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 3fc3_1_B DATA FIRST_RESID 2 DATA SEQUENCE LKNDDFVIAK NQLGNIVPNS VGVIRAVNGK SAMVLFIGLN ELKRVDFSEL DATA SEQUENCE EAIDIYRTGK GYDKKICNIC HILKNTDGFE INQTDAKGRK TTRPSCRECR DATA SEQUENCE KNIDGVKLSS TEKKKMDEIA PPKGSVFTCP ICEKRSIVGV TANLVHDHNH DATA SEQUENCE DTGWGREWIC DSCNTGLGRF KDNPKFLEKV IEYLKKYE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.793 176.870 -0.128 0.000 1.165 2 L CA 0.000 54.712 54.840 -0.214 0.000 0.813 2 L CB 0.000 41.901 42.059 -0.263 0.000 0.961 3 K N 1.287 121.637 120.400 -0.083 0.000 2.395 3 K HA 0.495 4.815 4.320 0.000 0.000 0.247 3 K C -0.829 175.731 176.600 -0.066 0.000 0.973 3 K CA -1.181 55.072 56.287 -0.056 0.000 0.828 3 K CB 1.614 34.086 32.500 -0.046 0.000 1.272 3 K HN 0.371 nan 8.250 nan 0.000 0.439 4 N N 2.465 121.132 118.700 -0.055 0.000 2.356 4 N HA -0.078 4.662 4.740 0.000 0.000 0.252 4 N C -0.391 175.054 175.510 -0.108 0.000 1.241 4 N CA 1.177 54.178 53.050 -0.081 0.000 0.861 4 N CB 0.174 38.626 38.487 -0.058 0.000 1.075 4 N HN 0.657 nan 8.380 nan 0.000 0.461 5 D N -1.185 119.108 120.400 -0.179 0.000 2.603 5 D HA -0.154 4.486 4.640 0.000 0.000 0.180 5 D C -0.653 175.443 176.300 -0.341 0.000 0.972 5 D CA 0.984 54.840 54.000 -0.240 0.000 1.022 5 D CB -0.978 39.756 40.800 -0.111 0.000 1.079 5 D HN 0.521 nan 8.370 nan 0.000 0.455 6 D N -0.516 119.733 120.400 -0.252 0.000 2.368 6 D HA 0.352 4.992 4.640 0.000 0.000 0.240 6 D C 0.379 176.443 176.300 -0.394 0.000 1.169 6 D CA 0.366 54.251 54.000 -0.191 0.000 0.906 6 D CB 0.228 40.971 40.800 -0.096 0.000 1.187 6 D HN -0.021 nan 8.370 nan 0.000 0.435 7 F N -0.078 119.823 119.950 -0.081 0.000 2.450 7 F HA 0.454 4.981 4.527 0.000 0.000 0.332 7 F C 0.469 176.230 175.800 -0.064 0.000 1.093 7 F CA -0.783 57.165 58.000 -0.087 0.000 1.003 7 F CB 1.516 40.454 39.000 -0.103 0.000 1.151 7 F HN 0.016 nan 8.300 nan 0.000 0.474 8 V N 1.078 121.060 119.914 0.113 0.000 3.130 8 V HA 0.740 4.860 4.120 0.000 0.000 0.310 8 V C -0.701 175.477 176.094 0.140 0.000 1.158 8 V CA -1.232 61.120 62.300 0.087 0.000 1.029 8 V CB 1.976 33.823 31.823 0.039 0.000 1.057 8 V HN 0.708 nan 8.190 nan 0.000 0.436 9 I N 0.006 120.665 120.570 0.148 0.000 2.648 9 I HA 0.951 5.121 4.170 0.000 0.000 0.304 9 I C 0.401 176.655 176.117 0.228 0.000 1.009 9 I CA -1.035 60.384 61.300 0.197 0.000 1.114 9 I CB 1.903 39.980 38.000 0.128 0.000 1.293 9 I HN 0.956 nan 8.210 nan 0.000 0.449 10 A N 4.492 127.476 122.820 0.272 0.000 2.492 10 A HA 0.238 4.558 4.320 0.000 0.000 0.254 10 A C 0.920 178.555 177.584 0.086 0.000 1.091 10 A CA -0.268 51.871 52.037 0.170 0.000 0.768 10 A CB 0.160 19.143 19.000 -0.028 0.000 1.028 10 A HN 0.928 nan 8.150 nan 0.000 0.498 11 K N 1.441 121.888 120.400 0.079 0.000 2.155 11 K HA -0.023 4.297 4.320 0.000 0.000 0.203 11 K C 0.238 176.853 176.600 0.026 0.000 1.052 11 K CA 0.929 57.247 56.287 0.051 0.000 0.948 11 K CB 0.016 32.548 32.500 0.054 0.000 0.728 11 K HN 0.769 nan 8.250 nan 0.000 0.448 12 N N 0.146 118.854 118.700 0.013 0.000 2.697 12 N HA 0.045 4.785 4.740 0.000 0.000 0.272 12 N C -1.210 174.278 175.510 -0.036 0.000 1.381 12 N CA -0.680 52.366 53.050 -0.007 0.000 0.797 12 N CB 1.315 39.802 38.487 0.000 0.000 1.523 12 N HN -0.161 nan 8.380 nan 0.000 0.518 13 Q N 0.951 120.726 119.800 -0.041 0.000 2.263 13 Q HA 0.174 4.514 4.340 0.000 0.000 0.289 13 Q C -1.080 174.878 176.000 -0.070 0.000 1.061 13 Q CA 0.751 56.516 55.803 -0.064 0.000 0.927 13 Q CB 0.030 28.739 28.738 -0.049 0.000 1.154 13 Q HN 0.405 nan 8.270 nan 0.000 0.378 14 L N 5.460 126.615 121.223 -0.114 0.000 2.384 14 L HA 0.486 4.826 4.340 0.000 0.000 0.261 14 L C 0.997 177.806 176.870 -0.102 0.000 1.024 14 L CA -0.257 54.522 54.840 -0.101 0.000 0.899 14 L CB 0.473 42.456 42.059 -0.127 0.000 1.243 14 L HN 1.008 nan 8.230 nan 0.000 0.449 15 G N 2.697 111.460 108.800 -0.062 0.000 2.634 15 G HA2 -0.401 3.559 3.960 0.000 0.000 0.318 15 G HA3 -0.401 3.559 3.960 0.000 0.000 0.318 15 G C 0.849 175.711 174.900 -0.064 0.000 1.207 15 G CA 0.659 45.728 45.100 -0.051 0.000 0.987 15 G HN 0.606 nan 8.290 nan 0.000 0.547 16 N N 1.095 119.756 118.700 -0.066 0.000 2.494 16 N HA 0.048 4.788 4.740 0.000 0.000 0.182 16 N C 0.927 176.374 175.510 -0.106 0.000 1.076 16 N CA 0.772 53.782 53.050 -0.067 0.000 0.908 16 N CB 0.024 38.484 38.487 -0.045 0.000 0.967 16 N HN 0.458 nan 8.380 nan 0.000 0.449 17 I N 2.698 123.162 120.570 -0.176 0.000 2.337 17 I HA 0.093 4.263 4.170 0.000 0.000 0.291 17 I C 0.763 176.743 176.117 -0.229 0.000 1.046 17 I CA -0.824 60.302 61.300 -0.291 0.000 1.324 17 I CB 0.352 37.971 38.000 -0.634 0.000 1.409 17 I HN -0.242 nan 8.210 nan 0.000 0.494 18 V N 6.397 126.214 119.914 -0.161 0.000 3.003 18 V HA 0.428 4.548 4.120 0.000 0.000 0.305 18 V C -2.321 173.712 176.094 -0.101 0.000 1.078 18 V CA -1.696 60.541 62.300 -0.105 0.000 1.083 18 V CB 0.086 31.870 31.823 -0.065 0.000 1.039 18 V HN 0.493 nan 8.190 nan 0.000 0.481 19 P HA 0.209 nan 4.420 nan 0.000 0.268 19 P C 0.043 177.339 177.300 -0.005 0.000 1.208 19 P CA 0.431 63.513 63.100 -0.030 0.000 0.777 19 P CB 0.062 31.754 31.700 -0.014 0.000 0.875 20 N N -2.161 116.556 118.700 0.028 0.000 2.909 20 N HA -0.140 4.600 4.740 0.000 0.000 0.242 20 N C -0.671 174.889 175.510 0.083 0.000 0.975 20 N CA 0.988 54.071 53.050 0.055 0.000 0.921 20 N CB -2.078 36.432 38.487 0.039 0.000 1.112 20 N HN 0.302 nan 8.380 nan 0.000 0.581 21 S N 0.681 116.426 115.700 0.075 0.000 2.533 21 S HA 0.287 4.757 4.470 0.000 0.000 0.282 21 S C 0.779 175.572 174.600 0.322 0.000 1.304 21 S CA -0.419 57.866 58.200 0.141 0.000 1.063 21 S CB 1.577 64.771 63.200 -0.010 0.000 0.881 21 S HN 0.122 nan 8.310 nan 0.000 0.493 22 V N 3.381 123.483 119.914 0.313 0.000 2.498 22 V HA 0.649 4.769 4.120 0.000 0.000 0.279 22 V C 0.880 177.158 176.094 0.306 0.000 1.048 22 V CA -0.179 62.300 62.300 0.297 0.000 0.967 22 V CB 1.110 33.072 31.823 0.232 0.000 0.988 22 V HN 0.967 nan 8.190 nan 0.000 0.473 23 G N 2.594 111.463 108.800 0.115 0.000 2.574 23 G HA2 0.601 4.561 3.960 0.000 0.000 0.299 23 G HA3 0.601 4.561 3.960 0.000 0.000 0.299 23 G C -1.548 173.224 174.900 -0.214 0.000 1.298 23 G CA -0.598 44.341 45.100 -0.268 0.000 0.952 23 G HN 0.630 nan 8.290 nan 0.000 0.477 24 V N 2.325 122.023 119.914 -0.360 0.000 2.483 24 V HA 0.493 4.613 4.120 0.000 0.000 0.295 24 V C -0.223 175.621 176.094 -0.416 0.000 1.035 24 V CA -1.086 60.861 62.300 -0.588 0.000 0.896 24 V CB 1.270 32.682 31.823 -0.684 0.000 0.986 24 V HN 0.551 nan 8.190 nan 0.000 0.447 25 I N 7.991 128.339 120.570 -0.370 0.000 2.517 