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 3ia5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVSMIAALA NNRVIGLDNK MPWHLPAELQ LFKRATLGKP IVMGRNTFES DATA SEQUENCE IGRPLPGRLN IVLSXXTDYQ PEGVTVVATL EDAVVAAGDV EELMIIGGAT DATA SEQUENCE IYNQCLAAAD RLYLTHIELT TEGDTWFPDY EQYNWQEIEH ESYAADDKNP DATA SEQUENCE HNYRFSLLER V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 I N 3.894 124.492 120.570 0.047 0.000 2.441 2 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 2 I C -0.367 175.794 176.117 0.073 0.000 1.049 2 I CA -0.647 60.693 61.300 0.065 0.000 1.381 2 I CB 1.192 39.243 38.000 0.085 0.000 1.409 2 I HN 0.309 nan 8.210 nan 0.000 0.523 3 V N 6.167 126.129 119.914 0.080 0.000 2.350 3 V HA 0.291 4.410 4.120 -0.000 0.000 0.276 3 V C 0.117 176.292 176.094 0.135 0.000 1.028 3 V CA -0.133 62.221 62.300 0.089 0.000 0.860 3 V CB 1.116 32.983 31.823 0.075 0.000 0.990 3 V HN 0.768 nan 8.190 nan 0.000 0.453 4 S N 6.075 121.860 115.700 0.142 0.000 2.568 4 S HA 0.753 5.223 4.470 -0.000 0.000 0.302 4 S C -0.452 174.254 174.600 0.177 0.000 1.082 4 S CA -0.749 57.573 58.200 0.203 0.000 1.009 4 S CB 1.748 65.101 63.200 0.255 0.000 1.069 4 S HN 0.617 nan 8.310 nan 0.000 0.500 5 M N 2.613 122.353 119.600 0.234 0.000 2.456 5 M HA 0.580 5.060 4.480 -0.000 0.000 0.324 5 M C -1.057 175.384 176.300 0.234 0.000 1.124 5 M CA -0.502 54.963 55.300 0.275 0.000 0.959 5 M CB 1.879 34.693 32.600 0.358 0.000 1.692 5 M HN 0.591 nan 8.290 nan 0.000 0.444 6 I N 2.093 122.820 120.570 0.261 0.000 2.498 6 I HA 0.888 5.058 4.170 -0.000 0.000 0.290 6 I C -1.454 174.824 176.117 0.268 0.000 1.032 6 I CA -0.184 61.236 61.300 0.200 0.000 1.073 6 I CB 1.443 39.498 38.000 0.091 0.000 1.251 6 I HN 0.910 nan 8.210 nan 0.000 0.426 7 A N 5.284 128.138 122.820 0.057 0.000 2.612 7 A HA 0.898 5.217 4.320 -0.000 0.000 0.293 7 A C -1.689 175.859 177.584 -0.061 0.000 1.075 7 A CA -0.433 51.612 52.037 0.013 0.000 0.680 7 A CB 1.532 20.328 19.000 -0.341 0.000 1.279 7 A HN 0.957 nan 8.150 nan 0.000 0.411 8 A N 0.478 123.336 122.820 0.063 0.000 2.318 8 A HA 0.767 5.087 4.320 -0.000 0.000 0.324 8 A C -1.353 176.284 177.584 0.088 0.000 1.170 8 A CA -0.284 51.789 52.037 0.060 0.000 0.810 8 A CB 0.465 19.613 19.000 0.246 0.000 1.198 8 A HN 0.959 nan 8.150 nan 0.000 0.484 9 L N 1.680 122.815 121.223 -0.148 0.000 2.410 9 L HA 0.695 5.035 4.340 -0.000 0.000 0.270 9 L C 0.658 177.360 176.870 -0.279 0.000 0.983 9 L CA 0.079 54.854 54.840 -0.108 0.000 0.822 9 L CB 1.685 43.643 42.059 -0.169 0.000 1.285 9 L HN 0.901 nan 8.230 nan 0.000 0.409 10 A N 2.230 124.891 122.820 -0.265 0.000 2.251 10 A HA 0.480 4.800 4.320 -0.000 0.000 0.278 10 A C 0.122 177.682 177.584 -0.041 0.000 1.206 10 A CA -0.478 51.402 52.037 -0.261 0.000 0.822 10 A CB 0.021 18.928 19.000 -0.155 0.000 1.187 10 A HN 0.731 nan 8.150 nan 0.000 0.504 11 N N 1.483 120.168 118.700 -0.026 0.000 2.353 11 N HA -0.015 4.725 4.740 -0.000 0.000 0.248 11 N C -0.027 175.546 175.510 0.105 0.000 1.240 11 N CA 0.765 53.834 53.050 0.032 0.000 0.862 11 N CB -0.244 38.252 38.487 0.014 0.000 1.086 11 N HN 0.546 nan 8.380 nan 0.000 0.453 12 N N 1.272 120.042 118.700 0.116 0.000 2.741 12 N HA -0.247 4.493 4.740 -0.000 0.000 0.250 12 N C -0.353 175.346 175.510 0.315 0.000 1.115 12 N CA 1.000 54.151 53.050 0.169 0.000 0.724 12 N CB -0.620 37.964 38.487 0.161 0.000 1.090 12 N HN 0.690 nan 8.380 nan 0.000 0.558 13 R N -3.602 117.074 120.500 0.294 0.000 3.892 13 R HA -0.170 4.170 4.340 -0.000 0.000 0.441 13 R C -0.220 176.319 176.300 0.399 0.000 1.052 13 R CA 1.039 57.373 56.100 0.389 0.000 1.190 13 R CB -1.827 28.746 30.300 0.454 0.000 1.808 13 R HN 0.129 nan 8.270 nan 0.000 0.538 14 V N 2.854 122.921 119.914 0.255 0.000 2.557 14 V HA -0.041 4.079 4.120 -0.000 0.000 0.301 14 V C 1.841 178.019 176.094 0.140 0.000 1.026 14 V CA 1.498 63.773 62.300 -0.042 0.000 1.137 14 V CB 0.479 32.272 31.823 -0.051 0.000 0.917 14 V HN 0.380 nan 8.190 nan 0.000 0.484 15 I N 1.697 122.292 120.570 0.042 0.000 4.403 15 I HA 0.639 4.809 4.170 -0.000 0.000 0.331 15 I C 0.711 176.780 176.117 -0.080 0.000 1.327 15 I CA 0.169 61.572 61.300 0.172 0.000 1.175 15 I CB 0.889 39.044 38.000 0.257 0.000 1.165 15 I HN 0.607 nan 8.210 nan 0.000 0.413 16 G N 1.943 110.621 108.800 -0.203 0.000 2.718 16 G HA2 0.639 4.599 3.960 -0.000 0.000 0.295 16 G HA3 0.639 4.599 3.960 -0.000 0.000 0.295 16 G C -2.306 172.422 174.900 -0.287 0.000 1.421 16 G CA -0.487 44.458 45.100 -0.258 0.000 0.902 16 G HN 0.040 nan 8.290 nan 0.000 0.501 17 L N 0.940 122.012 121.223 -0.252 0.000 2.470 17 L HA 0.583 4.923 4.340 -0.000 0.000 0.268 17 L C -0.476 176.299 176.870 -0.158 0.000 0.964 17 L CA -0.348 54.373 54.840 -0.199 0.000 0.839 17 L CB 1.728 43.684 42.059 -0.171 0.000 1.276 17 L HN 0.680 nan 8.230 nan 0.000 0.403 18 D N 4.550 124.879 120.400 -0.118 0.000 2.686 18 D HA -0.235 4.405 4.640 -0.000 0.000 0.235 18 D C 0.021 176.261 176.300 -0.099 0.000 1.160 18 D CA 1.270 55.216 54.000 -0.090 0.000 0.645 18 D CB -0.651 40.102 40.800 -0.077 0.000 1.039 18 D HN 0.859 nan 8.370 nan 0.000 0.423 19 N N -1.702 116.934 118.700 -0.106 0.000 2.782 19 N HA -0.236 4.504 4.740 -0.000 0.000 0.251 19 N C 0.183 175.612 175.510 -0.135 0.000 1.101 19 N CA 1.779 54.767 53.050 -0.104 0.000 0.764 19 N CB -0.807 37.633 38.487 -0.077 0.000 1.122 19 N HN 0.744 nan 8.380 nan 0.000 0.561 20 K N -1.110 119.181 120.400 -0.182 0.000 2.548 20 K HA 0.486 4.806 4.320 -0.000 0.000 0.282 20 K C -0.706 175.674 