 2.488 80 N HA 0.337 5.077 4.740 0.000 0.000 0.274 80 N C -0.812 174.584 175.510 -0.190 0.000 1.111 80 N CA -0.150 52.901 53.050 0.001 0.000 0.974 80 N CB 1.460 39.995 38.487 0.079 0.000 1.089 80 N HN 0.378 nan 8.380 nan 0.000 0.465 81 V N -0.512 119.240 119.914 -0.270 0.000 2.769 81 V HA 0.641 4.761 4.120 0.000 0.000 0.312 81 V C 0.023 176.068 176.094 -0.081 0.000 1.058 81 V CA -0.860 61.241 62.300 -0.332 0.000 0.952 81 V CB 1.979 33.559 31.823 -0.406 0.000 1.019 81 V HN 0.451 nan 8.190 nan 0.000 0.445 82 K N 2.005 122.412 120.400 0.012 0.000 2.346 82 K HA 0.677 4.997 4.320 0.000 0.000 0.238 82 K C -1.046 175.586 176.600 0.052 0.000 1.039 82 K CA -0.937 55.383 56.287 0.054 0.000 0.861 82 K CB 2.178 34.738 32.500 0.100 0.000 1.278 82 K HN 0.534 nan 8.250 nan 0.000 0.460 83 I N 1.239 121.841 120.570 0.055 0.000 3.595 83 I HA 0.204 4.374 4.170 0.000 0.000 0.336 83 I C 0.764 176.917 176.117 0.060 0.000 1.402 83 I CA 0.204 61.534 61.300 0.050 0.000 1.223 83 I CB 0.338 38.374 38.000 0.060 0.000 1.455 83 I HN 0.941 nan 8.210 nan 0.000 0.456 84 G N 0.354 109.198 108.800 0.072 0.000 4.120 84 G HA2 -0.014 3.946 3.960 0.000 0.000 0.195 84 G HA3 -0.014 3.946 3.960 0.000 0.000 0.195 84 G C -0.477 174.482 174.900 0.098 0.000 1.420 84 G CA -0.420 44.723 45.100 0.072 0.000 0.981 84 G HN 0.293 nan 8.290 nan 0.000 0.496 85 D N 1.351 121.833 120.400 0.137 0.000 2.508 85 D HA 0.453 5.093 4.640 0.000 0.000 0.224 85 D C 0.924 177.408 176.300 0.306 0.000 1.171 85 D CA -0.031 54.103 54.000 0.224 0.000 1.006 85 D CB 1.082 42.053 40.800 0.285 0.000 1.073 85 D HN 0.189 nan 8.370 nan 0.000 0.513 86 I N 0.930 121.644 120.570 0.240 0.000 3.300 86 I HA -0.027 4.143 4.170 0.000 0.000 0.279 86 I C 2.139 178.452 176.117 0.327 0.000 1.172 86 I CA 0.309 61.763 61.300 0.257 0.000 1.431 86 I CB -0.085 38.033 38.000 0.197 0.000 1.240 86 I HN 0.240 nan 8.210 nan 0.000 0.453 87 E N 1.623 121.954 120.200 0.218 0.000 2.502 87 E HA -0.134 4.216 4.350 0.000 0.000 0.194 87 E C 1.859 178.514 176.600 0.091 0.000 1.062 87 E CA 0.418 56.911 56.400 0.154 0.000 0.867 87 E CB -0.124 29.637 29.700 0.101 0.000 0.888 87 E HN 0.387 nan 8.360 nan 0.000 0.510 88 K N 0.526 120.972 120.400 0.077 0.000 2.103 88 K HA -0.089 4.231 4.320 0.000 0.000 0.204 88 K C 1.509 177.992 176.600 -0.195 0.000 1.052 88 K CA 1.299 57.512 56.287 -0.124 0.000 0.945 88 K CB -0.010 32.313 32.500 -0.294 0.000 0.722 88 K HN 0.291 nan 8.250 nan 0.000 0.443 89 W N 0.859 122.125 121.300 -0.057 0.000 2.407 89 W HA -0.088 4.572 4.660 0.000 0.000 0.305 89 W C 1.898 178.376 176.519 -0.068 0.000 1.196 89 W CA 1.167 58.472 57.345 -0.066 0.000 1.311 89 W CB -0.679 28.759 29.460 -0.037 0.000 1.135 89 W HN 0.133 nan 8.180 nan 0.000 0.514 90 T N 0.580 115.242 114.554 0.182 0.000 2.977 90 T HA -0.083 4.267 4.350 0.000 0.000 0.271 90 T C 1.931 