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 2pwm_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IEPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.262 177.300 -0.063 0.000 1.155 1 P CA 0.000 63.075 63.100 -0.041 0.000 0.800 1 P CB 0.000 31.646 31.700 -0.090 0.000 0.726 2 I N -0.507 120.032 120.570 -0.052 0.000 2.569 2 I HA 0.909 5.079 4.170 0.000 0.000 0.296 2 I C -0.909 175.175 176.117 -0.056 0.000 1.028 2 I CA -1.218 60.055 61.300 -0.046 0.000 1.082 2 I CB 2.370 40.362 38.000 -0.014 0.000 1.264 2 I HN 0.179 nan 8.210 nan 0.000 0.429 3 V N 4.245 124.126 119.914 -0.054 0.000 3.007 3 V HA 0.394 4.514 4.120 0.000 0.000 0.311 3 V C -0.883 175.194 176.094 -0.029 0.000 1.120 3 V CA -0.441 61.832 62.300 -0.046 0.000 0.980 3 V CB 2.285 34.072 31.823 -0.060 0.000 1.033 3 V HN 0.979 nan 8.190 nan 0.000 0.429 4 Q N 3.690 123.476 119.800 -0.023 0.000 2.279 4 Q HA 0.325 4.665 4.340 0.000 0.000 0.256 4 Q C -0.054 175.937 176.000 -0.015 0.000 0.937 4 Q CA -0.508 55.286 55.803 -0.016 0.000 0.933 4 Q CB 0.923 29.652 28.738 -0.013 0.000 1.189 4 Q HN 0.924 nan 8.270 nan 0.000 0.417 5 N N 2.987 121.680 118.700 -0.011 0.000 2.364 5 N HA 0.003 4.743 4.740 0.000 0.000 0.264 5 N C 0.770 176.275 175.510 -0.008 0.000 1.263 5 N CA -0.255 52.789 53.050 -0.010 0.000 0.959 5 N CB 0.320 38.804 38.487 -0.006 0.000 1.204 5 N HN 0.707 nan 8.380 nan 0.000 0.550 6 L N -1.230 119.988 121.223 -0.007 0.000 2.081 6 L HA -0.206 4.134 4.340 0.000 0.000 0.212 6 L C 1.545 178.412 176.870 -0.006 0.000 1.080 6 L CA 1.622 56.458 54.840 -0.006 0.000 0.754 6 L CB -0.386 41.669 42.059 -0.006 0.000 0.893 6 L HN 0.566 nan 8.230 nan 0.000 0.433 7 Q N -0.511 119.286 119.800 -0.006 0.000 2.482 7 Q HA 0.098 4.438 4.340 0.000 0.000 0.209 7 Q C 1.322 177.319 176.000 -0.005 0.000 0.961 7 Q CA 0.759 56.559 55.803 -0.005 0.000 0.945 7 Q CB 0.161 28.896 28.738 -0.005 0.000 1.012 7 Q HN 0.500 nan 8.270 nan 0.000 0.515 8 G N -0.167 108.630 108.800 -0.006 0.000 2.143 8 G HA2 -0.297 3.663 3.960 0.000 0.000 0.249 8 G HA3 -0.297 3.663 3.960 0.000 0.000 0.249 8 G C -0.224 174.672 174.900 -0.006 0.000 0.981 8 G CA -0.093 45.004 45.100 -0.006 0.000 0.665 8 G HN 0.369 nan 8.290 nan 0.000 0.528 9 Q N -0.227 119.570 119.800 -0.006 0.000 2.245 9 Q HA 0.708 5.048 4.340 0.000 0.000 0.256 9 Q C 0.174 176.171 176.000 -0.005 0.000 0.942 9 Q CA -0.816 54.985 55.803 -0.005 0.000 0.896 9 Q CB 1.153 29.889 28.738 -0.004 0.000 1.272 9 Q HN 0.175 nan 8.270 nan 0.000 0.442 10 M N 3.003 122.601 119.600 -0.003 0.000 2.077 10 M HA 0.286 4.766 4.480 0.000 0.000 0.348 10 M C -0.399 175.903 176.300 0.004 0.000 1.252 10 M CA -0.419 54.879 55.300 -0.004 0.000 1.096 10 M CB 0.048 32.645 32.600 -0.004 0.000 1.568 10 M HN 0.562 nan 8.290 nan 0.000 0.456 11 V N 0.635 120.552 119.914 0.005 0.000 3.155 11 V HA 0.604 4.724 4.120 0.000 0.000 0.313 11 V C -0.218 175.896 176.094 0.034 0.000 1.162 11 V CA -1.132 61.185 62.300 0.027 0.000 1.048 11 V CB 1.553 33.393 31.823 0.027 0.000 1.092 11 V HN 0.866 nan 8.190 nan 0.000 0.447 12 H N 1.434 120.492 119.070 -0.020 0.000 3.064 12 H HA 0.311 4.867 4.556 0.000 0.000 0.329 12 H C -0.110 175.207 175.328 -0.019 0.000 1.020 12 H CA 1.425 57.461 56.048 -0.020 0.000 1.402 12 H CB 0.466 30.214 29.762 -0.023 0.000 1.379 12 H HN 0.929 nan 8.280 nan 0.000 0.594 13 Q N 4.040 123.400 119.800 -0.733 0.000 2.353 13 Q HA 0.568 4.908 4.340 0.000 0.000 0.268 13 Q C -0.956 174.563 176.000 -0.802 0.000 1.045 13 Q CA -1.029 54.437 55.803 -0.563 0.000 0.811 13 Q CB 1.537 30.118 28.738 -0.261 0.000 1.305 13 Q HN 0.908 nan 8.270 nan 0.000 0.447 14 A N 3.746 126.313 122.820 -0.422 0.000 2.448 14 A HA 0.121 4.441 4.320 0.000 0.000 0.239 14 A C 0.254 177.779 177.584 -0.099 0.000 1.080 14 A CA -0.317 51.642 52.037 -0.130 0.000 0.779 14 A CB 0.025 19.025 19.000 -0.001 0.000 1.026 14 A HN 0.940 nan 8.150 nan 0.000 0.499 15 I N 1.624 122.176 120.570 -0.030 0.000 2.906 15 I HA -0.014 4.157 4.170 0.000 0.000 0.301 15 I C 1.025 177.126 176.117 -0.026 0.000 1.221 15 I CA 0.587 61.868 61.300 -0.032 0.000 1.435 15 I CB 0.290 38.276 38.000 -0.023 0.000 1.345 15 I HN 0.811 nan 8.210 nan 0.000 0.558 16 S N 7.144 122.826 115.700 -0.030 0.000 2.632 16 S HA 0.415 4.885 4.470 0.000 0.000 0.267 16 S C -1.710 172.892 174.600 0.004 0.000 1.276 16 S CA -1.078 57.110 58.200 -0.021 0.000 0.998 16 S CB 1.365 64.549 63.200 -0.028 0.000 0.953 16 S HN 0.517 nan 8.310 nan 0.000 0.547 17 P HA -0.139 nan 4.420 nan 0.000 0.216 17 P C 1.531 178.846 177.300 0.025 0.000 1.157 17 P CA 1.494 64.605 63.100 0.018 0.000 0.880 17 P CB 0.026 31.733 31.700 0.010 0.000 0.791 18 R N -1.247 119.262 120.500 0.015 0.000 2.083 18 R HA -0.094 4.246 4.340 0.000 0.000 0.237 18 R C 2.316 178.635 176.300 0.032 0.000 1.137 18 R CA 2.043 58.154 56.100 0.018 0.000 0.951 18 R CB -1.300 29.004 30.300 0.007 0.000 0.851 18 R HN 0.202 nan 8.270 nan 0.000 0.434 19 T N 1.449 116.019 114.554 0.025 0.000 2.684 19 T HA -0.127 4.223 4.350 0.000 0.000 0.267 19 T C 1.824 176.583 174.700 0.098 0.000 1.036 19 T CA 1.161 63.283 62.100 0.037 0.000 1.148 19 T CB -0.161 68.705 68.868 -0.003 0.000 0.863 19 T HN 0.131 nan 8.240 nan 0.000 0.436 20 L N 0.926 122.209 121.223 0.100 0.000 2.056 20 L HA -0.109 4.231 4.340 0.000 0.000 0.207 20 L C 2.634 179.607 176.870 0.170 0.000 1.078 20 L CA 1.199 56.142 54.840 0.172 0.000 0.749 20 L CB -0.586 41.549 42.059 0.128 0.000 0.901 20 L HN 0.288 nan 8.230 nan 0.000 0.433 21 N N 0.393 119.152 118.700 0.098 0.000 2.043 21 N HA -0.207 4.533 4.740 0.000 0.000 0.193 21 N C 1.803 177.352 175.510 0.065 0.000 1.037 21 N CA 1.815 54.903 53.050 0.064 0.000 0.851 21 N CB -0.099 38.411 38.487 0.038 0.000 1.027 21 N HN 0.281 nan 8.380 nan 0.000 0.422 22 A N 0.359 123.230 122.820 0.085 0.000 1.908 22 A HA -0.187 4.133 4.320 0.000 0.000 0.218 22 A C 2.199 179.871 177.584 0.146 0.000 1.181 22 A CA 1.485 53.575 52.037 0.089 0.000 0.627 22 A CB -1.533 17.520 19.000 0.088 0.000 0.818 22 A HN 0.739 nan 8.150 nan 0.000 0.445 23 W N 1.419 122.720 121.300 0.002 0.000 2.335 23 W HA -0.265 4.395 4.660 0.000 0.000 0.311 23 W C 1.988 178.510 176.519 0.004 0.000 1.213 23 W CA 2.842 60.197 57.345 0.017 0.000 1.274 23 W CB -0.147 29.335 29.460 0.037 0.000 1.148 23 W HN 0.345 nan 8.180 nan 0.000 0.498 24 V N -0.217 119.618 119.914 -0.131 0.000 2.407 24 V HA -0.257 3.863 4.120 0.000 0.000 0.248 24 V C 2.156 178.103 176.094 -0.246 0.000 1.055 24 V CA 2.180 64.315 62.300 -0.275 0.000 1.049 24 V CB -1.082 30.674 31.823 -0.112 0.000 0.662 24 V HN 0.105 nan 8.190 nan 0.000 0.455 25 K N 0.457 120.774 120.400 -0.138 0.000 2.057 25 K HA -0.051 4.269 4.320 0.000 0.000 0.207 25 K C 2.200 178.704 176.600 -0.160 0.000 1.049 25 K CA 1.627 57.845 56.287 -0.115 0.000 0.931 25 K CB -0.477 31.992 32.500 -0.052 0.000 0.714 25 K HN 0.454 nan 8.250 nan 0.000 0.440 26 V N 0.961 120.767 119.914 -0.180 0.000 2.358 26 V HA -0.210 3.910 4.120 0.000 0.000 0.246 26 V C 2.249 178.108 176.094 -0.391 0.000 1.047 26 V CA 1.406 63.586 62.300 -0.201 0.000 1.035 26 V CB -0.216 31.570 31.823 -0.062 0.000 0.658 26 V HN 0.086 nan 8.190 nan 0.000 0.452 27 V N -0.164 119.364 119.914 -0.643 0.000 2.295 27 V HA -0.294 3.826 4.120 0.000 0.000 0.246 27 V C 2.401 178.219 176.094 -0.460 0.000 1.049 27 V CA 2.199 64.050 62.300 -0.748 0.000 1.024 27 V CB -0.693 30.600 31.823 -0.884 0.000 0.648 27 V HN 0.604 nan 8.190 nan 0.000 0.447 28 E N -0.348 119.664 120.200 -0.313 0.000 2.097 28 E HA -0.305 4.045 4.350 0.000 0.000 0.196 28 E C 2.270 178.774 176.600 -0.160 0.000 1.000 28 E CA 1.824 58.113 56.400 -0.185 0.000 0.804 28 E CB -0.076 29.542 29.700 -0.137 0.000 0.740 28 E HN 0.724 nan 8.360 nan 0.000 0.454 29 E N 0.021 120.116 120.200 -0.176 0.000 2.216 29 E HA -0.053 4.297 4.350 0.000 0.000 0.192 29 E C 1.211 177.721 176.600 -0.150 0.000 0.973 29 E CA 0.552 56.874 56.400 -0.130 0.000 0.851 29 E CB 0.366 30.008 29.700 -0.097 0.000 0.804 29 E HN 0.015 nan 8.360 nan 0.000 0.477 30 K N -0.343 119.918 120.400 -0.231 0.000 2.440 30 K HA 0.316 4.636 4.320 0.000 0.000 0.207 30 K C -0.132 176.216 176.600 -0.419 0.000 1.112 30 K CA 0.074 56.219 56.287 -0.237 0.000 1.036 30 K CB 1.567 33.972 32.500 -0.158 0.000 0.935 30 K HN -0.036 nan 8.250 nan 0.000 0.564 31 A N 1.190 123.586 122.820 -0.708 0.000 2.492 31 A HA 0.296 4.616 4.320 0.000 0.000 0.254 31 A C -0.582 176.180 177.584 -1.369 0.000 1.091 31 A CA 0.355 51.532 52.037 -1.434 0.000 0.768 31 A CB -0.305 17.407 19.000 -2.146 0.000 1.028 31 A HN 0.219 nan 8.150 nan 0.000 0.498 32 F N 2.389 121.504 119.950 -1.393 0.000 2.627 32 F HA 0.197 4.724 4.527 -0.000 0.000 0.329 32 F C 1.186 176.731 175.800 -0.425 0.000 1.378 32 F CA -0.159 57.359 58.000 -0.804 0.000 1.134 32 F CB 0.536 39.096 39.000 -0.734 0.000 1.229 32 F HN 0.605 nan 8.300 nan 0.000 0.537 33 S N -0.340 115.264 115.700 -0.160 0.000 2.584 33 S HA 0.195 4.665 4.470 0.000 0.000 0.270 33 S C -1.629 172.995 174.600 0.040 0.000 1.346 33 S CA -0.947 57.264 58.200 0.018 0.000 1.018 33 S CB 1.014 64.215 63.200 0.001 0.000 0.899 33 S HN 0.112 nan 8.310 nan 0.000 0.542 34 P HA -0.153 nan 4.420 nan 0.000 0.217 34 P C 0.927 178.262 177.300 0.058 0.000 1.148 34 P CA 1.461 64.599 63.100 0.063 0.000 0.834 34 P CB -0.109 31.625 31.700 0.057 0.000 0.783 35 E N -0.922 119.302 120.200 0.040 0.000 2.409 35 E HA -0.088 4.262 4.350 0.000 0.000 0.198 35 E C 1.849 178.482 176.600 0.055 0.000 1.024 35 E CA 0.280 56.703 56.400 0.039 0.000 0.861 35 E CB -0.516 29.194 29.700 0.017 0.000 0.788 35 E HN 0.104 nan 8.360 nan 0.000 0.521 36 V N 1.035 120.983 119.914 0.056 0.000 2.548 36 V HA -0.201 3.919 4.120 0.000 0.000 0.249 36 V C 1.873 178.097 176.094 0.217 0.000 1.055 36 V CA 1.225 63.590 62.300 0.107 0.000 1.065 36 V CB -0.128 31.733 31.823 0.063 0.000 0.681 36 V HN 0.246 nan 8.190 nan 0.000 0.462 37 I N 0.476 121.149 120.570 0.173 0.000 2.142 37 I HA -0.126 4.044 4.170 0.000 0.000 0.240 37 