176.600 -0.366 0.000 1.006 20 K CA -0.857 55.286 56.287 -0.241 0.000 0.892 20 K CB 1.084 33.450 32.500 -0.222 0.000 1.499 20 K HN -0.078 nan 8.250 nan 0.000 0.433 21 M N 2.545 121.837 119.600 -0.513 0.000 2.227 21 M HA 0.165 4.645 4.480 -0.000 0.000 0.349 21 M C -1.929 173.803 176.300 -0.947 0.000 1.443 21 M CA -1.416 53.308 55.300 -0.961 0.000 1.110 21 M CB 0.438 32.323 32.600 -1.191 0.000 1.773 21 M HN 0.297 nan 8.290 nan 0.000 0.463 22 P HA 0.214 nan 4.420 nan 0.000 0.209 22 P C -1.883 175.313 177.300 -0.173 0.000 1.843 22 P CA 0.033 62.894 63.100 -0.398 0.000 0.985 22 P CB -0.637 30.947 31.700 -0.194 0.000 1.904 23 W N -0.147 121.025 121.300 -0.213 0.000 3.161 23 W HA 0.393 5.053 4.660 0.000 0.000 0.314 23 W C -1.635 174.715 176.519 -0.282 0.000 1.245 23 W CA -0.751 56.486 57.345 -0.180 0.000 1.191 23 W CB -0.082 29.315 29.460 -0.105 0.000 1.392 23 W HN -0.071 nan 8.180 nan 0.000 0.568 24 H N 2.199 121.509 119.070 0.399 0.000 2.519 24 H HA 0.696 5.252 4.556 -0.000 0.000 0.316 24 H C -1.022 174.471 175.328 0.275 0.000 1.065 24 H CA -0.709 55.488 56.048 0.250 0.000 1.264 24 H CB 2.013 31.848 29.762 0.122 0.000 1.413 24 H HN 0.577 nan 8.280 nan 0.000 0.465 25 L N 6.283 127.692 121.223 0.310 0.000 2.367 25 L HA 0.213 4.552 4.340 -0.000 0.000 0.263 25 L C -2.223 174.649 176.870 0.004 0.000 1.473 25 L CA -0.874 54.019 54.840 0.089 0.000 0.807 25 L CB 1.462 43.497 42.059 -0.039 0.000 0.968 25 L HN 0.282 nan 8.230 nan 0.000 0.520 26 P HA -0.105 nan 4.420 nan 0.000 0.219 26 P C 1.520 178.782 177.300 -0.063 0.000 1.146 26 P CA 1.440 64.534 63.100 -0.010 0.000 0.808 26 P CB 0.270 31.969 31.700 -0.001 0.000 0.779 27 A N 1.003 123.736 122.820 -0.145 0.000 1.978 27 A HA -0.257 4.062 4.320 -0.000 0.000 0.220 27 A C 2.253 179.722 177.584 -0.192 0.000 1.170 27 A CA 1.882 53.795 52.037 -0.206 0.000 0.636 27 A CB -1.223 17.560 19.000 -0.362 0.000 0.810 27 A HN 0.420 nan 8.150 nan 0.000 0.448 28 E N 0.241 120.332 120.200 -0.182 0.000 2.160 28 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 28 E C 1.752 178.376 176.600 0.040 0.000 0.991 28 E CA 1.408 57.772 56.400 -0.060 0.000 0.810 28 E CB -0.494 29.210 29.700 0.008 0.000 0.742 28 E HN 0.624 nan 8.360 nan 0.000 0.466 29 L N 0.339 121.573 121.223 0.018 0.000 2.156 29 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 29 L C 2.786 179.720 176.870 0.106 0.000 1.095 29 L CA 0.728 55.605 54.840 0.061 0.000 0.770 29 L CB -0.431 41.630 42.059 0.004 0.000 0.914 29 L HN 0.137 nan 8.230 nan 0.000 0.439 30 Q N 0.326 120.146 119.800 0.033 0.000 2.050 30 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 30 Q C 2.402 178.410 176.000 0.014 0.000 0.980 30 Q CA 1.523 57.336 55.803 0.017 0.000 0.840 30 Q CB -0.442 28.281 28.738 -0.025 0.000 0.898 30 Q HN 0.507 nan 8.270 nan 0.000 0.424 31 L N -0.351 120.870 121.223 -0.004 0.000 2.046 31 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 31 L C 2.361 179.249 176.870 0.029 0.000 1.077 31 L CA 1.096 55.916 54.840 -0.034 0.000 0.747 31 L CB -0.523 41.526 42.059 -0.018 0.000 0.896 31 L HN 0.109 nan 8.230 nan 0.000 0.432 32 F N 1.030 120.967 119.950 -0.022 0.000 2.095 32 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 32 F C 2.640 178.426 175.800 -0.024 0.000 1.104 32 F CA 1.952 59.949 58.000 -0.005 0.000 1.232 32 F CB -0.136 38.871 39.000 0.013 0.000 0.987 32 F HN -0.114 nan 8.300 nan 0.000 0.475 33 K N 0.289 120.768 120.400 0.131 0.000 2.063 33 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 33 K C 2.517 179.059 176.600 -0.098 0.000 1.048 33 K CA 1.906 58.203 56.287 0.017 0.000 0.928 33 K CB -0.250 32.299 32.500 0.082 0.000 0.713 33 K HN 0.278 nan 8.250 nan 0.000 0.442 34 R N 0.375 120.827 120.500 -0.080 0.000 2.092 34 R HA 0.059 4.399 4.340 -0.000 0.000 0.231 34 R C 2.250 178.479 176.300 -0.119 0.000 1.119 34 R CA 1.585 57.633 56.100 -0.086 0.000 0.970 34 R CB -1.383 28.870 30.300 -0.078 0.000 0.864 34 R HN 0.460 nan 8.270 nan 0.000 0.440 35 A N 0.634 123.351 122.820 -0.171 0.000 2.066 35 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 35 A C 2.379 179.780 177.584 -0.306 0.000 1.157 35 A CA 2.045 53.975 52.037 -0.178 0.000 0.670 35 A CB -0.318 18.585 19.000 -0.160 0.000 0.804 35 A HN 0.669 nan 8.150 nan 0.000 0.453 36 T N -3.454 110.866 114.554 -0.390 0.000 2.990 36 T HA 0.331 4.680 4.350 -0.000 0.000 0.249 36 T C 0.601 175.165 174.700 -0.226 0.000 1.039 36 T CA -0.225 61.630 62.100 -0.408 0.000 1.036 36 T CB -0.496 67.939 68.868 -0.722 0.000 0.994 36 T HN 0.178 nan 8.240 nan 0.000 0.489 37 L N 2.462 123.587 121.223 -0.162 0.000 2.540 37 L HA 0.436 4.776 4.340 -0.000 0.000 0.276 37 L C 1.343 178.176 176.870 -0.060 0.000 1.212 37 L CA 1.434 56.223 54.840 -0.085 0.000 0.893 37 L CB 0.082 42.108 42.059 -0.055 0.000 1.138 37 L HN 0.633 nan 8.230 nan 0.000 0.491 38 G N 2.756 111.532 108.800 -0.040 0.000 2.153 38 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.252 38 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.252 38 G C 0.115 174.996 174.900 -0.032 0.000 0.994 38 G CA 0.429 45.513 45.100 -0.027 0.000 0.698 38 G HN 0.591 nan 8.290 nan 0.000 0.521 39 K N 0.067 120.438 120.400 -0.048 0.000 2.395 39 K HA 0.558 4.878 4.320 -0.000 0.000 0.247 39 K C -2.839 173.737 176.600 -0.040 0.000 0.973 39 K CA -2.325 53.933 56.287 -0.049 0.000 0.828 39 K CB 2.551 35.003 32.500 -0.080 0.000 1.272 39 K HN -0.074 nan 8.250 nan 0.000 0.439 40 P HA 0.139 nan 4.420 nan 0.000 0.271 40 P C -0.737 176.551 177.300 -0.021 