176.629 174.700 -0.003 0.000 1.105 90 T CA 1.325 63.467 62.100 0.070 0.000 1.116 90 T CB -0.336 68.594 68.868 0.103 0.000 0.878 90 T HN 0.140 nan 8.240 nan 0.000 0.509 91 A N 2.932 125.739 122.820 -0.022 0.000 1.873 91 A HA -0.143 4.177 4.320 0.000 0.000 0.215 91 A C 2.154 179.675 177.584 -0.104 0.000 1.186 91 A CA 1.813 53.811 52.037 -0.065 0.000 0.616 91 A CB -0.518 18.435 19.000 -0.078 0.000 0.823 91 A HN 0.694 nan 8.150 nan 0.000 0.442 92 N N -0.721 117.909 118.700 -0.116 0.000 2.387 92 N HA 0.050 4.790 4.740 0.000 0.000 0.176 92 N C 1.196 176.594 175.510 -0.187 0.000 1.022 92 N CA 0.782 53.748 53.050 -0.140 0.000 0.883 92 N CB -0.520 37.883 38.487 -0.138 0.000 1.019 92 N HN 0.218 nan 8.380 nan 0.000 0.435 93 L N 0.515 121.634 121.223 -0.174 0.000 1.989 93 L HA 0.065 4.405 4.340 0.000 0.000 0.211 93 L C 0.566 177.162 176.870 -0.456 0.000 1.071 93 L CA 1.341 55.986 54.840 -0.326 0.000 0.749 93 L CB -0.690 41.306 42.059 -0.105 0.000 0.890 93 L HN 0.247 nan 8.230 nan 0.000 0.431 94 L N 0.027 121.081 121.223 -0.282 0.000 2.265 94 L HA 0.237 4.577 4.340 0.000 0.000 0.289 94 L C -1.569 175.069 176.870 -0.385 0.000 1.033 94 L CA -1.467 53.151 54.840 -0.370 0.000 0.814 94 L CB 1.015 42.965 42.059 -0.181 0.000 1.203 94 L HN -0.075 nan 8.230 nan 0.000 0.423 95 P HA -0.008 nan 4.420 nan 0.000 0.229 95 P C 0.121 177.281 177.300 -0.234 0.000 1.160 95 P CA 0.517 63.425 63.100 -0.320 0.000 0.777 95 P CB 0.461 31.977 31.700 -0.307 0.000 0.814 96 A N -0.107 122.554 122.820 -0.264 0.000 2.337 96 A HA 0.652 4.973 4.320 0.000 0.000 0.329 96 A C 0.008 177.571 177.584 -0.035 0.000 1.146 96 A CA -0.544 51.445 52.037 -0.080 0.000 0.800 96 A CB 1.206 20.240 19.000 0.057 0.000 1.220 96 A HN -0.185 nan 8.150 nan 0.000 0.472 97 R N 0.796 121.297 120.500 0.002 0.000 2.664 97 R HA 0.521 4.861 4.340 0.000 0.000 0.286 97 R C 0.200 176.505 176.300 0.007 0.000 0.967 97 R CA -0.317 55.792 56.100 0.015 0.000 0.933 97 R CB 1.370 31.669 30.300 -0.000 0.000 1.146 97 R HN 1.116 nan 8.270 nan 0.000 0.468 98 Q N 0.137 119.947 119.800 0.017 0.000 6.426 98 Q HA -0.218 4.122 4.340 0.000 0.000 0.311 98 Q C -0.798 175.207 176.000 0.009 0.000 1.913 98 Q CA 0.949 56.724 55.803 -0.046 0.000 0.451 98 Q CB -1.100 27.531 28.738 -0.178 0.000 0.192 98 Q HN 0.411 nan 8.270 nan 0.000 0.758 99 F N 1.258 121.262 119.950 0.090 0.000 2.429 99 F HA 0.505 5.032 4.527 0.000 0.000 0.348 99 F C 1.440 177.330 175.800 0.149 0.000 1.109 99 F CA 1.650 59.740 58.000 0.151 0.000 1.232 99 F CB 1.153 40.240 39.000 0.145 0.000 1.157 99 F HN 0.484 nan 8.300 nan 0.000 0.564 100 G N 2.083 111.153 108.800 0.449 0.000 2.756 100 G HA2 0.015 3.976 3.960 0.000 0.000 0.678 100 G HA3 0.015 3.976 3.960 0.000 0.000 0.678 100 G C -1.788 173.168 174.900 0.094 0.000 1.349 100 G CA -0.483 44.690 45.100 0.121 0.000 0.847 100 G HN 1.209 nan 