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 3g4o_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPVYPDQLRL FSLGQGVcGD KYRPVNREEA QSVKSNIVGM MGQWQISGLA DATA SEQUENCE NGWVIMGPGY NGEIKPGTAS NTWcYPTNPV TGEIPTLSAL DIPDGDEVDV DATA SEQUENCE QWRLVHDSAN FIKPTSYLAH YLGYAWVGGN NSQYVGEDMD VTRDGDGWVI DATA SEQUENCE RGNNDGGcDG YRcGDKTAIK VSNFAYNLDP DSFKHGDVTQ SDRQLVKTVV DATA SEQUENCE GWAVNDSDTP QSGYDVTLRY DTATNWSKTN TYGLSEKVTT KNKFKWPLVG DATA SEQUENCE ETELSIEIAA NQSWASQNGG STTTSLSQSV RPTVPARSKI PVKIELYKAD DATA SEQUENCE ISYPYEFKAD VSYDLTLSGF LRWGGNAWYT HPDNRPNWNH TFVIGPYKDK DATA SEQUENCE ASSIRYQWDK RYIPGEVKWW DWNWTIQQNG LSTMQNNLAR VLRPVRAGIT DATA SEQUENCE GDFSAESQFA GNIEIGAPVP LXXXXXXXXX XXXXXXXXXX XXXIPLDAQE DATA SEQUENCE LSGLGFNNVS L 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.504 176.600 -0.160 0.000 1.382 2 E CA 0.000 56.344 56.400 -0.092 0.000 0.976 2 E CB 0.000 29.661 29.700 -0.066 0.000 0.812 3 P HA 0.144 nan 4.420 nan 0.000 0.276 3 P C 0.294 177.315 177.300 -0.465 0.000 1.235 3 P CA -0.365 62.548 63.100 -0.311 0.000 0.772 3 P CB 1.093 32.607 31.700 -0.310 0.000 0.871 4 V N 1.827 121.488 119.914 -0.422 0.000 2.715 4 V HA 0.175 3.909 4.120 -0.643 0.000 0.299 4 V C -0.492 175.388 176.094 -0.356 0.000 1.054 4 V CA -0.514 61.484 62.300 -0.504 0.000 1.077 4 V CB -0.472 30.928 31.823 -0.705 0.000 0.972 4 V HN 0.320 nan 8.190 nan 0.000 0.484 5 Y N 5.043 125.434 120.300 0.152 0.000 2.341 5 Y HA 0.421 4.586 4.550 -0.642 0.000 0.340 5 Y C -1.522 174.482 175.900 0.173 0.000 0.997 5 Y CA -2.212 55.981 58.100 0.155 0.000 1.149 5 Y CB 1.297 39.867 38.460 0.184 0.000 1.171 5 Y HN 0.488 nan 8.280 nan 0.000 0.494 6 P HA -0.166 nan 4.420 nan 0.000 0.217 6 P C 0.842 178.220 177.300 0.130 0.000 1.150 6 P CA 1.642 64.794 63.100 0.086 0.000 0.832 6 P CB 0.240 31.942 31.700 0.004 0.000 0.787 7 D N -0.798 119.690 120.400 0.147 0.000 2.378 7 D HA -0.170 4.084 4.640 -0.643 0.000 0.222 7 D C 1.475 177.853 176.300 0.131 0.000 0.980 7 D CA 0.994 55.056 54.000 0.103 0.000 0.907 7 D CB -0.978 39.857 40.800 0.058 0.000 0.899 7 D HN 0.271 nan 8.370 nan 0.000 0.527 8 Q N -0.422 119.506 119.800 0.214 0.000 2.282 8 Q HA 0.256 4.210 4.340 -0.643 0.000 0.206 8 Q C 0.347 176.514 176.000 0.277 0.000 0.878 8 Q CA -0.331 55.578 55.803 0.177 0.000 0.944 8 Q CB 0.777 29.543 28.738 0.047 0.000 1.100 8 Q HN 0.323 nan 8.270 nan 0.000 0.509 9 L N 1.464 122.898 121.223 0.352 0.000 2.485 9 L HA 0.096 4.050 4.340 -0.643 0.000 0.275 9 L C 0.107 177.205 176.870 0.379 0.000 1.207 9 L CA 0.431 55.510 54.840 0.398 0.000 0.855 9 L CB 0.258 42.403 42.059 0.143 0.000 1.114 9 L HN -0.033 nan 8.230 nan 0.000 0.485 10 R N 2.639 123.391 120.500 0.419 0.000 2.548 10 R HA 0.423 4.377 4.340 -0.643 0.000 0.280 10 R C -1.445 174.804 176.300 -0.085 0.000 1.061 10 R CA -0.568 55.579 56.100 0.079 0.000 0.915 10 R CB 1.307 31.407 30.300 -0.333 0.000 1.210 10 R HN 0.406 nan 8.270 nan 0.000 0.442 11 L N 5.299 126.253 121.223 -0.449 0.000 2.292 11 L HA 0.533 4.487 4.340 -0.643 0.000 0.284 11 L C -1.303 175.123 176.870 -0.740 0.000 1.065 11 L CA 0.140 54.498 54.840 -0.803 0.000 0.806 11 L CB 0.464 41.760 42.059 -1.272 0.000 1.175 11 L HN 0.624 nan 8.230 nan 0.000 0.431 12 F N 1.750 121.514 119.950 -0.310 0.000 2.546 12 F HA 0.349 4.489 4.527 -0.644 0.000 0.320 12 F C 0.439 176.133 175.800 -0.176 0.000 1.076 12 F CA -0.581 57.293 58.000 -0.209 0.000 0.928 12 F CB 2.233 41.138 39.000 -0.157 0.000 1.189 12 F HN 0.487 nan 8.300 nan 0.000 0.465 13 S N 2.710 118.447 115.700 0.062 0.000 2.150 13 S HA 0.552 4.636 4.470 -0.643 0.000 0.171 13 S C -0.540 174.080 174.600 0.033 0.000 1.620 13 S CA -0.507 57.698 58.200 0.009 0.000 1.190 13 S CB -0.285 62.895 63.200 -0.033 0.000 1.102 13 S HN 0.655 nan 8.310 nan 0.000 0.464 14 L N 1.621 122.866 121.223 0.037 0.000 3.358 14 L HA 0.568 4.522 4.340 -0.643 0.000 0.301 14 L C 0.919 177.791 176.870 0.004 0.000 1.276 14 L CA -0.191 54.660 54.840 0.019 0.000 1.028 14 L CB 0.103 42.166 42.059 0.007 0.000 1.421 14 L HN 0.905 nan 8.230 nan 0.000 0.604 15 G N 0.052 108.856 108.800 0.006 0.000 2.655 15 G HA2 -0.165 3.409 3.960 -0.643 0.000 0.680 15 G HA3 -0.165 3.409 3.960 -0.643 0.000 0.680 15 G C -0.726 174.178 174.900 0.007 0.000 1.302 15 G CA -0.909 44.193 45.100 0.003 0.000 0.872 15 G HN 0.002 nan 8.290 nan 0.000 0.540 16 Q N 0.591 120.396 119.800 0.007 0.000 2.269 16 Q HA 0.352 4.306 4.340 -0.643 0.000 0.300 16 Q C 1.705 177.716 176.000 0.019 0.000 1.070 16 Q CA 1.800 57.612 55.803 0.014 0.000 0.957 16 Q CB 0.193 28.936 28.738 0.009 0.000 1.131 16 Q HN 2.403 nan 8.270 nan 0.000 0.377 17 G N 2.610 111.431 108.800 0.034 0.000 2.309 17 G HA2 -0.267 3.307 3.960 -0.643 0.000 0.286 17 G HA3 -0.267 3.307 3.960 -0.643 0.000 0.286 17 G C 0.145 175.059 174.900 0.023 0.000 1.002 17 G CA 0.536 45.662 45.100 0.043 0.000 0.786 17 G HN 0.426 nan 8.290 nan 0.000 0.511 18 V N -0.103 119.814 119.914 0.005 0.000 2.407 18 V HA 0.523 4.257 4.120 -0.643 0.000 0.278 18 V C 0.801 176.845 176.094 -0.083 0.000 1.037 18 V CA -0.763 61.518 62.300 -0.032 0.000 0.900 18 V CB 1.378 33.182 31.823 -0.032 0.000 0.983 18 V HN 0.380 nan 8.190 nan 0.000 0.459 19 c N 3.222 121.723 118.600 -0.166 0.000 2.595 19 c HA 0.804 4.988 4.570 -0.643 0.000 0.338 19 c C 1.121 174.804 174.090 -0.678 0.000 1.219 19 c CA -0.723 55.357 56.329 -0.414 0.000 1.811 19 c CB 1.540 43.933 42.510 -0.195 0.000 2.313 19 c HN 1.054 nan 8.230 nan 0.000 0.499 20 G N 0.700 108.530 108.800 -1.616 0.000 2.544 20 G HA2 0.343 3.917 3.960 -0.643 0.000 0.242 20 G HA3 0.343 3.917 3.960 -0.643 0.000 0.242 20 G C -0.421 174.299 174.900 -0.299 0.000 1.247 20 G CA 0.195 44.691 45.100 -1.006 0.000 0.840 20 G HN 0.855 nan 8.290 nan 0.000 0.578 21 D N 0.242 120.585 120.400 -0.094 0.000 2.571 21 D HA -0.013 4.241 4.640 -0.643 0.000 0.231 21 D C 0.974 177.315 176.300 0.067 0.000 1.133 21 D CA 0.619 54.617 54.000 -0.005 0.000 0.862 21 D CB 0.417 41.225 40.800 0.013 0.000 1.179 21 D HN 0.405 nan 8.370 nan 0.000 0.474 22 K N 0.930 121.328 120.400 -0.004 0.000 3.547 22 K HA -0.255 3.679 4.320 -0.643 0.000 0.309 22 K C -0.778 175.701 176.600 -0.202 0.000 1.324 22 K CA 0.946 57.179 56.287 -0.090 0.000 0.988 22 K CB -2.310 30.120 32.500 -0.116 0.000 1.261 22 K HN 0.549 nan 8.250 nan 0.000 0.444 23 Y N 0.545 120.808 120.300 -0.062 0.000 2.509 23 Y HA 0.547 4.711 4.550 -0.644 0.000 0.341 23 Y C 0.973 176.859 175.900 -0.023 0.000 1.038 23 Y CA -0.922 57.166 58.100 -0.019 0.000 1.089 23 Y CB 1.384 39.839 38.460 -0.007 0.000 1.241 23 Y HN -0.002 nan 8.280 nan 0.000 0.468 24 R N 1.845 122.474 120.500 0.216 0.000 2.837 24 R HA 0.635 4.589 4.340 -0.643 0.000 0.271 24 R C -3.651 172.782 176.300 0.222 0.000 0.993 24 R CA -2.597 53.597 56.100 0.156 0.000 0.931 24 R CB 1.252 31.615 30.300 0.105 0.000 1.206 24 R HN 0.287 nan 8.270 nan 0.000 0.474 25 P HA 0.133 nan 4.420 nan 0.000 0.276 25 P C -0.403 177.007 177.300 0.184 0.000 1.230 25 P CA -0.511 62.703 63.100 0.191 0.000 0.776 25 P CB 0.763 32.547 31.700 0.139 0.000 0.888 26 V N 3.713 123.756 119.914 0.215 0.000 2.572 26 V HA 0.042 3.776 4.120 -0.643 0.000 0.291 26 V C 0.983 177.118 176.094 0.068 0.000 1.039 26 V CA -0.017 62.357 62.300 0.123 0.000 1.055 26 V CB -0.298 31.598 31.823 0.122 0.000 0.969 26 V HN 0.682 nan 8.190 nan 0.000 0.482 27 N N 4.606 123.302 118.700 -0.007 0.000 2.434 27 N HA 0.202 4.557 4.740 -0.643 0.000 0.266 27 N C 1.033 176.465 175.510 -0.130 0.000 1.223 27 N CA -0.628 52.392 53.050 -0.051 0.000 0.972 27 N CB 0.501 38.947 38.487 -0.069 0.000 1.207 27 N HN 0.523 nan 8.380 nan 0.000 0.525 28 R N -0.140 120.210 120.500 -0.250 0.000 2.105 28 R HA -0.195 3.759 4.340 -0.643 0.000 0.239 28 R C 0.720 176.833 176.300 -0.311 0.000 1.135 28 R CA 1.721 57.582 56.100 -0.398 0.000 0.967 28 R CB -0.142 29.596 30.300 -0.936 0.000 0.861 28 R HN 0.704 nan 8.270 nan 0.000 0.442 29 E N 0.558 120.597 120.200 -0.269 0.000 2.072 29 E HA -0.137 3.827 4.350 -0.643 0.000 0.190 29 E C 1.889 178.379 176.600 -0.183 0.000 0.982 29 E CA 1.657 57.930 56.400 -0.212 0.000 0.803 29 E CB -0.023 29.570 29.700 -0.179 0.000 0.755 29 E HN 0.496 nan 8.360 nan 0.000 0.453 30 E N 0.448 120.538 120.200 -0.182 0.000 2.077 30 E HA -0.149 3.815 4.350 -0.643 0.000 0.193 30 E C 2.048 178.530 176.600 -0.197 0.000 0.989 30 E CA 0.987 57.267 56.400 -0.201 0.000 0.800 30 E CB -0.188 29.376 29.700 -0.227 0.000 0.746 30 E HN 0.268 nan 8.360 nan 0.000 0.452 31 A N 1.187 123.902 122.820 -0.175 0.000 1.940 31 A HA -0.300 3.634 4.320 -0.643 0.000 0.219 31 A C 2.173 179.665 177.584 -0.154 0.000 1.176 31 A CA 1.898 53.836 52.037 -0.164 0.000 0.631 31 A CB -0.501 18.428 19.000 -0.117 0.000 0.814 31 A HN 0.158 nan 8.150 nan 0.000 0.446 32 Q N 0.950 120.661 119.800 -0.149 0.000 2.079 32 Q HA -0.137 3.817 4.340 -0.643 0.000 0.200 32 Q C 2.154 178.081 176.000 -0.121 0.000 0.974 32 Q CA 2.595 58.322 55.803 -0.127 0.000 0.840 32 Q CB -0.619 28.039 28.738 -0.132 0.000 0.898 32 Q HN 0.713 nan 8.270 nan 0.000 0.430 33 S N -0.888 114.730 115.700 -0.136 0.000 2.419 33 S HA -0.110 3.974 4.470 -0.643 0.000 0.235 33 S C 1.298 175.821 174.600 -0.128 0.000 1.019 33 S CA 1.022 59.145 58.200 -0.129 0.000 0.982 33 S CB -0.405 62.708 63.200 -0.145 0.000 0.789 33 S HN 0.504 nan 8.310 nan 0.000 0.490 34 V N -2.332 117.494 119.914 -0.146 0.000 2.909 34 V HA 0.487 4.221 4.120 -0.643 0.000 0.362 34 V C 1.263 177.267 176.094 -0.150 0.000 1.356 34 V CA -0.505 61.709 62.300 -0.143 0.000 1.195 34 V CB -0.150 31.576 31.823 -0.160 0.000 1.256 34 V HN 0.274 nan 8.190 nan 0.000 0.567 35 K N 1.766 122.089 120.400 -0.128 0.000 2.034 35 K HA -0.224 3.710 4.320 -0.643 0.000 0.214 35 K C 2.182 178.718 176.600 -0.107 0.000 1.051 35 K CA 2.714 58.932 56.287 -0.114 0.000 0.931 35 K CB -0.264 32.188 32.500 -0.080 0.000 0.715 35 K HN 0.712 nan 8.250 nan 0.000 0.446 36 S N 1.343 116.991 115.700 -0.088 0.000 2.383 36 S HA -0.144 3.940 4.470 -0.643 0.000 0.229 36 S C 1.544 176.090 174.600 -0.090 0.000 1.030 36 S CA 1.529 59.684 58.200 -0.075 0.000 1.002 36 S CB -0.529 62.634 63.200 -0.062 0.000 0.829 36 S HN 0.396 nan 8.310 nan 0.000 0.467 37 N N 1.642 120.275 118.700 -0.112 0.000 2.171 37 N HA 0.093 4.447 4.740 -0.643 0.000 0.184 37 N C 1.788 177.180 175.510 -0.196 0.000 1.021 37 N CA 1.070 54.044 53.050 -0.126 0.000 0.854 37 N CB -0.317 38.100 38.487 -0.117 0.000 0.994 37 N HN 0.398 nan 8.380 nan 0.000 0.426 38 I N 1.111 121.510 120.570 -0.285 0.000 2.202 38 I HA -0.177 3.607 4.170 -0.643 0.000 0.242 38 I C 2.130 178.101 176.117 -0.243 0.000 1.091 38 I CA 0.869 61.877 61.300 -0.485 0.000 1.368 38 I CB -0.297 37.339 38.000 -0.606 0.000 1.058 38 I HN -0.116 nan 8.210 nan 0.000 0.410 39 V N 1.127 120.967 119.914 -0.124 0.000 2.490 39 V HA -0.169 3.565 4.120 -0.643 0.000 0.250 39 V C 2.390 178.477 176.094 -0.011 0.000 1.061 39 V CA 1.909 64.194 62.300 -0.025 0.000 1.064 39 V CB -1.262 30.546 31.823 -0.024 0.000 0.670 39 V HN 0.580 nan 8.190 nan 0.000 0.461 40 G N -0.980 107.796 108.800 -0.040 0.000 2.776 40 G HA2 -0.057 3.517 3.960 -0.643 0.000 0.209 40 G HA3 -0.057 3.517 3.960 -0.643 0.000 0.209 40 G C 1.169 176.074 174.900 0.008 0.000 1.145 40 G CA 0.142 45.227 45.100 -0.025 0.000 0.791 40 G HN 0.509 nan 8.290 nan 0.000 0.530 41 M N -0.349 119.282 119.600 0.050 0.000 2.346 41 M HA 0.432 4.526 4.480 -0.643 0.000 0.280 41 M C 0.210 176.653 176.300 0.238 0.000 1.075 41 M CA 0.169 55.558 55.300 0.148 0.000 0.989 41 M CB 0.673 33.396 32.600 0.205 0.000 1.447 41 M HN 0.045 nan 8.290 nan 0.000 0.511 42 M N -0.351 119.360 119.600 0.184 0.000 2.598 42 M HA 0.547 4.641 4.480 -0.643 0.000 0.317 42 M C 0.549 176.889 176.300 0.066 0.000 1.179 42 M CA -0.757 54.650 55.300 0.179 0.000 0.936 42 M CB 1.787 34.531 32.600 0.239 0.000 1.713 42 M HN 0.092 nan 8.290 nan 0.000 0.460 43 G N 0.271 109.100 108.800 0.047 0.000 2.569 43 G HA2 0.147 3.721 3.960 -0.643 0.000 0.249 43 G HA3 0.147 3.721 3.960 -0.643 0.000 0.249 43 G C 0.383 175.230 174.900 -0.088 0.000 1.216 43 G CA -0.243 44.852 45.100 -0.009 0.000 0.845 43 G HN 0.828 nan 8.290 nan 0.000 0.568 44 Q N 0.207 119.867 119.800 -0.234 0.000 2.065 44 Q HA -0.201 3.753 4.340 -0.643 0.000 0.213 44 Q C 1.365 176.930 176.000 -0.725 0.000 1.012 44 Q CA 2.530 57.962 55.803 -0.619 0.000 0.876 44 Q CB -0.261 27.938 28.738 -0.899 0.000 0.954 44 Q HN 0.753 nan 8.270 nan 0.000 0.413 45 W N 0.528 121.797 121.300 -0.052 0.000 2.926 45 W HA 0.354 4.628 4.660 -0.643 0.000 0.419 45 W C -0.051 176.599 176.519 0.218 0.000 0.993 45 W CA -0.881 56.439 57.345 -0.041 0.000 2.025 45 W CB 0.062 29.464 29.460 -0.097 0.000 1.152 45 W HN 0.150 nan 8.180 nan 0.000 0.659 46 Q N 1.842 121.805 119.800 0.272 0.000 2.364 46 Q HA 0.318 4.272 4.340 -0.643 0.000 0.267 46 Q C -0.400 175.765 176.000 0.275 0.000 0.999 46 Q CA 0.550 56.490 55.803 0.228 0.000 0.886 46 Q CB 0.690 29.512 28.738 0.139 0.000 1.243 46 Q HN 0.251 nan 8.270 nan 0.000 0.415 47 I N 2.872 123.560 120.570 0.196 0.000 2.478 47 I HA 0.292 4.076 4.170 -0.643 0.000 0.287 47 I C -0.918 175.259 176.117 0.101 0.000 1.042 47 I CA -0.549 60.840 61.300 0.148 0.000 1.067 47 I CB 2.162 40.212 38.000 0.084 0.000 1.233 47 I HN 0.528 nan 8.210 nan 0.000 0.431 48 S N 3.081 118.862 115.700 0.134 0.000 2.536 48 S HA 0.671 4.755 4.470 -0.643 0.000 0.298 48 S C 0.085 174.776 174.600 0.151 0.000 1.083 48 S CA -0.741 57.511 58.200 0.086 0.000 0.995 48 S CB 2.091 65.292 63.200 0.001 0.000 1.058 48 S HN 0.761 nan 8.310 nan 0.000 0.488 49 G N 1.179 110.040 108.800 0.101 0.000 2.415 49 G HA2 0.569 4.143 3.960 -0.643 0.000 0.269 49 G HA3 0.569 4.143 3.960 -0.643 0.000 0.269 49 G C -0.561 174.465 174.900 0.210 0.000 1.209 49 G CA -0.350 44.833 45.100 0.137 0.000 0.835 49 G HN 0.546 nan 8.290 nan 0.000 0.534 50 L N 0.691 122.047 121.223 0.221 0.000 2.341 50 L HA 0.712 4.666 4.340 -0.643 0.000 0.267 50 L C 0.937 177.927 176.870 0.201 0.000 1.022 50 L CA -1.308 53.667 54.840 0.226 0.000 0.844 50 L CB 1.440 43.636 42.059 0.228 0.000 1.436 50 L HN 0.581 nan 8.230 nan 0.000 0.483 51 A N 0.364 123.287 122.820 0.171 0.000 2.425 51 A HA 0.292 4.226 4.320 -0.643 0.000 0.249 51 A C 0.063 177.779 177.584 0.219 0.000 1.084 51 A CA -0.140 51.987 52.037 0.150 0.000 0.781 51 A CB -0.205 18.854 19.000 0.099 0.000 1.019 51 A HN 0.848 nan 8.150 nan 0.000 0.490 52 N N 0.501 119.310 118.700 0.181 0.000 2.726 52 N HA -0.156 4.198 4.740 -0.643 0.000 0.253 52 N C 0.664 176.311 175.510 0.229 0.000 1.059 52 N CA 1.841 55.012 53.050 0.202 0.000 0.701 52 N CB -1.580 37.044 38.487 0.228 0.000 0.899 52 N HN 2.142 nan 8.380 nan 0.000 0.548 53 G N -1.545 107.323 108.800 0.114 0.000 2.305 53 G HA2 -0.289 3.285 3.960 -0.643 0.000 0.287 53 G HA3 -0.289 3.285 3.960 -0.643 0.000 0.287 53 G C -0.069 174.741 174.900 -0.150 0.000 1.036 53 G CA 0.680 45.767 45.100 -0.022 0.000 0.887 53 G HN 0.518 nan 8.290 nan 0.000 0.505 54 W N -2.116 119.197 121.300 0.023 0.000 2.736 54 W HA 0.769 5.043 4.660 -0.643 0.000 0.355 54 W C -0.057 176.485 176.519 0.037 0.000 1.102 54 W CA -1.002 56.358 57.345 0.024 0.000 1.164 54 W CB 2.104 31.578 29.460 0.024 0.000 1.422 54 W HN 0.287 nan 8.180 nan 0.000 0.572 55 V N 2.738 122.835 119.914 0.304 0.000 3.087 55 V HA 0.572 4.306 4.120 -0.643 0.000 0.306 55 V C -1.527 174.694 176.094 0.211 0.000 1.187 