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 1yar_1_D DATA FIRST_RESID 13 DATA SEQUENCE TVFSPDGRLF QVEYAREAVK KGSTALGMKF ANGVLLISDK KVRSRLIEQN DATA SEQUENCE SIEKIQLIDD YVAAVTSGLV ADARVLVDFA RISAQQEKVT YGSLVNIENL DATA SEQUENCE VKRVADQMQQ YTQYGGVRPY GVSLIFAGID QIGPRLFDCD PAGTINEYKA DATA SEQUENCE TAIGSGKDAV VSFLEREYKE NLPEKEAVTL GIKALKSSLE EGEELKAPEI DATA SEQUENCE ASITVGNKYR IYDQEEVKKF 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.587 174.700 -0.189 0.000 1.109 13 T CA 0.000 62.022 62.100 -0.129 0.000 1.349 13 T CB 0.000 68.790 68.868 -0.130 0.000 0.612 14 V N -0.536 119.271 119.914 -0.178 0.000 3.155 14 V HA 0.932 5.052 4.120 0.000 0.000 0.313 14 V C -0.831 175.126 176.094 -0.228 0.000 1.162 14 V CA -1.419 60.766 62.300 -0.191 0.000 1.048 14 V CB 1.453 33.254 31.823 -0.038 0.000 1.092 14 V HN 0.495 nan 8.190 nan 0.000 0.447 15 F N 2.277 122.213 119.950 -0.023 0.000 2.427 15 F HA 0.586 5.113 4.527 0.000 0.000 0.352 15 F C 1.337 177.148 175.800 0.019 0.000 1.100 15 F CA 0.512 58.498 58.000 -0.023 0.000 1.191 15 F CB 1.315 40.297 39.000 -0.032 0.000 1.128 15 F HN 0.847 nan 8.300 nan 0.000 0.533 16 S N 3.152 118.991 115.700 0.231 0.000 2.614 16 S HA 0.277 4.747 4.470 0.000 0.000 0.265 16 S C -1.821 172.888 174.600 0.181 0.000 1.303 16 S CA -1.066 57.274 58.200 0.234 0.000 1.000 16 S CB 1.062 64.488 63.200 0.376 0.000 0.935 16 S HN 0.413 nan 8.310 nan 0.000 0.551 17 P HA -0.071 nan 4.420 nan 0.000 0.217 17 P C 0.258 177.599 177.300 0.068 0.000 1.148 17 P CA 1.193 64.345 63.100 0.086 0.000 0.828 17 P CB -0.055 31.689 31.700 0.074 0.000 0.783 18 D N -2.158 118.297 120.400 0.092 0.000 2.340 18 D HA 0.157 4.797 4.640 0.000 0.000 0.220 18 D C 1.366 177.690 176.300 0.041 0.000 1.039 18 D CA 0.802 54.837 54.000 0.060 0.000 0.866 18 D CB -0.478 40.366 40.800 0.074 0.000 0.913 18 D HN 0.111 nan 8.370 nan 0.000 0.523 19 G N 1.146 109.994 108.800 0.079 0.000 2.132 19 G HA2 -0.308 3.652 3.960 0.000 0.000 0.228 19 G HA3 -0.308 3.652 3.960 0.000 0.000 0.228 19 G C 0.229 175.255 174.900 0.210 0.000 1.000 19 G CA -0.375 44.801 45.100 0.127 0.000 0.693 19 G HN 0.287 nan 8.290 nan 0.000 0.515 20 R N -0.909 119.616 120.500 0.041 0.000 2.598 20 R HA 0.714 5.054 4.340 0.000 0.000 0.279 20 R C 0.230 176.324 176.300 -0.342 0.000 0.984 20 R CA -0.810 55.139 56.100 -0.251 0.000 0.999 20 R CB 1.082 30.997 30.300 -0.642 0.000 1.114 20 R HN 0.169 nan 8.270 nan 0.000 0.493 21 L N 3.446 124.407 121.223 -0.436 0.000 2.321 21 L HA 0.266 4.606 4.340 0.000 0.000 0.272 21 L C 0.300 176.907 176.870 -0.439 0.000 1.050 21 L CA -0.303 54.286 54.840 -0.418 0.000 0.893 21 L CB 0.421 42.245 42.059 -0.393 0.000 1.272 21 L HN 0.669 nan 8.230 nan 0.000 0.435 22 F N 0.251 120.010 119.950 -0.319 0.000 2.171 22 F HA -0.192 4.335 4.527 0.000 0.000 0.300 22 F C 2.469 177.766 175.800 -0.838 0.000 1.090 22 F CA 1.196 58.839 58.000 -0.594 0.000 1.293 22 F CB -0.066 38.545 39.000 -0.647 0.000 1.013 22 F HN 0.541 nan 8.300 nan 0.000 0.486 23 Q N 0.137 119.732 119.800 -0.341 0.000 2.135 23 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 23 Q C 2.578 178.519 176.000 -0.099 0.000 0.981 23 Q CA 1.366 57.062 55.803 -0.179 0.000 0.856 23 Q CB -0.810 27.892 28.738 -0.060 0.000 0.902 23 Q HN 0.317 nan 8.270 nan 0.000 0.425 24 V N 1.138 120.970 119.914 -0.137 0.000 2.358 24 V HA -0.218 3.902 4.120 0.000 0.000 0.246 24 V C 2.108 178.176 176.094 -0.043 0.000 1.047 24 V CA 1.708 63.963 62.300 -0.074 0.000 1.035 24 V CB -0.506 31.258 31.823 -0.098 0.000 0.658 24 V HN 0.376 nan 8.190 nan 0.000 0.452 25 E N -0.700 119.437 120.200 -0.107 0.000 2.110 25 E HA -0.217 4.133 4.350 0.000 0.000 0.193 25 E C 2.149 178.868 176.600 0.198 0.000 0.988 25 E CA 1.666 58.068 56.400 0.005 0.000 0.804 25 E CB -0.261 29.417 29.700 -0.038 0.000 0.745 25 E HN 0.747 nan 8.360 nan 0.000 0.458 26 Y N 0.480 120.832 120.300 0.088 0.000 2.242 26 Y HA -0.136 4.414 4.550 0.000 0.000 0.291 26 Y C 2.654 178.582 175.900 0.047 0.000 1.137 26 Y CA -0.017 58.127 58.100 0.073 0.000 1.181 26 Y CB -0.109 38.396 38.460 0.075 0.000 0.989 26 Y HN 0.084 nan 8.280 nan 0.000 0.527 27 A N 0.891 123.826 122.820 0.192 0.000 1.940 27 A HA -0.228 4.092 4.320 0.000 0.000 0.219 27 A C 2.138 179.780 177.584 0.098 0.000 1.176 27 A CA 1.529 53.636 52.037 0.118 0.000 0.631 27 A CB -0.613 18.438 19.000 0.086 0.000 0.814 27 A HN 0.388 nan 8.150 nan 0.000 0.446 28 R N -0.583 119.975 120.500 0.096 0.000 2.120 28 R HA -0.113 4.227 4.340 0.000 0.000 0.234 28 R C 1.917 178.263 176.300 0.076 0.000 1.123 28 R CA 1.255 57.401 56.100 0.076 0.000 0.975 28 R CB -0.200 30.141 30.300 0.068 0.000 0.866 28 R HN 0.529 nan 8.270 nan 0.000 0.446 29 E N 0.466 120.727 120.200 0.101 0.000 2.110 29 E HA -0.152 4.198 4.350 0.000 0.000 0.193 29 E C 1.965 178.593 176.600 0.047 0.000 0.988 29 E CA 1.222 57.667 56.400 0.074 0.000 0.804 29 E CB -0.194 29.552 29.700 0.077 0.000 0.745 29 E HN 0.327 nan 8.360 nan 0.000 0.458 30 A N 1.138 123.989 122.820 0.053 0.000 1.908 30 A HA -0.157 4.163 4.320 0.000 0.000 0.218 30 A C 2.624 180.225 177.584 0.028 0.000 1.181 30 A CA 1.583 53.642 52.037 0.036 0.000 0.627 30 A CB -0.741 18.286 19.000 0.044 0.000 0.818 30 A HN 0.144 nan 8.150 nan 0.000 0.445 31 V N 0.281 120.215 119.914 0.034 0.000 2.392 31 V HA -0.286 3.834 4.120 0.000 0.000 0.249 31 V C 2.324 178.425 176.094 0.012 0.000 1.059 31 V CA 2.309 64.622 62.300 0.022 0.000 1.051 31 V CB -0.728 31.111 31.823 0.026 0.000 0.658 31 V HN 0.554 nan 8.190 nan 0.000 0.455 32 K N 0.061 120.472 120.400 0.018 0.000 2.280 32 K HA -0.142 4.178 4.320 0.000 0.000 0.202 32 K C 1.980 178.582 176.600 0.003 0.000 1.047 32 K CA 1.002 57.295 56.287 0.011 0.000 0.942 32 K CB -0.150 32.361 32.500 0.018 0.000 0.739 32 K HN 0.486 nan 8.250 nan 0.000 0.457 33 K N 0.523 120.925 120.400 0.004 0.000 2.418 33 K HA 0.021 4.341 4.320 0.000 0.000 0.195 33 K C 1.128 177.724 176.600 -0.007 0.000 1.035 33 K CA 0.142 56.429 56.287 -0.001 0.000 1.003 33 K CB 0.274 32.774 32.500 0.000 0.000 0.793 33 K HN 0.097 nan 8.250 nan 0.000 0.494 34 G N 0.890 109.685 108.800 -0.009 0.000 2.606 34 G HA2 0.044 4.004 3.960 0.000 0.000 0.252 34 G HA3 0.044 4.004 3.960 0.000 0.000 0.252 34 G C -0.360 174.526 174.900 -0.022 0.000 1.206 34 G CA -0.500 44.590 45.100 -0.016 0.000 0.861 34 G HN -0.003 nan 8.290 nan 0.000 0.561 35 S N -0.449 115.235 115.700 -0.028 0.000 2.560 35 S HA 0.231 4.701 4.470 0.000 0.000 0.284 35 S C 0.853 175.428 174.600 -0.042 0.000 1.327 35 S CA -0.127 58.053 58.200 -0.034 0.000 1.055 35 S CB 0.471 63.650 63.200 -0.036 0.000 0.868 35 S HN 0.628 nan 8.310 nan 0.000 0.506 36 T N 3.504 118.030 114.554 -0.046 0.000 2.916 36 T HA 0.499 4.849 4.350 0.000 0.000 0.303 36 T C 0.153 174.813 174.700 -0.067 0.000 1.025 36 T CA -0.169 61.898 62.100 -0.056 0.000 1.142 36 T CB 0.615 69.448 68.868 -0.058 0.000 0.947 36 T HN 0.724 nan 8.240 nan 0.000 0.544 37 A N 2.652 125.428 122.820 -0.074 0.000 2.566 37 A HA 0.879 5.200 4.320 0.000 0.000 0.292 37 A C -1.349 176.181 177.584 -0.090 0.000 1.112 37 A CA -0.985 51.002 52.037 -0.082 0.000 0.707 37 A CB 1.277 20.228 19.000 -0.082 0.000 1.302 37 A HN 0.825 nan 8.150 nan 0.000 0.409 38 L N -1.926 119.242 121.223 -0.091 0.000 2.479 38 L HA 1.038 5.378 4.340 0.000 0.000 0.255 38 L C -0.153 176.673 176.870 -0.074 0.000 1.026 38 L CA -0.292 54.492 54.840 -0.095 0.000 0.842 38 L CB 1.509 43.510 42.059 -0.098 0.000 1.444 38 L HN 1.221 nan 8.230 nan 0.000 0.409 39 G N 0.936 109.693 108.800 -0.071 0.000 2.563 39 G HA2 0.778 4.738 3.960 0.000 0.000 0.302 39 G HA3 0.778 4.738 3.960 0.000 0.000 0.302 39 G C -1.287 173.599 174.900 -0.025 0.000 1.301 39 G CA -0.611 44.475 45.100 -0.024 0.000 0.965 39 G HN 1.157 nan 8.290 nan 0.000 0.480 40 M N 0.248 119.878 119.600 