0.000 1.216 40 P CA -0.180 62.910 63.100 -0.016 0.000 0.776 40 P CB 0.237 31.932 31.700 -0.008 0.000 0.881 41 I N -0.376 120.193 120.570 -0.001 0.000 2.509 41 I HA 0.654 4.824 4.170 -0.000 0.000 0.293 41 I C -1.046 175.092 176.117 0.035 0.000 1.020 41 I CA -1.293 60.019 61.300 0.021 0.000 1.088 41 I CB 2.311 40.349 38.000 0.064 0.000 1.267 41 I HN -0.082 nan 8.210 nan 0.000 0.430 42 V N 7.184 127.123 119.914 0.040 0.000 2.448 42 V HA 0.599 4.719 4.120 -0.000 0.000 0.295 42 V C 0.096 176.210 176.094 0.032 0.000 1.025 42 V CA -0.428 61.889 62.300 0.028 0.000 0.859 42 V CB 1.557 33.393 31.823 0.022 0.000 0.988 42 V HN 0.912 nan 8.190 nan 0.000 0.431 43 M N 3.335 122.948 119.600 0.021 0.000 2.531 43 M HA 0.847 5.327 4.480 -0.000 0.000 0.286 43 M C 0.050 176.344 176.300 -0.009 0.000 1.232 43 M CA -0.531 54.776 55.300 0.011 0.000 0.877 43 M CB 2.166 34.810 32.600 0.073 0.000 1.726 43 M HN 0.599 nan 8.290 nan 0.000 0.463 44 G N 1.282 110.057 108.800 -0.041 0.000 2.606 44 G HA2 0.312 4.271 3.960 -0.000 0.000 0.252 44 G HA3 0.312 4.271 3.960 -0.000 0.000 0.252 44 G C 0.628 175.524 174.900 -0.007 0.000 1.206 44 G CA -0.418 44.653 45.100 -0.049 0.000 0.861 44 G HN 1.048 nan 8.290 nan 0.000 0.561 45 R N -0.091 120.371 120.500 -0.062 0.000 2.094 45 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 45 R C 2.300 178.625 176.300 0.042 0.000 1.137 45 R CA 2.087 58.147 56.100 -0.067 0.000 0.943 45 R CB -1.360 28.759 30.300 -0.301 0.000 0.850 45 R HN 0.529 nan 8.270 nan 0.000 0.433 46 N N 1.114 119.806 118.700 -0.013 0.000 2.104 46 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 46 N C 2.041 177.553 175.510 0.004 0.000 1.024 46 N CA 2.107 55.152 53.050 -0.008 0.000 0.853 46 N CB -1.305 37.161 38.487 -0.035 0.000 1.008 46 N HN 0.515 nan 8.380 nan 0.000 0.424 47 T N -0.585 113.974 114.554 0.008 0.000 2.708 47 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 47 T C 1.716 176.453 174.700 0.062 0.000 1.037 47 T CA 1.215 63.320 62.100 0.008 0.000 1.146 47 T CB -0.501 68.363 68.868 -0.006 0.000 0.865 47 T HN 0.539 nan 8.240 nan 0.000 0.435 48 F N 2.007 121.955 119.950 -0.004 0.000 2.134 48 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 48 F C 2.207 178.026 175.800 0.031 0.000 1.097 48 F CA 1.267 59.285 58.000 0.030 0.000 1.264 48 F CB -0.305 38.744 39.000 0.083 0.000 1.001 48 F HN 0.175 nan 8.300 nan 0.000 0.479 49 E N -0.619 119.568 120.200 -0.022 0.000 2.152 49 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 49 E C 2.323 178.825 176.600 -0.164 0.000 0.983 49 E CA 1.142 57.467 56.400 -0.126 0.000 0.818 49 E CB -0.155 29.566 29.700 0.035 0.000 0.758 49 E HN 0.312 nan 8.360 nan 0.000 0.467 50 S N 0.678 116.308 115.700 -0.116 0.000 2.382 50 S HA -0.099 4.370 4.470 -0.000 0.000 0.228 50 S C 1.957 176.467 174.600 -0.150 0.000 1.027 50 S CA 0.751 58.881 58.200 -0.117 0.000 0.991 50 S CB -0.073 63.069 63.200 -0.096 0.000 0.823 50 S HN 0.223 nan 8.310 nan 0.000 0.469 51 I N 0.618 121.079 120.570 -0.183 0.000 2.353 51 I HA -0.030 4.140 4.170 -0.000 0.000 0.248 51 I C 1.994 177.970 176.117 -0.235 0.000 1.119 51 I CA 0.841 62.031 61.300 -0.185 0.000 1.417 51 I CB -0.589 37.322 38.000 -0.149 0.000 1.078 51 I HN 0.489 nan 8.210 nan 0.000 0.421 52 G N 1.181 109.758 108.800 -0.371 0.000 2.148 52 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 52 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 52 G C 0.264 174.941 174.900 -0.372 0.000 0.981 52 G CA 0.494 45.378 45.100 -0.360 0.000 0.670 52 G HN 0.758 nan 8.290 nan 0.000 0.528 53 R N -1.435 118.792 120.500 -0.454 0.000 2.828 53 R HA 0.771 5.111 4.340 -0.000 0.000 0.280 53 R C -3.424 172.900 176.300 0.040 0.000 1.020 53 R CA -0.258 55.725 56.100 -0.195 0.000 0.855 53 R CB -0.284 29.973 30.300 -0.072 0.000 1.278 53 R HN 0.362 nan 8.270 nan 0.000 0.495 54 P HA 0.551 nan 4.420 nan 0.000 0.278 54 P C -0.624 176.770 177.300 0.156 0.000 1.238 54 P CA -0.572 62.714 63.100 0.310 0.000 0.794 54 P CB 0.587 32.424 31.700 0.228 0.000 0.955 55 L N 4.000 125.313 121.223 0.149 0.000 2.276 55 L HA 0.394 4.734 4.340 -0.000 0.000 0.286 55 L C -2.083 174.839 176.870 0.087 0.000 1.061 55 L CA -2.161 52.748 54.840 0.115 0.000 0.807 55 L CB 0.563 42.718 42.059 0.159 0.000 1.177 55 L HN 0.177 nan 8.230 nan 0.000 0.429 56 P HA 0.151 nan 4.420 nan 0.000 0.271 56 P C 0.746 178.068 177.300 0.037 0.000 1.218 56 P CA 0.260 63.387 63.100 0.045 0.000 0.780 56 P CB 0.977 32.698 31.700 0.035 0.000 0.901 57 G N 1.049 109.863 108.800 0.024 0.000 2.175 57 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 57 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 57 G C 0.129 175.032 174.900 0.005 0.000 0.982 57 G CA -0.284 44.823 45.100 0.012 0.000 0.641 57 G HN 0.592 nan 8.290 nan 0.000 0.527 58 R N -1.242 119.267 120.500 0.015 0.000 2.771 58 R HA 0.665 5.004 4.340 -0.000 0.000 0.274 58 R C -0.822 175.487 176.300 0.015 0.000 0.987 58 R CA -1.043 55.062 56.100 0.008 0.000 0.908 58 R CB 1.566 31.874 30.300 0.013 0.000 1.213 58 R HN 0.156 nan 8.270 nan 0.000 0.468 59 L N 2.619 123.845 121.223 0.005 0.000 2.325 59 L HA 0.243 4.583 4.340 -0.000 0.000 0.284 59 L C -0.678 176.198 176.870 0.009 0.000 1.089 59 L CA 0.237 55.079 54.840 0.004 0.000 0.836 59 L CB 0.253 42.310 42.059 -0.003 0.000 1.184 59 L HN 0.481 nan 8.230 nan 0.000 0.444 60 N N 7.124 125.831 118.700 0.011 0.000 2.408 60 N HA 0.316 5.056 4.740 -0.000 0.000 0.257 60 N C -0.858 174.628 175.510 -0.040 0.000 1.064 60 N CA -0.144 52.911 