55 V CA -1.255 61.164 62.300 0.198 0.000 0.999 55 V CB 2.295 34.173 31.823 0.092 0.000 1.049 55 V HN 0.448 nan 8.190 nan 0.000 0.431 56 I N 5.015 125.706 120.570 0.202 0.000 2.498 56 I HA 0.609 4.393 4.170 -0.643 0.000 0.290 56 I C -0.444 175.783 176.117 0.182 0.000 1.032 56 I CA -0.568 60.842 61.300 0.184 0.000 1.073 56 I CB 1.724 39.833 38.000 0.181 0.000 1.251 56 I HN 0.688 nan 8.210 nan 0.000 0.426 57 M N 5.630 125.323 119.600 0.155 0.000 2.528 57 M HA 0.506 4.600 4.480 -0.643 0.000 0.318 57 M C 0.658 177.110 176.300 0.254 0.000 1.195 57 M CA -0.631 54.789 55.300 0.200 0.000 1.000 57 M CB 1.233 33.902 32.600 0.115 0.000 1.615 57 M HN 0.636 nan 8.290 nan 0.000 0.469 58 G N 0.720 109.720 108.800 0.332 0.000 2.683 58 G HA2 0.247 3.821 3.960 -0.643 0.000 0.260 58 G HA3 0.247 3.821 3.960 -0.643 0.000 0.260 58 G C -1.831 173.094 174.900 0.041 0.000 1.238 58 G CA -1.115 44.077 45.100 0.153 0.000 0.934 58 G HN 0.496 nan 8.290 nan 0.000 0.534 59 P HA -0.112 nan 4.420 nan 0.000 0.219 59 P C 1.848 179.001 177.300 -0.246 0.000 1.146 59 P CA 1.630 64.654 63.100 -0.128 0.000 0.808 59 P CB -0.066 31.548 31.700 -0.144 0.000 0.779 60 G N -1.198 107.285 108.800 -0.528 0.000 2.448 60 G HA2 -0.227 3.347 3.960 -0.643 0.000 0.219 60 G HA3 -0.227 3.347 3.960 -0.643 0.000 0.219 60 G C 0.781 175.411 174.900 -0.450 0.000 1.127 60 G CA 0.370 44.896 45.100 -0.956 0.000 0.766 60 G HN 0.251 nan 8.290 nan 0.000 0.552 61 Y N -0.232 120.040 120.300 -0.046 0.000 2.532 61 Y HA 0.261 4.425 4.550 -0.643 0.000 0.283 61 Y C 1.287 177.223 175.900 0.060 0.000 1.181 61 Y CA -0.558 57.614 58.100 0.121 0.000 1.256 61 Y CB -0.468 38.094 38.460 0.170 0.000 1.112 61 Y HN 0.354 nan 8.280 nan 0.000 0.521 62 N N 0.051 118.820 118.700 0.114 0.000 2.800 62 N HA -0.221 4.133 4.740 -0.643 0.000 0.250 62 N C 0.979 176.533 175.510 0.073 0.000 1.078 62 N CA 0.320 53.413 53.050 0.072 0.000 0.804 62 N CB -0.972 37.566 38.487 0.085 0.000 1.135 62 N HN 0.684 nan 8.380 nan 0.000 0.565 63 G N 1.169 110.028 108.800 0.098 0.000 2.249 63 G HA2 -0.344 3.230 3.960 -0.643 0.000 0.273 63 G HA3 -0.344 3.230 3.960 -0.643 0.000 0.273 63 G C -0.289 174.659 174.900 0.080 0.000 1.036 63 G CA 0.891 46.039 45.100 0.079 0.000 0.824 63 G HN 0.806 nan 8.290 nan 0.000 0.504 64 E N -0.244 120.020 120.200 0.107 0.000 2.344 64 E HA 0.363 4.327 4.350 -0.643 0.000 0.270 64 E C 0.404 177.067 176.600 0.105 0.000 1.021 64 E CA -0.617 55.840 56.400 0.094 0.000 0.887 64 E CB 0.256 30.013 29.700 0.094 0.000 0.997 64 E HN 0.374 nan 8.360 nan 0.000 0.429 65 I N 6.038 126.676 120.570 0.113 0.000 2.297 65 I HA 0.210 3.994 4.170 -0.643 0.000 0.291 65 I C 0.104 176.408 176.117 0.312 0.000 1.033 65 I CA -0.117 61.287 61.300 0.173 0.000 1.253 65 I CB 0.520 38.569 38.000 0.082 0.000 1.396 65 I HN 0.511 nan 8.210 nan 0.000 0.476 66 K N 6.683 127.295 120.400 0.353 0.000 2.522 66 K HA 0.700 4.634 4.320 -0.643 0.000 0.275 66 K C -3.169 173.449 176.600 0.029 0.000 1.006 66 K CA -2.044 54.408 56.287 0.275 0.000 0.890 66 K CB 1.869 34.414 32.500 0.075 0.000 1.475 66 K HN -0.012 nan 8.250 nan 0.000 0.441 67 P HA 0.297 nan 4.420 nan 0.000 0.269 67 P C -0.373 176.746 177.300 -0.302 0.000 1.215 67 P CA 0.280 62.945 63.100 -0.724 0.000 0.780 67 P CB 0.887 32.108 31.700 -0.798 0.000 0.898 68 G N -0.085 108.577 108.800 -0.232 0.000 2.356 68 G HA2 0.440 4.014 3.960 -0.643 0.000 0.288 68 G HA3 0.440 4.014 3.960 -0.643 0.000 0.288 68 G C -1.423 173.436 174.900 -0.067 0.000 1.302 68 G CA -0.308 44.719 45.100 -0.122 0.000 0.887 68 G HN 0.670 nan 8.290 nan 0.000 0.521 69 T N -2.369 112.160 114.554 -0.042 0.000 2.863 69 T HA 0.977 4.941 4.350 -0.643 0.000 0.285 69 T C -0.219 174.481 174.700 -0.000 0.000 1.009 69 T CA 0.309 62.399 62.100 -0.017 0.000 0.989 69 T CB 1.867 70.722 68.868 -0.022 0.000 1.004 69 T HN 2.377 nan 8.240 nan 0.000 0.455 70 A N 1.368 124.196 122.820 0.013 0.000 2.520 70 A HA 0.680 4.614 4.320 -0.643 0.000 0.298 70 A C 0.773 178.363 177.584 0.011 0.000 1.051 70 A CA -0.364 51.682 52.037 0.015 0.000 0.690 70 A CB 1.249 20.265 19.000 0.027 0.000 1.281 70 A HN 1.269 nan 8.150 nan 0.000 0.402 71 S N 0.957 116.659 115.700 0.004 0.000 2.522 71 S HA -0.022 4.062 4.470 -0.643 0.000 0.227 71 S C 0.586 175.183 174.600 -0.005 0.000 0.986 71 S CA 0.592 58.792 58.200 0.001 0.000 0.929 71 S CB -0.515 62.684 63.200 -0.001 0.000 0.769 71 S HN 0.900 nan 8.310 nan 0.000 0.529 72 N N 0.947 119.635 118.700 -0.020 0.000 2.443 72 N HA 0.406 4.760 4.740 -0.643 0.000 0.293 72 N C -1.449 174.031 175.510 -0.051 0.000 1.159 72 N CA -0.376 52.643 53.050 -0.051 0.000 0.904 72 N CB 1.566 39.985 38.487 -0.114 0.000 1.214 72 N HN -0.033 nan 8.380 nan 0.000 0.513 73 T N 0.178 114.698 114.554 -0.057 0.000 2.921 73 T HA 0.258 4.222 4.350 -0.643 0.000 0.297 73 T C -0.914 173.788 174.700 0.004 0.000 1.013 73 T CA -0.449 61.663 62.100 0.021 0.000 0.990 73 T CB 0.807 69.730 68.868 0.092 0.000 1.023 73 T HN 0.455 nan 8.240 nan 0.000 0.447 74 W N 2.119 123.491 121.300 0.119 0.000 2.304 74 W HA 0.484 4.758 4.660 -0.644 0.000 0.313 74 W C 0.188 176.815 176.519 0.181 0.000 1.323 74 W CA -0.393 57.026 57.345 0.123 0.000 1.223 74 W CB 0.574 30.087 29.460 0.089 0.000 1.237 74 W HN 0.575 nan 8.180 nan 0.000 0.535 75 c N 3.073 122.015 118.600 0.570 0.000 2.913 75 c HA 0.626 4.810 4.570 -0.643 0.000 0.322 75 c C -1.064 173.423 174.090 0.661 0.000 1.292 75 c CA -0.893 55.756 56.329 0.534 0.000 1.649 75 c CB 1.525 44.355 42.510 0.535 0.000 2.139 75 c HN 0.504 nan 8.230 nan 0.000 0.475 76 Y N 0.690 121.287 120.300 0.495 0.000 2.513 76 Y HA 0.463 4.627 4.550 -0.643 0.000 0.340 76 Y C -2.693 173.358 175.900 0.253 0.000 1.055 76 Y CA -2.017 56.316 58.100 0.389 0.000 1.020 76 Y CB 1.732 40.311 38.460 0.198 0.000 1.301 76 Y HN 0.472 nan 8.280 nan 0.000 0.453 77 P HA 0.020 nan 4.420 nan 0.000 0.262 77 P C 0.499 177.639 177.300 -0.267 0.000 1.182 77 P CA 0.766 63.505 63.100 -0.602 0.000 0.761 77 P CB 0.778 32.098 31.700 -0.633 0.000 0.795 78 T N 1.259 115.686 114.554 -0.210 0.000 2.699 78 T HA -0.137 3.827 4.350 -0.643 0.000 0.268 78 T C 0.709 175.350 174.700 -0.098 0.000 1.036 78 T CA 1.531 63.574 62.100 -0.094 0.000 1.147 78 T CB -0.490 68.322 68.868 -0.094 0.000 0.862 78 T HN 0.496 nan 8.240 nan 0.000 0.446 79 N N 1.972 120.574 118.700 -0.164 0.000 2.904 79 N HA 0.256 4.610 4.740 -0.643 0.000 0.257 79 N C -2.831 172.571 175.510 -0.181 0.000 1.363 79 N CA -0.976 51.985 53.050 -0.148 0.000 0.856 79 N CB 1.352 39.747 38.487 -0.154 0.000 1.166 79 N HN 0.352 nan 8.380 nan 0.000 0.499 80 P HA 0.088 nan 4.420 nan 0.000 0.271 80 P C 0.091 177.347 177.300 -0.074 0.000 1.244 80 P CA -0.269 62.726 63.100 -0.174 0.000 0.793 80 P CB 1.225 32.877 31.700 -0.080 0.000 0.984 81 V N 1.493 121.384 119.914 -0.038 0.000 2.432 81 V HA 0.182 3.916 4.120 -0.643 0.000 0.271 81 V C 1.138 177.276 176.094 0.072 0.000 1.046 81 V CA -0.081 62.228 62.300 0.015 0.000 0.945 81 V CB 0.493 32.316 31.823 -0.001 0.000 0.992 81 V HN 0.777 nan 8.190 nan 0.000 0.471 82 T N 1.160 115.783 114.554 0.115 0.000 2.881 82 T HA 0.581 4.545 4.350 -0.643 0.000 0.278 82 T C 0.978 175.761 174.700 0.138 0.000 0.982 82 T CA 0.081 62.300 62.100 0.198 0.000 0.989 82 T CB 1.383 70.342 68.868 0.152 0.000 1.058 82 T HN 1.707 nan 8.240 nan 0.000 0.529 83 G N 0.795 109.727 108.800 0.220 0.000 2.295 83 G HA2 -0.214 3.360 3.960 -0.643 0.000 0.287 83 G HA3 -0.214 3.360 3.960 -0.643 0.000 0.287 83 G C -0.122 174.934 174.900 0.259 0.000 1.055 83 G CA 0.166 45.407 45.100 0.235 0.000 0.922 83 G HN 0.953 nan 8.290 nan 0.000 0.503 84 E N -1.065 119.106 120.200 -0.048 0.000 2.438 84 E HA 0.186 4.150 4.350 -0.643 0.000 0.261 84 E C 1.029 177.613 176.600 -0.028 0.000 1.103 84 E CA -0.001 56.337 56.400 -0.103 0.000 0.959 84 E CB 0.702 30.066 29.700 -0.559 0.000 0.958 84 E HN 0.448 nan 8.360 nan 0.000 0.447 85 I N 4.093 124.561 120.570 -0.171 0.000 2.379 85 I HA 0.097 3.881 4.170 -0.643 0.000 0.290 85 I C -1.970 174.033 176.117 -0.189 0.000 1.063 85 I CA -1.937 59.161 61.300 -0.337 0.000 1.351 85 I CB 0.267 37.919 38.000 -0.580 0.000 1.410 85 I HN 0.176 nan 8.210 nan 0.000 0.505 86 P HA 0.034 nan 4.420 nan 0.000 0.269 86 P C -0.336 176.908 177.300 -0.092 0.000 1.209 86 P CA -0.226 62.828 63.100 -0.076 0.000 0.776 86 P CB 0.337 32.001 31.700 -0.060 0.000 0.876 87 T N 0.806 115.324 114.554 -0.060 0.000 2.910 87 T HA 0.473 4.437 4.350 -0.643 0.000 0.323 87 T C 0.397 175.070 174.700 -0.045 0.000 1.091 87 T CA -0.769 61.295 62.100 -0.059 0.000 0.960 87 T CB -0.689 68.152 68.868 -0.046 0.000 1.024 87 T HN 0.089 nan 8.240 nan 0.000 0.509 88 L N 1.948 123.142 121.223 -0.049 0.000 2.456 88 L HA 0.306 4.260 4.340 -0.643 0.000 0.246 88 L C 1.127 177.980 176.870 -0.028 0.000 1.238 88 L CA -0.778 54.040 54.840 -0.037 0.000 0.826 88 L CB 0.012 42.049 42.059 -0.036 0.000 1.150 88 L HN 0.531 nan 8.230 nan 0.000 0.514 89 S N -0.221 115.466 115.700 -0.023 0.000 2.601 89 S HA 0.443 4.527 4.470 -0.643 0.000 0.271 89 S C 0.146 174.739 174.600 -0.011 0.000 1.305 89 S CA -0.799 57.390 58.200 -0.019 0.000 1.022 89 S CB 1.452 64.640 63.200 -0.020 0.000 0.940 89 S HN 0.660 nan 8.310 nan 0.000 0.525 90 A N 1.693 124.507 122.820 -0.009 0.000 2.540 90 A HA 0.220 4.154 4.320 -0.643 0.000 0.239 90 A C -0.040 177.549 177.584 0.008 0.000 1.061 90 A CA -0.226 51.812 52.037 0.002 0.000 0.758 90 A CB -0.313 18.688 19.000 0.002 0.000 0.991 90 A HN 0.697 nan 8.150 nan 0.000 0.502 91 L N 2.996 124.233 121.223 0.023 0.000 2.312 91 L HA 0.303 4.257 4.340 -0.643 0.000 0.287 91 L C -0.701 176.185 176.870 0.026 0.000 1.091 91 L CA -0.301 54.556 54.840 0.027 0.000 0.846 91 L CB 0.088 42.173 42.059 0.044 0.000 1.219 91 L HN 0.555 nan 8.230 nan 0.000 0.439 92 D N 5.914 126.321 120.400 0.012 0.000 2.383 92 D HA 0.274 4.528 4.640 -0.643 0.000 0.252 92 D C -0.108 176.195 176.300 0.006 0.000 1.166 92 D CA 0.598 54.602 54.000 0.008 0.000 0.879 92 D CB 1.161 41.957 40.800 -0.006 0.000 1.164 92 D HN 0.481 nan 8.370 nan 0.000 0.462 93 I N 4.681 125.256 120.570 0.008 0.000 2.406 93 I HA 0.209 3.993 4.170 -0.643 0.000 0.290 93 I C -2.033 174.070 176.117 -0.023 0.000 0.999 93 I CA -2.148 59.148 61.300 -0.006 0.000 1.124 93 I CB 2.289 40.289 38.000 0.001 0.000 1.289 93 I HN 0.057 nan 8.210 nan 0.000 0.441 94 P HA 0.003 nan 4.420 nan 0.000 0.269 94 P C -0.693 176.542 177.300 -0.108 0.000 1.215 94 P CA -0.126 62.939 63.100 -0.058 0.000 0.780 94 P CB 0.746 32.407 31.700 -0.065 0.000 0.898 95 D N 0.079 120.421 120.400 -0.098 0.000 2.390 95 D HA 0.401 4.655 4.640 -0.643 0.000 0.236 95 D C 0.630 176.570 176.300 -0.600 0.000 1.189 95 D CA 1.133 55.033 54.000 -0.166 0.000 0.887 95 D CB 0.320 41.174 40.800 0.090 0.000 1.198 95 D HN 0.644 nan 8.370 nan 0.000 0.444 96 G N 1.204 109.555 108.800 -0.749 0.000 2.320 96 G HA2 0.192 3.766 3.960 -0.643 0.000 0.296 96 G HA3 0.192 3.766 3.960 -0.643 0.000 0.296 96 G C -1.452 173.224 174.900 -0.372 0.000 1.306 96 G CA -0.800 43.687 45.100 -1.023 0.000 0.836 96 G HN 0.449 nan 8.290 nan 0.000 0.517 97 D N 0.047 120.334 120.400 -0.189 0.000 2.382 97 D HA 0.199 4.453 4.640 -0.643 0.000 0.240 97 D C 1.429 177.682 176.300 -0.078 0.000 1.146 97 D CA -0.016 53.961 54.000 -0.039 0.000 0.897 97 D CB 1.832 42.638 40.800 0.010 0.000 1.197 97 D HN 0.613 nan 8.370 nan 0.000 0.432 98 E N 0.808 120.968 120.200 -0.066 0.000 2.048 98 E HA -0.248 3.716 4.350 -0.643 0.000 0.202 98 E C 1.868 178.454 176.600 -0.023 0.000 1.021 98 E CA 2.184 58.528 56.400 -0.093 0.000 0.825 98 E CB 0.059 29.721 29.700 -0.063 0.000 0.756 98 E HN 0.391 nan 8.360 nan 0.000 0.454 99 V N -0.374 119.565 119.914 0.041 0.000 2.453 99 V HA -0.244 3.490 4.120 -0.643 0.000 0.252 99 V C 1.620 177.804 176.094 0.150 0.000 1.068 99 V CA 2.324 64.714 62.300 0.150 0.000 1.070 99 V CB -0.580 31.336 31.823 0.155 0.000 0.664 99 V HN 0.170 nan 8.190 nan 0.000 0.461 100 D N 0.474 120.888 120.400 0.023 0.000 2.194 100 D HA -0.023 4.231 4.640 -0.643 0.000 0.204 100 D C 2.291 178.573 176.300 -0.030 0.000 0.964 100 D CA 1.501 55.482 54.000 -0.032 0.000 0.846 100 D CB 0.115 40.840 40.800 -0.125 0.000 0.962 100 D HN 0.499 nan 8.370 nan 0.000 0.490 101 V N 1.198 121.072 119.914 -0.066 0.000 2.453 101 V HA -0.209 3.525 4.120 -0.643 0.000 0.247 101 V C 2.462 178.508 176.094 -0.080 0.000 1.048 101 V CA 1.416 63.672 62.300 -0.073 0.000 1.049 101 V CB -0.426 31.345 31.823 -0.086 0.000 0.672 101 V HN 0.144 nan 8.190 nan 0.000 0.457 102 Q N -1.134 118.595 119.800 -0.118 0.000 2.046 102 Q HA -0.224 3.730 4.340 -0.643 0.000 0.200 102 Q C 2.171 177.921 176.000 -0.416 0.000 0.975 102 Q CA 1.890 57.505 55.803 -0.313 0.000 0.836 102 Q CB -0.292 28.255 28.738 -0.319 0.000 0.896 102 Q HN 0.792 nan 8.270 nan 0.000 0.428 103 W N 2.235 123.289 121.300 -0.410 0.000 2.317 103 W HA -0.236 4.040 4.660 -0.641 0.000 0.318 103 W C 1.743 178.091 176.519 -0.285 0.000 1.227 103 W CA 1.667 58.748 57.345 -0.441 0.000 1.269 103 W CB -0.305 28.981 29.460 -0.290 0.000 1.155 103 W HN 0.116 nan 8.180 nan 0.000 0.484 104 R N -0.007 120.559 120.500 0.108 0.000 2.119 104 R HA -0.248 3.706 4.340 -0.643 0.000 0.246 104 R C 2.267 178.510 176.300 -0.096 0.000 1.146 104 R CA 2.120 58.244 56.100 0.041 0.000 0.962 104 R CB -1.031 29.271 30.300 0.004 0.000 0.863 104 R HN 0.270 nan 8.270 nan 0.000 0.442 105 L N 0.005 121.097 121.223 -0.217 0.000 2.131 105 L HA -0.028 3.926 4.340 -0.643 0.000 0.206 105 L C 1.852 178.367 176.870 -0.592 0.000 1.087 105 L CA 1.370 56.020 54.840 -0.316 0.000 0.767 105 L CB 0.142 42.010 42.059 -0.318 0.000 0.917 105 L HN -0.126 nan 8.230 nan 0.000 0.441 106 V N -0.781 118.672 119.914 -0.768 0.000 2.951 106 V HA -0.115 3.619 4.120 -0.643 0.000 0.255 106 V C 1.362 177.075 176.094 -0.634 0.000 1.088 106 V CA 1.061 62.762 62.300 -0.999 0.000 1.109 106 V CB -0.912 30.172 31.823 -1.232 0.000 0.724 106 V HN 0.550 nan 8.190 nan 0.000 0.471 107 H N -1.244 117.499 119.070 -0.545 0.000 2.517 107 H HA 0.234 4.405 4.556 -0.642 0.000 0.282 107 H C 0.316 175.552 175.328 -0.153 0.000 1.023 107 H CA -0.368 55.457 56.048 -0.372 0.000 1.169 107 H CB -0.077 29.367 29.762 -0.530 0.000 1.454 107 H HN 0.197 nan 8.280 nan 0.000 0.556 108 D N 0.371 120.765 120.400 -0.010 0.000 2.393 108 D HA -0.006 4.248 4.640 -0.643 0.000 0.232 108 D C 1.369 177.722 176.300 0.088 0.000 1.192 108 D CA 0.070 54.098 54.000 0.047 0.000 0.882 108 D CB 0.926 41.753 40.800 0.044 0.000 1.038 108 D HN 0.199 nan 8.370 nan 0.000 0.499 109 S N 3.187 118.921 115.700 0.057 0.000 2.356 109 S HA -0.171 3.913 4.470 -0.643 0.000 0.223 109 S C 1.844 176.473 174.600 0.048 0.000 1.032 109 S CA 1.439 59.667 58.200 0.046 0.000 1.005 109 S CB 0.048 63.267 63.200 0.032 0.000 0.867 109 S HN 0.492 nan 8.310 nan 0.000 0.449 110 A N 1.292 124.139 122.820 0.045 0.000 2.016 110 A HA 0.126 4.060 4.320 -0.643 0.000 0.217 110 A C 2.004 179.616 177.584 0.046 0.000 1.162 110 A CA 1.119 53.179 52.037 0.037 0.000 0.662 110 A CB -0.402 18.612 19.000 0.023 0.000 0.812 110 A HN 0.636 nan 8.150 nan 0.000 0.450 111 N N -2.472 116.271 118.700 0.071 0.000 2.388 111 N HA 0.135 4.489 4.740 -0.643 0.000 0.176 111 N C 0.857 176.465 175.510 0.164 0.000 1.062 111 N CA 0.811 53.917 53.050 0.093 0.000 0.895 111 N CB 0.193 38.732 38.487 0.088 0.000 1.018 111 N HN 0.528 nan 8.380 nan 0.000 0.456 112 