I C -0.120 176.123 176.117 0.210 0.000 1.078 37 I CA 1.595 63.017 61.300 0.203 0.000 1.343 37 I CB -1.584 36.495 38.000 0.132 0.000 1.046 37 I HN 0.359 nan 8.210 nan 0.000 0.405 38 P HA -0.154 nan 4.420 nan 0.000 0.218 38 P C 1.793 179.156 177.300 0.104 0.000 1.148 38 P CA 1.371 64.531 63.100 0.100 0.000 0.822 38 P CB -0.005 31.737 31.700 0.071 0.000 0.784 39 M N -2.251 117.441 119.600 0.153 0.000 2.098 39 M HA -0.052 4.428 4.480 0.000 0.000 0.262 39 M C 2.072 178.498 176.300 0.211 0.000 1.072 39 M CA 1.457 56.859 55.300 0.171 0.000 1.133 39 M CB -1.779 30.940 32.600 0.199 0.000 1.344 39 M HN -0.055 nan 8.290 nan 0.000 0.414 40 F N 1.211 121.262 119.950 0.169 0.000 2.091 40 F HA -0.275 4.252 4.527 0.000 0.000 0.299 40 F C 2.825 178.555 175.800 -0.116 0.000 1.103 40 F CA 2.161 60.149 58.000 -0.019 0.000 1.228 40 F CB -0.697 38.312 39.000 0.015 0.000 0.984 40 F HN 0.207 nan 8.300 nan 0.000 0.477 41 S N 0.015 115.637 115.700 -0.130 0.000 2.370 41 S HA -0.203 4.267 4.470 0.000 0.000 0.226 41 S C 2.226 176.677 174.600 -0.249 0.000 1.033 41 S CA 1.514 59.579 58.200 -0.225 0.000 1.011 41 S CB -0.876 62.324 63.200 0.000 0.000 0.852 41 S HN 0.559 nan 8.310 nan 0.000 0.457 42 A N 0.853 123.588 122.820 -0.142 0.000 1.930 42 A HA 0.274 4.594 4.320 0.000 0.000 0.215 42 A C 2.196 179.686 177.584 -0.156 0.000 1.176 42 A CA 0.884 52.852 52.037 -0.115 0.000 0.632 42 A CB -0.597 18.376 19.000 -0.045 0.000 0.819 42 A HN 0.562 nan 8.150 nan 0.000 0.445 43 L N 0.550 121.663 121.223 -0.183 0.000 2.201 43 L HA -0.103 4.237 4.340 0.000 0.000 0.212 43 L C 2.364 179.040 176.870 -0.323 0.000 1.105 43 L CA 1.388 56.114 54.840 -0.189 0.000 0.775 43 L CB -0.184 41.822 42.059 -0.088 0.000 0.913 43 L HN 0.551 nan 8.230 nan 0.000 0.440 44 S N -1.673 113.711 115.700 -0.526 0.000 2.605 44 S HA -0.001 4.469 4.470 0.000 0.000 0.217 44 S C 0.589 174.978 174.600 -0.352 0.000 0.958 44 S CA -0.499 57.369 58.200 -0.553 0.000 0.919 44 S CB -0.333 62.281 63.200 -0.977 0.000 0.780 44 S HN 0.356 nan 8.310 nan 0.000 0.507 45 E N 1.334 121.380 120.200 -0.257 0.000 2.465 45 E HA 0.340 4.690 4.350 0.000 0.000 0.260 45 E C 1.277 177.804 176.600 -0.121 0.000 0.980 45 E CA 0.907 57.208 56.400 -0.166 0.000 0.927 45 E CB -0.394 29.235 29.700 -0.118 0.000 0.934 45 E HN 0.468 nan 8.360 nan 0.000 0.459 46 G N 2.565 111.309 108.800 -0.094 0.000 2.184 46 G HA2 -0.347 3.613 3.960 0.000 0.000 0.264 46 G HA3 -0.347 3.613 3.960 0.000 0.000 0.264 46 G C 0.334 175.215 174.900 -0.032 0.000 0.975 46 G CA 0.149 45.220 45.100 -0.047 0.000 0.642 46 G HN 0.911 nan 8.290 nan 0.000 0.536 47 A N 0.671 123.442 122.820 -0.081 0.000 2.462 47 A HA 0.645 4.965 4.320 0.000 0.000 0.243 47 A C 1.115 178.675 177.584 -0.040 0.000 1.076 47 A CA 1.153 53.154 52.037 -0.059 0.000 0.773 47 A CB 0.150 19.064 19.000 -0.142 0.000 1.010 47 A HN 1.760 nan 8.150 nan 0.000 0.493 48 T N 0.568 115.116 114.554 -0.009 0.000 2.828 48 T HA 0.361 4.711 4.350 0.000 0.000 0.290 48 T C -1.876 172.838 174.700 0.023 0.000 1.019 48 T CA -1.179 60.901 62.100 -0.033 0.000 1.031 48 T CB 0.478 69.298 68.868 -0.080 0.000 1.001 48 T HN 0.330 nan 8.240 nan 0.000 0.531 49 P HA -0.159 nan 4.420 nan 0.000 0.216 49 P C 1.798 179.186 177.300 0.147 0.000 1.154 49 P CA 1.237 64.433 63.100 0.160 0.000 0.865 49 P CB 0.037 31.732 31.700 -0.008 0.000 0.789 50 Q N -0.640 119.203 119.800 0.072 0.000 2.096 50 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 50 Q C 1.664 177.709 176.000 0.075 0.000 0.982 50 Q CA 1.777 57.623 55.803 0.072 0.000 0.850 50 Q CB -0.415 28.354 28.738 0.051 0.000 0.901 50 Q HN 0.228 nan 8.270 nan 0.000 0.422 51 D N 0.003 120.439 120.400 0.059 0.000 2.144 51 D HA -0.149 4.491 4.640 0.000 0.000 0.199 51 D C 1.937 178.234 176.300 -0.006 0.000 0.984 51 D CA 0.897 54.914 54.000 0.028 0.000 0.834 51 D CB -0.141 40.664 40.800 0.009 0.000 0.955 51 D HN 0.310 nan 8.370 nan 0.000 0.465 52 L N 0.684 121.907 121.223 0.000 0.000 2.046 52 L HA -0.184 4.156 4.340 0.000 0.000 0.208 52 L C 1.948 178.834 176.870 0.027 0.000 1.077 52 L CA 1.197 56.013 54.840 -0.041 0.000 0.747 52 L CB -0.510 41.476 42.059 -0.121 0.000 0.896 52 L HN 0.010 nan 8.230 nan 0.000 0.432 53 N N -1.220 117.560 118.700 0.133 0.000 2.244 53 N HA -0.148 4.592 4.740 0.000 0.000 0.183 53 N C 1.646 177.222 175.510 0.111 0.000 1.016 53 N CA 1.449 54.587 53.050 0.147 0.000 0.866 53 N CB -0.057 38.534 38.487 0.173 0.000 0.980 53 N HN 0.241 nan 8.380 nan 0.000 0.430 54 T N 1.087 115.694 114.554 0.088 0.000 2.708 54 T HA -0.113 4.237 4.350 0.000 0.000 0.266 54 T C 1.918 176.694 174.700 0.126 0.000 1.037 54 T CA 1.099 63.255 62.100 0.093 0.000 1.146 54 T CB -0.166 68.743 68.868 0.069 0.000 0.865 54 T HN 0.211 nan 8.240 nan 0.000 0.435 55 M N 0.610 120.245 119.600 0.057 0.000 2.080 55 M HA -0.065 4.415 4.480 0.000 0.000 0.260 55 M C 2.285 178.777 176.300 0.320 0.000 1.068 55 M CA 1.714 57.038 55.300 0.040 0.000 1.109 55 M CB -0.769 31.590 32.600 -0.402 