0.049 0.000 2.465 40 M HA 0.618 5.098 4.480 0.000 0.000 0.284 40 M C -1.518 174.890 176.300 0.180 0.000 1.212 40 M CA -0.983 54.363 55.300 0.077 0.000 0.910 40 M CB 2.438 35.125 32.600 0.146 0.000 1.725 40 M HN 0.264 nan 8.290 nan 0.000 0.477 41 K N 2.514 123.007 120.400 0.154 0.000 2.144 41 K HA 0.682 5.002 4.320 0.000 0.000 0.270 41 K C -1.097 175.675 176.600 0.287 0.000 1.005 41 K CA -0.244 56.107 56.287 0.106 0.000 0.932 41 K CB 1.054 33.574 32.500 0.034 0.000 1.021 41 K HN 0.634 nan 8.250 nan 0.000 0.462 42 F N -1.409 118.606 119.950 0.109 0.000 2.849 42 F HA 0.635 5.162 4.527 0.000 0.000 0.341 42 F C -0.774 175.052 175.800 0.044 0.000 1.185 42 F CA -1.699 56.346 58.000 0.075 0.000 1.007 42 F CB 0.253 39.290 39.000 0.061 0.000 1.454 42 F HN 0.412 nan 8.300 nan 0.000 0.518 43 A N 1.228 124.234 122.820 0.311 0.000 2.526 43 A HA 0.220 4.540 4.320 0.000 0.000 0.267 43 A C 0.234 177.831 177.584 0.021 0.000 1.095 43 A CA 0.505 52.625 52.037 0.139 0.000 0.775 43 A CB -1.923 17.179 19.000 0.169 0.000 1.036 43 A HN 0.949 nan 8.150 nan 0.000 0.510 44 N N 0.310 118.956 118.700 -0.091 0.000 2.708 44 N HA -0.180 4.560 4.740 0.000 0.000 0.249 44 N C 0.291 175.627 175.510 -0.291 0.000 1.097 44 N CA 1.243 54.215 53.050 -0.129 0.000 0.710 44 N CB -0.899 37.569 38.487 -0.032 0.000 1.032 44 N HN 1.324 nan 8.380 nan 0.000 0.551 45 G N -1.954 106.452 108.800 -0.658 0.000 2.489 45 G HA2 0.651 4.611 3.960 0.000 0.000 0.305 45 G HA3 0.651 4.611 3.960 0.000 0.000 0.305 45 G C -1.837 172.381 174.900 -1.136 0.000 1.311 45 G CA -0.015 44.510 45.100 -0.959 0.000 0.813 45 G HN 0.471 nan 8.290 nan 0.000 0.480 46 V N -0.434 119.031 119.914 -0.748 0.000 3.048 46 V HA 0.798 4.918 4.120 0.000 0.000 0.303 46 V C -1.616 174.571 176.094 0.154 0.000 1.214 46 V CA -0.543 61.618 62.300 -0.232 0.000 0.984 46 V CB 1.911 33.680 31.823 -0.090 0.000 1.054 46 V HN 1.549 nan 8.190 nan 0.000 0.430 47 L N 4.168 125.566 121.223 0.292 0.000 2.350 47 L HA 0.881 5.221 4.340 0.000 0.000 0.260 47 L C -1.464 175.485 176.870 0.131 0.000 1.015 47 L CA -0.687 54.304 54.840 0.253 0.000 0.821 47 L CB 2.024 44.211 42.059 0.213 0.000 1.370 47 L HN 0.560 nan 8.230 nan 0.000 0.416 48 L N 2.123 123.391 121.223 0.075 0.000 2.381 48 L HA 0.696 5.036 4.340 0.000 0.000 0.268 48 L C -0.948 175.871 176.870 -0.086 0.000 0.997 48 L CA -0.504 54.338 54.840 0.002 0.000 0.818 48 L CB 2.291 44.358 42.059 0.013 0.000 1.310 48 L HN 0.597 nan 8.230 nan 0.000 0.416 49 I N 1.289 121.797 120.570 -0.104 0.000 2.533 49 I HA 0.390 4.560 4.170 0.000 0.000 0.290 49 I C -0.629 175.422 176.117 -0.109 0.000 1.056 49 I CA -0.354 60.862 61.300 -0.139 0.000 1.057 49 I CB 2.298 40.200 38.000 -0.163 0.000 1.240 49 I HN 0.462 nan 8.210 nan 0.000 0.423 50 S N 3.738 119.378 115.700 -0.101 0.000 2.561 50 S HA 0.316 4.786 4.470 0.000 0.000 0.303 50 S C -0.992 173.565 174.600 -0.073 0.000 1.110 50 S CA -0.625 57.525 58.200 -0.083 0.000 1.034 50 S CB 1.399 64.553 63.200 -0.077 0.000 1.010 50 S HN 0.614 nan 8.310 nan 0.000 0.482 51 D N 3.054 123.414 120.400 -0.067 0.000 2.424 51 D HA 0.189 4.830 4.640 0.000 0.000 0.244 51 D C -0.540 175.733 176.300 -0.045 0.000 1.134 51 D CA 0.385 54.353 54.000 -0.054 0.000 0.881 51 D CB 0.581 41.349 40.800 -0.053 0.000 1.191 51 D HN 0.474 nan 8.370 nan 0.000 0.445 52 K N 3.333 123.712 120.400 -0.036 0.000 2.404 52 K HA 0.256 4.576 4.320 0.000 0.000 0.257 52 K C -0.228 176.358 176.600 -0.023 0.000 1.026 52 K CA -0.659 55.611 56.287 -0.029 0.000 0.951 52 K CB 1.336 33.821 32.500 -0.024 0.000 1.203 52 K HN 0.143 nan 8.250 nan 0.000 0.446 53 K N 2.578 122.964 120.400 -0.022 0.000 2.095 53 K HA 0.082 4.402 4.320 0.000 0.000 0.258 53 K C -0.164 176.427 176.600 -0.014 0.000 1.120 53 K CA -0.221 56.055 56.287 -0.018 0.000 1.026 53 K CB 0.183 32.672 32.500 -0.018 0.000 1.256 53 K HN 0.284 nan 8.250 nan 0.000 0.360 54 V N 2.984 122.890 119.914 -0.012 0.000 2.585 54 V HA 0.049 4.169 4.120 0.000 0.000 0.296 54 V C 0.678 176.768 176.094 -0.008 0.000 1.035 54 V CA 0.089 62.383 62.300 -0.009 0.000 1.084 54 V CB 0.823 32.642 31.823 -0.007 0.000 0.953 54 V HN 0.561 nan 8.190 nan 0.000 0.483 55 R N 3.351 123.847 120.500 -0.007 0.000 2.638 55 R HA 0.493 4.833 4.340 0.000 0.000 0.261 55 R C -0.685 175.612 176.300 -0.005 0.000 1.515 55 R CA 0.216 56.312 56.100 -0.006 0.000 1.623 55 R CB 0.367 30.663 30.300 -0.007 0.000 1.347 55 R HN 0.956 nan 8.270 nan 0.000 0.705 56 S N 0.124 115.822 115.700 -0.004 0.000 3.115 56 S HA -0.031 4.439 4.470 0.000 0.000 0.214 56 S C 0.439 175.037 174.600 -0.002 0.000 0.531 56 S CA 0.004 58.202 58.200 -0.003 0.000 0.849 56 S CB -0.150 63.048 63.200 -0.003 0.000 1.013 56 S HN 0.637 nan 8.310 nan 0.000 0.660 57 R N 3.829 124.328 120.500 -0.002 0.000 2.237 57 R HA 0.125 4.465 4.340 0.000 0.000 0.219 57 R C 1.513 177.812 176.300 -0.001 0.000 1.080 57 R CA 1.526 57.625 56.100 -0.001 0.000 0.995 57 R CB -0.526 29.774 30.300 -0.001 0.000 0.875 57 R HN 0.620 nan 8.270 nan 0.000 0.462 58 L N 0.853 122.075 121.223 -0.001 0.000 2.478 58 L HA 0.157 4.497 4.340 0.000 0.000 0.223 58 L C 0.851 177.720 176.870 -0.001 0.000 1.140 58 L CA 0.030 54.869 54.840 -0.001 0.000 0.842 58 L CB -0.181 41.878 42.059 -0.001 0.000 0.953 58 L HN 0.161 nan 8.230 nan 0.000 0.452 59 I N 0.759 121.327 120.570 -0.002 0.000 2.519 59 I HA 0.049 4.219 4.170 0.000 0.000 0.287 59 I C 0.668 176.784 176.117 -0.002 0.000 1.047 59 I CA -0.108 61.190 61.300 -0.002 0.000 1.381 59 I CB 1.041 39.039 38.000 -0.004 0.000 1.417 59 I HN 0.047 nan 8.210 nan 0.000 0.540 60 E N 6.087 126.286 120.200 -0.002 0.000 2.220 60 E HA -0.027 4.323 4.350 0.000 0.000 0.272 60 E C 1.049 177.648 176.600 -0.002 0.000 1.099 60 E CA -0.072 56.327 56.400 -0.001 0.000 0.907 60 E CB 0.830 30.529 29.700 -0.001 0.000 1.022 60 E HN 0.513 nan 8.360 nan 0.000 0.428 61 Q N 3.427 123.226 119.800 -0.001 0.000 2.226 61 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 61 Q C 0.592 176.591 176.000 -0.002 0.000 0.975 61 Q CA 1.299 57.102 55.803 -0.002 0.000 0.866 61 Q CB -0.006 28.732 28.738 0.001 0.000 0.915 61 Q HN 0.294 nan 8.270 nan 0.000 0.440 62 N N 0.141 118.841 118.700 -0.001 0.000 2.276 62 N HA 0.100 4.840 4.740 0.000 0.000 0.212 62 N C -0.534 174.973 175.510 -0.004 0.000 1.127 62 N CA -0.018 53.032 53.050 -0.001 0.000 0.834 62 N CB 0.999 39.488 38.487 0.002 0.000 1.014 62 N HN -0.004 nan 8.380 nan 0.000 0.491 63 S N 0.294 115.990 115.700 -0.006 0.000 2.599 63 S HA 0.579 5.049 4.470 0.000 0.000 0.294 63 S C -0.221 174.372 174.600 -0.012 0.000 1.094 63 S CA -0.558 57.637 58.200 -0.008 0.000 0.931 63 S CB 0.546 63.742 63.200 -0.006 0.000 1.093 63 S HN 0.136 nan 8.310 nan 0.000 0.488 64 I N 2.266 122.828 120.570 -0.013 0.000 7.174 64 I HA -0.168 4.002 4.170 0.000 0.000 0.126 64 I C 0.102 176.205 176.117 -0.023 0.000 1.730 64 I CA 0.602 61.892 61.300 -0.017 0.000 2.263 64 I CB -1.084 36.909 38.000 -0.013 0.000 3.407 64 I HN 0.524 nan 8.210 nan 0.000 0.233 65 E N 4.656 124.839 120.200 -0.028 0.000 2.390 65 E HA 0.141 4.491 4.350 0.000 0.000 0.261 65 E C 1.124 177.696 176.600 -0.047 0.000 1.076 65 E CA -0.475 55.904 56.400 -0.036 0.000 0.905 65 E CB 0.789 30.465 29.700 -0.040 0.000 0.984 65 E HN 0.340 nan 8.360 nan 0.000 0.427 66 K N 0.834 121.202 120.400 -0.053 0.000 2.116 66 K HA 0.100 4.420 4.320 0.000 0.000 0.203 66 K C 0.927 177.474 176.600 -0.087 0.000 1.052 66 K CA 0.578 56.825 56.287 -0.066 0.000 0.952 66 K CB 0.078 32.540 32.500 -0.063 0.000 0.729 66 K HN 0.476 nan 8.250 nan 0.000 0.446 67 I N 2.726 123.243 120.570 -0.088 0.000 2.337 67 I HA 0.039 4.209 4.170 0.000 0.000 0.291 67 I C -0.307 175.738 176.117 -0.120 0.000 1.046 67 I CA 0.010 61.242 61.300 -0.114 0.000 1.324 67 I CB 0.797 38.733 38.000 -0.107 0.000 1.409 67 I HN 