25 I HA 0.360 4.530 4.170 0.000 0.000 0.285 25 I C 1.066 177.068 176.117 -0.192 0.000 1.106 25 I CA 0.304 61.469 61.300 -0.225 0.000 1.402 25 I CB 0.880 38.791 38.000 -0.148 0.000 1.399 25 I HN 0.693 nan 8.210 nan 0.000 0.535 26 R N 4.126 124.540 120.500 -0.144 0.000 2.316 26 R HA 0.486 4.826 4.340 0.000 0.000 0.201 26 R C 0.078 176.337 176.300 -0.068 0.000 0.888 26 R CA 0.102 56.136 56.100 -0.109 0.000 1.041 26 R CB 0.539 30.777 30.300 -0.103 0.000 1.115 26 R HN 0.687 nan 8.270 nan 0.000 0.559 27 A N 0.077 122.866 122.820 -0.051 0.000 2.604 27 A HA 0.658 4.978 4.320 0.000 0.000 0.295 27 A C -1.381 176.206 177.584 0.004 0.000 1.067 27 A CA -0.512 51.510 52.037 -0.025 0.000 0.683 27 A CB 1.829 20.813 19.000 -0.026 0.000 1.281 27 A HN -0.115 nan 8.150 nan 0.000 0.407 28 V N 2.658 122.590 119.914 0.030 0.000 2.709 28 V HA 0.579 4.699 4.120 0.000 0.000 0.308 28 V C -0.447 175.687 176.094 0.066 0.000 1.062 28 V CA -0.637 61.721 62.300 0.096 0.000 0.901 28 V CB 1.851 33.759 31.823 0.141 0.000 1.003 28 V HN 1.162 nan 8.190 nan 0.000 0.425 29 N N 2.832 121.559 118.700 0.045 0.000 3.100 29 N HA 0.442 5.182 4.740 0.000 0.000 0.344 29 N C 1.126 176.678 175.510 0.070 0.000 1.413 29 N CA 0.015 53.076 53.050 0.018 0.000 0.752 29 N CB 1.107 39.569 38.487 -0.043 0.000 1.519 29 N HN 0.522 nan 8.380 nan 0.000 0.620 30 G N -1.002 107.822 108.800 0.040 0.000 2.471 30 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 30 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 30 G C 0.955 175.944 174.900 0.149 0.000 1.125 30 G CA 1.105 46.270 45.100 0.110 0.000 0.775 30 G HN 0.766 nan 8.290 nan 0.000 0.548 31 K N -0.628 119.671 120.400 -0.168 0.000 2.554 31 K HA 0.167 4.487 4.320 0.000 0.000 0.211 31 K C 0.047 175.949 176.600 -1.163 0.000 1.226 31 K CA 0.434 56.492 56.287 -0.382 0.000 1.025 31 K CB 0.723 33.142 32.500 -0.136 0.000 1.021 31 K HN 0.303 nan 8.250 nan 0.000 0.600 32 S N -0.190 114.748 115.700 -1.269 0.000 2.618 32 S HA 0.832 5.302 4.470 0.000 0.000 0.277 32 S C -1.070 173.124 174.600 -0.678 0.000 1.138 32 S CA -0.749 56.842 58.200 -1.016 0.000 0.844 32 S CB 2.025 64.974 63.200 -0.419 0.000 1.127 32 S HN 0.263 nan 8.310 nan 0.000 0.474 33 A N 1.739 124.393 122.820 -0.278 0.000 2.374 33 A HA 0.784 5.104 4.320 0.000 0.000 0.317 33 A C -0.523 177.029 177.584 -0.054 0.000 1.094 33 A CA -0.918 51.106 52.037 -0.023 0.000 0.765 33 A CB 1.139 20.224 19.000 0.143 0.000 1.268 33 A HN 0.766 nan 8.150 nan 0.000 0.438 34 M N 2.332 121.904 119.600 -0.048 0.000 2.120 34 M HA 0.337 4.817 4.480 0.000 0.000 0.354 34 M C -0.776 175.464 176.300 -0.100 0.000 1.287 34 M CA -0.143 55.122 55.300 -0.057 0.000 1.103 34 M CB 0.440 33.011 32.600 -0.049 0.000 1.623 34 M HN 0.336 nan 8.290 nan 0.000 0.471 35 V N 5.299 125.128 119.914 -0.141 0.000 2.448 35 V HA 0.377 4.497 4.120 0.000 0.000 0.295 35 V C -0.453 175.432 176.094 -0.349 0.000 1.025 35 V CA -0.969 61.137 62.300 -0.324 0.000 0.859 35 V CB 2.095 33.593 31.823 -0.540 0.000 0.988 35 V HN 0.693 nan 8.190 nan 0.000 0.431 36 L N 5.913 126.940 121.223 -0.327 0.000 2.268 36 L HA 0.551 4.891 4.340 0.000 0.000 0.289 36 L C -0.714 175.985 176.870 -0.285 0.000 1.064 36 L CA 0.251 54.967 54.840 -0.207 0.000 0.824 36 L CB 0.034 42.014 42.059 -0.132 0.000 1.202 36 L HN 0.439 nan 8.230 nan 0.000 0.433 37 F N 5.912 125.859 119.950 -0.005 0.000 2.444 37 F HA 0.246 4.773 4.527 0.000 0.000 0.360 37 F C 1.352 177.152 175.800 0.000 0.000 1.106 37 F CA -0.022 57.985 58.000 0.012 0.000 1.170 37 F CB 0.516 39.528 39.000 0.020 0.000 1.113 37 F HN 0.510 nan 8.300 nan 0.000 0.521 38 I N 2.310 122.956 120.570 0.126 0.000 2.286 38 I HA -0.122 4.048 4.170 0.000 0.000 0.245 38 I C 2.478 178.602 176.117 0.012 0.000 1.104 38 I CA 1.256 62.537 61.300 -0.032 0.000 1.397 38 I CB -0.559 37.284 38.000 -0.261 0.000 1.072 38 I HN 0.816 nan 8.210 nan 0.000 0.417 39 G N 1.205 110.086 108.800 0.135 0.000 2.459 39 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 39 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 39 G C 1.587 176.552 174.900 0.107 0.000 1.183 39 G CA 0.639 45.839 45.100 0.168 0.000 0.776 39 G HN 0.296 nan 8.290 nan 0.000 0.552 40 L N -0.278 121.005 121.223 0.101 0.000 2.567 40 L HA 0.196 4.536 4.340 0.000 0.000 0.225 40 L C 1.058 177.971 176.870 0.071 0.000 1.119 40 L CA 0.166 55.050 54.840 0.073 0.000 0.871 40 L CB -0.185 41.906 42.059 0.052 0.000 1.036 40 L HN 0.275 nan 8.230 nan 0.000 0.459 41 N N 1.979 120.726 118.700 0.078 0.000 2.740 41 N HA -0.216 4.525 4.740 0.000 0.000 0.248 41 N C -0.370 175.181 175.510 0.068 0.000 1.062 41 N CA 0.628 53.712 53.050 0.057 0.000 0.704 41 N CB -0.788 37.723 38.487 0.040 0.000 0.968 41 N HN 0.459 nan 8.380 nan 0.000 0.547 42 E N 0.310 120.577 120.200 0.112 0.000 2.145 42 E HA 0.334 4.684 4.350 0.000 0.000 0.270 42 E C -0.458 176.230 176.600 0.147 0.000 0.906 42 E CA -0.850 55.619 56.400 0.114 0.000 0.761 42 E CB 1.606 31.370 29.700 0.107 0.000 1.116 42 E HN 0.259 nan 8.360 nan 0.000 0.408 43 L N 3.935 125.207 121.223 0.082 0.000 2.264 43 L HA 0.376 4.716 4.340 0.000 0.000 0.289 43 L C -0.893 176.019 176.870 0.070 0.000 1.044 43 L CA -0.081 54.789 54.840 0.050 0.000 0.807 43 L CB 0.247 42.310 42.059 0.006 0.000 1.192 43 L HN 0.377 nan 8.230 nan 0.000 0.425 44 K N 4.301 124.759 120.400 0.096 0.000 2.435 44 K HA 0.455 4.775 4.320 0.000 0.000 0.251 44 K C -1.113 175.523 176.600 0.060 0.000 0.954 44 K CA -0.953 55.397 56.287 0.105 0.000 0.820 44 K CB 2.427 35.049 32.500 0.203 0.000 1.292 44 K HN 0.441 nan 8.250 nan 0.000 0.436 45 R N 2.040 122.559 120.500 0.032 0.000 2.216 45 R HA 0.286 4.626 4.340 0.000 0.000 0.332 45 R C -1.164 175.143 176.300 0.012 0.000 1.056 45 R CA -0.283 55.815 56.100 -0.004 0.000 0.901 45 R CB 0.451 30.736 30.300 -0.025 0.000 1.039 45 R HN 0.313 nan 8.270 nan 0.000 0.456 46 V N 4.387 124.302 119.914 0.002 0.000 2.588 46 V HA 0.142 4.262 4.120 0.000 0.000 0.304 46 V C -0.021 176.042 176.094 -0.052 0.000 1.042 46 V CA -1.007 61.310 62.300 0.028 0.000 0.877 46 V CB 1.707 33.608 31.823 0.130 0.000 0.996 46 V HN 0.814 nan 8.190 nan 0.000 0.425 47 D N 2.262 122.629 120.400 -0.055 0.000 2.443 47 D HA 0.038 4.678 4.640 0.000 0.000 0.239 47 D C 0.603 176.904 176.300 0.001 0.000 1.136 47 D CA 0.025 53.959 54.000 -0.109 0.000 0.879 47 D CB 0.836 41.607 40.800 -0.048 0.000 1.195 47 D HN 0.378 nan 8.370 nan 0.000 0.443 48 F N 1.418 121.376 119.950 0.014 0.000 2.192 48 F HA -0.214 4.313 4.527 0.000 0.000 0.301 48 F C 2.792 178.603 175.800 0.019 0.000 1.079 48 F CA 1.091 59.098 58.000 0.012 0.000 