8.290 nan 0.000 0.548 101 Y N -4.059 116.260 120.300 0.031 0.000 2.656 101 Y HA 0.690 5.240 4.550 0.000 0.000 0.334 101 Y C -0.251 175.476 175.900 -0.288 0.000 1.179 101 Y CA -1.459 56.560 58.100 -0.136 0.000 1.050 101 Y CB 0.775 39.282 38.460 0.079 0.000 1.308 101 Y HN 0.815 nan 8.280 nan 0.000 0.456 102 V N 3.405 123.017 119.914 -0.504 0.000 2.472 102 V HA 0.387 4.507 4.120 0.000 0.000 0.290 102 V C -0.247 175.790 176.094 -0.095 0.000 1.037 102 V CA -0.763 61.383 62.300 -0.256 0.000 0.908 102 V CB 1.583 33.244 31.823 -0.269 0.000 0.985 102 V HN 0.547 nan 8.190 nan 0.000 0.454 103 I N 5.513 125.997 120.570 -0.143 0.000 2.315 103 I HA 0.380 4.550 4.170 0.000 0.000 0.291 103 I C -0.062 175.959 176.117 -0.159 0.000 1.006 103 I CA -0.056 61.110 61.300 -0.223 0.000 1.265 103 I CB 1.110 38.703 38.000 -0.679 0.000 1.387 103 I HN 0.406 nan 8.210 nan 0.000 0.475 104 L N 5.526 126.702 121.223 -0.078 0.000 2.322 104 L HA 0.429 4.769 4.340 0.000 0.000 0.279 104 L C 0.518 177.359 176.870 -0.048 0.000 1.036 104 L CA -0.621 54.180 54.840 -0.066 0.000 0.807 104 L CB 1.289 43.327 42.059 -0.036 0.000 1.226 104 L HN 0.454 nan 8.230 nan 0.000 0.433 105 T N 1.276 115.804 114.554 -0.043 0.000 2.863 105 T HA 0.214 4.564 4.350 0.000 0.000 0.299 105 T C 0.583 175.270 174.700 -0.021 0.000 0.973 105 T CA -0.425 61.665 62.100 -0.017 0.000 0.994 105 T CB 0.177 69.038 68.868 -0.011 0.000 0.961 105 T HN 0.780 nan 8.240 nan 0.000 0.552 106 T N 0.240 114.787 114.554 -0.012 0.000 2.771 106 T HA 0.283 4.633 4.350 0.000 0.000 0.290 106 T C 1.789 176.486 174.700 -0.004 0.000 1.005 106 T CA -0.542 61.552 62.100 -0.010 0.000 0.944 106 T CB 0.882 69.747 68.868 -0.006 0.000 1.147 106 T HN 0.248 nan 8.240 nan 0.000 0.534 107 S N -0.548 115.152 115.700 0.000 0.000 2.414 107 S HA 0.189 4.659 4.470 0.000 0.000 0.227 107 S C 1.635 176.238 174.600 0.006 0.000 1.022 107 S CA 0.331 58.534 58.200 0.004 0.000 0.958 107 S CB -0.992 62.213 63.200 0.008 0.000 0.797 107 S HN 0.932 nan 8.310 nan 0.000 0.493 108 A N 1.131 123.955 122.820 0.007 0.000 3.117 108 A HA 0.594 4.914 4.320 0.000 0.000 0.255 108 A C 1.047 178.635 177.584 0.006 0.000 1.583 108 A CA 0.304 52.345 52.037 0.008 0.000 1.234 108 A CB -1.560 17.445 19.000 0.009 0.000 1.076 108 A HN 1.014 nan 8.150 nan 0.000 0.653 109 G N -0.239 108.565 108.800 0.006 0.000 2.632 109 G HA2 -0.176 3.784 3.960 0.000 0.000 0.224 109 G HA3 -0.176 3.784 3.960 0.000 0.000 0.224 109 G C -0.324 174.583 174.900 0.012 0.000 1.341 109 G CA -0.218 44.887 45.100 0.008 0.000 0.880 109 G HN 0.762 nan 8.290 nan 0.000 0.566 110 I N 1.622 122.205 120.570 0.022 0.000 2.339 110 I HA 0.607 4.777 4.170 0.000 0.000 0.290 110 I C 0.889 177.027 176.117 0.036 0.000 0.994 110 I CA -0.325 60.998 61.300 0.038 0.000 1.191 110 I CB 1.142 39.189 38.000 0.078 0.000 1.343 110 I HN 0.854 nan 