0.022 nan 8.210 nan 0.000 0.494 68 Q N 6.517 126.230 119.800 -0.145 0.000 2.337 68 Q HA 0.537 4.877 4.340 0.000 0.000 0.270 68 Q C -1.097 174.806 176.000 -0.163 0.000 1.043 68 Q CA -0.842 54.883 55.803 -0.130 0.000 0.794 68 Q CB 3.097 31.777 28.738 -0.097 0.000 1.281 68 Q HN 0.554 nan 8.270 nan 0.000 0.446 69 L N 3.112 124.241 121.223 -0.157 0.000 2.410 69 L HA 0.093 4.433 4.340 0.000 0.000 0.273 69 L C 0.690 177.516 176.870 -0.074 0.000 1.152 69 L CA -0.199 54.539 54.840 -0.169 0.000 0.855 69 L CB 0.371 42.345 42.059 -0.142 0.000 1.129 69 L HN 0.683 nan 8.230 nan 0.000 0.463 70 I N 0.894 121.447 120.570 -0.029 0.000 2.628 70 I HA 0.037 4.207 4.170 0.000 0.000 0.255 70 I C 0.695 176.836 176.117 0.040 0.000 1.119 70 I CA 0.972 62.298 61.300 0.043 0.000 1.448 70 I CB -0.814 37.272 38.000 0.142 0.000 1.133 70 I HN 0.706 nan 8.210 nan 0.000 0.438 71 D N -1.417 119.014 120.400 0.052 0.000 2.867 71 D HA 0.100 4.740 4.640 0.000 0.000 0.308 71 D C 0.252 176.555 176.300 0.005 0.000 1.202 71 D CA -0.428 53.597 54.000 0.042 0.000 1.035 71 D CB 0.264 41.119 40.800 0.091 0.000 1.427 71 D HN -0.279 nan 8.370 nan 0.000 0.570 72 D N -1.434 118.911 120.400 -0.091 0.000 2.310 72 D HA -0.054 4.586 4.640 0.000 0.000 0.212 72 D C 0.549 176.664 176.300 -0.308 0.000 0.965 72 D CA 1.135 54.969 54.000 -0.275 0.000 0.879 72 D CB -0.025 40.475 40.800 -0.499 0.000 0.921 72 D HN 0.401 nan 8.370 nan 0.000 0.510 73 Y N -0.698 119.738 120.300 0.228 0.000 2.481 73 Y HA 0.254 4.804 4.550 0.000 0.000 0.247 73 Y C 0.228 176.348 175.900 0.367 0.000 1.151 73 Y CA -0.320 57.929 58.100 0.249 0.000 1.238 73 Y CB 1.154 39.688 38.460 0.122 0.000 1.179 73 Y HN -0.314 nan 8.280 nan 0.000 0.524 74 V N 0.343 120.523 119.914 0.444 0.000 2.733 74 V HA 0.845 4.965 4.120 0.000 0.000 0.306 74 V C -0.500 175.650 176.094 0.094 0.000 1.084 74 V CA -1.193 61.325 62.300 0.363 0.000 0.905 74 V CB 1.423 33.411 31.823 0.274 0.000 1.010 74 V HN 0.082 nan 8.190 nan 0.000 0.424 75 A N 3.105 125.920 122.820 -0.007 0.000 2.469 75 A HA 1.074 5.394 4.320 0.000 0.000 0.299 75 A C -0.477 177.044 177.584 -0.106 0.000 1.098 75 A CA -0.218 51.660 52.037 -0.266 0.000 0.737 75 A CB 2.083 20.613 19.000 -0.784 0.000 1.312 75 A HN 1.703 nan 8.150 nan 0.000 0.414 76 A N -0.270 122.421 122.820 -0.215 0.000 2.469 76 A HA 0.828 5.148 4.320 0.000 0.000 0.299 76 A C -1.248 176.172 177.584 -0.273 0.000 1.098 76 A CA -0.521 51.297 52.037 -0.365 0.000 0.737 76 A CB 1.619 20.214 19.000 -0.676 0.000 1.312 76 A HN 2.129 nan 8.150 nan 0.000 0.414 77 V N 1.090 120.843 119.914 -0.268 0.000 2.760 77 V HA 0.840 4.960 4.120 0.000 0.000 0.309 77 V C -0.210 175.772 176.094 -0.188 0.000 1.077 77 V CA 0.457 62.644 62.300 -0.188 0.000 0.910 77 V CB 2.267 34.011 31.823 -0.132 0.000 1.008 77 V HN 1.586 nan 8.190 nan 0.000 0.424 78 T N 2.378 116.846 114.554 -0.144 0.000 2.930 78 T HA 0.804 5.154 4.350 0.000 0.000 0.290 78 T C -0.494 174.160 174.700 -0.077 0.000 1.052 78 T CA -0.654 61.376 62.100 -0.118 0.000 1.017 78 T CB 1.807 70.609 68.868 -0.111 0.000 1.137 78 T HN 1.000 nan 8.240 nan 0.000 0.511 79 S N -0.506 115.161 115.700 -0.056 0.000 2.540 79 S HA 0.818 5.288 4.470 0.000 0.000 0.275 79 S C 0.060 174.650 174.600 -0.017 0.000 1.123 79 S CA 0.608 58.787 58.200 -0.036 0.000 0.907 79 S CB 0.806 63.986 63.200 -0.033 0.000 1.081 79 S HN 2.097 nan 8.310 nan 0.000 0.476 80 G N 2.614 111.409 108.800 -0.008 0.000 2.297 80 G HA2 -0.038 3.922 3.960 0.000 0.000 0.209 80 G HA3 -0.038 3.922 3.960 0.000 0.000 0.209 80 G C -1.335 173.571 174.900 0.010 0.000 1.267 80 G CA -0.636 44.468 45.100 0.007 0.000 1.127 80 G HN 0.962 nan 8.290 nan 0.000 0.498 81 L N 1.262 122.499 121.223 0.023 0.000 2.534 81 L HA 0.180 4.520 4.340 0.000 0.000 0.271 81 L C 2.129 179.012 176.870 0.021 0.000 1.178 81 L CA 0.303 55.158 54.840 0.024 0.000 0.907 81 L CB 0.997 43.078 42.059 0.037 0.000 1.164 81 L HN 0.600 nan 8.230 nan 0.000 0.482 82 V N 4.556 124.477 119.914 0.011 0.000 2.453 82 V HA -0.213 3.907 4.120 0.000 0.000 0.247 82 V C 2.235 178.336 176.094 0.013 0.000 1.048 82 V CA 2.127 64.429 62.300 0.004 0.000 1.049 82 V CB 0.251 32.072 31.823 -0.003 0.000 0.672 82 V HN 0.976 nan 8.190 nan 0.000 0.457 83 A N -0.487 122.346 122.820 0.021 0.000 1.897 83 A HA -0.162 4.158 4.320 0.000 0.000 0.215 83 A C 1.879 179.494 177.584 0.052 0.000 1.181 83 A CA 1.736 53.790 52.037 0.029 0.000 0.620 83 A CB -0.749 18.267 19.000 0.027 0.000 0.821 83 A HN 0.582 nan 8.150 nan 0.000 0.443 84 D N 0.337 120.780 120.400 0.071 0.000 2.104 84 D HA -0.103 4.537 4.640 0.000 0.000 0.194 84 D C 2.219 178.576 176.300 0.096 0.000 0.994 84 D CA 1.711 55.798 54.000 0.145 0.000 0.830 84 D CB -0.376 40.527 40.800 0.172 0.000 0.959 84 D HN 0.412 nan 8.370 nan 0.000 0.452 85 A N 0.579 123.421 122.820 0.038 0.000 1.902 85 A HA -0.224 4.096 4.320 0.000 0.000 0.217 85 A C 2.157 179.730 177.584 -0.019 0.000 1.181 85 A CA 1.849 53.878 52.037 -0.014 0.000 0.623 85 A CB -0.579 18.405 19.000 -0.028 0.000 0.818 85 A HN 0.160 nan 8.150 nan 0.000 0.443 86 R N -0.405 120.096 120.500 0.002 0.000 2.083 86 R HA -0.130 4.210 4.340 0.000 0.000 0.237 86 R C 1.922 178.235 176.300 0.022 0.000 1.137 86 R CA 1.963 58.067 56.100 0.007 0.000 0.951 86 R CB -0.500 29.808 30.300 0.013 0.000 0.851 86 R HN 0.292 nan 8.270 nan 0.000 0.434 87 V N 1.245 121.184 119.914 0.041 0.000 2.407 87 V HA -0.247 3.873 4.120 0.000 0.000 0.248 87 V C 2.311 178.423 176.094 0.030 0.000 1.055 87 V CA 1.702 64.040 62.300 0.063 0.000 1.049 87 V CB -0.323 31.572 31.823 0.119 0.000 0.662 87 V HN 0.355 nan 8.190 nan 0.000 0.455 88 L N -0.926 120.260 121.223 -0.062 0.000 2.109 88 L HA -0.090 4.250 4.340 0.000 0.000 0.207 88 L C 2.428 179.329 176.870 0.052 0.000 1.086 88 L CA 0.804 55.572 54.840 -0.120 0.000 0.760 88 L CB -0.494 41.402 42.059 -0.273 0.000 0.910 88 L HN 0.171 nan 8.230 nan 0.000 0.437 89 V N -0.108 119.820 119.914 0.024 0.000 2.343 89 V HA -0.292 3.828 4.120 0.000 0.000 0.247 89 V C 2.112 178.249 176.094 0.072 0.000 1.051 89 V CA 1.848 64.173 62.300 0.043 0.000 1.036 89 V CB -0.499 31.315 31.823 -0.014 0.000 0.654 89 V HN 0.437 nan 8.190 nan 0.000 0.451 90 D N -0.419 120.021 120.400 0.067 0.000 2.092 90 D HA -0.205 4.435 4.640 0.000 0.000 0.193 90 D C 1.901 178.250 176.300 0.082 0.000 0.994 90 D CA 1.480 55.517 54.000 0.062 0.000 0.828 90 D CB -0.426 40.413 40.800 0.065 0.000 0.963 90 D HN 0.445 nan 8.370 nan 0.000 0.450 91 F N 1.737 121.675 119.950 -0.020 0.000 2.091 91 F HA -0.261 4.266 4.527 0.000 0.000 0.299 91 F C 2.262 178.055 175.800 -0.010 0.000 1.103 91 F CA 1.990 59.975 58.000 -0.025 0.000 1.228 91 F CB -0.253 38.708 39.000 -0.065 0.000 0.984 91 F HN -0.046 nan 8.300 nan 0.000 0.477 92 A N 0.467 123.415 122.820 0.213 0.000 1.908 92 A HA -0.223 4.097 4.320 0.000 0.000 0.218 92 A C 2.291 179.882 177.584 0.011 0.000 1.181 92 A CA 1.925 54.047 52.037 0.140 0.000 0.627 92 A CB -0.778 18.412 19.000 0.316 0.000 0.818 92 A HN 0.494 nan 8.150 nan 0.000 0.445 93 R N -0.751 119.758 120.500 0.015 0.000 2.081 93 R HA -0.031 4.309 4.340 0.000 0.000 0.235 93 R C 1.995 178.256 176.300 -0.064 0.000 1.131 93 R CA 1.660 57.754 56.100 -0.009 0.000 0.960 93 R CB -0.435 29.865 30.300 -0.000 0.000 0.856 93 R HN 0.579 nan 8.270 nan 0.000 0.436 94 I N -0.208 120.289 120.570 -0.121 0.000 2.353 94 I HA -0.231 3.939 4.170 0.000 0.000 0.248 94 I C 2.520 178.508 176.117 -0.216 0.000 1.119 94 I CA 0.912 62.118 61.300 -0.156 0.000 1.417 94 I CB -0.209 37.688 38.000 -0.172 0.000 1.078 94 I HN 0.139 nan 8.210 nan 0.000 0.421 95 S N 0.527 116.021 115.700 -0.342 0.000 2.368 95 S HA -0.172 4.298 4.470 0.000 0.000 0.225 95 S C 2.222 176.732 174.600 -0.149 0.000 1.030 95 S CA 1.435 59.439 58.200 -0.328 0.000 0.999 95 S CB -0.176 62.740 63.200 -0.473 0.000 0.844 95 S HN 0.474 nan 8.310 nan 0.000 0.459 96 A N 1.058 123.819 122.820 -0.098 0.000 1.902 96 A HA -0.098 4.222 4.320 0.000 0.000 0.217 96 A C 2.214 179.788 177.584 -0.016 0.000 1.181 96 A CA 1.417 53.435 52.037 -0.033 0.000 0.623 96 A CB -0.649 18.354 19.000 0.005 0.000 0.818 96 A HN 0.524 nan 8.150 nan 0.000 0.443 97 Q N -0.223 119.557 119.800 -0.033 0.000 2.119 97 Q HA -0.180 4.160 4.340 0.000 0.000 0.201 97 Q C 2.170 178.150 176.000 -0.032 0.000 0.972 97 Q CA 1.682 57.472 55.803 -0.022 0.000 0.847 97 Q CB -0.512 28.209 28.738 -0.028 0.000 0.903 97 Q HN 0.830 nan 8.270 nan 0.000 0.433 98 Q N 0.477 120.241 119.800 -0.059 0.000 2.061 98 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 98 Q C 2.052 178.029 176.000 -0.038 0.000 0.984 98 Q CA 1.596 57.361 55.803 -0.063 0.000 0.846 98 Q CB -0.133 28.552 28.738 -0.089 0.000 0.902 98 Q HN 0.461 nan 8.270 nan 0.000 0.421 99 E N 1.072 121.274 120.200 0.003 0.000 2.077 99 E HA -0.213 4.137 4.350 0.000 0.000 0.193 99 E C 1.679 178.350 176.600 0.118 0.000 0.989 99 E CA 1.188 57.648 56.400 0.101 0.000 0.800 99 E CB 0.160 29.926 29.700 0.110 0.000 0.746 99 E HN 0.191 nan 8.360 nan 0.000 0.452 100 K N -0.132 120.307 120.400 0.065 0.000 2.097 100 K HA -0.098 4.222 4.320 0.000 0.000 0.206 100 K C 2.092 178.709 176.600 0.028 0.000 1.049 100 K CA 1.208 57.533 56.287 0.064 0.000 0.933 100 K CB 0.053 32.586 32.500 0.055 0.000 0.717 100 K HN 0.034 nan 8.250 nan 0.000 0.442 101 V N 1.054 120.962 119.914 -0.011 0.000 2.358 101 V HA -0.232 3.888 4.120 0.000 0.000 0.246 101 V C 2.076 178.115 176.094 -0.093 0.000 1.047 101 V CA 2.039 64.315 62.300 -0.041 0.000 1.035 101 V CB -0.510 31.284 31.823 -0.049 0.000 0.658 101 V HN 0.382 nan 8.190 nan 0.000 0.452 102 T N -0.830 113.624 114.554 -0.168 0.000 2.737 102 T HA -0.157 4.193 4.350 0.000 0.000 0.265 102 T C 1.582 175.999 174.700 -0.472 0.000 1.038 102 T CA 1.972 63.834 62.100 -0.395 0.000 1.144 102 T CB -0.248 68.238 68.868 -0.636 0.000 0.866 102 T HN 0.562 nan 8.240 nan 0.000 0.434 103 Y N -0.472 119.819 120.300 -0.015 0.000 2.444 103 Y HA 0.443 4.993 4.550 0.000 0.000 0.252 103 Y C 2.048 177.941 175.900 -0.012 0.000 1.091 103 Y CA -0.080 58.011 58.100 -0.014 0.000 1.276 103 Y CB 0.294 38.744 38.460 -0.017 0.000 1.170 103 Y HN 0.318 nan 8.280 nan 0.000 0.517 104 G N 0.299 109.163 108.800 0.107 0.000 2.258 104 G HA2 -0.240 3.720 3.960 0.000 0.000 0.233 104 G HA3 -0.240 3.720 3.960 0.000 0.000 0.233 104 G C 0.320 175.262 174.900 0.070 0.000 1.006 104 G CA 0.285 45.426 45.100 0.069 0.000 0.620 104 G HN 0.691 nan 8.290 nan 0.000 0.511 105 S N -1.407 114.349 115.700 0.093 0.000 2.643 105 S HA 0.701 5.171 4.470 0.000 0.000 0.270 105 S C -1.118 173.516 174.600 0.056 0.000 1.166 105 S CA -0.268 57.965 58.200 0.055 0.000 0.815 105 S CB 1.961 65.167 63.200 0.011 0.000 1.139 105 S HN 1.303 nan 8.310 nan 0.000 0.472 106 L N 2.849 124.086 121.223 0.024 0.000 2.297 106 L HA 0.541 4.881 4.340 0.000 0.000 0.277 106 L C 0.292 177.142 176.870 -0.033 0.000 1.040 106 L CA -0.505 54.340 54.840 0.008 0.000 0.867 106 L CB 0.837 42.916 42.059 0.034 0.000 1.244 106 L HN 0.755 nan 8.230 nan 0.000 0.433 107 V N 3.381 123.255 119.914 -0.067 0.000 2.379 107 V HA -0.011 4.109 4.120 0.000 0.000 0.245 107 V C 0.715 176.774 176.094 -0.058 0.000 1.044 107 V CA 1.105 63.359 62.300 -0.077 0.000 1.036 107 V CB -0.366 31.391 31.823 -0.110 0.000 0.664 107 V HN 0.789 nan 8.190 nan 0.000 0.453 108 N N -0.601 118.062 118.700 -0.061 0.000 2.504 108 N HA 0.316 5.056 4.740 0.000 0.000 0.280 108 N C 0.288 175.770 175.510 -0.046 0.000 1.052 108 N CA -0.288 52.742 53.050 -0.034 0.000 0.887 108 N CB 1.561 40.020 38.487 -0.046 0.000 1.323 108 N HN 0.119 nan 8.380 nan 0.000 0.509 109 I N 1.701 122.273 120.570 0.003 0.000 2.530 109 I HA -0.210 3.960 4.170 0.000 0.000 0.257 109 I C 2.073 178.032 176.117 -0.262 0.000 1.179 109 I CA 0.886 62.162 61.300 -0.041 0.000 1.440 109 I CB 0.110 38.181 38.000 0.118 0.000 1.087 109 I HN 0.668 nan 8.210 nan 0.000 0.440 110 E N 1.287 121.315 120.200 -0.288 0.000 2.160 110 E HA -0.237 4.113 4.350 0.000 0.000 0.195 110 E C 1.833 178.174 176.600 -0.432 0.000 0.991 110 E CA 1.216 57.228 56.400 -0.646 0.000 0.810 110 E CB 0.075 29.604 29.700 -0.284 0.000 0.742 110 E HN 0.532 nan 8.360 nan 0.000 0.466 111 N N 0.750 119.299 118.700 -0.252 0.000 2.142 111 N HA -0.169 4.571 4.740 0.000 0.000 0.186 111 N C 2.047 177.437 175.510 -0.200 0.000 1.023 111 N CA 0.919 53.857 53.050 -0.187 0.000 0.852 111 N CB -0.317 38.094 38.487 -0.127 0.000 0.998 111 N HN 0.205 nan 8.380 nan 0.000 0.424 112 L N 1.708 122.794 121.223 -0.228 0.000 2.012 112 L HA -0.119 4.221 4.340 0.000 0.000 0.210 112 L C 2.160 178.799 176.870 -0.385 0.000 1.073 112 L CA 1.392 56.084 54.840 -0.247 0.000 0.748 112 L CB -0.684 41.233 42.059 -0.236 0.000 0.891 112 L HN -0.127 nan 8.230 nan 0.000 0.431 113 V N -0.172 119.384 119.914 -0.596 0.000 2.343 113 V HA -0.319 3.801 4.120 0.000 0.000 0.247 113 V C 2.609 178.471 176.094 -0.387 0.000 1.051 113 V CA 2.178 64.043 62.300 -0.725 0.000 1.036 113 V CB -0.781 30.515 31.823 -0.878 0.000 0.654 113 V HN 0.479 nan 8.190 nan 0.000 0.451 114 K N -0.155 120.060 120.400 -0.308 0.000 2.063 114 K HA -0.173 4.147 4.320 0.000 0.000 0.208 114 K C 2.379 178.928 176.600 -0.086 0.000 1.048 114 K CA 1.487 57.675 56.287 -0.166 0.000 0.928 114 K CB -0.269 32.149 32.500 -0.138 0.000 0.713 114 K HN 0.428 nan 8.250 nan 0.000 0.442 115 R N 0.487 120.952 120.500 -0.058 0.000 2.081 115 R HA -0.102 4.238 4.340 0.000 0.000 0.235 115 R C 2.330 178.709 176.300 0.132 0.000 1.131 115 R CA 1.290 57.432 56.100 0.069 0.000 0.960 115 R CB -0.488 29.875 30.300 0.104 0.000 0.856 115 R HN 0.024 nan 8.270 nan 0.000 0.436 116 V N 1.081 121.039 119.914 0.074 0.000 2.295 116 V HA -0.223 3.897 4.120 0.000 0.000 0.246 116 V C 2.478 178.487 176.094 -0.142 0.000 1.049 116 V CA 1.971 64.265 62.300 -0.011 0.000 1.024 116 V CB -0.748 31.104 31.823 0.047 0.000 0.648 116 V HN 0.392 nan 8.190 nan 0.000 0.447 117 A N -0.198 122.569 122.820 -0.088 0.000 1.972 117 A HA -0.230 4.090 4.320 0.000 0.000 0.219 117 A C 1.953 179.506 177.584 -0.051 0.000 1.169 117 A CA 1.917 53.917 52.037 -0.063 0.000 0.635 117 A CB -0.546 18.429 19.000 -0.042 0.000 0.810 117 A HN 0.539 nan 8.150 nan 0.000 0.446 118 D N -0.939 119.436 120.400 -0.041 0.000 2.144 118 D HA -0.125 4.515 4.640 0.000 0.000 0.200 118 D C 2.061 178.356 176.300 -0.008 0.000 0.978 118 D CA 1.604 55.603 54.000 -0.001 0.000 0.833 118 D CB -0.326 40.488 40.800 0.024 0.000 0.961 118 D HN 0.589 nan 8.370 nan 0.000 0.470 119 Q N 0.232 119.954 119.800 -0.130 0.000 2.084 119 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 119 Q C 2.029 177.976 176.000 -0.089 0.000 0.978 119 Q CA 1.394 57.060 55.803 -0.228 0.000 0.844 119 Q CB -0.172 28.078 28.738 -0.814 0.000 0.898 119 Q HN 0.257 nan 8.270 nan 0.000 0.426 120 M N -0.367 119.148 119.600 -0.142 0.000 2.132 120 M HA -0.155 4.325 4.480 0.000 0.000 0.263 120 M C 2.315 178.704 176.300 0.148 0.000 1.065 120 M CA 1.557 56.869 55.300 0.021 0.000 1.122 120 M CB -0.347 32.218 32.600 -0.059 0.000 1.365 120 M HN 0.273 nan 8.290 nan 0.000 0.411 121 Q N 1.022 120.879 119.800 0.095 0.000 2.096 121 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 121 Q C 1.849 177.955 176.000 0.177 0.000 0.982 121 Q CA 1.865 57.733 55.803 0.108 0.000 0.850 121 Q CB -0.305 28.477 28.738 0.073 0.000 0.901 121 Q HN 0.629 nan 8.270 nan 0.000 0.422 122 Q N -0.846 119.101 119.800 0.245 0.000 2.135 122 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 122 Q C 1.136 177.353 176.000 0.362 0.000 0.981 122 Q CA 1.444 57.450 55.803 0.338 0.000 0.856 122 Q CB -0.080 28.829 28.738 0.284 0.000 0.902 122 Q HN 0.424 nan 