1.303 48 F CB -1.160 37.843 39.000 0.005 0.000 1.024 48 F HN 0.380 nan 8.300 nan 0.000 0.494 49 S N -0.864 114.951 115.700 0.192 0.000 2.507 49 S HA -0.110 4.360 4.470 0.000 0.000 0.235 49 S C 1.366 176.021 174.600 0.092 0.000 0.988 49 S CA 0.990 59.260 58.200 0.118 0.000 0.944 49 S CB -0.336 62.912 63.200 0.079 0.000 0.762 49 S HN 0.410 nan 8.310 nan 0.000 0.526 50 E N 0.448 120.708 120.200 0.100 0.000 2.501 50 E HA 0.368 4.718 4.350 0.000 0.000 0.201 50 E C -0.293 176.378 176.600 0.118 0.000 1.016 50 E CA 0.000 56.453 56.400 0.088 0.000 0.920 50 E CB 0.436 30.180 29.700 0.074 0.000 1.023 50 E HN 0.568 nan 8.360 nan 0.000 0.474 51 L N 0.625 121.929 121.223 0.136 0.000 2.354 51 L HA 0.451 4.791 4.340 0.000 0.000 0.269 51 L C -0.188 176.742 176.870 0.100 0.000 1.005 51 L CA -0.663 54.262 54.840 0.141 0.000 0.819 51 L CB 2.391 44.548 42.059 0.163 0.000 1.311 51 L HN -0.157 nan 8.230 nan 0.000 0.423 52 E N 1.596 121.848 120.200 0.087 0.000 2.224 52 E HA 0.602 4.952 4.350 0.000 0.000 0.265 52 E C -0.863 175.766 176.600 0.049 0.000 0.878 52 E CA -0.753 55.681 56.400 0.057 0.000 0.759 52 E CB 1.993 31.724 29.700 0.051 0.000 1.164 52 E HN 0.692 nan 8.360 nan 0.000 0.414 53 A N 4.667 127.502 122.820 0.024 0.000 2.498 53 A HA 0.378 4.698 4.320 0.000 0.000 0.239 53 A C 0.129 177.729 177.584 0.026 0.000 1.068 53 A CA 0.048 52.097 52.037 0.021 0.000 0.766 53 A CB -0.228 18.770 19.000 -0.003 0.000 1.003 53 A HN 0.620 nan 8.150 nan 0.000 0.497 54 I N -1.208 119.385 120.570 0.038 0.000 2.689 54 I HA 0.551 4.721 4.170 0.000 0.000 0.299 54 I C -0.910 175.195 176.117 -0.021 0.000 1.059 54 I CA -0.987 60.316 61.300 0.006 0.000 1.055 54 I CB 2.305 40.305 38.000 -0.000 0.000 1.243 54 I HN 0.418 nan 8.210 nan 0.000 0.425 55 D N 5.230 125.590 120.400 -0.065 0.000 2.411 55 D HA 0.286 4.926 4.640 0.000 0.000 0.225 55 D C 1.167 177.326 176.300 -0.235 0.000 1.156 55 D CA -0.523 53.413 54.000 -0.105 0.000 0.874 55 D CB 0.977 41.742 40.800 -0.057 0.000 1.034 55 D HN 0.683 nan 8.370 nan 0.000 0.502 56 I N 0.949 121.281 120.570 -0.396 0.000 2.567 56 I HA -0.202 3.968 4.170 0.000 0.000 0.257 56 I C 0.778 176.570 176.117 -0.542 0.000 1.184 56 I CA 0.853 61.812 61.300 -0.568 0.000 1.451 56 I CB -0.439 37.019 38.000 -0.903 0.000 1.089 56 I HN 0.186 nan 8.210 nan 0.000 0.441 57 Y N 1.806 121.978 120.300 -0.215 0.000 2.583 57 Y HA 0.186 4.736 4.550 0.000 0.000 0.293 57 Y C 1.431 177.111 175.900 -0.367 0.000 1.157 57 Y CA 0.190 58.170 58.100 -0.200 0.000 1.315 57 Y CB -0.320 38.079 38.460 -0.102 0.000 1.021 57 Y HN 0.140 nan 8.280 nan 0.000 0.536 58 R N 0.595 120.819 120.500 -0.459 0.000 3.039 58 R HA 0.217 4.557 4.340 0.000 0.000 0.336 58 R C -0.132 175.452 176.300 -1.195 0.000 1.258 58 R CA 0.037 55.442 56.100 -1.157 0.000 1.125 58 R CB 0.056 30.044 30.300 -0.519 0.000 1.427 58 R HN 0.139 nan 8.270 nan 0.000 0.588 59 T N -3.669 110.384 114.554 -0.834 0.000 2.896 59 T HA 0.770 5.120 4.350 0.000 0.000 0.297 59 T C 0.552 175.165 174.700 -0.146 0.000 1.108 59 T CA -0.101 61.767 62.100 -0.386 0.000 1.004 59 T CB 2.588 71.300 68.868 -0.259 0.000 1.159 59 T HN 0.329 nan 8.240 nan 0.000 0.499 60 G N 1.481 110.251 108.800 -0.050 0.000 2.499 60 G HA2 -0.162 3.798 3.960 0.000 0.000 0.232 60 G HA3 -0.162 3.798 3.960 0.000 0.000 0.232 60 G C -0.316 174.638 174.900 0.089 0.000 1.251 60 G CA -0.103 44.969 45.100 -0.046 0.000 0.917 60 G HN 1.085 nan 8.290 nan 0.000 0.580 61 K N 1.573 121.995 120.400 0.036 0.000 2.472 61 K HA 0.398 4.718 4.320 0.000 0.000 0.280 61 K C 1.439 178.030 176.600 -0.015 0.000 1.028 61 K CA 1.485 57.773 56.287 0.002 0.000 1.045 61 K CB -0.372 32.115 32.500 -0.021 0.000 0.902 61 K HN 2.430 nan 8.250 nan 0.000 0.478 62 G N 2.730 111.456 108.800 -0.123 0.000 2.194 62 G HA2 -0.254 3.706 3.960 0.000 0.000 0.236 62 G HA3 -0.254 3.706 3.960 0.000 0.000 0.236 62 G C -0.707 173.883 174.900 -0.518 0.000 0.987 62 G CA 0.158 45.050 45.100 -0.347 0.000 0.635 62 G HN 0.590 nan 8.290 nan 0.000 0.520 63 Y N -0.265 120.012 120.300 -0.038 0.000 2.630 63 Y HA 0.636 5.186 4.550 0.000 0.000 0.337 63 Y C 0.643 176.525 175.900 -0.030 0.000 1.051 63 Y CA -0.887 57.194 58.100 -0.031 0.000 1.121 63 Y CB 1.191 39.630 38.460 -0.035 0.000 1.299 63 Y HN -0.083 nan 8.280 nan 0.000 0.498 64 D N 0.205 120.704 120.400 0.165 0.000 2.349 64 D HA 0.116 4.756 4.640 0.000 0.000 0.214 64 D C -0.332 176.017 176.300 0.081 0.000 1.063 64 D CA 0.690 54.744 54.000 0.089 0.000 0.847 64 D CB 0.431 41.273 40.800 0.069 0.000 0.933 64 D HN 0.413 nan 8.370 nan 0.000 0.513 65 K N 0.362 120.809 120.400 0.078 0.000 2.443 65 K HA 0.526 4.846 4.320 0.000 0.000 0.251 65 K C -0.483 176.108 176.600 -0.015 0.000 0.972 65 K CA -0.766 55.551 56.287 0.049 0.000 0.833 65 K CB 3.152 35.673 32.500 0.034 0.000 1.317 65 K HN -0.246 nan 8.250 nan 0.000 0.441 66 K N 2.186 122.566 120.400 -0.033 0.000 2.523 66 K HA 0.399 4.719 4.320 0.000 0.000 0.257 66 K C -1.368 175.187 176.600 -0.075 0.000 0.932 66 K CA -0.598 55.561 56.287 -0.213 0.000 0.812 66 K CB 1.389 33.482 32.500 -0.678 0.000 1.326 66 K HN 0.524 nan 8.250 nan 0.000 0.433 67 I N 3.448 123.945 120.570 -0.121 0.000 2.325 67 I HA 0.148 4.318 4.170 0.000 0.000 0.291 67 I C 0.452 176.537 176.117 -0.053 0.000 1.019 67 I CA -0.850 60.425 61.300 -0.042 0.000 1.302 67 I CB 1.101 39.048 38.000 -0.088 0.000 1.401 67 I HN 0.595 nan 8.210 nan 0.000 0.485 68 C N 7.412 126.778 119.300 0.108 0.000 2.637 68 C HA 0.060 4.520 4.460 0.000 0.000 0.418 68 C C 1.892 176.699 174.990 -0.305 0.000 1.319 68 C CA -0.484 58.608 59.018 0.124 0.000 1.949 68 C CB -0.217 27.588 27.740 0.109 0.000 2.639 68 C HN 0.951 nan 8.230 nan 0.000 0.594 69 N N 4.896 123.464 118.700 -0.220 0.000 2.515 69 N HA -0.081 4.659 4.740 0.000 0.000 0.185 69 N C 0.962 176.382 175.510 -0.150 0.000 1.109 69 N CA 1.015 53.874 53.050 -0.320 0.000 0.903 69 N CB -0.095 38.334 38.487 -0.096 0.000 0.969 69 N HN 0.694 nan 8.380 nan 0.000 0.450 70 I N 0.868 121.391 120.570 -0.078 0.000 3.578 70 I HA -0.022 4.148 4.170 0.000 0.000 0.238 70 I C 2.471 178.662 176.117 0.124 0.000 1.080 70 I CA 0.574 61.903 61.300 0.048 0.000 1.538 70 I CB -1.410 36.597 38.000 0.012 0.000 1.477 70 I HN 0.298 nan 8.210 nan 0.000 0.464 71 C N -0.366 118.965 119.300 0.052 0.000 2.456 71 C HA 0.046 4.506 4.460 0.000 0.000 0.279 71 C C 1.237 176.329 174.990 0.169 0.000 1.427 71 C CA -0.070 59.000 59.018 0.087 0.000 1.778 71 C CB -2.091 25.663 27.740 0.025 0.000 1.842 71 C HN 0.667 nan 8.230 nan 0.000 0.531 72 H N 0.219 119.328 119.070 0.066 0.000 2.626 72 H HA -0.134 4.422 4.556 