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 3emj_1_H DATA FIRST_RESID 2 DATA SEQUENCE FIKKIKAKAN NNEINVIIEI PMNSGPIKYE FDKESGALFV DRFMQTTMSY DATA SEQUENCE PCNYGFIPDT LSNDGDPVDV LVVAHHPVVP GSVIKCRAIG VLMMEDESGL DATA SEQUENCE DEKIIAVPTS KLDITFDHIK ELDDLCEMLK KRIVHFFEHY KDLEKGKWVK DATA SEQUENCE VTGWGDKVKA ETLIKEGIDR 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.748 175.800 -0.087 0.000 0.967 2 F CA 0.000 57.960 58.000 -0.066 0.000 1.383 2 F CB 0.000 38.948 39.000 -0.086 0.000 1.145 3 I N 1.841 121.809 120.570 -1.003 0.000 2.756 3 I HA -0.090 4.081 4.170 0.000 0.000 0.262 3 I C 1.558 177.493 176.117 -0.304 0.000 1.225 3 I CA 1.318 62.165 61.300 -0.754 0.000 1.472 3 I CB -0.439 37.173 38.000 -0.646 0.000 1.094 3 I HN 0.270 nan 8.210 nan 0.000 0.454 4 K N 0.698 120.973 120.400 -0.208 0.000 2.358 4 K HA 0.127 4.447 4.320 0.000 0.000 0.197 4 K C 1.018 177.581 176.600 -0.062 0.000 1.025 4 K CA 0.084 56.309 56.287 -0.103 0.000 1.104 4 K CB 0.465 32.922 32.500 -0.071 0.000 0.855 4 K HN 0.234 nan 8.250 nan 0.000 0.531 5 K N 0.787 121.157 120.400 -0.051 0.000 2.399 5 K HA 0.278 4.598 4.320 0.000 0.000 0.204 5 K C -0.120 176.471 176.600 -0.016 0.000 1.023 5 K CA 0.118 56.396 56.287 -0.014 0.000 1.127 5 K CB 0.738 33.249 32.500 0.020 0.000 0.856 5 K HN 0.013 nan 8.250 nan 0.000 0.514 6 I N 1.783 122.327 120.570 -0.045 0.000 2.436 6 I HA 0.203 4.373 4.170 0.000 0.000 0.289 6 I C -0.636 175.446 176.117 -0.058 0.000 1.010 6 I CA -1.190 60.082 61.300 -0.048 0.000 1.098 6 I CB 1.690 39.651 38.000 -0.065 0.000 1.266 6 I HN -0.217 nan 8.210 nan 0.000 0.434 7 K N 3.516 123.889 120.400 -0.046 0.000 2.202 7 K HA 0.420 4.741 4.320 0.000 0.000 0.264 7 K C 0.946 177.514 176.600 -0.053 0.000 1.010 7 K CA -0.217 56.045 56.287 -0.043 0.000 0.940 7 K CB 0.867 33.348 32.500 -0.032 0.000 0.983 7 K HN 0.678 nan 8.250 nan 0.000 0.475 8 A N 2.053 124.846 122.820 -0.045 0.000 2.019 8 A HA -0.106 4.214 4.320 0.000 0.000 0.219 8 A C 0.176 177.731 177.584 -0.047 0.000 1.164 8 A CA 1.385 53.394 52.037 -0.047 0.000 0.644 8 A CB -0.143 18.840 19.000 -0.030 0.000 0.805 8 A HN 0.550 nan 8.150 nan 0.000 0.449 9 K N -1.642 118.735 120.400 -0.038 0.000 2.345 9 K HA 0.598 4.918 4.320 0.000 0.000 0.255 9 K C 0.396 176.976 176.600 -0.032 0.000 0.934 9 K CA 0.179 56.446 56.287 -0.034 0.000 0.801 9 K CB 1.873 34.358 32.500 -0.025 0.000 1.137 9 K HN 0.074 nan 8.250 nan 0.000 0.424 10 A N 3.321 126.122 122.820 -0.033 0.000 2.132 10 A HA 0.052 4.372 4.320 0.000 0.000 0.213 10 A C 0.335 177.905 177.584 -0.022 0.000 1.154 10 A CA 0.952 52.971 52.037 -0.030 0.000 0.753 10 A CB -0.498 18.482 19.000 -0.034 0.000 0.826 10 A HN 0.976 nan 8.150 nan 0.000 0.469 11 N N -2.880 115.808 118.700 -0.020 0.000 3.321 11 N HA -0.124 4.616 4.740 0.000 0.000 0.318 11 N C 0.107 175.609 175.510 -0.014 0.000 1.340 11 N CA 0.014 53.055 53.050 -0.015 0.000 0.824 11 N CB -0.456 38.023 38.487 -0.012 0.000 1.780 11 N HN -0.045 nan 8.380 nan 0.000 0.393 12 N N -0.190 118.504 118.700 -0.010 0.000 2.348 12 N HA -0.063 4.677 4.740 0.000 0.000 0.185 12 N C 0.459 175.964 175.510 -0.008 0.000 1.019 12 N CA 2.213 55.258 53.050 -0.008 0.000 0.880 12 N CB -0.169 38.315 38.487 -0.005 0.000 0.965 12 N HN 0.399 nan 8.380 nan 0.000 0.437 13 N N -1.234 117.460 118.700 -0.010 0.000 2.332 13 N HA 0.157 4.897 4.740 0.000 0.000 0.190 13 N C -0.826 174.675 175.510 -0.015 0.000 1.117 13 N CA 0.110 53.155 53.050 -0.010 0.000 0.883 13 N CB 0.708 39.191 38.487 -0.006 0.000 1.089 13 N HN 0.263 nan 8.380 nan 0.000 0.480 14 E N 0.612 120.800 120.200 -0.020 0.000 2.238 14 E HA 0.471 4.821 4.350 0.000 0.000 0.267 14 E C -0.718 175.861 176.600 -0.035 0.000 0.887 14 E CA -0.756 55.627 56.400 -0.028 0.000 0.769 14 E CB 2.439 32.123 29.700 -0.027 0.000 1.187 14 E HN 0.142 nan 8.360 nan 0.000 0.416 15 I N -0.540 120.003 120.570 -0.045 0.000 2.404 15 I HA 0.482 4.652 4.170 0.000 0.000 0.293 15 I C -0.515 175.557 176.117 -0.074 0.000 0.992 15 I CA -1.065 60.202 61.300 -0.056 0.000 1.149 15 I CB 1.302 39.269 38.000 -0.055 0.000 1.315 15 I HN 0.193 nan 8.210 nan 0.000 0.446 16 N N 5.263 123.913 118.700 -0.082 0.000 2.470 16 N HA 0.307 5.047 4.740 0.000 0.000 0.268 16 N C -0.851 174.566 175.510 -0.155 0.000 1.136 16 N CA -0.165 52.822 53.050 -0.106 0.000 0.961 16 N CB 2.149 40.576 38.487 -0.100 0.000 1.067 16 N HN 0.458 nan 8.380 nan 0.000 0.468 17 V N 4.440 124.250 119.914 -0.174 0.000 2.376 17 V HA 0.355 4.475 4.120 0.000 0.000 0.287 17 V C 0.450 176.371 176.094 -0.289 0.000 1.015 17 V CA -0.732 61.422 62.300 -0.243 0.000 0.834 17 V CB 1.315 33.031 31.823 -0.178 0.000 1.001 17 V HN 0.474 nan 8.190 nan 0.000 0.428 18 I N 5.770 126.032 120.570 -0.513 0.000 2.452 18 I HA 0.229 4.399 4.170 0.000 0.000 0.287 18 I C -0.113 175.813 176.117 -0.318 0.000 1.079 18 I CA -0.176 60.829 61.300 -0.491 0.000 1.387 18 I CB 0.700 38.185 38.000 -0.860 0.000 1.404 18 I HN 0.344 nan 8.210 nan 0.000 0.522 19 I N 6.942 127.466 120.570 -0.077 0.000 2.441 19 I HA 0.118 4.288 4.170 0.000 0.000 0.287 19 I C 1.113 177.350 176.117 0.199 0.000 1.049 19 I CA 0.344 61.659 61.300 0.024 0.000 1.381 19 I CB 1.075 39.082 38.000 0.012 0.000 1.409 19 I HN 0.721 nan 8.210 nan 0.000 0.523 20 E N 5.127 125.451 120.200 0.207 0.000 2.228 20 E HA 0.294 4.644 4.350 0.000 0.000 0.197 20 E C -0.095 176.604 176.600 0.166 0.000 0.909 20 E CA 0.451 57.007 56.400 0.259 0.000 0.911 20 E CB 0.666 30.578 29.700 0.353 0.000 0.887 20 E HN 0.467 nan 8.360 nan 0.000 0.481 21 I N 2.693 123.339 120.570 0.127 0.000 2.418 21 I HA 0.321 4.491 4.170 0.000 0.000 0.287 21 I C -2.584 173.533 176.117 0.001 0.000 1.008 21 I CA -2.673 58.638 61.300 0.018 0.000 1.104 21 I CB 1.750 39.519 38.000 -0.386 0.000 1.264 21 I HN -0.227 nan 8.210 nan 0.000 0.438 22 P HA 0.160 nan 4.420 nan 0.000 0.274 22 P C -0.319 177.014 177.300 0.055 0.000 1.231 22 P CA -0.621 62.508 63.100 