53.050 0.009 0.000 0.952 60 N CB 1.270 39.779 38.487 0.037 0.000 1.093 60 N HN 0.510 nan 8.380 nan 0.000 0.490 61 I N 2.205 122.757 120.570 -0.031 0.000 2.436 61 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 61 I C -0.360 175.723 176.117 -0.056 0.000 1.010 61 I CA -0.949 60.323 61.300 -0.048 0.000 1.098 61 I CB 2.106 40.093 38.000 -0.021 0.000 1.266 61 I HN 0.043 nan 8.210 nan 0.000 0.434 62 V N 7.008 126.869 119.914 -0.088 0.000 2.417 62 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 62 V C 0.089 176.159 176.094 -0.040 0.000 1.024 62 V CA -0.628 61.629 62.300 -0.072 0.000 0.861 62 V CB 1.862 33.611 31.823 -0.122 0.000 0.985 62 V HN 0.498 nan 8.190 nan 0.000 0.436 63 L N 4.443 125.643 121.223 -0.040 0.000 2.331 63 L HA 0.651 4.991 4.340 -0.000 0.000 0.278 63 L C 0.376 177.201 176.870 -0.076 0.000 1.106 63 L CA 0.737 55.550 54.840 -0.044 0.000 0.824 63 L CB 1.430 43.465 42.059 -0.040 0.000 1.142 63 L HN 0.919 nan 8.230 nan 0.000 0.443 68 D N -0.210 120.232 120.400 0.070 0.000 2.323 68 D HA 0.347 4.987 4.640 -0.000 0.000 0.209 68 D C 0.815 177.167 176.300 0.087 0.000 0.973 68 D CA 0.317 54.354 54.000 0.062 0.000 0.874 68 D CB -0.285 40.548 40.800 0.055 0.000 0.930 68 D HN 0.649 nan 8.370 nan 0.000 0.521 69 Y N 1.177 121.473 120.300 -0.008 0.000 2.754 69 Y HA 0.368 4.918 4.550 -0.000 0.000 0.349 69 Y C 0.849 176.737 175.900 -0.020 0.000 1.179 69 Y CA 0.836 58.932 58.100 -0.007 0.000 1.538 69 Y CB -0.038 38.415 38.460 -0.011 0.000 1.200 69 Y HN 0.262 nan 8.280 nan 0.000 0.522 70 Q N 6.306 125.900 119.800 -0.344 0.000 2.805 70 Q HA 0.369 4.709 4.340 -0.000 0.000 0.360 70 Q C -2.726 173.100 176.000 -0.290 0.000 0.832 70 Q CA -1.605 54.053 55.803 -0.241 0.000 1.020 70 Q CB -0.532 28.139 28.738 -0.112 0.000 1.444 70 Q HN 0.550 nan 8.270 nan 0.000 0.391 71 P HA 0.430 nan 4.420 nan 0.000 0.271 71 P C 0.285 177.509 177.300 -0.125 0.000 1.220 71 P CA 0.456 63.417 63.100 -0.232 0.000 0.768 71 P CB 0.652 32.236 31.700 -0.194 0.000 0.848 72 E N 2.169 122.338 120.200 -0.052 0.000 2.765 72 E HA 0.270 4.620 4.350 -0.000 0.000 0.256 72 E C 1.216 177.804 176.600 -0.019 0.000 0.935 72 E CA 0.347 56.730 56.400 -0.027 0.000 0.954 72 E CB -1.289 28.410 29.700 -0.001 0.000 0.908 72 E HN 0.952 nan 8.360 nan 0.000 0.500 73 G N 0.639 109.421 108.800 -0.031 0.000 2.372 73 G HA2 0.060 4.020 3.960 -0.000 0.000 0.290 73 G HA3 0.060 4.020 3.960 -0.000 0.000 0.290 73 G C 0.081 174.957 174.900 -0.040 0.000 0.965 73 G CA 0.393 45.478 45.100 -0.025 0.000 1.263 73 G HN 1.499 nan 8.290 nan 0.000 0.498 74 V N 0.328 120.188 119.914 -0.090 0.000 2.817 74 V HA 0.480 4.600 4.120 -0.000 0.000 0.303 74 V C 0.372 176.383 176.094 -0.139 0.000 1.151 74 V CA -0.530 61.679 62.300 -0.152 0.000 0.929 74 V CB 2.355 33.972 31.823 -0.342 0.000 1.030 74 V HN 0.468 nan 8.190 nan 0.000 0.427 75 T N 4.409 118.899 114.554 -0.108 0.000 2.794 75 T HA 0.480 4.830 4.350 -0.000 0.000 0.296 75 T C -0.190 174.464 174.700 -0.076 0.000 0.949 75 T CA -0.105 61.951 62.100 -0.073 0.000 1.101 75 T CB 0.994 69.834 68.868 -0.046 0.000 0.905 75 T HN 0.387 nan 8.240 nan 0.000 0.516 76 V N 4.923 124.809 119.914 -0.046 0.000 2.483 76 V HA 0.717 4.837 4.120 -0.000 0.000 0.295 76 V C 0.201 176.291 176.094 -0.007 0.000 1.035 76 V CA -0.712 61.580 62.300 -0.013 0.000 0.896 76 V CB 1.413 33.260 31.823 0.039 0.000 0.986 76 V HN 0.815 nan 8.190 nan 0.000 0.447 77 V N 1.672 121.581 119.914 -0.008 0.000 3.130 77 V HA 0.962 5.082 4.120 -0.000 0.000 0.310 77 V C 0.360 176.448 176.094 -0.010 0.000 1.158 77 V CA -0.009 62.286 62.300 -0.007 0.000 1.029 77 V CB 1.903 33.720 31.823 -0.009 0.000 1.057 77 V HN 0.845 nan 8.190 nan 0.000 0.436 78 A N 0.973 123.788 122.820 -0.008 0.000 2.229 78 A HA 0.639 4.959 4.320 -0.000 0.000 0.211 78 A C 1.033 178.611 177.584 -0.010 0.000 1.193 78 A CA 0.937 52.968 52.037 -0.011 0.000 0.879 78 A CB -0.212 18.784 19.000 -0.007 0.000 0.911 78 A HN 1.696 nan 8.150 nan 0.000 0.492 79 T N -4.884 109.667 114.554 -0.006 0.000 2.841 79 T HA 0.447 4.797 4.350 -0.000 0.000 0.296 79 T C 0.556 175.257 174.700 0.002 0.000 1.166 79 T CA -0.064 62.035 62.100 -0.002 0.000 1.007 79 T CB 0.680 69.549 68.868 0.002 0.000 1.253 79 T HN 0.239 nan 8.240 nan 0.000 0.511 80 L N 0.924 122.151 121.223 0.007 0.000 2.056 80 L HA 0.180 4.520 4.340 -0.000 0.000 0.207 80 L C 2.398 179.275 176.870 0.013 0.000 1.078 80 L CA 1.995 56.843 54.840 0.013 0.000 0.749 80 L CB -1.253 40.818 42.059 0.021 0.000 0.901 80 L HN 0.880 nan 8.230 nan 0.000 0.433 81 E N -0.018 120.189 120.200 0.011 0.000 2.085 81 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 81 E C 1.888 178.492 176.600 0.007 0.000 0.994 81 E CA 1.624 58.030 56.400 0.010 0.000 0.801 81 E CB -0.224 29.482 29.700 0.009 0.000 0.743 81 E HN 0.537 nan 8.360 nan 0.000 0.453 82 D N -0.068 120.335 120.400 0.004 0.000 2.123 82 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 82 D C 1.843 178.144 176.300 0.001 0.000 0.992 82 D CA 1.423 55.424 54.000 0.002 0.000 0.833 82 D CB -0.429 40.371 40.800 -0.000 0.000 0.954 82 D HN 0.226 nan 8.370 nan 0.000 0.455 83 A N 0.715 123.537 122.820 0.002 0.000 1.883 83 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 83 A C 2.568 180.155 177.584 0.005 0.000 1.186 83 A CA 1.537 53.576 52.037 0.002 0.000 0.624 83 A CB -0.857 18.146 19.000 0.006 0.000 0.822 83 A HN 0.153 nan 8.150 nan 0.000 0.444 84 V N -0.233 119.687 119.914 0.009 0.000 2.255 84 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 