F N 0.483 120.426 119.950 -0.012 0.000 2.182 112 F HA 0.370 4.511 4.527 -0.643 0.000 0.254 112 F C 1.840 177.623 175.800 -0.028 0.000 0.972 112 F CA -0.166 57.819 58.000 -0.024 0.000 1.182 112 F CB -0.365 38.590 39.000 -0.074 0.000 1.382 112 F HN -0.276 nan 8.300 nan 0.000 0.718 113 I N 0.836 121.402 120.570 -0.007 0.000 2.163 113 I HA -0.303 3.481 4.170 -0.643 0.000 0.243 113 I C 2.160 178.192 176.117 -0.142 0.000 1.085 113 I CA 1.656 62.884 61.300 -0.120 0.000 1.347 113 I CB -0.454 37.540 38.000 -0.010 0.000 1.044 113 I HN 0.136 nan 8.210 nan 0.000 0.408 114 K N 0.639 121.014 120.400 -0.042 0.000 2.025 114 K HA -0.096 3.838 4.320 -0.643 0.000 0.207 114 K C -0.621 176.043 176.600 0.106 0.000 1.049 114 K CA 1.554 57.867 56.287 0.044 0.000 0.933 114 K CB -1.181 31.384 32.500 0.108 0.000 0.714 114 K HN 0.180 nan 8.250 nan 0.000 0.438 115 P HA -0.097 nan 4.420 nan 0.000 0.217 115 P C 0.974 178.249 177.300 -0.042 0.000 1.151 115 P CA 1.661 64.777 63.100 0.027 0.000 0.828 115 P CB -0.139 31.549 31.700 -0.020 0.000 0.788 116 T N -3.914 110.512 114.554 -0.214 0.000 2.904 116 T HA -0.041 3.923 4.350 -0.643 0.000 0.267 116 T C 1.940 176.536 174.700 -0.173 0.000 1.059 116 T CA 1.374 63.323 62.100 -0.251 0.000 1.137 116 T CB -1.218 67.332 68.868 -0.529 0.000 0.879 116 T HN -0.061 nan 8.240 nan 0.000 0.467 117 S N 0.733 116.324 115.700 -0.181 0.000 2.355 117 S HA 0.016 4.100 4.470 -0.643 0.000 0.222 117 S C 1.705 176.176 174.600 -0.216 0.000 1.031 117 S CA 0.896 58.974 58.200 -0.203 0.000 0.993 117 S CB -0.612 62.435 63.200 -0.255 0.000 0.859 117 S HN 0.561 nan 8.310 nan 0.000 0.453 118 Y N 1.530 121.726 120.300 -0.174 0.000 2.224 118 Y HA -0.073 4.091 4.550 -0.644 0.000 0.289 118 Y C 2.230 177.967 175.900 -0.271 0.000 1.146 118 Y CA 0.686 58.600 58.100 -0.311 0.000 1.182 118 Y CB -0.619 37.688 38.460 -0.256 0.000 0.983 118 Y HN 0.184 nan 8.280 nan 0.000 0.524 119 L N 0.330 121.612 121.223 0.097 0.000 1.990 119 L HA -0.230 3.724 4.340 -0.643 0.000 0.213 119 L C 2.364 179.284 176.870 0.084 0.000 1.072 119 L CA 2.289 57.218 54.840 0.148 0.000 0.755 119 L CB -1.235 40.866 42.059 0.070 0.000 0.889 119 L HN 0.123 nan 8.230 nan 0.000 0.432 120 A N -1.334 121.486 122.820 0.001 0.000 1.908 120 A HA -0.318 3.616 4.320 -0.643 0.000 0.218 120 A C 2.308 179.954 177.584 0.103 0.000 1.181 120 A CA 1.878 53.913 52.037 -0.004 0.000 0.627 120 A CB -1.197 17.701 19.000 -0.171 0.000 0.818 120 A HN 0.807 nan 8.150 nan 0.000 0.445 121 H N -1.807 117.196 119.070 -0.112 0.000 2.353 121 H HA -0.187 3.984 4.556 -0.642 0.000 0.300 121 H C 1.676 176.990 175.328 -0.023 0.000 1.090 121 H CA 2.274 58.232 56.048 -0.150 0.000 1.327 121 H CB -0.342 29.207 29.762 -0.355 0.000 1.383 121 H HN 0.515 nan 8.280 nan 0.000 0.508 122 Y N -0.562 119.741 120.300 0.006 0.000 2.293 122 Y HA -0.071 4.092 4.550 -0.646 0.000 0.291 122 Y C 2.183 178.105 175.900 0.037 0.000 1.137 122 Y CA 0.355 58.445 58.100 -0.016 0.000 1.202 122 Y CB -0.316 38.212 38.460 0.114 0.000 0.990 122 Y HN 0.267 nan 8.280 nan 0.000 0.537 123 L N -0.972 120.305 121.223 0.090 0.000 2.362 123 L HA 0.058 4.012 4.340 -0.643 0.000 0.219 123 L C 1.885 178.708 176.870 -0.078 0.000 1.134 123 L CA 1.767 56.516 54.840 -0.152 0.000 0.807 123 L CB -1.240 40.497 42.059 -0.537 0.000 0.927 123 L HN 0.451 nan 8.230 nan 0.000 0.447 124 G N -3.113 105.671 108.800 -0.026 0.000 2.192 124 G HA2 -0.267 3.307 3.960 -0.643 0.000 0.193 124 G HA3 -0.267 3.307 3.960 -0.643 0.000 0.193 124 G C 0.092 174.881 174.900 -0.185 0.000 0.999 124 G CA -0.393 44.648 45.100 -0.099 0.000 0.659 124 G HN 0.230 nan 8.290 nan 0.000 0.503 125 Y N 1.434 121.661 120.300 -0.122 0.000 2.497 125 Y HA 0.441 4.602 4.550 -0.649 0.000 0.334 125 Y C 1.085 176.831 175.900 -0.257 0.000 1.199 125 Y CA 0.769 58.781 58.100 -0.147 0.000 1.425 125 Y CB 0.875 39.295 38.460 -0.067 0.000 1.291 125 Y HN 0.451 nan 8.280 nan 0.000 0.562 126 A N 2.652 125.273 122.820 -0.333 0.000 2.293 126 A HA 0.514 4.448 4.320 -0.643 0.000 0.302 126 A C -1.098 176.309 177.584 -0.295 0.000 1.119 126 A CA -0.744 50.933 52.037 -0.601 0.000 0.823 126 A CB -0.124 18.115 19.000 -1.269 0.000 1.097 126 A HN 0.997 nan 8.150 nan 0.000 0.491 127 W N 0.385 121.630 121.300 -0.092 0.000 6.190 127 W HA -0.107 4.165 4.660 -0.647 0.000 0.423 127 W C -0.361 176.117 176.519 -0.067 0.000 1.680 127 W CA 0.035 57.344 57.345 -0.061 0.000 1.036 127 W CB -1.847 27.588 29.460 -0.041 0.000 2.908 127 W HN 0.432 nan 8.180 nan 0.000 1.429 128 V N 2.014 121.958 119.914 0.051 0.000 2.218 128 V HA 0.819 4.553 4.120 -0.643 0.000 0.261 128 V C 0.929 176.983 176.094 -0.066 0.000 1.142 128 V CA 0.134 62.417 62.300 -0.027 0.000 0.965 128 V CB 0.460 32.225 31.823 -0.098 0.000 1.190 128 V HN 0.600 nan 8.190 nan 0.000 0.478 129 G N 1.787 110.590 108.800 0.004 0.000 2.384 129 G HA2 0.501 4.075 3.960 -0.643 0.000 0.300 129 G HA3 0.501 4.075 3.960 -0.643 0.000 0.300 129 G C -0.302 174.616 174.900 0.030 0.000 1.582 129 G CA -0.134 44.963 45.100 -0.005 0.000 0.875 129 G HN 0.754 nan 8.290 nan 0.000 0.628 130 G N -0.901 107.908 108.800 0.014 0.000 2.621 130 G HA2 0.391 3.965 3.960 -0.643 0.000 0.271 130 G HA3 0.391 3.965 3.960 -0.643 0.000 0.271 130 G C 0.767 175.670 174.900 0.005 0.000 1.236 130 G CA -0.191 44.915 45.100 0.010 0.000 0.958 130 G HN 0.686 nan 8.290 nan 0.000 0.512 131 N N -0.707 117.986 118.700 -0.011 0.000 2.457 131 N HA -0.106 4.248 4.740 -0.643 0.000 0.180 131 N C 1.278 176.782 175.510 -0.009 0.000 1.050 131 N CA 0.102 53.138 53.050 -0.024 0.000 0.906 131 N CB 0.140 38.602 38.487 -0.041 0.000 0.968 131 N HN 0.366 nan 8.380 nan 0.000 0.445 132 N N 0.409 119.111 118.700 0.003 0.000 2.370 132 N HA 0.035 4.389 4.740 -0.643 0.000 0.198 132 N C -1.031 174.495 175.510 0.026 0.000 1.156 132 N CA -0.095 52.963 53.050 0.013 0.000 0.839 132 N CB 0.286 38.784 38.487 0.018 0.000 0.989 132 N HN -0.012 nan 8.380 nan 0.000 0.468 133 S N -1.442 114.272 115.700 0.024 0.000 2.588 133 S HA 0.276 4.360 4.470 -0.643 0.000 0.269 133 S C -0.166 174.423 174.600 -0.017 0.000 1.157 133 S CA -0.567 57.658 58.200 0.042 0.000 0.824 133 S CB 0.910 64.166 63.200 0.093 0.000 1.126 133 S HN 0.138 nan 8.310 nan 0.000 0.464 134 Q N 0.175 119.906 119.800 -0.115 0.000 2.384 134 Q HA 0.258 4.212 4.340 -0.643 0.000 0.207 134 Q C -0.848 174.861 176.000 -0.484 0.000 0.904 134 Q CA 0.536 56.125 55.803 -0.357 0.000 0.933 134 Q CB 0.309 28.688 28.738 -0.599 0.000 1.077 134 Q HN 0.638 nan 8.270 nan 0.000 0.522 135 Y N -0.300 119.990 120.300 -0.016 0.000 2.487 135 Y HA 0.356 4.519 4.550 -0.644 0.000 0.337 135 Y C 0.124 175.937 175.900 -0.146 0.000 1.076 135 Y CA -1.743 56.320 58.100 -0.063 0.000 1.115 135 Y CB 1.051 39.498 38.460 -0.022 0.000 1.235 135 Y HN -0.217 nan 8.280 nan 0.000 0.468 136 V N 1.586 121.408 119.914 -0.153 0.000 2.715 136 V HA 0.519 4.253 4.120 -0.643 0.000 0.299 136 V C 0.790 176.669 176.094 -0.359 0.000 1.054 136 V CA 0.434 62.498 62.300 -0.392 0.000 1.077 136 V CB 0.390 31.732 31.823 -0.802 0.000 0.972 136 V HN 1.208 nan 8.190 nan 0.000 0.484 137 G N 3.450 112.096 108.800 -0.256 0.000 2.147 137 G HA2 -0.190 3.384 3.960 -0.643 0.000 0.244 137 G HA3 -0.190 3.384 3.960 -0.643 0.000 0.244 137 G C -0.107 174.754 174.900 -0.065 0.000 1.005 137 G CA 0.503 45.502 45.100 -0.168 0.000 0.713 137 G HN 1.028 nan 8.290 nan 0.000 0.515 138 E N -0.810 119.371 120.200 -0.031 0.000 2.359 138 E HA 0.496 4.460 4.350 -0.643 0.000 0.266 138 E C 0.068 176.675 176.600 0.012 0.000 0.920 138 E CA -0.677 55.731 56.400 0.013 0.000 0.788 138 E CB 1.186 30.923 29.700 0.062 0.000 1.279 138 E HN 0.058 nan 8.360 nan 0.000 0.438 139 D N 0.797 121.210 120.400 0.022 0.000 2.686 139 D HA -0.209 4.045 4.640 -0.643 0.000 0.235 139 D C -1.214 175.090 176.300 0.007 0.000 1.160 139 D CA 0.725 54.736 54.000 0.019 0.000 0.645 139 D CB -0.678 40.135 40.800 0.021 0.000 1.039 139 D HN 0.248 nan 8.370 nan 0.000 0.423 140 M N 1.387 120.986 119.600 -0.001 0.000 2.061 140 M HA 0.281 4.375 4.480 -0.643 0.000 0.346 140 M C -0.796 175.496 176.300 -0.013 0.000 1.112 140 M CA -0.591 54.701 55.300 -0.013 0.000 1.021 140 M CB 1.125 33.706 32.600 -0.031 0.000 1.530 140 M HN -0.098 nan 8.290 nan 0.000 0.437 141 D N 3.051 123.450 120.400 -0.003 0.000 2.390 141 D HA 0.256 4.510 4.640 -0.643 0.000 0.249 141 D C -0.445 175.845 176.300 -0.016 0.000 1.144 141 D CA 0.144 54.146 54.000 0.003 0.000 0.880 141 D CB 0.768 41.580 40.800 0.020 0.000 1.182 141 D HN 0.428 nan 8.370 nan 0.000 0.451 142 V N 0.498 120.382 119.914 -0.049 0.000 2.448 142 V HA 0.705 4.439 4.120 -0.643 0.000 0.295 142 V C -0.362 175.764 176.094 0.054 0.000 1.025 142 V CA -0.334 61.919 62.300 -0.079 0.000 0.859 142 V CB 1.803 33.392 31.823 -0.391 0.000 0.988 142 V HN 0.410 nan 8.190 nan 0.000 0.431 143 T N 5.259 119.898 114.554 0.141 0.000 2.861 143 T HA 0.527 4.491 4.350 -0.643 0.000 0.287 143 T C -0.250 174.495 174.700 0.075 0.000 1.003 143 T CA -0.536 61.645 62.100 0.134 0.000 0.977 143 T CB 1.616 70.519 68.868 0.059 0.000 0.996 143 T HN 0.964 nan 8.240 nan 0.000 0.448 144 R N 1.788 122.198 120.500 -0.150 0.000 2.442 144 R HA 0.327 4.281 4.340 -0.643 0.000 0.291 144 R C -0.975 175.123 176.300 -0.338 0.000 1.069 144 R CA 0.062 55.758 56.100 -0.673 0.000 1.022 144 R CB 0.232 30.087 30.300 -0.743 0.000 0.976 144 R HN 0.627 nan 8.270 nan 0.000 0.443 145 D N 3.388 123.583 120.400 -0.343 0.000 2.478 145 D HA 0.357 4.611 4.640 -0.643 0.000 0.240 145 D C 0.240 176.451 176.300 -0.148 0.000 1.364 145 D CA 0.835 54.735 54.000 -0.167 0.000 0.987 145 D CB 1.132 41.886 40.800 -0.078 0.000 1.328 145 D HN 0.717 nan 8.370 nan 0.000 0.584 146 G N 4.180 112.907 108.800 -0.122 0.000 2.583 146 G HA2 -0.336 3.238 3.960 -0.643 0.000 0.292 146 G HA3 -0.336 3.238 3.960 -0.643 0.000 0.292 146 G C 0.740 175.582 174.900 -0.097 0.000 1.203 146 G CA 0.538 45.590 45.100 -0.080 0.000 0.987 146 G HN 0.671 nan 8.290 nan 0.000 0.554 147 D N 1.963 122.345 120.400 -0.030 0.000 2.328 147 D HA 0.419 4.673 4.640 -0.643 0.000 0.226 147 D C 1.054 177.395 176.300 0.068 0.000 1.066 147 D CA 1.526 55.539 54.000 0.021 0.000 0.861 147 D CB -0.168 40.685 40.800 0.088 0.000 0.912 147 D HN 1.042 nan 8.370 nan 0.000 0.521 148 G N -1.123 107.663 108.800 -0.023 0.000 3.222 148 G HA2 0.552 4.126 3.960 -0.643 0.000 0.263 148 G HA3 0.552 4.126 3.960 -0.643 0.000 0.263 148 G C -1.784 172.994 174.900 -0.204 0.000 1.312 148 G CA -1.043 44.125 45.100 0.114 0.000 0.934 148 G HN 0.115 nan 8.290 nan 0.000 0.577 149 W N -1.052 120.319 121.300 0.119 0.000 3.022 149 W HA 0.585 4.858 4.660 -0.646 0.000 0.335 149 W C -0.903 175.633 176.519 0.029 0.000 1.133 149 W CA -0.616 56.751 57.345 0.038 0.000 1.219 149 W CB 2.406 31.854 29.460 -0.019 0.000 1.409 149 W HN 0.269 nan 8.180 nan 0.000 0.507 150 V N 4.600 124.642 119.914 0.213 0.000 2.409 150 V HA 0.455 4.189 4.120 -0.643 0.000 0.291 150 V C -0.473 175.683 176.094 0.103 0.000 1.020 150 V CA -0.858 61.519 62.300 0.128 0.000 0.848 150 V CB 1.118 32.982 31.823 0.069 0.000 0.990 150 V HN 0.311 nan 8.190 nan 0.000 0.430 151 I N 5.503 126.120 120.570 0.080 0.000 2.354 151 I HA 0.681 4.465 4.170 -0.643 0.000 0.292 151 I C 0.033 176.157 176.117 0.011 0.000 0.989 151 I CA -0.054 61.265 61.300 0.032 0.000 1.188 151 I CB 1.350 39.367 38.000 0.028 0.000 1.342 151 I HN 0.563 nan 8.210 nan 0.000 0.457 152 R N 3.597 124.099 120.500 0.004 0.000 2.561 152 R HA 0.553 4.507 4.340 -0.643 0.000 0.266 152 R C -0.489 175.814 176.300 0.005 0.000 1.091 152 R CA -0.760 55.345 56.100 0.007 0.000 0.927 152 R CB 1.639 31.951 30.300 0.020 0.000 1.240 152 R HN 0.805 nan 8.270 nan 0.000 0.449 153 G N 3.077 111.882 108.800 0.008 0.000 2.265 153 G HA2 -0.112 3.462 3.960 -0.643 0.000 0.240 153 G HA3 -0.112 3.462 3.960 -0.643 0.000 0.240 153 G C -0.084 174.821 174.900 0.008 0.000 1.270 153 G CA -0.222 44.884 45.100 0.009 0.000 0.901 153 G HN 0.695 nan 8.290 nan 0.000 0.507 154 N N 1.523 120.226 118.700 0.005 0.000 2.359 154 N HA -0.093 4.261 4.740 -0.643 0.000 0.261 154 N C 0.398 175.904 175.510 -0.007 0.000 1.267 154 N CA 0.038 53.090 53.050 0.004 0.000 0.864 154 N CB 0.408 38.899 38.487 0.007 0.000 1.063 154 N HN 0.475 nan 8.380 nan 0.000 0.474 155 N N 2.298 120.991 118.700 -0.010 0.000 2.214 155 N HA 0.077 4.431 4.740 -0.643 0.000 0.214 155 N C -1.085 174.408 175.510 -0.029 0.000 1.132 155 N CA -0.259 52.775 53.050 -0.027 0.000 0.856 155 N CB 0.189 38.662 38.487 -0.023 0.000 1.020 155 N HN 0.529 nan 8.380 nan 0.000 0.509 156 D N -0.150 120.240 120.400 -0.018 0.000 2.362 156 D HA 0.429 4.684 4.640 -0.643 0.000 0.242 156 D C 1.344 177.631 176.300 -0.022 0.000 1.132 156 D CA 0.923 54.914 54.000 -0.015 0.000 0.907 156 D CB 0.757 41.554 40.800 -0.004 0.000 1.195 156 D HN 0.323 nan 8.370 nan 0.000 0.429 157 G N 0.399 109.187 108.800 -0.021 0.000 2.562 157 G HA2 0.095 3.669 3.960 -0.643 0.000 0.250 157 G HA3 0.095 3.669 3.960 -0.643 0.000 0.250 157 G C 0.324 175.201 174.900 -0.038 0.000 1.269 157 G CA -0.231 44.855 45.100 -0.024 0.000 0.919 157 G HN 0.807 nan 8.290 nan 0.000 0.574 158 G N -1.586 107.189 108.800 -0.041 0.000 2.597 158 G HA2 0.853 4.427 3.960 -0.643 0.000 0.317 158 G HA3 0.853 4.427 3.960 -0.643 0.000 0.317 158 G C -0.017 174.838 174.900 -0.076 0.000 1.230 158 G CA 0.564 45.630 45.100 -0.057 0.000 0.996 158 G HN 2.337 nan 8.290 nan 0.000 0.490 159 c N -1.094 117.443 118.600 -0.104 0.000 3.288 159 c HA 0.792 4.976 4.570 -0.643 0.000 0.318 159 c C -1.357 172.649 174.090 -0.140 0.000 1.356 159 c CA -1.220 55.023 56.329 -0.142 0.000 1.359 159 c CB 1.641 44.008 42.510 -0.238 0.000 1.688 159 c HN 0.631 nan 8.230 nan 0.000 0.467 160 D N 0.039 120.362 120.400 -0.128 0.000 2.269 160 D HA 0.738 4.992 4.640 -0.643 0.000 0.244 160 D C 0.215 176.468 176.300 -0.077 0.000 0.992 160 D CA 1.047 55.006 54.000 -0.067 0.000 0.894 160 D CB 1.811 42.611 40.800 -0.001 0.000 1.248 160 D HN 1.773 nan 8.370 nan 0.000 0.468 161 G N 0.472 109.299 108.800 0.046 0.000 2.674 161 G HA2 -0.152 3.422 3.960 -0.643 0.000 0.686 161 G HA3 -0.152 3.422 3.960 -0.643 0.000 0.686 161 G C -0.992 174.049 174.900 0.235 0.000 1.195 161 G CA -1.070 44.178 45.100 0.248 0.000 0.776 161 G HN 0.354 nan 8.290 nan 0.000 0.654 162 Y N 3.566 124.051 120.300 0.308 0.000 2.650 162 Y HA 0.357 4.520 4.550 -0.645 0.000 0.331 162 Y C 1.852 177.955 175.900 0.338 0.000 1.165 162 Y CA 1.112 59.354 58.100 0.236 0.000 1.473 162 Y CB 0.222 38.802 38.460 0.200 0.000 1.224 162 Y HN 0.887 nan 8.280 nan 0.000 0.533 163 R N 2.415 122.712 120.500 -0.338 0.000 3.875 163 R HA -0.265 3.689 4.340 -0.643 0.000 0.321 163 R C 1.326 177.492 176.300 -0.223 0.000 1.196 163 R CA 0.961 56.881 56.100 -0.300 0.000 0.868 163 R CB -2.282 27.762 30.300 -0.427 0.000 1.333 163 R HN 0.910 nan 8.270 nan 0.000 0.522 164 c N -3.508 114.703 118.600 -0.649 0.000 2.430 164 c HA 0.059 4.243 4.570 -0.643 0.000 0.288 164 c C 2.269 175.929 174.090 -0.716 0.000 1.448 164 c CA 0.475 55.911 56.329 -1.488 0.000 1.784 164 c CB -1.066 40.602 42.510 -1.405 0.000 1.776 164 c HN 0.564 nan 8.230 nan 0.000 0.547 165 G N -0.095 108.490 108.800 -0.358 0.000 2.623 165 G HA2 0.051 3.625 3.960 -0.643 0.000 0.214 165 G HA3 0.051 3.625 3.960 -0.643 0.000 0.214 165 G C 0.201 175.056 174.900 -0.075 0.000 1.138 165 G CA 0.279 45.270 45.100 -0.183 0.000 0.794 165 G HN 0.545 nan 8.290 nan 0.000 0.535 166 D N 1.876 122.272 120.400 -0.006 0.000 2.558 166 D HA 0.193 4.447 4.640 -0.643 0.000 0.221 166 D C 0.212 176.640 176.300 0.212 0.000 1.143 166 D CA 0.138 54.233 54.000 0.158 0.000 1.010 166 D CB 0.571 41.565 40.800 0.323 0.000 1.068 166 D HN 0.047 nan 8.370 nan 0.000 0.511 167 K N 0.888 121.359 120.400 0.120 0.000 2.298 167 K HA 0.150 4.084 4.320 -0.643 0.000 0.280 167 K C 0.887 177.564 176.600 0.128 0.000 1.032 167 K CA -0.331 56.040 56.287 0.139 0.000 0.958 167 K CB 0.771 33.314 32.500 0.071 0.000 0.978 167 K HN 0.270 nan 8.250 nan 0.000 0.472 168 T N -0.990 113.635 114.554 0.118 0.000 2.919 168 T HA 0.474 4.438 4.350 -0.643 0.000 0.302 168 T C 0.176 174.894 174.700 0.029 0.000 1.031 168 T CA -0.854 61.295 62.100 0.082 0.000 1.127 168 T CB 1.083 69.984 68.868 0.055 0.000 0.952 168 T HN 0.502 nan 8.240 nan 0.000 0.540 169 A N 3.166 125.997 122.820 0.018 0.000 2.337 169 A HA 0.791 4.725 4.320 -0.643 0.000 0.331 169 A C -0.279 177.287 177.584 -0.029 0.000 1.137 169 A CA -1.155 50.886 52.037 0.005 0.000 0.807 169 A CB 0.802 19.820 19.000 0.029 0.000 1.250 169 A HN 0.927 nan 8.150 nan 0.000 0.468 170 I N 1.279 121.842 120.570 -0.013 0.000 2.439 170 I HA 0.333 4.117 4.170 -0.643 0.000 0.285 170 I C -0.210 175.942 176.117 0.059 0.000 1.021 170 I CA -0.344 60.952 61.300 -0.007 0.000 1.091 170 I CB 1.888 39.864 38.000 -0.041 0.000 1.242 170 I HN 0.686 nan 8.210 nan 0.000 0.439 171 K N 6.748 127.192 120.400 0.072 0.000 2.235 171 K HA 0.635 4.569 4.320 -0.643 0.000 0.266 171 K C -0.871 175.813 176.600 0.141 0.000 0.980 171 K CA -0.615 55.739 56.287 0.111 0.000 0.849 171 K CB 1.644 34.191 32.500 0.079 0.000 1.098 171 K HN 0.480 nan 8.250 nan 0.000 0.445 172 V N 1.370 121.403 119.914 0.198 0.000 2.435 172 V HA 0.783 4.517 4.120 -0.643 0.000 0.290 172 V C -0.523 175.666 176.094 0.159 0.000 1.030 172 V CA -0.313 62.073 62.300 0.144 0.000 0.881 172 V CB 0.889 32.764 31.823 0.087 0.000 0.983 172 V HN 0.891 nan 8.190 nan 0.000 0.445 173 S N 2.239 117.931 115.700 -0.012 0.000 2.672 173 S HA 0.628 4.712 4.470 -0.643 0.000 0.271 173 S C -0.165 174.393 174.600 -0.070 0.000 1.171 173 S CA -0.234 58.010 58.200 0.074 0.000 0.817 173 S CB 1.178 64.438 63.200 0.100 0.000 1.150 173 S HN 1.846 nan 8.310 nan 0.000 0.478 174 N N -0.435 118.317 118.700 0.086 0.000 2.756 174 N HA -0.144 4.210 4.740 -0.643 0.000 0.248 174 N C -1.232 174.271 175.510 -0.013 0.000 1.062 174 N CA 0.342 53.420 53.050 0.047 0.000 0.696 174 N CB -1.919 36.563 38.487 -0.008 0.000 0.946 174 N HN 0.565 nan 8.380 nan 0.000 0.548 175 F N 0.384 120.355 119.950 0.036 0.000 2.529 175 F HA 0.432 4.575 4.527 -0.641 0.000 0.365 175 F C 1.349 176.944 175.800 -0.342 0.000 1.102 175 F CA 0.746 58.679 58.000 -0.111 0.000 1.271 175 F CB 0.770 39.747 39.000 -0.038 0.000 1.120 175 F HN 0.263 nan 8.300 nan 0.000 0.579 176 A N 3.435 126.012 122.820 -0.405 0.000 2.475 176 A HA 0.779 4.713 4.320 -0.643 0.000 0.301 176 A C -2.050 175.192 177.584 -0.570 0.000 1.059 176 A CA -0.649 51.138 52.037 -0.416 0.000 0.710 176 A CB 0.892 19.822 19.000 -0.117 0.000 1.288 176 A HN 0.611 nan 8.150 nan 0.000 0.408 177 Y N 1.021 121.401 120.300 0.134 0.000 2.363 177 Y HA 0.470 4.635 4.550 -0.642 0.000 0.325 177 Y C 0.119 176.062 175.900 0.072 0.000 0.984 177 Y CA -0.881 57.283 58.100 0.106 0.000 1.248 177 Y CB 1.656 40.180 38.460 0.107 0.000 1.116 177 Y HN 0.704 nan 8.280 nan 0.000 0.470 178 N N 3.627 122.416 118.700 0.148 0.000 2.457 178 N HA 0.273 4.627 4.740 -0.643 0.000 0.250 178 N C -1.326 174.217 175.510 0.056 0.000 0.982 178 N CA -0.536 52.570 53.050 0.094 0.000 0.941 178 N CB 0.813 39.334 38.487 0.058 0.000 1.120 178 N HN 0.755 nan 8.380 nan 0.000 0.505 179 L N 2.792 124.027 121.223 0.019 0.000 2.418 179 L HA 0.238 4.192 4.340 -0.643 0.000 0.274 179 L C -0.323 176.503 176.870 -0.072 0.000 1.135 179 L CA -0.143 54.648 54.840 -0.082 0.000 0.870 179 L CB 0.334 42.230 42.059 -0.272 0.000 1.154 179 L HN 0.574 nan 8.230 nan 0.000 0.462 180 D N 7.178 127.546 120.400 -0.054 0.000 2.359 180 D HA 0.279 4.533 4.640 -0.643 0.000 0.230 180 D C -1.641 174.611 176.300 -0.080 0.000 1.118 180 D CA -2.229 51.731 54.000 -0.067 0.000 0.844 180 D CB 1.396 42.179 40.800 -0.027 0.000 1.059 180 D HN 0.292 nan 8.370 nan 0.000 0.493 181 P HA -0.139 nan 4.420 nan 0.000 0.218 181 P C 0.360 177.572 177.300 -0.146 0.000 1.148 181 P CA 0.869 63.678 63.100 -0.485 0.000 0.822 181 P CB 0.374 31.350 31.700 -1.206 0.000 0.784 182 D N -0.174 120.143 120.400 -0.137 0.000 2.378 182 D HA -0.070 4.184 4.640 -0.643 0.000 0.222 182 D C 1.687 177.960 176.300 -0.045 0.000 0.980 182 D CA 1.041 54.990 54.000 -0.085 0.000 0.907 182 D CB -0.408 40.344 40.800 -0.078 0.000 0.899 182 D HN 0.318 nan 8.370 nan 0.000 0.527 183 S N -0.221 115.469 115.700 -0.018 0.000 2.634 183 S HA 0.009 4.093 4.470 -0.643 0.000 0.221 183 S C 0.497 175.017 174.600 -0.134 0.000 0.952 183 S CA -0.777 57.396 58.200 -0.046 0.000 0.930 183 S CB -0.745 62.448 63.200 -0.011 0.000 0.780 183 S HN 0.094 nan 8.310 nan 0.000 0.498 184 F N 4.111 123.845 119.950 -0.359 0.000 2.571 184 F HA 0.298 4.439 4.527 -0.644 0.000 0.390 184 F C 0.447 176.001 175.800 -0.409 0.000 1.043 184 F CA -0.141 57.455 58.000 -0.674 0.000 1.164 184 F CB 0.275 38.854 39.000 -0.702 0.000 1.049 184 F HN -0.028 nan 8.300 nan 0.000 0.552 185 K N 4.516 124.319 120.400 -0.996 0.000 2.288 185 K HA 0.467 4.401 4.320 -0.643 0.000 0.234 185 K C -1.101 174.830 176.600 -1.115 0.000 1.037 185 K CA -0.879 54.884 56.287 -0.874 0.000 0.914 185 K CB 1.665 33.869 32.500 -0.493 0.000 1.197 185 K HN 0.865 nan 8.250 nan 0.000 0.471 186 H N -3.476 115.199 119.070 -0.658 0.000 3.094 186 H HA 0.453 4.623 4.556 -0.643 0.000 0.346 186 H C -0.125 175.091 175.328 -0.187 0.000 1.238 186 H CA -0.882 54.909 56.048 -0.427 0.000 1.209 186 H CB 0.471 29.857 29.762 -0.628 0.000 1.911 186 H HN 0.639 nan 8.280 nan 0.000 0.540 187 G N 0.075 108.957 108.800 0.136 0.000 2.504 187 G HA2 0.159 3.733 3.960 -0.643 0.000 0.257 187 G HA3 0.159 3.733 3.960 -0.643 0.000 0.257 187 G C -0.583 174.443 174.900 0.210 0.000 1.451 187 G CA -0.618 44.550 45.100 0.112 0.000 1.059 187 G HN 0.749 nan 8.290 nan 0.000 0.550 188 D N 0.088 120.580 120.400 0.154 0.000 2.417 188 D HA 0.189 4.443 4.640 -0.643 0.000 0.250 188 D C 0.170 176.592 176.300 0.203 0.000 1.166 188 D CA 0.194 54.286 54.000 0.152 0.000 0.881 188 D CB 1.460 42.321 40.800 0.102 0.000 1.164 188 D HN -0.086 nan 8.370 nan 0.000 0.467 189 V N 3.781 123.807 119.914 0.188 0.000 2.427 189 V HA 0.069 3.803 4.120 -0.643 0.000 0.268 189 V C 1.448 177.639 176.094 0.163 0.000 1.046 189 V CA 0.029 62.448 62.300 0.198 0.000 0.970 189 V CB 0.900 32.792 31.823 0.115 0.000 1.001 189 V HN 0.679 nan 8.190 nan 0.000 0.476 190 T N 3.065 117.725 114.554 0.177 0.000 3.412 190 T HA 0.087 4.051 4.350 -0.643 0.000 0.193 190 T C 0.546 175.315 174.700 0.116 0.000 0.810 190 T CA -0.337 61.838 62.100 0.125 0.000 1.910 190 T CB -0.257 68.676 68.868 0.109 0.000 1.974 190 T HN 0.416 nan 8.240 nan 0.000 0.443 191 Q N 2.098 121.962 119.800 0.106 0.000 2.317 191 Q HA 0.404 4.358 4.340 -0.643 0.000 0.286 191 Q C -0.506 175.565 176.000 0.117 0.000 1.198 191 Q CA 0.242 56.099 55.803 0.090 0.000 0.973 191 Q CB 0.015 28.791 28.738 0.063 0.000 1.207 191 Q HN 0.564 nan 8.270 nan 0.000 0.416 192 S N 2.790 118.554 115.700 0.106 0.000 2.413 192 S HA 0.346 4.430 4.470 -0.643 0.000 0.170 192 S C -1.586 173.070 174.600 0.094 0.000 1.294 192 S CA -0.765 57.505 58.200 0.116 0.000 1.201 192 S CB 0.216 63.490 63.200 0.124 0.000 1.328 192 S HN 0.526 nan 8.310 nan 0.000 0.418 193 D N 1.550 122.005 120.400 0.091 0.000 2.601 193 D HA 0.502 4.756 4.640 -0.643 0.000 0.230 193 D C -0.661 175.695 176.300 0.094 0.000 1.106 193 D CA -0.548 53.501 54.000 0.082 0.000 0.873 193 D CB 1.393 42.232 40.800 0.066 0.000 1.515 193 D HN 0.389 nan 8.370 nan 0.000 0.468 194 R N 1.818 122.374 120.500 0.094 0.000 2.451 194 R HA 0.366 4.320 4.340 -0.643 0.000 0.307 194 R C -1.443 174.933 176.300 0.128 0.000 0.965 194 R CA -0.617 55.550 56.100 0.111 0.000 0.865 194 R CB 1.081 31.441 30.300 0.099 0.000 1.174 194 R HN 0.457 nan 8.270 nan 0.000 0.455 195 Q N 4.779 124.655 119.800 0.126 0.000 2.331 195 Q HA 0.247 4.201 4.340 -0.643 0.000 0.267 195 Q C -1.273 174.784 176.000 0.094 0.000 1.006 195 Q CA -0.990 54.873 55.803 0.102 0.000 0.818 195 Q CB 1.633 30.401 28.738 0.050 0.000 1.276 195 Q HN 0.598 nan 8.270 nan 0.000 0.450 196 L N 5.730 126.980 121.223 0.045 0.000 2.477 196 L HA 0.060 4.014 4.340 -0.643 0.000 0.272 196 L C 0.341 177.121 176.870 -0.150 0.000 1.157 196 L CA 0.596 55.319 54.840 -0.194 0.000 0.889 196 L CB 1.162 43.096 42.059 -0.208 0.000 1.158 196 L HN 0.714 nan 8.230 nan 0.000 0.473 197 V N 1.727 121.534 119.914 -0.177 0.000 2.627 197 V HA 0.398 4.132 4.120 -0.643 0.000 0.239 197 V C 0.590 176.614 176.094 -0.116 0.000 1.077 197 V CA 0.247 62.493 62.300 -0.088 0.000 1.103 197 V CB -0.312 31.510 31.823 -0.001 0.000 0.802 197 V HN 0.731 nan 8.190 nan 0.000 0.482 198 K N 0.709 120.996 120.400 -0.188 0.000 2.397 198 K HA 0.595 4.529 4.320 -0.643 0.000 0.253 198 K C -0.842 175.587 176.600 -0.285 0.000 0.932 198 K CA 0.086 56.251 56.287 -0.203 0.000 0.795 198 K CB 1.991 34.378 32.500 -0.189 0.000 1.159 198 K HN 0.303 nan 8.250 nan 0.000 0.424 199 T N 4.023 118.443 114.554 -0.224 0.000 3.060 199 T HA 0.336 4.300 4.350 -0.643 0.000 0.367 199 T C -0.954 173.633 174.700 -0.189 0.000 1.229 199 T CA -0.565 61.399 62.100 -0.227 0.000 1.104 199 T CB 0.105 68.858 68.868 -0.191 0.000 1.083 199 T HN 0.299 nan 8.240 nan 0.000 0.524 200 V N 6.089 125.879 119.914 -0.207 0.000 2.655 200 V HA 0.436 4.170 4.120 -0.643 0.000 0.300 200 V C 0.769 176.764 176.094 -0.165 0.000 1.044 200 V CA 0.034 62.230 62.300 -0.173 0.000 1.095 200 V CB 0.751 32.465 31.823 -0.182 0.000 0.952 200 V HN 0.775 nan 8.190 nan 0.000 0.485 201 V N 2.052 121.872 119.914 -0.156 0.000 3.158 201 V HA 1.170 4.904 4.120 -0.643 0.000 0.311 201 V C 0.024 175.995 176.094 -0.205 0.000 1.181 201 V CA 0.255 62.435 62.300 -0.199 0.000 1.054 201 V CB 1.732 33.428 31.823 -0.212 0.000 1.085 201 V HN 1.356 nan 8.190 nan 0.000 0.446 202 G N -0.260 108.337 108.800 -0.339 0.000 2.398 202 G HA2 0.370 3.944 3.960 -0.643 0.000 0.251 202 G HA3 0.370 3.944 3.960 -0.643 0.000 0.251 202 G C -2.389 172.173 174.900 -0.563 0.000 1.277 202 G CA -0.251 44.659 45.100 -0.317 0.000 0.927 202 G HN 1.153 nan 8.290 nan 0.000 0.477 203 W N -0.390 120.900 121.300 -0.017 0.000 3.107 203 W HA 0.719 4.993 4.660 -0.643 0.000 0.331 203 W C -0.127 176.383 176.519 -0.015 0.000 1.204 203 W CA -0.287 57.049 57.345 -0.015 0.000 1.184 203 W CB 2.612 32.063 29.460 -0.015 0.000 1.421 203 W HN 1.030 nan 8.180 nan 0.000 0.544 204 A N 2.144 125.117 122.820 0.256 0.000 2.328 204 A HA 0.701 4.635 4.320 -0.643 0.000 0.318 204 A C -1.264 176.393 177.584 0.121 0.000 1.347 204 A CA -0.586 51.535 52.037 0.139 0.000 0.842 204 A CB 0.320 19.371 19.000 0.086 0.000 1.148 204 A HN 0.413 nan 8.150 nan 0.000 0.499 205 V N 2.746 122.704 119.914 0.074 0.000 2.465 205 V HA 0.275 4.009 4.120 -0.643 0.000 0.279 205 V C 0.117 176.199 176.094 -0.020 0.000 1.045 205 V CA -0.548 61.763 62.300 0.018 0.000 0.938 205 V CB 1.359 33.170 31.823 -0.020 0.000 0.986 205 V HN 0.883 nan 8.190 nan 0.000 0.467 206 N N 3.293 121.977 118.700 -0.028 0.000 2.558 206 N HA 0.283 4.637 4.740 -0.643 0.000 0.242 206 N C 0.377 175.859 175.510 -0.046 0.000 0.979 206 N CA -0.416 52.606 53.050 -0.046 0.000 0.931 206 N CB 1.133 39.597 38.487 -0.039 0.000 1.122 206 N HN 0.596 nan 8.380 nan 0.000 0.508 207 D N 0.520 120.889 120.400 -0.051 0.000 2.144 207 D HA -0.081 4.173 4.640 -0.643 0.000 0.207 207 D C 0.260 176.537 176.300 -0.038 0.000 0.970 207 D CA 0.647 54.620 54.000 -0.045 0.000 0.853 207 D CB -0.608 40.165 40.800 -0.044 0.000 1.007 207 D HN 0.610 nan 8.370 nan 0.000 0.469 208 S N 1.723 117.399 115.700 -0.039 0.000 2.642 208 S HA -0.116 3.968 4.470 -0.643 0.000 0.308 208 S C -0.169 174.417 174.600 -0.023 0.000 1.255 208 S CA -0.337 57.845 58.200 -0.030 0.000 1.057 208 S CB 0.228 63.408 63.200 -0.033 0.000 0.785 208 S HN -0.067 nan 8.310 nan 0.000 0.500 209 D N 2.226 122.616 120.400 -0.017 0.000 2.482 209 D HA 0.366 4.620 4.640 -0.643 0.000 0.244 209 D C 0.201 176.497 176.300 -0.007 0.000 1.242 209 D CA 1.105 55.097 54.000 -0.012 0.000 1.097 209 D CB -0.251 40.543 40.800 -0.010 0.000 1.109 209 D HN 0.695 nan 8.370 nan 0.000 0.510 210 T N 0.851 115.401 114.554 -0.006 0.000 3.230 210 T HA 0.200 4.164 4.350 -0.643 0.000 0.390 210 T C -3.037 171.664 174.700 0.003 0.000 1.761 210 T CA -1.454 60.647 62.100 0.001 0.000 1.129 210 T CB 1.264 70.135 68.868 0.006 0.000 1.583 210 T HN -0.137 nan 8.240 nan 0.000 0.480 211 P HA 0.232 nan 4.420 nan 0.000 0.265 211 P C -1.006 176.308 177.300 0.023 0.000 1.193 211 P CA -0.030 63.080 63.100 0.016 0.000 0.765 211 P CB 0.646 32.358 31.700 0.021 0.000 0.823 212 Q N 1.680 121.493 119.800 0.022 0.000 2.316 212 Q HA 0.636 4.590 4.340 -0.643 0.000 0.264 212 Q C -0.835 175.208 176.000 0.072 0.000 0.987 212 Q CA -0.380 55.441 55.803 0.029 0.000 0.852 212 Q CB 1.437 30.155 28.738 -0.034 0.000 1.287 212 Q HN 0.477 nan 8.270 nan 0.000 0.448 213 S N 1.512 117.297 115.700 0.142 0.000 2.611 213 S HA 0.659 4.743 4.470 -0.643 0.000 0.268 213 S C -0.515 174.230 174.600 0.242 0.000 1.156 213 S CA 0.200 58.496 58.200 0.160 0.000 0.817 213 S CB 0.941 64.197 63.200 0.093 0.000 1.122 213 S HN 1.362 nan 8.310 nan 0.000 0.466 214 G N 0.907 109.801 108.800 0.156 0.000 2.132 214 G HA2 -0.176 3.398 3.960 -0.643 0.000 0.228 214 G HA3 -0.176 3.398 3.960 -0.643 0.000 0.228 214 G C -0.768 174.074 174.900 -0.096 0.000 1.000 214 G CA 0.455 45.573 45.100 0.030 0.000 0.693 214 G HN 0.728 nan 8.290 nan 0.000 0.515 215 Y N 0.544 120.855 120.300 0.019 0.000 2.361 215 Y HA 0.478 4.642 4.550 -0.643 0.000 0.337 215 Y C -0.126 175.787 175.900 0.022 0.000 0.965 215 Y CA -1.330 56.782 58.100 0.020 0.000 1.091 215 Y CB 1.626 40.098 38.460 0.021 0.000 1.182 215 Y HN 0.052 nan 8.280 nan 0.000 0.450 216 D N 2.626 123.100 120.400 0.123 0.000 2.264 216 D HA 0.218 4.472 4.640 -0.643 0.000 0.250 216 D C -0.209 176.151 176.300 0.100 0.000 1.113 216 D CA -0.013 54.040 54.000 0.089 0.000 0.871 216 D CB 2.192 43.023 40.800 0.051 0.000 1.167 216 D HN 0.259 nan 8.370 nan 0.000 0.447 217 V N 2.795 122.757 119.914 0.081 0.000 2.525 217 V HA 0.018 3.752 4.120 -0.643 0.000 0.326 217 V C 1.163 177.291 176.094 0.055 0.000 1.477 217 V CA -0.364 61.976 62.300 0.067 0.000 1.579 217 V CB -0.101 31.754 31.823 0.053 0.000 1.489 217 V HN 0.516 nan 8.190 nan 0.000 0.541 218 T N 2.228 116.818 114.554 0.060 0.000 2.791 218 T HA 0.334 4.298 4.350 -0.643 0.000 0.323 218 T C -0.523 174.215 174.700 0.064 0.000 1.082 218 T CA 0.329 62.465 62.100 0.060 0.000 1.084 218 T CB 0.694 69.596 68.868 0.058 0.000 0.992 218 T HN 0.427 nan 8.240 nan 0.000 0.547 219 L N 3.326 124.599 121.223 0.083 0.000 2.393 219 L HA 0.807 4.761 4.340 -0.643 0.000 0.260 219 L C -1.118 175.853 176.870 0.167 0.000 1.002 219 L CA -0.671 54.233 54.840 0.107 0.000 0.818 219 L CB 2.002 44.114 42.059 0.089 0.000 1.369 219 L HN 0.894 nan 8.230 nan 0.000 0.412 220 R N 2.831 123.449 