0.049 0.000 0.790 22 P CB 0.567 32.302 31.700 0.058 0.000 0.951 23 M N 0.816 120.454 119.600 0.063 0.000 2.249 23 M HA 0.122 4.602 4.480 0.000 0.000 0.340 23 M C -0.111 176.220 176.300 0.052 0.000 1.166 23 M CA 0.563 55.896 55.300 0.056 0.000 1.115 23 M CB -0.330 32.298 32.600 0.047 0.000 1.606 23 M HN 0.250 nan 8.290 nan 0.000 0.448 24 N N 1.203 119.921 118.700 0.030 0.000 2.735 24 N HA -0.154 4.586 4.740 0.000 0.000 0.248 24 N C -0.045 175.499 175.510 0.057 0.000 1.083 24 N CA 1.117 54.186 53.050 0.032 0.000 0.703 24 N CB -1.471 37.037 38.487 0.035 0.000 1.005 24 N HN 0.782 nan 8.380 nan 0.000 0.550 25 S N -1.291 114.454 115.700 0.076 0.000 2.540 25 S HA 0.467 4.937 4.470 0.000 0.000 0.218 25 S C 1.106 175.763 174.600 0.095 0.000 0.977 25 S CA 0.664 58.917 58.200 0.089 0.000 0.918 25 S CB 0.317 63.577 63.200 0.100 0.000 0.806 25 S HN 1.019 nan 8.310 nan 0.000 0.496 26 G N 2.005 110.864 108.800 0.098 0.000 2.428 26 G HA2 -0.128 3.832 3.960 0.000 0.000 0.202 26 G HA3 -0.128 3.832 3.960 0.000 0.000 0.202 26 G C -2.600 172.368 174.900 0.113 0.000 1.247 26 G CA -0.171 44.988 45.100 0.098 0.000 1.020 26 G HN 0.126 nan 8.290 nan 0.000 0.529 27 P HA 0.309 nan 4.420 nan 0.000 0.267 27 P C 0.457 177.767 177.300 0.017 0.000 1.289 27 P CA 0.083 63.248 63.100 0.109 0.000 0.866 27 P CB 0.270 32.055 31.700 0.142 0.000 1.309 28 I N 1.400 121.914 120.570 -0.094 0.000 2.379 28 I HA 0.173 4.343 4.170 0.000 0.000 0.290 28 I C 0.790 176.653 176.117 -0.424 0.000 1.063 28 I CA -0.750 60.305 61.300 -0.408 0.000 1.351 28 I CB 0.169 37.755 38.000 -0.689 0.000 1.410 28 I HN -0.065 nan 8.210 nan 0.000 0.505 29 K N 7.636 127.823 120.400 -0.355 0.000 2.266 29 K HA 0.298 4.618 4.320 0.000 0.000 0.274 29 K C -1.144 175.308 176.600 -0.246 0.000 1.090 29 K CA -0.369 55.819 56.287 -0.165 0.000 0.925 29 K CB 0.361 32.893 32.500 0.053 0.000 1.225 29 K HN 0.280 nan 8.250 nan 0.000 0.458 30 Y N 1.851 122.120 120.300 -0.051 0.000 2.316 30 Y HA 0.300 4.850 4.550 0.000 0.000 0.324 30 Y C 0.107 176.019 175.900 0.021 0.000 1.267 30 Y CA -0.416 57.652 58.100 -0.052 0.000 1.311 30 Y CB 1.266 39.664 38.460 -0.103 0.000 1.267 30 Y HN 0.556 nan 8.280 nan 0.000 0.516 31 E N 1.373 121.697 120.200 0.207 0.000 2.343 31 E HA 0.286 4.636 4.350 0.000 0.000 0.288 31 E C -1.833 174.841 176.600 0.125 0.000 0.907 31 E CA -0.569 55.934 56.400 0.171 0.000 0.792 31 E CB 0.890 30.670 29.700 0.134 0.000 1.275 31 E HN 0.448 nan 8.360 nan 0.000 0.402 32 F N 2.351 122.403 119.950 0.172 0.000 2.529 32 F HA 0.085 4.612 4.527 0.000 0.000 0.365 32 F C 0.834 176.669 175.800 0.057 0.000 1.102 32 F CA 0.396 58.493 58.000 0.162 0.000 1.271 32 F CB 0.601 39.727 39.000 0.210 0.000 1.120 32 F HN 0.427 nan 8.300 nan 0.000 0.579 33 D N 2.696 123.308 120.400 0.354 0.000 2.359 33 D HA 0.202 4.842 4.640 0.000 0.000 0.230 33 D C 0.365 176.756 176.300 0.151 0.000 1.118 33 D CA -0.419 53.682 54.000 0.167 0.000 0.844 33 D CB 1.031 41.930 40.800 0.166 0.000 1.059 33 D HN 0.298 nan 8.370 nan 0.000 0.493 34 K N 2.353 122.763 120.400 0.016 0.000 2.365 34 K HA -0.049 4.271 4.320 0.000 0.000 0.199 34 K C 1.431 178.024 176.600 -0.011 0.000 1.045 34 K CA 0.522 56.791 56.287 -0.031 0.000 0.962 34 K CB 0.052 32.482 32.500 -0.115 0.000 0.759 34 K HN 0.458 nan 8.250 nan 0.000 0.469 35 E N 0.779 120.980 120.200 0.001 0.000 2.013 35 E HA -0.182 4.168 4.350 0.000 0.000 0.202 35 E C 1.387 178.015 176.600 0.046 0.000 1.018 35 E CA 2.378 58.785 56.400 0.012 0.000 0.834 35 E CB -0.153 29.552 29.700 0.009 0.000 0.770 35 E HN 0.264 nan 8.360 nan 0.000 0.459 36 S N -1.806 113.953 115.700 0.099 0.000 2.556 36 S HA 0.296 4.766 4.470 0.000 0.000 0.216 36 S C 1.540 176.245 174.600 0.176 0.000 0.970 36 S CA 0.323 58.602 58.200 0.132 0.000 0.912 36 S CB 0.488 63.791 63.200 0.170 0.000 0.790 36 S HN 0.650 nan 8.310 nan 0.000 0.504 37 G N 1.277 110.199 108.800 0.203 0.000 2.166 37 G HA2 -0.179 3.781 3.960 0.000 0.000 0.260 37 G HA3 -0.179 3.781 3.960 0.000 0.000 0.260 37 G C 0.265 175.477 174.900 0.519 0.000 0.986 37 G CA 0.042 45.313 45.100 0.285 0.000 0.683 37 G HN 1.258 nan 8.290 nan 0.000 0.527 38 A N -0.470 122.595 122.820 0.408 0.000 2.388 38 A HA 0.699 5.019 4.320 0.000 0.000 0.257 38 A C 0.248 177.960 177.584 0.213 0.000 1.095 38 A CA -0.160 52.046 52.037 0.281 0.000 0.791 38 A CB 0.877 19.983 19.000 0.177 0.000 1.029 38 A HN 1.342 nan 8.150 nan 0.000 0.489 39 L N 3.042 124.177 121.223 -0.147 0.000 2.261 39 L HA 0.585 4.926 4.340 0.000 0.000 0.289 39 L C -1.193 175.511 176.870 -0.278 0.000 1.059 39 L CA 0.131 54.700 54.840 -0.450 0.000 0.816 39 L CB -0.419 41.216 42.059 -0.708 0.000 1.191 39 L HN 0.526 nan 8.230 nan 0.000 0.431 40 F N 3.773 123.666 119.950 -0.094 0.000 2.458 40 F HA 0.475 5.002 4.527 0.000 0.000 0.330 40 F C 0.162 175.980 175.800 0.031 0.000 1.082 40 F CA -0.648 57.348 58.000 -0.008 0.000 0.995 40 F CB 1.745 40.740 39.000 -0.009 0.000 1.170 40 F HN 0.045 nan 8.300 nan 0.000 0.478 41 V N 2.667 122.664 119.914 0.138 0.000 2.427 41 V HA 0.008 4.129 4.120 0.000 0.000 0.268 41 V C 0.415 176.490 176.094 -0.033 0.000 1.046 41 V CA 0.058 62.302 62.300 -0.093 0.000 0.970 41 V CB 1.025 32.667 31.823 -0.302 0.000 1.001 41 V HN 0.838 nan 8.190 nan 0.000 0.476 42 D N 4.275 124.625 120.400 -0.083 0.000 2.201 42 D HA 0.054 4.694 4.640 0.000 0.000 0.209 42 D C 0.826 177.092 176.300 -0.057 0.000 0.961 42 D CA 0.726 54.713 54.000 -0.023 0.000 0.861 42 D CB 0.468 41.275 40.800 0.011 0.000 0.997 42 D HN 0.713 nan 8.370 nan 0.000 0.486 43 R N -1.980 118.430 120.500 -0.150 0.000 2.774 43 R HA 0.211 4.551 4.340 0.000 0.000 0.279 43 R C -1.485 174.652 176.300 -0.271 0.000 1.022 43 R CA -0.802 55.226 56.100 -0.120 0.000 0.855 43 R CB -0.310 29.988 30.300 -0.003 0.000 1.279 43 R HN -0.111 nan 8.270 nan 0.000 0.485 44 F N 2.013 121.946 119.950 -0.028 0.000 2.390 44 F HA 0.402 4.929 4.527 0.000 0.000 0.361 44 F C 0.845 