0.000 1.342 55 M HN 0.186 nan 8.290 nan 0.000 0.405 56 L N -0.212 121.125 121.223 0.190 0.000 2.083 56 L HA -0.210 4.130 4.340 0.000 0.000 0.209 56 L C 1.429 178.441 176.870 0.237 0.000 1.083 56 L CA 1.308 56.276 54.840 0.214 0.000 0.752 56 L CB -0.818 41.305 42.059 0.107 0.000 0.899 56 L HN 0.369 nan 8.230 nan 0.000 0.433 57 N N -1.187 117.631 118.700 0.196 0.000 2.461 57 N HA -0.064 4.676 4.740 0.000 0.000 0.188 57 N C 1.155 176.768 175.510 0.172 0.000 1.134 57 N CA 0.798 53.947 53.050 0.165 0.000 0.878 57 N CB 0.190 38.752 38.487 0.125 0.000 0.972 57 N HN 0.333 nan 8.380 nan 0.000 0.456 58 T N -3.202 111.497 114.554 0.241 0.000 3.086 58 T HA 0.200 4.550 4.350 0.000 0.000 0.250 58 T C 0.470 175.252 174.700 0.138 0.000 1.074 58 T CA -0.252 61.968 62.100 0.201 0.000 0.988 58 T CB -0.061 68.957 68.868 0.249 0.000 0.988 58 T HN -0.232 nan 8.240 nan 0.000 0.530 59 V N 2.297 122.316 119.914 0.175 0.000 2.455 59 V HA 0.589 4.709 4.120 0.000 0.000 0.273 59 V C 1.000 177.162 176.094 0.112 0.000 1.045 59 V CA -0.604 61.763 62.300 0.111 0.000 0.976 59 V CB 0.683 32.649 31.823 0.239 0.000 0.993 59 V HN 0.567 nan 8.190 nan 0.000 0.475 60 G N 3.115 111.953 108.800 0.064 0.000 2.343 60 G HA2 0.627 4.587 3.960 0.000 0.000 0.319 60 G HA3 0.627 4.587 3.960 0.000 0.000 0.319 60 G C 0.313 175.242 174.900 0.047 0.000 1.126 60 G CA 0.385 45.512 45.100 0.045 0.000 0.889 60 G HN 1.390 nan 8.290 nan 0.000 0.457 61 G N 1.914 110.727 108.800 0.022 0.000 2.568 61 G HA2 -0.068 3.892 3.960 0.000 0.000 0.222 61 G HA3 -0.068 3.892 3.960 0.000 0.000 0.222 61 G C 0.338 175.272 174.900 0.058 0.000 1.321 61 G CA 0.091 45.151 45.100 -0.067 0.000 0.893 61 G HN 1.805 nan 8.290 nan 0.000 0.569 62 H N 0.174 119.326 119.070 0.136 0.000 2.791 62 H HA -0.188 4.368 4.556 0.000 0.000 0.302 62 H C 2.207 177.648 175.328 0.187 0.000 1.198 62 H CA 1.582 57.775 56.048 0.241 0.000 1.145 62 H CB -1.483 28.509 29.762 0.383 0.000 1.385 62 H HN 0.778 nan 8.280 nan 0.000 0.409 63 Q N -0.355 119.540 119.800 0.159 0.000 2.124 63 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 63 Q C 2.445 178.514 176.000 0.114 0.000 0.977 63 Q CA 1.368 57.243 55.803 0.121 0.000 0.850 63 Q CB -0.383 28.397 28.738 0.070 0.000 0.901 63 Q HN 0.548 nan 8.270 nan 0.000 0.429 64 A N 2.107 124.996 122.820 0.114 0.000 1.892 64 A HA -0.115 4.205 4.320 0.000 0.000 0.218 64 A C 2.528 180.166 177.584 0.090 0.000 1.188 64 A CA 2.455 54.544 52.037 0.086 0.000 0.631 64 A CB -0.972 18.066 19.000 0.064 0.000 0.822 64 A HN 0.480 nan 8.150 nan 0.000 0.447 65 A N -1.129 121.786 122.820 0.157 0.000 1.908 65 A HA -0.148 4.172 4.320 0.000 0.000 0.218 65 A C 2.127 179.692 177.584 -0.032 0.000 1.181 65 A CA 2.156 54.231 52.037 0.065 0.000 0.627 65 A CB -0.470 18.588 19.000 0.096 0.000 0.818 65 A HN 0.437 nan 8.150 nan 0.000 0.445 66 M N -0.976 118.652 119.600 0.046 0.000 2.319 66 M HA -0.081 4.399 4.480 0.000 0.000 0.265 66 M C 2.125 178.435 176.300 0.018 0.000 1.068 66 M CA 1.602 56.915 55.300 0.022 0.000 1.118 66 M CB -1.179 31.479 32.600 0.097 0.000 1.395 66 M HN 0.619 nan 8.290 nan 0.000 0.435 67 Q N 0.609 120.428 119.800 0.031 0.000 2.123 67 Q HA -0.005 4.335 4.340 0.000 0.000 0.199 67 Q C 1.931 177.934 176.000 0.005 0.000 0.966 67 Q CA 1.617 57.434 55.803 0.023 0.000 0.845 67 Q CB -0.196 28.559 28.738 0.028 0.000 0.907 67 Q HN 0.501 nan 8.270 nan 0.000 0.439 68 M N -0.741 118.855 119.600 -0.008 0.000 2.132 68 M HA -0.133 4.347 4.480 0.000 0.000 0.263 68 M C 1.745 178.023 176.300 -0.037 0.000 1.065 68 M CA 0.842 56.129 55.300 -0.022 0.000 1.122 68 M CB -0.302 32.280 32.600 -0.030 0.000 1.365 68 M HN 0.263 nan 8.290 nan 0.000 0.411 69 L N 1.011 122.195 121.223 -0.064 0.000 2.013 69 L HA -0.239 4.101 4.340 0.000 0.000 0.212 69 L C 2.382 179.252 176.870 -0.001 0.000 1.073 69 L CA 1.983 56.785 54.840 -0.064 0.000 0.753 69 L CB -0.898 41.092 42.059 -0.115 0.000 0.890 69 L HN 0.270 nan 8.230 nan 0.000 0.432 70 K N -0.560 119.849 120.400 0.015 0.000 2.057 70 K HA -0.219 4.101 4.320 0.000 0.000 0.207 70 K C 1.906 178.520 176.600 0.024 0.000 1.049 70 K CA 1.810 58.121 56.287 0.040 0.000 0.931 70 K CB -0.111 32.412 32.500 0.038 0.000 0.714 70 K HN 0.430 nan 8.250 nan 0.000 0.440 71 E N -0.299 119.903 120.200 0.004 0.000 2.051 71 E HA -0.156 4.194 4.350 0.000 0.000 0.192 71 E C 1.983 178.568 176.600 -0.026 0.000 0.991 71 E CA 1.896 58.289 56.400 -0.011 0.000 0.799 71 E CB -0.087 29.605 29.700 -0.013 0.000 0.748 71 E HN 0.344 nan 8.360 nan 0.000 0.449 72 T N 1.096 115.637 114.554 -0.022 0.000 2.684 72 T HA -0.157 4.193 4.350 0.000 0.000 0.267 72 T C 1.947 176.617 174.700 -0.049 0.000 1.036 72 T CA 1.100 63.179 62.100 -0.035 0.000 1.148 72 T CB -0.224 68.633 68.868 -0.018 0.000 0.863 72 T HN 0.101 nan 8.240 nan 0.000 0.436 73 I N 1.375 121.962 120.570 0.028 0.000 2.226 73 I HA -0.180 3.990 4.170 0.000 0.000 0.245 73 I C 2.423 178.504 176.117 -0.060 0.000 1.100 73 I CA 0.924 62.282 61.300 0.095 