120.500 0.197 0.000 2.626 220 R HA 0.756 4.710 4.340 -0.643 0.000 0.274 220 R C -1.867 174.613 176.300 0.300 0.000 1.031 220 R CA -0.789 55.435 56.100 0.207 0.000 0.898 220 R CB 1.574 31.928 30.300 0.090 0.000 1.222 220 R HN 0.741 nan 8.270 nan 0.000 0.455 221 Y N -1.917 118.430 120.300 0.078 0.000 2.750 221 Y HA 0.489 4.653 4.550 -0.643 0.000 0.335 221 Y C -2.007 173.972 175.900 0.131 0.000 1.252 221 Y CA -1.543 56.624 58.100 0.112 0.000 1.064 221 Y CB 1.000 39.544 38.460 0.140 0.000 1.321 221 Y HN 0.451 nan 8.280 nan 0.000 0.451 222 D N 1.669 122.176 120.400 0.179 0.000 2.303 222 D HA 0.369 4.623 4.640 -0.643 0.000 0.236 222 D C -0.169 176.243 176.300 0.188 0.000 1.068 222 D CA -0.224 53.808 54.000 0.053 0.000 0.830 222 D CB 1.886 42.727 40.800 0.067 0.000 1.109 222 D HN 0.772 nan 8.370 nan 0.000 0.496 223 T N -0.966 113.633 114.554 0.075 0.000 2.788 223 T HA 0.752 4.716 4.350 -0.643 0.000 0.280 223 T C 0.051 174.797 174.700 0.077 0.000 0.984 223 T CA -0.818 61.400 62.100 0.197 0.000 0.972 223 T CB 1.503 70.498 68.868 0.213 0.000 1.039 223 T HN 0.402 nan 8.240 nan 0.000 0.530 224 A N 0.253 123.117 122.820 0.074 0.000 2.547 224 A HA 0.681 4.615 4.320 -0.643 0.000 0.297 224 A C -0.571 177.054 177.584 0.067 0.000 1.056 224 A CA -0.896 51.158 52.037 0.028 0.000 0.688 224 A CB 1.621 20.590 19.000 -0.051 0.000 1.282 224 A HN 0.853 nan 8.150 nan 0.000 0.400 225 T N 2.232 116.827 114.554 0.069 0.000 3.050 225 T HA 0.366 4.330 4.350 -0.643 0.000 0.310 225 T C -0.832 173.942 174.700 0.124 0.000 0.978 225 T CA -0.407 61.753 62.100 0.100 0.000 1.013 225 T CB 0.656 69.585 68.868 0.102 0.000 1.000 225 T HN 0.642 nan 8.240 nan 0.000 0.447 226 N N 3.543 122.292 118.700 0.082 0.000 2.408 226 N HA 0.606 4.960 4.740 -0.643 0.000 0.280 226 N C -0.856 174.688 175.510 0.057 0.000 1.002 226 N CA -0.889 52.182 53.050 0.036 0.000 0.907 226 N CB 1.684 40.144 38.487 -0.045 0.000 1.161 226 N HN 0.608 nan 8.380 nan 0.000 0.488 227 W N 1.036 122.199 121.300 -0.229 0.000 3.062 227 W HA 0.643 4.917 4.660 -0.644 0.000 0.336 227 W C -1.206 175.088 176.519 -0.375 0.000 1.224 227 W CA -0.916 56.200 57.345 -0.381 0.000 1.159 227 W CB 0.540 29.772 29.460 -0.380 0.000 1.454 227 W HN 0.495 nan 8.180 nan 0.000 0.569 228 S N 0.705 116.141 115.700 -0.441 0.000 2.752 228 S HA 0.854 4.938 4.470 -0.643 0.000 0.284 228 S C -1.100 173.331 174.600 -0.281 0.000 1.189 228 S CA -1.036 56.851 58.200 -0.522 0.000 0.835 228 S CB 2.768 65.727 63.200 -0.403 0.000 1.192 228 S HN 0.912 nan 8.310 nan 0.000 0.506 229 K N -0.856 119.446 120.400 -0.164 0.000 2.675 229 K HA 0.533 4.467 4.320 -0.643 0.000 0.280 229 K C -1.355 175.316 176.600 0.119 0.000 0.993 229 K CA -0.594 55.745 56.287 0.085 0.000 0.863 229 K CB 0.955 33.594 32.500 0.233 0.000 1.438 229 K HN 0.956 nan 8.250 nan 0.000 0.389 230 T N -0.649 114.062 114.554 0.261 0.000 2.940 230 T HA 0.503 4.467 4.350 -0.643 0.000 0.288 230 T C -0.672 174.218 174.700 0.316 0.000 1.033 230 T CA -0.910 61.306 62.100 0.192 0.000 1.033 230 T CB 0.892 69.823 68.868 0.105 0.000 1.079 230 T HN 0.638 nan 8.240 nan 0.000 0.496 231 N N 1.030 119.864 118.700 0.223 0.000 2.479 231 N HA 0.327 4.681 4.740 -0.643 0.000 0.261 231 N C 0.651 176.223 175.510 0.103 0.000 0.979 231 N CA -0.772 52.447 53.050 0.282 0.000 0.930 231 N CB 1.554 40.238 38.487 0.330 0.000 1.172 231 N HN 0.638 nan 8.380 nan 0.000 0.499 232 T N 0.578 115.140 114.554 0.014 0.000 2.881 232 T HA -0.106 3.858 4.350 -0.643 0.000 0.270 232 T C -0.100 174.277 174.700 -0.539 0.000 1.068 232 T CA 1.635 63.564 62.100 -0.285 0.000 1.131 232 T CB -0.157 68.493 68.868 -0.362 0.000 0.871 232 T HN 0.421 nan 8.240 nan 0.000 0.479 233 Y N -1.510 118.839 120.300 0.081 0.000 2.857 233 Y HA 0.619 4.783 4.550 -0.643 0.000 0.318 233 Y C 1.433 177.373 175.900 0.066 0.000 1.313 233 Y CA -1.227 56.905 58.100 0.053 0.000 1.117 233 Y CB 0.624 39.099 38.460 0.025 0.000 1.344 233 Y HN -0.145 nan 8.280 nan 0.000 0.525 234 G N -0.404 108.543 108.800 0.244 0.000 2.887 234 G HA2 -0.025 3.549 3.960 -0.643 0.000 0.211 234 G HA3 -0.025 3.549 3.960 -0.643 0.000 0.211 234 G C 1.216 176.168 174.900 0.086 0.000 1.152 234 G CA 0.166 45.348 45.100 0.137 0.000 0.769 234 G HN 0.447 nan 8.290 nan 0.000 0.541 235 L N 2.491 123.742 121.223 0.048 0.000 2.042 235 L HA -0.129 3.825 4.340 -0.643 0.000 0.210 235 L C 3.032 179.894 176.870 -0.013 0.000 1.076 235 L CA 2.454 57.239 54.840 -0.093 0.000 0.749 235 L CB -0.745 41.207 42.059 -0.179 0.000 0.893 235 L HN 0.318 nan 8.230 nan 0.000 0.432 236 S N -1.293 114.485 115.700 0.129 0.000 2.423 236 S HA -0.292 3.792 4.470 -0.643 0.000 0.238 236 S C 1.709 176.468 174.600 0.265 0.000 1.028 236 S CA 1.535 59.900 58.200 0.276 0.000 1.000 236 S CB -0.875 62.619 63.200 0.489 0.000 0.797 236 S HN 0.671 nan 8.310 nan 0.000 0.487 237 E N 1.117 121.421 120.200 0.174 0.000 2.204 237 E HA -0.045 3.919 4.350 -0.643 0.000 0.195 237 E C 1.924 178.617 176.600 0.155 0.000 0.990 237 E CA 0.915 57.405 56.400 0.151 0.000 0.821 237 E CB -0.046 29.720 29.700 0.110 0.000 0.750 237 E HN 0.595 nan 8.360 nan 0.000 0.477 238 K N 0.593 121.077 120.400 0.141 0.000 2.360 238 K HA 0.089 4.023 4.320 -0.643 0.000 0.196 238 K C 0.495 177.260 176.600 0.274 0.000 1.049 238 K CA -0.016 56.393 56.287 0.203 0.000 1.049 238 K CB 1.187 33.830 32.500 0.238 0.000 0.881 238 K HN 0.001 nan 8.250 nan 0.000 0.542 239 V N 1.376 121.425 119.914 0.225 0.000 2.649 239 V HA 0.325 4.059 4.120 -0.643 0.000 0.292 239 V C -0.120 176.131 176.094 0.261 0.000 1.055 239 V CA -0.127 62.321 62.300 0.248 0.000 1.023 239 V CB 1.199 33.097 31.823 0.126 0.000 0.992 239 V HN 0.286 nan 8.190 nan 0.000 0.480 240 T N 1.836 116.525 114.554 0.225 0.000 2.831 240 T HA 0.630 4.594 4.350 -0.643 0.000 0.287 240 T C -0.206 174.602 174.700 0.181 0.000 1.070 240 T CA -0.334 61.896 62.100 0.216 0.000 1.010 240 T CB 1.706 70.678 68.868 0.173 0.000 1.264 240 T HN 1.025 nan 8.240 nan 0.000 0.532 241 T N -0.393 114.275 114.554 0.189 0.000 2.861 241 T HA 0.403 4.367 4.350 -0.643 0.000 0.287 241 T C 0.813 175.599 174.700 0.144 0.000 1.003 241 T CA -0.751 61.456 62.100 0.178 0.000 0.977 241 T CB 1.585 70.637 68.868 0.307 0.000 0.996 241 T HN 0.808 nan 8.240 nan 0.000 0.448 242 K N 3.068 123.534 120.400 0.110 0.000 2.148 242 K HA 0.020 3.954 4.320 -0.643 0.000 0.204 242 K C 0.112 176.767 176.600 0.091 0.000 1.050 242 K CA 0.999 57.338 56.287 0.086 0.000 0.942 242 K CB 0.119 32.656 32.500 0.062 0.000 0.724 242 K HN 0.548 nan 8.250 nan 0.000 0.446 243 N N 1.379 120.151 118.700 0.119 0.000 2.238 243 N HA 0.083 4.437 4.740 -0.643 0.000 0.302 243 N C -1.550 174.062 175.510 0.170 0.000 1.072 243 N CA -0.615 52.506 53.050 0.118 0.000 0.792 243 N CB 1.862 40.407 38.487 0.096 0.000 1.425 243 N HN 0.098 nan 8.380 nan 0.000 0.478 244 K N 0.628 121.087 120.400 0.097 0.000 2.448 244 K HA 0.311 4.245 4.320 -0.643 0.000 0.278 244 K C -0.603 176.059 176.600 0.102 0.000 1.009 244 K CA 0.043 56.351 56.287 0.034 0.000 0.995 244 K CB -0.091 32.401 32.500 -0.012 0.000 0.917 244 K HN 0.485 nan 8.250 nan 0.000 0.481 245 F N -1.334 118.611 119.950 -0.008 0.000 2.599 245 F HA 0.495 4.636 4.527 -0.644 0.000 0.311 245 F C -0.896 174.879 175.800 -0.041 0.000 1.076 245 F CA -1.539 56.442 58.000 -0.032 0.000 0.937 245 F CB 1.475 40.444 39.000 -0.050 0.000 1.282 245 F HN 0.275 nan 8.300 nan 0.000 0.460 246 K N 2.758 123.244 120.400 0.143 0.000 2.297 246 K HA 0.028 3.962 4.320 -0.643 0.000 0.286 246 K C -0.425 176.281 176.600 0.177 0.000 1.053 246 K CA -0.543 55.776 56.287 0.053 0.000 0.940 246 K CB 0.760 33.278 32.500 0.030 0.000 1.019 246 K HN 0.691 nan 8.250 nan 0.000 0.475 247 W N 6.642 127.862 121.300 -0.134 0.000 2.314 247 W HA -0.012 4.262 4.660 -0.643 0.000 0.339 247 W C -1.977 174.440 176.519 -0.170 0.000 1.293 247 W CA -1.230 56.036 57.345 -0.133 0.000 1.288 247 W CB 0.228 29.473 29.460 -0.358 0.000 1.186 247 W HN 0.469 nan 8.180 nan 0.000 0.566 248 P HA -0.038 nan 4.420 nan 0.000 0.270 248 P C -0.761 176.488 177.300 -0.085 0.000 1.223 248 P CA -0.209 62.689 63.100 -0.337 0.000 0.785 248 P CB 0.857 32.071 31.700 -0.809 0.000 0.923 249 L N 2.691 123.888 121.223 -0.043 0.000 2.288 249 L HA 0.216 4.170 4.340 -0.643 0.000 0.283 249 L C -0.621 176.273 176.870 0.041 0.000 1.072 249 L CA -0.475 54.382 54.840 0.028 0.000 0.862 249 L CB 0.157 42.216 42.059 0.001 0.000 1.245 249 L HN 0.007 nan 8.230 nan 0.000 0.432 250 V N 5.974 125.943 119.914 0.092 0.000 2.465 250 V HA 0.770 4.504 4.120 -0.643 0.000 0.279 250 V C 1.130 177.260 176.094 0.061 0.000 1.045 250 V CA 0.408 62.722 62.300 0.023 0.000 0.938 250 V CB 0.355 32.108 31.823 -0.117 0.000 0.986 250 V HN 1.044 nan 8.190 nan 0.000 0.467 251 G N 4.867 113.680 108.800 0.021 0.000 2.547 251 G HA2 -0.246 3.328 3.960 -0.643 0.000 0.271 251 G HA3 -0.246 3.328 3.960 -0.643 0.000 0.271 251 G C 0.471 175.403 174.900 0.053 0.000 1.209 251 G CA 0.641 45.769 45.100 0.047 0.000 0.959 251 G HN 0.660 nan 8.290 nan 0.000 0.563 252 E N 0.289 120.530 120.200 0.069 0.000 2.447 252 E HA 0.145 4.109 4.350 -0.643 0.000 0.204 252 E C 1.241 177.895 176.600 0.090 0.000 0.977 252 E CA 0.561 56.996 56.400 0.058 0.000 0.950 252 E CB 0.269 30.000 29.700 0.052 0.000 0.975 252 E HN 0.776 nan 8.360 nan 0.000 0.496 253 T N 0.795 115.432 114.554 0.139 0.000 2.734 253 T HA 0.041 4.005 4.350 -0.643 0.000 0.269 253 T C 0.160 174.937 174.700 0.128 0.000 0.964 253 T CA -0.040 62.180 62.100 0.201 0.000 1.226 253 T CB 0.215 69.210 68.868 0.211 0.000 0.910 253 T HN -0.058 nan 8.240 nan 0.000 0.534 254 E N 2.445 122.650 120.200 0.008 0.000 2.418 254 E HA 0.362 4.326 4.350 -0.643 0.000 0.261 254 E C -0.174 176.414 176.600 -0.020 0.000 1.070 254 E CA -0.163 56.124 56.400 -0.189 0.000 0.931 254 E CB 0.552 29.804 29.700 -0.747 0.000 0.954 254 E HN 0.610 nan 8.360 nan 0.000 0.439 255 L N 1.058 122.267 121.223 -0.023 0.000 2.445 255 L HA 0.288 4.242 4.340 -0.643 0.000 0.262 255 L C -0.479 176.382 176.870 -0.014 0.000 0.974 255 L CA -0.546 54.309 54.840 0.026 0.000 0.822 255 L CB 2.266 44.372 42.059 0.079 0.000 1.339 255 L HN 0.360 nan 8.230 nan 0.000 0.409 256 S N 3.360 119.049 115.700 -0.019 0.000 2.130 256 S HA 0.623 4.707 4.470 -0.643 0.000 0.165 256 S C -0.823 173.721 174.600 -0.093 0.000 1.677 256 S CA -0.323 57.854 58.200 -0.038 0.000 1.227 256 S CB -0.224 62.971 63.200 -0.009 0.000 1.115 256 S HN 0.395 nan 8.310 nan 0.000 0.452 257 I N 3.313 123.780 120.570 -0.172 0.000 2.498 257 I HA 0.456 4.240 4.170 -0.643 0.000 0.290 257 I C -0.416 175.545 176.117 -0.261 0.000 1.032 257 I CA -0.793 60.288 61.300 -0.365 0.000 1.073 257 I CB 2.176 39.702 38.000 -0.791 0.000 1.251 257 I HN 0.498 nan 8.210 nan 0.000 0.426 258 E N 6.868 126.929 120.200 -0.232 0.000 2.176 258 E HA 0.511 4.475 4.350 -0.643 0.000 0.267 258 E C -1.205 175.224 176.600 -0.285 0.000 0.893 258 E CA -0.802 55.463 56.400 -0.225 0.000 0.761 258 E CB 1.972 31.597 29.700 -0.126 0.000 1.133 258 E HN 0.310 nan 8.360 nan 0.000 0.409 259 I N 2.777 123.045 120.570 -0.504 0.000 2.396 259 I HA 0.217 4.001 4.170 -0.643 0.000 0.289 259 I C 0.632 176.561 176.117 -0.314 0.000 1.056 259 I CA -0.329 60.676 61.300 -0.491 0.000 1.365 259 I CB 0.302 37.744 38.000 -0.929 0.000 1.407 259 I HN 0.768 nan 8.210 nan 0.000 0.509 260 A N 5.835 128.577 122.820 -0.130 0.000 2.425 260 A HA 0.598 4.532 4.320 -0.643 0.000 0.249 260 A C 0.589 178.171 177.584 -0.004 0.000 1.084 260 A CA -0.220 51.788 52.037 -0.049 0.000 0.781 260 A CB 0.322 19.317 19.000 -0.009 0.000 1.019 260 A HN 0.874 nan 8.150 nan 0.000 0.490 261 A N 1.572 124.408 122.820 0.026 0.000 2.259 261 A HA 0.501 4.435 4.320 -0.643 0.000 0.278 261 A C 0.913 178.540 177.584 0.072 0.000 1.107 261 A CA 0.224 52.302 52.037 0.069 0.000 0.828 261 A CB -0.261 18.782 19.000 0.072 0.000 1.111 261 A HN 1.828 nan 8.150 nan 0.000 0.498 262 N N -1.268 117.485 118.700 0.087 0.000 2.708 262 N HA -0.192 4.162 4.740 -0.643 0.000 0.251 262 N C -0.241 175.319 175.510 0.083 0.000 1.017 262 N CA 1.695 54.794 53.050 0.082 0.000 0.742 262 N CB -1.009 37.516 38.487 0.063 0.000 0.943 262 N HN 0.774 nan 8.380 nan 0.000 0.539 263 Q N -0.475 119.386 119.800 0.102 0.000 2.309 263 Q HA 0.347 4.301 4.340 -0.643 0.000 0.273 263 Q C -0.908 175.177 176.000 0.140 0.000 1.040 263 Q CA -0.651 55.211 55.803 0.098 0.000 0.834 263 Q CB 1.505 30.283 28.738 0.067 0.000 1.345 263 Q HN 0.272 nan 8.270 nan 0.000 0.414 264 S N 3.038 118.820 115.700 0.137 0.000 2.573 264 S HA -0.100 3.984 4.470 -0.643 0.000 0.297 264 S C 0.728 175.464 174.600 0.227 0.000 1.280 264 S CA 0.074 58.384 58.200 0.184 0.000 1.061 264 S CB 0.273 63.559 63.200 0.142 0.000 0.812 264 S HN 0.831 nan 8.310 nan 0.000 0.500 265 W N 4.749 126.113 121.300 0.108 0.000 2.402 265 W HA -0.099 4.175 4.660 -0.643 0.000 0.286 265 W C 1.784 178.389 176.519 0.143 0.000 1.221 265 W CA 1.090 58.512 57.345 0.128 0.000 1.257 265 W CB -0.661 28.888 29.460 0.147 0.000 1.120 265 W HN 0.906 nan 8.180 nan 0.000 0.551 266 A N 0.253 123.227 122.820 0.256 0.000 2.206 266 A HA -0.088 3.846 4.320 -0.643 0.000 0.211 266 A C 1.804 179.410 177.584 0.036 0.000 1.158 266 A CA 1.481 53.602 52.037 0.140 0.000 0.761 266 A CB -0.825 18.283 19.000 0.180 0.000 0.801 266 A HN 0.282 nan 8.150 nan 0.000 0.473 267 S N -1.529 114.186 115.700 0.025 0.000 2.557 267 S HA 0.207 4.291 4.470 -0.643 0.000 0.223 267 S C 0.376 174.943 174.600 -0.055 0.000 0.969 267 S CA -0.328 57.867 58.200 -0.007 0.000 0.927 267 S CB -0.033 63.181 63.200 0.023 0.000 0.806 267 S HN 0.526 nan 8.310 nan 0.000 0.489 268 Q N 1.415 121.151 119.800 -0.107 0.000 2.788 268 Q HA 0.409 4.363 4.340 -0.643 0.000 0.261 268 Q C -0.642 175.243 176.000 -0.193 0.000 1.029 268 Q CA -0.348 55.385 55.803 -0.117 0.000 0.848 268 Q CB 0.710 29.399 28.738 -0.081 0.000 1.185 268 Q HN 0.306 nan 8.270 nan 0.000 0.482 269 N N 0.567 119.097 118.700 -0.283 0.000 2.203 269 N HA 0.207 4.561 4.740 -0.643 0.000 0.207 269 N C 0.125 175.209 175.510 -0.710 0.000 1.130 269 N CA 0.292 53.132 53.050 -0.350 0.000 0.861 269 N CB 1.786 40.142 38.487 -0.219 0.000 1.005 269 N HN 0.550 nan 8.380 nan 0.000 0.507 270 G N -1.478 106.588 108.800 -1.224 0.000 2.313 270 G HA2 0.481 4.055 3.960 -0.643 0.000 0.296 270 G HA3 0.481 4.055 3.960 -0.643 0.000 0.296 270 G C -1.165 172.790 174.900 -1.575 0.000 1.356 270 G CA -0.140 43.819 45.100 -1.903 0.000 0.833 270 G HN 0.290 nan 8.290 nan 0.000 0.552 271 G N -1.759 106.159 108.800 -1.470 0.000 2.349 271 G HA2 0.742 4.316 3.960 -0.643 0.000 0.294 271 G HA3 0.742 4.316 3.960 -0.643 0.000 0.294 271 G C -1.349 173.415 174.900 -0.225 0.000 1.380 271 G CA 0.785 45.574 45.100 -0.518 0.000 0.811 271 G HN 1.873 nan 8.290 nan 0.000 0.519 272 S N -1.116 114.575 115.700 -0.016 0.000 2.592 272 S HA 0.724 4.808 4.470 -0.643 0.000 0.275 272 S C -1.075 173.552 174.600 0.046 0.000 1.169 272 S CA 0.229 58.441 58.200 0.019 0.000 0.958 272 S CB 1.757 64.928 63.200 -0.048 0.000 1.095 272 S HN 1.336 nan 8.310 nan 0.000 0.471 273 T N 2.181 116.773 114.554 0.064 0.000 2.909 273 T HA 0.795 4.759 4.350 -0.643 0.000 0.299 273 T C -1.212 173.505 174.700 0.029 0.000 1.073 273 T CA -0.216 61.912 62.100 0.046 0.000 0.999 273 T CB 1.626 70.529 68.868 0.060 0.000 1.098 273 T HN 0.914 nan 8.240 nan 0.000 0.477 274 T N 0.892 115.455 