8.210 nan 0.000 0.458 111 M N 2.940 122.549 119.600 0.015 0.000 3.372 111 M HA 0.596 5.076 4.480 0.000 0.000 0.292 111 M C -1.314 174.979 176.300 -0.011 0.000 1.391 111 M CA -0.916 54.384 55.300 0.000 0.000 0.786 111 M CB 1.204 33.802 32.600 -0.003 0.000 1.798 111 M HN 0.186 nan 8.290 nan 0.000 0.442 112 D N -0.289 120.107 120.400 -0.006 0.000 2.383 112 D HA 0.197 4.837 4.640 0.000 0.000 0.248 112 D C 0.980 177.343 176.300 0.104 0.000 1.170 112 D CA 0.188 54.219 54.000 0.051 0.000 0.977 112 D CB 0.729 41.572 40.800 0.071 0.000 1.120 112 D HN 0.750 nan 8.370 nan 0.000 0.481 113 H N 0.490 119.563 119.070 0.005 0.000 2.448 113 H HA 0.035 4.591 4.556 0.000 0.000 0.292 113 H C 1.365 176.689 175.328 -0.007 0.000 1.035 113 H CA 1.083 57.133 56.048 0.002 0.000 1.349 113 H CB -0.082 29.699 29.762 0.032 0.000 1.425 113 H HN 0.442 nan 8.280 nan 0.000 0.539 114 E N 1.118 121.052 120.200 -0.443 0.000 2.230 114 E HA -0.082 4.268 4.350 0.000 0.000 0.192 114 E C 2.321 178.808 176.600 -0.189 0.000 0.987 114 E CA 0.715 56.871 56.400 -0.406 0.000 0.841 114 E CB 0.067 29.509 29.700 -0.429 0.000 0.783 114 E HN 0.643 nan 8.360 nan 0.000 0.481 115 E N -0.486 119.652 120.200 -0.104 0.000 2.150 115 E HA -0.152 4.198 4.350 0.000 0.000 0.193 115 E C 1.755 178.311 176.600 -0.072 0.000 0.985 115 E CA 0.888 57.250 56.400 -0.063 0.000 0.814 115 E CB -0.096 29.593 29.700 -0.019 0.000 0.752 115 E HN 0.311 nan 8.360 nan 0.000 0.466 116 A N 1.096 123.877 122.820 -0.064 0.000 1.969 116 A HA -0.123 4.197 4.320 0.000 0.000 0.218 116 A C 2.054 179.568 177.584 -0.117 0.000 1.169 116 A CA 1.017 53.018 52.037 -0.059 0.000 0.635 116 A CB -0.289 18.698 19.000 -0.022 0.000 0.810 116 A HN 0.164 nan 8.150 nan 0.000 0.445 117 R N -1.054 119.343 120.500 -0.171 0.000 2.153 117 R HA 0.018 4.358 4.340 0.000 0.000 0.218 117 R C 2.376 178.369 176.300 -0.510 0.000 1.072 117 R CA 0.993 56.926 56.100 -0.278 0.000 0.990 117 R CB -0.217 29.956 30.300 -0.211 0.000 0.889 117 R HN 0.506 nan 8.270 nan 0.000 0.452 118 R N 1.129 121.441 120.500 -0.313 0.000 2.073 118 R HA -0.071 4.269 4.340 0.000 0.000 0.229 118 R C 1.402 177.600 176.300 -0.170 0.000 1.120 118 R CA 1.158 57.112 56.100 -0.243 0.000 0.967 118 R CB 0.224 30.464 30.300 -0.100 0.000 0.862 118 R HN -0.054 nan 8.270 nan 0.000 0.436 119 K N -0.230 120.108 120.400 -0.102 0.000 2.228 119 K HA -0.042 4.278 4.320 0.000 0.000 0.202 119 K C -0.183 176.498 176.600 0.135 0.000 1.051 119 K CA 0.879 57.185 56.287 0.031 0.000 0.960 119 K CB -0.373 32.136 32.500 0.015 0.000 0.743 119 K HN 0.380 nan 8.250 nan 0.000 0.458 120 H N -1.768 117.301 119.070 -0.002 0.000 3.030 120 H HA -0.080 4.476 4.556 0.000 0.000 0.324 120 H C -1.166 174.164 175.328 0.003 0.000 1.323 120 H CA 0.245 56.294 56.048 0.001 0.000 1.207 120 H CB -2.083 27.680 29.762 0.002 0.000 1.442 120 H HN -0.132 nan 8.280 nan 0.000 0.443 121 V N 0.716 120.657 119.914 0.045 0.000 2.709 121 V HA 0.629 4.749 4.120 0.000 0.000 0.308 121 V C 0.497 176.599 176.094 0.014 0.000 1.062 121 V CA -0.179 62.142 62.300 0.034 0.000 0.901 121 V CB 2.233 34.070 31.823 0.023 0.000 1.003 121 V HN 0.566 nan 8.190 nan 0.000 0.425 122 S N 2.665 118.374 115.700 0.015 0.000 2.745 122 S HA 1.025 5.495 4.470 0.000 0.000 0.292 122 S C 0.194 174.788 174.600 -0.011 0.000 1.127 122 S CA 0.107 58.308 58.200 0.001 0.000 1.007 122 S CB 2.100 65.306 63.200 0.011 0.000 1.165 122 S HN 1.650 nan 8.310 nan 0.000 0.544 123 G N -0.288 108.494 108.800 -0.029 0.000 2.512 123 G HA2 0.353 4.313 3.960 0.000 0.000 0.181 123 G HA3 0.353 4.313 3.960 0.000 0.000 0.181 123 G C -1.614 173.250 174.900 -0.061 0.000 1.173 123 G CA -0.712 44.368 45.100 -0.034 0.000 0.988 123 G HN 0.646 nan 8.290 nan 0.000 0.485 124 K N -0.452 119.908 120.400 -0.066 0.000 2.400 124 K HA 0.796 5.116 4.320 0.000 0.000 0.249 124 K C 0.008 176.538 176.600 -0.117 0.000 1.069 124 K CA -0.575 55.660 56.287 -0.087 0.000 0.965 124 K CB 0.903 33.368 32.500 -0.058 0.000 1.365 124 K HN 0.856 nan 8.250 nan 0.000 0.539 125 I N -2.045 118.456 120.570 -0.115 0.000 2.969 125 I HA 0.361 4.531 4.170 0.000 0.000 0.307 125 I C 0.210 176.290 176.117 -0.062 0.000 1.149 125 I CA -0.895 60.337 61.300 -0.113 0.000 1.008 125 I CB 1.809 39.709 38.000 -0.166 0.000 1.232 125 I HN 0.305 nan 8.210 nan 0.000 0.435 126 L N 1.701 122.888 121.223 -0.059 0.000 2.675 126 L HA 0.645 4.985 4.340 0.000 0.000 0.178 126 L C 0.956 177.813 176.870 -0.022 0.000 1.135 126 L CA 0.498 55.325 54.840 -0.022 0.000 0.855 126 L CB 0.542 42.612 42.059 0.018 0.000 1.235 126 L HN 0.916 nan 8.230 nan 0.000 0.499 127 G N -0.576 108.167 108.800 -0.095 0.000 2.600 127 G HA2 0.460 4.420 3.960 0.000 0.000 0.293 127 G HA3 0.460 4.420 3.960 0.000 0.000 0.293 127 G C -1.935 172.901 174.900 -0.105 0.000 1.408 127 G CA -0.486 44.551 45.100 -0.106 0.000 0.782 127 G HN -0.006 nan 8.290 nan 0.000 0.482 128 F N -1.019 118.870 119.950 -0.101 0.000 2.556 128 F HA 0.901 5.428 4.527 0.000 0.000 0.327 128 F C -0.651 175.038 175.800 -0.185 0.000 1.059 128 F CA -1.553 56.370 58.000 -0.129 0.000 0.953 128 F CB 2.177 41.173 39.000 -0.007 0.000 1.227 128 F HN 0.374 nan 8.300 nan 0.000 0.478 129 V N 2.392 122.204 119.914 -0.171 0.000 2.808 129 V HA 0.573 4.693 4.120 0.000 0.000 0.308 129 V C -1.169 174.786 176.094 -0.232 0.000 1.099 129 V CA -0.822 61.274 62.300 -0.340 0.000 0.920 129 V CB 1.509 32.982 31.823 -0.584 0.000 1.014 129 V HN 0.987 nan 8.190 nan 0.000 0.425 130 Y N 0.000 120.282 120.300 -0.030 0.000 2.660 130 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 130 Y CA 0.000 58.132 58.100 0.053 0.000 1.940 130 Y CB 0.000 38.496 38.460 0.061 0.000 1.050 130 Y HN 0.000 nan 8.280 nan 0.000 0.758