0.000 0.000 0.317 72 H C -0.248 175.132 175.328 0.088 0.000 1.140 72 H CA 1.104 57.198 56.048 0.078 0.000 1.134 72 H CB -1.670 28.143 29.762 0.085 0.000 1.486 72 H HN 0.685 nan 8.280 nan 0.000 0.417 73 I N 0.634 121.268 120.570 0.107 0.000 2.441 73 I HA 0.151 4.321 4.170 0.000 0.000 0.295 73 I C 0.181 176.352 176.117 0.091 0.000 0.994 73 I CA -1.155 60.199 61.300 0.091 0.000 1.144 73 I CB 1.512 39.539 38.000 0.045 0.000 1.314 73 I HN 0.035 nan 8.210 nan 0.000 0.445 74 L N 7.898 129.172 121.223 0.085 0.000 2.369 74 L HA 0.290 4.630 4.340 0.000 0.000 0.279 74 L C -0.476 176.449 176.870 0.092 0.000 1.108 74 L CA 0.713 55.601 54.840 0.080 0.000 0.852 74 L CB -0.371 41.719 42.059 0.052 0.000 1.169 74 L HN 0.502 nan 8.230 nan 0.000 0.452 75 K N 3.540 124.036 120.400 0.160 0.000 2.400 75 K HA 0.444 4.764 4.320 0.000 0.000 0.246 75 K C -0.643 176.080 176.600 0.205 0.000 0.995 75 K CA -1.264 55.117 56.287 0.156 0.000 0.840 75 K CB 1.198 33.759 32.500 0.102 0.000 1.293 75 K HN 0.459 nan 8.250 nan 0.000 0.445 76 N N 0.946 119.730 118.700 0.140 0.000 2.395 76 N HA -0.040 4.700 4.740 0.000 0.000 0.246 76 N C 0.791 176.448 175.510 0.245 0.000 1.246 76 N CA 0.461 53.594 53.050 0.139 0.000 0.879 76 N CB 0.612 39.148 38.487 0.082 0.000 1.098 76 N HN 0.504 nan 8.380 nan 0.000 0.444 77 T N 0.378 115.039 114.554 0.178 0.000 2.737 77 T HA -0.214 4.136 4.350 0.000 0.000 0.269 77 T C 1.029 175.881 174.700 0.254 0.000 1.040 77 T CA 1.815 64.026 62.100 0.185 0.000 1.142 77 T CB -0.292 68.619 68.868 0.073 0.000 0.861 77 T HN 0.687 nan 8.240 nan 0.000 0.456 78 D N 0.922 121.413 120.400 0.152 0.000 2.371 78 D HA 0.041 4.681 4.640 0.000 0.000 0.221 78 D C 1.893 178.238 176.300 0.076 0.000 0.986 78 D CA 0.607 54.669 54.000 0.103 0.000 0.899 78 D CB -0.933 39.898 40.800 0.052 0.000 0.902 78 D HN 0.444 nan 8.370 nan 0.000 0.530 79 G N -1.212 107.637 108.800 0.083 0.000 2.848 79 G HA2 0.116 4.076 3.960 0.000 0.000 0.208 79 G HA3 0.116 4.076 3.960 0.000 0.000 0.208 79 G C -0.146 174.522 174.900 -0.387 0.000 1.152 79 G CA -0.178 44.831 45.100 -0.152 0.000 0.789 79 G HN 0.230 nan 8.290 nan 0.000 0.531 80 F N -0.831 119.106 119.950 -0.022 0.000 2.551 80 F HA 0.411 4.938 4.527 0.000 0.000 0.316 80 F C 0.119 175.906 175.800 -0.022 0.000 1.089 80 F CA -1.234 56.750 58.000 -0.026 0.000 0.915 80 F CB 2.034 41.017 39.000 -0.028 0.000 1.186 80 F HN -0.144 nan 8.300 nan 0.000 0.456 81 E N 2.970 123.254 120.200 0.140 0.000 2.289 81 E HA 0.333 4.683 4.350 0.000 0.000 0.278 81 E C -0.484 176.159 176.600 0.072 0.000 1.032 81 E CA -0.468 55.975 56.400 0.072 0.000 0.854 81 E CB 0.808 30.529 29.700 0.034 0.000 1.046 81 E HN 0.505 nan 8.360 nan 0.000 0.409 82 I N 4.705 125.304 120.570 0.048 0.000 2.683 82 I HA -0.092 4.078 4.170 0.000 0.000 0.286 82 I C 1.459 177.588 176.117 0.020 0.000 1.175 82 I CA 0.636 61.954 61.300 0.030 0.000 1.429 82 I CB 0.227 38.239 38.000 0.019 0.000 1.371 82 I HN 0.677 nan 8.210 nan 0.000 0.569 83 N N 3.480 122.188 118.700 0.014 0.000 2.272 83 N HA 0.081 4.821 4.740 0.000 0.000 0.228 83 N C 0.181 175.693 175.510 0.003 0.000 1.206 83 N CA 0.140 53.195 53.050 0.009 0.000 0.855 83 N CB 0.987 39.480 38.487 0.010 0.000 1.248 83 N HN 0.594 nan 8.380 nan 0.000 0.476 84 Q N -0.146 119.653 119.800 -0.001 0.000 0.000 84 Q HA 0.390 4.730 4.340 0.000 0.000 0.000 84 Q C -1.531 174.465 176.000 -0.007 0.000 0.000 84 Q CA -0.287 55.514 55.803 -0.004 0.000 0.000 84 Q CB 2.108 30.841 28.738 -0.007 0.000 0.000 84 Q HN 0.015 nan 8.270 nan 0.000 0.000 85 T N 1.293 115.842 114.554 -0.008 0.000 2.916 85 T HA 0.411 4.761 4.350 0.000 0.000 0.298 85 T C -0.917 173.776 174.700 -0.011 0.000 1.031 85 T CA -0.817 61.277 62.100 -0.010 0.000 0.993 85 T CB 1.284 70.147 68.868 -0.008 0.000 1.045 85 T HN 0.580 nan 8.240 nan 0.000 0.454 86 D N 1.330 121.722 120.400 -0.014 0.000 2.466 86 D HA 0.547 5.187 4.640 0.000 0.000 0.262 86 D C 1.452 177.744 176.300 -0.013 0.000 1.177 86 D CA -0.762 53.229 54.000 -0.014 0.000 1.035 86 D CB 0.361 41.150 40.800 -0.018 0.000 1.105 86 D HN 0.450 nan 8.370 nan 0.000 0.551 87 A N -0.446 122.367 122.820 -0.012 0.000 2.070 87 A HA -0.153 4.167 4.320 0.000 0.000 0.220 87 A C 1.631 179.207 177.584 -0.013 0.000 1.159 87 A CA 1.278 53.309 52.037 -0.011 0.000 0.656 87 A CB -0.582 18.412 19.000 -0.010 0.000 0.800 87 A HN 0.443 nan 8.150 nan 0.000 0.453 88 K N -1.266 119.125 120.400 -0.016 0.000 2.444 88 K HA 0.302 4.622 4.320 0.000 0.000 0.193 88 K C 1.091 177.679 176.600 -0.019 0.000 1.024 88 K CA 0.697 56.973 56.287 -0.019 0.000 1.077 88 K CB -0.021 32.465 32.500 -0.023 0.000 0.833 88 K HN 0.632 nan 8.250 nan 0.000 0.517 89 G N 1.199 109.989 108.800 -0.017 0.000 2.162 89 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 89 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 89 G C -0.197 174.691 174.900 -0.019 0.000 0.976 89 G CA 0.004 45.094 45.100 -0.016 0.000 0.655 89 G HN 0.291 nan 8.290 nan 0.000 0.533 90 R N 0.307 120.793 120.500 -0.023 0.000 2.410 90 R HA 0.458 4.798 4.340 0.000 0.000 0.288 90 R C 0.195 176.480 176.300 -0.024 0.000 1.051 90 R CA -0.574 55.509 56.100 -0.028 0.000 1.021 90 R CB 0.687 30.964 30.300 -0.037 0.000 1.032 90 R HN -0.024 nan 8.270 nan 0.000 0.481 91 K N 1.716 122.102 120.400 -0.023 0.000 2.218 91 K HA 0.200 4.520 4.320 0.000 0.000 0.276 91 K C -0.221 176.365 176.600 -0.023 0.000 1.022 91 K CA -0.020 56.257 56.287 -0.017 0.000 0.946 91 K CB 1.475 33.968 32.500 -0.011 0.000 1.000 91 K HN 0.517 nan 8.250 nan 0.000 0.468 92 T N 1.574 116.116 114.554 -0.019 0.000 2.807 92 T HA 0.328 4.678 4.350 0.000 0.000 0.279 92 T C 0.057 174.746 174.700 -0.017 0.000 0.993 92 T CA -0.770 61.314 62.100 -0.026 0.000 0.970 92 T CB 1.312 70.165 68.868 -0.025 0.000 0.950 92 T HN 0.603 nan 8.240 nan 0.000 0.441 93 T N 0.833 115.370 114.554 -0.028 0.000 2.944 93 T HA 0.578 4.928 4.350 0.000 0.000 0.284 93 T C 0.283 174.986 174.700 0.006 0.000 1.010 93 T CA -1.199 60.904 62.100 0.006 0.000 1.025 93 T CB 0.881 69.764 68.868 0.025 0.000 1.079 93 T HN 0.451 nan 8.240 nan 0.000 0.516 94 R N 1.816 122.355 120.500 0.064 0.000 2.734 94 R HA 0.162 4.502 4.340 0.000 0.000 0.266 94 R C -1.339 175.016 176.300 0.092 0.000 1.044 94 R CA -1.400 54.739 56.100 0.065 0.000 1.128 94 R CB 0.144 30.490 30.300 0.076 0.000 1.010 94 R HN 0.574 nan 8.270 nan 0.000 0.461 95 P HA -0.027 nan 4.420 nan 0.000 0.229 95 P C -0.440 176.953 177.300 0.155 0.000 1.160 95 P CA 0.846 63.956 63.100 0.016 0.000 0.777 95 P CB 0.470 32.154 31.700 -0.027 0.000 0.814 96 S N 0.423 116.225 115.700 0.169 0.000 