8.270 nan 0.000 0.425 123 Y N -0.281 120.090 120.300 0.118 0.000 2.578 123 Y HA -0.024 4.526 4.550 0.000 0.000 0.297 123 Y C 2.017 177.933 175.900 0.027 0.000 1.176 123 Y CA 1.256 59.389 58.100 0.056 0.000 1.315 123 Y CB 0.022 38.468 38.460 -0.023 0.000 1.031 123 Y HN 0.284 nan 8.280 nan 0.000 0.524 124 T N -4.524 110.121 114.554 0.153 0.000 3.023 124 T HA 0.056 4.406 4.350 0.000 0.000 0.253 124 T C 1.436 176.107 174.700 -0.047 0.000 1.038 124 T CA 0.320 62.437 62.100 0.028 0.000 0.962 124 T CB 0.287 69.155 68.868 0.000 0.000 1.018 124 T HN 0.360 nan 8.240 nan 0.000 0.521 125 Q N -0.808 118.983 119.800 -0.015 0.000 2.422 125 Q HA 0.317 4.657 4.340 0.000 0.000 0.255 125 Q C -0.731 175.100 176.000 -0.282 0.000 0.864 125 Q CA -0.263 55.440 55.803 -0.167 0.000 0.968 125 Q CB 0.586 29.196 28.738 -0.213 0.000 1.130 125 Q HN 0.623 nan 8.270 nan 0.000 0.556 126 Y N -0.074 120.174 120.300 -0.086 0.000 2.334 126 Y HA 0.540 5.090 4.550 0.000 0.000 0.328 126 Y C 0.867 176.693 175.900 -0.122 0.000 1.130 126 Y CA -0.464 57.573 58.100 -0.106 0.000 1.163 126 Y CB 1.405 39.780 38.460 -0.141 0.000 1.207 126 Y HN 0.066 nan 8.280 nan 0.000 0.471 127 G N 0.190 109.012 108.800 0.038 0.000 2.634 127 G HA2 0.401 4.361 3.960 0.000 0.000 0.255 127 G HA3 0.401 4.361 3.960 0.000 0.000 0.255 127 G C 0.831 175.718 174.900 -0.023 0.000 1.205 127 G CA -0.066 45.029 45.100 -0.007 0.000 0.884 127 G HN 1.237 nan 8.290 nan 0.000 0.549 128 G N -2.224 106.553 108.800 -0.038 0.000 2.176 128 G HA2 0.028 3.989 3.960 0.000 0.000 0.253 128 G HA3 0.028 3.989 3.960 0.000 0.000 0.253 128 G C 0.317 175.167 174.900 -0.084 0.000 0.979 128 G CA 0.960 46.029 45.100 -0.052 0.000 0.641 128 G HN 2.157 nan 8.290 nan 0.000 0.530 129 V N -2.496 117.355 119.914 -0.106 0.000 3.114 129 V HA 0.951 5.071 4.120 0.000 0.000 0.308 129 V C -0.150 175.909 176.094 -0.058 0.000 1.168 129 V CA -0.828 61.396 62.300 -0.127 0.000 1.015 129 V CB 1.663 33.273 31.823 -0.355 0.000 1.050 129 V HN 0.952 nan 8.190 nan 0.000 0.433 130 R N 1.570 122.059 120.500 -0.019 0.000 2.643 130 R HA 0.828 5.168 4.340 0.000 0.000 0.272 130 R C -2.831 173.478 176.300 0.016 0.000 0.995 130 R CA -1.879 54.220 56.100 -0.002 0.000 1.032 130 R CB 0.828 31.126 30.300 -0.004 0.000 1.126 130 R HN 0.489 nan 8.270 nan 0.000 0.505 131 P HA -0.049 nan 4.420 nan 0.000 0.270 131 P C -1.100 176.171 177.300 -0.048 0.000 1.223 131 P CA -0.020 63.106 63.100 0.044 0.000 0.785 131 P CB 0.187 31.924 31.700 0.062 0.000 0.923 132 Y N -0.305 119.991 120.300 -0.006 0.000 2.425 132 Y HA 0.315 4.865 4.550 0.000 0.000 0.331 132 Y C 1.856 177.748 175.900 -0.013 0.000 1.157 132 Y CA 0.375 58.448 58.100 -0.046 0.000 1.372 132 Y CB 0.042 38.432 38.460 -0.117 0.000 1.253 132 Y HN 0.387 nan 8.280 nan 0.000 0.536 133 G N 3.025 111.906 108.800 0.134 0.000 3.717 133 G HA2 0.431 4.391 3.960 0.000 0.000 0.258 133 G HA3 0.431 4.391 3.960 0.000 0.000 0.258 133 G C -1.028 173.918 174.900 0.077 0.000 1.088 133 G CA -0.124 45.030 45.100 0.089 0.000 1.737 133 G HN 0.394 nan 8.290 nan 0.000 0.648 134 V N -0.167 119.795 119.914 0.080 0.000 2.808 134 V HA 0.540 4.660 4.120 0.000 0.000 0.308 134 V C -0.320 175.787 176.094 0.022 0.000 1.099 134 V CA -0.821 61.502 62.300 0.038 0.000 0.920 134 V CB 2.103 33.937 31.823 0.018 0.000 1.014 134 V HN 0.282 nan 8.190 nan 0.000 0.425 135 S N 4.063 119.766 115.700 0.005 0.000 2.537 135 S HA 0.912 5.382 4.470 0.000 0.000 0.301 135 S C -0.915 173.664 174.600 -0.035 0.000 1.092 135 S CA -0.555 57.648 58.200 0.004 0.000 1.048 135 S CB 1.608 64.816 63.200 0.012 0.000 1.053 135 S HN 0.476 nan 8.310 nan 0.000 0.501 136 L N 2.079 123.285 121.223 -0.029 0.000 2.401 136 L HA 0.632 4.972 4.340 0.000 0.000 0.266 136 L C -0.843 175.980 176.870 -0.077 0.000 0.991 136 L CA -0.331 54.426 54.840 -0.139 0.000 0.818 136 L CB 1.274 43.170 42.059 -0.271 0.000 1.321 136 L HN 0.549 nan 8.230 nan 0.000 0.413 137 I N 1.997 122.472 120.570 -0.158 0.000 2.354 137 I HA 0.407 4.577 4.170 0.000 0.000 0.292 137 I C -0.954 175.067 176.117 -0.161 0.000 0.989 137 I CA -0.185 61.088 61.300 -0.046 0.000 1.188 137 I CB 1.066 39.044 38.000 -0.036 0.000 1.342 137 I HN 0.342 nan 8.210 nan 0.000 0.457 138 F N 4.759 124.797 119.950 0.148 0.000 2.443 138 F HA 0.729 5.256 4.527 0.000 0.000 0.335 138 F C 0.359 176.283 175.800 0.207 0.000 1.104 138 F CA -0.480 57.616 58.000 0.161 0.000 1.013 138 F CB 1.821 40.930 39.000 0.183 0.000 1.136 138 F HN 0.412 nan 8.300 nan 0.000 0.470 139 A N 2.108 125.141 122.820 0.355 0.000 2.422 139 A HA 0.925 5.246 4.320 0.000 0.000 0.302 139 A C -0.454 177.371 177.584 0.403 0.000 1.041 139 A CA -0.102 52.127 52.037 0.320 0.000 0.708 139 A CB 1.439 20.592 19.000 0.255 0.000 1.257 139 A HN 1.070 nan 8.150 nan 0.000 0.414 140 G N 0.317 109.303 108.800 0.310 0.000 2.427 140 G HA2 0.518 4.478 3.960 0.000 0.000 0.306 140 G HA3 0.518 4.478 3.960 0.000 0.000 0.306 140 G C -1.879 173.106 174.900 0.143 0.000 1.280 140 G CA -0.553 44.727 45.100 0.301 0.000 0.837 140 G HN 0.653 nan 8.290 nan 0.000 0.482 141 I N 2.077 122.727 120.570 0.133 0.000 2.433 141 I HA 0.485 4.655 4.170 0.000 0.000 0.292 141 I C -0.794 175.342 176.117 0.032 0.000 1.001 141 I CA -0.632 60.696 61.300 0.047 0.000 1.119 141 I CB 1.144 39.150 38.000 0.011 0.000 1.289 141 I HN 0.830 nan 8.210 nan 0.000 0.438 142 D N 3.960 124.362 120.400 0.004 0.000 2.846 142 D HA 0.237 4.877 4.640 0.000 0.000 0.273 142 D C 0.345 176.614 176.300 -0.052 0.000 1.145 142 D CA -0.471 53.512 54.000 -0.028 0.000 1.091 142 D CB 0.658 41.464 40.800 0.011 0.000 1.364 142 D HN 0.358 nan 8.370 nan 0.000 0.613 143 Q N -1.014 118.754 119.800 -0.053 0.000 2.291 143 Q HA 0.031 4.371 4.340 0.000 0.000 0.205 143 Q C 1.642 177.620 176.000 -0.037 0.000 0.970 143 Q CA 0.797 56.568 55.803 -0.054 0.000 0.876 143 Q CB -0.127 28.578 28.738 -0.056 0.000 0.935 143 Q HN 0.436 nan 8.270 nan 0.000 0.455 144 I N -0.753 119.803 120.570 -0.023 0.000 2.406 144 I HA -0.030 4.140 4.170 0.000 0.000 0.249 144 I C 1.256 177.359 176.117 -0.022 0.000 1.122 144 I CA 1.218 62.508 61.300 -0.016 0.000 1.431 144 I CB -0.006 37.996 38.000 0.003 0.000 1.087 144 I HN 0.212 nan 8.210 nan 0.000 0.424 145 G N -1.044 107.742 108.800 -0.024 0.000 2.320 145 G HA2 0.078 4.039 3.960 0.000 0.000 0.274 145 G HA3 0.078 4.039 3.960 0.000 0.000 0.274 145 G C -3.005 171.872 174.900 -0.038 0.000 1.324 145 G CA -1.021 44.056 45.100 -0.038 0.000 0.957 145 G HN -0.210 nan 8.290 nan 0.000 0.481 146 P HA 0.428 nan 4.420 nan 0.000 0.268 146 P C -0.601 176.663 177.300 -0.060 0.000 1.204 146 P CA 0.126 63.177 63.100 -0.081 0.000 0.768 146 P CB 0.532 32.138 31.700 -0.157 0.000 0.842 147 R N 2.670 123.158 120.500 -0.020 0.000 2.686 147 R HA 0.718 5.059 4.340 0.000 0.000 0.283 147 R C -1.167 175.101 176.300 -0.054 0.000 0.978 147 R CA -1.088 54.976 56.100 -0.060 0.000 0.897 147 R CB 1.565 31.943 30.300 0.131 0.000 1.192 147 R HN 0.384 nan 8.270 nan 0.000 0.457 148 L N 2.335 123.403 121.223 -0.258 0.000 2.482 148 L HA 0.586 4.926 4.340 0.000 0.000 0.269 148 L C -1.795 174.933 176.870 -0.236 0.000 0.967 148 L CA -0.288 54.496 54.840 -0.093 0.000 0.851 148 L CB 1.188 43.234 42.059 -0.020 0.000 1.242 148 L HN 0.514 nan 8.230 nan 0.000 0.404 149 F N 2.596 122.683 119.950 0.228 0.000 2.577 149 F HA 0.661 5.188 4.527 0.000 0.000 0.318 149 F C -0.208 175.782 175.800 0.316 0.000 1.065 149 F CA -0.502 57.645 58.000 0.246 0.000 0.929 149 F CB 1.984 41.093 39.000 0.181 0.000 1.237 149 F HN 0.613 nan 8.300 nan 0.000 0.468 150 D N -0.055 120.674 120.400 0.549 0.000 2.497 150 D HA 0.576 5.216 4.640 0.000 0.000 0.243 150 D C -1.384 175.116 176.300 0.333 0.000 1.039 150 D CA -0.764 53.472 54.000 0.392 0.000 1.052 150 D CB 1.785 42.761 40.800 0.293 0.000 1.344 150 D HN 