84 V C 2.594 178.693 176.094 0.007 0.000 1.051 84 V CA 2.114 64.420 62.300 0.011 0.000 1.018 84 V CB -0.977 30.854 31.823 0.014 0.000 0.641 84 V HN 0.390 nan 8.190 nan 0.000 0.445 85 V N 0.467 120.384 119.914 0.005 0.000 2.287 85 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 85 V C 2.715 178.809 176.094 0.001 0.000 1.053 85 V CA 2.184 64.486 62.300 0.003 0.000 1.027 85 V CB -1.314 30.511 31.823 0.003 0.000 0.646 85 V HN 0.572 nan 8.190 nan 0.000 0.447 86 A N -0.086 122.733 122.820 -0.000 0.000 1.972 86 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 86 A C 2.333 179.916 177.584 -0.003 0.000 1.169 86 A CA 1.817 53.852 52.037 -0.003 0.000 0.635 86 A CB -0.643 18.352 19.000 -0.007 0.000 0.810 86 A HN 0.604 nan 8.150 nan 0.000 0.446 87 A N -1.553 121.267 122.820 -0.000 0.000 2.119 87 A HA 0.393 4.713 4.320 -0.000 0.000 0.217 87 A C 1.906 179.491 177.584 0.002 0.000 1.153 87 A CA 1.567 53.604 52.037 0.000 0.000 0.692 87 A CB -1.042 17.959 19.000 0.003 0.000 0.799 87 A HN 2.017 nan 8.150 nan 0.000 0.458 88 G N -0.523 108.278 108.800 0.002 0.000 2.509 88 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.256 88 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.256 88 G C 0.211 175.114 174.900 0.005 0.000 1.152 88 G CA 0.461 45.562 45.100 0.003 0.000 0.951 88 G HN 0.487 nan 8.290 nan 0.000 0.559 89 D N 0.693 121.096 120.400 0.005 0.000 2.491 89 D HA 0.434 5.074 4.640 -0.000 0.000 0.228 89 D C 1.270 177.575 176.300 0.008 0.000 1.183 89 D CA 0.645 54.649 54.000 0.007 0.000 0.827 89 D CB -0.001 40.802 40.800 0.006 0.000 0.989 89 D HN 0.887 nan 8.370 nan 0.000 0.494 90 V N -2.086 117.833 119.914 0.008 0.000 3.170 90 V HA 0.428 4.548 4.120 -0.000 0.000 0.309 90 V C 1.506 177.609 176.094 0.015 0.000 1.071 90 V CA -0.591 61.715 62.300 0.010 0.000 1.063 90 V CB 1.696 33.523 31.823 0.007 0.000 1.123 90 V HN -0.127 nan 8.190 nan 0.000 0.464 91 E N 0.458 120.670 120.200 0.019 0.000 2.107 91 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 91 E C 0.724 177.345 176.600 0.035 0.000 0.982 91 E CA 1.554 57.970 56.400 0.028 0.000 0.809 91 E CB 0.192 29.911 29.700 0.032 0.000 0.756 91 E HN 0.895 nan 8.360 nan 0.000 0.459 92 E N -0.574 119.645 120.200 0.031 0.000 2.304 92 E HA 0.314 4.664 4.350 -0.000 0.000 0.277 92 E C -1.754 174.856 176.600 0.017 0.000 0.898 92 E CA -0.616 55.807 56.400 0.039 0.000 0.764 92 E CB 1.140 30.875 29.700 0.059 0.000 1.216 92 E HN 0.157 nan 8.360 nan 0.000 0.419 93 L N 4.228 125.465 121.223 0.022 0.000 2.317 93 L HA 0.581 4.921 4.340 -0.000 0.000 0.281 93 L C -1.168 175.703 176.870 0.001 0.000 1.024 93 L CA -0.764 54.081 54.840 0.009 0.000 0.810 93 L CB 1.235 43.306 42.059 0.021 0.000 1.240 93 L HN 0.561 nan 8.230 nan 0.000 0.427 94 M N 6.586 126.168 119.600 -0.030 0.000 2.072 94 M HA 0.397 4.877 4.480 -0.000 0.000 0.331 94 M C -0.634 175.678 176.300 0.019 0.000 1.004 94 M CA -0.274 54.991 55.300 -0.058 0.000 0.952 94 M CB 1.141 33.637 32.600 -0.174 0.000 1.511 94 M HN 0.518 nan 8.290 nan 0.000 0.422 95 I N 5.216 125.834 120.570 0.081 0.000 2.337 95 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 95 I C 1.341 177.587 176.117 0.215 0.000 1.046 95 I CA -0.013 61.364 61.300 0.130 0.000 1.324 95 I CB 0.693 38.793 38.000 0.166 0.000 1.409 95 I HN 0.707 nan 8.210 nan 0.000 0.494 96 I N 3.612 124.282 120.570 0.167 0.000 3.904 96 I HA 0.583 4.753 4.170 -0.000 0.000 0.333 96 I C 0.662 176.819 176.117 0.067 0.000 1.361 96 I CA -0.211 61.243 61.300 0.257 0.000 1.116 96 I CB -0.208 38.008 38.000 0.360 0.000 1.028 96 I HN 0.704 nan 8.210 nan 0.000 0.398 97 G N 0.508 109.096 108.800 -0.354 0.000 2.566 97 G HA2 0.064 4.024 3.960 -0.000 0.000 0.599 97 G HA3 0.064 4.024 3.960 -0.000 0.000 0.599 97 G C -0.097 174.558 174.900 -0.407 0.000 1.292 97 G CA -0.591 43.974 45.100 -0.892 0.000 0.922 97 G HN 0.625 nan 8.290 nan 0.000 0.514 98 G N -1.261 107.340 108.800 -0.331 0.000 2.582 98 G HA2 0.685 4.645 3.960 -0.000 0.000 0.232 98 G HA3 0.685 4.645 3.960 -0.000 0.000 0.232 98 G C 1.660 176.322 174.900 -0.395 0.000 1.458 98 G CA 1.416 46.311 45.100 -0.342 0.000 1.062 98 G HN 2.016 nan 8.290 nan 0.000 0.566 99 A N -1.284 121.496 122.820 -0.068 0.000 1.908 99 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 99 A C 2.468 180.084 177.584 0.053 0.000 1.181 99 A CA 2.709 54.818 52.037 0.121 0.000 0.627 99 A CB -1.229 17.856 19.000 0.142 0.000 0.818 99 A HN 0.525 nan 8.150 nan 0.000 0.445 100 T N 0.631 115.181 114.554 -0.007 0.000 2.684 100 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 100 T C 1.792 176.479 174.700 -0.022 0.000 1.036 100 T CA 1.573 63.669 62.100 -0.005 0.000 1.148 100 T CB -0.329 68.527 68.868 -0.020 0.000 0.863 100 T HN 0.327 nan 8.240 nan 0.000 0.436 101 I N 0.293 120.809 120.570 -0.090 0.000 2.142 101 I HA -0.106 4.064 4.170 -0.000 0.000 0.240 101 I C 2.242 178.349 176.117 -0.016 0.000 1.078 101 I CA 1.316 62.562 61.300 -0.089 0.000 1.343 101 I CB -1.566 36.333 38.000 -0.169 0.000 1.046 101 I HN 0.220 nan 8.210 nan 0.000 0.405 102 Y N 1.942 122.231 120.300 -0.019 0.000 2.069 102 Y HA -0.285 4.265 4.550 -0.000 0.000 0.278 102 Y C 2.588 178.410 175.900 -0.130 0.000 1.175 102 Y CA 1.449 59.484 58.100 -0.108 0.000 1.134 102 Y CB -1.501 36.819 38.460 -0.232 0.000 0.965 102 Y HN 0.311 nan 8.280 nan 0.000 0.498 103 N N 0.008 118.757 118.700 0.082 0.000 2.069 103 N HA -0.169 4.570 4.740 -0.000 0.000 0.191 103 N C 1.773 177.318 175.510 0.058 0.000 1.031 103 N CA 1.537 