176.643 175.800 -0.004 0.000 1.124 44 F CA -0.536 57.449 58.000 -0.024 0.000 1.149 44 F CB 1.151 40.140 39.000 -0.019 0.000 1.160 44 F HN 0.160 nan 8.300 nan 0.000 0.501 45 M N 3.411 123.086 119.600 0.125 0.000 2.243 45 M HA 0.101 4.581 4.480 0.000 0.000 0.341 45 M C 0.994 177.356 176.300 0.102 0.000 1.130 45 M CA -0.023 55.336 55.300 0.099 0.000 1.162 45 M CB 0.864 33.544 32.600 0.135 0.000 1.497 45 M HN 0.572 nan 8.290 nan 0.000 0.456 46 Q N 0.458 120.294 119.800 0.059 0.000 2.384 46 Q HA 0.083 4.424 4.340 0.000 0.000 0.207 46 Q C 0.834 176.861 176.000 0.044 0.000 0.904 46 Q CA 0.463 56.296 55.803 0.049 0.000 0.933 46 Q CB 0.225 28.977 28.738 0.024 0.000 1.077 46 Q HN 0.904 nan 8.270 nan 0.000 0.522 47 T N -1.341 113.242 114.554 0.048 0.000 2.810 47 T HA 0.180 4.531 4.350 0.000 0.000 0.277 47 T C 1.253 175.999 174.700 0.077 0.000 0.973 47 T CA 0.017 62.149 62.100 0.053 0.000 0.949 47 T CB 0.986 69.885 68.868 0.052 0.000 1.075 47 T HN 0.124 nan 8.240 nan 0.000 0.537 48 T N -1.552 113.047 114.554 0.074 0.000 3.169 48 T HA 0.274 4.624 4.350 0.000 0.000 0.250 48 T C 0.707 175.470 174.700 0.105 0.000 1.111 48 T CA -0.274 61.874 62.100 0.080 0.000 1.010 48 T CB -0.661 68.244 68.868 0.062 0.000 0.984 48 T HN 0.547 nan 8.240 nan 0.000 0.537 49 M N 2.700 122.386 119.600 0.143 0.000 2.216 49 M HA 0.409 4.890 4.480 0.000 0.000 0.356 49 M C -0.028 176.405 176.300 0.222 0.000 1.205 49 M CA -0.509 54.914 55.300 0.205 0.000 1.122 49 M CB 1.196 33.978 32.600 0.303 0.000 1.571 49 M HN 0.205 nan 8.290 nan 0.000 0.464 50 S N 0.994 116.758 115.700 0.106 0.000 2.621 50 S HA 0.556 5.026 4.470 0.000 0.000 0.302 50 S C -0.867 173.463 174.600 -0.451 0.000 1.093 50 S CA -0.996 57.209 58.200 0.009 0.000 1.017 50 S CB 0.711 63.935 63.200 0.040 0.000 1.077 50 S HN 0.473 nan 8.310 nan 0.000 0.517 51 Y N 2.470 122.420 120.300 -0.583 0.000 2.810 51 Y HA 0.140 4.690 4.550 0.000 0.000 0.332 51 Y C -1.381 174.155 175.900 -0.605 0.000 1.243 51 Y CA -0.994 56.547 58.100 -0.932 0.000 1.537 51 Y CB 0.173 38.384 38.460 -0.416 0.000 1.265 51 Y HN 0.550 nan 8.280 nan 0.000 0.572 52 P HA 0.050 nan 4.420 nan 0.000 0.236 52 P C -0.531 176.742 177.300 -0.046 0.000 1.177 52 P CA 0.687 63.654 63.100 -0.221 0.000 0.773 52 P CB 0.283 31.875 31.700 -0.180 0.000 0.878 53 C N -1.604 117.705 119.300 0.016 0.000 3.291 53 C HA 0.374 4.834 4.460 0.000 0.000 0.316 53 C C -0.237 174.829 174.990 0.128 0.000 1.391 53 C CA -1.155 57.914 59.018 0.084 0.000 1.394 53 C CB 1.053 28.875 27.740 0.136 0.000 1.744 53 C HN 0.033 nan 8.230 nan 0.000 0.461 54 N N 1.042 119.799 118.700 0.095 0.000 2.483 54 N HA 0.202 4.943 4.740 0.000 0.000 0.264 54 N C -1.091 174.522 175.510 0.171 0.000 1.197 54 N CA 0.360 53.467 53.050 0.094 0.000 0.927 54 N CB 0.281 38.790 38.487 0.037 0.000 1.065 54 N HN 0.753 nan 8.380 nan 0.000 0.461 55 Y N 0.624 120.938 120.300 0.024 0.000 2.409 55 Y HA 0.642 5.192 4.550 0.000 0.000 0.343 55 Y C 0.328 176.279 175.900 0.085 0.000 0.973 55 Y CA -0.318 57.825 58.100 0.072 0.000 1.064 55 Y CB 1.207 39.698 38.460 0.052 0.000 1.207 55 Y HN 0.628 nan 8.280 nan 0.000 0.452 56 G N 3.638 112.019 108.800 -0.699 0.000 2.474 56 G HA2 0.429 4.389 3.960 0.000 0.000 0.234 56 G HA3 0.429 4.389 3.960 0.000 0.000 0.234 56 G C -1.857 172.877 174.900 -0.276 0.000 1.204 56 G CA -0.235 44.645 45.100 -0.366 0.000 0.939 56 G HN 0.944 nan 8.290 nan 0.000 0.491 57 F N -1.211 118.602 119.950 -0.229 0.000 2.668 57 F HA 0.791 5.318 4.527 0.000 0.000 0.309 57 F C -1.038 174.693 175.800 -0.116 0.000 1.117 57 F CA -1.598 56.303 58.000 -0.165 0.000 0.951 57 F CB 1.060 39.989 39.000 -0.118 0.000 1.323 57 F HN 0.446 nan 8.300 nan 0.000 0.451 58 I N 3.842 124.409 120.570 -0.007 0.000 2.352 58 I HA 0.318 4.488 4.170 0.000 0.000 0.290 58 I C -2.153 173.994 176.117 0.050 0.000 1.036 58 I CA -1.971 59.280 61.300 -0.082 0.000 1.336 58 I CB 0.927 38.907 38.000 -0.033 0.000 1.407 58 I HN 0.336 nan 8.210 nan 0.000 0.497 59 P HA -0.002 nan 4.420 nan 0.000 0.272 59 P C -0.159 177.142 177.300 0.000 0.000 1.223 59 P CA 0.197 63.301 63.100 0.007 0.000 0.784 59 P CB 0.660 32.279 31.700 -0.135 0.000 0.923 60 D N -0.899 119.507 120.400 0.011 0.000 2.800 60 D HA -0.122 4.518 4.640 0.000 0.000 0.232 60 D C -0.467 175.834 176.300 0.002 0.000 1.137 60 D CA 1.621 55.617 54.000 -0.008 0.000 0.718 60 D CB -1.408 39.378 40.800 -0.024 0.000 1.084 60 D HN 0.623 nan 8.370 nan 0.000 0.432 61 T N -2.917 111.651 114.554 0.023 0.000 2.926 61 T HA 0.786 5.136 4.350 0.000 0.000 0.289 61 T C -0.548 174.157 174.700 0.008 0.000 1.054 61 T CA -1.115 60.995 62.100 0.017 0.000 1.015 61 T CB 2.328 71.214 68.868 0.030 0.000 1.167 61 T HN 0.032 nan 8.240 nan 0.000 0.526 62 L N 2.308 123.531 121.223 -0.000 0.000 2.505 62 L HA 0.537 4.877 4.340 0.000 0.000 0.266 62 L C 0.381 177.246 176.870 -0.008 0.000 0.954 62 L CA -0.525 54.309 54.840 -0.010 0.000 0.852 62 L CB 1.911 43.961 42.059 -0.015 0.000 1.282 62 L HN 1.153 nan 8.230 nan 0.000 0.403 63 S N 1.647 117.341 115.700 -0.011 0.000 2.694 63 S HA 0.441 4.911 4.470 0.000 0.000 0.278 63 S C 0.952 175.543 174.600 -0.015 0.000 1.152 63 S CA -0.639 57.555 58.200 -0.010 0.000 1.010 63 S CB 1.137 64.331 63.200 -0.009 0.000 1.104 63 S HN 0.559 nan 8.310 nan 0.000 0.547 64 N N 2.210 120.901 118.700 -0.015 0.000 2.043 64 N HA -0.138 4.602 4.740 0.000 0.000 0.193 64 N C 0.892 176.390 175.510 -0.020 0.000 1.037 64 N CA 1.819 54.859 53.050 -0.017 0.000 0.851 64 N CB -0.946 37.531 38.487 -0.017 0.000 1.027 64 N HN 0.887 nan 8.380 nan 0.000 0.422 65 D N -0.769 119.618 120.400 -0.022 0.000 2.368 65 D HA 0.099 4.739 4.640 0.000 0.000 0.250 65 D C 1.187 177.470 176.300 -0.028 0.000 1.142 65 D CA 0.763 54.748 54.000 -0.026 0.000 0.925 65 D CB -0.725 40.058 40.800 -0.028 0.000 0.896 65 D HN 0.324 nan 8.370 nan 0.000 0.525 66 G N -0.497 108.286 108.800 -0.027 0.000 2.284 66 G HA2 -0.304 3.656 