0.646 nan 8.370 nan 0.000 0.553 151 C N 1.606 121.048 119.300 0.237 0.000 2.931 151 C HA 0.553 5.013 4.460 0.000 0.000 0.370 151 C C -1.627 173.431 174.990 0.114 0.000 1.071 151 C CA -0.427 58.698 59.018 0.179 0.000 1.266 151 C CB 0.490 28.367 27.740 0.228 0.000 1.691 151 C HN 0.810 nan 8.230 nan 0.000 0.511 152 D N 4.668 125.120 120.400 0.086 0.000 2.506 152 D HA 0.549 5.189 4.640 0.000 0.000 0.254 152 D C -2.218 174.113 176.300 0.052 0.000 1.089 152 D CA -1.580 52.457 54.000 0.063 0.000 1.050 152 D CB 0.779 41.616 40.800 0.063 0.000 1.221 152 D HN 0.220 nan 8.370 nan 0.000 0.589 153 P HA -0.028 nan 4.420 nan 0.000 0.219 153 P C 0.995 178.333 177.300 0.064 0.000 1.146 153 P CA 2.248 65.390 63.100 0.070 0.000 0.808 153 P CB -0.011 31.731 31.700 0.070 0.000 0.779 154 A N -0.962 121.883 122.820 0.042 0.000 2.119 154 A HA 0.322 4.642 4.320 0.000 0.000 0.216 154 A C 1.747 179.353 177.584 0.036 0.000 1.152 154 A CA 1.081 53.136 52.037 0.029 0.000 0.708 154 A CB -1.293 17.712 19.000 0.010 0.000 0.805 154 A HN 0.255 nan 8.150 nan 0.000 0.460 155 G N -1.384 107.438 108.800 0.037 0.000 2.132 155 G HA2 -0.208 3.752 3.960 0.000 0.000 0.234 155 G HA3 -0.208 3.752 3.960 0.000 0.000 0.234 155 G C 0.274 175.191 174.900 0.029 0.000 0.989 155 G CA 0.333 45.448 45.100 0.026 0.000 0.676 155 G HN 0.596 nan 8.290 nan 0.000 0.522 156 T N 1.248 115.826 114.554 0.040 0.000 2.870 156 T HA 0.517 4.867 4.350 0.000 0.000 0.300 156 T C 0.738 175.479 174.700 0.068 0.000 0.989 156 T CA 0.818 62.945 62.100 0.046 0.000 1.139 156 T CB 0.998 69.895 68.868 0.048 0.000 0.920 156 T HN 1.030 nan 8.240 nan 0.000 0.537 157 I N 1.068 121.675 120.570 0.063 0.000 2.569 157 I HA 0.739 4.909 4.170 0.000 0.000 0.296 157 I C -0.708 175.465 176.117 0.094 0.000 1.028 157 I CA -0.988 60.373 61.300 0.102 0.000 1.082 157 I CB 2.227 40.263 38.000 0.060 0.000 1.264 157 I HN 0.397 nan 8.210 nan 0.000 0.429 158 N N 2.763 121.535 118.700 0.120 0.000 2.284 158 N HA 0.381 5.121 4.740 0.000 0.000 0.289 158 N C -1.700 173.707 175.510 -0.171 0.000 1.179 158 N CA -0.848 52.137 53.050 -0.109 0.000 0.774 158 N CB 2.374 40.672 38.487 -0.315 0.000 1.548 158 N HN 0.734 nan 8.380 nan 0.000 0.473 159 E N 1.154 121.135 120.200 -0.365 0.000 2.191 159 E HA 0.392 4.742 4.350 0.000 0.000 0.278 159 E C -1.414 174.808 176.600 -0.630 0.000 0.972 159 E CA -0.387 55.699 56.400 -0.523 0.000 0.804 159 E CB 0.917 30.314 29.700 -0.505 0.000 1.110 159 E HN 0.454 nan 8.360 nan 0.000 0.394 160 Y N 1.524 121.687 120.300 -0.229 0.000 2.605 160 Y HA 0.284 4.834 4.550 0.000 0.000 0.343 160 Y C 0.825 176.617 175.900 -0.180 0.000 1.036 160 Y CA -0.845 57.157 58.100 -0.163 0.000 1.065 160 Y CB 1.689 40.069 38.460 -0.133 0.000 1.288 160 Y HN 0.429 nan 8.280 nan 0.000 0.481 161 K N 0.978 121.386 120.400 0.014 0.000 2.166 161 K HA 0.475 4.795 4.320 0.000 0.000 0.201 161 K C -0.213 176.207 176.600 -0.299 0.000 1.052 161 K CA 0.833 57.059 56.287 -0.101 0.000 0.969 161 K CB 0.481 32.935 32.500 -0.076 0.000 0.761 161 K HN 0.573 nan 8.250 nan 0.000 0.459 162 A N 0.229 122.845 122.820 -0.340 0.000 2.574 162 A HA 0.603 4.923 4.320 0.000 0.000 0.297 162 A C -0.903 176.488 177.584 -0.322 0.000 1.062 162 A CA -0.518 51.290 52.037 -0.381 0.000 0.686 162 A CB 2.040 20.642 19.000 -0.664 0.000 1.285 162 A HN -0.045 nan 8.150 nan 0.000 0.403 163 T N -0.756 113.600 114.554 -0.330 0.000 2.718 163 T HA 0.815 5.165 4.350 0.000 0.000 0.306 163 T C -1.446 173.080 174.700 -0.290 0.000 1.485 163 T CA 0.447 62.254 62.100 -0.488 0.000 0.997 163 T CB 1.412 69.658 68.868 -1.038 0.000 1.504 163 T HN 2.461 nan 8.240 nan 0.000 0.497 164 A N 1.349 124.011 122.820 -0.264 0.000 2.609 164 A HA 0.918 5.238 4.320 0.000 0.000 0.291 164 A C -1.263 176.242 177.584 -0.131 0.000 1.096 164 A CA -0.743 51.199 52.037 -0.159 0.000 0.684 164 A CB 1.115 20.045 19.000 -0.117 0.000 1.282 164 A HN 1.287 nan 8.150 nan 0.000 0.412 165 I N -2.219 118.295 120.570 -0.093 0.000 3.174 165 I HA 0.957 5.127 4.170 0.000 0.000 0.313 165 I C 0.324 176.410 176.117 -0.053 0.000 1.155 165 I CA -0.440 60.821 61.300 -0.065 0.000 0.977 165 I CB 1.989 39.955 38.000 -0.057 0.000 1.248 165 I HN 2.120 nan 8.210 nan 0.000 0.453 166 G N 2.185 110.964 108.800 -0.036 0.000 2.610 166 G HA2 -0.170 3.790 3.960 0.000 0.000 0.304 166 G HA3 -0.170 3.790 3.960 0.000 0.000 0.304 166 G C 0.344 175.230 174.900 -0.024 0.000 1.309 166 G CA 0.082 45.163 45.100 -0.030 0.000 0.906 166 G HN 1.468 nan 8.290 nan 0.000 0.521 167 S N -1.057 114.630 115.700 -0.021 0.000 2.370 167 S HA 0.083 4.553 4.470 0.000 0.000 0.226 167 S C 2.292 176.882 174.600 -0.017 0.000 1.033 167 S CA 2.153 60.344 58.200 -0.015 0.000 1.011 167 S CB -0.403 62.788 63.200 -0.014 0.000 0.852 167 S HN 2.206 nan 8.310 nan 0.000 0.457 168 G N 1.039 109.823 108.800 -0.027 0.000 3.181 168 G HA2 0.150 4.110 3.960 0.000 0.000 0.219 168 G HA3 0.150 4.110 3.960 0.000 0.000 0.219 168 G C 0.983 175.864 174.900 -0.031 0.000 1.182 168 G CA 0.042 45.125 45.100 -0.029 0.000 0.791 168 G HN 0.564 nan 8.290 nan 0.000 0.537 169 K N 0.725 121.106 120.400 -0.031 0.000 2.034 169 K HA -0.195 4.125 4.320 0.000 0.000 0.214 169 K C 1.699 178.284 176.600 -0.025 0.000 1.051 169 K CA 1.968 58.232 56.287 -0.038 0.000 0.931 169 K CB -0.057 32.421 32.500 -0.036 0.000 0.715 169 K HN 0.118 nan 8.250 nan 0.000 0.446 170 D N 0.017 120.412 120.400 -0.008 0.000 2.117 170 D HA -0.122 4.518 4.640 0.000 0.000 0.197 170 D C 1.792 178.103 176.300 0.019 0.000 0.987 170 D CA 1.426 55.430 54.000 0.006 0.000 0.829 170 D CB -0.279 40.528 40.800 0.012 0.000 0.961 170 D HN 0.413 nan 8.370 nan 0.000 0.460 171 A N 0.463 123.294 122.820 0.018 0.000 1.873 171 A HA -0.121 4.199 4.320 0.000 0.000 0.215 171 A C 2.514 180.133 177.584 0.058 0.000 1.186 171 A CA 1.243 53.303 52.037 0.038 0.000 0.616 171 A CB -0.804 18.208 19.000 0.020 0.000 0.823 171 A HN 0.132 nan 8.150 nan 0.000 0.442 172 V N -0.257 119.662 119.914 0.009 0.000 2.287 172 V HA -0.247 3.873 4.120 0.000 0.000 0.248 172 V C 2.583 178.714 176.094 0.062 0.000 1.053 172 V CA 2.063 64.362 62.300 -0.001 0.000 1.027 172 V CB -0.850 30.935 31.823 -0.063 0.000 0.646 172 V HN 0.366 nan 8.190 nan 0.000 0.447 173 V N -0.128 119.799 119.914 0.021 0.000 2.343 173 V HA -0.256 3.864 4.120 0.000 0.000 0.247 173 V C 2.571 178.704 176.094 0.064 0.000 1.051 173 V CA 2.320 64.629 62.300 0.015 0.000 1.036 173 V CB -0.718 31.092 31.823 -0.022 0.000 0.654 173 V HN 0.565 nan 8.190 nan 0.000 0.451 174 S N -0.237 115.509 115.700 0.077 0.000 2.353 174 S HA -0.254 4.216 4.470 0.000 0.000 0.222 174 S C 1.784 176.452 174.600 0.113 0.000 1.035 174 S CA 2.191 60.440 58.200 0.080 0.000 1.025 174 S CB -0.572 62.674 63.200 0.077 0.000 0.902 174 S HN 0.613 nan 8.310 nan 0.000 0.440 175 F N 2.067 122.022 119.950 0.008 0.000 2.069 175 F HA -0.142 4.386 4.527 0.000 0.000 0.298 175 F C 1.882 177.703 175.800 0.035 0.000 1.113 175 F CA 1.431 59.442 58.000 0.018 0.000 1.214 175 F CB -0.263 38.744 39.000 0.013 0.000 0.978 175 F HN 0.088 nan 8.300 nan 0.000 0.474 176 L N -0.070 121.374 121.223 0.368 0.000 2.141 176 L HA -0.173 4.167 4.340 0.000 0.000 0.209 176 L C 2.273 179.224 176.870 0.135 0.000 1.094 176 L CA 1.324 56.323 54.840 0.265 0.000 0.763 176 L CB -0.722 41.443 42.059 0.176 0.000 0.908 176 L HN 0.180 nan 8.230 nan 0.000 0.437 177 E N -0.186 120.060 120.200 0.077 0.000 2.153 177 E HA -0.238 4.112 4.350 0.000 0.000 0.194 177 E C 2.273 178.887 176.600 0.024 0.000 0.988 177 E CA 0.862 57.293 56.400 0.052 0.000 0.811 177 E CB 0.097 29.819 29.700 0.037 0.000 0.746 177 E HN 0.312 nan 8.360 nan 0.000 0.466 178 R N 0.448 120.926 120.500 -0.036 0.000 2.057 178 R HA -0.046 4.294 4.340 0.000 0.000 0.224 178 R C 1.606 177.834 176.300 -0.120 0.000 1.136 178 R CA 1.094 