0.000 1.374 73 I CB -0.350 37.817 38.000 0.278 0.000 1.057 73 I HN 0.160 nan 8.210 nan 0.000 0.413 74 N N 0.548 119.226 118.700 -0.037 0.000 2.166 74 N HA -0.232 4.508 4.740 0.000 0.000 0.186 74 N C 1.801 177.234 175.510 -0.129 0.000 1.019 74 N CA 1.333 54.345 53.050 -0.063 0.000 0.856 74 N CB -0.294 38.175 38.487 -0.030 0.000 0.993 74 N HN 0.381 nan 8.380 nan 0.000 0.426 75 E N 1.299 121.415 120.200 -0.140 0.000 2.047 75 E HA -0.109 4.241 4.350 0.000 0.000 0.191 75 E C 1.477 177.910 176.600 -0.278 0.000 0.987 75 E CA 1.146 57.450 56.400 -0.160 0.000 0.799 75 E CB -0.094 29.536 29.700 -0.117 0.000 0.752 75 E HN 0.144 nan 8.360 nan 0.000 0.449 76 E N 0.237 120.162 120.200 -0.459 0.000 2.153 76 E HA -0.130 4.220 4.350 0.000 0.000 0.194 76 E C 1.939 177.911 176.600 -1.046 0.000 0.988 76 E CA 1.115 57.005 56.400 -0.851 0.000 0.811 76 E CB -0.437 28.358 29.700 -1.508 0.000 0.746 76 E HN 0.403 nan 8.360 nan 0.000 0.466 77 A N 1.343 123.626 122.820 -0.895 0.000 1.898 77 A HA -0.022 4.298 4.320 0.000 0.000 0.216 77 A C 2.416 179.917 177.584 -0.139 0.000 1.181 77 A CA 1.816 53.554 52.037 -0.498 0.000 0.620 77 A CB -0.500 18.389 19.000 -0.186 0.000 0.819 77 A HN 0.260 nan 8.150 nan 0.000 0.442 78 A N -0.338 122.400 122.820 -0.136 0.000 1.902 78 A HA -0.148 4.173 4.320 0.000 0.000 0.217 78 A C 1.956 179.527 177.584 -0.023 0.000 1.181 78 A CA 1.684 53.691 52.037 -0.051 0.000 0.623 78 A CB -0.403 18.560 19.000 -0.061 0.000 0.818 78 A HN 0.450 nan 8.150 nan 0.000 0.443 79 E N -1.004 119.159 120.200 -0.062 0.000 2.106 79 E HA -0.170 4.180 4.350 0.000 0.000 0.192 79 E C 1.841 178.490 176.600 0.082 0.000 0.984 79 E CA 0.655 57.043 56.400 -0.020 0.000 0.806 79 E CB -0.444 29.223 29.700 -0.055 0.000 0.750 79 E HN 0.871 nan 8.360 nan 0.000 0.458 80 W N 2.533 123.806 121.300 -0.044 0.000 2.318 80 W HA -0.232 4.428 4.660 0.000 0.000 0.313 80 W C 1.139 177.763 176.519 0.175 0.000 1.221 80 W CA 1.812 59.242 57.345 0.141 0.000 1.266 80 W CB -0.148 29.398 29.460 0.144 0.000 1.150 80 W HN 0.042 nan 8.180 nan 0.000 0.496 81 D N -0.266 120.297 120.400 0.270 0.000 2.104 81 D HA -0.232 4.408 4.640 0.000 0.000 0.194 81 D C 2.188 178.506 176.300 0.029 0.000 0.994 81 D CA 1.769 55.856 54.000 0.144 0.000 0.830 81 D CB -0.667 40.205 40.800 0.119 0.000 0.959 81 D HN 0.228 nan 8.370 nan 0.000 0.452 82 R N 0.329 120.834 120.500 0.009 0.000 2.091 82 R HA -0.071 4.269 4.340 0.000 0.000 0.238 82 R C 2.055 178.293 176.300 -0.102 0.000 1.136 82 R CA 0.918 56.994 56.100 -0.039 0.000 0.959 82 R CB -0.160 30.119 30.300 -0.036 0.000 0.856 82 R HN 0.198 nan 8.270 nan 0.000 0.437 83 L N -0.585 120.549 121.223 -0.148 0.000 2.592 83 L HA 0.092 4.432 4.340 0.000 0.000 0.227 83 L C -0.050 176.417 176.870 -0.673 0.000 1.127 83 L CA 0.094 54.729 54.840 -0.341 0.000 0.884 83 L CB 0.267 42.117 42.059 -0.348 0.000 1.065 83 L HN 0.180 nan 8.230 nan 0.000 0.457 84 H N -1.003 117.833 119.070 -0.390 0.000 2.348 84 H HA 0.281 4.837 4.556 0.000 0.000 0.232 84 H C -2.400 172.784 175.328 -0.239 0.000 1.419 84 H CA -1.996 53.804 56.048 -0.412 0.000 1.416 84 H CB 0.119 29.444 29.762 -0.728 0.000 1.510 84 H HN -0.104 nan 8.280 nan 0.000 0.507 85 P HA -0.008 nan 4.420 nan 0.000 0.264 85 P C -0.320 176.916 177.300 -0.107 0.000 1.193 85 P CA -0.135 62.903 63.100 -0.103 0.000 0.763 85 P CB 0.938 32.565 31.700 -0.121 0.000 0.810 86 V N 0.778 120.647 119.914 -0.074 0.000 3.046 86 V HA 0.521 4.641 4.120 0.000 0.000 0.316 86 V C 0.086 176.142 176.094 -0.064 0.000 1.104 86 V CA -0.935 61.314 62.300 -0.085 0.000 1.006 86 V CB 1.409 33.230 31.823 -0.002 0.000 1.058 86 V HN 0.423 nan 8.190 nan 0.000 0.440 87 H N 1.147 120.227 119.070 0.015 0.000 2.660 87 H HA 0.447 5.003 4.556 0.000 0.000 0.374 87 H C 1.546 176.887 175.328 0.022 0.000 1.291 87 H CA 0.410 56.467 56.048 0.016 0.000 1.437 87 H CB 1.453 31.225 29.762 0.017 0.000 1.509 87 H HN 0.966 nan 8.280 nan 0.000 0.614 88 A N 1.479 124.394 122.820 0.159 0.000 1.986 88 A HA -0.005 4.315 4.320 0.000 0.000 0.220 88 A C 1.266 178.901 177.584 0.085 0.000 1.171 88 A CA 1.936 54.027 52.037 0.090 0.000 0.640 88 A CB -0.370 18.665 19.000 0.058 0.000 0.811 88 A HN 0.823 nan 8.150 nan 0.000 0.451 89 G N -2.529 106.331 108.800 0.099 0.000 2.495 89 G HA2 0.479 4.439 3.960 0.000 0.000 0.294 89 G HA3 0.479 4.439 3.960 0.000 0.000 0.294 89 G C -3.323 171.634 174.900 0.094 0.000 1.397 89 G CA -0.444 44.708 45.100 0.085 0.000 0.790 89 G HN 0.012 nan 8.290 nan 0.000 0.486 90 P HA 0.262 nan 4.420 nan 0.000 0.268 90 P C 0.784 178.115 177.300 0.053 0.000 1.205 90 P CA -0.251 62.896 63.100 0.079 0.000 0.771 90 P CB 1.156 32.896 31.700 0.067 0.000 0.858 91 I N 0.359 120.959 120.570 0.050 0.000 2.353 91 I HA -0.110 4.060 4.170 0.000 0.000 0.248 91 I C 1.160 177.286 176.117 0.015 0.000 1.119 91 I CA 1.245 62.551 61.300 0.011 0.000 1.417 91 I CB -0.337 37.660 38.000 -0.004 0.000 1.078 91 I HN 0.292 nan 8.210 nan 0.000 0.421 92 E N 2.240 122.458 120.200 