114.554 0.015 0.000 2.881 274 T HA 0.673 4.637 4.350 -0.643 0.000 0.291 274 T C -0.714 173.985 174.700 -0.002 0.000 0.990 274 T CA -0.677 61.428 62.100 0.009 0.000 0.976 274 T CB 1.361 70.231 68.868 0.003 0.000 0.970 274 T HN 0.526 nan 8.240 nan 0.000 0.438 275 T N 2.474 117.019 114.554 -0.015 0.000 2.829 275 T HA 0.483 4.447 4.350 -0.643 0.000 0.280 275 T C 0.115 174.753 174.700 -0.103 0.000 0.999 275 T CA -0.799 61.275 62.100 -0.044 0.000 0.983 275 T CB 1.468 70.312 68.868 -0.040 0.000 0.968 275 T HN 0.642 nan 8.240 nan 0.000 0.446 276 S N 3.669 119.312 115.700 -0.094 0.000 2.498 276 S HA 0.251 4.335 4.470 -0.643 0.000 0.314 276 S C 0.202 174.692 174.600 -0.184 0.000 1.141 276 S CA -0.629 57.492 58.200 -0.132 0.000 1.087 276 S CB -0.482 62.683 63.200 -0.058 0.000 1.178 276 S HN 0.332 nan 8.310 nan 0.000 0.533 277 L N 2.325 123.318 121.223 -0.383 0.000 2.744 277 L HA 0.621 4.575 4.340 -0.643 0.000 0.218 277 L C 0.761 177.528 176.870 -0.172 0.000 1.190 277 L CA 0.091 54.741 54.840 -0.317 0.000 0.869 277 L CB 0.341 42.127 42.059 -0.456 0.000 1.652 277 L HN 0.685 nan 8.230 nan 0.000 0.519 278 S N -0.735 114.956 115.700 -0.015 0.000 2.441 278 S HA 0.308 4.392 4.470 -0.643 0.000 0.187 278 S C -0.761 173.917 174.600 0.129 0.000 0.917 278 S CA -0.916 57.338 58.200 0.090 0.000 1.078 278 S CB 0.277 63.505 63.200 0.047 0.000 1.379 278 S HN 0.440 nan 8.310 nan 0.000 0.399 279 Q N 1.458 121.386 119.800 0.212 0.000 2.524 279 Q HA 0.682 4.636 4.340 -0.643 0.000 0.246 279 Q C -0.092 175.968 176.000 0.101 0.000 1.063 279 Q CA 0.693 56.589 55.803 0.154 0.000 0.945 279 Q CB 0.883 29.715 28.738 0.158 0.000 1.292 279 Q HN 0.823 nan 8.270 nan 0.000 0.518 280 S N 0.457 116.202 115.700 0.075 0.000 2.596 280 S HA 0.833 4.917 4.470 -0.643 0.000 0.270 280 S C -2.068 172.561 174.600 0.049 0.000 1.155 280 S CA -0.451 57.784 58.200 0.058 0.000 0.827 280 S CB 1.500 64.731 63.200 0.051 0.000 1.130 280 S HN 0.559 nan 8.310 nan 0.000 0.467 281 V N 2.324 122.266 119.914 0.046 0.000 3.108 281 V HA 0.675 4.409 4.120 -0.643 0.000 0.287 281 V C -1.715 174.409 176.094 0.049 0.000 1.436 281 V CA -0.630 61.696 62.300 0.042 0.000 1.001 281 V CB 2.306 34.151 31.823 0.035 0.000 1.141 281 V HN 0.961 nan 8.190 nan 0.000 0.443 282 R N 6.058 126.587 120.500 0.048 0.000 2.412 282 R HA 0.625 4.579 4.340 -0.643 0.000 0.304 282 R C -2.595 173.742 176.300 0.062 0.000 1.066 282 R CA -1.310 54.826 56.100 0.060 0.000 0.923 282 R CB 1.821 32.150 30.300 0.049 0.000 1.156 282 R HN 0.665 nan 8.270 nan 0.000 0.513 283 P HA 0.259 nan 4.420 nan 0.000 0.276 283 P C -0.969 176.373 177.300 0.070 0.000 1.261 283 P CA -0.369 62.770 63.100 0.064 0.000 0.800 283 P CB 1.424 33.162 31.700 0.064 0.000 1.066 284 T N -0.220 114.369 114.554 0.058 0.000 3.446 284 T HA 0.184 4.148 4.350 -0.643 0.000 0.289 284 T C -0.508 174.219 174.700 0.045 0.000 1.203 284 T CA -0.385 61.748 62.100 0.055 0.000 1.645 284 T CB 0.060 68.957 68.868 0.048 0.000 0.841 284 T HN 0.340 nan 8.240 nan 0.000 0.617 285 V N 4.917 124.856 119.914 0.042 0.000 2.408 285 V HA 0.478 4.212 4.120 -0.643 0.000 0.267 285 V C -2.199 173.908 176.094 0.022 0.000 1.047 285 V CA -2.264 60.057 62.300 0.036 0.000 0.937 285 V CB 0.820 32.666 31.823 0.039 0.000 0.999 285 V HN 0.337 nan 8.190 nan 0.000 0.472 286 P HA 0.066 nan 4.420 nan 0.000 0.270 286 P C -0.195 177.106 177.300 0.003 0.000 1.221 286 P CA 0.060 63.168 63.100 0.013 0.000 0.788 286 P CB 0.455 32.163 31.700 0.013 0.000 0.904 287 A N 2.408 125.227 122.820 -0.001 0.000 2.565 287 A HA -0.021 3.913 4.320 -0.643 0.000 0.237 287 A C 0.847 178.421 177.584 -0.016 0.000 1.053 287 A CA 0.023 52.055 52.037 -0.009 0.000 0.755 287 A CB -0.776 18.220 19.000 -0.007 0.000 0.980 287 A HN 0.657 nan 8.150 nan 0.000 0.506 288 R N 0.418 120.903 120.500 -0.024 0.000 3.422 288 R HA -0.144 3.810 4.340 -0.643 0.000 0.267 288 R C -0.270 176.006 176.300 -0.040 0.000 1.074 288 R CA 0.935 57.015 56.100 -0.034 0.000 0.718 288 R CB -2.801 27.481 30.300 -0.030 0.000 1.157 288 R HN 0.641 nan 8.270 nan 0.000 0.440 289 S N -0.483 115.196 115.700 -0.036 0.000 2.685 289 S HA 0.685 4.769 4.470 -0.643 0.000 0.282 289 S C -0.585 173.996 174.600 -0.031 0.000 1.159 289 S CA -1.121 57.057 58.200 -0.036 0.000 0.833 289 S CB 2.589 65.783 63.200 -0.010 0.000 1.151 289 S HN 0.389 nan 8.310 nan 0.000 0.485 290 K N 0.164 120.551 120.400 -0.022 0.000 2.433 290 K HA 0.823 4.757 4.320 -0.643 0.000 0.252 290 K C -1.331 175.400 176.600 0.217 0.000 1.015 290 K CA -0.995 55.320 56.287 0.048 0.000 0.860 290 K CB 1.458 33.880 32.500 -0.131 0.000 1.359 290 K HN 0.704 nan 8.250 nan 0.000 0.452 291 I N -2.475 118.318 120.570 0.371 0.000 2.582 291 I HA 0.431 4.215 4.170 -0.643 0.000 0.292 291 I C -2.791 173.492 176.117 0.277 0.000 1.066 291 I CA -2.845 58.646 61.300 0.318 0.000 1.053 291 I CB 2.421 40.509 38.000 0.147 0.000 1.241 291 I HN 0.414 nan 8.210 nan 0.000 0.421 292 P HA 0.108 nan 4.420 nan 0.000 0.274 292 P C -0.168 176.982 177.300 -0.249 0.000 1.291 292 P CA 0.035 62.874 63.100 -0.436 0.000 0.815 292 P CB 1.048 32.541 31.700 -0.345 0.000 0.897 293 V N 1.454 121.210 119.914 -0.263 0.000 2.716 293 V HA 0.704 4.438 4.120 -0.643 0.000 0.304 293 V C -0.185 175.798 176.094 -0.186 0.000 1.053 293 V CA -0.791 61.415 62.300 -0.156 0.000 0.984 293 V CB 1.896 33.664 31.823 -0.091 0.000 1.021 293 V HN 0.487 nan 8.190 nan 0.000 0.467 294 K N 3.280 123.601 120.400 -0.133 0.000 2.543 294 K HA 0.686 4.620 4.320 -0.643 0.000 0.255 294 K C -1.973 174.558 176.600 -0.115 0.000 0.934 294 K CA -0.773 55.431 56.287 -0.138 0.000 0.810 294 K CB 2.287 34.707 32.500 -0.134 0.000 1.315 294 K HN 0.868 nan 8.250 nan 0.000 0.433 295 I N 3.128 123.610 120.570 -0.146 0.000 2.468 295 I HA 0.261 4.045 4.170 -0.643 0.000 0.285 295 I C -0.550 175.427 176.117 -0.234 0.000 1.039 295 I CA -0.766 60.436 61.300 -0.164 0.000 1.074 295 I CB 2.015 39.905 38.000 -0.184 0.000 1.228 295 I HN 0.564 nan 8.210 nan 0.000 0.436 296 E N 6.445 126.517 120.200 -0.213 0.000 2.266 296 E HA 0.617 4.581 4.350 -0.643 0.000 0.277 296 E C -1.096 175.207 176.600 -0.496 0.000 1.018 296 E CA -0.651 55.532 56.400 -0.361 0.000 0.840 296 E CB 2.039 31.543 29.700 -0.327 0.000 1.082 296 E HN 0.426 nan 8.360 nan 0.000 0.395 297 L N 2.938 123.747 121.223 -0.689 0.000 2.365 297 L HA 0.523 4.477 4.340 -0.643 0.000 0.273 297 L C -0.961 175.548 176.870 -0.601 0.000 1.000 297 L CA -0.962 53.476 54.840 -0.670 0.000 0.819 297 L CB 0.666 42.133 42.059 -0.987 0.000 1.284 297 L HN 0.515 nan 8.230 nan 0.000 0.418 298 Y N 0.930 121.110 120.300 -0.200 0.000 2.562 298 Y HA 0.558 4.722 4.550 -0.643 0.000 0.343 298 Y C -0.209 175.520 175.900 -0.286 0.000 1.025 298 Y CA -0.881 57.020 58.100 -0.331 0.000 1.082 298 Y CB 2.313 40.373 38.460 -0.667 0.000 1.264 298 Y HN 0.402 nan 8.280 nan 0.000 0.478 299 K N 1.626 122.009 120.400 -0.027 0.000 2.578 299 K HA 0.860 4.794 4.320 -0.643 0.000 0.250 299 K C -1.797 174.818 176.600 0.025 0.000 0.955 299 K CA -0.421 55.851 56.287 -0.025 0.000 0.825 299 K CB 1.091 33.587 32.500 -0.005 0.000 1.151 299 K HN 0.816 nan 8.250 nan 0.000 0.432 300 A N 3.193 126.054 122.820 0.069 0.000 2.469 300 A HA 0.754 4.688 4.320 -0.643 0.000 0.299 300 A C -1.829 175.832 177.584 0.128 0.000 1.098 300 A CA -0.676 51.438 52.037 0.128 0.000 0.737 300 A CB 1.439 20.568 19.000 0.215 0.000 1.312 300 A HN 0.844 nan 8.150 nan 0.000 0.414 301 D N -0.542 119.926 120.400 0.114 0.000 2.717 301 D HA 0.556 4.810 4.640 -0.643 0.000 0.223 301 D C -0.771 175.594 176.300 0.109 0.000 1.240 301 D CA -0.370 53.685 54.000 0.091 0.000 0.801 301 D CB 0.959 41.783 40.800 0.040 0.000 1.556 301 D HN 0.760 nan 8.370 nan 0.000 0.462 302 I N -2.336 118.303 120.570 0.114 0.000 2.934 302 I HA 0.860 4.644 4.170 -0.643 0.000 0.306 302 I C -1.160 175.005 176.117 0.080 0.000 1.110 302 I CA -0.795 60.610 61.300 0.175 0.000 1.019 302 I CB 1.519 39.732 38.000 0.355 0.000 1.227 302 I HN 0.426 nan 8.210 nan 0.000 0.434 303 S N 4.012 119.796 115.700 0.139 0.000 2.668 303 S HA 0.784 4.868 4.470 -0.643 0.000 0.277 303 S C -1.528 173.208 174.600 0.227 0.000 1.170 303 S CA -0.543 57.689 58.200 0.054 0.000 0.994 303 S CB 1.423 64.640 63.200 0.027 0.000 1.051 303 S HN 0.772 nan 8.310 nan 0.000 0.484 304 Y N 0.246 120.748 120.300 0.336 0.000 2.521 304 Y HA 0.659 4.823 4.550 -0.644 0.000 0.328 304 Y C -3.431 172.708 175.900 0.397 0.000 1.151 304 Y CA -2.649 55.642 58.100 0.318 0.000 1.054 304 Y CB 0.396 39.030 38.460 0.289 0.000 1.338 304 Y HN 0.331 nan 8.280 nan 0.000 0.453 305 P HA 0.112 nan 4.420 nan 0.000 0.271 305 P C -1.124 176.490 177.300 0.523 0.000 1.216 305 P CA 0.498 63.827 63.100 0.382 0.000 0.771 305 P CB 0.756 32.578 31.700 0.203 0.000 0.864 306 Y N -0.248 120.338 120.300 0.477 0.000 2.654 306 Y HA 0.793 4.957 4.550 -0.644 0.000 0.327 306 Y C -0.388 175.641 175.900 0.215 0.000 1.122 306 Y CA -1.382 56.977 58.100 0.432 0.000 1.227 306 Y CB 1.570 40.527 38.460 0.828 0.000 1.370 306 Y HN 0.408 nan 8.280 nan 0.000 0.528 307 E N 1.167 121.495 120.200 0.213 0.000 2.506 307 E HA 0.321 4.285 4.350 -0.643 0.000 0.308 307 E C -2.330 174.226 176.600 -0.073 0.000 0.931 307 E CA -0.423 56.039 56.400 0.104 0.000 0.800 307 E CB 1.269 30.937 29.700 -0.053 0.000 1.292 307 E HN 0.617 nan 8.360 nan 0.000 0.401 308 F N 1.682 121.728 119.950 0.159 0.000 2.557 308 F HA 0.537 4.678 4.527 -0.643 0.000 0.336 308 F C 0.417 176.185 175.800 -0.054 0.000 1.058 308 F CA -0.830 57.170 58.000 0.000 0.000 0.988 308 F CB 1.071 39.990 39.000 -0.135 0.000 1.275 308 F HN 0.086 nan 8.300 nan 0.000 0.488 309 K N 1.330 121.810 120.400 0.133 0.000 2.235 309 K HA 0.662 4.596 4.320 -0.643 0.000 0.266 309 K C -0.918 175.708 176.600 0.043 0.000 0.980 309 K CA -0.536 55.785 56.287 0.058 0.000 0.849 309 K CB 1.567 34.083 32.500 0.025 0.000 1.098 309 K HN 0.636 nan 8.250 nan 0.000 0.445 310 A N 3.487 126.332 122.820 0.042 0.000 2.249 310 A HA 0.279 4.213 4.320 -0.643 0.000 0.314 310 A C -0.561 177.089 177.584 0.110 0.000 1.290 310 A CA -0.699 51.376 52.037 0.065 0.000 0.893 310 A CB 0.210 19.257 19.000 0.079 0.000 1.165 310 A HN 0.561 nan 8.150 nan 0.000 0.530 311 D N 2.330 122.784 120.400 0.090 0.000 2.358 311 D HA 0.228 4.482 4.640 -0.643 0.000 0.258 311 D C -0.000 176.370 176.300 0.118 0.000 1.223 311 D CA 0.447 54.496 54.000 0.082 0.000 0.886 311 D CB 1.269 42.092 40.800 0.039 0.000 1.120 311 D HN 0.188 nan 8.370 nan 0.000 0.482 312 V N 2.765 122.770 119.914 0.152 0.000 2.461 312 V HA 0.261 3.995 4.120 -0.643 0.000 0.275 312 V C 0.688 176.825 176.094 0.073 0.000 1.047 312 V CA -0.298 62.114 62.300 0.187 0.000 0.955 312 V CB 1.060 33.087 31.823 0.340 0.000 0.988 312 V HN 0.627 nan 8.190 nan 0.000 0.471 313 S N 4.987 120.662 115.700 -0.041 0.000 2.634 313 S HA 0.971 5.055 4.470 -0.643 0.000 0.296 313 S C -1.067 173.414 174.600 -0.199 0.000 1.104 313 S CA -0.707 57.367 58.200 -0.210 0.000 0.920 313 S CB 2.320 65.407 63.200 -0.189 0.000 1.111 313 S HN 0.914 nan 8.310 nan 0.000 0.493 314 Y N -2.000 118.151 120.300 -0.248 0.000 2.702 314 Y HA 0.649 4.811 4.550 -0.646 0.000 0.336 314 Y C -1.865 173.897 175.900 -0.229 0.000 1.203 314 Y CA -1.269 56.577 58.100 -0.423 0.000 1.072 314 Y CB 0.067 38.008 38.460 -0.865 0.000 1.327 314 Y HN 0.470 nan 8.280 nan 0.000 0.456 315 D N 1.720 122.115 120.400 -0.009 0.000 2.210 315 D HA 0.433 4.687 4.640 -0.643 0.000 0.249 315 D C -1.303 175.092 176.300 0.158 0.000 1.078 315 D CA -0.107 53.916 54.000 0.038 0.000 0.875 315 D CB 2.195 42.992 40.800 -0.006 0.000 1.175 315 D HN 0.585 nan 8.370 nan 0.000 0.440 316 L N 2.018 123.360 121.223 0.198 0.000 2.319 316 L HA 0.377 4.331 4.340 -0.643 0.000 0.281 316 L C -0.599 176.372 176.870 0.169 0.000 1.005 316 L CA -0.107 54.879 54.840 0.242 0.000 0.828 316 L CB 1.665 43.920 42.059 0.327 0.000 1.227 316 L HN 0.194 nan 8.230 nan 0.000 0.415 317 T N 6.299 120.918 114.554 0.108 0.000 2.786 317 T HA 0.564 4.528 4.350 -0.643 0.000 0.283 317 T C -0.455 174.263 174.700 0.029 0.000 0.992 317 T CA -0.310 61.824 62.100 0.056 0.000 0.954 317 T CB 0.710 69.597 68.868 0.030 0.000 0.934 317 T HN 0.353 nan 8.240 nan 0.000 0.440 318 L N 3.743 124.972 121.223 0.010 0.000 2.287 318 L HA 0.682 4.636 4.340 -0.643 0.000 0.287 318 L C 0.240 177.063 176.870 -0.079 0.000 1.022 318 L CA -0.750 53.980 54.840 -0.184 0.000 0.814 318 L CB 1.383 43.166 42.059 -0.460 0.000 1.217 318 L HN 0.678 nan 8.230 nan 0.000 0.420 319 S N 1.563 117.232 115.700 -0.052 0.000 2.614 319 S HA 0.974 5.058 4.470 -0.643 0.000 0.288 319 S C -0.409 174.329 174.600 0.230 0.000 1.137 319 S CA -0.382 57.922 58.200 0.173 0.000 0.992 319 S CB 2.315 65.585 63.200 0.116 0.000 1.026 319 S HN 0.968 nan 8.310 nan 0.000 0.486 320 G N 1.570 110.644 108.800 0.457 0.000 2.320 320 G HA2 0.467 4.041 3.960 -0.643 0.000 0.296 320 G HA3 0.467 4.041 3.960 -0.643 0.000 0.296 320 G C -1.330 173.825 174.900 0.423 0.000 1.306 320 G CA -0.610 44.722 45.100 0.388 0.000 0.836 320 G HN 1.339 nan 8.290 nan 0.000 0.517 321 F N -0.327 119.775 119.950 0.254 0.000 2.399 321 F HA 0.862 4.996 4.527 -0.655 0.000 0.328 321 F C -0.605 175.215 175.800 0.033 0.000 1.084 321 F CA -1.663 56.426 58.000 0.149 0.000 1.053 321 F CB 0.938 40.017 39.000 0.132 0.000 1.209 321 F HN 0.278 nan 8.300 nan 0.000 0.502 322 L N 4.470 125.787 121.223 0.158 0.000 2.305 322 L HA 0.395 4.349 4.340 -0.643 0.000 0.281 322 L C 0.477 177.437 176.870 0.150 0.000 1.085 322 L CA -0.394 54.388 54.840 -0.098 0.000 0.813 322 L CB 0.753 42.629 42.059 -0.305 0.000 1.157 322 L HN 0.682 nan 8.230 nan 0.000 0.436 323 R N 1.768 122.277 120.500 0.015 0.000 2.623 323 R HA -0.048 3.906 4.340 -0.643 0.000 0.271 323 R C -0.564 175.867 176.300 0.219 0.000 1.043 323 R CA -0.273 55.930 56.100 0.172 0.000 1.083 323 R CB 0.405 30.727 30.300 0.035 0.000 0.974 323 R HN 0.635 nan 8.270 nan 0.000 0.436 324 W N 2.382 123.778 121.300 0.161 0.000 2.181 324 W HA 0.167 4.438 4.660 -0.648 0.000 0.335 324 W C 0.838 177.398 176.519 0.068 0.000 1.310 324 W CA 0.987 58.392 57.345 0.100 0.000 1.226 324 W CB 0.530 30.056 29.460 0.110 0.000 1.155 324 W HN 0.864 nan 8.180 nan 0.000 0.565 325 G N 3.513 111.703 108.800 -1.017 0.000 2.341 325 G HA2 0.101 3.675 3.960 -0.643 0.000 0.292 325 G HA3 0.101 3.675 3.960 -0.643 0.000 0.292 325 G C 0.218 174.905 174.900 -0.356 0.000 1.021 325 G CA 0.431 44.923 45.100 -1.012 0.000 0.905 325 G HN 1.883 nan 8.290 nan 0.000 0.508 326 G N -0.279 108.422 108.800 -0.165 0.000 3.100 326 G HA2 0.529 4.103 3.960 -0.643 0.000 0.233 326 G HA3 0.529 4.103 3.960 -0.643 0.000 0.233 326 G C -0.794 174.111 174.900 0.010 0.000 3.794 326 G CA 0.140 45.321 45.100 0.135 0.000 0.453 326 G HN 1.331 nan 8.290 nan 0.000 0.329 327 N N -0.617 117.779 118.700 -0.507 0.000 2.610 327 N HA 0.621 4.975 4.740 -0.643 0.000 0.264 327 N C 0.596 175.404 175.510 -1.169 0.000 1.348 327 N CA -0.401 52.269 53.050 -0.633 0.000 0.819 327 N CB 1.841 40.131 38.487 -0.329 0.000 1.521 327 N HN 0.425 nan 8.380 nan 0.000 0.497 328 A N -0.163 122.298 122.820 -0.598 0.000 2.238 328 A HA 0.066 4.000 4.320 -0.643 0.000 0.210 328 A C 0.338 177.832 177.584 -0.149 0.000 1.179 328 A CA -0.553 51.278 52.037 -0.343 0.000 0.827 328 A CB -0.352 18.680 19.000 0.052 0.000 0.856 328 A HN 0.696 nan 8.150 nan 0.000 0.488 329 W N 1.146 122.201 