57.135 56.100 -0.099 0.000 0.968 178 R CB 0.263 30.458 30.300 -0.176 0.000 0.863 178 R HN 0.022 nan 8.270 nan 0.000 0.433 179 E N -0.412 119.670 120.200 -0.197 0.000 2.415 179 E HA -0.067 4.283 4.350 0.000 0.000 0.197 179 E C -0.347 176.263 176.600 0.016 0.000 1.007 179 E CA -0.138 56.153 56.400 -0.181 0.000 0.890 179 E CB 0.113 29.526 29.700 -0.478 0.000 0.891 179 E HN 0.244 nan 8.360 nan 0.000 0.496 180 Y N 2.732 123.029 120.300 -0.005 0.000 2.511 180 Y HA 0.026 4.576 4.550 0.000 0.000 0.332 180 Y C -0.188 175.730 175.900 0.030 0.000 1.177 180 Y CA 0.314 58.441 58.100 0.045 0.000 1.422 180 Y CB 0.408 38.905 38.460 0.063 0.000 1.271 180 Y HN -0.309 nan 8.280 nan 0.000 0.550 181 K N 5.151 125.122 120.400 -0.714 0.000 2.378 181 K HA 0.276 4.596 4.320 0.000 0.000 0.252 181 K C -0.892 175.157 176.600 -0.919 0.000 0.931 181 K CA -0.903 55.038 56.287 -0.577 0.000 0.794 181 K CB 2.021 34.362 32.500 -0.265 0.000 1.181 181 K HN 0.660 nan 8.250 nan 0.000 0.425 182 E N 1.388 121.287 120.200 -0.502 0.000 2.408 182 E HA 0.003 4.353 4.350 0.000 0.000 0.259 182 E C -0.065 176.462 176.600 -0.121 0.000 1.110 182 E CA 0.038 56.302 56.400 -0.226 0.000 0.929 182 E CB 0.263 29.962 29.700 -0.002 0.000 0.971 182 E HN 0.538 nan 8.360 nan 0.000 0.438 183 N N 0.532 119.227 118.700 -0.009 0.000 2.741 183 N HA -0.206 4.534 4.740 0.000 0.000 0.250 183 N C -0.828 174.712 175.510 0.051 0.000 1.115 183 N CA 0.097 53.169 53.050 0.037 0.000 0.724 183 N CB -0.875 37.621 38.487 0.016 0.000 1.090 183 N HN 0.381 nan 8.380 nan 0.000 0.558 184 L N 0.867 122.122 121.223 0.053 0.000 2.467 184 L HA 0.244 4.584 4.340 0.000 0.000 0.270 184 L C -1.654 175.286 176.870 0.116 0.000 1.205 184 L CA -1.199 53.671 54.840 0.050 0.000 0.828 184 L CB 0.027 42.092 42.059 0.009 0.000 1.101 184 L HN -0.115 nan 8.230 nan 0.000 0.479 185 P HA -0.035 nan 4.420 nan 0.000 0.270 185 P C 0.370 177.597 177.300 -0.122 0.000 1.223 185 P CA -0.151 62.970 63.100 0.036 0.000 0.785 185 P CB 0.562 32.273 31.700 0.019 0.000 0.923 186 E N 2.166 122.194 120.200 -0.286 0.000 2.049 186 E HA -0.297 4.053 4.350 0.000 0.000 0.198 186 E C 1.685 178.077 176.600 -0.347 0.000 1.007 186 E CA 1.599 57.544 56.400 -0.759 0.000 0.809 186 E CB -0.152 29.219 29.700 -0.549 0.000 0.749 186 E HN 0.289 nan 8.360 nan 0.000 0.450 187 K N 0.135 120.492 120.400 -0.072 0.000 2.103 187 K HA -0.197 4.123 4.320 0.000 0.000 0.207 187 K C 2.001 178.678 176.600 0.128 0.000 1.048 187 K CA 1.784 58.156 56.287 0.142 0.000 0.930 187 K CB 0.051 32.651 32.500 0.167 0.000 0.716 187 K HN 0.220 nan 8.250 nan 0.000 0.444 188 E N -0.418 119.798 120.200 0.027 0.000 2.107 188 E HA -0.130 4.221 4.350 0.000 0.000 0.191 188 E C 1.950 178.556 176.600 0.010 0.000 0.982 188 E CA 0.768 57.190 56.400 0.037 0.000 0.809 188 E CB -0.010 29.701 29.700 0.018 0.000 0.756 188 E HN 0.378 nan 8.360 nan 0.000 0.459 189 A N 1.157 123.938 122.820 -0.066 0.000 1.877 189 A HA -0.139 4.181 4.320 0.000 0.000 0.216 189 A C 2.519 180.050 177.584 -0.089 0.000 1.186 189 A CA 1.135 53.142 52.037 -0.050 0.000 0.620 189 A CB -0.708 18.239 19.000 -0.089 0.000 0.822 189 A HN 0.100 nan 8.150 nan 0.000 0.443 190 V N -0.288 119.498 119.914 -0.214 0.000 2.332 190 V HA -0.247 3.873 4.120 0.000 0.000 0.248 190 V C 2.731 178.682 176.094 -0.237 0.000 1.055 190 V CA 2.514 64.592 62.300 -0.370 0.000 1.038 190 V CB -1.360 29.994 31.823 -0.781 0.000 0.651 190 V HN 0.597 nan 8.190 nan 0.000 0.450 191 T N 0.443 114.993 114.554 -0.006 0.000 2.684 191 T HA -0.200 4.150 4.350 0.000 0.000 0.267 191 T C 1.908 176.654 174.700 0.077 0.000 1.036 191 T CA 1.945 64.134 62.100 0.149 0.000 1.148 191 T CB -0.374 68.628 68.868 0.224 0.000 0.863 191 T HN 0.322 nan 8.240 nan 0.000 0.436 192 L N 1.329 122.599 121.223 0.079 0.000 2.042 192 L HA 0.046 4.386 4.340 0.000 0.000 0.210 192 L C 2.494 179.395 176.870 0.052 0.000 1.076 192 L CA 2.135 57.056 54.840 0.134 0.000 0.749 192 L CB -1.174 40.989 42.059 0.174 0.000 0.893 192 L HN 0.286 nan 8.230 nan 0.000 0.432 193 G N -0.266 108.525 108.800 -0.014 0.000 2.402 193 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 193 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 193 G C 1.527 176.336 174.900 -0.151 0.000 1.162 193 G CA 0.824 45.874 45.100 -0.083 0.000 0.777 193 G HN 0.360 nan 8.290 nan 0.000 0.539 194 I N 0.939 121.429 120.570 -0.133 0.000 2.226 194 I HA -0.095 4.075 4.170 0.000 0.000 0.245 194 I C 2.530 178.559 176.117 -0.147 0.000 1.100 194 I CA 1.214 62.444 61.300 -0.115 0.000 1.374 194 I CB -0.798 37.178 38.000 -0.041 0.000 1.057 194 I HN 0.208 nan 8.210 nan 0.000 0.413 195 K N 0.787 121.096 120.400 -0.151 0.000 2.057 195 K HA -0.143 4.177 4.320 0.000 0.000 0.207 195 K C 2.208 178.410 176.600 -0.664 0.000 1.049 195 K CA 1.454 57.604 56.287 -0.228 0.000 0.931 195 K CB 0.038 32.526 32.500 -0.021 0.000 0.714 195 K HN 0.250 nan 8.250 nan 0.000 0.440 196 A N 1.309 123.574 122.820 -0.925 0.000 1.883 196 A HA -0.184 4.136 4.320 0.000 0.000 0.217 196 A C 2.021 179.259 177.584 -0.576 0.000 1.186 196 A CA 1.354 52.641 52.037 -1.250 0.000 0.624 196 A CB -0.640 17.988 19.000 -0.620 0.000 0.822 196 A HN 0.347 nan 8.150 nan 0.000 0.444 197 L N -0.035 120.983 121.223 -0.341 0.000 2.017 197 L HA -0.135 4.205 4.340 0.000 0.000 0.208 197 L C 2.210 178.977 176.870 -0.171 0.000 1.073 197 L CA 2.218 56.935 54.840 -0.205 0.000 0.745 197 L CB -0.633 41.335 42.059 -0.152 0.000 0.894 197 L HN 0.348 nan 8.230 nan 0.000 0.432 198 K N -0.518 119.778 120.400 -0.174 0.000 2.103 198 K HA -0.157 4.163 4.320 0.000 0.000 0.207 198 K C 2.070 178.609 176.600 -0.102 0.000 1.048 198 K CA 1.615 57.834 56.287 -0.113 0.000 0.930 198 K CB -0.366 32.082 32.500 -0.086 0.000 0.716 198 K HN 0.611 nan 8.250 nan 0.000 0.444 199 S N 0.544 116.149 115.700 -0.160 0.000 2.507 199 S HA -0.084 4.386 4.470 0.000 0.000 0.235 199 S C 1.853 176.429 174.600 -0.040 0.000 0.988 199 S CA 1.272 59.428 58.200 -0.073 0.000 0.944 199 S CB -0.165 63.009 63.200 -0.044 0.000 0.762 199 S HN 0.289 nan 8.310 nan 0.000 0.526 200 S N 0.577 116.235 115.700 -0.071 0.000 2.524 200 S HA 0.339 4.809 4.470 0.000 0.000 0.216 200 S C 0.587 175.169 174.600 -0.031 0.000 0.987 200 S CA -0.601 57.574 58.200 -0.042 0.000 0.909 200 S CB -0.585 62.580 63.200 -0.058 0.000 0.781 200 S HN 0.486 nan 8.310 nan 0.000 0.521 201 L N 2.012 123.214 121.223 -0.034 0.000 2.466 201 L HA 0.340 4.680 4.340 0.000 0.000 0.257 201 L C 0.462 177.325 176.870 -0.012 0.000 1.189 201 L CA -0.620 54.206 54.840 -0.024 0.000 0.813 201 L CB 0.346 42.389 42.059 -0.027 0.000 1.118 201 L HN 0.202 nan 8.230 nan 0.000 0.471 202 E N 1.196 121.391 120.200 -0.009 0.000 2.338 202 E HA 0.065 4.415 4.350 0.000 0.000 0.272 202 E C -0.478 176.121 176.600 -0.002 0.000 1.029 202 E CA -0.294 56.104 56.400 -0.003 0.000 0.872 202 E CB 0.870 30.567 29.700 -0.003 0.000 1.015 202 E HN 0.404 nan 8.360 nan 0.000 0.417 203 E N 0.311 120.513 120.200 0.002 0.000 2.452 203 E HA 0.081 4.431 4.350 0.000 0.000 0.261 203 E C 0.910 177.511 176.600 0.002 0.000 0.987 203 E CA 1.099 57.501 56.400 0.004 0.000 0.926 203 E CB 0.109 29.813 29.700 0.007 0.000 0.934 203 E HN 0.693 nan 8.360 nan 0.000 0.452 204 G N 3.872 112.673 108.800 0.002 0.000 2.358 204 G HA2 -0.329 3.631 3.960 0.000 0.000 0.224 204 G HA3 -0.329 3.631 3.960 0.000 0.000 0.224 204 G C 0.217 175.116 174.900 -0.001 0.000 1.073 204 G CA 0.195 45.296 45.100 0.001 0.000 0.635 204 G HN 0.631 nan 8.290 nan 0.000 0.509 205 E N 1.612 121.810 120.200 -0.003 0.000 2.324 205 E HA 0.430 4.780 4.350 0.000 0.000 0.271 205 E C -0.081 176.515 176.600 -0.008 0.000 1.028 205 E CA -0.117 56.279 56.400 -0.006 0.000 0.890 205 E CB 0.405 30.100 29.700 -0.008 0.000 1.004 205 E HN 0.468 nan 8.360 nan 0.000 0.431 206 E N 4.022 