54.616 53.050 0.048 0.000 0.852 103 N CB -0.633 37.887 38.487 0.055 0.000 1.018 103 N HN 0.522 nan 8.380 nan 0.000 0.423 104 Q N -0.746 119.084 119.800 0.050 0.000 2.224 104 Q HA 0.032 4.372 4.340 -0.000 0.000 0.203 104 Q C 1.389 177.422 176.000 0.055 0.000 0.970 104 Q CA 0.850 56.680 55.803 0.046 0.000 0.865 104 Q CB 0.086 28.840 28.738 0.027 0.000 0.922 104 Q HN 0.422 nan 8.270 nan 0.000 0.445 105 C N -0.508 118.833 119.300 0.067 0.000 2.912 105 C HA 0.119 4.579 4.460 -0.000 0.000 0.274 105 C C 2.230 177.272 174.990 0.087 0.000 1.248 105 C CA -0.564 58.499 59.018 0.075 0.000 1.694 105 C CB -0.596 27.195 27.740 0.086 0.000 2.024 105 C HN 0.485 nan 8.230 nan 0.000 0.605 106 L N 2.963 124.244 121.223 0.096 0.000 2.021 106 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 106 L C 2.522 179.425 176.870 0.055 0.000 1.074 106 L CA 2.683 57.596 54.840 0.121 0.000 0.760 106 L CB -0.868 41.291 42.059 0.167 0.000 0.889 106 L HN 0.285 nan 8.230 nan 0.000 0.433 107 A N -0.905 121.945 122.820 0.049 0.000 2.076 107 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 107 A C 2.218 179.746 177.584 -0.092 0.000 1.160 107 A CA 1.702 53.707 52.037 -0.053 0.000 0.653 107 A CB -0.985 18.072 19.000 0.095 0.000 0.801 107 A HN 0.640 nan 8.150 nan 0.000 0.455 108 A N -1.215 121.595 122.820 -0.016 0.000 2.308 108 A HA 0.641 4.960 4.320 -0.000 0.000 0.217 108 A C 1.138 178.733 177.584 0.018 0.000 1.216 108 A CA 0.584 52.618 52.037 -0.005 0.000 0.864 108 A CB -0.478 18.535 19.000 0.022 0.000 0.902 108 A HN 0.900 nan 8.150 nan 0.000 0.499 109 A N 0.365 123.216 122.820 0.051 0.000 2.409 109 A HA 0.401 4.721 4.320 -0.000 0.000 0.267 109 A C 0.435 178.109 177.584 0.150 0.000 1.127 109 A CA -0.207 51.915 52.037 0.141 0.000 0.795 109 A CB 0.182 19.323 19.000 0.234 0.000 1.061 109 A HN 0.342 nan 8.150 nan 0.000 0.502 110 D N 1.543 122.030 120.400 0.145 0.000 2.213 110 D HA 0.010 4.650 4.640 -0.000 0.000 0.205 110 D C 0.404 176.873 176.300 0.281 0.000 0.961 110 D CA 1.165 55.246 54.000 0.135 0.000 0.853 110 D CB 0.326 41.184 40.800 0.096 0.000 0.967 110 D HN 0.605 nan 8.370 nan 0.000 0.496 111 R N -0.125 120.566 120.500 0.318 0.000 2.698 111 R HA 0.602 4.942 4.340 -0.000 0.000 0.275 111 R C -0.953 175.472 176.300 0.208 0.000 1.001 111 R CA -0.610 55.662 56.100 0.287 0.000 0.896 111 R CB 2.292 32.727 30.300 0.225 0.000 1.218 111 R HN -0.145 nan 8.270 nan 0.000 0.462 112 L N 2.480 123.682 121.223 -0.036 0.000 2.356 112 L HA 0.497 4.837 4.340 -0.000 0.000 0.277 112 L C -1.107 175.650 176.870 -0.187 0.000 0.996 112 L CA -0.785 53.958 54.840 -0.162 0.000 0.822 112 L CB 1.481 43.182 42.059 -0.596 0.000 1.256 112 L HN 0.555 nan 8.230 nan 0.000 0.413 113 Y N 4.440 124.619 120.300 -0.203 0.000 2.491 113 Y HA 0.518 5.068 4.550 -0.000 0.000 0.334 113 Y C -0.274 175.452 175.900 -0.290 0.000 0.969 113 Y CA -0.604 57.408 58.100 -0.146 0.000 1.241 113 Y CB 1.078 39.636 38.460 0.164 0.000 1.105 113 Y HN 0.340 nan 8.280 nan 0.000 0.503 114 L N 3.784 124.715 121.223 -0.488 0.000 2.349 114 L HA 0.442 4.782 4.340 -0.000 0.000 0.278 114 L C -0.303 176.256 176.870 -0.519 0.000 0.996 114 L CA -0.667 53.799 54.840 -0.625 0.000 0.825 114 L CB 1.864 43.331 42.059 -0.987 0.000 1.243 114 L HN 0.472 nan 8.230 nan 0.000 0.412 115 T N 2.018 116.429 114.554 -0.238 0.000 2.794 115 T HA 0.221 4.571 4.350 -0.000 0.000 0.304 115 T C -0.022 174.558 174.700 -0.201 0.000 0.973 115 T CA -0.366 61.707 62.100 -0.045 0.000 0.972 115 T CB -0.437 68.491 68.868 0.101 0.000 0.952 115 T HN 0.275 nan 8.240 nan 0.000 0.509 116 H N 4.051 123.088 119.070 -0.055 0.000 2.864 116 H HA 0.227 4.783 4.556 -0.000 0.000 0.281 116 H C 0.427 175.710 175.328 -0.075 0.000 1.093 116 H CA -0.197 55.790 56.048 -0.102 0.000 1.453 116 H CB 0.409 30.119 29.762 -0.086 0.000 1.462 116 H HN 0.517 nan 8.280 nan 0.000 0.480 117 I N 2.479 122.965 120.570 -0.141 0.000 2.371 117 I HA 0.004 4.174 4.170 -0.000 0.000 0.290 117 I C 1.111 177.120 176.117 -0.180 0.000 1.028 117 I CA -0.140 61.027 61.300 -0.223 0.000 1.345 117 I CB 0.887 38.487 38.000 -0.667 0.000 1.407 117 I HN 0.466 nan 8.210 nan 0.000 0.501 118 E N 7.801 127.967 120.200 -0.055 0.000 1.791 118 E HA 0.269 4.619 4.350 -0.000 0.000 0.263 118 E C -1.353 175.199 176.600 -0.081 0.000 1.213 118 E CA -0.359 56.021 56.400 -0.034 0.000 0.991 118 E CB 0.346 30.064 29.700 0.032 0.000 1.068 118 E HN 0.425 nan 8.360 nan 0.000 0.417 119 L N 2.831 123.970 121.223 -0.140 0.000 2.641 119 L HA 0.306 4.646 4.340 -0.000 0.000 0.261 119 L C -1.380 175.437 176.870 -0.089 0.000 0.926 119 L CA -0.240 54.490 54.840 -0.183 0.000 0.917 119 L CB 2.212 43.998 42.059 -0.456 0.000 1.361 119 L HN 0.082 nan 8.230 nan 0.000 0.417 120 T N 3.369 117.908 114.554 -0.025 0.000 2.733 120 T HA 0.641 4.991 4.350 -0.000 0.000 0.294 120 T C -0.375 174.345 174.700 0.033 0.000 0.956 120 T CA -0.055 62.055 62.100 0.016 0.000 0.987 120 T CB 0.871 69.757 68.868 0.031 0.000 0.920 120 T HN 0.760 nan 8.240 nan 0.000 0.470 121 T N 2.445 117.031 114.554 0.053 0.000 2.903 121 T HA 0.400 4.749 4.350 -0.000 0.000 0.299 121 T C -0.592 174.144 174.700 0.059 0.000 1.093 121 T CA -0.796 61.341 62.100 0.062 0.000 1.002 121 T CB 1.585 70.508 68.868 0.091 0.000 1.127 121 T HN 0.640 nan 8.240 nan 0.000 0.488 122 E N 0.703 120.929 120.200 0.042 0.000 2.437 122 E HA 0.468 4.818 4.350 -0.000 0.000 0.263 122 E C -0.013 176.565 176.600 -0.036 0.000 1.030 122 E CA 0.209 56.627 56.400 0.029 0.000 0.934 122 E CB 0.280 