3.960 0.000 0.000 0.261 66 G HA3 -0.304 3.656 3.960 0.000 0.000 0.261 66 G C 0.065 174.940 174.900 -0.042 0.000 0.997 66 G CA 0.443 45.524 45.100 -0.032 0.000 0.621 66 G HN 0.495 nan 8.290 nan 0.000 0.534 67 D N 1.815 122.189 120.400 -0.043 0.000 2.383 67 D HA 0.446 5.086 4.640 0.000 0.000 0.248 67 D C -2.130 174.140 176.300 -0.050 0.000 1.170 67 D CA -1.127 52.836 54.000 -0.062 0.000 0.977 67 D CB 0.676 41.445 40.800 -0.052 0.000 1.120 67 D HN 0.123 nan 8.370 nan 0.000 0.481 68 P HA 0.007 nan 4.420 nan 0.000 0.271 68 P C -0.253 177.069 177.300 0.036 0.000 1.244 68 P CA -0.371 62.727 63.100 -0.003 0.000 0.793 68 P CB 0.496 32.210 31.700 0.023 0.000 0.984 69 V N 1.951 121.904 119.914 0.065 0.000 2.508 69 V HA 0.049 4.169 4.120 0.000 0.000 0.281 69 V C 0.540 176.681 176.094 0.079 0.000 1.041 69 V CA 0.347 62.679 62.300 0.053 0.000 1.016 69 V CB -0.078 31.763 31.823 0.030 0.000 0.984 69 V HN 0.451 nan 8.190 nan 0.000 0.478 70 D N 3.286 123.724 120.400 0.062 0.000 2.302 70 D HA 0.501 5.141 4.640 0.000 0.000 0.248 70 D C -0.493 175.819 176.300 0.019 0.000 1.094 70 D CA 0.137 54.165 54.000 0.048 0.000 0.897 70 D CB 1.763 42.648 40.800 0.142 0.000 1.200 70 D HN 0.306 nan 8.370 nan 0.000 0.429 71 V N 3.051 122.932 119.914 -0.055 0.000 2.577 71 V HA 0.299 4.419 4.120 0.000 0.000 0.303 71 V C -0.031 176.094 176.094 0.053 0.000 1.042 71 V CA -0.871 61.424 62.300 -0.009 0.000 0.872 71 V CB 1.732 33.525 31.823 -0.049 0.000 0.998 71 V HN 0.341 nan 8.190 nan 0.000 0.423 72 L N 4.620 125.948 121.223 0.176 0.000 2.295 72 L HA 0.378 4.719 4.340 0.000 0.000 0.288 72 L C -0.202 176.733 176.870 0.108 0.000 1.079 72 L CA -0.342 54.642 54.840 0.241 0.000 0.830 72 L CB 1.134 43.365 42.059 0.286 0.000 1.200 72 L HN 0.445 nan 8.230 nan 0.000 0.438 73 V N 5.120 125.069 119.914 0.058 0.000 2.339 73 V HA 0.099 4.220 4.120 0.000 0.000 0.261 73 V C 0.511 176.577 176.094 -0.048 0.000 1.058 73 V CA -0.522 61.758 62.300 -0.034 0.000 0.897 73 V CB 1.191 32.969 31.823 -0.075 0.000 1.052 73 V HN 0.384 nan 8.190 nan 0.000 0.480 74 V N 5.452 125.322 119.914 -0.073 0.000 2.485 74 V HA 0.579 4.699 4.120 0.000 0.000 0.287 74 V C 0.640 176.573 176.094 -0.268 0.000 1.022 74 V CA 0.701 62.953 62.300 -0.081 0.000 1.067 74 V CB 0.545 32.357 31.823 -0.020 0.000 0.967 74 V HN 1.041 nan 8.190 nan 0.000 0.479 75 A N 3.217 125.944 122.820 -0.155 0.000 2.588 75 A HA 0.649 4.969 4.320 0.000 0.000 0.290 75 A C 0.017 177.589 177.584 -0.021 0.000 1.136 75 A CA -0.518 51.397 52.037 -0.203 0.000 0.681 75 A CB 0.803 19.702 19.000 -0.168 0.000 1.282 75 A HN 0.835 nan 8.150 nan 0.000 0.421 76 H N -0.407 118.757 119.070 0.158 0.000 2.544 76 H HA 0.203 4.759 4.556 0.000 0.000 0.269 76 H C -0.090 174.922 175.328 -0.526 0.000 0.970 76 H CA 1.032 56.988 56.048 -0.153 0.000 1.219 76 H CB 0.214 29.843 29.762 -0.222 0.000 1.421 76 H HN 0.548 nan 8.280 nan 0.000 0.555 77 H N -1.348 117.833 119.070 0.184 0.000 3.008 77 H HA 0.223 4.780 4.556 0.000 0.000 0.354 77 H C -2.591 172.778 175.328 0.068 0.000 1.252 77 H CA -2.027 54.089 56.048 0.113 0.000 1.117 77 H CB 1.631 31.455 29.762 0.103 0.000 1.857 77 H HN 0.003 nan 8.280 nan 0.000 0.547 78 P HA 0.197 nan 4.420 nan 0.000 0.281 78 P C -0.311 177.041 177.300 0.086 0.000 1.249 78 P CA -0.487 62.678 63.100 0.110 0.000 0.810 78 P CB 1.565 33.320 31.700 0.092 0.000 1.008 79 V N -0.729 119.216 119.914 0.052 0.000 3.046 79 V HA 0.478 4.598 4.120 0.000 0.000 0.316 79 V C -0.028 176.073 176.094 0.012 0.000 1.104 79 V CA -1.174 61.142 62.300 0.026 0.000 1.006 79 V CB 1.705 33.535 31.823 0.012 0.000 1.058 79 V HN 0.237 nan 8.190 nan 0.000 0.440 80 V N 3.579 123.489 119.914 -0.007 0.000 2.585 80 V HA 0.254 4.374 4.120 0.000 0.000 0.296 80 V C -1.964 174.107 176.094 -0.038 0.000 1.035 80 V CA -0.911 61.371 62.300 -0.029 0.000 1.084 80 V CB 1.083 32.882 31.823 -0.040 0.000 0.953 80 V HN 0.968 nan 8.190 nan 0.000 0.483 81 P HA 0.243 nan 4.420 nan 0.000 0.264 81 P C 0.766 178.063 177.300 -0.005 0.000 1.193 81 P CA 1.209 64.254 63.100 -0.092 0.000 0.763 81 P CB 0.570 32.048 31.700 -0.369 0.000 0.810 82 G N 1.624 110.551 108.800 0.210 0.000 2.213 82 G HA2 -0.204 3.756 3.960 0.000 0.000 0.226 82 G HA3 -0.204 3.756 3.960 0.000 0.000 0.226 82 G C 0.271 175.189 174.900 0.031 0.000 0.992 82 G CA 0.174 45.468 45.100 0.324 0.000 0.632 82 G HN 0.774 nan 8.290 nan 0.000 0.511 83 S N -0.375 115.326 115.700 0.002 0.000 2.610 83 S HA 0.736 5.206 4.470 0.000 0.000 0.273 83 S C -0.010 174.560 174.600 -0.051 0.000 1.274 83 S CA -0.211 57.958 58.200 -0.052 0.000 1.023 83 S CB 2.493 65.665 63.200 -0.047 0.000 0.962 83 S HN 1.092 nan 8.310 nan 0.000 0.523 84 V N 2.647 122.520 119.914 -0.067 0.000 2.370 84 V HA 0.408 4.528 4.120 0.000 0.000 0.283 84 V C -0.176 175.874 176.094 -0.074 0.000 1.023 84 V CA -0.681 61.572 62.300 -0.079 0.000 0.857 84 V CB 0.513 32.295 31.823 -0.067 0.000 0.985 84 V HN 0.822 nan 8.190 nan 0.000 0.443 85 I N 4.398 124.915 120.570 -0.088 0.000 2.331 85 I HA 0.382 4.552 4.170 0.000 0.000 0.292 85 I C 0.295 176.359 176.117 -0.088 0.000 0.998 85 I CA -0.582 60.669 61.300 -0.082 0.000 1.267 85 I CB 1.225 39.172 38.000 -0.089 0.000 1.386 85 I HN 0.512 nan 8.210 nan 0.000 0.476 86 K N 5.782 126.139 120.400 -0.072 0.000 2.316 86 K HA 0.441 4.761 4.320 0.000 0.000 0.289 86 K C -0.788 175.767 176.600 -0.075 0.000 1.070 86 K CA -0.351 55.895 56.287 -0.067 0.000 0.928 86 K CB 0.704 33.174 32.500 -0.049 0.000 1.039 86 K HN 0.667 nan 8.250 nan 0.000 0.480 87 C N 1.736 120.987 119.300 -0.082 0.000 3.327 87 C HA 0.669 5.129 4.460 0.000 0.000 0.366 87 C C -0.764 174.185 174.990 -0.067 0.000 2.438 87 C CA -1.308 57.656 59.018 -0.091 0.000 1.438 87 C CB 1.169 28.841 27.740 -0.114 0.000 2.876 87 C HN 0.945 nan 8.230 nan 0.000 0.483 88 R N 0.192 120.651 120.500 -0.067 0.000 2.626 88 R HA 0.747 5.087 4.340 0.000 0.000 0.274 88 R C -1.113 175.164 176.300 -0.039 0.000 1.031 88 R CA -0.283 55.791 56.100 -0.044 0.000 0.898 88 R CB 1.367 31.649 30.300 -0.030 0.000 1.222 88 R HN 0.935 nan 8.270 nan 0.000 0.455 89 A N 2.800 125.606 122.820 -0.023 0.000 2.340 89 A HA 0.511 4.831 4.320 0.000 0.000 0.268 89 A C 0.771 178.355 177.584 -0.001 0.000 1.100 89 A CA -0.707 51.325 52.037 -0.009 0.000 0.803 89 A CB -0.011 18.988 19.000 -0.001 0.000 1.043 89 A HN 0.966 nan 8.150 nan 0.000 0.488 90 I N -1.509 119.068 120.570 0.011 0.000 4.557 90 I HA 0.606 4.776 4.170 0.000 0.000 0.333 90 I C 0.472 176.611 176.117 0.037 0.000 1.332 90 I CA 0.216 61.525 61.300 0.015 0.000 1.240 90 I CB 0.456 38.458 38.000 0.004 0.000 1.312 90 I HN 0.801 nan 8.210 nan 0.000 0.457 91 G N 1.082 109.917 108.800 0.058 0.000 2.342 91 G HA2 0.497 4.457 3.960 0.000 0.000 0.297 91 G HA3 0.497 4.457 3.960 0.000 0.000 0.297 91 G C -1.809 173.159 174.900 0.112 0.000 1.313 91 G CA 0.027 45.189 45.100 0.103 0.000 0.830 91 G HN 0.624 nan 8.290 nan 0.000 0.506 92 V N -1.536 118.470 119.914 0.152 0.000 2.851 92 V HA 0.840 4.960 4.120 0.000 0.000 0.307 92 V C -1.597 174.549 176.094 0.087 0.000 1.129 92 V CA -1.000 61.357 62.300 0.094 0.000 0.932 92 V CB 1.594 33.438 31.823 0.036 0.000 1.024 92 V HN 1.369 nan 8.190 nan 0.000 0.426 93 L N 6.086 127.261 121.223 -0.079 0.000 2.295 93 L HA 0.794 5.135 4.340 0.000 0.000 0.285 93 L C -0.338 176.316 176.870 -0.359 0.000 1.035 93 L CA -0.300 54.291 54.840 -0.415 0.000 0.806 93 L CB 1.335 43.066 42.059 -0.546 0.000 1.214 93 L HN 0.896 nan 8.230 nan 0.000 0.426 94 M N 7.338 126.698 119.600 -0.400 0.000 2.311 94 M HA 0.665 5.145 4.480 0.000 0.000 0.325 94 M C -0.432 175.707 176.300 -0.268 0.000 1.061 94 M CA -0.115 55.028 55.300 -0.262 0.000 0.957 94 M CB 1.799 34.300 32.600 -0.166 0.000 1.646 94 M HN 0.694 nan 8.290 nan 0.000 0.434 95 M N -0.129 119.339 119.600 -0.220 0.000 2.924 95 M HA 0.703 5.183 4.480 0.000 0.000 0.271 95 M C -1.655 174.544 176.300 -0.167 0.000 1.280 95 M CA -1.021 54.163 55.300 -0.194 0.000 0.813 95 M CB 2.495 34.955 32.600 -0.234 0.000 1.658 95 M HN 0.386 nan 8.290 nan 0.000 0.467 96 E N 1.188 121.281 120.200 -0.179 0.000 2.308 96 E HA 0.452 4.802 4.350 0.000 0.000 0.275 96 E C -1.823 174.459 176.600 -0.530 0.000 0.890 96 E CA -0.425 55.828 56.400 -0.244 0.000 0.754 96 E CB 2.978 32.617 29.700 -0.103 0.000 1.207 96 E HN 0.780 nan 8.360 nan 0.000 0.426 97 D N 0.358 120.311 120.400 -0.745 0.000 2.808 97 D HA 0.073 4.713 4.640 0.000 0.000 0.249 97 D C 1.040 176.427 176.300 -1.522 0.000 1.151 97 D CA -0.426 52.744 54.000 -1.384 0.000 1.089 97 D CB 0.016 40.357 40.800 -0.765 0.000 1.295 97 D HN 0.343 nan 8.370 nan 0.000 0.631 98 E N 0.308 119.767 120.200 -1.236 0.000 2.107 98 E HA -0.095 4.256 4.350 0.000 0.000 0.191 98 E C 1.336 177.889 176.600 -0.079 0.000 0.982 98 E CA 1.118 57.398 56.400 -0.201 0.000 0.809 98 E CB -0.793 28.990 29.700 0.138 0.000 0.756 98 E HN 0.262 nan 8.360 nan 0.000 0.459 99 S N 0.587 116.184 115.700 -0.172 0.000 2.603 99 S HA 0.288 4.758 4.470 0.000 0.000 0.229 99 S C 1.000 175.552 174.600 -0.081 0.000 0.972 99 S CA 0.537 58.683 58.200 -0.091 0.000 0.935 99 S CB -0.035 63.109 63.200 -0.094 0.000 0.769 99 S HN 0.776 nan 8.310 nan 0.000 0.536 100 G N 0.947 109.680 108.800 -0.113 0.000 2.541 100 G HA2 -0.080 3.880 3.960 0.000 0.000 0.208 100 G HA3 -0.080 3.880 3.960 0.000 0.000 0.208 100 G C -1.085 173.744 174.900 -0.119 0.000 1.191 100 G CA -0.404 44.650 45.100 -0.077 0.000 1.217 100 G HN 0.441 nan 8.290 nan 0.000 0.566 101 L N 1.184 122.355 121.223 -0.087 0.000 2.325 101 L HA 0.893 5.233 4.340 0.000 0.000 0.278 101 L C -1.094 175.716 176.870 -0.100 0.000 1.023 101 L CA -0.360 54.426 54.840 -0.090 0.000 0.811 101 L CB 1.958 43.983 42.059 -0.057 0.000 1.249 101 L HN 0.769 nan 8.230 nan 0.000 0.431 102 D N 2.516 122.844 120.400 -0.120 0.000 2.855 102 D HA 0.401 5.042 4.640 0.000 0.000 0.241 102 D C -1.540 174.681 176.300 -0.133 0.000 1.277 102 D CA -0.195 53.735 54.000 -0.117 0.000 0.918 102 D CB 1.478 42.195 40.800 -0.139 0.000 1.462 102 D HN 0.687 nan 8.370 nan 0.000 0.559 103 E N 2.386 122.526 120.200 -0.099 0.000 2.222 103 E HA 0.499 4.850 4.350 0.000 0.000 0.267 103 E C -0.636 175.917 176.600 -0.077 0.000 0.884 103 E CA -0.922 55.415 56.400 -0.105 0.000 0.764 103 E CB 2.483 32.140 29.700 -0.071 0.000 1.169 103 E HN 0.148 nan 8.360 nan 0.000 0.413 104 K N 2.392 122.730 120.400 -0.103 0.000 2.345 104 K HA 0.438 4.758 4.320 0.000 0.000 0.255 104 K C -0.541 176.054 176.600 -0.009 0.000 0.934 104 K CA -0.680 55.584 56.287 -0.038 0.000 0.801 104 K CB 1.960 34.425 32.500 -0.058 0.000 1.137 104 K HN 0.384 nan 8.250 nan 0.000 0.424 105 I N 3.906 124.490 120.570 0.023 0.000 2.588 105 I HA 0.024 4.194 4.170 0.000 0.000 0.283 105 I C 0.099 176.252 176.117 0.060 0.000 1.119 105 I CA -0.135 61.186 61.300 0.034 0.000 1.419 105 I CB 0.382 38.393 38.000 0.018 0.000 1.394 105 I HN 0.293 nan 8.210 nan 0.000 0.562 106 I N 5.998 126.618 120.570 0.082 0.000 2.336 106 I HA 0.617 4.787 4.170 0.000 0.000 0.292 106 I C 0.292 176.436 176.117 0.045 0.000 0.991 106 I CA -0.208 61.152 61.300 0.099 0.000 1.227 106 I CB 0.862 38.965 38.000 0.172 0.000 1.366 106 I HN 0.615 nan 8.210 nan 0.000 0.466 107 A N 6.172 128.997 122.820 0.009 0.000 2.587 107 A HA 0.877 5.197 4.320 0.000 0.000 0.293 107 A C -0.877 176.638 177.584 -0.115 0.000 1.087 107 A CA -0.555 51.456 52.037 -0.043 0.000 0.692 107 A CB 2.249 21.218 19.000 -0.051 0.000 1.291 107 A HN 0.605 nan 8.150 nan 0.000 0.407 108 V N -1.960 117.851 119.914 -0.171 0.000 3.001 108 V HA 0.874 4.994 4.120 0.000 0.000 0.314 108 V C -3.131 172.755 176.094 -0.347 0.000 1.099 108 V CA -2.687 59.388 62.300 -0.374 0.000 0.989 108 V CB 1.618 33.215 31.823 -0.378 0.000 1.040 108 V HN 0.658 nan 8.190 nan 0.000 0.434 109 P HA 0.246 nan 4.420 nan 0.000 0.271 109 P C 0.038 177.259 177.300 -0.132 0.000 1.233 109 P CA 0.194 