2.489 96 S HA 0.345 4.815 4.470 0.000 0.000 0.291 96 S C 0.855 175.512 174.600 0.094 0.000 1.151 96 S CA -0.698 57.577 58.200 0.125 0.000 1.082 96 S CB 0.643 63.852 63.200 0.015 0.000 1.019 96 S HN 0.350 nan 8.310 nan 0.000 0.492 97 C N 3.009 122.198 119.300 -0.185 0.000 2.705 97 C HA 0.378 4.838 4.460 0.000 0.000 0.365 97 C C 1.962 176.753 174.990 -0.332 0.000 1.353 97 C CA -0.649 57.953 59.018 -0.694 0.000 2.339 97 C CB -0.472 26.749 27.740 -0.865 0.000 2.576 97 C HN 1.029 nan 8.230 nan 0.000 0.716 98 R N 0.355 120.656 120.500 -0.332 0.000 2.127 98 R HA -0.092 4.248 4.340 0.000 0.000 0.238 98 R C 2.168 178.381 176.300 -0.144 0.000 1.134 98 R CA 1.808 57.801 56.100 -0.179 0.000 0.975 98 R CB -0.177 30.033 30.300 -0.150 0.000 0.865 98 R HN 0.755 nan 8.270 nan 0.000 0.447 99 E N 0.281 120.383 120.200 -0.164 0.000 2.072 99 E HA -0.145 4.205 4.350 0.000 0.000 0.191 99 E C 2.122 178.663 176.600 -0.099 0.000 0.985 99 E CA 1.007 57.336 56.400 -0.118 0.000 0.801 99 E CB -0.425 29.206 29.700 -0.114 0.000 0.750 99 E HN 0.331 nan 8.360 nan 0.000 0.452 100 C N 1.121 120.355 119.300 -0.109 0.000 2.435 100 C HA 0.002 4.462 4.460 0.000 0.000 0.279 100 C C 2.447 177.391 174.990 -0.077 0.000 1.321 100 C CA 0.052 59.022 59.018 -0.080 0.000 1.752 100 C CB -0.670 27.029 27.740 -0.069 0.000 1.959 100 C HN 0.313 nan 8.230 nan 0.000 0.500 101 R N 1.462 121.912 120.500 -0.084 0.000 2.152 101 R HA -0.068 4.272 4.340 0.000 0.000 0.232 101 R C 2.010 178.260 176.300 -0.083 0.000 1.117 101 R CA 0.941 56.995 56.100 -0.076 0.000 0.981 101 R CB -0.462 29.798 30.300 -0.066 0.000 0.870 101 R HN 0.636 nan 8.270 nan 0.000 0.451 102 K N 0.477 120.829 120.400 -0.080 0.000 2.063 102 K HA -0.093 4.227 4.320 0.000 0.000 0.208 102 K C 1.700 178.247 176.600 -0.090 0.000 1.048 102 K CA 1.357 57.599 56.287 -0.076 0.000 0.928 102 K CB -0.102 32.360 32.500 -0.065 0.000 0.713 102 K HN 0.223 nan 8.250 nan 0.000 0.442 103 N N 0.860 119.508 118.700 -0.088 0.000 2.244 103 N HA -0.089 4.651 4.740 0.000 0.000 0.183 103 N C 1.893 177.307 175.510 -0.160 0.000 1.016 103 N CA 1.032 54.024 53.050 -0.096 0.000 0.866 103 N CB -0.046 38.403 38.487 -0.062 0.000 0.980 103 N HN 0.207 nan 8.380 nan 0.000 0.430 104 I N 1.300 121.775 120.570 -0.159 0.000 2.286 104 I HA -0.176 3.994 4.170 0.000 0.000 0.245 104 I C 1.546 177.455 176.117 -0.347 0.000 1.104 104 I CA 1.011 62.183 61.300 -0.212 0.000 1.397 104 I CB -0.099 37.826 38.000 -0.125 0.000 1.072 104 I HN -0.095 nan 8.210 nan 0.000 0.417 105 D N 0.777 121.043 120.400 -0.224 0.000 2.178 105 D HA -0.002 4.638 4.640 0.000 0.000 0.202 105 D C 1.507 177.682 176.300 -0.209 0.000 0.974 105 D CA 1.197 55.094 54.000 -0.172 0.000 0.841 105 D CB -0.420 40.335 40.800 -0.074 0.000 0.953 105 D HN 0.407 nan 8.370 nan 0.000 0.478 106 G N 0.304 108.968 108.800 -0.226 0.000 2.582 106 G HA2 -0.336 3.624 3.960 0.000 0.000 0.288 106 G HA3 -0.336 3.624 3.960 0.000 0.000 0.288 106 G C 0.050 174.950 174.900 -0.000 0.000 1.247 106 G CA 0.210 45.236 45.100 -0.123 0.000 0.972 106 G HN 0.240 nan 8.290 nan 0.000 0.557 107 V N 2.358 122.313 119.914 0.068 0.000 2.498 107 V HA 0.445 4.565 4.120 0.000 0.000 0.279 107 V C 1.016 177.204 176.094 0.157 0.000 1.048 107 V CA 0.381 62.720 62.300 0.064 0.000 0.967 107 V CB 1.124 32.954 31.823 0.013 0.000 0.988 107 V HN 0.998 nan 8.190 nan 0.000 0.473 108 K N 4.200 124.627 120.400 0.045 0.000 2.180 108 K HA 0.415 4.735 4.320 0.000 0.000 0.251 108 K C -0.285 176.178 176.600 -0.229 0.000 1.014 108 K CA -0.679 55.560 56.287 -0.079 0.000 0.913 108 K CB 0.488 32.926 32.500 -0.103 0.000 1.008 108 K HN 0.379 nan 8.250 nan 0.000 0.490 109 L N 2.307 123.147 121.223 -0.638 0.000 2.513 109 L HA 0.033 4.373 4.340 0.000 0.000 0.272 109 L C -0.152 176.609 176.870 -0.182 0.000 1.187 109 L CA 0.755 55.330 54.840 -0.442 0.000 0.895 109 L CB 0.361 42.099 42.059 -0.535 0.000 1.147 109 L HN 0.891 nan 8.230 nan 0.000 0.483 110 S N 2.784 118.455 115.700 -0.048 0.000 2.593 110 S HA 0.169 4.639 4.470 0.000 0.000 0.269 110 S C 1.238 175.822 174.600 -0.028 0.000 1.334 110 S CA 0.018 58.214 58.200 -0.006 0.000 1.015 110 S CB 1.096 64.344 63.200 0.080 0.000 0.912 110 S HN 0.759 nan 8.310 nan 0.000 0.541 111 S N 1.486 117.172 115.700 -0.024 0.000 2.365 111 S HA -0.148 4.322 4.470 0.000 0.000 0.225 111 S C 2.272 176.865 174.600 -0.011 0.000 1.039 111 S CA 1.907 60.091 58.200 -0.028 0.000 1.033 111 S CB -1.109 62.081 63.200 -0.016 0.000 0.887 111 S HN 1.026 nan 8.310 nan 0.000 0.447 112 T N 0.361 114.921 114.554 0.010 0.000 2.857 112 T HA 0.014 4.364 4.350 0.000 0.000 0.266 112 T C 1.570 176.282 174.700 0.020 0.000 1.048 112 T CA 0.869 62.979 62.100 0.016 0.000 1.139 112 T CB -0.258 68.621 68.868 0.019 0.000 0.874 112 T HN 0.184 nan 8.240 nan 0.000 0.455 113 E N 1.406 121.626 120.200 0.033 0.000 2.106 113 E HA -0.062 4.288 4.350 0.000 0.000 0.192 113 E C 2.150 178.763 176.600 0.022 0.000 0.984 113 E CA 0.944 57.369 56.400 0.043 0.000 0.806 113 E CB -0.255 29.508 29.700 0.106 0.000 0.750 113 E HN 0.641 nan 8.360 nan 0.000 0.458 114 K N 0.953 121.337 120.400 -0.027 0.000 2.057 114 K HA -0.133 4.187 4.320 0.000 0.000 0.207 114 K C 1.994 178.603 176.600 0.016 0.000 1.049 114 K CA 1.010 57.246 56.287 -0.085 0.000 0.931 114 K CB 0.196 32.586 32.500 -0.184 0.000 0.714 114 K HN -0.143 nan 8.250 nan 0.000 0.440 115 K N 1.003 121.420 120.400 0.027 0.000 2.057 115 K HA -0.124 4.196 4.320 0.000 0.000 0.206 115 K C 1.981 178.636 176.600 0.092 0.000 1.050 115 K CA 1.312 57.635 56.287 0.061 0.000 0.935 115 K CB -0.091 32.431 32.500 0.036 0.000 0.715 115 K HN 0.215 nan 8.250 nan 0.000 0.439 116 K N 0.395 120.841 120.400 0.077 0.000 2.063 116 K HA -0.050 4.270 4.320 0.000 0.000 0.208 116 K C 2.281 178.974 176.600 0.155 0.000 1.048 116 K CA 1.429 57.769 56.287 0.088 0.000 0.928 116 K CB -0.108 32.424 32.500 0.054 0.000 0.713 116 K HN 0.115 nan 8.250 nan 0.000 0.442 117 M N 0.655 120.373 119.600 0.196 0.000 2.200 117 M HA -0.141 4.339 4.480 0.000 0.000 0.265 117 M C 1.289 177.922 176.300 0.556 0.000 1.066 117 M CA 1.283 56.787 55.300 0.340 0.000 1.127 117 M CB -0.199 32.538 32.600 0.229 0.000 1.379 117 M HN 0.027 nan 8.290 nan 0.000 0.420 118 D N 0.637 121.304 120.400 0.444 0.000 2.218 118 D HA -0.127 4.513 4.640 0.000 0.000 0.204 118 D C 1.691 178.124 176.300 0.222 0.000 0.976 118 D CA 1.086 55.330 54.000 0.406 0.000 0.853 118 D CB -0.198 40.784 40.800 0.303 0.000 0.939 118 D HN 0.446 nan 8.370 nan 0.000 0.481 119 E N -0.038 120.267 120.200 0.175 0.000 2.265 119 E HA -0.092 4.258 4.350 0.000 0.000 0.196 