29.991 29.700 0.019 0.000 0.943 122 E HN 0.828 nan 8.360 nan 0.000 0.444 123 G N 1.842 110.589 108.800 -0.089 0.000 2.698 123 G HA2 0.286 4.246 3.960 -0.000 0.000 0.293 123 G HA3 0.286 4.246 3.960 -0.000 0.000 0.293 123 G C -1.070 173.552 174.900 -0.464 0.000 1.437 123 G CA -0.432 44.463 45.100 -0.342 0.000 0.852 123 G HN 0.616 nan 8.290 nan 0.000 0.499 124 D N -1.657 118.398 120.400 -0.574 0.000 2.539 124 D HA 0.256 4.896 4.640 -0.000 0.000 0.232 124 D C 0.265 176.304 176.300 -0.435 0.000 1.256 124 D CA -0.090 53.683 54.000 -0.378 0.000 0.810 124 D CB 0.956 41.700 40.800 -0.093 0.000 1.090 124 D HN 0.336 nan 8.370 nan 0.000 0.519 125 T N 0.068 114.139 114.554 -0.804 0.000 3.032 125 T HA 0.366 4.716 4.350 -0.000 0.000 0.312 125 T C -1.451 173.006 174.700 -0.403 0.000 1.078 125 T CA -0.686 61.227 62.100 -0.312 0.000 1.028 125 T CB 1.547 70.343 68.868 -0.120 0.000 1.091 125 T HN 0.071 nan 8.240 nan 0.000 0.457 126 W N 1.898 123.274 121.300 0.126 0.000 2.761 126 W HA 0.512 5.172 4.660 -0.000 0.000 0.340 126 W C -0.244 176.402 176.519 0.212 0.000 1.072 126 W CA -1.458 55.988 57.345 0.168 0.000 1.215 126 W CB 1.365 30.904 29.460 0.131 0.000 1.420 126 W HN 0.597 nan 8.180 nan 0.000 0.519 127 F N 4.427 124.550 119.950 0.290 0.000 2.602 127 F HA 0.076 4.603 4.527 -0.000 0.000 0.367 127 F C -1.444 174.506 175.800 0.250 0.000 1.126 127 F CA -0.846 57.264 58.000 0.184 0.000 1.321 127 F CB 0.229 39.269 39.000 0.066 0.000 1.094 127 F HN -0.071 nan 8.300 nan 0.000 0.594 128 P HA -0.088 nan 4.420 nan 0.000 0.267 128 P C -1.095 176.318 177.300 0.188 0.000 1.201 128 P CA 0.030 63.121 63.100 -0.014 0.000 0.775 128 P CB 0.433 32.054 31.700 -0.131 0.000 0.854 129 D N 1.704 122.185 120.400 0.136 0.000 2.416 129 D HA -0.025 4.615 4.640 -0.000 0.000 0.240 129 D C 0.583 176.970 176.300 0.145 0.000 1.250 129 D CA -0.179 53.865 54.000 0.073 0.000 0.967 129 D CB -0.418 40.371 40.800 -0.017 0.000 1.059 129 D HN 0.348 nan 8.370 nan 0.000 0.512 130 Y N 1.310 121.766 120.300 0.261 0.000 2.561 130 Y HA 0.182 4.732 4.550 -0.000 0.000 0.291 130 Y C 1.440 177.639 175.900 0.499 0.000 1.141 130 Y CA 0.006 58.368 58.100 0.436 0.000 1.303 130 Y CB -0.333 38.289 38.460 0.270 0.000 1.015 130 Y HN 0.164 nan 8.280 nan 0.000 0.547 131 E N 0.747 120.845 120.200 -0.171 0.000 2.401 131 E HA -0.159 4.191 4.350 -0.000 0.000 0.199 131 E C 1.755 178.385 176.600 0.050 0.000 1.023 131 E CA 0.915 57.286 56.400 -0.048 0.000 0.859 131 E CB -0.213 29.364 29.700 -0.206 0.000 0.780 131 E HN 0.562 nan 8.360 nan 0.000 0.523 132 Q N -0.714 119.080 119.800 -0.010 0.000 2.436 132 Q HA -0.050 4.290 4.340 -0.000 0.000 0.209 132 Q C -0.039 175.800 176.000 -0.269 0.000 0.965 132 Q CA 0.802 56.489 55.803 -0.194 0.000 0.910 132 Q CB 0.179 28.704 28.738 -0.355 0.000 0.980 132 Q HN 0.403 nan 8.270 nan 0.000 0.491 133 Y N -0.090 120.332 120.300 0.203 0.000 2.650 133 Y HA 0.312 4.862 4.550 -0.000 0.000 0.331 133 Y C 0.489 176.356 175.900 -0.054 0.000 1.082 133 Y CA -1.332 56.787 58.100 0.031 0.000 1.171 133 Y CB 0.850 39.264 38.460 -0.077 0.000 1.326 133 Y HN -0.133 nan 8.280 nan 0.000 0.513 134 N N 0.732 119.356 118.700 -0.125 0.000 2.438 134 N HA 0.228 4.968 4.740 -0.000 0.000 0.282 134 N C -1.745 173.526 175.510 -0.400 0.000 1.037 134 N CA -0.349 52.623 53.050 -0.131 0.000 0.942 134 N CB 1.120 39.565 38.487 -0.070 0.000 1.136 134 N HN 0.557 nan 8.380 nan 0.000 0.481 135 W N 0.327 121.698 121.300 0.118 0.000 3.022 135 W HA 0.354 5.014 4.660 -0.000 0.000 0.335 135 W C -0.016 176.539 176.519 0.060 0.000 1.133 135 W CA -0.734 56.668 57.345 0.095 0.000 1.219 135 W CB 1.377 30.917 29.460 0.132 0.000 1.409 135 W HN 0.073 nan 8.180 nan 0.000 0.507 136 Q N 1.578 121.538 119.800 0.267 0.000 2.266 136 Q HA 0.256 4.596 4.340 -0.000 0.000 0.261 136 Q C -0.885 175.205 176.000 0.151 0.000 0.985 136 Q CA -0.980 54.923 55.803 0.168 0.000 0.873 136 Q CB 2.685 31.483 28.738 0.100 0.000 1.306 136 Q HN 0.551 nan 8.270 nan 0.000 0.447 137 E N 2.419 122.679 120.200 0.100 0.000 2.152 137 E HA 0.131 4.481 4.350 -0.000 0.000 0.285 137 E C 0.470 177.103 176.600 0.055 0.000 1.043 137 E CA -0.064 56.372 56.400 0.060 0.000 0.839 137 E CB 0.554 30.288 29.700 0.057 0.000 1.069 137 E HN 0.571 nan 8.360 nan 0.000 0.399 138 I N 3.609 124.195 120.570 0.026 0.000 2.500 138 I HA -0.076 4.094 4.170 -0.000 0.000 0.252 138 I C 0.672 176.804 176.117 0.024 0.000 1.142 138 I CA 0.740 62.053 61.300 0.020 0.000 1.451 138 I CB 0.028 38.026 38.000 -0.003 0.000 1.093 138 I HN 0.585 nan 8.210 nan 0.000 0.430 139 E N 0.562 120.780 120.200 0.030 0.000 2.396 139 E HA 0.322 4.672 4.350 -0.000 0.000 0.280 139 E C -1.001 175.662 176.600 0.104 0.000 1.065 139 E CA -0.926 55.498 56.400 0.040 0.000 0.831 139 E CB 1.385 31.119 29.700 0.058 0.000 1.272 139 E HN 0.175 nan 8.360 nan 0.000 0.443 140 H N -0.211 118.891 119.070 0.053 0.000 3.012 140 H HA 0.592 5.148 4.556 -0.000 0.000 0.367 140 H C -1.395 173.990 175.328 0.095 0.000 1.211 140 H CA -0.989 55.103 56.048 0.073 0.000 1.139 140 H CB 2.008 31.768 29.762 -0.004 0.000 1.838 140 H HN 0.689 nan 8.280 nan 0.000 0.550 141 E N 1.485 121.829 120.200 0.239 0.000 2.260 141 E HA 0.379 4.729 4.350 -0.000 0.000 0.266 141 E C -1.129 175.415 176.600 -0.094 0.000 0.887 141 E CA -0.819 55.571 56.400 -0.016 0.000 0.777 141 E CB 2.386 32.091 29.700 0.007 0.000 1.205 141 E HN 0.506 nan 8.360 nan 0.000 0.414 142 S N 2.098 117.653 115.700 -0.243 0.000 2.508 142 S HA 0.470 4.940 4.470 -0.000 0.000 