0.029 0.000 2.200 92 E HA 0.135 4.485 4.350 0.000 0.000 0.283 92 E C -1.604 175.011 176.600 0.025 0.000 1.015 92 E CA -1.776 54.639 56.400 0.025 0.000 0.819 92 E CB 0.826 30.544 29.700 0.031 0.000 1.081 92 E HN 0.051 nan 8.360 nan 0.000 0.397 93 P HA -0.164 nan 4.420 nan 0.000 0.215 93 P C 1.181 178.491 177.300 0.017 0.000 1.157 93 P CA 1.226 64.336 63.100 0.016 0.000 0.868 93 P CB 0.203 31.909 31.700 0.010 0.000 0.788 94 G N -0.771 108.038 108.800 0.016 0.000 2.650 94 G HA2 -0.126 3.834 3.960 0.000 0.000 0.214 94 G HA3 -0.126 3.834 3.960 0.000 0.000 0.214 94 G C 0.865 175.775 174.900 0.016 0.000 1.136 94 G CA -0.151 44.956 45.100 0.012 0.000 0.789 94 G HN 0.369 nan 8.290 nan 0.000 0.536 95 Q N 0.195 120.012 119.800 0.029 0.000 2.392 95 Q HA 0.294 4.634 4.340 0.000 0.000 0.262 95 Q C 0.149 176.171 176.000 0.037 0.000 1.003 95 Q CA -0.570 55.258 55.803 0.041 0.000 0.888 95 Q CB 0.481 29.252 28.738 0.055 0.000 1.260 95 Q HN 0.230 nan 8.270 nan 0.000 0.435 96 M N 4.971 124.590 119.600 0.031 0.000 2.268 96 M HA 0.060 4.540 4.480 0.000 0.000 0.349 96 M C 0.163 176.526 176.300 0.104 0.000 1.485 96 M CA 0.003 55.316 55.300 0.021 0.000 1.094 96 M CB 0.326 32.904 32.600 -0.036 0.000 1.843 96 M HN 0.598 nan 8.290 nan 0.000 0.460 97 R N 4.163 124.755 120.500 0.154 0.000 2.734 97 R HA 0.105 4.445 4.340 0.000 0.000 0.266 97 R C -0.776 175.718 176.300 0.322 0.000 1.044 97 R CA -0.326 55.901 56.100 0.211 0.000 1.128 97 R CB 0.217 30.642 30.300 0.208 0.000 1.010 97 R HN 0.535 nan 8.270 nan 0.000 0.461 98 E N 3.025 123.324 120.200 0.166 0.000 2.360 98 E HA 0.146 4.496 4.350 0.000 0.000 0.269 98 E C -1.942 174.611 176.600 -0.079 0.000 1.022 98 E CA -1.805 54.621 56.400 0.043 0.000 0.887 98 E CB 0.672 30.389 29.700 0.028 0.000 0.990 98 E HN 0.506 nan 8.360 nan 0.000 0.426 99 P HA 0.137 nan 4.420 nan 0.000 0.275 99 P C -0.148 177.006 177.300 -0.243 0.000 1.227 99 P CA -0.067 62.592 63.100 -0.734 0.000 0.781 99 P CB 1.042 31.793 31.700 -1.580 0.000 0.906 100 R N 1.231 121.649 120.500 -0.137 0.000 2.541 100 R HA 0.358 4.698 4.340 0.000 0.000 0.254 100 R C 2.006 178.271 176.300 -0.059 0.000 1.130 100 R CA -0.424 55.700 56.100 0.040 0.000 1.152 100 R CB -0.317 30.019 30.300 0.060 0.000 1.222 100 R HN 0.502 nan 8.270 nan 0.000 0.579 101 G N 0.309 109.172 108.800 0.105 0.000 2.476 101 G HA2 -0.336 3.624 3.960 0.000 0.000 0.218 101 G HA3 -0.336 3.624 3.960 0.000 0.000 0.218 101 G C 1.468 176.372 174.900 0.008 0.000 1.164 101 G CA 1.350 46.509 45.100 0.098 0.000 0.768 101 G HN 0.638 nan 8.290 nan 0.000 0.560 102 S N 0.497 116.191 115.700 -0.010 0.000 2.447 102 S HA -0.086 4.384 4.470 0.000 0.000 0.233 102 S C 1.719 176.266 174.600 -0.087 0.000 1.006 102 S CA 1.635 59.813 58.200 -0.037 0.000 0.957 102 S CB -0.184 63.013 63.200 -0.006 0.000 0.773 102 S HN 0.375 nan 8.310 nan 0.000 0.507 103 D N 1.848 122.177 120.400 -0.117 0.000 2.123 103 D HA 0.074 4.714 4.640 0.000 0.000 0.200 103 D C 1.950 178.096 176.300 -0.258 0.000 0.976 103 D CA 1.042 54.968 54.000 -0.123 0.000 0.831 103 D CB -0.308 40.381 40.800 -0.186 0.000 0.974 103 D HN 0.445 nan 8.370 nan 0.000 0.469 104 I N 1.479 121.777 120.570 -0.454 0.000 2.264 104 I HA -0.236 3.934 4.170 0.000 0.000 0.248 104 I C 2.332 177.974 176.117 -0.792 0.000 1.111 104 I CA 1.093 61.998 61.300 -0.658 0.000 1.382 104 I CB -0.138 37.277 38.000 -0.975 0.000 1.060 104 I HN -0.088 nan 8.210 nan 0.000 0.418 105 A N 0.038 122.442 122.820 -0.694 0.000 2.208 105 A HA 0.291 4.611 4.320 0.000 0.000 0.209 105 A C 1.894 179.126 177.584 -0.587 0.000 1.161 105 A CA 0.789 52.199 52.037 -1.045 0.000 0.782 105 A CB -0.543 18.214 19.000 -0.405 0.000 0.816 105 A HN 0.579 nan 8.150 nan 0.000 0.477 106 G N -1.080 107.528 108.800 -0.321 0.000 2.143 106 G HA2 -0.329 3.631 3.960 0.000 0.000 0.249 106 G HA3 -0.329 3.631 3.960 0.000 0.000 0.249 106 G C 0.997 175.869 174.900 -0.048 0.000 0.981 106 G CA 1.432 46.459 45.100 -0.121 0.000 0.665 106 G HN 1.219 nan 8.290 nan 0.000 0.528 107 T N -2.968 111.555 114.554 -0.052 0.000 3.014 107 T HA 0.149 4.499 4.350 0.000 0.000 0.263 107 T C 2.045 176.748 174.700 0.006 0.000 1.078 107 T CA 2.180 64.275 62.100 -0.010 0.000 1.135 107 T CB -0.140 68.726 68.868 -0.004 0.000 0.895 107 T HN 1.085 nan 8.240 nan 0.000 0.480 108 T N -0.155 114.406 114.554 0.010 0.000 3.084 108 T HA 0.385 4.735 4.350 0.000 0.000 0.270 108 T C 0.491 175.230 174.700 0.066 0.000 1.008 108 T CA -0.177 61.944 62.100 0.034 0.000 0.900 108 T CB -0.025 68.864 68.868 0.036 0.000 1.084 108 T HN 0.501 nan 8.240 nan 0.000 0.538 109 S N 1.413 117.157 115.700 0.072 0.000 2.536 109 S HA 0.688 5.158 4.470 0.000 0.000 0.298 109 S C 0.004 174.627 174.600 0.037 0.000 1.083 109 S CA -0.661 57.608 58.200 0.115 0.000 0.995 109 S CB 1.654 65.031 63.200 0.295 0.000 1.058 109 S HN 0.452 nan 8.310 nan 0.000 0.488 110 T N 0.290 114.834 114.554 -0.017 0.000 2.874 110 T HA 0.402 4.752 4.350 0.000 0.000 0.281 110 T C 1.167 