119 E C 1.548 178.200 176.600 0.087 0.000 0.996 119 E CA 0.545 57.008 56.400 0.105 0.000 0.832 119 E CB 0.055 29.806 29.700 0.086 0.000 0.756 119 E HN 0.487 nan 8.360 nan 0.000 0.491 120 I N -3.287 117.364 120.570 0.136 0.000 3.707 120 I HA 0.408 4.578 4.170 0.000 0.000 0.330 120 I C 0.203 176.283 176.117 -0.063 0.000 1.572 120 I CA -0.767 60.580 61.300 0.078 0.000 1.104 120 I CB 0.666 38.747 38.000 0.134 0.000 1.240 120 I HN -0.250 nan 8.210 nan 0.000 0.475 121 A N 2.485 125.195 122.820 -0.183 0.000 2.488 121 A HA 0.518 4.838 4.320 0.000 0.000 0.249 121 A C -2.260 174.933 177.584 -0.651 0.000 1.083 121 A CA -0.911 50.640 52.037 -0.810 0.000 0.768 121 A CB -0.596 18.037 19.000 -0.612 0.000 1.017 121 A HN 0.260 nan 8.150 nan 0.000 0.496 122 P HA 0.253 nan 4.420 nan 0.000 0.267 122 P C -2.417 174.653 177.300 -0.382 0.000 1.209 122 P CA -0.616 62.226 63.100 -0.430 0.000 0.763 122 P CB -0.122 31.330 31.700 -0.413 0.000 0.816 123 P HA 0.043 nan 4.420 nan 0.000 0.266 123 P C 0.047 177.255 177.300 -0.155 0.000 1.195 123 P CA -0.044 62.958 63.100 -0.165 0.000 0.768 123 P CB 0.459 32.101 31.700 -0.097 0.000 0.838 124 K N 1.775 122.095 120.400 -0.132 0.000 2.489 124 K HA 0.154 4.474 4.320 0.000 0.000 0.278 124 K C 1.188 177.748 176.600 -0.066 0.000 1.000 124 K CA 1.130 57.357 56.287 -0.099 0.000 1.012 124 K CB -0.521 31.937 32.500 -0.070 0.000 0.903 124 K HN 0.799 nan 8.250 nan 0.000 0.485 125 G N 2.131 110.899 108.800 -0.052 0.000 2.162 125 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 125 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 125 G C 0.012 174.900 174.900 -0.021 0.000 0.976 125 G CA 0.575 45.657 45.100 -0.029 0.000 0.655 125 G HN 0.793 nan 8.290 nan 0.000 0.533 126 S N -1.084 114.599 115.700 -0.028 0.000 2.652 126 S HA 0.721 5.191 4.470 0.000 0.000 0.270 126 S C 0.221 174.842 174.600 0.035 0.000 1.243 126 S CA -0.326 57.872 58.200 -0.004 0.000 0.999 126 S CB 2.448 65.638 63.200 -0.016 0.000 0.973 126 S HN 0.947 nan 8.310 nan 0.000 0.544 127 V N 2.591 122.534 119.914 0.048 0.000 2.406 127 V HA 0.462 4.582 4.120 0.000 0.000 0.272 127 V C -0.533 175.636 176.094 0.125 0.000 1.043 127 V CA -0.366 61.978 62.300 0.073 0.000 0.915 127 V CB -0.107 31.738 31.823 0.036 0.000 0.988 127 V HN 0.779 nan 8.190 nan 0.000 0.466 128 F N 3.780 123.717 119.950 -0.021 0.000 2.546 128 F HA 0.716 5.243 4.527 -0.000 0.000 0.320 128 F C 0.085 175.885 175.800 -0.000 0.000 1.076 128 F CA -0.206 57.783 58.000 -0.019 0.000 0.928 128 F CB 2.304 41.288 39.000 -0.025 0.000 1.189 128 F HN 0.407 nan 8.300 nan 0.000 0.465 129 T N 4.588 118.675 114.554 -0.779 0.000 2.815 129 T HA 0.213 4.563 4.350 0.000 0.000 0.289 129 T C -0.994 173.138 174.700 -0.946 0.000 1.000 129 T CA -0.422 61.339 62.100 -0.564 0.000 0.958 129 T CB 0.723 69.406 68.868 -0.309 0.000 0.944 129 T HN 0.835 nan 8.240 nan 0.000 0.442 130 C N 7.073 126.099 119.300 -0.457 0.000 2.648 130 C HA 0.241 4.701 4.460 0.000 0.000 0.419 130 C C -0.570 174.351 174.990 -0.115 0.000 1.352 130 C CA -1.644 57.290 59.018 -0.141 0.000 1.816 130 C CB 0.074 27.916 27.740 0.171 0.000 2.598 130 C HN 0.665 nan 8.230 nan 0.000 0.598 131 P HA -0.049 nan 4.420 nan 0.000 0.230 131 P C 1.116 178.430 177.300 0.022 0.000 1.158 131 P CA 1.458 64.550 63.100 -0.014 0.000 0.769 131 P CB 0.145 31.868 31.700 0.038 0.000 0.807 132 I N 0.084 120.685 120.570 0.052 0.000 2.834 132 I HA -0.080 4.090 4.170 0.000 0.000 0.239 132 I C 2.665 178.810 176.117 0.046 0.000 1.073 132 I CA 0.943 62.276 61.300 0.056 0.000 1.459 132 I CB -0.821 37.226 38.000 0.078 0.000 1.288 132 I HN -0.007 nan 8.210 nan 0.000 0.455 133 C N 0.099 119.434 119.300 0.058 0.000 2.481 133 C HA 0.161 4.621 4.460 0.000 0.000 0.275 133 C C 1.211 176.219 174.990 0.030 0.000 1.419 133 C CA -0.273 58.776 59.018 0.051 0.000 1.773 133 C CB -1.184 26.597 27.740 0.068 0.000 1.862 133 C HN 0.686 nan 8.230 nan 0.000 0.530 134 E N -0.411 119.794 120.200 0.009 0.000 3.628 134 E HA -0.194 4.156 4.350 0.000 0.000 0.309 134 E C -0.403 176.188 176.600 -0.015 0.000 0.839 134 E CA 0.768 57.156 56.400 -0.019 0.000 1.123 134 E CB -1.338 28.355 29.700 -0.012 0.000 1.568 134 E HN 0.776 nan 8.360 nan 0.000 0.440 135 K N 1.308 121.715 120.400 0.012 0.000 2.249 135 K HA 0.346 4.666 4.320 0.000 0.000 0.280 135 K C 0.349 176.962 176.600 0.021 0.000 1.033 135 K CA -0.272 56.030 56.287 0.025 0.000 0.946 135 K CB 0.910 33.442 32.500 0.053 0.000 1.005 135 K HN 0.043 nan 8.250 nan 0.000 0.469 136 R N 1.025 121.536 120.500 0.018 0.000 2.490 136 R HA 0.219 4.559 4.340 0.000 0.000 0.278 136 R C -0.041 176.303 176.300 0.074 0.000 1.069 136 R CA -0.156 55.959 56.100 0.025 0.000 1.080 136 R CB 1.137 31.442 30.300 0.009 0.000 1.030 136 R HN 0.842 nan 8.270 nan 0.000 0.491 137 S N 1.168 116.939 115.700 0.118 0.000 2.615 137 S HA 0.493 4.963 4.470 0.000 0.000 0.269 137 S C -0.658 174.009 174.600 0.112 0.000 1.161 137 S CA -0.988 57.283 58.200 0.119 0.000 0.817 137 S CB 1.041 64.332 63.200 0.151 0.000 1.131 137 S HN 0.421 nan 8.310 nan 0.000 0.467 138 I N 1.925 122.536 120.570 0.069 0.000 2.312 138 I HA 0.317 4.487 4.170 0.000 0.000 0.290 138 I C -0.438 175.690 176.117 0.019 0.000 1.008 138 I CA -1.093 60.233 61.300 0.043 0.000 1.226 138 I CB 1.665 39.679 38.000 0.024 0.000 1.371 138 I HN 0.466 nan 8.210 nan 0.000 0.468 139 V N 6.729 126.639 119.914 -0.006 0.000 2.509 139 V HA 0.085 4.205 4.120 0.000 0.000 0.297 139 V C 1.363 177.418 176.094 -0.064 0.000 1.014 139 V CA 1.312 63.565 62.300 -0.079 0.000 1.127 139 V CB 0.097 31.823 31.823 -0.162 0.000 0.925 139 V HN 1.177 nan 8.190 nan 0.000 0.480 140 G N 3.598 112.365 108.800 -0.055 0.000 2.184 140 G HA2 -0.231 3.729 3.960 0.000 0.000 0.264 140 G HA3 -0.231 3.729 3.960 0.000 0.000 0.264 140 G C 0.390 175.282 174.900 -0.013 0.000 0.975 140 G CA 0.404 45.484 45.100 -0.033 0.000 0.642 140 G HN 0.696 nan 8.290 nan 0.000 0.536 141 V N -0.233 119.677 119.914 -0.006 0.000 3.029 141 V HA 0.192 4.312 4.120 0.000 0.000 0.230 141 V C 2.345 178.446 176.094 0.011 0.000 1.254 141 V CA 2.409 64.710 62.300 0.003 0.000 1.276 141 V CB 0.410 32.235 31.823 0.003 0.000 1.080 141 V HN 0.781 nan 8.190 nan 0.000 0.495 142 T N -2.202 112.364 114.554 0.019 0.000 3.054 142 T HA 0.688 5.038 4.350 0.000 0.000 0.255 142 T C 0.189 174.913 174.700 0.039 0.000 1.035 142 T CA 0.557 62.675 62.100 0.029 0.000 0.941 142 T CB 0.589 69.477 68.868 0.033 0.000 1.026 142 T HN 0.646 nan 8.240 nan 0.000 0.533 143 A N 1.032 123.873 122.820 0.035 0.000 2.577 143 A HA 0.661 4.981 4.320 0.000 0.000 0.297 143 A C -1.591 