121.300 -0.409 0.000 2.231 329 W HA -0.002 4.346 4.660 -0.520 0.000 0.341 329 W C 1.073 177.067 176.519 -0.876 0.000 1.298 329 W CA 0.581 57.470 57.345 -0.760 0.000 1.266 329 W CB 0.288 29.082 29.460 -1.109 0.000 1.172 329 W HN 0.597 nan 8.180 nan 0.000 0.568 330 Y N 1.506 120.939 120.300 -1.445 0.000 2.421 330 Y HA -0.148 4.001 4.550 -0.667 0.000 0.292 330 Y C 2.080 177.513 175.900 -0.779 0.000 1.136 330 Y CA 1.827 59.297 58.100 -1.050 0.000 1.255 330 Y CB -1.111 36.826 38.460 -0.872 0.000 0.991 330 Y HN 0.219 nan 8.280 nan 0.000 0.552 331 T N -3.680 110.146 114.554 -1.213 0.000 3.100 331 T HA 0.018 3.982 4.350 -0.643 0.000 0.253 331 T C 0.135 174.606 174.700 -0.381 0.000 1.118 331 T CA 0.375 62.043 62.100 -0.720 0.000 1.058 331 T CB -0.742 67.803 68.868 -0.537 0.000 0.953 331 T HN 0.573 nan 8.240 nan 0.000 0.515 332 H N 1.932 120.788 119.070 -0.357 0.000 2.592 332 H HA -0.071 4.105 4.556 -0.634 0.000 0.323 332 H C -2.370 172.790 175.328 -0.279 0.000 1.117 332 H CA 0.566 56.398 56.048 -0.359 0.000 1.120 332 H CB -1.710 27.830 29.762 -0.370 0.000 1.561 332 H HN 0.484 nan 8.280 nan 0.000 0.409 333 P HA 0.065 nan 4.420 nan 0.000 0.271 333 P C 0.547 177.787 177.300 -0.099 0.000 1.216 333 P CA -0.019 62.999 63.100 -0.136 0.000 0.776 333 P CB 1.091 32.687 31.700 -0.174 0.000 0.881 334 D N 1.121 121.503 120.400 -0.030 0.000 2.431 334 D HA -0.018 4.236 4.640 -0.643 0.000 0.213 334 D C 0.781 177.216 176.300 0.225 0.000 1.130 334 D CA 0.292 54.321 54.000 0.048 0.000 0.834 334 D CB 0.024 40.829 40.800 0.007 0.000 0.985 334 D HN 0.442 nan 8.370 nan 0.000 0.504 335 N N 0.693 119.471 118.700 0.129 0.000 2.295 335 N HA -0.020 4.334 4.740 -0.643 0.000 0.221 335 N C -0.018 175.559 175.510 0.112 0.000 1.129 335 N CA -0.219 52.906 53.050 0.125 0.000 0.836 335 N CB -0.148 38.385 38.487 0.076 0.000 1.040 335 N HN -0.071 nan 8.380 nan 0.000 0.494 336 R N -0.405 120.188 120.500 0.156 0.000 3.251 336 R HA -0.112 3.842 4.340 -0.643 0.000 0.249 336 R C -2.167 174.216 176.300 0.139 0.000 0.949 336 R CA 0.372 56.573 56.100 0.169 0.000 0.645 336 R CB -1.764 28.512 30.300 -0.040 0.000 1.065 336 R HN 0.468 nan 8.270 nan 0.000 0.452 337 P HA -0.005 nan 4.420 nan 0.000 0.271 337 P C -0.441 177.041 177.300 0.303 0.000 1.218 337 P CA -0.098 63.124 63.100 0.204 0.000 0.780 337 P CB 0.560 32.426 31.700 0.276 0.000 0.901 338 N N 1.938 120.788 118.700 0.250 0.000 2.475 338 N HA 0.056 4.410 4.740 -0.643 0.000 0.267 338 N C -0.457 175.217 175.510 0.273 0.000 1.169 338 N CA 0.400 53.614 53.050 0.272 0.000 0.947 338 N CB 0.341 38.927 38.487 0.165 0.000 1.061 338 N HN 0.547 nan 8.380 nan 0.000 0.466 339 W N 1.837 123.178 121.300 0.069 0.000 2.844 339 W HA 0.328 4.915 4.660 -0.123 0.000 0.340 339 W C -1.103 175.517 176.519 0.168 0.000 1.093 339 W CA -0.483 56.867 57.345 0.009 0.000 1.212 339 W CB 1.733 31.119 29.460 -0.124 0.000 1.422 339 W HN 0.385 nan 8.180 nan 0.000 0.515 340 N N 2.201 120.832 118.700 -0.115 0.000 2.295 340 N HA 0.306 4.660 4.740 -0.643 0.000 0.293 340 N C -1.667 173.940 175.510 0.162 0.000 1.040 340 N CA -0.482 52.620 53.050 0.087 0.000 0.840 340 N CB 1.968 40.425 38.487 -0.051 0.000 1.468 340 N HN 0.373 nan 8.380 nan 0.000 0.478 341 H N -0.762 118.446 119.070 0.230 0.000 2.894 341 H HA 0.629 4.787 4.556 -0.665 0.000 0.367 341 H C -1.273 174.047 175.328 -0.014 0.000 1.144 341 H CA -0.606 55.545 56.048 0.171 0.000 1.180 341 H CB 1.450 31.518 29.762 0.510 0.000 1.758 341 H HN 0.478 nan 8.280 nan 0.000 0.541 342 T N 2.981 117.239 114.554 -0.494 0.000 2.824 342 T HA 0.543 4.507 4.350 -0.643 0.000 0.282 342 T C -1.310 173.174 174.700 -0.360 0.000 0.993 342 T CA -0.579 61.349 62.100 -0.287 0.000 0.967 342 T CB 0.319 69.096 68.868 -0.152 0.000 0.960 342 T HN 0.228 nan 8.240 nan 0.000 0.441 343 F N 2.594 122.619 119.950 0.126 0.000 2.450 343 F HA 0.583 4.735 4.527 -0.624 0.000 0.332 343 F C 0.181 175.984 175.800 0.006 0.000 1.093 343 F CA -1.184 56.890 58.000 0.123 0.000 1.003 343 F CB 1.960 41.077 39.000 0.195 0.000 1.151 343 F HN 0.364 nan 8.300 nan 0.000 0.474 344 V N 5.262 125.261 119.914 0.141 0.000 2.368 344 V HA 0.191 3.925 4.120 -0.643 0.000 0.266 344 V C 0.055 176.116 176.094 -0.056 0.000 1.045 344 V CA -0.477 61.818 62.300 -0.009 0.000 0.899 344 V CB 0.553 32.328 31.823 -0.080 0.000 1.006 344 V HN 0.356 nan 8.190 nan 0.000 0.470 345 I N 5.860 126.317 120.570 -0.189 0.000 2.269 345 I HA 0.677 4.461 4.170 -0.643 0.000 0.293 345 I C 0.866 176.734 176.117 -0.416 0.000 1.106 345 I CA 0.607 61.701 61.300 -0.344 0.000 1.248 345 I CB -0.294 37.327 38.000 -0.632 0.000 1.444 345 I HN 0.851 nan 8.210 nan 0.000 0.497 346 G N 7.983 116.647 108.800 -0.227 0.000 2.291 346 G HA2 0.081 3.655 3.960 -0.643 0.000 0.249 346 G HA3 0.081 3.655 3.960 -0.643 0.000 0.249 346 G C -3.038 171.815 174.900 -0.079 0.000 1.340 346 G CA -0.859 44.141 45.100 -0.167 0.000 1.017 346 G HN 0.299 nan 8.290 nan 0.000 0.470 347 P HA 0.293 nan 4.420 nan 0.000 0.267 347 P C -0.644 176.680 177.300 0.041 0.000 1.195 347 P CA 0.026 63.133 63.100 0.012 0.000 0.773 347 P CB 0.123 31.826 31.700 0.006 0.000 0.837 348 Y N 2.302 122.583 120.300 -0.030 0.000 2.526 348 Y HA 0.045 4.210 4.550 -0.641 0.000 0.330 348 Y C 1.502 177.381 175.900 -0.034 0.000 1.156 348 Y CA 0.603 58.688 58.100 -0.025 0.000 1.419 348 Y CB 0.694 39.150 38.460 -0.008 0.000 1.250 348 Y HN 0.343 nan 8.280 nan 0.000 0.540 349 K N 2.643 122.673 120.400 -0.618 0.000 2.325 349 K HA 0.138 4.072 4.320 -0.643 0.000 0.203 349 K C -1.005 175.108 176.600 -0.812 0.000 1.128 349 K CA 1.069 57.057 56.287 -0.499 0.000 0.931 349 K CB 0.413 32.738 32.500 -0.291 0.000 1.125 349 K HN 0.932 nan 8.250 nan 0.000 0.487 350 D N -2.026 117.670 120.400 -1.174 0.000 2.755 350 D HA 0.090 4.344 4.640 -0.643 0.000 0.277 350 D C -0.097 175.798 176.300 -0.676 0.000 1.261 350 D CA -0.728 52.768 54.000 -0.840 0.000 0.759 350 D CB 0.884 41.455 40.800 -0.382 0.000 1.279 350 D HN -0.161 nan 8.370 nan 0.000 0.420 351 K N 0.061 120.184 120.400 -0.462 0.000 2.032 351 K HA -0.120 3.814 4.320 -0.643 0.000 0.209 351 K C 2.012 178.164 176.600 -0.747 0.000 1.048 351 K CA 1.761 57.702 56.287 -0.578 0.000 0.927 351 K CB -0.454 31.694 32.500 -0.586 0.000 0.712 351 K HN 0.473 nan 8.250 nan 0.000 0.441 352 A N 1.597 123.764 122.820 -1.089 0.000 1.978 352 A HA -0.154 3.780 4.320 -0.643 0.000 0.220 352 A C 2.053 179.364 177.584 -0.455 0.000 1.170 352 A CA 2.099 53.252 52.037 -1.473 0.000 0.636 352 A CB -0.432 17.991 19.000 -0.962 0.000 0.810 352 A HN 0.410 nan 8.150 nan 0.000 0.448 353 S N -1.631 113.911 115.700 -0.264 0.000 2.572 353 S HA 0.303 4.387 4.470 -0.643 0.000 0.228 353 S C 0.469 175.201 174.600 0.220 0.000 0.963 353 S CA 0.369 58.576 58.200 0.010 0.000 0.939 353 S CB -0.158 62.963 63.200 -0.132 0.000 0.804 353 S HN 0.342 nan 8.310 nan 0.000 0.480 354 S N 0.999 116.800 115.700 0.167 0.000 2.520 354 S HA 0.505 4.589 4.470 -0.643 0.000 0.324 354 S C 0.894 175.662 174.600 0.280 0.000 1.069 354 S CA -0.830 57.496 58.200 0.210 0.000 1.121 354 S CB -0.082 63.257 63.200 0.233 0.000 0.971 354 S HN 0.418 nan 8.310 nan 0.000 0.463 355 I N 4.463 125.097 120.570 0.108 0.000 2.208 355 I HA -0.187 3.597 4.170 -0.643 0.000 0.245 355 I C 2.770 178.781 176.117 -0.177 0.000 1.097 355 I CA 1.165 62.369 61.300 -0.160 0.000 1.363 355 I CB -0.165 37.538 38.000 -0.496 0.000 1.051 355 I HN 0.632 nan 8.210 nan 0.000 0.413 356 R N -0.407 120.044 120.500 -0.082 0.000 2.075 356 R HA -0.208 3.746 4.340 -0.643 0.000 0.232 356 R C 2.408 178.751 176.300 0.071 0.000 1.126 356 R CA 1.705 57.779 56.100 -0.044 0.000 0.963 356 R CB -0.489 29.791 30.300 -0.034 0.000 0.858 356 R HN 0.353 nan 8.270 nan 0.000 0.435 357 Y N 1.945 122.290 120.300 0.075 0.000 2.114 357 Y HA -0.273 3.890 4.550 -0.644 0.000 0.284 357 Y C 2.291 178.265 175.900 0.123 0.000 1.143 357 Y CA 1.774 59.942 58.100 0.113 0.000 1.135 357 Y CB -0.179 38.410 38.460 0.214 0.000 0.980 357 Y HN 0.052 nan 8.280 nan 0.000 0.499 358 Q N -0.584 119.444 119.800 0.380 0.000 2.061 358 Q HA -0.288 3.666 4.340 -0.643 0.000 0.204 358 Q C 2.232 178.279 176.000 0.079 0.000 0.984 358 Q CA 1.836 57.871 55.803 0.387 0.000 0.846 358 Q CB -0.838 28.353 28.738 0.755 0.000 0.902 358 Q HN 0.733 nan 8.270 nan 0.000 0.421 359 W N 2.128 123.164 121.300 -0.440 0.000 2.317 359 W HA -0.241 4.030 4.660 -0.648 0.000 0.318 359 W C 0.869 177.201 176.519 -0.312 0.000 1.227 359 W CA 1.793 58.811 57.345 -0.545 0.000 1.269 359 W CB -0.102 28.959 29.460 -0.665 0.000 1.155 359 W HN 0.209 nan 8.180 nan 0.000 0.484 360 D N 0.084 120.408 120.400 -0.126 0.000 2.269 360 D HA -0.109 4.145 4.640 -0.643 0.000 0.208 360 D C 1.643 177.787 176.300 -0.259 0.000 0.963 360 D CA 1.132 55.014 54.000 -0.197 0.000 0.864 360 D CB -0.223 40.502 40.800 -0.125 0.000 0.936 360 D HN 0.112 nan 8.370 nan 0.000 0.505 361 K N 0.812 121.027 120.400 -0.307 0.000 2.410 361 K HA 0.090 4.024 4.320 -0.643 0.000 0.200 361 K C 1.627 178.126 176.600 -0.169 0.000 1.023 361 K CA -0.109 56.027 56.287 -0.253 0.000 1.149 361 K CB 0.346 32.624 32.500 -0.370 0.000 0.859 361 K HN 0.300 nan 8.250 nan 0.000 0.514 362 R N -0.180 120.152 120.500 -0.281 0.000 2.211 362 R HA -0.142 3.812 4.340 -0.643 0.000 0.240 362 R C 0.460 176.537 176.300 -0.372 0.000 1.144 362 R CA 1.425 57.327 56.100 -0.331 0.000 0.992 362 R CB -0.405 29.547 30.300 -0.580 0.000 0.869 362 R HN 0.089 nan 8.270 nan 0.000 0.462 363 Y N 0.869 121.110 120.300 -0.099 0.000 2.468 363 Y HA 0.380 4.546 4.550 -0.640 0.000 0.268 363 Y C 0.279 176.146 175.900 -0.055 0.000 1.177 363 Y CA -0.568 57.485 58.100 -0.078 0.000 1.265 363 Y CB 0.398 38.798 38.460 -0.100 0.000 1.103 363 Y HN -0.043 nan 8.280 nan 0.000 0.522 364 I N 3.114 123.714 120.570 0.051 0.000 2.330 364 I HA 0.188 3.972 4.170 -0.643 0.000 0.286 364 I C -1.490 174.638 176.117 0.020 0.000 1.025 364 I CA -2.028 59.293 61.300 0.035 0.000 1.197 364 I CB 1.623 39.636 38.000 0.021 0.000 1.358 364 I HN -0.120 nan 8.210 nan 0.000 0.467 365 P HA -0.189 nan 4.420 nan 0.000 0.214 365 P C 1.607 178.891 177.300 -0.026 0.000 1.163 365 P CA 1.621 64.721 63.100 0.000 0.000 0.889 365 P CB 0.119 31.824 31.700 0.008 0.000 0.790 366 G N 0.157 108.948 108.800 -0.016 0.000 2.516 366 G HA2 -0.233 3.341 3.960 -0.643 0.000 0.221 366 G HA3 -0.233 3.341 3.960 -0.643 0.000 0.221 366 G C 1.471 176.342 174.900 -0.048 0.000 1.107 366 G CA 0.592 45.673 45.100 -0.031 0.000 0.747 366 G HN 0.298 nan 8.290 nan 0.000 0.567 367 E N -0.137 120.056 120.200 -0.011 0.000 2.400 367 E HA 0.019 3.983 4.350 -0.643 0.000 0.195 367 E C 1.346 177.930 176.600 -0.028 0.000 1.012 367 E CA 0.094 56.526 56.400 0.053 0.000 0.875 367 E CB 0.377 30.165 29.700 0.147 0.000 0.859 367 E HN 0.397 nan 8.360 nan 0.000 0.498 368 V N 0.375 120.208 119.914 -0.135 0.000 2.352 368 V HA 0.253 3.987 4.120 -0.643 0.000 0.253 368 V C 0.305 175.956 176.094 -0.738 0.000 1.083 368 V CA -0.153 62.004 62.300 -0.238 0.000 0.993 368 V CB 0.193 31.941 31.823 -0.125 0.000 1.111 368 V HN -0.055 nan 8.190 nan 0.000 0.490 369 K N 3.781 123.502 120.400 -1.132 0.000 2.477 369 K HA 0.371 4.305 4.320 -0.643 0.000 0.208 369 K C 0.341 175.586 176.600 -2.259 0.000 1.117 369 K CA -0.112 54.964 56.287 -2.019 0.000 1.039 369 K CB 0.563 31.886 32.500 -1.963 0.000 0.937 369 K HN 0.749 nan 8.250 nan 0.000 0.570 370 W N -0.590 120.132 121.300 -0.964 0.000 4.482 370 W HA 0.255 4.513 4.660 -0.669 0.000 0.251 370 W C -0.326 175.339 176.519 -1.422 0.000 3.462 370 W CA -0.418 56.205 57.345 -1.203 0.000 1.160 370 W CB -0.630 28.572 29.460 -0.430 0.000 2.112 370 W HN -0.172 nan 8.180 nan 0.000 0.353 371 W N 2.287 123.457 121.300 -0.218 0.000 2.381 371 W HA 0.270 4.570 4.660 -0.600 0.000 0.329 371 W C 0.087 176.343 176.519 -0.438 0.000 1.157 371 W CA -0.021 57.059 57.345 -0.442 0.000 1.240 371 W CB 0.459 29.558 29.460 -0.600 0.000 1.199 371 W HN -0.256 nan 8.180 nan 0.000 0.579 372 D N 2.005 122.302 120.400 -0.173 0.000 2.479 372 D HA 0.093 4.347 4.640 -0.643 0.000 0.218 372 D C 0.091 176.412 176.300 0.035 0.000 1.131 372 D CA -0.497 53.477 54.000 -0.044 0.000 0.916 372 D CB 0.128 40.937 40.800 0.014 0.000 1.022 372 D HN 0.410 nan 8.370 nan 0.000 0.515 373 W N 2.268 123.668 121.300 0.167 0.000 2.467 373 W HA -0.032 4.246 4.660 -0.636 0.000 0.275 373 W C 1.924 178.439 176.519 -0.006 0.000 1.239 373 W CA -0.254 57.174 57.345 0.139 0.000 1.266 373 W CB -0.031 29.477 29.460 0.081 0.000 1.112 373 W HN 0.330 nan 8.180 nan 0.000 0.576 374 N N -0.595 118.162 118.700 0.095 0.000 2.223 374 N HA -0.215 4.139 4.740 -0.643 0.000 0.185 374 N C 1.277 176.859 175.510 0.121 0.000 1.016 374 N CA 1.453 54.510 53.050 0.011 0.000 0.863 374 N CB -0.971 37.512 38.487 -0.008 0.000 0.983 374 N HN 0.344 nan 8.380 nan 0.000 0.429 375 W N 2.069 123.386 121.300 0.028 0.000 2.436 375 W HA -0.125 4.159 4.660 -0.627 0.000 0.284 375 W C 2.289 178.827 176.519 0.031 0.000 1.225 375 W CA 2.043 59.403 57.345 0.026 0.000 1.271 375 W CB -0.397 29.114 29.460 0.086 0.000 1.114 375 W HN 0.083 nan 8.180 nan 0.000 0.559 376 T N -1.579 113.140 114.554 0.275 0.000 2.915 376 T HA -0.201 3.763 4.350 -0.643 0.000 0.269 376 T C 1.708 176.373 174.700 -0.058 0.000 1.071 376 T CA 1.667 63.830 62.100 0.104 0.000 1.132 376 T CB -0.565 68.498 68.868 0.326 0.000 0.878 376 T HN 0.277 nan 8.240 nan 0.000 0.479 377 I N 0.906 121.481 120.570 0.008 0.000 2.235 377 I HA -0.105 3.679 4.170 -0.643 0.000 0.241 377 I C 3.101 179.148 176.117 -0.116 0.000 1.085 377 I CA 1.028 62.318 61.300 -0.016 0.000 1.378 377 I CB -0.433 37.577 38.000 0.017 0.000 1.076 377 I HN 0.229 nan 8.210 nan 0.000 0.415 378 Q N 0.517 120.221 119.800 -0.160 0.000 2.062 378 Q HA -0.293 3.661 4.340 -0.643 0.000 0.209 378 Q C 2.294 178.113 176.000 -0.302 0.000 0.996 378 Q CA 1.673 57.347 55.803 -0.214 0.000 0.859 378 Q CB -0.226 28.364 28.738 -0.247 0.000 0.920 378 Q HN 0.507 nan 8.270 nan 0.000 0.415 379 Q N -0.234 119.261 119.800 -0.508 0.000 2.119 379 Q HA -0.060 3.894 4.340 -0.643 0.000 0.201 379 Q C 1.107 176.940 176.000 -0.279 0.000 0.972 379 Q CA 1.058 56.554 55.803 -0.512 0.000 0.847 379 Q CB 0.034 28.224 28.738 -0.914 0.000 0.903 379 Q HN 0.478 nan 8.270 nan 0.000 0.433 380 N N -1.198 117.355 118.700 -0.245 0.000 2.143 380 N HA 0.195 4.549 4.740 -0.643 0.000 0.222 380 N C 0.002 175.420 175.510 -0.154 0.000 1.264 380 N CA 0.780 53.712 53.050 -0.196 0.000 0.897 380 N CB 2.016 40.288 38.487 -0.358 0.000 1.092 380 N HN 0.174 nan 8.380 nan 0.000 0.516 381 G N 1.638 110.368 108.800 -0.116 0.000 2.777 381 G HA2 -0.214 3.360 3.960 -0.643 0.000 0.686 381 G HA3 -0.214 3.360 3.960 -0.643 0.000 0.686 381 G C 0.439 175.321 174.900 -0.030 0.000 1.177 381 G CA -0.354 44.706 45.100 -0.065 0.000 0.775 381 G HN 0.134 nan 8.290 nan 0.000 0.613 382 L N 2.395 123.631 121.223 0.020 0.000 2.012 382 L HA -0.032 3.922 4.340 -0.643 0.000 0.210 382 L C 3.061 179.979 176.870 0.080 0.000 1.073 382 L CA 3.609 58.507 54.840 0.097 0.000 0.748 382 L CB -0.733 41.385 42.059 0.099 0.000 0.891 382 L HN 1.458 nan 8.230 nan 0.000 0.431 383 S N -2.814 112.900 115.700 0.024 0.000 2.406 383 S HA -0.163 3.921 4.470 -0.643 0.000 0.228 383 S C 1.873 176.442 174.600 -0.052 0.000 1.020 383 S CA 1.330 59.528 58.200 -0.003 0.000 0.965 383 S CB -1.106 62.090 63.200 -0.008 0.000 0.798 