63.135 63.100 -0.265 0.000 0.789 109 P CB 0.156 31.697 31.700 -0.264 0.000 0.951 110 T N -3.054 111.463 114.554 -0.062 0.000 2.882 110 T HA 0.119 4.470 4.350 0.000 0.000 0.287 110 T C 1.392 176.112 174.700 0.033 0.000 1.014 110 T CA -0.026 62.067 62.100 -0.012 0.000 1.049 110 T CB 0.393 69.253 68.868 -0.014 0.000 1.001 110 T HN 0.345 nan 8.240 nan 0.000 0.525 111 S N 0.537 116.269 115.700 0.054 0.000 2.469 111 S HA -0.144 4.326 4.470 0.000 0.000 0.238 111 S C 1.857 176.496 174.600 0.066 0.000 0.998 111 S CA 1.152 59.401 58.200 0.081 0.000 0.957 111 S CB -0.603 62.640 63.200 0.072 0.000 0.764 111 S HN 0.819 nan 8.310 nan 0.000 0.514 112 K N 0.785 121.210 120.400 0.042 0.000 2.097 112 K HA 0.157 4.477 4.320 0.000 0.000 0.205 112 K C 1.914 178.538 176.600 0.039 0.000 1.050 112 K CA 1.307 57.614 56.287 0.033 0.000 0.938 112 K CB -0.275 32.236 32.500 0.018 0.000 0.718 112 K HN 0.444 nan 8.250 nan 0.000 0.442 113 L N -0.764 120.482 121.223 0.039 0.000 2.145 113 L HA 0.078 4.418 4.340 0.000 0.000 0.201 113 L C 0.230 177.155 176.870 0.091 0.000 1.075 113 L CA 0.632 55.497 54.840 0.043 0.000 0.773 113 L CB 0.026 42.092 42.059 0.011 0.000 0.936 113 L HN 0.192 nan 8.230 nan 0.000 0.451 114 D N -0.713 119.766 120.400 0.132 0.000 2.386 114 D HA 0.160 4.800 4.640 0.000 0.000 0.247 114 D C 0.286 176.742 176.300 0.260 0.000 1.336 114 D CA -0.211 53.935 54.000 0.243 0.000 0.976 114 D CB 2.063 43.114 40.800 0.417 0.000 1.257 114 D HN -0.045 nan 8.370 nan 0.000 0.570 115 I N 2.629 123.307 120.570 0.180 0.000 2.756 115 I HA -0.160 4.010 4.170 0.000 0.000 0.262 115 I C 2.077 178.293 176.117 0.165 0.000 1.225 115 I CA 1.432 62.819 61.300 0.145 0.000 1.472 115 I CB 0.248 38.303 38.000 0.093 0.000 1.094 115 I HN 0.454 nan 8.210 nan 0.000 0.454 116 T N -2.741 111.919 114.554 0.177 0.000 3.163 116 T HA -0.056 4.294 4.350 0.000 0.000 0.260 116 T C 1.098 175.795 174.700 -0.004 0.000 1.156 116 T CA 0.753 62.916 62.100 0.105 0.000 1.072 116 T CB -0.661 68.241 68.868 0.057 0.000 0.937 116 T HN 0.294 nan 8.240 nan 0.000 0.528 117 F N 0.615 120.626 119.950 0.102 0.000 2.653 117 F HA 0.383 4.910 4.527 0.000 0.000 0.304 117 F C 1.516 177.265 175.800 -0.086 0.000 1.092 117 F CA -0.842 57.124 58.000 -0.058 0.000 1.279 117 F CB 0.208 39.159 39.000 -0.082 0.000 1.044 117 F HN 0.113 nan 8.300 nan 0.000 0.564 118 D N -0.340 120.166 120.400 0.177 0.000 2.178 118 D HA -0.188 4.452 4.640 0.000 0.000 0.201 118 D C 1.875 178.245 176.300 0.116 0.000 0.980 118 D CA 1.401 55.485 54.000 0.140 0.000 0.842 118 D CB -0.075 40.808 40.800 0.140 0.000 0.948 118 D HN 0.541 nan 8.370 nan 0.000 0.472 119 H N -1.642 117.453 119.070 0.041 0.000 2.547 119 H HA 0.231 4.787 4.556 0.000 0.000 0.266 119 H C 0.148 175.494 175.328 0.031 0.000 0.988 119 H CA -0.103 55.958 56.048 0.023 0.000 1.147 119 H CB -0.157 29.604 29.762 -0.000 0.000 1.365 119 H HN 0.047 nan 8.280 nan 0.000 0.589 120 I N 2.086 122.476 120.570 -0.299 0.000 2.281 120 I HA 0.123 4.293 4.170 0.000 0.000 0.293 120 I C 0.443 176.531 176.117 -0.048 0.000 1.085 120 I CA 0.059 61.246 61.300 -0.188 0.000 1.257 120 I CB 1.273 39.172 38.000 -0.168 0.000 1.430 120 I HN 0.238 nan 8.210 nan 0.000 0.489 121 K N 3.372 123.756 120.400 -0.027 0.000 2.387 121 K HA 0.256 4.576 4.320 0.000 0.000 0.197 121 K C 0.205 176.801 176.600 -0.007 0.000 1.127 121 K CA 0.187 56.471 56.287 -0.006 0.000 0.950 121 K CB 0.688 33.192 32.500 0.007 0.000 1.017 121 K HN 0.388 nan 8.250 nan 0.000 0.519 122 E N 0.449 120.639 120.200 -0.016 0.000 2.359 122 E HA 0.131 4.482 4.350 0.000 0.000 0.266 122 E C 0.494 177.068 176.600 -0.044 0.000 0.920 122 E CA -0.601 55.787 56.400 -0.021 0.000 0.788 122 E CB 1.465 31.154 29.700 -0.018 0.000 1.279 122 E HN -0.175 nan 8.360 nan 0.000 0.438 123 L N 1.223 122.410 121.223 -0.060 0.000 2.129 123 L HA -0.186 4.154 4.340 0.000 0.000 0.212 123 L C 1.373 178.150 176.870 -0.156 0.000 1.087 123 L CA 1.730 56.493 54.840 -0.129 0.000 0.757 123 L CB -0.681 41.260 42.059 -0.198 0.000 0.896 123 L HN 0.488 nan 8.230 nan 0.000 0.434 124 D N -0.644 119.688 120.400 -0.114 0.000 2.350 124 D HA -0.117 4.523 4.640 0.000 0.000 0.216 124 D C 1.438 177.695 176.300 -0.071 0.000 0.968 124 D CA 0.623 54.561 54.000 -0.102 0.000 0.894 124 D CB 0.039 40.800 40.800 -0.066 0.000 0.909 124 D HN 0.367 nan 8.370 nan 0.000 0.520 125 D N -0.388 119.977 120.400 -0.059 0.000 2.348 125 D HA 0.033 4.673 4.640 0.000 0.000 0.211 125 D C 0.753 177.026 176.300 -0.044 0.000 0.998 125 D CA 0.049 54.028 54.000 -0.035 0.000 0.873 125 D CB 0.595 41.369 40.800 -0.044 0.000 0.925 125 D HN 0.235 nan 8.370 nan 0.000 0.524 126 L N 0.975 122.160 121.223 -0.063 0.000 2.371 126 L HA 0.129 4.469 4.340 0.000 0.000 0.272 126 L C 0.788 177.628 176.870 -0.049 0.000 1.124 126 L CA -0.755 54.054 54.840 -0.050 0.000 0.816 126 L CB 1.299 43.318 42.059 -0.066 0.000 1.129 126 L HN 0.055 nan 8.230 nan 0.000 0.448 127 C N 3.705 122.995 119.300 -0.018 0.000 2.334 127 C HA -0.064 4.396 4.460 0.000 0.000 0.395 127 C C 1.924 176.899 174.990 -0.024 0.000 1.507 127 C CA -0.432 58.581 59.018 -0.009 0.000 1.494 127 C CB -0.344 27.403 27.740 0.012 0.000 2.509 127 C HN 0.850 nan 8.230 nan 0.000 0.599 128 E N 3.738 123.922 120.200 -0.027 0.000 2.072 128 E HA -0.196 4.154 4.350 0.000 0.000 0.191 128 E C 1.803 178.403 176.600 0.000 0.000 0.985 128 E CA 1.362 57.742 56.400 -0.033 0.000 0.801 128 E CB -0.396 29.288 29.700 -0.027 0.000 0.750 128 E HN 0.926 nan 8.360 nan 0.000 0.452 129 M N 0.853 120.459 119.600 0.010 0.000 2.149 129 M HA -0.126 4.354 4.480 0.000 0.000 0.261 129 M C 2.078 178.403 176.300 0.042 0.000 1.064 129 M CA 0.909 56.223 55.300 0.024 0.000 1.102 129 M CB -0.395 32.214 32.600 0.015 0.000 1.369 129 M HN 0.153 nan 8.290 nan 0.000 0.408 130 L N -0.095 121.151 121.223 0.039 0.000 2.083 130 L HA -0.182 4.158 4.340 0.000 0.000 0.209 130 L C 1.976 178.910 176.870 0.106 