175.998 177.584 0.008 0.000 1.060 143 A CA -0.989 51.071 52.037 0.039 0.000 0.697 143 A CB 0.997 20.045 19.000 0.079 0.000 1.281 143 A HN 0.151 nan 8.150 nan 0.000 0.402 144 N N 1.116 119.822 118.700 0.011 0.000 2.438 144 N HA 0.636 5.376 4.740 0.000 0.000 0.282 144 N C -0.636 174.871 175.510 -0.004 0.000 1.037 144 N CA -0.146 52.903 53.050 -0.002 0.000 0.942 144 N CB 1.226 39.723 38.487 0.017 0.000 1.136 144 N HN 0.608 nan 8.380 nan 0.000 0.481 145 L N 0.847 122.052 121.223 -0.030 0.000 2.334 145 L HA 0.729 5.069 4.340 0.000 0.000 0.270 145 L C 0.217 177.171 176.870 0.140 0.000 1.018 145 L CA -1.216 53.627 54.840 0.005 0.000 0.811 145 L CB 1.493 43.458 42.059 -0.157 0.000 1.271 145 L HN 0.224 nan 8.230 nan 0.000 0.443 146 V N -2.462 117.530 119.914 0.130 0.000 3.049 146 V HA 0.415 4.535 4.120 0.000 0.000 0.309 146 V C -0.895 174.976 176.094 -0.371 0.000 1.148 146 V CA -0.964 61.332 62.300 -0.007 0.000 0.990 146 V CB 1.666 33.503 31.823 0.024 0.000 1.039 146 V HN 0.675 nan 8.190 nan 0.000 0.430 147 H N 1.811 120.540 119.070 -0.568 0.000 3.157 147 H HA 0.461 5.017 4.556 0.000 0.000 0.260 147 H C -0.264 174.893 175.328 -0.286 0.000 1.232 147 H CA 0.524 56.132 56.048 -0.733 0.000 1.488 147 H CB 0.099 29.529 29.762 -0.553 0.000 1.548 147 H HN 0.903 nan 8.280 nan 0.000 0.487 148 D N 2.557 122.884 120.400 -0.122 0.000 2.304 148 D HA 0.063 4.703 4.640 0.000 0.000 0.247 148 D C -0.162 176.191 176.300 0.089 0.000 1.089 148 D CA -0.273 53.736 54.000 0.015 0.000 0.910 148 D CB 0.564 41.364 40.800 0.000 0.000 1.199 148 D HN 0.714 nan 8.370 nan 0.000 0.426 149 H N 1.260 120.319 119.070 -0.018 0.000 3.016 149 H HA 0.310 4.866 4.556 0.000 0.000 0.362 149 H C -1.182 174.137 175.328 -0.016 0.000 1.233 149 H CA -1.014 55.034 56.048 0.001 0.000 1.124 149 H CB 0.792 30.558 29.762 0.008 0.000 1.850 149 H HN 0.349 nan 8.280 nan 0.000 0.549 150 N N 1.243 119.883 118.700 -0.101 0.000 2.430 150 N HA -0.053 4.687 4.740 0.000 0.000 0.265 150 N C 0.182 175.541 175.510 -0.252 0.000 1.100 150 N CA 0.006 52.912 53.050 -0.240 0.000 0.961 150 N CB 0.354 38.787 38.487 -0.091 0.000 1.075 150 N HN 0.791 nan 8.380 nan 0.000 0.478 151 H N 1.712 120.608 119.070 -0.290 0.000 2.539 151 H HA 0.261 4.817 4.556 0.000 0.000 0.269 151 H C 0.037 175.307 175.328 -0.096 0.000 0.980 151 H CA 0.025 55.974 56.048 -0.165 0.000 1.152 151 H CB 0.319 29.976 29.762 -0.174 0.000 1.407 151 H HN 0.453 nan 8.280 nan 0.000 0.564 152 D N 0.235 120.624 120.400 -0.018 0.000 2.240 152 D HA -0.072 4.568 4.640 0.000 0.000 0.206 152 D C 1.772 177.960 176.300 -0.188 0.000 0.963 152 D CA 1.941 55.913 54.000 -0.046 0.000 0.863 152 D CB 0.116 40.864 40.800 -0.086 0.000 0.973 152 D HN 0.629 nan 8.370 nan 0.000 0.501 153 T N -3.685 110.673 114.554 -0.326 0.000 3.000 153 T HA 0.343 4.693 4.350 0.000 0.000 0.248 153 T C 1.725 176.050 174.700 -0.625 0.000 1.034 153 T CA 0.847 62.518 62.100 -0.714 0.000 1.060 153 T CB 0.912 68.999 68.868 -1.301 0.000 0.983 153 T HN 0.157 nan 8.240 nan 0.000 0.482 154 G N 0.599 109.269 108.800 -0.217 0.000 2.157 154 G HA2 -0.171 3.789 3.960 0.000 0.000 0.248 154 G HA3 -0.171 3.789 3.960 0.000 0.000 0.248 154 G C -0.166 174.833 174.900 0.164 0.000 0.979 154 G CA -0.118 44.994 45.100 0.020 0.000 0.650 154 G HN 0.465 nan 8.290 nan 0.000 0.529 155 W N 0.767 122.124 121.300 0.096 0.000 2.303 155 W HA 0.679 5.339 4.660 0.000 0.000 0.334 155 W C 0.974 177.540 176.519 0.080 0.000 1.197 155 W CA -0.927 56.454 57.345 0.059 0.000 1.262 155 W CB 0.405 29.887 29.460 0.036 0.000 1.153 155 W HN 0.426 nan 8.180 nan 0.000 0.596 156 G N 1.968 110.937 108.800 0.281 0.000 2.527 156 G HA2 0.360 4.320 3.960 0.000 0.000 0.248 156 G HA3 0.360 4.320 3.960 0.000 0.000 0.248 156 G C 0.509 175.493 174.900 0.141 0.000 1.231 156 G CA -0.417 44.783 45.100 0.167 0.000 0.838 156 G HN 0.430 nan 8.290 nan 0.000 0.570 157 R N 0.339 120.892 120.500 0.088 0.000 1.805 157 R HA 0.358 4.698 4.340 0.000 0.000 0.126 157 R C -0.019 176.309 176.300 0.048 0.000 2.041 157 R CA -0.301 55.839 56.100 0.066 0.000 1.762 157 R CB 0.305 30.633 30.300 0.046 0.000 1.390 157 R HN 0.624 nan 8.270 nan 0.000 0.488 158 E N -0.488 119.735 120.200 0.038 0.000 2.392 158 E HA 0.191 4.541 4.350 0.000 0.000 0.269 158 E C -1.478 175.141 176.600 0.032 0.000 0.924 158 E CA -0.711 55.738 56.400 0.082 0.000 0.784 158 E CB 1.481 31.269 29.700 0.146 0.000 1.292 158 E HN 0.156 nan 8.360 nan 0.000 0.447 159 W N 2.997 124.352 121.300 0.092 0.000 2.368 159 W HA 0.258 4.918 4.660 0.000 0.000 0.316 159 W C 0.229 176.854 176.519 0.176 0.000 1.375 159 W CA 0.039 57.412 57.345 0.047 0.000 1.261 159 W CB 0.075 29.528 29.460 -0.011 0.000 1.298 159 W HN 0.301 nan 8.180 nan 0.000 0.539 160 I N 1.804 122.555 120.570 0.301 0.000 3.174 160 I HA 0.613 4.783 4.170 0.000 0.000 0.313 160 I C -0.007 176.236 176.117 0.210 0.000 1.155 160 I CA -1.543 59.943 61.300 0.310 0.000 0.977 160 I CB 1.255 39.371 38.000 0.193 0.000 1.248 160 I HN 0.360 nan 8.210 nan 0.000 0.453 161 C N 0.985 120.426 119.300 0.235 0.000 2.657 161 C HA 0.280 4.740 4.460 0.000 0.000 0.404 161 C C 1.560 176.611 174.990 0.101 0.000 1.291 161 C CA 0.303 59.411 59.018 0.150 0.000 2.218 161 C CB 0.530 28.377 27.740 0.178 0.000 2.687 161 C HN 1.054 nan 8.230 nan 0.000 0.634 162 D N 1.050 121.493 120.400 0.071 0.000 2.149 162 D HA -0.162 4.478 4.640 0.000 0.000 0.198 162 D C 2.217 178.549 176.300 0.054 0.000 0.990 162 D CA 1.949 55.983 54.000 0.056 0.000 0.839 162 D CB 0.120 40.947 40.800 0.045 0.000 0.948 162 D HN 0.759 nan 8.370 nan 0.000 0.460 163 S N -1.284 114.452 115.700 0.061 0.000 2.353 163 S HA -0.203 4.267 4.470 0.000 0.000 0.222 163 S C 2.223 176.861 174.600 0.064 0.000 1.035 163 S CA 1.520 59.754 58.200 0.057 0.000 1.025 163 S CB -0.832 62.405 63.200 0.062 0.000 0.902 163 S HN 0.558 nan 8.310 nan 0.000 0.440 164 C N 1.468 120.818 119.300 0.082 0.000 2.432 164 C HA -0.011 4.449 4.460 0.000 0.000 0.277 164 C C 2.685 177.721 174.990 0.076 0.000 1.249 164 C CA 1.240 60.311 59.018 0.089 0.000 1.725 164 C CB -2.007 25.797 27.740 0.105 0.000 2.028 164 C HN 0.807 nan 8.230 nan 0.000 0.477 165 N N 0.958 119.699 118.700 0.068 0.000 2.104 165 N HA -0.153 4.587 4.740 0.000 0.000 0.190 165 N C 1.699 177.229 175.510 0.032 0.000 1.024 165 N CA 2.622 55.702 53.050 0.051 0.000 0.853 165 N CB -0.281 38.235 38.487 0.048 0.000 1.008 165 N HN 0.657 nan 8.380 nan 0.000 0.424 166 T N -3.900 110.668 114.554 0.024 0.000 3.023 166 T HA 0.131 4.481 4.350 0.000 0.000 0.266 166 T C 1.954 176.631 174.700 -0.038 0.000 1.093 166 T CA 0.798 