175.828 174.700 -0.064 0.000 0.994 110 T CA -0.789 61.286 62.100 -0.041 0.000 1.015 110 T CB 0.599 69.430 68.868 -0.062 0.000 1.028 110 T HN 0.510 nan 8.240 nan 0.000 0.523 111 L N 0.794 121.986 121.223 -0.051 0.000 1.997 111 L HA -0.134 4.206 4.340 0.000 0.000 0.216 111 L C 2.778 179.572 176.870 -0.127 0.000 1.074 111 L CA 2.184 56.982 54.840 -0.070 0.000 0.763 111 L CB -1.327 40.715 42.059 -0.029 0.000 0.890 111 L HN 0.932 nan 8.230 nan 0.000 0.434 112 Q N -0.102 119.622 119.800 -0.126 0.000 2.096 112 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 112 Q C 2.114 177.949 176.000 -0.274 0.000 0.982 112 Q CA 2.221 57.926 55.803 -0.163 0.000 0.850 112 Q CB -0.242 28.417 28.738 -0.131 0.000 0.901 112 Q HN 0.678 nan 8.270 nan 0.000 0.422 113 E N -0.425 119.560 120.200 -0.358 0.000 2.077 113 E HA -0.232 4.118 4.350 0.000 0.000 0.193 113 E C 2.157 178.256 176.600 -0.834 0.000 0.989 113 E CA 1.247 57.207 56.400 -0.732 0.000 0.800 113 E CB -0.071 29.170 29.700 -0.764 0.000 0.746 113 E HN 0.511 nan 8.360 nan 0.000 0.452 114 Q N 0.239 119.842 119.800 -0.328 0.000 2.061 114 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 114 Q C 2.243 178.199 176.000 -0.073 0.000 0.984 114 Q CA 1.176 56.974 55.803 -0.009 0.000 0.846 114 Q CB -0.071 28.671 28.738 0.008 0.000 0.902 114 Q HN 0.261 nan 8.270 nan 0.000 0.421 115 I N 0.439 120.898 120.570 -0.186 0.000 2.226 115 I HA -0.173 3.997 4.170 0.000 0.000 0.245 115 I C 2.334 178.373 176.117 -0.129 0.000 1.100 115 I CA 1.649 62.844 61.300 -0.176 0.000 1.374 115 I CB -1.808 36.073 38.000 -0.197 0.000 1.057 115 I HN 0.294 nan 8.210 nan 0.000 0.413 116 G N 0.289 108.953 108.800 -0.228 0.000 2.446 116 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 116 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 116 G C 1.474 176.300 174.900 -0.124 0.000 1.168 116 G CA 0.393 45.352 45.100 -0.235 0.000 0.771 116 G HN 0.277 nan 8.290 nan 0.000 0.551 117 W N 0.515 121.792 121.300 -0.038 0.000 2.379 117 W HA 0.101 4.761 4.660 -0.000 0.000 0.307 117 W C 2.799 179.316 176.519 -0.004 0.000 1.200 117 W CA 0.711 58.032 57.345 -0.040 0.000 1.297 117 W CB -0.966 28.443 29.460 -0.085 0.000 1.140 117 W HN 0.223 nan 8.180 nan 0.000 0.507 118 M N -0.117 119.596 119.600 0.187 0.000 2.213 118 M HA -0.141 4.339 4.480 0.000 0.000 0.263 118 M C 1.650 177.996 176.300 0.077 0.000 1.062 118 M CA 2.327 57.683 55.300 0.093 0.000 1.105 118 M CB -0.632 31.979 32.600 0.019 0.000 1.385 118 M HN -0.071 nan 8.290 nan 0.000 0.417 119 T N -4.290 110.307 114.554 0.071 0.000 3.134 119 T HA 0.108 4.458 4.350 0.000 0.000 0.260 119 T C 0.246 174.992 174.700 0.077 0.000 1.027 119 T CA -0.446 61.684 62.100 0.051 0.000 0.913 119 T CB -0.455 68.422 68.868 0.015 0.000 1.046 119 T HN 0.243 nan 8.240 nan 0.000 0.553 120 H N 2.597 121.691 119.070 0.039 0.000 2.895 120 H HA 0.405 4.961 4.556 0.000 0.000 0.371 120 H C 0.068 175.422 175.328 0.044 0.000 1.219 120 H CA 0.565 56.644 56.048 0.051 0.000 1.431 120 H CB 0.470 30.294 29.762 0.104 0.000 1.414 120 H HN 0.283 nan 8.280 nan 0.000 0.617 121 N N 3.312 121.674 118.700 -0.563 0.000 2.569 121 N HA 0.288 5.028 4.740 0.000 0.000 0.254 121 N C -2.889 172.481 175.510 -0.233 0.000 1.004 121 N CA -1.700 51.185 53.050 -0.274 0.000 0.904 121 N CB 0.879 39.237 38.487 -0.216 0.000 1.165 121 N HN 0.376 nan 8.380 nan 0.000 0.513 122 P HA 0.491 nan 4.420 nan 0.000 0.278 122 P C -2.784 174.612 177.300 0.161 0.000 1.258 122 P CA -1.499 61.641 63.100 0.066 0.000 0.811 122 P CB -0.046 31.702 31.700 0.080 0.000 1.063 123 P HA 0.137 nan 4.420 nan 0.000 0.267 123 P C -0.448 176.947 177.300 0.157 0.000 1.200 123 P CA 0.447 63.635 63.100 0.146 0.000 0.772 123 P CB 0.179 31.928 31.700 0.080 0.000 0.855 124 I N 4.790 125.462 120.570 0.169 0.000 2.412 124 I HA 0.216 4.386 4.170 0.000 0.000 0.279 124 I C -1.928 174.210 176.117 0.035 0.000 1.063 124 I CA -1.949 59.403 61.300 0.087 0.000 1.193 124 I CB 1.301 39.338 38.000 0.062 0.000 1.370 124 I HN 0.141 nan 8.210 nan 0.000 0.479 125 P HA 0.034 nan 4.420 nan 0.000 0.231 125 P C 1.142 178.361 177.300 -0.135 0.000 1.811 125 P CA -0.107 62.971 63.100 -0.037 0.000 1.051 125 P CB 0.398 32.084 31.700 -0.023 0.000 1.951 126 V N 0.801 120.624 119.914 -0.150 0.000 2.626 126 V HA -0.069 4.051 4.120 0.000 0.000 0.252 126 V C 2.330 178.268 176.094 -0.260 0.000 1.067 126 V CA 2.002 64.117 62.300 -0.308 0.000 1.081 126 V CB -1.976 29.683 31.823 -0.273 0.000 0.686 126 V HN 0.296 nan 8.190 nan 0.000 0.468 127 G N 0.252 108.968 108.800 -0.139 0.000 2.433 127 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 127 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 127 G C 1.497 176.309 174.900 -0.148 0.000 1.186 127 G CA 0.905 45.941 45.100 -0.108 0.000 0.779 127 G HN 0.523 nan 8.290 nan 0.000 0.543 128 E N 0.473 120.586 120.200 -0.146 0.000 2.110 128 E HA -0.066 4.284 4.350 0.000 0.000 0.193 128 E C 2.600 179.081 176.600 -0.199 0.000 0.988 128 E CA 0.509 