0.000 1.083 130 L CA 1.946 56.823 54.840 0.062 0.000 0.752 130 L CB -0.670 41.420 42.059 0.052 0.000 0.899 130 L HN 0.288 nan 8.230 nan 0.000 0.433 131 K N -0.608 119.843 120.400 0.084 0.000 2.103 131 K HA -0.138 4.182 4.320 0.000 0.000 0.204 131 K C 2.107 178.892 176.600 0.309 0.000 1.052 131 K CA 1.391 57.770 56.287 0.154 0.000 0.945 131 K CB -0.043 32.386 32.500 -0.119 0.000 0.722 131 K HN 0.246 nan 8.250 nan 0.000 0.443 132 K N 0.625 121.148 120.400 0.205 0.000 2.057 132 K HA -0.149 4.171 4.320 0.000 0.000 0.207 132 K C 2.127 178.865 176.600 0.229 0.000 1.049 132 K CA 1.235 57.650 56.287 0.213 0.000 0.931 132 K CB -0.053 32.522 32.500 0.126 0.000 0.714 132 K HN 0.045 nan 8.250 nan 0.000 0.440 133 R N 1.031 121.637 120.500 0.176 0.000 2.073 133 R HA -0.084 4.257 4.340 0.000 0.000 0.234 133 R C 2.138 178.587 176.300 0.248 0.000 1.134 133 R CA 1.493 57.693 56.100 0.167 0.000 0.952 133 R CB -0.264 30.092 30.300 0.093 0.000 0.850 133 R HN 0.134 nan 8.270 nan 0.000 0.433 134 I N 0.425 121.152 120.570 0.262 0.000 2.264 134 I HA -0.275 3.895 4.170 0.000 0.000 0.248 134 I C 2.194 178.570 176.117 0.432 0.000 1.111 134 I CA 1.110 62.614 61.300 0.339 0.000 1.382 134 I CB -0.142 38.094 38.000 0.393 0.000 1.060 134 I HN 0.109 nan 8.210 nan 0.000 0.418 135 V N 0.103 120.245 119.914 0.380 0.000 2.379 135 V HA -0.276 3.844 4.120 0.000 0.000 0.245 135 V C 2.491 178.762 176.094 0.295 0.000 1.044 135 V CA 1.796 64.278 62.300 0.303 0.000 1.036 135 V CB -0.877 31.117 31.823 0.284 0.000 0.664 135 V HN 0.507 nan 8.190 nan 0.000 0.453 136 H N -0.817 118.391 119.070 0.229 0.000 2.387 136 H HA -0.224 4.332 4.556 0.000 0.000 0.299 136 H C 2.229 177.700 175.328 0.238 0.000 1.099 136 H CA 2.298 58.498 56.048 0.253 0.000 1.315 136 H CB -0.039 29.841 29.762 0.197 0.000 1.380 136 H HN 0.451 nan 8.280 nan 0.000 0.513 137 F N 0.605 120.584 119.950 0.049 0.000 2.098 137 F HA -0.131 4.396 4.527 0.000 0.000 0.294 137 F C 1.989 177.530 175.800 -0.432 0.000 1.107 137 F CA 1.143 58.997 58.000 -0.243 0.000 1.234 137 F CB -0.955 37.756 39.000 -0.481 0.000 1.002 137 F HN -0.009 nan 8.300 nan 0.000 0.472 138 F N 1.384 121.171 119.950 -0.272 0.000 2.126 138 F HA -0.162 4.365 4.527 0.000 0.000 0.299 138 F C 2.405 178.103 175.800 -0.169 0.000 1.096 138 F CA 1.894 59.696 58.000 -0.330 0.000 1.255 138 F CB -0.916 37.980 39.000 -0.175 0.000 0.997 138 F HN 0.081 nan 8.300 nan 0.000 0.479 139 E N -1.526 118.645 120.200 -0.048 0.000 2.409 139 E HA -0.146 4.204 4.350 0.000 0.000 0.198 139 E C 1.139 177.409 176.600 -0.550 0.000 1.024 139 E CA 0.817 57.059 56.400 -0.263 0.000 0.861 139 E CB -0.085 29.428 29.700 -0.312 0.000 0.788 139 E HN 0.567 nan 8.360 nan 0.000 0.521 140 H N -1.995 116.976 119.070 -0.165 0.000 3.643 140 H HA 0.003 4.559 4.556 0.000 0.000 0.256 140 H C 1.061 176.286 175.328 -0.171 0.000 1.107 140 H CA 0.166 56.102 56.048 -0.188 0.000 1.175 140 H CB 0.382 29.964 29.762 -0.300 0.000 1.519 140 H HN 0.256 nan 8.280 nan 0.000 0.565 141 Y N 1.209 121.249 120.300 -0.433 0.000 2.529 141 Y HA 0.279 4.829 4.550 0.000 0.000 0.290 141 Y C 1.057 176.768 175.900 -0.315 0.000 1.177 141 Y CA -0.186 57.625 58.100 -0.483 0.000 1.305 141 Y CB 0.003 37.804 38.460 -1.099 0.000 1.047 141 Y HN -0.159 nan 8.280 nan 0.000 0.522 142 K N 0.012 120.053 120.400 -0.597 0.000 2.387 142 K HA 0.064 4.384 4.320 0.000 0.000 0.203 142 K C 0.190 176.658 176.600 -0.220 0.000 1.030 142 K CA 0.268 56.251 56.287 -0.506 0.000 1.099 142 K CB 0.359 32.522 32.500 -0.562 0.000 0.863 142 K HN 0.200 nan 8.250 nan 0.000 0.529 143 D N 1.338 121.657 120.400 -0.134 0.000 2.265 143 D HA -0.113 4.527 4.640 0.000 0.000 0.208 143 D C 1.176 177.455 176.300 -0.035 0.000 0.977 143 D CA 1.020 54.995 54.000 -0.042 0.000 0.871 143 D CB 0.197 41.012 40.800 0.026 0.000 0.925 143 D HN 0.175 nan 8.370 nan 0.000 0.485 144 L N -0.173 121.018 121.223 -0.054 0.000 2.769 144 L HA 0.234 4.575 4.340 0.000 0.000 0.240 144 L C 0.313 177.160 176.870 -0.039 0.000 1.163 144 L CA -0.096 54.725 54.840 -0.032 0.000 0.962 144 L CB 0.489 42.537 42.059 -0.020 0.000 1.258 144 L HN -0.171 nan 8.230 nan 0.000 0.513 145 E N 2.206 122.369 120.200 -0.061 0.000 2.101 145 E HA 0.164 4.514 4.350 0.000 0.000 0.260 145 E C -0.271 176.309 176.600 -0.034 0.000 0.897 145 E CA -0.624 55.740 56.400 -0.059 0.000 0.744 145 E CB 0.761 30.395 29.700 -0.110 0.000 1.140 145 E HN 0.102 nan 8.360 nan 0.000 0.419 146 K N 2.554 122.944 120.400 -0.016 0.000 2.401 146 K HA 0.298 4.618 4.320 0.000 0.000 0.278 146 K C 0.712 177.321 176.600 0.016 0.000 1.018 146 K CA 0.285 56.572 56.287 -0.000 0.000 0.981 146 K CB 0.710 33.209 32.500 -0.002 0.000 0.933 146 K HN 0.598 nan 8.250 nan 0.000 0.477 147 G N 1.496 110.321 108.800 0.041 0.000 2.160 147 G HA2 -0.291 3.669 3.960 0.000 0.000 0.251 147 G HA3 -0.291 3.669 3.960 0.000 0.000 0.251 147 G C -0.561 174.435 174.900 0.161 0.000 1.008 147 G CA 0.523 45.677 45.100 0.089 0.000 0.724 147 G HN 0.596 nan 8.290 nan 0.000 0.514 148 K N -0.035 120.445 120.400 0.134 0.000 2.324 148 K HA 0.786 5.107 4.320 0.000 0.000 0.253 148 K C 0.044 176.757 176.600 0.189 0.000 0.932 148 K CA -0.701 55.637 56.287 0.085 0.000 0.799 148 K CB 1.591 34.044 32.500 -0.078 0.000 1.154 148 K HN 0.490 nan 8.250 nan 0.000 0.425 149 W N 0.441 121.675 121.300 -0.110 0.000 2.937 149 W HA 0.714 5.374 4.660 0.000 0.000 0.360 149 W C -1.904 174.560 176.519 -0.092 0.000 1.215 149 W CA -0.887 56.391 57.345 -0.112 0.000 1.183 149 W CB 0.304 29.710 29.460 -0.091 0.000 1.458 149 W HN 0.197 nan 8.180 nan 0.000 0.574 150 V N 1.965 121.866 119.914 -0.021 0.000 2.775 150 V HA 0.300 4.421 4.120 0.000 0.000 0.295 150 V C -0.639 175.469 176.094 0.022 0.000 1.226 150 V CA -1.047 61.149 62.300 -0.173 0.000 0.934 150 V CB 1.777 33.545 31.823 -0.090 0.000 1.056 150 V HN 0.496 nan 8.190 nan 0.000 0.436 151 K N 3.460 123.879 120.400 0.031 0.000 2.345 151 K HA 