383 S HN 0.526 nan 8.310 nan 0.000 0.488 384 T N 2.800 117.307 114.554 -0.078 0.000 2.720 384 T HA -0.000 3.964 4.350 -0.643 0.000 0.268 384 T C 1.875 176.454 174.700 -0.201 0.000 1.037 384 T CA 1.677 63.693 62.100 -0.140 0.000 1.144 384 T CB -0.331 68.429 68.868 -0.181 0.000 0.864 384 T HN 0.294 nan 8.240 nan 0.000 0.444 385 M N 1.063 120.554 119.600 -0.182 0.000 2.156 385 M HA 0.017 4.111 4.480 -0.643 0.000 0.264 385 M C 2.348 178.469 176.300 -0.298 0.000 1.067 385 M CA 1.297 56.480 55.300 -0.195 0.000 1.131 385 M CB -1.294 31.333 32.600 0.046 0.000 1.368 385 M HN 0.319 nan 8.290 nan 0.000 0.416 386 Q N 0.407 120.069 119.800 -0.230 0.000 2.045 386 Q HA -0.209 3.745 4.340 -0.643 0.000 0.206 386 Q C 1.871 177.719 176.000 -0.254 0.000 0.991 386 Q CA 1.895 57.522 55.803 -0.294 0.000 0.851 386 Q CB -0.349 28.329 28.738 -0.099 0.000 0.911 386 Q HN 0.655 nan 8.270 nan 0.000 0.418 387 N N 0.229 118.832 118.700 -0.162 0.000 2.120 387 N HA -0.183 4.171 4.740 -0.643 0.000 0.188 387 N C 1.660 177.094 175.510 -0.128 0.000 1.024 387 N CA 1.034 54.008 53.050 -0.127 0.000 0.852 387 N CB -0.160 38.270 38.487 -0.095 0.000 1.003 387 N HN 0.202 nan 8.380 nan 0.000 0.424 388 N N 1.440 120.069 118.700 -0.119 0.000 2.058 388 N HA -0.089 4.265 4.740 -0.643 0.000 0.191 388 N C 1.642 177.082 175.510 -0.116 0.000 1.037 388 N CA 1.006 54.025 53.050 -0.051 0.000 0.848 388 N CB -0.166 38.382 38.487 0.102 0.000 1.021 388 N HN 0.142 nan 8.380 nan 0.000 0.422 389 L N -0.224 120.853 121.223 -0.244 0.000 2.083 389 L HA -0.096 3.858 4.340 -0.643 0.000 0.209 389 L C 2.507 179.203 176.870 -0.290 0.000 1.083 389 L CA 1.180 55.810 54.840 -0.351 0.000 0.752 389 L CB -0.863 40.795 42.059 -0.667 0.000 0.899 389 L HN 0.292 nan 8.230 nan 0.000 0.433 390 A N 0.465 123.130 122.820 -0.257 0.000 1.940 390 A HA -0.212 3.722 4.320 -0.643 0.000 0.219 390 A C 2.413 179.925 177.584 -0.121 0.000 1.176 390 A CA 1.616 53.541 52.037 -0.187 0.000 0.631 390 A CB -0.413 18.496 19.000 -0.152 0.000 0.814 390 A HN 0.357 nan 8.150 nan 0.000 0.446 391 R N -0.975 119.467 120.500 -0.096 0.000 2.093 391 R HA 0.015 3.969 4.340 -0.643 0.000 0.224 391 R C 1.977 178.260 176.300 -0.028 0.000 1.101 391 R CA 1.135 57.206 56.100 -0.047 0.000 0.979 391 R CB -0.421 29.859 30.300 -0.033 0.000 0.877 391 R HN 0.361 nan 8.270 nan 0.000 0.441 392 V N 1.459 121.337 119.914 -0.060 0.000 2.407 392 V HA -0.178 3.556 4.120 -0.643 0.000 0.248 392 V C 1.817 177.889 176.094 -0.036 0.000 1.055 392 V CA 1.539 63.812 62.300 -0.045 0.000 1.049 392 V CB -0.271 31.498 31.823 -0.091 0.000 0.662 392 V HN 0.297 nan 8.190 nan 0.000 0.455 393 L N -0.268 120.897 121.223 -0.097 0.000 2.653 393 L HA 0.205 4.159 4.340 -0.643 0.000 0.231 393 L C 1.186 178.015 176.870 -0.069 0.000 1.153 393 L CA -0.065 54.711 54.840 -0.107 0.000 0.933 393 L CB -0.218 41.739 42.059 -0.169 0.000 1.175 393 L HN 0.163 nan 8.230 nan 0.000 0.473 394 R N 2.695 123.178 120.500 -0.030 0.000 2.421 394 R HA 0.136 4.090 4.340 -0.643 0.000 0.305 394 R C -2.157 174.152 176.300 0.014 0.000 1.039 394 R CA -1.456 54.638 56.100 -0.010 0.000 1.003 394 R CB 0.453 30.759 30.300 0.011 0.000 0.959 394 R HN -0.098 nan 8.270 nan 0.000 0.427 395 P HA -0.062 nan 4.420 nan 0.000 0.260 395 P C -0.926 176.399 177.300 0.043 0.000 1.185 395 P CA 0.052 63.157 63.100 0.008 0.000 0.763 395 P CB 0.617 32.314 31.700 -0.004 0.000 0.776 396 V N 5.886 125.846 119.914 0.077 0.000 2.532 396 V HA 0.459 4.193 4.120 -0.643 0.000 0.295 396 V C 0.658 176.810 176.094 0.096 0.000 1.041 396 V CA -0.423 61.941 62.300 0.107 0.000 0.926 396 V CB 1.400 33.332 31.823 0.182 0.000 0.992 396 V HN 0.464 nan 8.190 nan 0.000 0.457 397 R N 2.096 122.644 120.500 0.079 0.000 2.628 397 R HA 0.784 4.738 4.340 -0.643 0.000 0.288 397 R C -0.941 175.400 176.300 0.067 0.000 0.980 397 R CA -0.578 55.565 56.100 0.071 0.000 0.891 397 R CB 2.368 32.692 30.300 0.039 0.000 1.188 397 R HN 0.812 nan 8.270 nan 0.000 0.450 398 A N 1.294 124.161 122.820 0.079 0.000 2.330 398 A HA 0.697 4.631 4.320 -0.643 0.000 0.327 398 A C 0.006 177.609 177.584 0.031 0.000 1.155 398 A CA -0.649 51.417 52.037 0.049 0.000 0.803 398 A CB 1.532 20.566 19.000 0.056 0.000 1.208 398 A HN 0.760 nan 8.150 nan 0.000 0.477 399 G N 1.058 109.867 108.800 0.016 0.000 2.432 399 G HA2 0.500 4.074 3.960 -0.643 0.000 0.257 399 G HA3 0.500 4.074 3.960 -0.643 0.000 0.257 399 G C -0.351 174.582 174.900 0.055 0.000 1.238 399 G CA -0.216 44.902 45.100 0.031 0.000 0.838 399 G HN 0.510 nan 8.290 nan 0.000 0.547 400 I N 2.569 123.194 120.570 0.092 0.000 2.411 400 I HA 0.304 4.088 4.170 -0.643 0.000 0.284 400 I C 0.684 176.939 176.117 0.230 0.000 1.012 400 I CA -0.526 60.856 61.300 0.137 0.000 1.119 400 I CB 0.654 38.645 38.000 -0.016 0.000 1.261 400 I HN 0.612 nan 8.210 nan 0.000 0.448 401 T N 1.899 116.540 114.554 0.144 0.000 2.919 401 T HA 0.993 4.957 4.350 -0.643 0.000 0.282 401 T C 0.120 174.611 174.700 -0.349 0.000 1.020 401 T CA -0.557 61.471 62.100 -0.119 0.000 0.994 401 T CB 2.696 71.554 68.868 -0.016 0.000 1.180 401 T HN 1.043 nan 8.240 nan 0.000 0.566 402 G N -0.080 108.385 108.800 -0.558 0.000 2.369 402 G HA2 0.325 3.899 3.960 -0.643 0.000 0.307 402 G HA3 0.325 3.899 3.960 -0.643 0.000 0.307 402 G C -2.226 172.569 174.900 -0.175 0.000 1.327 402 G CA -0.858 44.047 45.100 -0.324 0.000 0.963 402 G HN 0.826 nan 8.290 nan 0.000 0.590 403 D N -0.470 120.062 120.400 0.220 0.000 2.198 403 D HA 0.684 4.938 4.640 -0.643 0.000 0.247 403 D C -0.950 175.658 176.300 0.513 0.000 1.010 403 D CA 0.063 54.261 54.000 0.329 0.000 0.880 403 D CB 2.404 43.301 40.800 0.161 0.000 1.209 403 D HN 0.326 nan 8.370 nan 0.000 0.451 404 F N 0.786 120.868 119.950 0.220 0.000 2.577 404 F HA 0.494 4.635 4.527 -0.643 0.000 0.318 404 F C -1.003 174.680 175.800 -0.194 0.000 1.065 404 F CA -0.481 57.505 58.000 -0.023 0.000 0.929 404 F CB 1.752 40.674 39.000 -0.131 0.000 1.237 404 F HN 0.282 nan 8.300 nan 0.000 0.468 405 S N 3.288 118.291 115.700 -1.163 0.000 2.584 405 S HA 0.862 4.946 4.470 -0.643 0.000 0.280 405 S C -1.359 172.718 174.600 -0.872 0.000 1.162 405 S CA -0.343 57.393 58.200 -0.774 0.000 0.951 405 S CB 0.763 63.754 63.200 -0.348 0.000 1.108 405 S HN 1.261 nan 8.310 nan 0.000 0.464 406 A N 1.640 124.129 122.820 -0.550 0.000 2.437 406 A HA 0.994 4.928 4.320 -0.643 0.000 0.288 406 A C -0.690 176.850 177.584 -0.074 0.000 1.201 406 A CA -0.744 51.131 52.037 -0.271 0.000 0.795 406 A CB 1.794 20.729 19.000 -0.109 0.000 1.359 406 A HN 1.066 nan 8.150 nan 0.000 0.435 407 E N -0.450 119.752 120.200 0.004 0.000 2.451 407 E HA 0.503 4.467 4.350 -0.643 0.000 0.295 407 E C -1.539 175.107 176.600 0.077 0.000 0.966 407 E CA -0.179 56.242 56.400 0.036 0.000 0.808 407 E CB 1.600 31.296 29.700 -0.007 0.000 1.242 407 E HN 1.128 nan 8.360 nan 0.000 0.412 408 S N 3.092 118.867 115.700 0.126 0.000 2.541 408 S HA 0.580 4.664 4.470 -0.643 0.000 0.271 408 S C -1.206 173.502 174.600 0.181 0.000 1.133 408 S CA -0.924 57.385 58.200 0.181 0.000 0.876 408 S CB 1.942 65.309 63.200 0.278 0.000 1.105 408 S HN 0.412 nan 8.310 nan 0.000 0.470 409 Q N 1.446 121.314 119.800 0.114 0.000 2.333 409 Q HA 0.820 4.774 4.340 -0.643 0.000 0.267 409 Q C -1.020 175.172 176.000 0.320 0.000 1.012 409 Q CA -0.486 55.314 55.803 -0.005 0.000 0.824 409 Q CB 1.755 30.224 28.738 -0.448 0.000 1.290 409 Q HN 0.736 nan 8.270 nan 0.000 0.449 410 F N -0.839 119.408 119.950 0.496 0.000 2.668 410 F HA 0.930 5.071 4.527 -0.643 0.000 0.309 410 F C -1.026 175.065 175.800 0.485 0.000 1.117 410 F CA -1.670 56.677 58.000 0.578 0.000 0.951 410 F CB 0.735 39.950 39.000 0.358 0.000 1.323 410 F HN 0.513 nan 8.300 nan 0.000 0.451 411 A N 0.820 123.917 122.820 0.463 0.000 2.264 411 A HA 0.866 4.800 4.320 -0.643 0.000 0.304 411 A C 0.280 178.049 177.584 0.309 0.000 1.100 411 A CA -0.101 51.928 52.037 -0.014 0.000 0.839 411 A CB 0.392 18.946 19.000 -0.744 0.000 1.121 411 A HN 1.417 nan 8.150 nan 0.000 0.496 412 G N -0.343 108.583 108.800 0.209 0.000 2.606 412 G HA2 0.459 4.033 3.960 -0.643 0.000 0.262 412 G HA3 0.459 4.033 3.960 -0.643 0.000 0.262 412 G C -0.440 174.537 174.900 0.129 0.000 1.394 412 G CA -0.814 44.443 45.100 0.262 0.000 1.044 412 G HN 0.777 nan 8.290 nan 0.000 0.553 413 N N -0.422 118.343 118.700 0.108 0.000 2.530 413 N HA 0.221 4.575 4.740 -0.643 0.000 0.273 413 N C 0.037 175.564 175.510 0.029 0.000 1.173 413 N CA -0.218 52.873 53.050 0.068 0.000 0.967 413 N CB 1.414 39.937 38.487 0.060 0.000 1.109 413 N HN 0.265 nan 8.380 nan 0.000 0.453 414 I N 1.806 122.389 120.570 0.021 0.000 2.455 414 I HA -0.048 3.736 4.170 -0.643 0.000 0.303 414 I C 0.301 176.418 176.117 0.000 0.000 1.180 414 I CA 0.312 61.611 61.300 -0.003 0.000 1.469 414 I CB -0.698 37.306 38.000 0.007 0.000 1.480 414 I HN 0.379 nan 8.210 nan 0.000 0.669 415 E N 7.115 127.308 120.200 -0.011 0.000 2.343 415 E HA 0.507 4.471 4.350 -0.643 0.000 0.269 415 E C -0.280 176.306 176.600 -0.025 0.000 1.047 415 E CA -0.465 55.930 56.400 -0.009 0.000 0.874 415 E CB 1.575 31.269 29.700 -0.009 0.000 1.033 415 E HN 0.529 nan 8.360 nan 0.000 0.409 416 I N -1.627 118.936 120.570 -0.012 0.000 2.533 416 I HA 0.678 4.462 4.170 -0.643 0.000 0.290 416 I C 0.027 176.139 176.117 -0.007 0.000 1.056 416 I CA -0.901 60.390 61.300 -0.016 0.000 1.057 416 I CB 1.945 39.948 38.000 0.006 0.000 1.240 416 I HN 0.540 nan 8.210 nan 0.000 0.423 417 G N 3.360 112.150 108.800 -0.016 0.000 2.702 417 G HA2 0.698 4.272 3.960 -0.643 0.000 0.254 417 G HA3 0.698 4.272 3.960 -0.643 0.000 0.254 417 G C -0.464 174.452 174.900 0.028 0.000 1.380 417 G CA -0.699 44.400 45.100 -0.002 0.000 1.042 417 G HN 0.997 nan 8.290 nan 0.000 0.557 418 A N 1.386 124.227 122.820 0.035 0.000 2.522 418 A HA 0.511 4.445 4.320 -0.643 0.000 0.256 418 A C -1.528 176.109 177.584 0.090 0.000 1.086 418 A CA -0.703 51.365 52.037 0.053 0.000 0.763 418 A CB -0.410 18.617 19.000 0.045 0.000 1.024 418 A HN 0.448 nan 8.150 nan 0.000 0.502 419 P HA 0.308 nan 4.420 nan 0.000 0.271 419 P C -0.677 176.688 177.300 0.108 0.000 1.244 419 P CA -0.111 63.058 63.100 0.116 0.000 0.793 419 P CB 0.725 32.469 31.700 0.074 0.000 0.984 420 V N 1.336 121.308 119.914 0.097 0.000 2.733 420 V HA 0.244 3.978 4.120 -0.643 0.000 0.306 420 V C -2.500 173.574 176.094 -0.032 0.000 1.084 420 V CA -2.043 60.279 62.300 0.037 0.000 0.905 420 V CB 1.966 33.818 31.823 0.048 0.000 1.010 420 V HN 0.430 nan 8.190 nan 0.000 0.424 421 P HA -0.011 nan 4.420 nan 0.000 0.256 421 P C 0.028 177.268 177.300 -0.099 0.000 1.173 421 P CA 0.220 63.289 63.100 -0.053 0.000 0.768 421 P CB 0.171 31.848 31.700 -0.040 0.000 0.758 446 P HA 0.448 nan 4.420 nan 0.000 0.271 446 P C -1.090 176.201 177.300 -0.014 0.000 1.216 446 P CA -0.070 63.031 63.100 0.001 0.000 0.776 446 P CB 1.288 32.990 31.700 0.003 0.000 0.881 447 L N 2.356 123.575 121.223 -0.008 0.000 2.454 447 L HA 0.215 4.169 4.340 -0.643 0.000 0.258 447 L C 0.105 176.974 176.870 -0.003 0.000 1.025 447 L CA -0.624 54.209 54.840 -0.013 0.000 0.901 447 L CB 1.368 43.422 42.059 -0.007 0.000 1.210 447 L HN 0.316 nan 8.230 nan 0.000 0.457 448 D N 2.262 122.658 120.400 -0.006 0.000 2.367 448 D HA 0.161 4.415 4.640 -0.643 0.000 0.255 448 D C 1.086 177.392 176.300 0.010 0.000 1.300 448 D CA 0.203 54.204 54.000 0.001 0.000 0.959 448 D CB 1.696 42.494 40.800 -0.002 0.000 1.064 448 D HN 0.613 nan 8.370 nan 0.000 0.509 449 A N 4.123 126.954 122.820 0.017 0.000 1.940 449 A HA -0.245 3.689 4.320 -0.643 0.000 0.219 449 A C 1.961 179.563 177.584 0.030 0.000 1.176 449 A CA 1.361 53.416 52.037 0.029 0.000 0.631 449 A CB -0.285 18.733 19.000 0.030 0.000 0.814 449 A HN 0.669 nan 8.150 nan 0.000 0.446 450 Q N -1.068 118.745 119.800 0.021 0.000 2.224 450 Q HA -0.180 3.774 4.340 -0.643 0.000 0.203 450 Q C 2.104 178.115 176.000 0.019 0.000 0.970 450 Q CA 1.435 57.249 55.803 0.018 0.000 0.865 450 Q CB -0.074 28.671 28.738 0.012 0.000 0.922 450 Q HN 0.886 nan 8.270 nan 0.000 0.445 451 E N 0.777 120.987 120.200 0.017 0.000 2.033 451 E HA -0.141 3.823 4.350 -0.643 0.000 0.189 451 E C 1.889 178.509 176.600 0.033 0.000 0.979 451 E CA 0.498 56.907 56.400 0.015 0.000 0.802 451 E CB 0.039 29.740 29.700 0.002 0.000 0.763 451 E HN 0.300 nan 8.360 nan 0.000 0.449 452 L N 0.804 122.052 121.223 0.042 0.000 2.201 452 L HA -0.113 3.841 4.340 -0.643 0.000 0.212 452 L C 2.749 179.696 176.870 0.128 0.000 1.105 452 L CA 0.739 55.634 54.840 0.092 0.000 0.775 452 L CB -0.347 41.756 42.059 0.073 0.000 0.913 452 L HN 0.170 nan 8.230 nan 0.000 0.440 453 S N 0.288 116.035 115.700 0.079 0.000 2.356 453 S HA -0.135 3.949 4.470 -0.643 0.000 0.223 453 S C 1.931 176.555 174.600 0.039 0.000 1.032 453 S CA 1.497 59.733 58.200 0.060 0.000 1.005 453 S CB -0.346 62.877 63.200 0.039 0.000 0.867 453 S HN 0.529 nan 8.310 nan 0.000 0.449 454 G N 0.118 108.937 108.800 0.032 0.000 2.744 454 G HA2 0.070 3.644 3.960 -0.643 0.000 0.211 454 G HA3 0.070 3.644 3.960 -0.643 0.000 0.211 454 G C 0.964 175.876 174.900 0.020 0.000 1.143 454 G CA 0.232 45.342 45.100 0.017 0.000 0.788 454 G HN 0.453 nan 8.290 nan 0.000 0.534 455 L N -0.344 120.912 121.223 0.056 0.000 2.554 455 L HA 0.380 4.334 4.340 -0.643 0.000 0.225 455 L C 2.022 178.906 176.870 0.022 0.000 1.104 455 L CA 0.881 55.770 54.840 0.082 0.000 0.866 455 L CB 0.266 42.423 42.059 0.163 0.000 1.047 455 L HN 0.331 nan 8.230 nan 0.000 0.468 456 G N -1.640 107.130 108.800 -0.050 0.000 2.192 456 G HA2 -0.231 3.343 3.960 -0.643 0.000 0.193 456 G HA3 -0.231 3.343 3.960 -0.643 0.000 0.193 456 G C 0.116 174.767 174.900 -0.415 0.000 0.999 456 G CA -0.535 44.407 45.100 -0.263 0.000 0.659 456 G HN 0.110 nan 8.290 nan 0.000 0.503 457 F N 2.725 122.694 119.950 0.032 0.000 2.325 457 F HA 0.505 4.646 4.527 -0.643 0.000 0.369 457 F C 0.296 176.135 175.800 0.064 0.000 1.095 457 F CA -1.097 56.944 58.000 0.069 0.000 1.082 457 F CB 0.980 40.003 39.000 0.039 0.000 1.289 457 F HN -0.105 nan 8.300 nan 0.000 0.462 458 N N 2.424 121.236 118.700 0.188 0.000 2.456 458 N HA 0.216 4.570 4.740 -0.643 0.000 0.296 458 N C -0.436 175.162 175.510 0.146 0.000 1.102 458 N CA -0.623 52.505 53.050 0.130 0.000 0.924 458 N CB 1.187 39.715 38.487 0.068 0.000 1.186 458 N HN 0.521 nan 8.380 nan 0.000 0.492 459 N N -0.869 117.897 118.700 0.110 0.000 2.727 459 N HA -0.148 4.206 4.740 -0.643 0.000 0.251 459 N C -0.829 174.764 175.510 0.139 0.000 1.040 459 N CA 0.245 53.356 53.050 0.101 0.000 0.712 459 N CB -1.420 37.114 38.487 0.078 0.000 0.912 459 N HN 0.273 nan 8.380 nan 0.000 0.545 460 V N 0.212 120.210 119.914 0.141 0.000 2.008 460 V HA 0.099 3.833 4.120 -0.643 0.000 0.262 460 V C 0.696 176.845 176.094 0.092 0.000 1.580 460 V CA 0.008 62.395 62.300 0.145 0.000 1.515 460 V CB -0.338 31.539 31.823 0.089 0.000 1.474 460 V HN 0.508 nan 8.190 nan 0.000 0.504 461 S N 3.514 119.272 115.700 0.096 0.000 2.416 461 S HA 0.538 4.622 4.470 -0.643 0.000 0.302 461 S C -0.408 174.233 174.600 0.069 0.000 1.120 461 S CA -0.454 57.787 58.200 0.068 0.000 1.067 461 S CB 0.948 64.184 63.200 0.061 0.000 1.057 461 S HN 0.540 nan 8.310 nan 0.000 0.518 462 L N 0.000 121.253 121.223 0.049 0.000 2.949 462 L HA 0.000 3.954 4.340 -0.643 0.000 0.249 462 L CA 0.000 54.866 54.840 0.044 0.000 0.813 462 L CB 0.000 42.070 42.059 0.019 0.000 0.961 462 L HN 0.000 nan 8.230 nan 0.000 0.502