124.218 120.200 -0.007 0.000 2.191 206 E HA 0.193 4.543 4.350 0.000 0.000 0.278 206 E C -1.099 175.496 176.600 -0.009 0.000 0.972 206 E CA -0.874 55.522 56.400 -0.006 0.000 0.804 206 E CB 0.899 30.597 29.700 -0.002 0.000 1.110 206 E HN 0.356 nan 8.360 nan 0.000 0.394 207 L N 5.681 126.897 121.223 -0.012 0.000 2.456 207 L HA 0.130 4.470 4.340 0.000 0.000 0.277 207 L C -0.124 176.742 176.870 -0.007 0.000 1.124 207 L CA 0.317 55.148 54.840 -0.015 0.000 0.880 207 L CB -0.095 41.950 42.059 -0.023 0.000 1.192 207 L HN 0.442 nan 8.230 nan 0.000 0.463 208 K N 4.402 124.797 120.400 -0.008 0.000 2.120 208 K HA 0.572 4.892 4.320 0.000 0.000 0.245 208 K C 0.006 176.605 176.600 -0.001 0.000 1.024 208 K CA -0.413 55.872 56.287 -0.002 0.000 0.906 208 K CB 0.305 32.803 32.500 -0.004 0.000 1.051 208 K HN 0.610 nan 8.250 nan 0.000 0.491 209 A N 2.670 125.494 122.820 0.007 0.000 2.532 209 A HA 0.091 4.411 4.320 0.000 0.000 0.269 209 A C -1.837 175.746 177.584 -0.002 0.000 1.079 209 A CA -0.731 51.314 52.037 0.013 0.000 0.800 209 A CB -1.057 17.956 19.000 0.022 0.000 1.000 209 A HN 0.558 nan 8.150 nan 0.000 0.522 210 P HA 0.270 nan 4.420 nan 0.000 0.278 210 P C -0.304 176.972 177.300 -0.039 0.000 1.266 210 P CA -0.551 62.526 63.100 -0.037 0.000 0.807 210 P CB 0.826 32.489 31.700 -0.061 0.000 1.094 211 E N 0.180 120.348 120.200 -0.055 0.000 2.283 211 E HA 0.387 4.737 4.350 0.000 0.000 0.278 211 E C -0.500 176.029 176.600 -0.118 0.000 1.027 211 E CA -0.447 55.918 56.400 -0.058 0.000 0.843 211 E CB 0.553 30.222 29.700 -0.051 0.000 1.062 211 E HN 0.299 nan 8.360 nan 0.000 0.401 212 I N 1.771 122.250 120.570 -0.153 0.000 2.533 212 I HA 0.534 4.704 4.170 0.000 0.000 0.290 212 I C -0.422 175.550 176.117 -0.242 0.000 1.056 212 I CA -0.696 60.395 61.300 -0.348 0.000 1.057 212 I CB 1.311 38.821 38.000 -0.816 0.000 1.240 212 I HN 0.450 nan 8.210 nan 0.000 0.423 213 A N 4.390 127.126 122.820 -0.139 0.000 2.475 213 A HA 0.931 5.251 4.320 0.000 0.000 0.301 213 A C -0.516 177.201 177.584 0.221 0.000 1.059 213 A CA -0.457 51.657 52.037 0.129 0.000 0.710 213 A CB 2.019 21.118 19.000 0.165 0.000 1.288 213 A HN 0.847 nan 8.150 nan 0.000 0.408 214 S N 0.595 116.507 115.700 0.354 0.000 2.579 214 S HA 0.816 5.286 4.470 0.000 0.000 0.272 214 S C -1.025 173.558 174.600 -0.029 0.000 1.141 214 S CA -0.542 57.807 58.200 0.248 0.000 0.843 214 S CB 1.358 64.762 63.200 0.340 0.000 1.122 214 S HN 1.517 nan 8.310 nan 0.000 0.468 215 I N 1.906 122.348 120.570 -0.214 0.000 2.656 215 I HA 0.633 4.803 4.170 0.000 0.000 0.292 215 I C -1.046 174.985 176.117 -0.144 0.000 1.144 215 I CA -0.321 60.761 61.300 -0.364 0.000 1.038 215 I CB 2.295 39.720 38.000 -0.958 0.000 1.244 215 I HN 1.088 nan 8.210 nan 0.000 0.420 216 T N 3.387 117.913 114.554 -0.048 0.000 2.932 216 T HA 0.565 4.915 4.350 0.000 0.000 0.289 216 T C -0.273 174.412 174.700 -0.025 0.000 1.039 216 T CA -0.750 61.332 62.100 -0.031 0.000 1.024 216 T CB 1.730 70.644 68.868 0.078 0.000 1.090 216 T HN 0.287 nan 8.240 nan 0.000 0.496 217 V N 2.127 122.016 119.914 -0.042 0.000 2.584 217 V HA 0.380 4.500 4.120 0.000 0.000 0.303 217 V C 1.817 177.915 176.094 0.006 0.000 1.035 217 V CA 1.399 63.683 62.300 -0.026 0.000 1.172 217 V CB -0.314 31.485 31.823 -0.039 0.000 0.896 217 V HN 1.518 nan 8.190 nan 0.000 0.486 218 G N 3.561 112.370 108.800 0.016 0.000 2.195 218 G HA2 -0.207 3.753 3.960 0.000 0.000 0.246 218 G HA3 -0.207 3.753 3.960 0.000 0.000 0.246 218 G C 0.102 175.056 174.900 0.089 0.000 0.984 218 G CA 0.109 45.231 45.100 0.037 0.000 0.633 218 G HN 0.644 nan 8.290 nan 0.000 0.525 219 N N -0.021 118.746 118.700 0.112 0.000 2.453 219 N HA 0.561 5.301 4.740 0.000 0.000 0.290 219 N C -0.078 175.543 175.510 0.185 0.000 1.250 219 N CA -0.554 52.571 53.050 0.124 0.000 0.815 219 N CB 1.314 39.842 38.487 0.067 0.000 1.381 219 N HN 0.290 nan 8.380 nan 0.000 0.510 220 K N 0.024 120.472 120.400 0.080 0.000 2.127 220 K HA 0.288 4.608 4.320 0.000 0.000 0.240 220 K C -0.401 176.190 176.600 -0.015 0.000 1.024 220 K CA -0.448 55.792 56.287 -0.078 0.000 0.918 220 K CB 0.568 32.961 32.500 -0.177 0.000 1.108 220 K HN 0.379 nan 8.250 nan 0.000 0.485 221 Y N 1.398 121.663 120.300 -0.058 0.000 2.578 221 Y HA -0.047 4.503 4.550 0.000 0.000 0.339 221 Y C 0.614 176.534 175.900 0.033 0.000 1.231 221 Y CA 0.453 58.563 58.100 0.017 0.000 1.461 221 Y CB 0.601 39.063 38.460 0.004 0.000 1.323 221 Y HN 0.441 nan 8.280 nan 0.000 0.590 222 R N 3.997 124.668 120.500 0.286 0.000 2.621 222 R HA 0.565 4.905 4.340 0.000 0.000 0.292 222 R C -1.965 174.517 176.300 0.303 0.000 0.969 222 R CA -0.853 55.383 56.100 0.227 0.000 0.887 222 R CB 1.124 31.511 30.300 0.145 0.000 1.180 222 R HN 0.400 nan 8.270 nan 0.000 0.450 223 I N 3.568 124.269 120.570 0.219 0.000 2.353 223 I HA 0.231 4.401 4.170 0.000 0.000 0.293 223 I C -0.160 176.119 176.117 0.271 0.000 0.992 223 I CA -1.208 60.223 61.300 0.219 0.000 1.268 223 I CB 0.258 38.325 38.000 0.112 0.000 1.387 223 I HN 0.580 nan 8.210 nan 0.000 0.478 224 Y N 4.457 124.784 120.300 0.045 0.000 2.442 224 Y HA 0.083 4.633 4.550 0.000 0.000 0.330 224 Y C 0.886 176.808 175.900 0.036 0.000 1.129 224 Y CA -0.727 57.399 58.100 0.043 0.000 1.365 224 Y CB 0.083 38.562 38.460 0.032 0.000 1.233 224 Y HN 0.559 nan 8.280 nan 0.000 0.529 225 D N 1.092 121.573 120.400 0.135 0.000 2.358 225 D HA 0.011 4.651 4.640 0.000 0.000 0.244 225 D C 0.819 177.182 176.300 0.105 0.000 1.163 225 D CA -0.490 53.565 54.000 0.091 0.000 0.945 225 D CB 0.476 41.303 40.800 0.045 0.000 1.152 225 D HN 0.660 nan 8.370 nan 0.000 0.451 226 Q N 0.384 120.228 119.800 0.074 0.000 2.197 226 Q HA -0.298 4.042 4.340 0.000 0.000 0.207 226 Q C 1.437 177.481 176.000 0.074 0.000 0.984 226 Q CA 1.829 57.672 55.803 0.068 0.000 0.869 226 Q CB -0.647 28.117 28.738 0.043 0.000 0.906 226 Q HN 0.834 nan 8.270 nan 0.000 0.426 227 E N 1.296 121.533 120.200 0.061 0.000 2.072 227 E HA -0.193 4.157 4.350 0.000 0.000 0.190 227 E C 1.864 178.507 176.600 0.072 0.000 0.982 227 E CA 1.042 57.472 56.400 0.050 0.000 0.803 227 E CB -0.253 29.462 29.700 0.025 0.000 0.755 227 E HN 0.522 nan 8.360 nan 0.000 0.453 228 E N 1.019 121.274 120.200 0.093 0.000 2.152 228 E HA -0.110 4.240 4.350 0.000 0.000 0.192 228 E C 2.184 178.989 176.600 0.342 0.000 0.983 228 E CA 0.789 57.272 56.400 0.138 0.000 0.818 228 E CB 0.244 29.966 29.700 0.036 0.000 0.758 228 E HN 0.158 nan 8.360 nan 0.000 0.467 229 V N 1.089 121.196 119.914 0.321 0.000 2.295 229 V HA -0.254 3.866 4.120 0.000 0.000 0.246 229 V C 2.241 178.506 176.094 0.284 0.000 1.049 229 V CA 1.864 64.364 62.300 0.333 0.000 1.024 229 V CB -0.398 31.535 31.823 0.182 0.000 0.648 229 V HN 0.138 nan 8.190 nan 0.000 0.447 230 K N 0.563 121.061 120.400 0.164 0.000 2.074 230 K HA -0.200 4.120 4.320 0.000 0.000 0.209 230 K C 1.999 178.645 176.600 0.077 0.000 1.048 230 K CA 1.503 57.851 56.287 0.101 0.000 0.926 230 K CB -0.411 32.122 32.500 0.055 0.000 0.713 230 K HN 0.398 nan 8.250 nan 0.000 0.444 231 K N -0.927 119.494 120.400 0.035 0.000 2.362 231 K HA -0.154 4.166 4.320 0.000 0.000 0.202 231 K C 1.264 177.710 176.600 -0.256 0.000 1.045 231 K CA 1.224 57.429 56.287 -0.135 0.000 0.936 231 K CB -0.148 32.207 32.500 -0.241 0.000 0.747 231 K HN 0.143 nan 8.250 nan 0.000 0.467 232 F N 0.044 120.012 119.950 0.031 0.000 2.731 232 F HA 0.173 4.700 4.527 0.000 0.000 0.298 232 F C 0.893 176.696 175.800 0.006 0.000 1.106 232 F CA -0.313 57.700 58.000 0.021 0.000 1.329 232 F CB 0.287 39.305 39.000 0.029 0.000 1.100 232 F HN -0.170 nan 8.300 nan 0.000 0.592 233 L N 0.000 121.312 121.223 0.148 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.890 54.840 0.083 0.000 0.813 233 L CB 0.000 42.097 42.059 0.064 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502