0.749 5.069 4.320 0.000 0.000 0.255 151 K C -1.015 175.568 176.600 -0.029 0.000 0.934 151 K CA -0.872 55.452 56.287 0.062 0.000 0.801 151 K CB 2.993 35.595 32.500 0.170 0.000 1.137 151 K HN 0.395 nan 8.250 nan 0.000 0.424 152 V N 2.600 122.483 119.914 -0.052 0.000 2.498 152 V HA 0.031 4.151 4.120 0.000 0.000 0.279 152 V C 0.994 177.028 176.094 -0.100 0.000 1.048 152 V CA 0.061 62.286 62.300 -0.125 0.000 0.967 152 V CB 1.191 32.919 31.823 -0.159 0.000 0.988 152 V HN 0.886 nan 8.190 nan 0.000 0.473 153 T N 2.946 117.419 114.554 -0.134 0.000 3.031 153 T HA 0.417 4.767 4.350 0.000 0.000 0.254 153 T C 0.777 175.428 174.700 -0.082 0.000 1.060 153 T CA 1.034 63.086 62.100 -0.080 0.000 1.135 153 T CB 0.301 69.123 68.868 -0.076 0.000 0.896 153 T HN 1.121 nan 8.240 nan 0.000 0.472 154 G N -0.321 108.364 108.800 -0.191 0.000 2.332 154 G HA2 0.271 4.232 3.960 0.000 0.000 0.265 154 G HA3 0.271 4.232 3.960 0.000 0.000 0.265 154 G C -2.220 172.457 174.900 -0.372 0.000 1.329 154 G CA -1.082 43.912 45.100 -0.176 0.000 0.949 154 G HN 0.222 nan 8.290 nan 0.000 0.476 155 W N 0.005 121.309 121.300 0.007 0.000 2.761 155 W HA 0.693 5.353 4.660 0.000 0.000 0.340 155 W C 0.447 176.967 176.519 0.002 0.000 1.072 155 W CA 0.003 57.350 57.345 0.004 0.000 1.215 155 W CB 2.294 31.761 29.460 0.011 0.000 1.420 155 W HN 0.941 nan 8.180 nan 0.000 0.519 156 G N 0.793 109.729 108.800 0.227 0.000 2.454 156 G HA2 0.526 4.486 3.960 0.000 0.000 0.329 156 G HA3 0.526 4.486 3.960 0.000 0.000 0.329 156 G C -1.000 173.984 174.900 0.140 0.000 1.177 156 G CA -0.690 44.494 45.100 0.141 0.000 0.951 156 G HN 0.491 nan 8.290 nan 0.000 0.485 157 D N -0.939 119.514 120.400 0.089 0.000 2.478 157 D HA 0.181 4.821 4.640 0.000 0.000 0.269 157 D C 1.447 177.777 176.300 0.050 0.000 1.232 157 D CA -0.733 53.305 54.000 0.064 0.000 1.059 157 D CB 1.190 42.016 40.800 0.043 0.000 1.104 157 D HN 0.380 nan 8.370 nan 0.000 0.566 158 K N -0.602 119.819 120.400 0.035 0.000 2.057 158 K HA -0.129 4.192 4.320 0.000 0.000 0.207 158 K C 1.738 178.351 176.600 0.021 0.000 1.049 158 K CA 1.187 57.490 56.287 0.026 0.000 0.931 158 K CB -0.239 32.271 32.500 0.017 0.000 0.714 158 K HN 0.361 nan 8.250 nan 0.000 0.440 159 V N 1.487 121.413 119.914 0.020 0.000 2.295 159 V HA -0.237 3.884 4.120 0.000 0.000 0.246 159 V C 2.265 178.369 176.094 0.017 0.000 1.049 159 V CA 1.944 64.254 62.300 0.016 0.000 1.024 159 V CB -0.556 31.276 31.823 0.015 0.000 0.648 159 V HN 0.337 nan 8.190 nan 0.000 0.447 160 K N 0.298 120.712 120.400 0.023 0.000 2.052 160 K HA -0.291 4.029 4.320 0.000 0.000 0.215 160 K C 2.281 178.893 176.600 0.020 0.000 1.053 160 K CA 2.029 58.330 56.287 0.023 0.000 0.934 160 K CB -0.609 31.912 32.500 0.034 0.000 0.717 160 K HN 0.495 nan 8.250 nan 0.000 0.450 161 A N 0.893 123.728 122.820 0.025 0.000 1.883 161 A HA -0.239 4.081 4.320 0.000 0.000 0.217 161 A C 1.913 179.504 177.584 0.011 0.000 1.186 161 A CA 1.963 54.012 52.037 0.020 0.000 0.624 161 A CB -0.491 18.524 19.000 0.026 0.000 0.822 161 A HN 0.371 nan 8.150 nan 0.000 0.444 162 E N -1.143 119.063 120.200 0.009 0.000 2.274 162 E HA -0.058 4.292 4.350 0.000 0.000 0.194 162 E C 1.906 178.508 176.600 0.003 0.000 0.996 162 E CA 1.222 57.624 56.400 0.004 0.000 0.840 162 E CB -0.085 29.617 29.700 0.003 0.000 0.772 162 E HN 0.607 nan 8.360 nan 0.000 0.491 163 T N 0.657 115.214 114.554 0.005 0.000 2.857 163 T HA -0.069 4.282 4.350 0.000 0.000 0.266 163 T C 1.532 176.233 174.700 0.002 0.000 1.048 163 T CA 0.476 62.578 62.100 0.004 0.000 1.139 163 T CB -0.013 68.858 68.868 0.006 0.000 0.874 163 T HN 0.013 nan 8.240 nan 0.000 0.455 164 L N 0.598 121.823 121.223 0.003 0.000 2.141 164 L HA 0.161 4.501 4.340 0.000 0.000 0.209 164 L C 2.096 178.966 176.870 -0.000 0.000 1.094 164 L CA 1.244 56.085 54.840 0.001 0.000 0.763 164 L CB -0.643 41.417 42.059 0.001 0.000 0.908 164 L HN 0.280 nan 8.230 nan 0.000 0.437 165 I N -1.081 119.489 120.570 -0.000 0.000 2.353 165 I HA -0.259 3.911 4.170 0.000 0.000 0.248 165 I C 2.436 178.551 176.117 -0.004 0.000 1.119 165 I CA 0.834 62.132 61.300 -0.003 0.000 1.417 165 I CB -0.116 37.880 38.000 -0.006 0.000 1.078 165 I HN 0.159 nan 8.210 nan 0.000 0.421 166 K N 1.388 121.786 120.400 -0.004 0.000 2.025 166 K HA -0.168 4.152 4.320 0.000 0.000 0.207 166 K C 1.869 178.467 176.600 -0.004 0.000 1.049 166 K CA 1.553 57.838 56.287 -0.004 0.000 0.933 166 K CB -0.121 32.377 32.500 -0.003 0.000 0.714 166 K HN 0.231 nan 8.250 nan 0.000 0.438 167 E N -0.610 119.588 120.200 -0.003 0.000 2.033 167 E HA -0.189 4.161 4.350 0.000 0.000 0.199 167 E C 2.033 178.631 176.600 -0.005 0.000 1.011 167 E CA 1.413 57.811 56.400 -0.004 0.000 0.815 167 E CB -0.462 29.236 29.700 -0.004 0.000 0.755 167 E HN 0.579 nan 8.360 nan 0.000 0.451 168 G N 1.001 109.799 108.800 -0.003 0.000 2.432 168 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 168 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 168 G C 1.565 176.463 174.900 -0.004 0.000 1.135 168 G CA 0.538 45.636 45.100 -0.002 0.000 0.767 168 G HN 0.116 nan 8.290 nan 0.000 0.550 169 I N 1.080 121.647 120.570 -0.005 0.000 2.142 169 I HA -0.133 4.037 4.170 0.000 0.000 0.240 169 I C 2.203 178.316 176.117 -0.008 0.000 1.078 169 I CA 1.403 62.699 61.300 -0.007 0.000 1.343 169 I CB -0.291 37.704 38.000 -0.009 0.000 1.046 169 I HN 0.080 nan 8.210 nan 0.000 0.405 170 D N 0.415 120.811 120.400 -0.007 0.000 2.144 170 D HA -0.093 4.547 4.640 0.000 0.000 0.200 170 D C 1.542 177.837 176.300 -0.008 0.000 0.978 170 D CA 0.648 54.644 54.000 -0.007 0.000 0.833 170 D CB -0.174 40.623 40.800 -0.006 0.000 0.961 170 D HN 0.245 nan 8.370 nan 0.000 0.470 171 R N 0.000 120.495 120.500 -0.008 0.000 2.786 171 R HA 0.000 4.340 4.340 0.000 0.000 0.208 171 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 171 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 171 R HN 0.000 nan 8.270 nan 0.000 0.535