0.284 142 S C -1.022 173.250 174.600 -0.546 0.000 1.192 142 S CA -0.560 57.495 58.200 -0.243 0.000 1.070 142 S CB 0.310 63.449 63.200 -0.102 0.000 1.004 142 S HN 0.329 nan 8.310 nan 0.000 0.493 143 Y N 0.665 120.735 120.300 -0.383 0.000 2.409 143 Y HA 0.607 5.156 4.550 -0.000 0.000 0.343 143 Y C 0.308 175.945 175.900 -0.439 0.000 0.973 143 Y CA -1.015 56.771 58.100 -0.523 0.000 1.064 143 Y CB 1.317 39.150 38.460 -1.044 0.000 1.207 143 Y HN 0.748 nan 8.280 nan 0.000 0.452 144 A N 1.956 124.741 122.820 -0.058 0.000 2.354 144 A HA 0.725 5.045 4.320 -0.000 0.000 0.269 144 A C 0.225 177.861 177.584 0.086 0.000 1.109 144 A CA -0.252 51.786 52.037 0.002 0.000 0.800 144 A CB -0.021 18.987 19.000 0.015 0.000 1.045 144 A HN 0.932 nan 8.150 nan 0.000 0.489 145 A N 1.935 124.822 122.820 0.113 0.000 2.547 145 A HA 0.451 4.771 4.320 -0.000 0.000 0.233 145 A C 0.337 177.985 177.584 0.106 0.000 1.067 145 A CA 0.771 52.897 52.037 0.148 0.000 0.763 145 A CB -0.175 18.879 19.000 0.089 0.000 1.007 145 A HN 1.130 nan 8.150 nan 0.000 0.506 146 D N -0.941 119.519 120.400 0.099 0.000 3.344 146 D HA 0.467 5.107 4.640 -0.000 0.000 0.308 146 D C 0.748 177.070 176.300 0.036 0.000 1.356 146 D CA 0.378 54.417 54.000 0.066 0.000 0.998 146 D CB -0.324 40.526 40.800 0.084 0.000 1.370 146 D HN 0.354 nan 8.370 nan 0.000 0.610 147 D N -0.705 119.712 120.400 0.028 0.000 2.219 147 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 147 D C 1.534 177.833 176.300 -0.001 0.000 0.970 147 D CA 1.520 55.526 54.000 0.009 0.000 0.851 147 D CB -0.415 40.390 40.800 0.009 0.000 0.943 147 D HN 0.384 nan 8.370 nan 0.000 0.488 148 K N -0.825 119.580 120.400 0.009 0.000 2.399 148 K HA 0.162 4.482 4.320 -0.000 0.000 0.196 148 K C -0.156 176.447 176.600 0.005 0.000 1.103 148 K CA -0.127 56.158 56.287 -0.002 0.000 0.986 148 K CB 0.938 33.439 32.500 0.001 0.000 0.952 148 K HN 0.124 nan 8.250 nan 0.000 0.541 149 N N 2.547 121.263 118.700 0.026 0.000 2.706 149 N HA 0.144 4.884 4.740 -0.000 0.000 0.240 149 N C -2.507 173.014 175.510 0.017 0.000 1.039 149 N CA -1.254 51.816 53.050 0.035 0.000 0.888 149 N CB 1.576 40.100 38.487 0.062 0.000 1.128 149 N HN -0.089 nan 8.380 nan 0.000 0.512 150 P HA -0.023 nan 4.420 nan 0.000 0.242 150 P C -0.323 176.712 177.300 -0.441 0.000 1.197 150 P CA 1.067 64.002 63.100 -0.274 0.000 0.765 150 P CB 0.128 31.605 31.700 -0.372 0.000 0.936 151 H N -0.773 118.365 119.070 0.113 0.000 2.747 151 H HA 0.290 4.846 4.556 -0.000 0.000 0.371 151 H C 0.374 175.833 175.328 0.219 0.000 1.161 151 H CA -0.824 55.293 56.048 0.116 0.000 1.167 151 H CB 1.107 30.901 29.762 0.053 0.000 1.732 151 H HN -0.120 nan 8.280 nan 0.000 0.544 152 N N 1.318 120.182 118.700 0.274 0.000 2.482 152 N HA 0.094 4.833 4.740 -0.000 0.000 0.260 152 N C -0.532 175.157 175.510 0.298 0.000 1.236 152 N CA 0.231 53.401 53.050 0.199 0.000 0.938 152 N CB 0.564 39.099 38.487 0.080 0.000 1.128 152 N HN 0.490 nan 8.380 nan 0.000 0.448 153 Y N -2.158 118.219 120.300 0.128 0.000 2.581 153 Y HA 0.552 5.102 4.550 -0.000 0.000 0.337 153 Y C -0.698 175.334 175.900 0.220 0.000 1.108 153 Y CA -1.312 56.859 58.100 0.117 0.000 1.033 153 Y CB 1.318 39.816 38.460 0.063 0.000 1.318 153 Y HN 0.390 nan 8.280 nan 0.000 0.459 154 R N 2.964 123.613 120.500 0.250 0.000 2.476 154 R HA 0.518 4.858 4.340 -0.000 0.000 0.305 154 R C -2.058 174.439 176.300 0.329 0.000 0.965 154 R CA -0.728 55.516 56.100 0.240 0.000 0.867 154 R CB 1.229 31.600 30.300 0.118 0.000 1.176 154 R HN 0.813 nan 8.270 nan 0.000 0.447 155 F N 3.155 123.273 119.950 0.280 0.000 2.412 155 F HA 0.418 4.945 4.527 -0.000 0.000 0.348 155 F C -0.573 175.319 175.800 0.154 0.000 1.102 155 F CA 0.305 58.429 58.000 0.207 0.000 1.196 155 F CB 1.477 40.635 39.000 0.263 0.000 1.144 155 F HN 0.411 nan 8.300 nan 0.000 0.541 156 S N 6.750 121.821 115.700 -1.048 0.000 2.547 156 S HA 0.615 5.085 4.470 -0.000 0.000 0.281 156 S C -1.965 171.962 174.600 -1.121 0.000 1.118 156 S CA -0.768 56.981 58.200 -0.753 0.000 0.947 156 S CB 1.226 64.285 63.200 -0.234 0.000 1.053 156 S HN 0.769 nan 8.310 nan 0.000 0.482 157 L N 6.226 127.035 121.223 -0.689 0.000 2.295 157 L HA 0.604 4.944 4.340 -0.000 0.000 0.281 157 L C -1.258 175.446 176.870 -0.278 0.000 1.018 157 L CA -0.400 54.128 54.840 -0.520 0.000 0.841 157 L CB 0.625 42.470 42.059 -0.356 0.000 1.218 157 L HN 0.703 nan 8.230 nan 0.000 0.424 158 L N 4.031 125.090 121.223 -0.273 0.000 2.334 158 L HA 0.521 4.861 4.340 -0.000 0.000 0.277 158 L C 0.096 177.054 176.870 0.146 0.000 1.075 158 L CA -0.383 54.412 54.840 -0.074 0.000 0.804 158 L CB 1.442 43.335 42.059 -0.277 0.000 1.174 158 L HN 0.597 nan 8.230 nan 0.000 0.438 159 E N 1.995 122.373 120.200 0.297 0.000 2.199 159 E HA 0.330 4.680 4.350 -0.000 0.000 0.269 159 E C -0.759 176.040 176.600 0.332 0.000 0.899 159 E CA -1.036 55.548 56.400 0.307 0.000 0.772 159 E CB 1.922 31.701 29.700 0.132 0.000 1.155 159 E HN 0.353 nan 8.360 nan 0.000 0.408 160 R N 2.207 122.766 120.500 0.098 0.000 2.590 160 R HA 0.218 4.558 4.340 -0.000 0.000 0.274 160 R C -0.954 175.213 176.300 -0.223 0.000 1.061 160 R CA 0.041 55.873 56.100 -0.446 0.000 1.081 160 R CB 0.604 30.555 30.300 -0.581 0.000 0.984 160 R HN 0.284 nan 8.270 nan 0.000 0.448 161 V N 0.000 119.759 119.914 -0.259 0.000 2.409 161 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 161 V CA 0.000 62.226 62.300 -0.124 0.000 1.235 161 V CB 0.000 31.784 31.823 -0.065 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556