62.894 62.100 -0.006 0.000 1.129 166 T CB -0.639 68.226 68.868 -0.005 0.000 0.899 166 T HN 0.199 nan 8.240 nan 0.000 0.491 167 G N 1.920 110.717 108.800 -0.004 0.000 2.394 167 G HA2 0.004 3.964 3.960 0.000 0.000 0.214 167 G HA3 0.004 3.964 3.960 0.000 0.000 0.214 167 G C 1.470 176.378 174.900 0.014 0.000 1.176 167 G CA 0.474 45.572 45.100 -0.004 0.000 0.786 167 G HN 0.488 nan 8.290 nan 0.000 0.533 168 L N 0.909 122.178 121.223 0.076 0.000 2.013 168 L HA -0.110 4.230 4.340 0.000 0.000 0.212 168 L C 3.152 180.051 176.870 0.047 0.000 1.073 168 L CA 1.327 56.231 54.840 0.106 0.000 0.753 168 L CB -0.821 41.281 42.059 0.071 0.000 0.890 168 L HN 0.349 nan 8.230 nan 0.000 0.432 169 G N -0.375 108.415 108.800 -0.016 0.000 2.422 169 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 169 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 169 G C 1.701 176.514 174.900 -0.146 0.000 1.146 169 G CA 0.427 45.502 45.100 -0.042 0.000 0.769 169 G HN 0.313 nan 8.290 nan 0.000 0.547 170 R N -0.719 119.593 120.500 -0.312 0.000 2.159 170 R HA -0.026 4.314 4.340 0.000 0.000 0.237 170 R C 0.926 176.799 176.300 -0.712 0.000 1.131 170 R CA 0.880 56.630 56.100 -0.585 0.000 0.982 170 R CB -0.226 29.563 30.300 -0.851 0.000 0.868 170 R HN 0.429 nan 8.270 nan 0.000 0.453 171 F N 0.511 120.449 119.950 -0.021 0.000 2.750 171 F HA 0.285 4.812 4.527 0.000 0.000 0.297 171 F C 0.160 175.998 175.800 0.064 0.000 1.138 171 F CA -0.735 57.267 58.000 0.003 0.000 1.346 171 F CB 0.039 39.091 39.000 0.085 0.000 0.965 171 F HN -0.174 nan 8.300 nan 0.000 0.514 172 K N -0.472 119.979 120.400 0.085 0.000 3.130 172 K HA -0.295 4.025 4.320 0.000 0.000 0.282 172 K C -0.644 176.076 176.600 0.200 0.000 1.145 172 K CA 0.897 57.261 56.287 0.129 0.000 0.831 172 K CB -1.713 30.856 32.500 0.114 0.000 1.226 172 K HN 0.283 nan 8.250 nan 0.000 0.478 173 D N -0.242 120.252 120.400 0.157 0.000 2.811 173 D HA -0.188 4.452 4.640 0.000 0.000 0.231 173 D C -0.506 175.847 176.300 0.088 0.000 1.157 173 D CA 1.344 55.390 54.000 0.077 0.000 0.716 173 D CB -0.799 39.950 40.800 -0.085 0.000 1.077 173 D HN 0.473 nan 8.370 nan 0.000 0.428 174 N N -0.468 118.348 118.700 0.193 0.000 2.442 174 N HA 0.285 5.025 4.740 0.000 0.000 0.274 174 N C -2.001 173.581 175.510 0.121 0.000 1.002 174 N CA -2.067 51.086 53.050 0.172 0.000 0.910 174 N CB 1.850 40.522 38.487 0.309 0.000 1.244 174 N HN -0.271 nan 8.380 nan 0.000 0.492 175 P HA -0.164 nan 4.420 nan 0.000 0.218 175 P C 1.204 178.465 177.300 -0.066 0.000 1.146 175 P CA 1.117 64.214 63.100 -0.005 0.000 0.813 175 P CB 0.467 32.156 31.700 -0.019 0.000 0.778 176 K N -0.578 119.729 120.400 -0.155 0.000 2.044 176 K HA -0.179 4.141 4.320 0.000 0.000 0.210 176 K C 1.650 178.028 176.600 -0.370 0.000 1.049 176 K CA 1.671 57.758 56.287 -0.333 0.000 0.927 176 K CB -0.524 31.629 32.500 -0.577 0.000 0.713 176 K HN 0.031 nan 8.250 nan 0.000 0.443 177 F N 1.106 121.063 119.950 0.012 0.000 2.293 177 F HA 0.003 4.530 4.527 0.000 0.000 0.297 177 F C 2.003 177.721 175.800 -0.136 0.000 1.089 177 F CA 0.577 58.575 58.000 -0.004 0.000 1.377 177 F CB -0.298 38.769 39.000 0.112 0.000 1.051 177 F HN -0.042 nan 8.300 nan 0.000 0.511 178 L N -0.358 120.868 121.223 0.005 0.000 2.083 178 L HA -0.159 4.181 4.340 0.000 0.000 0.209 178 L C 2.443 179.247 176.870 -0.109 0.000 1.083 178 L CA 1.151 55.909 54.840 -0.136 0.000 0.752 178 L CB -0.583 41.444 42.059 -0.054 0.000 0.899 178 L HN 0.053 nan 8.230 nan 0.000 0.433 179 E N 0.479 120.636 120.200 -0.072 0.000 2.106 179 E HA -0.193 4.157 4.350 0.000 0.000 0.192 179 E C 2.147 178.725 176.600 -0.037 0.000 0.984 179 E CA 0.992 57.358 56.400 -0.055 0.000 0.806 179 E CB -0.059 29.605 29.700 -0.061 0.000 0.750 179 E HN 0.488 nan 8.360 nan 0.000 0.458 180 K N 0.536 120.915 120.400 -0.034 0.000 2.057 180 K HA -0.097 4.223 4.320 0.000 0.000 0.207 180 K C 2.262 178.878 176.600 0.026 0.000 1.049 180 K CA 1.064 57.361 56.287 0.017 0.000 0.931 180 K CB -0.123 32.417 32.500 0.067 0.000 0.714 180 K HN -0.037 nan 8.250 nan 0.000 0.440 181 V N 1.859 121.729 119.914 -0.074 0.000 2.295 181 V HA -0.257 3.863 4.120 0.000 0.000 0.246 181 V C 2.204 178.323 176.094 0.041 0.000 1.049 181 V CA 1.656 63.901 62.300 -0.093 0.000 1.024 181 V CB -0.404 31.204 31.823 -0.358 0.000 0.648 181 V HN 0.267 nan 8.190 nan 0.000 0.447 182 I N -0.345 120.223 120.570 -0.005 0.000 2.163 182 I HA -0.200 3.970 4.170 0.000 0.000 0.243 182 I C 2.680 178.825 176.117 0.047 0.000 1.085 182 I CA 1.372 62.683 61.300 0.018 0.000 1.347 182 I CB -0.405 37.590 38.000 -0.008 0.000 1.044 182 I HN 0.288 nan 8.210 nan 0.000 0.408 183 E N 0.104 120.333 120.200 0.049 0.000 2.077 183 E HA -0.256 4.094 4.350 0.000 0.000 0.193 183 E C 1.965 178.612 176.600 0.079 0.000 0.989 183 E CA 1.349 57.775 56.400 0.044 0.000 0.800 183 E CB -0.560 29.161 29.700 0.036 0.000 0.746 183 E HN 0.563 nan 8.360 nan 0.000 0.452 184 Y N 1.305 121.618 120.300 0.022 0.000 2.145 184 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 184 Y C 2.203 178.189 175.900 0.143 0.000 1.145 184 Y CA 1.559 59.714 58.100 0.091 0.000 1.148 184 Y CB -0.321 38.205 38.460 0.110 0.000 0.981 184 Y HN -0.057 nan 8.280 nan 0.000 0.507 185 L N 0.131 121.476 121.223 0.203 0.000 2.046 185 L HA -0.225 4.115 4.340 0.000 0.000 0.208 185 L C 2.450 179.332 176.870 0.019 0.000 1.077 185 L CA 1.662 56.567 54.840 0.109 0.000 0.747 185 L CB -0.549 41.591 42.059 0.134 0.000 0.896 185 L HN 0.138 nan 8.230 nan 0.000 0.432 186 K N 0.230 120.628 120.400 -0.004 0.000 2.147 186 K HA -0.224 4.096 4.320 0.000 0.000 0.205 186 K C 2.128 178.655 176.600 -0.122 0.000 1.049 186 K CA 1.131 57.392 56.287 -0.043 0.000 0.936 186 K CB -0.106 32.374 32.500 -0.033 0.000 0.722 186 K HN 0.186 nan 8.250 nan 0.000 0.446 187 K N 0.247 120.512 120.400 -0.225 0.000 2.152 187 K HA -0.172 4.148 4.320 0.000 0.000 0.206 187 K C 0.729 176.957 176.600 -0.621 0.000 1.048 187 K CA 1.469 57.474 56.287 -0.470 0.000 0.933 187 K CB 0.074 32.171 32.500 -0.671 0.000 0.721 187 K HN 0.159 nan 8.250 nan 0.000 0.447 188 Y N 0.748 120.957 120.300 -0.152 0.000 2.531 188 Y HA 0.268 4.818 4.550 0.000 0.000 0.249 188 Y C 0.316 176.165 175.900 -0.084 0.000 1.168 188 Y CA -0.705 57.314 58.100 -0.135 0.000 1.226 188 Y CB 0.162 38.498 38.460 -0.207 0.000 1.177 188 Y HN 0.076 nan 8.280 nan 0.000 0.527 189 E N 0.000 120.212 120.200 0.019 0.000 2.725 189 E HA 0.000 4.350 4.350 0.000 0.000 0.291 189 E CA 0.000 56.409 56.400 0.015 0.000 0.976 189 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 189 E HN 0.000 nan 8.360 nan 0.000 0.440