56.826 56.400 -0.139 0.000 0.804 128 E CB -0.191 29.455 29.700 -0.090 0.000 0.745 128 E HN 0.546 nan 8.360 nan 0.000 0.458 129 I N 0.295 120.677 120.570 -0.313 0.000 2.163 129 I HA -0.292 3.878 4.170 0.000 0.000 0.240 129 I C 2.489 178.108 176.117 -0.830 0.000 1.081 129 I CA 1.063 62.042 61.300 -0.536 0.000 1.353 129 I CB -0.428 37.104 38.000 -0.781 0.000 1.054 129 I HN 0.030 nan 8.210 nan 0.000 0.407 130 Y N 2.229 121.957 120.300 -0.954 0.000 2.114 130 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 130 Y C 2.460 178.148 175.900 -0.353 0.000 1.165 130 Y CA 1.499 59.107 58.100 -0.819 0.000 1.148 130 Y CB -0.566 37.584 38.460 -0.516 0.000 0.972 130 Y HN 0.064 nan 8.280 nan 0.000 0.504 131 K N -0.405 119.870 120.400 -0.208 0.000 2.113 131 K HA -0.265 4.055 4.320 0.000 0.000 0.208 131 K C 2.368 178.974 176.600 0.010 0.000 1.047 131 K CA 1.764 58.004 56.287 -0.078 0.000 0.928 131 K CB -0.223 32.222 32.500 -0.091 0.000 0.716 131 K HN 0.234 nan 8.250 nan 0.000 0.446 132 R N -0.019 120.456 120.500 -0.042 0.000 2.066 132 R HA -0.143 4.197 4.340 0.000 0.000 0.232 132 R C 1.923 178.361 176.300 0.231 0.000 1.131 132 R CA 1.618 57.767 56.100 0.082 0.000 0.955 132 R CB -0.077 30.276 30.300 0.089 0.000 0.851 132 R HN 0.252 nan 8.270 nan 0.000 0.432 133 W N 0.633 121.960 121.300 0.046 0.000 2.338 133 W HA -0.120 4.540 4.660 0.000 0.000 0.304 133 W C 1.938 178.443 176.519 -0.022 0.000 1.212 133 W CA 0.466 57.837 57.345 0.043 0.000 1.264 133 W CB -0.959 28.566 29.460 0.109 0.000 1.142 133 W HN 0.153 nan 8.180 nan 0.000 0.512 134 I N -0.141 120.503 120.570 0.124 0.000 2.179 134 I HA -0.301 3.869 4.170 0.000 0.000 0.242 134 I C 2.331 178.380 176.117 -0.113 0.000 1.088 134 I CA 1.362 62.608 61.300 -0.090 0.000 1.357 134 I CB -0.618 37.226 38.000 -0.261 0.000 1.051 134 I HN -0.188 nan 8.210 nan 0.000 0.409 135 I N -0.122 120.445 120.570 -0.006 0.000 2.286 135 I HA -0.299 3.871 4.170 0.000 0.000 0.248 135 I C 2.422 178.550 176.117 0.018 0.000 1.115 135 I CA 0.987 62.295 61.300 0.013 0.000 1.392 135 I CB -0.221 37.843 38.000 0.108 0.000 1.065 135 I HN 0.213 nan 8.210 nan 0.000 0.418 136 L N 0.976 122.236 121.223 0.061 0.000 2.013 136 L HA -0.174 4.166 4.340 0.000 0.000 0.212 136 L C 2.465 179.338 176.870 0.006 0.000 1.073 136 L CA 2.272 57.144 54.840 0.053 0.000 0.753 136 L CB -1.465 40.650 42.059 0.094 0.000 0.890 136 L HN 0.245 nan 8.230 nan 0.000 0.432 137 G N -1.142 107.646 108.800 -0.018 0.000 2.421 137 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 137 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 137 G C 1.653 176.477 174.900 -0.127 0.000 1.171 137 G CA 0.868 45.926 45.100 -0.070 0.000 0.775 137 G HN 0.393 nan 8.290 nan 0.000 0.543 138 L N 0.600 121.719 121.223 -0.174 0.000 2.081 138 L HA -0.132 4.208 4.340 0.000 0.000 0.212 138 L C 2.614 179.441 176.870 -0.073 0.000 1.080 138 L CA 1.011 55.738 54.840 -0.187 0.000 0.754 138 L CB -0.437 41.510 42.059 -0.186 0.000 0.893 138 L HN 0.179 nan 8.230 nan 0.000 0.433 139 N N 0.123 118.804 118.700 -0.031 0.000 2.381 139 N HA -0.129 4.611 4.740 0.000 0.000 0.182 139 N C 1.714 177.229 175.510 0.009 0.000 1.025 139 N CA 0.972 54.025 53.050 0.005 0.000 0.888 139 N CB 0.055 38.554 38.487 0.020 0.000 0.965 139 N HN 0.440 nan 8.380 nan 0.000 0.438 140 K N 0.367 120.762 120.400 -0.009 0.000 2.031 140 K HA 0.040 4.360 4.320 0.000 0.000 0.205 140 K C 1.723 178.328 176.600 0.009 0.000 1.049 140 K CA 0.644 56.929 56.287 -0.004 0.000 0.939 140 K CB 0.131 32.621 32.500 -0.017 0.000 0.717 140 K HN 0.012 nan 8.250 nan 0.000 0.438 141 I N 1.365 121.929 120.570 -0.011 0.000 2.315 141 I HA -0.187 3.983 4.170 0.000 0.000 0.248 141 I C 2.428 178.647 176.117 0.170 0.000 1.117 141 I CA 1.131 62.453 61.300 0.037 0.000 1.404 141 I CB -1.332 36.595 38.000 -0.122 0.000 1.071 141 I HN -0.002 nan 8.210 nan 0.000 0.419 142 V N -0.348 119.641 119.914 0.125 0.000 2.568 142 V HA -0.225 3.895 4.120 0.000 0.000 0.253 142 V C 2.469 178.676 176.094 0.188 0.000 1.072 142 V CA 1.354 63.769 62.300 0.191 0.000 1.084 142 V CB -1.155 30.737 31.823 0.115 0.000 0.676 142 V HN 0.305 nan 8.190 nan 0.000 0.469 143 R N 0.014 120.582 120.500 0.113 0.000 2.159 143 R HA -0.024 4.316 4.340 0.000 0.000 0.237 143 R C 2.290 178.618 176.300 0.047 0.000 1.131 143 R CA 2.033 58.175 56.100 0.070 0.000 0.982 143 R CB -0.490 29.833 30.300 0.038 0.000 0.868 143 R HN 0.520 nan 8.270 nan 0.000 0.453 144 M N -0.898 118.727 119.600 0.041 0.000 2.476 144 M HA -0.058 4.422 4.480 0.000 0.000 0.262 144 M C 0.059 176.190 176.300 -0.282 0.000 1.079 144 M CA 1.283 56.498 55.300 -0.143 0.000 1.104 144 M CB 0.091 32.546 32.600 -0.241 0.000 1.409 144 M HN 0.005 nan 8.290 nan 0.000 0.467 145 Y N 0.000 120.338 120.300 0.063 0.000 2.660 145 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 145 Y CA 0.000 58.139 58.100 0.064 0.000 1.940 145 Y CB 0.000 38.513 38.460 0.088 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758